From b618bea014122430206b02aef680b3c03147f700 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 7 Nov 2024 15:55:28 -0800 Subject: [PATCH] update --- QA/tests/et_zn_dimer/et_zn_dimer.nw | 3 +- QA/tests/et_zn_dimer/et_zn_dimer.out | 3666 +++++++++++++------------- 2 files changed, 1778 insertions(+), 1891 deletions(-) diff --git a/QA/tests/et_zn_dimer/et_zn_dimer.nw b/QA/tests/et_zn_dimer/et_zn_dimer.nw index 5526b0d943..f2f99c3bc1 100644 --- a/QA/tests/et_zn_dimer/et_zn_dimer.nw +++ b/QA/tests/et_zn_dimer/et_zn_dimer.nw @@ -44,8 +44,7 @@ geometry zn_r5 end basis "ao basis" spherical - Zn1 library "ahlrichs vdz" - Zn2 library "ahlrichs vdz" + zn library "ahlrichs vdz" end charge 0 diff --git a/QA/tests/et_zn_dimer/et_zn_dimer.out b/QA/tests/et_zn_dimer/et_zn_dimer.out index 4c7fe0c681..2e62fbbd9e 100644 --- a/QA/tests/et_zn_dimer/et_zn_dimer.out +++ b/QA/tests/et_zn_dimer/et_zn_dimer.out @@ -1,4 +1,4 @@ - argument 1 = et_zn_dimer.nw + argument 1 = /data/edo/nwchem/nwchem-compilers-august-2024//QA/tests/et_zn_dimer/et_zn_dimer.nw @@ -49,8 +49,7 @@ geometry zn_r5 end basis "ao basis" spherical - Zn1 library "ahlrichs vdz" - Zn2 library "ahlrichs vdz" + zn library "ahlrichs vdz" end charge 0 @@ -246,15 +245,15 @@ task scf et - Northwest Computational Chemistry Package (NWChem) 6.0 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -279,29 +278,32 @@ task scf et Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Mon Oct 25 15:28:37 2010 + hostname = mica + program = /data/edo/nwchem/nwchem-compilers-august-2024//bin/LINUX64/nwchem + date = Thu Nov 7 15:52:15 2024 - compiled = Mon_Oct_25_14:31:37_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = et_zn_dimer.nw - prefix = zn. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.db - status = startup - nproc = 4 - time left = -1s + compiled = Thu_Nov_07_15:49:24_2024 + source = /data/edo/nwchem/nwchem-compilers-august-2024/ + nwchem branch = 7.2.3 + nwchem revision = 46732c334d + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchem-compilers-august-2024//QA/tests/et_zn_dimer/et_zn_dimer.nw + prefix = zn. + data base = ./zn.db + status = startup + nproc = 1 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -309,8 +311,8 @@ task scf et Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = . + 0 scratch = . @@ -687,53 +689,10 @@ task scf et zn1 0.00000000 0.00000000 2.50000000 zn2 0.00000000 0.00000000 -2.50000000 - library name resolved from: .nwchemrc - library file name is: - Basis "ao basis" -> "" (spherical) ----- - Zn1 (Zinc) - ---------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 8.20007116E+04 0.001421 - 1 S 1.23124718E+04 0.010891 - 1 S 2.80139442E+03 0.054057 - 1 S 7.90994243E+02 0.188475 - 1 S 2.57565511E+02 0.383465 - 1 S 8.88149334E+01 0.297238 - - 2 S 1.71863537E+02 -0.110518 - 2 S 2.03025348E+01 0.646077 - 2 S 8.34641231E+00 0.442201 - - 3 S 1.48475369E+01 -0.227053 - 3 S 2.44950295E+00 0.724332 - 3 S 9.98458218E-01 0.448365 - - 4 S 1.18913079E-01 1.000000 - - 5 S 4.22974288E-02 1.000000 - - 6 P 1.07151854E+03 0.009277 - 6 P 2.52697122E+02 0.069541 - 6 P 8.01008291E+01 0.271568 - 6 P 2.89033932E+01 0.534014 - 6 P 1.07688999E+01 0.345013 - - 7 P 5.64462125E+00 0.341296 - 7 P 2.16782913E+00 0.563905 - 7 P 8.05408983E-01 0.236761 - - 8 D 5.60889392E+01 0.029589 - 8 D 1.57519089E+01 0.158726 - 8 D 5.31158124E+00 0.379762 - 8 D 1.77379049E+00 0.468990 - - 9 D 5.19755837E-01 1.000000 - - Zn2 (Zinc) - ---------- + zn (Zinc) + --------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.20007116E+04 0.001421 @@ -778,8 +737,7 @@ task scf et ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d NWChem SCF Module @@ -798,7 +756,7 @@ task scf et charge = 0.00 wavefunction = UHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.mo + output vectors = ./zn.mo use symmetry = F symmetry adapt = F @@ -807,12 +765,11 @@ task scf et ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 0.1s + Forming initial guess at 0.2s Superposition of Atomic Density Guess @@ -846,26 +803,23 @@ task scf et #quartets = 1.035D+03 #integrals = 4.349D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 3295137 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -1777.5602821600 2.16D-06 1.46D-06 0.4 + 1 -1777.5602821593 2.16D-06 1.46D-06 0.4 Final UHF results ------------------ - Total SCF energy = -1777.560282159989 - One electron energy = -2484.085423131392 - Two electron energy = 706.525140971403 + Total SCF energy = -1777.560282159262 + One electron energy = -2484.085423131019 + Two electron energy = 706.525140971756 Nuclear repulsion energy = 0.000000000000 Sz = 0.0000 @@ -931,226 +885,220 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 6 Occ=1.000000D+00 E=-5.619807D+00 - MO Center= 4.7D-17, -4.1D-17, -6.5D-17, r^2= 1.5D-01 + MO Center= 3.5D-17, -1.8D-16, -6.5D-18, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.089497 1 Zn s 2 -0.476143 1 Zn s Vector 7 Occ=1.000000D+00 E=-3.824265D+00 - MO Center= -5.5D-18, -1.0D-16, 1.1D-16, r^2= 1.7D-01 + MO Center= -2.8D-17, 1.7D-16, -1.4D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.056649 1 Zn py 7 -0.403148 1 Zn py - 9 0.186484 1 Zn px + 10 1.074403 1 Zn py 7 -0.409921 1 Zn py Vector 8 Occ=1.000000D+00 E=-3.824265D+00 - MO Center= 2.3D-16, 1.7D-17, -1.8D-16, r^2= 1.7D-01 + MO Center= 2.3D-17, -2.5D-17, 9.1D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.057468 1 Zn px 6 -0.403460 1 Zn px - 10 -0.183616 1 Zn py + 9 1.073880 1 Zn px 6 -0.409722 1 Zn px Vector 9 Occ=1.000000D+00 E=-3.824265D+00 - MO Center= -6.8D-17, -8.4D-18, -1.6D-16, r^2= 1.7D-01 + MO Center= 5.4D-17, 1.4D-16, -1.0D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.071642 1 Zn pz 8 -0.408868 1 Zn pz + 11 1.074016 1 Zn pz 8 -0.409774 1 Zn pz Vector 10 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -9.8D-17, 8.7D-17, 2.6D-16, r^2= 2.7D-01 + MO Center= -5.4D-17, 6.4D-18, 1.3D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.786937 1 Zn d 1 20 0.287963 1 Zn d 1 - 16 0.226196 1 Zn d 2 13 0.172235 1 Zn d -1 + 14 0.844432 1 Zn d 0 19 0.309002 1 Zn d 0 Vector 11 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -3.2D-17, -1.5D-17, 1.2D-18, r^2= 2.7D-01 + MO Center= -3.6D-18, 1.0D-17, -1.1D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.830826 1 Zn d -2 17 0.304023 1 Zn d -2 + 16 0.835819 1 Zn d 2 21 0.305850 1 Zn d 2 Vector 12 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -2.7D-16, -6.4D-17, -8.3D-17, r^2= 2.7D-01 + MO Center= -1.9D-18, 2.6D-18, -1.9D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.695352 1 Zn d 2 13 0.385281 1 Zn d -1 - 15 -0.280053 1 Zn d 1 21 0.254449 1 Zn d 2 + 15 0.821576 1 Zn d 1 20 0.300639 1 Zn d 1 + 12 0.180292 1 Zn d -2 Vector 13 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -4.5D-17, 3.8D-17, 3.1D-17, r^2= 2.7D-01 + MO Center= 1.7D-17, 3.9D-18, 5.6D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.839885 1 Zn d 0 19 0.307338 1 Zn d 0 + 12 0.817418 1 Zn d -2 17 0.299117 1 Zn d -2 + 15 -0.173234 1 Zn d 1 Vector 14 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= 1.9D-17, -2.9D-18, -4.5D-18, r^2= 2.7D-01 + MO Center= 4.1D-18, -3.8D-17, 4.0D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.730415 1 Zn d -1 16 -0.418488 1 Zn d 2 - 18 0.267280 1 Zn d -1 21 -0.153137 1 Zn d 2 + 13 0.828937 1 Zn d -1 18 0.303332 1 Zn d -1 Vector 15 Occ=1.000000D+00 E=-2.871953D-01 - MO Center= 1.2D-18, 1.8D-19, -2.5D-19, r^2= 2.8D+00 + MO Center= -2.0D-18, 4.4D-20, 1.5D-18, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708228 1 Zn s 5 0.397970 1 Zn s 3 -0.383443 1 Zn s Vector 16 Occ=0.000000D+00 E= 1.797798D-01 - MO Center= 1.6D-17, 1.3D-18, 3.4D-18, r^2= 7.6D+00 + MO Center= 6.3D-18, -3.0D-17, 6.2D-18, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810889 1 Zn s 5 -1.781841 1 Zn s 3 -0.383553 1 Zn s Vector 17 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= 8.7D-18, -7.2D-19, -1.1D-18, r^2= 8.8D-01 + MO Center= 1.3D-18, -8.8D-18, 1.0D-17, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.001196 1 Zn d -2 12 -0.646253 1 Zn d -2 + 18 0.982940 1 Zn d -1 13 -0.634469 1 Zn d -1 + 17 0.214746 1 Zn d -2 19 -0.209919 1 Zn d 0 Vector 18 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= -1.3D-19, -1.9D-18, -6.2D-18, r^2= 8.8D-01 + MO Center= 9.3D-19, -2.4D-18, 3.9D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.947379 1 Zn d 1 15 -0.611516 1 Zn d 1 - 18 -0.364258 1 Zn d -1 13 0.235122 1 Zn d -1 - 17 -0.169090 1 Zn d -2 + 19 0.996370 1 Zn d 0 14 -0.643138 1 Zn d 0 + 18 0.198226 1 Zn d -1 20 -0.152061 1 Zn d 1 Vector 19 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= 3.9D-19, 2.7D-18, -2.8D-18, r^2= 8.8D-01 + MO Center= -1.5D-18, 4.5D-18, 4.9D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.912721 1 Zn d -1 13 -0.589145 1 Zn d -1 - 20 0.351599 1 Zn d 1 21 0.316411 1 Zn d 2 - 15 -0.226951 1 Zn d 1 16 -0.204237 1 Zn d 2 + 20 0.793461 1 Zn d 1 17 -0.621890 1 Zn d -2 + 15 -0.512165 1 Zn d 1 12 0.401419 1 Zn d -2 + 18 0.165005 1 Zn d -1 Vector 20 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= -2.4D-18, -1.2D-18, -6.1D-19, r^2= 8.8D-01 + MO Center= -6.6D-18, 5.6D-18, -2.3D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.967730 1 Zn d 2 16 -0.624652 1 Zn d 2 - 18 -0.269640 1 Zn d -1 13 0.174048 1 Zn d -1 - 17 -0.163326 1 Zn d -2 20 -0.151419 1 Zn d 1 + 17 0.789111 1 Zn d -2 20 0.637165 1 Zn d 1 + 12 -0.509357 1 Zn d -2 15 -0.411278 1 Zn d 1 + 18 -0.151292 1 Zn d -1 Vector 21 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= 2.8D-18, 4.9D-18, 2.1D-18, r^2= 8.8D-01 + MO Center= -3.5D-18, 4.5D-18, 5.1D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.028554 1 Zn d 0 14 -0.663912 1 Zn d 0 + 21 1.027076 1 Zn d 2 16 -0.662959 1 Zn d 2 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 6 Occ=1.000000D+00 E=-5.619807D+00 - MO Center= 4.7D-17, -4.1D-17, -6.5D-17, r^2= 1.5D-01 + MO Center= 3.5D-17, -1.8D-16, -6.5D-18, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.089497 1 Zn s 2 -0.476143 1 Zn s Vector 7 Occ=1.000000D+00 E=-3.824265D+00 - MO Center= -5.5D-18, -1.0D-16, 1.1D-16, r^2= 1.7D-01 + MO Center= -2.8D-17, 1.7D-16, -1.4D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.056649 1 Zn py 7 -0.403148 1 Zn py - 9 0.186484 1 Zn px + 10 1.074403 1 Zn py 7 -0.409921 1 Zn py Vector 8 Occ=1.000000D+00 E=-3.824265D+00 - MO Center= 2.3D-16, 1.7D-17, -1.8D-16, r^2= 1.7D-01 + MO Center= 2.3D-17, -2.5D-17, 9.1D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.057468 1 Zn px 6 -0.403460 1 Zn px - 10 -0.183616 1 Zn py + 9 1.073880 1 Zn px 6 -0.409722 1 Zn px Vector 9 Occ=1.000000D+00 E=-3.824265D+00 - MO Center= -6.8D-17, -8.4D-18, -1.6D-16, r^2= 1.7D-01 + MO Center= 5.4D-17, 1.4D-16, -1.0D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.071642 1 Zn pz 8 -0.408868 1 Zn pz + 11 1.074016 1 Zn pz 8 -0.409774 1 Zn pz Vector 10 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -9.8D-17, 8.7D-17, 2.6D-16, r^2= 2.7D-01 + MO Center= -5.4D-17, 6.4D-18, 1.3D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.786937 1 Zn d 1 20 0.287963 1 Zn d 1 - 16 0.226196 1 Zn d 2 13 0.172235 1 Zn d -1 + 14 0.844432 1 Zn d 0 19 0.309002 1 Zn d 0 Vector 11 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -3.2D-17, -1.5D-17, 1.2D-18, r^2= 2.7D-01 + MO Center= -3.6D-18, 1.0D-17, -1.1D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.830826 1 Zn d -2 17 0.304023 1 Zn d -2 + 16 0.835819 1 Zn d 2 21 0.305850 1 Zn d 2 Vector 12 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -2.7D-16, -6.4D-17, -8.3D-17, r^2= 2.7D-01 + MO Center= -1.9D-18, 2.6D-18, -1.9D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.695352 1 Zn d 2 13 0.385281 1 Zn d -1 - 15 -0.280053 1 Zn d 1 21 0.254449 1 Zn d 2 + 15 0.821576 1 Zn d 1 20 0.300639 1 Zn d 1 + 12 0.180292 1 Zn d -2 Vector 13 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -4.5D-17, 3.8D-17, 3.1D-17, r^2= 2.7D-01 + MO Center= 1.7D-17, 3.9D-18, 5.6D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.839885 1 Zn d 0 19 0.307338 1 Zn d 0 + 12 0.817418 1 Zn d -2 17 0.299117 1 Zn d -2 + 15 -0.173234 1 Zn d 1 Vector 14 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= 1.9D-17, -2.9D-18, -4.5D-18, r^2= 2.7D-01 + MO Center= 4.1D-18, -3.8D-17, 4.0D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.730415 1 Zn d -1 16 -0.418488 1 Zn d 2 - 18 0.267280 1 Zn d -1 21 -0.153137 1 Zn d 2 + 13 0.828937 1 Zn d -1 18 0.303332 1 Zn d -1 Vector 15 Occ=1.000000D+00 E=-2.871953D-01 - MO Center= 1.2D-18, 1.8D-19, -2.5D-19, r^2= 2.8D+00 + MO Center= -2.0D-18, 4.4D-20, 1.5D-18, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708228 1 Zn s 5 0.397970 1 Zn s 3 -0.383443 1 Zn s Vector 16 Occ=0.000000D+00 E= 1.797798D-01 - MO Center= 1.6D-17, 1.3D-18, 3.4D-18, r^2= 7.6D+00 + MO Center= 6.3D-18, -3.0D-17, 6.2D-18, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810889 1 Zn s 5 -1.781841 1 Zn s 3 -0.383553 1 Zn s Vector 17 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= 8.7D-18, -7.2D-19, -1.1D-18, r^2= 8.8D-01 + MO Center= 1.3D-18, -8.8D-18, 1.0D-17, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.001196 1 Zn d -2 12 -0.646253 1 Zn d -2 + 18 0.982940 1 Zn d -1 13 -0.634469 1 Zn d -1 + 17 0.214746 1 Zn d -2 19 -0.209919 1 Zn d 0 Vector 18 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= -1.3D-19, -1.9D-18, -6.2D-18, r^2= 8.8D-01 + MO Center= 9.3D-19, -2.4D-18, 3.9D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.947379 1 Zn d 1 15 -0.611516 1 Zn d 1 - 18 -0.364258 1 Zn d -1 13 0.235122 1 Zn d -1 - 17 -0.169090 1 Zn d -2 + 19 0.996370 1 Zn d 0 14 -0.643138 1 Zn d 0 + 18 0.198226 1 Zn d -1 20 -0.152061 1 Zn d 1 Vector 19 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= 3.9D-19, 2.7D-18, -2.8D-18, r^2= 8.8D-01 + MO Center= -1.5D-18, 4.5D-18, 4.9D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.912721 1 Zn d -1 13 -0.589145 1 Zn d -1 - 20 0.351599 1 Zn d 1 21 0.316411 1 Zn d 2 - 15 -0.226951 1 Zn d 1 16 -0.204237 1 Zn d 2 + 20 0.793461 1 Zn d 1 17 -0.621890 1 Zn d -2 + 15 -0.512165 1 Zn d 1 12 0.401419 1 Zn d -2 + 18 0.165005 1 Zn d -1 Vector 20 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= -2.4D-18, -1.2D-18, -6.1D-19, r^2= 8.8D-01 + MO Center= -6.6D-18, 5.6D-18, -2.3D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.967730 1 Zn d 2 16 -0.624652 1 Zn d 2 - 18 -0.269640 1 Zn d -1 13 0.174048 1 Zn d -1 - 17 -0.163326 1 Zn d -2 20 -0.151419 1 Zn d 1 + 17 0.789111 1 Zn d -2 20 0.637165 1 Zn d 1 + 12 -0.509357 1 Zn d -2 15 -0.411278 1 Zn d 1 + 18 -0.151292 1 Zn d -1 Vector 21 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= 2.8D-18, 4.9D-18, 2.1D-18, r^2= 8.8D-01 + MO Center= -3.5D-18, 4.5D-18, 5.1D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.028554 1 Zn d 0 14 -0.663912 1 Zn d 0 + 21 1.027076 1 Zn d 2 16 -0.662959 1 Zn d 2 center of mass @@ -1196,24 +1144,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -15.000000 -15.000000 30.000000 + 0 0 0 0 -0.000000 -15.000000 -15.000000 30.000000 - 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 -11.698519 -5.849259 -5.849259 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 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -11.698519 -5.849259 -5.849259 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 -11.698519 -5.849259 -5.849259 0.000000 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.4s wall: 0.4s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -1236,7 +1184,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 charge = 1.00 wavefunction = UHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znp.mo + output vectors = ./znp.mo use symmetry = F symmetry adapt = F @@ -1245,8 +1193,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d @@ -1270,7 +1217,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 LUMO = -0.080694 - Starting SCF solution at 0.7s + Starting SCF solution at 0.6s @@ -1286,36 +1233,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.035D+03 #integrals = 4.349D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -1776.8117451822 2.55D+00 7.59D-01 0.7 - 2 -1777.2824064815 1.80D-01 9.88D-02 0.7 - 3 -1777.2840481096 7.05D-03 3.95D-03 0.8 - 4 -1777.2840630839 8.93D-06 4.80D-06 0.8 + 1 -1776.8117451815 2.55D+00 8.03D-01 0.8 + 2 -1777.2824064808 1.80D-01 9.88D-02 0.9 + 3 -1777.2840481089 7.05D-03 3.95D-03 1.1 + 4 -1777.2840630832 8.93D-06 4.80D-06 1.4 Final UHF results ------------------ - Total SCF energy = -1777.284063083935 - One electron energy = -2473.786404804419 - Two electron energy = 696.502341720485 + Total SCF energy = -1777.284063083237 + One electron energy = -2473.786404802393 + Two electron energy = 696.502341719156 Nuclear repulsion energy = 0.000000000000 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.2s + Time for solution = 0.8s Final alpha eigenvalues @@ -1374,243 +1318,232 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 5 Occ=1.000000D+00 E=-3.925026D+01 - MO Center= 5.1D-17, 5.2D-17, 1.6D-17, r^2= 1.4D-02 + MO Center= -1.7D-17, -1.8D-17, 1.1D-16, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.795017 1 Zn py 6 0.568625 1 Zn px - 8 0.177858 1 Zn pz + 8 0.941167 1 Zn pz 6 -0.269911 1 Zn px + 7 -0.168440 1 Zn py Vector 6 Occ=1.000000D+00 E=-5.971794D+00 - MO Center= 1.2D-16, -7.6D-17, 1.6D-16, r^2= 1.5D-01 + MO Center= 4.4D-17, 1.1D-16, -2.5D-17, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.089570 1 Zn s 2 -0.476145 1 Zn s Vector 7 Occ=1.000000D+00 E=-4.174605D+00 - MO Center= -3.2D-16, 3.0D-16, 1.9D-16, r^2= 1.7D-01 + MO Center= -1.6D-16, 3.0D-17, 9.8D-18, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.050216 1 Zn px 6 -0.400691 1 Zn px - 11 -0.193849 1 Zn pz + 10 0.872619 1 Zn py 9 0.576902 1 Zn px + 7 -0.332932 1 Zn py 11 0.246051 1 Zn pz + 6 -0.220107 1 Zn px Vector 8 Occ=1.000000D+00 E=-4.174605D+00 - MO Center= -1.0D-16, -9.6D-17, 9.9D-17, r^2= 1.7D-01 + MO Center= 5.4D-17, -1.8D-17, -3.9D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.002192 1 Zn py 7 -0.382369 1 Zn py - 11 0.344748 1 Zn pz 9 0.177706 1 Zn px + 9 0.900933 1 Zn px 10 -0.584436 1 Zn py + 6 -0.343735 1 Zn px 7 0.222981 1 Zn py Vector 9 Occ=1.000000D+00 E=-4.174605D+00 - MO Center= -1.1D-18, 2.0D-16, -2.7D-16, r^2= 1.7D-01 + MO Center= 7.3D-17, -1.7D-16, 1.2D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.999196 1 Zn pz 8 -0.381225 1 Zn pz - 10 -0.368973 1 Zn py + 11 1.045325 1 Zn pz 8 -0.398825 1 Zn pz + 10 -0.227578 1 Zn py Vector 10 Occ=1.000000D+00 E=-1.116326D+00 - MO Center= 3.7D-17, 6.4D-17, -3.8D-17, r^2= 2.7D-01 + MO Center= -2.2D-17, 3.7D-20, -6.4D-19, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.618825 1 Zn d 2 15 0.467683 1 Zn d 1 - 14 0.236648 1 Zn d 0 12 0.234448 1 Zn d -2 - 21 0.226860 1 Zn d 2 20 0.171452 1 Zn d 1 + 16 0.835992 1 Zn d 2 21 0.306473 1 Zn d 2 Vector 11 Occ=1.000000D+00 E=-1.116326D+00 - MO Center= -2.3D-17, -6.8D-17, -4.1D-17, r^2= 2.7D-01 + MO Center= 1.7D-16, -3.2D-17, -5.3D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.776486 1 Zn d -1 12 0.319300 1 Zn d -2 - 18 0.284659 1 Zn d -1 + 12 0.835323 1 Zn d -2 17 0.306228 1 Zn d -2 Vector 12 Occ=1.000000D+00 E=-1.116326D+00 - MO Center= 7.3D-17, -2.1D-16, -6.4D-17, r^2= 2.7D-01 + MO Center= -6.6D-18, 4.6D-18, 1.3D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.731660 1 Zn d -2 13 -0.330294 1 Zn d -1 - 17 0.268225 1 Zn d -2 15 -0.243982 1 Zn d 1 + 15 0.825928 1 Zn d 1 20 0.302784 1 Zn d 1 Vector 13 Occ=1.000000D+00 E=-1.116326D+00 - MO Center= 2.7D-17, -9.0D-18, -8.4D-18, r^2= 2.7D-01 + MO Center= 2.9D-17, 1.6D-16, -6.3D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.565121 1 Zn d 0 15 -0.559522 1 Zn d 1 - 16 0.254396 1 Zn d 2 19 0.207172 1 Zn d 0 - 20 -0.205120 1 Zn d 1 + 13 0.831028 1 Zn d -1 18 0.304653 1 Zn d -1 Vector 14 Occ=1.000000D+00 E=-1.116326D+00 - MO Center= -2.8D-17, 4.3D-18, 3.8D-17, r^2= 2.7D-01 + MO Center= -3.7D-17, -3.9D-18, -2.4D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.579865 1 Zn d 0 16 -0.505722 1 Zn d 2 - 15 0.339669 1 Zn d 1 19 0.212577 1 Zn d 0 - 21 -0.185397 1 Zn d 2 + 14 0.838482 1 Zn d 0 19 0.307386 1 Zn d 0 Vector 15 Occ=1.000000D+00 E=-6.054910D-01 - MO Center= 1.3D-18, -1.9D-18, 9.3D-19, r^2= 2.2D+00 + MO Center= -3.7D-18, -3.0D-18, 4.1D-18, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993527 1 Zn s 3 -0.440624 1 Zn s Vector 16 Occ=0.000000D+00 E=-3.686734D-02 - MO Center= 5.8D-18, 8.6D-18, 3.2D-18, r^2= 8.3D+00 + MO Center= 9.0D-18, -4.0D-17, 1.1D-17, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.822855 1 Zn s 4 -1.671471 1 Zn s - 3 0.315964 1 Zn s + 5 -1.822855 1 Zn s 4 1.671471 1 Zn s + 3 -0.315964 1 Zn s Vector 17 Occ=0.000000D+00 E= 1.310387D+00 - MO Center= 5.2D-19, -8.1D-18, 8.7D-18, r^2= 8.8D-01 + MO Center= -1.6D-18, 1.2D-17, 4.0D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.003493 1 Zn d -1 13 -0.648188 1 Zn d -1 + 19 1.021457 1 Zn d 0 14 -0.659792 1 Zn d 0 Vector 18 Occ=0.000000D+00 E= 1.310387D+00 - MO Center= -1.8D-18, 4.4D-18, 1.6D-19, r^2= 8.8D-01 + MO Center= -9.7D-18, -6.6D-18, -1.0D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.004455 1 Zn d 2 16 -0.648810 1 Zn d 2 - 17 -0.175806 1 Zn d -2 + 17 1.021857 1 Zn d -2 12 -0.660050 1 Zn d -2 Vector 19 Occ=0.000000D+00 E= 1.310387D+00 - MO Center= 6.8D-18, 5.7D-19, -1.1D-18, r^2= 8.8D-01 + MO Center= -8.0D-18, -1.9D-18, -3.6D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.002945 1 Zn d -2 12 -0.647835 1 Zn d -2 - 18 -0.164407 1 Zn d -1 21 0.159467 1 Zn d 2 + 20 0.925772 1 Zn d 1 15 -0.597986 1 Zn d 1 + 21 -0.355250 1 Zn d 2 18 -0.270567 1 Zn d -1 + 16 0.229467 1 Zn d 2 13 0.174768 1 Zn d -1 Vector 20 Occ=0.000000D+00 E= 1.310387D+00 - MO Center= 2.2D-18, -2.4D-19, 2.9D-18, r^2= 8.8D-01 + MO Center= -2.6D-18, -7.3D-19, 7.4D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.019481 1 Zn d 1 15 -0.658516 1 Zn d 1 + 21 0.946280 1 Zn d 2 16 -0.611233 1 Zn d 2 + 20 0.286706 1 Zn d 1 18 -0.266614 1 Zn d -1 + 15 -0.185192 1 Zn d 1 13 0.172215 1 Zn d -1 Vector 21 Occ=0.000000D+00 E= 1.310387D+00 - MO Center= 3.5D-18, 2.5D-18, 2.5D-18, r^2= 8.8D-01 + MO Center= 1.8D-18, -7.1D-18, 1.0D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.023756 1 Zn d 0 14 -0.661277 1 Zn d 0 + 18 0.954357 1 Zn d -1 13 -0.616450 1 Zn d -1 + 20 0.341380 1 Zn d 1 15 -0.220508 1 Zn d 1 + 21 0.169349 1 Zn d 2 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 5 Occ=1.000000D+00 E=-3.925014D+01 - MO Center= -1.4D-17, 7.4D-17, 7.5D-17, r^2= 1.4D-02 + MO Center= -1.4D-17, -2.6D-18, 2.8D-17, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.680200 1 Zn pz 7 0.679878 1 Zn py - 6 -0.249144 1 Zn px + 8 0.836623 1 Zn pz 6 -0.503853 1 Zn px + 7 -0.182134 1 Zn py Vector 6 Occ=1.000000D+00 E=-5.960098D+00 - MO Center= 1.3D-15, -1.1D-15, -8.3D-16, r^2= 1.5D-01 + MO Center= 2.9D-17, 1.3D-16, -9.7D-18, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.089101 1 Zn s 2 -0.476158 1 Zn s Vector 7 Occ=1.000000D+00 E=-4.171525D+00 - MO Center= -1.0D-15, -3.1D-16, -4.0D-16, r^2= 1.7D-01 + MO Center= -2.2D-17, -3.8D-16, 1.3D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.935604 1 Zn px 10 0.522705 1 Zn py - 6 -0.357006 1 Zn px 7 -0.199453 1 Zn py + 10 1.033212 1 Zn py 7 -0.394252 1 Zn py + 9 0.256858 1 Zn px Vector 8 Occ=1.000000D+00 E=-4.171525D+00 - MO Center= -1.1D-15, 1.6D-15, 1.5D-16, r^2= 1.7D-01 + MO Center= 1.6D-16, 2.6D-17, -1.0D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.929047 1 Zn py 9 -0.528456 1 Zn px - 7 -0.354505 1 Zn py 6 0.201647 1 Zn px + 9 1.043261 1 Zn px 6 -0.398086 1 Zn px + 10 -0.251227 1 Zn py Vector 9 Occ=1.000000D+00 E=-4.171525D+00 - MO Center= 3.9D-16, 2.4D-16, 6.9D-16, r^2= 1.7D-01 + MO Center= 8.6D-17, -2.1D-18, 1.9D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.065904 1 Zn pz 8 -0.406726 1 Zn pz + 11 1.063105 1 Zn pz 8 -0.405658 1 Zn pz + 10 0.155489 1 Zn py Vector 10 Occ=1.000000D+00 E=-1.113695D+00 - MO Center= -4.8D-16, 9.6D-17, 4.3D-16, r^2= 2.7D-01 + MO Center= -3.4D-17, 1.6D-16, 2.8D-20, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.742493 1 Zn d 1 12 -0.301631 1 Zn d -2 - 13 -0.265385 1 Zn d -1 20 0.263075 1 Zn d 1 + 16 0.845478 1 Zn d 2 21 0.299564 1 Zn d 2 Vector 11 Occ=1.000000D+00 E=-1.113695D+00 - MO Center= 1.6D-16, -9.2D-17, -2.0D-16, r^2= 2.7D-01 + MO Center= 7.3D-17, -5.4D-17, -1.2D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.683410 1 Zn d -1 12 -0.499527 1 Zn d -2 - 18 0.242141 1 Zn d -1 17 -0.176989 1 Zn d -2 + 12 0.844973 1 Zn d -2 17 0.299385 1 Zn d -2 Vector 12 Occ=1.000000D+00 E=-1.113695D+00 - MO Center= -1.8D-17, -3.2D-16, 3.4D-16, r^2= 2.7D-01 + MO Center= 3.5D-18, 8.5D-19, -2.7D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.610954 1 Zn d -2 13 0.409229 1 Zn d -1 - 15 0.405780 1 Zn d 1 17 0.216469 1 Zn d -2 + 15 0.847605 1 Zn d 1 20 0.300317 1 Zn d 1 Vector 13 Occ=1.000000D+00 E=-1.113695D+00 - MO Center= 1.3D-16, -1.6D-18, 2.2D-17, r^2= 2.7D-01 + MO Center= -1.5D-18, 5.2D-17, -1.7D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.834182 1 Zn d 2 21 0.295561 1 Zn d 2 + 13 0.848318 1 Zn d -1 18 0.300570 1 Zn d -1 Vector 14 Occ=1.000000D+00 E=-1.113695D+00 - MO Center= 1.5D-16, 1.2D-17, 1.4D-18, r^2= 2.7D-01 + MO Center= -1.6D-17, 4.0D-17, -4.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.822541 1 Zn d 0 19 0.291437 1 Zn d 0 + 14 0.849023 1 Zn d 0 19 0.300820 1 Zn d 0 Vector 15 Occ=0.000000D+00 E=-2.684030D-01 - MO Center= -3.4D-17, -1.6D-17, 8.7D-18, r^2= 3.0D+00 + MO Center= -3.5D-17, 1.2D-16, -3.7D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631932 1 Zn s 5 0.472083 1 Zn s 3 -0.367641 1 Zn s Vector 16 Occ=0.000000D+00 E=-5.431111D-03 - MO Center= -9.8D-19, 1.2D-17, 6.6D-18, r^2= 7.4D+00 + MO Center= 4.4D-18, -2.6D-17, 5.9D-18, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.838896 1 Zn s 5 -1.763652 1 Zn s 3 -0.399801 1 Zn s Vector 17 Occ=0.000000D+00 E= 1.339467D+00 - MO Center= 9.0D-19, -6.9D-19, 5.3D-18, r^2= 8.8D-01 + MO Center= -8.5D-18, -6.0D-18, -7.0D-20, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.010955 1 Zn d -1 13 -0.644613 1 Zn d -1 - 17 0.202891 1 Zn d -2 + 17 1.022620 1 Zn d -2 12 -0.652051 1 Zn d -2 Vector 18 Occ=0.000000D+00 E= 1.339467D+00 - MO Center= -1.1D-18, -2.0D-18, 2.3D-18, r^2= 8.8D-01 + MO Center= -7.6D-18, 1.6D-18, -3.9D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.943707 1 Zn d 1 15 -0.601734 1 Zn d 1 - 17 0.360213 1 Zn d -2 12 -0.229682 1 Zn d -2 - 19 0.150375 1 Zn d 0 + 21 1.022027 1 Zn d 2 16 -0.651673 1 Zn d 2 Vector 19 Occ=0.000000D+00 E= 1.339467D+00 - MO Center= 4.5D-18, 1.0D-18, -2.7D-19, r^2= 8.8D-01 + MO Center= -9.8D-18, -5.0D-18, 2.5D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.933798 1 Zn d -2 12 -0.595416 1 Zn d -2 - 20 -0.373188 1 Zn d 1 15 0.237955 1 Zn d 1 - 18 -0.198150 1 Zn d -1 + 20 0.918750 1 Zn d 1 15 -0.585821 1 Zn d 1 + 18 -0.466954 1 Zn d -1 13 0.297743 1 Zn d -1 Vector 20 Occ=0.000000D+00 E= 1.339467D+00 - MO Center= -1.7D-18, 7.1D-18, -4.1D-18, r^2= 8.8D-01 + MO Center= 2.7D-18, -5.8D-18, 4.1D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.773081 1 Zn d 2 19 0.652185 1 Zn d 0 - 16 -0.492938 1 Zn d 2 14 -0.415851 1 Zn d 0 - 20 -0.182263 1 Zn d 1 + 18 0.918833 1 Zn d -1 13 -0.585874 1 Zn d -1 + 20 0.466768 1 Zn d 1 15 -0.297624 1 Zn d 1 Vector 21 Occ=0.000000D+00 E= 1.339467D+00 - MO Center= 5.3D-18, -1.8D-19, -1.9D-18, r^2= 8.8D-01 + MO Center= -2.9D-18, 1.3D-17, 1.7D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.778680 1 Zn d 0 21 -0.666038 1 Zn d 2 - 14 -0.496508 1 Zn d 0 16 0.424685 1 Zn d 2 + 19 1.030752 1 Zn d 0 14 -0.657237 1 Zn d 0 center of mass @@ -1714,7 +1647,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 1 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 Mulliken analysis of the spin density ------------------------------------- @@ -1726,9 +1659,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.002684 1 Zn s 4 0.910641 1 Zn s 5 0.086571 1 Zn s - 6 0.000000 1 Zn px - 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 6 -0.000000 1 Zn px + 7 -0.000000 1 Zn py + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py 11 0.000000 1 Zn pz @@ -1745,7 +1678,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 + 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 0.00 -0.04 0.04 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -1754,22 +1687,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -15.000000 -14.000000 30.000000 - 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 -7.512170 -5.056302 -2.455868 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 -7.512170 -5.056302 -2.455868 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 -7.512170 -5.056302 -2.455868 0.000000 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.4s wall: 0.5s + Task times cpu: 1.0s wall: 1.0s NWChem Input Module @@ -1792,7 +1725,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 charge = 1.00 wavefunction = UHF input vectors = fragment - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + output vectors = ./zna.mo use symmetry = F symmetry adapt = F @@ -1801,12 +1734,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 1.0s + Forming initial guess at 1.6s Fragment Molecular Orbital Initial Guess @@ -1857,7 +1789,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 nvirtual 7 - Starting SCF solution at 1.0s + Starting SCF solution at 1.6s @@ -1873,34 +1805,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 5.322D+03 #integrals = 2.182D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443452803 1.36D-03 4.45D-04 1.1 - 2 -3554.8443453423 2.59D-05 8.63D-06 1.1 + 1 -3554.8443452786 1.36D-03 4.46D-04 1.8 + 2 -3554.8443453407 2.59D-05 8.63D-06 2.1 Final UHF results ------------------ - Total SCF energy = -3554.844345342329 - One electron energy = -5051.536209778033 - Two electron energy = 1449.065912025731 + Total SCF energy = -3554.844345340661 + One electron energy = -5051.536209853561 + Two electron energy = 1449.065912102926 Nuclear repulsion energy = 47.625952409973 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.3s + Time for solution = 0.6s Final alpha eigenvalues @@ -1997,291 +1926,287 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= -6.6D-17, -2.8D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 4.8D-15, 7.4D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.843670 2 Zn d -2 38 0.309288 2 Zn d -2 + 33 0.844234 2 Zn d -2 38 0.309495 2 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= -3.1D-15, 2.9D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 5.1D-15, 7.8D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.843670 2 Zn d 2 42 0.309288 2 Zn d 2 + 37 0.844234 2 Zn d 2 42 0.309495 2 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= -1.3D-14, 3.2D-14, -5.0D+00, r^2= 2.7D-01 + MO Center= -1.5D-15, 1.0D-14, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.793455 2 Zn d -1 39 0.290879 2 Zn d -1 - 36 0.288645 2 Zn d 1 + 34 0.835819 2 Zn d -1 39 0.306410 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= 3.1D-15, -1.3D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 7.2D-15, 2.5D-16, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.793455 2 Zn d 1 41 0.290879 2 Zn d 1 - 34 -0.288645 2 Zn d -1 + 36 0.835819 2 Zn d 1 41 0.306410 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= -4.6D-15, -1.5D-14, -5.0D+00, r^2= 2.7D-01 + MO Center= 2.8D-15, 3.8D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844327 2 Zn d 0 40 0.309529 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.195813D-01 - MO Center= -6.4D-14, -1.2D-13, 5.0D+00, r^2= 2.7D-01 + MO Center= 4.7D-16, 1.0D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844604 1 Zn d 0 19 0.309099 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= -1.2D-14, 9.3D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= -8.8D-16, -1.5D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.649788 1 Zn d -1 15 0.539580 1 Zn d 1 - 18 0.237789 1 Zn d -1 20 0.197458 1 Zn d 1 + 13 0.806555 1 Zn d -1 18 0.295157 1 Zn d -1 + 15 0.250682 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= 9.5D-14, 9.0D-14, 5.0D+00, r^2= 2.7D-01 + MO Center= 4.3D-16, -2.6D-16, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.649788 1 Zn d 1 13 -0.539580 1 Zn d -1 - 20 0.237789 1 Zn d 1 18 -0.197458 1 Zn d -1 + 15 0.806555 1 Zn d 1 20 0.295157 1 Zn d 1 + 13 -0.250682 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= -2.5D-14, 2.5D-14, 5.0D+00, r^2= 2.7D-01 + MO Center= -8.5D-16, 1.1D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.818512 1 Zn d -2 17 0.299485 1 Zn d -2 - 16 0.208454 1 Zn d 2 + 16 0.844155 1 Zn d 2 21 0.308868 1 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= 5.8D-15, -6.8D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= 8.6D-16, -5.3D-16, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.818512 1 Zn d 2 21 0.299485 1 Zn d 2 - 12 -0.208454 1 Zn d -2 + 12 0.844155 1 Zn d -2 17 0.308868 1 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.054906D-01 - MO Center= 3.7D-16, -2.6D-16, -5.0D+00, r^2= 2.2D+00 + MO Center= -3.3D-16, 2.1D-15, -5.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.993532 2 Zn s 24 -0.440625 2 Zn s Vector 30 Occ=1.000000D+00 E=-3.401135D-01 - MO Center= 5.3D-18, -1.4D-18, 5.0D+00, r^2= 2.8D+00 + MO Center= -3.7D-19, -2.1D-19, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708224 1 Zn s 5 0.397974 1 Zn s 3 -0.383442 1 Zn s Vector 31 Occ=0.000000D+00 E=-3.686848D-02 - MO Center= -1.3D-19, -3.2D-19, -5.0D+00, r^2= 8.3D+00 + MO Center= 3.7D-15, 4.5D-14, -5.0D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.822838 2 Zn s 25 -1.671452 2 Zn s - 24 0.315960 2 Zn s + 26 -1.822838 2 Zn s 25 1.671452 2 Zn s + 24 -0.315960 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.268654D-01 - MO Center= 9.9D-18, 1.8D-17, 5.0D+00, r^2= 7.6D+00 + MO Center= 1.3D-17, -3.0D-17, 5.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810883 1 Zn s 5 -1.781835 1 Zn s 3 -0.383552 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= -7.6D-16, 9.9D-16, -5.0D+00, r^2= 8.8D-01 + MO Center= 4.6D-17, -3.2D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.028518 2 Zn d -2 33 -0.664353 2 Zn d -2 + 38 1.029014 2 Zn d -2 33 -0.664673 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= -3.4D-16, -4.6D-16, -5.0D+00, r^2= 8.8D-01 + MO Center= 9.6D-18, -4.4D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.028518 2 Zn d 2 37 -0.664353 2 Zn d 2 + 42 1.029014 2 Zn d 2 37 -0.664673 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= 2.1D-14, -1.1D-15, -5.0D+00, r^2= 8.8D-01 + MO Center= 1.9D-15, -1.5D-14, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.027573 2 Zn d 1 36 -0.663743 2 Zn d 1 + 39 1.020453 2 Zn d -1 34 -0.659144 2 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= -1.6D-15, -3.0D-14, -5.0D+00, r^2= 8.8D-01 + MO Center= -2.9D-15, -3.8D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.027573 2 Zn d -1 34 -0.663743 2 Zn d -1 + 41 1.020453 2 Zn d 1 36 -0.659144 2 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= 7.3D-16, -1.0D-14, -5.0D+00, r^2= 8.8D-01 + MO Center= -7.4D-15, 6.9D-15, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029014 2 Zn d 0 35 -0.664673 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.601672D+00 - MO Center= 8.7D-17, 3.8D-17, 5.0D+00, r^2= 8.8D-01 + MO Center= 3.4D-17, 8.7D-17, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029143 1 Zn d 0 14 -0.664321 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= 6.5D-17, 8.7D-17, 5.0D+00, r^2= 8.8D-01 + MO Center= 4.0D-17, -8.3D-18, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.831884 1 Zn d -1 20 -0.605900 1 Zn d 1 - 13 -0.536976 1 Zn d -1 15 0.391105 1 Zn d 1 + 20 1.021433 1 Zn d 1 15 -0.659329 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= 5.1D-17, -4.0D-17, 5.0D+00, r^2= 8.8D-01 + MO Center= 1.5D-17, 1.3D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.831884 1 Zn d 1 18 0.605900 1 Zn d -1 - 15 -0.536976 1 Zn d 1 13 -0.391105 1 Zn d -1 + 18 1.021433 1 Zn d -1 13 -0.659329 1 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 5.0D-15, -4.8D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 4.8D-16, 6.9D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.637581 2 Zn d -2 37 0.561753 2 Zn d 2 - 38 0.225903 2 Zn d -2 42 0.199036 2 Zn d 2 + 33 0.846093 2 Zn d -2 38 0.299782 2 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 5.2D-15, -6.2D-16, -5.0D+00, r^2= 2.7D-01 + MO Center= 2.9D-15, 4.7D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.637581 2 Zn d 2 33 -0.561753 2 Zn d -2 - 42 0.225903 2 Zn d 2 38 -0.199036 2 Zn d -2 + 37 0.846093 2 Zn d 2 42 0.299782 2 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 3.1D-16, -6.6D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 3.4D-15, 3.1D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.837021 2 Zn d -1 39 0.296567 2 Zn d -1 + 34 0.836015 2 Zn d -1 39 0.296211 2 Zn d -1 + 36 -0.152166 2 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= -1.1D-14, -3.6D-16, -5.0D+00, r^2= 2.7D-01 + MO Center= 6.4D-15, -3.5D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.837021 2 Zn d 1 41 0.296567 2 Zn d 1 + 36 0.836015 2 Zn d 1 41 0.296211 2 Zn d 1 + 34 0.152166 2 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 2.3D-14, 9.9D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 4.8D-15, -2.4D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849750 2 Zn d 0 40 0.301077 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.195812D-01 - MO Center= 5.3D-14, 1.0D-13, 5.0D+00, r^2= 2.7D-01 + MO Center= 2.1D-16, 5.7D-16, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844604 1 Zn d 0 19 0.309099 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= -1.3D-14, -1.1D-14, 5.0D+00, r^2= 2.7D-01 + MO Center= -6.7D-15, -2.6D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.807816 1 Zn d 1 20 0.295619 1 Zn d 1 - 13 0.246588 1 Zn d -1 + 15 0.778320 1 Zn d 1 13 -0.328008 1 Zn d -1 + 20 0.284825 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= -1.1D-13, -1.3D-13, 5.0D+00, r^2= 2.7D-01 + MO Center= -1.2D-15, -1.3D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.807816 1 Zn d -1 18 0.295619 1 Zn d -1 - 15 -0.246588 1 Zn d 1 + 13 0.778320 1 Zn d -1 15 0.328008 1 Zn d 1 + 18 0.284825 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= 7.0D-14, 3.9D-14, 5.0D+00, r^2= 2.7D-01 + MO Center= 5.3D-15, -4.7D-16, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844360 1 Zn d -2 17 0.308943 1 Zn d -2 + 16 0.842424 1 Zn d 2 21 0.308234 1 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= -2.6D-15, -1.7D-16, 5.0D+00, r^2= 2.7D-01 + MO Center= 2.4D-15, 3.8D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844360 1 Zn d 2 21 0.308943 1 Zn d 2 + 12 0.842424 1 Zn d -2 17 0.308234 1 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.401134D-01 - MO Center= 3.3D-18, -7.0D-19, 5.0D+00, r^2= 2.8D+00 + MO Center= 9.9D-19, 2.1D-18, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708224 1 Zn s 5 0.397974 1 Zn s 3 -0.383442 1 Zn s Vector 30 Occ=0.000000D+00 E=-2.684025D-01 - MO Center= 1.2D-17, -8.1D-18, -5.0D+00, r^2= 3.0D+00 + MO Center= 3.6D-14, -7.5D-14, -5.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.631931 2 Zn s 26 0.472083 2 Zn s 24 -0.367640 2 Zn s Vector 31 Occ=0.000000D+00 E=-5.432716D-03 - MO Center= 2.8D-18, -2.3D-18, -5.0D+00, r^2= 7.4D+00 + MO Center= 2.8D-14, -5.8D-14, -5.0D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.838872 2 Zn s 26 -1.763625 2 Zn s 24 -0.399796 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.268661D-01 - MO Center= 2.1D-17, -7.1D-18, 5.0D+00, r^2= 7.6D+00 + MO Center= 1.9D-16, -6.5D-19, 5.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810876 1 Zn s 5 -1.781829 1 Zn s 3 -0.383550 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= -7.6D-16, -7.0D-18, -5.0D+00, r^2= 8.8D-01 + MO Center= 1.2D-15, -1.3D-15, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031451 2 Zn d -2 33 -0.657682 2 Zn d -2 + 38 1.031481 2 Zn d -2 33 -0.657701 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= 6.8D-17, -2.7D-17, -5.0D+00, r^2= 8.8D-01 + MO Center= 1.2D-15, -2.9D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031451 2 Zn d 2 37 -0.657682 2 Zn d 2 + 42 1.031481 2 Zn d 2 37 -0.657701 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= 9.8D-17, -9.7D-16, -5.0D+00, r^2= 8.8D-01 + MO Center= -1.2D-16, -3.3D-14, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.026433 2 Zn d -1 34 -0.654482 2 Zn d -1 + 39 1.031512 2 Zn d -1 34 -0.657721 2 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= 4.0D-15, 4.0D-16, -5.0D+00, r^2= 8.8D-01 + MO Center= -1.2D-14, 3.9D-17, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.026433 2 Zn d 1 36 -0.654482 2 Zn d 1 + 41 1.031512 2 Zn d 1 36 -0.657721 2 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= -1.6D-14, -1.6D-15, -5.0D+00, r^2= 8.8D-01 + MO Center= -1.1D-14, 3.3D-15, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031519 2 Zn d 0 35 -0.657725 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.601672D+00 - MO Center= 4.8D-17, -1.2D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -3.3D-17, -2.8D-17, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029143 1 Zn d 0 14 -0.664321 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= -1.1D-17, -1.8D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -5.2D-17, -2.2D-17, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.027213 1 Zn d -1 13 -0.663060 1 Zn d -1 + 20 0.951422 1 Zn d 1 15 -0.614138 1 Zn d 1 + 18 -0.392352 1 Zn d -1 13 0.253261 1 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= 7.4D-17, -5.1D-18, 5.0D+00, r^2= 8.8D-01 + MO Center= 6.3D-18, -2.0D-17, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.027213 1 Zn d 1 15 -0.663060 1 Zn d 1 + 18 0.951422 1 Zn d -1 13 -0.614138 1 Zn d -1 + 20 0.392352 1 Zn d 1 15 -0.253261 1 Zn d 1 center of mass @@ -2451,7 +2376,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 Zn 30 15.00 1.00 1.00 1.00 0.64 0.36 3.00 3.00 4.04 0.96 - 2 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 2 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 Mulliken analysis of the spin density ------------------------------------- @@ -2462,18 +2387,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.000000 1 Zn s 3 0.000000 1 Zn s 4 0.000001 1 Zn s - 5 0.000000 1 Zn s + 5 -0.000000 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz - 12 0.000000 1 Zn d -2 - 13 0.000000 1 Zn d -1 - 14 0.000000 1 Zn d 0 - 15 0.000000 1 Zn d 1 - 16 0.000000 1 Zn d 2 + 11 -0.000000 1 Zn pz + 12 -0.000000 1 Zn d -2 + 13 -0.000000 1 Zn d -1 + 14 -0.000000 1 Zn d 0 + 15 -0.000000 1 Zn d 1 + 16 -0.000000 1 Zn d 2 17 0.000000 1 Zn d -2 18 0.000000 1 Zn d -1 19 0.000000 1 Zn d 0 @@ -2488,8 +2413,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.000000 2 Zn py 29 0.000000 2 Zn pz 30 0.000000 2 Zn px - 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 31 -0.000000 2 Zn py + 32 -0.000000 2 Zn pz 33 -0.007174 2 Zn d -2 34 -0.007174 2 Zn d -1 35 -0.007174 2 Zn d 0 @@ -2503,8 +2428,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 + 1 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 -0.00 -0.04 0.04 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -2513,22 +2438,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 - 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 -9.448587 0.000016 -9.448603 0.000000 2 2 0 0 -19.210411 -10.905416 -8.304995 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 -19.210411 -10.905416 -8.304995 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 70.065841 -2689.203834 -2597.326793 5356.596468 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.7s wall: 0.7s NWChem Input Module @@ -2551,7 +2476,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 charge = 1.00 wavefunction = UHF input vectors = fragment - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + output vectors = ./znb.mo use symmetry = F symmetry adapt = F @@ -2560,12 +2485,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 1.4s + Forming initial guess at 2.3s Fragment Molecular Orbital Initial Guess @@ -2616,7 +2540,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 nvirtual 6 - Starting SCF solution at 1.4s + Starting SCF solution at 2.3s @@ -2632,34 +2556,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 5.322D+03 #integrals = 2.182D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443452803 1.36D-03 4.45D-04 1.4 - 2 -3554.8443453423 2.59D-05 8.63D-06 1.4 + 1 -3554.8443452786 1.36D-03 4.46D-04 2.5 + 2 -3554.8443453407 2.59D-05 8.63D-06 2.8 Final UHF results ------------------ - Total SCF energy = -3554.844345342336 - One electron energy = -5051.536209778041 - Two electron energy = 1449.065912025732 + Total SCF energy = -3554.844345340669 + One electron energy = -5051.536209853570 + Two electron energy = 1449.065912102928 Nuclear repulsion energy = 47.625952409973 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.3s + Time for solution = 0.5s Final alpha eigenvalues @@ -2756,283 +2677,291 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= 5.4D-15, -5.1D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= 5.3D-15, -2.8D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.837871 1 Zn d -2 17 0.307162 1 Zn d -2 + 12 0.833499 1 Zn d -2 17 0.305559 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= -2.3D-15, -9.1D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= 4.2D-15, -2.3D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.837871 1 Zn d 2 21 0.307162 1 Zn d 2 + 16 0.833499 1 Zn d 2 21 0.305559 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= 1.0D-14, 6.0D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= 6.6D-16, 5.3D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.835406 1 Zn d 1 20 0.306258 1 Zn d 1 + 13 0.842806 1 Zn d -1 18 0.308971 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= -5.5D-15, -2.2D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= 8.1D-15, 7.5D-16, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.835406 1 Zn d -1 18 0.306258 1 Zn d -1 + 15 0.842806 1 Zn d 1 20 0.308971 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= 9.4D-16, 1.5D-14, 5.0D+00, r^2= 2.7D-01 + MO Center= 3.1D-15, 4.0D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844327 1 Zn d 0 19 0.309529 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.195813D-01 - MO Center= 4.3D-14, -1.2D-13, -5.0D+00, r^2= 2.7D-01 + MO Center= -1.7D-16, -4.4D-16, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844604 2 Zn d 0 40 0.309099 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= -2.7D-14, 1.2D-13, -5.0D+00, r^2= 2.7D-01 + MO Center= -1.7D-15, -2.8D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.833853 2 Zn d -1 39 0.305147 2 Zn d -1 + 36 0.696560 2 Zn d 1 34 0.477677 2 Zn d -1 + 41 0.254905 2 Zn d 1 39 0.174805 2 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= 3.9D-14, -9.3D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= -5.3D-16, 7.6D-16, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.833853 2 Zn d 1 41 0.305147 2 Zn d 1 + 34 0.696560 2 Zn d -1 36 -0.477677 2 Zn d 1 + 39 0.254905 2 Zn d -1 41 -0.174805 2 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= 6.9D-15, 7.7D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= -4.1D-16, 5.6D-16, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.829899 2 Zn d -2 38 0.303651 2 Zn d -2 - 37 -0.157109 2 Zn d 2 + 33 0.806946 2 Zn d -2 38 0.295253 2 Zn d -2 + 37 -0.249505 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= -6.1D-14, 4.4D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 2.7D-15, 2.0D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.829899 2 Zn d 2 42 0.303651 2 Zn d 2 - 33 0.157109 2 Zn d -2 + 37 0.806946 2 Zn d 2 42 0.295253 2 Zn d 2 + 33 0.249505 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.054906D-01 - MO Center= 4.1D-16, -6.1D-16, 5.0D+00, r^2= 2.2D+00 + MO Center= 1.5D-15, 2.9D-15, 5.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993532 1 Zn s 3 -0.440625 1 Zn s Vector 30 Occ=1.000000D+00 E=-3.401135D-01 - MO Center= -1.4D-19, -8.2D-18, -5.0D+00, r^2= 2.8D+00 + MO Center= 9.5D-19, -2.1D-18, -5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708224 2 Zn s 26 0.397974 2 Zn s 24 -0.383442 2 Zn s Vector 31 Occ=0.000000D+00 E=-3.686848D-02 - MO Center= 9.7D-15, -8.2D-15, 5.0D+00, r^2= 8.3D+00 + MO Center= 3.7D-14, 5.6D-14, 5.0D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.822838 1 Zn s 4 -1.671452 1 Zn s - 3 0.315960 1 Zn s + 5 -1.822838 1 Zn s 4 1.671452 1 Zn s + 3 -0.315960 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.268654D-01 - MO Center= 1.4D-18, 1.2D-17, -5.0D+00, r^2= 7.6D+00 + MO Center= 9.0D-18, -3.0D-17, -5.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810883 2 Zn s 26 -1.781835 2 Zn s 24 -0.383552 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= 3.6D-16, 1.0D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -1.6D-15, 6.4D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.028925 1 Zn d -2 12 -0.664616 1 Zn d -2 + 17 1.028980 1 Zn d -2 12 -0.664651 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= 6.8D-17, -3.2D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= 1.2D-16, 4.2D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.028925 1 Zn d 2 16 -0.664616 1 Zn d 2 + 21 1.028980 1 Zn d 2 16 -0.664651 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= -1.4D-15, -1.2D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -8.5D-16, -7.6D-15, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.024947 1 Zn d 1 15 -0.662047 1 Zn d 1 + 18 1.022597 1 Zn d -1 13 -0.660528 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= -1.2D-18, -2.8D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -3.7D-15, 4.1D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.024947 1 Zn d -1 13 -0.662047 1 Zn d -1 + 20 1.022597 1 Zn d 1 15 -0.660528 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= -7.2D-16, -4.0D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -3.3D-15, -5.1D-15, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029014 1 Zn d 0 14 -0.664673 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.601672D+00 - MO Center= -1.6D-17, -4.1D-17, -5.0D+00, r^2= 8.8D-01 + MO Center= 7.4D-18, -4.6D-17, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029143 2 Zn d 0 35 -0.664321 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= -3.5D-17, -6.0D-18, -5.0D+00, r^2= 8.8D-01 + MO Center= 1.9D-17, -6.6D-17, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.028420 2 Zn d 1 36 -0.663839 2 Zn d 1 + 39 0.995010 2 Zn d -1 34 -0.642274 2 Zn d -1 + 41 0.262867 2 Zn d 1 36 -0.169679 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= -2.9D-18, -1.4D-17, -5.0D+00, r^2= 8.8D-01 + MO Center= -2.3D-18, 2.4D-18, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.028420 2 Zn d -1 34 -0.663839 2 Zn d -1 + 41 0.995010 2 Zn d 1 36 -0.642274 2 Zn d 1 + 39 -0.262867 2 Zn d -1 34 0.169679 2 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 3.6D-14, 1.4D-13, 5.0D+00, r^2= 2.7D-01 + MO Center= 4.0D-15, -3.7D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.849480 1 Zn d 2 21 0.300982 1 Zn d 2 + 12 0.776629 1 Zn d -2 16 0.344853 1 Zn d 2 + 17 0.275169 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 3.1D-15, -5.7D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= 4.3D-15, -3.7D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.849480 1 Zn d -2 17 0.300982 1 Zn d -2 + 16 0.776629 1 Zn d 2 12 -0.344853 1 Zn d -2 + 21 0.275169 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 1.8D-14, -1.3D-13, 5.0D+00, r^2= 2.7D-01 + MO Center= -3.4D-15, -3.5D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.843100 1 Zn d -1 18 0.298721 1 Zn d -1 + 13 0.848534 1 Zn d -1 18 0.300647 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= -5.9D-14, 6.1D-16, 5.0D+00, r^2= 2.7D-01 + MO Center= -7.7D-15, -1.3D-17, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.843100 1 Zn d 1 20 0.298721 1 Zn d 1 + 15 0.848534 1 Zn d 1 20 0.300647 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 6.0D-15, 8.8D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= -9.0D-15, -2.8D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849750 1 Zn d 0 19 0.301077 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.195812D-01 - MO Center= -8.5D-14, -4.3D-14, -5.0D+00, r^2= 2.7D-01 + MO Center= -1.5D-16, -2.3D-16, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844604 2 Zn d 0 40 0.309099 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= 1.3D-13, 1.0D-13, -5.0D+00, r^2= 2.7D-01 + MO Center= 6.3D-15, -7.5D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.740173 2 Zn d -1 36 -0.406835 2 Zn d 1 - 39 0.270865 2 Zn d -1 + 36 0.741311 2 Zn d 1 34 -0.404759 2 Zn d -1 + 41 0.271281 2 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= 5.9D-14, -5.1D-14, -5.0D+00, r^2= 2.7D-01 + MO Center= -1.9D-14, -5.3D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.740173 2 Zn d 1 34 0.406835 2 Zn d -1 - 41 0.270865 2 Zn d 1 + 34 0.741311 2 Zn d -1 36 0.404759 2 Zn d 1 + 39 0.271281 2 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= -1.0D-13, -1.0D-14, -5.0D+00, r^2= 2.7D-01 + MO Center= -1.8D-15, 1.6D-14, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.837429 2 Zn d -2 38 0.306407 2 Zn d -2 + 37 0.844284 2 Zn d 2 42 0.308915 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= -3.7D-15, 4.1D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 1.5D-14, -2.9D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.837429 2 Zn d 2 42 0.306407 2 Zn d 2 + 33 0.844284 2 Zn d -2 38 0.308915 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.401134D-01 - MO Center= 6.9D-19, -4.7D-18, -5.0D+00, r^2= 2.8D+00 + MO Center= 5.3D-19, -2.9D-18, -5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708224 2 Zn s 26 0.397974 2 Zn s 24 -0.383442 2 Zn s Vector 30 Occ=0.000000D+00 E=-2.684025D-01 - MO Center= -1.8D-14, 1.7D-14, 5.0D+00, r^2= 3.0D+00 + MO Center= 1.4D-15, -4.2D-14, 5.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631931 1 Zn s 5 0.472083 1 Zn s 3 -0.367640 1 Zn s Vector 31 Occ=0.000000D+00 E=-5.432716D-03 - MO Center= -1.7D-14, 1.5D-14, 5.0D+00, r^2= 7.4D+00 + MO Center= 1.3D-15, -3.2D-14, 5.0D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.838872 1 Zn s 5 -1.763625 1 Zn s 3 -0.399796 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.268661D-01 - MO Center= -1.1D-16, 1.4D-16, -5.0D+00, r^2= 7.6D+00 + MO Center= 9.8D-18, -3.6D-16, -5.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810876 2 Zn s 26 -1.781829 2 Zn s 24 -0.383550 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= 1.0D-15, -9.0D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -5.0D-16, 1.1D-15, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.023065 1 Zn d -2 12 -0.652335 1 Zn d -2 + 17 1.031047 1 Zn d -2 12 -0.657424 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= 6.2D-16, -1.9D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -7.6D-17, -5.4D-17, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.023065 1 Zn d 2 16 -0.652335 1 Zn d 2 + 21 1.031047 1 Zn d 2 16 -0.657424 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= 5.9D-16, -6.3D-15, 5.0D+00, r^2= 8.8D-01 + MO Center= 1.9D-16, 3.5D-15, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.026580 1 Zn d -1 13 -0.654576 1 Zn d -1 + 18 1.029918 1 Zn d -1 13 -0.656705 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= -4.8D-15, -4.6D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= 9.6D-15, -5.4D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.026580 1 Zn d 1 15 -0.654576 1 Zn d 1 + 20 1.029918 1 Zn d 1 15 -0.656705 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= -3.1D-15, -4.4D-15, 5.0D+00, r^2= 8.8D-01 + MO Center= 7.0D-15, 2.3D-15, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031519 1 Zn d 0 14 -0.657725 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.601672D+00 - MO Center= 9.0D-18, -2.5D-16, -5.0D+00, r^2= 8.8D-01 + MO Center= 2.2D-17, -1.5D-17, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029143 2 Zn d 0 35 -0.664321 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= -2.2D-17, -5.7D-18, -5.0D+00, r^2= 8.8D-01 + MO Center= -1.2D-18, -1.6D-17, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.025312 2 Zn d 1 36 -0.661833 2 Zn d 1 + 39 1.015630 2 Zn d -1 34 -0.655583 2 Zn d -1 + 41 -0.166256 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= 2.8D-17, -3.3D-16, -5.0D+00, r^2= 8.8D-01 + MO Center= 3.8D-17, -6.6D-18, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.025312 2 Zn d -1 34 -0.661833 2 Zn d -1 + 41 1.015630 2 Zn d 1 36 -0.655583 2 Zn d 1 + 39 0.166256 2 Zn d -1 center of mass @@ -3201,7 +3130,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 1 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 2 Zn 30 15.00 1.00 1.00 1.00 0.64 0.36 3.00 3.00 4.04 0.96 Mulliken analysis of the spin density @@ -3214,12 +3143,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.002684 1 Zn s 4 0.910646 1 Zn s 5 0.086566 1 Zn s - 6 0.000000 1 Zn px - 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz - 9 0.000000 1 Zn px + 6 -0.000000 1 Zn px + 7 -0.000000 1 Zn py + 8 -0.000000 1 Zn pz + 9 -0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.007174 1 Zn d -2 13 -0.007174 1 Zn d -1 14 -0.007174 1 Zn d 0 @@ -3234,18 +3163,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 0.000000 2 Zn s 24 0.000000 2 Zn s 25 0.000001 2 Zn s - 26 0.000000 2 Zn s - 27 0.000000 2 Zn px + 26 -0.000000 2 Zn s + 27 -0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz - 30 0.000000 2 Zn px + 29 -0.000000 2 Zn pz + 30 -0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz - 33 0.000000 2 Zn d -2 - 34 0.000000 2 Zn d -1 - 35 0.000000 2 Zn d 0 - 36 0.000000 2 Zn d 1 - 37 0.000000 2 Zn d 2 + 32 -0.000000 2 Zn pz + 33 -0.000000 2 Zn d -2 + 34 -0.000000 2 Zn d -1 + 35 -0.000000 2 Zn d 0 + 36 -0.000000 2 Zn d 1 + 37 -0.000000 2 Zn d 2 38 0.000000 2 Zn d -2 39 0.000000 2 Zn d -1 40 0.000000 2 Zn d 0 @@ -3254,8 +3183,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 - 2 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 + 2 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -3265,21 +3194,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 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 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 9.448587 -0.000016 9.448603 0.000000 2 2 0 0 -19.210411 -10.905416 -8.304995 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 -19.210411 -10.905416 -8.304995 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 70.065841 -2689.203834 -2597.326793 5356.596468 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.6s wall: 0.6s NWChem Input Module @@ -3292,20 +3221,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3602.4702977523 - Electronic energy of products H(PP) -3602.4702977523 + Electronic energy of reactants H(RR) -3602.4702977506 + Electronic energy of products H(PP) -3602.4702977506 - Reactants/Products overlap S(RP) : -1.54D-03 + Reactants/Products overlap S(RP) : 1.54D-03 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) 7.7610754592 + One-electron contribution H1(RP) -7.7609375953 Beginning calculation of 2e contribution Two-electron integral screening (tol2e) : 1.54D-10 - Two-electron contribution H2(RP) -2.2248554131 - Total interaction energy H(RP) 5.5362200461 + Two-electron contribution H2(RP) 2.2248158700 + Total interaction energy H(RP) -5.5361217253 Electron Transfer Coupling Energy |V(RP)| 0.0000168572 3.700 cm-1 @@ -3313,7 +3242,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0.011 kcal/mol - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -3335,8 +3264,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + input vectors = ./zna.mo + output vectors = ./zna.mo use symmetry = F symmetry adapt = F @@ -3345,12 +3274,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 2.3s + Forming initial guess at 3.3s Loading old vectors from job with title : @@ -3358,7 +3286,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 2.3s + Starting SCF solution at 3.3s @@ -3374,34 +3302,31 @@ Zn -> Zn(+) ET #quartets = 5.629D+03 #integrals = 2.337D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443456354 2.30D-03 1.11D-03 2.2 - 2 -3554.8443457668 2.76D-05 8.81D-06 2.2 + 1 -3554.8443456340 2.30D-03 1.11D-03 3.5 + 2 -3554.8443457653 2.76D-05 8.81D-06 3.8 Final UHF results ------------------ - Total SCF energy = -3554.844345766752 - One electron energy = -5061.943311465471 - Two electron energy = 1454.181240798749 + Total SCF energy = -3554.844345765325 + One electron energy = -5061.943311557156 + Two electron energy = 1454.181240891861 Nuclear repulsion energy = 52.917724899970 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.3s + Time for solution = 0.6s Final alpha eigenvalues @@ -3498,287 +3423,287 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= -4.6D-16, -1.9D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 4.5D-15, 2.9D-17, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844052 2 Zn d -2 38 0.309428 2 Zn d -2 + 37 0.844260 2 Zn d 2 42 0.309504 2 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= 2.0D-15, -1.6D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 3.7D-15, -1.7D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844052 2 Zn d 2 42 0.309428 2 Zn d 2 + 33 0.844260 2 Zn d -2 38 0.309504 2 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= 3.6D-15, 9.5D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 1.9D-15, 3.1D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.745473 2 Zn d -1 36 -0.396431 2 Zn d 1 - 39 0.273289 2 Zn d -1 + 34 0.832258 2 Zn d -1 39 0.305104 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= -2.4D-14, 1.0D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= 5.5D-15, -1.4D-16, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.745473 2 Zn d 1 34 0.396431 2 Zn d -1 - 41 0.273289 2 Zn d 1 + 36 0.832258 2 Zn d 1 41 0.305104 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= 8.8D-16, -9.8D-16, -4.5D+00, r^2= 2.7D-01 + MO Center= 3.0D-15, 2.4D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844327 2 Zn d 0 40 0.309529 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.254761D-01 - MO Center= 2.1D-15, 1.4D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= 1.6D-16, 3.8D-16, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844598 1 Zn d 0 19 0.309109 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= 7.9D-15, 2.4D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 6.1D-15, -1.4D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.821907 1 Zn d -1 18 0.300781 1 Zn d -1 - 15 0.194513 1 Zn d 1 + 15 0.834981 1 Zn d 1 20 0.305565 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= -1.4D-13, 1.8D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= 2.3D-16, -3.9D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.821907 1 Zn d 1 20 0.300781 1 Zn d 1 - 13 -0.194513 1 Zn d -1 + 13 0.834981 1 Zn d -1 18 0.305565 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.254031D-01 - MO Center= 1.1D-15, 1.2D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= -5.2D-16, 8.0D-16, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844611 1 Zn d -2 17 0.309023 1 Zn d -2 + 12 0.816959 1 Zn d -2 17 0.298905 1 Zn d -2 + 16 0.214483 1 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.254031D-01 - MO Center= 1.3D-13, -4.6D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= -5.8D-15, 4.2D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844611 1 Zn d 2 21 0.309023 1 Zn d 2 + 16 0.816959 1 Zn d 2 21 0.298905 1 Zn d 2 + 12 -0.214483 1 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.054877D-01 - MO Center= 3.7D-16, -2.6D-16, -4.5D+00, r^2= 2.2D+00 + MO Center= -3.3D-16, 2.6D-15, -4.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.993531 2 Zn s 24 -0.440625 2 Zn s Vector 30 Occ=1.000000D+00 E=-3.459969D-01 - MO Center= 1.8D-18, -2.9D-18, 4.5D+00, r^2= 2.8D+00 + MO Center= -2.6D-19, -1.0D-18, 4.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708226 1 Zn s 5 0.397971 1 Zn s 3 -0.383442 1 Zn s Vector 31 Occ=0.000000D+00 E=-3.688090D-02 - MO Center= 1.8D-17, -1.4D-17, -4.5D+00, r^2= 8.3D+00 + MO Center= 3.5D-15, 4.5D-14, -4.5D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.822640 2 Zn s 25 -1.671276 2 Zn s - 24 0.315929 2 Zn s + 26 -1.822640 2 Zn s 25 1.671276 2 Zn s + 24 -0.315929 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.210241D-01 - MO Center= -1.7D-17, 4.0D-17, 4.5D+00, r^2= 7.6D+00 + MO Center= 2.8D-16, -1.7D-16, 4.5D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810809 1 Zn s 5 -1.781799 1 Zn s 3 -0.383529 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= -8.2D-16, 9.7D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= 3.3D-17, -3.2D-16, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.029011 2 Zn d -2 33 -0.664671 2 Zn d -2 + 38 1.028960 2 Zn d -2 33 -0.664638 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= -3.0D-16, -4.4D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= -3.7D-18, -4.5D-16, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029011 2 Zn d 2 37 -0.664671 2 Zn d 2 + 42 1.028960 2 Zn d 2 37 -0.664638 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= 9.9D-16, -3.2D-14, -4.5D+00, r^2= 8.8D-01 + MO Center= 3.7D-16, -4.6D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.028533 2 Zn d -1 34 -0.664362 2 Zn d -1 + 41 1.022402 2 Zn d 1 36 -0.660402 2 Zn d 1 Vector 36 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= 1.8D-14, 5.6D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= -1.8D-15, -1.5D-14, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.028533 2 Zn d 1 36 -0.664362 2 Zn d 1 + 39 1.022402 2 Zn d -1 34 -0.660402 2 Zn d -1 Vector 37 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= 4.3D-16, -1.0D-14, -4.5D+00, r^2= 8.8D-01 + MO Center= -7.1D-15, 6.9D-15, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029014 2 Zn d 0 35 -0.664673 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.595741D+00 - MO Center= 8.6D-17, 4.0D-17, 4.5D+00, r^2= 8.8D-01 + MO Center= 3.3D-17, 8.4D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029140 1 Zn d 0 14 -0.664329 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.595828D+00 - MO Center= 8.2D-17, -3.5D-17, 4.5D+00, r^2= 8.8D-01 + MO Center= -2.6D-17, 1.1D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.946492 1 Zn d 1 15 -0.610959 1 Zn d 1 - 18 0.404099 1 Zn d -1 13 -0.260845 1 Zn d -1 + 18 1.003274 1 Zn d -1 13 -0.647612 1 Zn d -1 + 20 0.229312 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.595828D+00 - MO Center= 3.5D-17, 8.2D-17, 4.5D+00, r^2= 8.8D-01 + MO Center= 8.0D-17, 1.7D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.946492 1 Zn d -1 13 -0.610959 1 Zn d -1 - 20 -0.404099 1 Zn d 1 15 0.260845 1 Zn d 1 + 20 1.003274 1 Zn d 1 15 -0.647612 1 Zn d 1 + 18 -0.229312 1 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= 4.9D-15, -3.1D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 2.6D-15, -1.9D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.849663 2 Zn d -2 38 0.301046 2 Zn d -2 + 37 0.847403 2 Zn d 2 42 0.300246 2 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= 7.1D-15, -4.9D-16, -4.5D+00, r^2= 2.7D-01 + MO Center= 2.0D-15, -1.2D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.849663 2 Zn d 2 42 0.301046 2 Zn d 2 + 33 0.847403 2 Zn d -2 38 0.300246 2 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= 1.1D-15, -4.7D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 9.0D-16, -5.3D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.840863 2 Zn d -1 39 0.297928 2 Zn d -1 + 34 0.849398 2 Zn d -1 39 0.300953 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= -7.9D-15, 1.8D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 7.6D-15, -8.5D-16, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.840863 2 Zn d 1 41 0.297928 2 Zn d 1 + 36 0.849398 2 Zn d 1 41 0.300953 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= 1.8D-14, 3.5D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 4.8D-15, -5.2D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849750 2 Zn d 0 40 0.301077 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.254761D-01 - MO Center= -6.9D-15, 7.6D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 2.2D-16, 4.7D-16, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844598 1 Zn d 0 19 0.309108 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= 3.2D-15, 2.0D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= 1.9D-15, -3.9D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.842032 1 Zn d 1 20 0.308146 1 Zn d 1 + 15 0.763771 1 Zn d 1 13 -0.360583 1 Zn d -1 + 20 0.279506 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= -1.4D-14, -1.7D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= -3.1D-15, -4.7D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.842032 1 Zn d -1 18 0.308146 1 Zn d -1 + 13 0.763771 1 Zn d -1 15 0.360583 1 Zn d 1 + 18 0.279506 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.254030D-01 - MO Center= 1.0D-14, -2.2D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= 2.0D-15, 1.6D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.832912 1 Zn d -2 17 0.304742 1 Zn d -2 + 12 0.844615 1 Zn d -2 17 0.309024 1 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.254030D-01 - MO Center= 6.4D-15, 1.0D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= -9.8D-16, 6.4D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.832912 1 Zn d 2 21 0.304742 1 Zn d 2 + 16 0.844615 1 Zn d 2 21 0.309024 1 Zn d 2 Vector 29 Occ=1.000000D+00 E=-3.459936D-01 - MO Center= 4.2D-18, 1.0D-18, 4.5D+00, r^2= 2.8D+00 + MO Center= 1.2D-18, -1.3D-18, 4.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708215 1 Zn s 5 0.397975 1 Zn s 3 -0.383438 1 Zn s Vector 30 Occ=0.000000D+00 E=-2.684019D-01 - MO Center= 7.5D-17, -2.8D-17, -4.5D+00, r^2= 3.0D+00 + MO Center= 3.6D-14, -7.6D-14, -4.5D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.631928 2 Zn s 26 0.472081 2 Zn s 24 -0.367638 2 Zn s - Vector 31 Occ=0.000000D+00 E=-5.451905D-03 - MO Center= 1.3D-16, -4.0D-17, -4.5D+00, r^2= 7.4D+00 + Vector 31 Occ=0.000000D+00 E=-5.451906D-03 + MO Center= 2.6D-14, -5.9D-14, -4.5D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.838587 2 Zn s 26 -1.763320 2 Zn s 24 -0.399741 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.210327D-01 - MO Center= -5.2D-17, 1.5D-17, 4.5D+00, r^2= 7.7D+00 + MO Center= 1.4D-15, 7.3D-16, 4.5D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810731 1 Zn s 5 -1.781726 1 Zn s 3 -0.383511 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= -7.6D-16, -1.8D-17, -4.5D+00, r^2= 8.8D-01 + MO Center= 1.3D-15, -1.3D-15, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031515 2 Zn d -2 33 -0.657723 2 Zn d -2 + 38 1.027938 2 Zn d -2 33 -0.655442 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= 6.6D-17, -2.1D-17, -4.5D+00, r^2= 8.8D-01 + MO Center= 1.1D-15, -3.0D-16, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031515 2 Zn d 2 37 -0.657723 2 Zn d 2 + 42 1.027938 2 Zn d 2 37 -0.655442 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= 3.3D-17, -8.0D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= -2.1D-17, 5.9D-15, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.030863 2 Zn d -1 34 -0.657307 2 Zn d -1 + 39 1.031516 2 Zn d -1 34 -0.657723 2 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= 4.2D-15, 1.5D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= -1.3D-14, -3.1D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.030863 2 Zn d 1 36 -0.657307 2 Zn d 1 + 41 1.031516 2 Zn d 1 36 -0.657723 2 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= -1.7D-14, -1.5D-15, -4.5D+00, r^2= 8.8D-01 + MO Center= -1.1D-14, 3.4D-15, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031519 2 Zn d 0 35 -0.657725 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.595741D+00 - MO Center= 4.4D-17, -1.2D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -3.4D-17, -3.0D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029140 1 Zn d 0 14 -0.664329 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.595829D+00 - MO Center= 1.0D-16, -2.1D-17, 4.5D+00, r^2= 8.8D-01 + MO Center= -1.5D-17, -5.1D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.006463 1 Zn d 1 15 -0.649671 1 Zn d 1 - 18 0.214880 1 Zn d -1 + 18 0.995421 1 Zn d -1 13 -0.642543 1 Zn d -1 + 20 -0.261302 1 Zn d 1 15 0.168670 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.595829D+00 - MO Center= -3.1D-17, -1.6D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -3.1D-17, 7.0D-18, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.006463 1 Zn d -1 13 -0.649671 1 Zn d -1 - 20 -0.214880 1 Zn d 1 + 20 0.995421 1 Zn d 1 15 -0.642543 1 Zn d 1 + 18 0.261302 1 Zn d -1 13 -0.168670 1 Zn d -1 center of mass @@ -3948,7 +3873,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 Zn 30 15.00 1.00 1.00 1.00 0.64 0.36 3.00 3.00 4.04 0.96 - 2 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 2 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 Mulliken analysis of the spin density ------------------------------------- @@ -3962,15 +3887,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.000003 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px - 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz - 12 0.000000 1 Zn d -2 - 13 0.000000 1 Zn d -1 - 14 0.000000 1 Zn d 0 - 15 0.000000 1 Zn d 1 - 16 0.000000 1 Zn d 2 + 10 -0.000000 1 Zn py + 11 -0.000000 1 Zn pz + 12 -0.000000 1 Zn d -2 + 13 -0.000000 1 Zn d -1 + 14 -0.000000 1 Zn d 0 + 15 -0.000000 1 Zn d 1 + 16 -0.000000 1 Zn d 2 17 0.000000 1 Zn d -2 18 0.000000 1 Zn d -1 19 0.000000 1 Zn d 0 @@ -3983,10 +3908,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.086558 2 Zn s 27 0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz - 30 0.000000 2 Zn px - 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 29 -0.000000 2 Zn pz + 30 -0.000000 2 Zn px + 31 -0.000000 2 Zn py + 32 -0.000000 2 Zn pz 33 -0.007174 2 Zn d -2 34 -0.007174 2 Zn d -1 35 -0.007174 2 Zn d 0 @@ -4000,8 +3925,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 + 1 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -4010,22 +3935,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 - 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 -8.503493 0.000041 -8.503534 0.000000 2 2 0 0 -19.210338 -10.905362 -8.304976 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 -19.210338 -10.905362 -8.304976 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 53.103529 -2180.327117 -2105.412493 4338.843139 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.7s wall: 0.7s NWChem Input Module @@ -4047,8 +3972,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + input vectors = ./znb.mo + output vectors = ./znb.mo use symmetry = F symmetry adapt = F @@ -4057,12 +3982,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 2.7s + Forming initial guess at 3.9s Loading old vectors from job with title : @@ -4070,7 +3994,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 2.7s + Starting SCF solution at 3.9s @@ -4086,34 +4010,31 @@ Zn -> Zn(+) ET #quartets = 5.629D+03 #integrals = 2.337D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443456354 2.30D-03 1.11D-03 2.5 - 2 -3554.8443457668 2.76D-05 8.81D-06 2.6 + 1 -3554.8443456340 2.30D-03 1.11D-03 4.2 + 2 -3554.8443457653 2.76D-05 8.81D-06 4.5 Final UHF results ------------------ - Total SCF energy = -3554.844345766752 - One electron energy = -5061.943311465471 - Two electron energy = 1454.181240798749 + Total SCF energy = -3554.844345765333 + One electron energy = -5061.943311557165 + Two electron energy = 1454.181240891861 Nuclear repulsion energy = 52.917724899970 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.3s + Time for solution = 0.6s Final alpha eigenvalues @@ -4210,289 +4131,289 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= 2.5D-15, -2.4D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 5.8D-15, -1.8D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.840119 1 Zn d -2 17 0.307986 1 Zn d -2 + 12 0.843687 1 Zn d -2 17 0.309294 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= 4.2D-15, -2.9D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 3.0D-15, -1.8D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.840119 1 Zn d 2 21 0.307986 1 Zn d 2 + 16 0.843687 1 Zn d 2 21 0.309294 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= -2.2D-15, 3.5D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 7.7D-15, -9.3D-16, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.706743 1 Zn d -1 15 -0.461955 1 Zn d 1 - 18 0.259090 1 Zn d -1 20 -0.169352 1 Zn d 1 + 15 0.832924 1 Zn d 1 20 0.305348 1 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= -1.7D-15, 4.0D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 5.0D-16, 5.7D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.706743 1 Zn d 1 13 0.461955 1 Zn d -1 - 20 0.259090 1 Zn d 1 18 0.169352 1 Zn d -1 + 13 0.832924 1 Zn d -1 18 0.305348 1 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= 6.2D-15, 2.7D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 3.4D-15, 3.9D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844327 1 Zn d 0 19 0.309529 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.254761D-01 - MO Center= -1.1D-14, -1.5D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= -1.8D-16, -3.5D-16, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844598 2 Zn d 0 40 0.309109 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= -6.5D-15, 6.0D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= -3.0D-15, -1.5D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.842261 2 Zn d -1 39 0.308229 2 Zn d -1 + 34 0.823392 2 Zn d -1 39 0.301324 2 Zn d -1 + 36 -0.188129 2 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= -1.5D-15, 3.0D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= -1.0D-15, 1.5D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.842261 2 Zn d 1 41 0.308229 2 Zn d 1 + 36 0.823392 2 Zn d 1 41 0.301324 2 Zn d 1 + 34 0.188129 2 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.254031D-01 - MO Center= 9.0D-15, -1.6D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 6.8D-16, 1.6D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844620 2 Zn d -2 38 0.309026 2 Zn d -2 + 37 0.840091 2 Zn d 2 42 0.307369 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.254031D-01 - MO Center= 1.0D-14, -4.6D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= 3.5D-15, -1.0D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844620 2 Zn d 2 42 0.309026 2 Zn d 2 + 33 0.840091 2 Zn d -2 38 0.307369 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.054877D-01 - MO Center= 4.9D-16, -4.5D-16, 4.5D+00, r^2= 2.2D+00 + MO Center= 1.5D-15, 2.9D-15, 4.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993531 1 Zn s 3 -0.440625 1 Zn s Vector 30 Occ=1.000000D+00 E=-3.459969D-01 - MO Center= 1.0D-19, -1.2D-17, -4.5D+00, r^2= 2.8D+00 + MO Center= 1.1D-18, -1.5D-18, -4.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708226 2 Zn s 26 0.397971 2 Zn s 24 -0.383442 2 Zn s Vector 31 Occ=0.000000D+00 E=-3.688090D-02 - MO Center= 1.1D-14, -5.5D-15, 4.5D+00, r^2= 8.3D+00 + MO Center= 3.7D-14, 5.5D-14, 4.5D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.822640 1 Zn s 4 -1.671276 1 Zn s - 3 0.315929 1 Zn s + 5 -1.822640 1 Zn s 4 1.671276 1 Zn s + 3 -0.315929 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.210241D-01 - MO Center= 1.7D-18, -9.8D-18, -4.5D+00, r^2= 7.6D+00 + MO Center= 5.4D-17, 3.9D-16, -4.5D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810809 2 Zn s 26 -1.781799 2 Zn s 24 -0.383529 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= 3.3D-16, 1.1D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -1.6D-15, 6.6D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029006 1 Zn d -2 12 -0.664668 1 Zn d -2 + 17 1.029012 1 Zn d -2 12 -0.664672 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= 3.5D-17, -3.2D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= 1.2D-16, 4.0D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029006 1 Zn d 2 16 -0.664668 1 Zn d 2 + 21 1.029012 1 Zn d 2 16 -0.664672 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= -4.2D-16, 4.8D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -6.2D-15, -2.2D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.791030 1 Zn d -1 20 0.658135 1 Zn d 1 - 13 -0.510952 1 Zn d -1 15 -0.425110 1 Zn d 1 + 20 0.972289 1 Zn d 1 15 -0.628032 1 Zn d 1 + 18 -0.336935 1 Zn d -1 13 0.217637 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= -1.6D-15, -1.3D-15, 4.5D+00, r^2= 8.8D-01 + MO Center= 1.7D-15, -5.0D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.791030 1 Zn d 1 18 -0.658135 1 Zn d -1 - 15 -0.510952 1 Zn d 1 13 0.425110 1 Zn d -1 + 18 0.972289 1 Zn d -1 13 -0.628032 1 Zn d -1 + 20 0.336935 1 Zn d 1 15 -0.217637 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= -3.1D-16, -3.1D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -3.4D-15, -5.1D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029014 1 Zn d 0 14 -0.664673 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.595741D+00 - MO Center= -1.5D-17, -4.1D-17, -4.5D+00, r^2= 8.8D-01 + MO Center= 7.8D-18, -4.8D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029140 2 Zn d 0 35 -0.664329 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.595828D+00 - MO Center= -3.7D-17, -2.4D-17, -4.5D+00, r^2= 8.8D-01 + MO Center= 1.0D-17, -7.2D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.902308 2 Zn d 1 36 -0.582439 2 Zn d 1 - 39 -0.494958 2 Zn d -1 34 0.319495 2 Zn d -1 + 39 1.019068 2 Zn d -1 34 -0.657808 2 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.595828D+00 - MO Center= -2.7D-19, -8.0D-18, -4.5D+00, r^2= 8.8D-01 + MO Center= 4.9D-18, 2.1D-18, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.902308 2 Zn d -1 34 -0.582439 2 Zn d -1 - 41 0.494958 2 Zn d 1 36 -0.319495 2 Zn d 1 + 41 1.019068 2 Zn d 1 36 -0.657808 2 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= -5.5D-15, 1.5D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 2.8D-15, -4.6D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.849181 1 Zn d -2 17 0.300876 1 Zn d -2 + 12 0.828049 1 Zn d -2 17 0.293388 1 Zn d -2 + 16 -0.190814 1 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= 2.1D-14, 7.0D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= 5.8D-15, -2.3D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.849181 1 Zn d 2 21 0.300876 1 Zn d 2 + 16 0.828049 1 Zn d 2 21 0.293388 1 Zn d 2 + 12 0.190814 1 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= 4.8D-15, -6.9D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= -2.1D-15, -4.3D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.849645 1 Zn d -1 18 0.301040 1 Zn d -1 + 13 0.849620 1 Zn d -1 18 0.301031 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= -1.7D-14, 1.5D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= -1.1D-14, 1.7D-16, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.849645 1 Zn d 1 20 0.301040 1 Zn d 1 + 15 0.849620 1 Zn d 1 20 0.301031 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= -1.8D-16, 5.7D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= -7.0D-15, -2.5D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849750 1 Zn d 0 19 0.301077 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.254761D-01 - MO Center= -9.2D-14, -9.3D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= -1.9D-16, -3.0D-16, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844598 2 Zn d 0 40 0.309108 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= 1.0D-13, 4.6D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= 6.3D-17, 1.2D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.830577 2 Zn d 1 41 0.303954 2 Zn d 1 - 34 -0.153324 2 Zn d -1 + 36 0.702748 2 Zn d 1 34 -0.468520 2 Zn d -1 + 41 0.257174 2 Zn d 1 39 -0.171457 2 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= -8.2D-15, 7.8D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= -1.9D-15, 2.4D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.830577 2 Zn d -1 39 0.303954 2 Zn d -1 - 36 0.153324 2 Zn d 1 + 34 0.702748 2 Zn d -1 36 0.468520 2 Zn d 1 + 39 0.257174 2 Zn d -1 41 0.171457 2 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.254030D-01 - MO Center= -7.1D-15, -4.3D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 1.6D-16, -1.1D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.651338 2 Zn d 2 33 0.537758 2 Zn d -2 - 42 0.238309 2 Zn d 2 38 0.196753 2 Zn d -2 + 37 0.844282 2 Zn d 2 42 0.308902 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.254030D-01 - MO Center= 6.7D-15, -2.5D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= 1.8D-15, -2.1D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.651338 2 Zn d -2 37 -0.537758 2 Zn d 2 - 38 0.238309 2 Zn d -2 42 -0.196753 2 Zn d 2 + 33 0.844282 2 Zn d -2 38 0.308902 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.459936D-01 - MO Center= -3.6D-18, -5.8D-18, -4.5D+00, r^2= 2.8D+00 + MO Center= 5.8D-19, -5.7D-18, -4.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708215 2 Zn s 26 0.397975 2 Zn s 24 -0.383438 2 Zn s Vector 30 Occ=0.000000D+00 E=-2.684019D-01 - MO Center= -2.0D-14, 1.5D-14, 4.5D+00, r^2= 3.0D+00 + MO Center= 1.1D-15, -4.1D-14, 4.5D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631928 1 Zn s 5 0.472081 1 Zn s 3 -0.367638 1 Zn s - Vector 31 Occ=0.000000D+00 E=-5.451905D-03 - MO Center= -2.0D-14, 1.2D-14, 4.5D+00, r^2= 7.4D+00 + Vector 31 Occ=0.000000D+00 E=-5.451906D-03 + MO Center= 5.6D-16, -3.0D-14, 4.5D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.838587 1 Zn s 5 -1.763320 1 Zn s 3 -0.399741 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.210327D-01 - MO Center= 1.3D-15, -1.4D-16, -4.5D+00, r^2= 7.7D+00 + MO Center= 5.7D-16, -7.4D-17, -4.5D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810731 2 Zn s 26 -1.781726 2 Zn s 24 -0.383511 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= 1.1D-15, -8.3D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -5.6D-16, 1.1D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031487 1 Zn d -2 12 -0.657705 1 Zn d -2 + 17 1.031449 1 Zn d -2 12 -0.657681 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= 4.9D-16, -3.8D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -4.2D-17, -3.8D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031487 1 Zn d 2 16 -0.657705 1 Zn d 2 + 21 1.031449 1 Zn d 2 16 -0.657681 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= 6.7D-16, -6.1D-15, 4.5D+00, r^2= 8.8D-01 + MO Center= 2.3D-16, 3.5D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.024909 1 Zn d -1 13 -0.653511 1 Zn d -1 + 18 1.029216 1 Zn d -1 13 -0.656257 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= -4.9D-15, -5.6D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= 9.3D-15, -6.3D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.024909 1 Zn d 1 15 -0.653511 1 Zn d 1 + 20 1.029216 1 Zn d 1 15 -0.656257 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= -2.9D-15, -4.3D-15, 4.5D+00, r^2= 8.8D-01 + MO Center= 7.2D-15, 2.4D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031519 1 Zn d 0 14 -0.657725 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.595741D+00 - MO Center= 7.5D-18, -2.5D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= 2.2D-17, -1.5D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029140 2 Zn d 0 35 -0.664329 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.595829D+00 - MO Center= 2.3D-17, -3.5D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= 8.5D-18, -3.0D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.026201 2 Zn d -1 34 -0.662411 2 Zn d -1 + 39 0.982090 2 Zn d -1 34 -0.633938 2 Zn d -1 + 41 0.307639 2 Zn d 1 36 -0.198581 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.595829D+00 - MO Center= -2.1D-17, -4.4D-18, -4.5D+00, r^2= 8.8D-01 + MO Center= 2.5D-17, 1.0D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.026201 2 Zn d 1 36 -0.662411 2 Zn d 1 + 41 0.982090 2 Zn d 1 36 -0.633938 2 Zn d 1 + 39 -0.307639 2 Zn d -1 34 0.198581 2 Zn d -1 center of mass @@ -4661,7 +4582,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 1 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 2 Zn 30 15.00 1.00 1.00 1.00 0.64 0.36 3.00 3.00 4.04 0.96 Mulliken analysis of the spin density @@ -4676,10 +4597,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.086558 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz - 9 0.000000 1 Zn px - 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz + 9 -0.000000 1 Zn px + 10 -0.000000 1 Zn py + 11 -0.000000 1 Zn pz 12 -0.007174 1 Zn d -2 13 -0.007174 1 Zn d -1 14 -0.007174 1 Zn d 0 @@ -4695,17 +4616,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.000000 2 Zn s 25 0.000014 2 Zn s 26 -0.000003 2 Zn s - 27 0.000000 2 Zn px + 27 -0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz - 33 0.000000 2 Zn d -2 - 34 0.000000 2 Zn d -1 - 35 0.000000 2 Zn d 0 - 36 0.000000 2 Zn d 1 - 37 0.000000 2 Zn d 2 + 32 -0.000000 2 Zn pz + 33 -0.000000 2 Zn d -2 + 34 -0.000000 2 Zn d -1 + 35 -0.000000 2 Zn d 0 + 36 -0.000000 2 Zn d 1 + 37 -0.000000 2 Zn d 2 38 0.000000 2 Zn d -2 39 0.000000 2 Zn d -1 40 0.000000 2 Zn d 0 @@ -4714,8 +4635,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 - 2 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 + 2 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -4725,21 +4646,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 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 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 8.503493 -0.000041 8.503534 0.000000 2 2 0 0 -19.210338 -10.905362 -8.304976 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 -19.210338 -10.905362 -8.304976 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 53.103529 -2180.327117 -2105.412493 4338.843139 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.7s wall: 0.7s NWChem Input Module @@ -4752,28 +4673,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3607.7620706667 - Electronic energy of products H(PP) -3607.7620706667 + Electronic energy of reactants H(RR) -3607.7620706653 + Electronic energy of products H(PP) -3607.7620706653 Reactants/Products overlap S(RP) : -6.54D-03 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) 33.1046146074 + One-electron contribution H1(RP) 33.1044331548 Beginning calculation of 2e contribution Two-electron integral screening (tol2e) : 6.54D-10 - Two-electron contribution H2(RP) -9.5052626280 - Total interaction energy H(RP) 23.5993519794 + Two-electron contribution H2(RP) -9.5052105239 + Total interaction energy H(RP) 23.5992226309 - Electron Transfer Coupling Energy |V(RP)| 0.0000626734 + Electron Transfer Coupling Energy |V(RP)| 0.0000626733 13.755 cm-1 0.001705 eV 0.039 kcal/mol - Task times cpu: 0.4s wall: 0.5s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -4795,8 +4716,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + input vectors = ./zna.mo + output vectors = ./zna.mo use symmetry = F symmetry adapt = F @@ -4805,12 +4726,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 3.5s + Forming initial guess at 5.0s Loading old vectors from job with title : @@ -4818,7 +4738,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 3.5s + Starting SCF solution at 5.0s @@ -4834,34 +4754,31 @@ Zn -> Zn(+) ET #quartets = 5.741D+03 #integrals = 2.457D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443475693 6.70D-03 3.27D-03 3.3 - 2 -3554.8443492928 2.54D-05 1.01D-05 3.4 + 1 -3554.8443475681 6.70D-03 3.27D-03 5.2 + 2 -3554.8443492917 2.54D-05 1.01D-05 5.5 Final UHF results ------------------ - Total SCF energy = -3554.844349292824 - One electron energy = -5074.951917244161 - Two electron energy = 1460.575127438872 + Total SCF energy = -3554.844349291668 + One electron energy = -5074.951916841133 + Two electron energy = 1460.575127036999 Nuclear repulsion energy = 59.532440512466 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.3s + Time for solution = 0.5s Final alpha eigenvalues @@ -4958,291 +4875,291 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= -5.5D-16, -1.5D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 3.6D-15, -8.8D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844242 2 Zn d -2 38 0.309497 2 Zn d -2 + 37 0.844187 2 Zn d 2 42 0.309477 2 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= -2.9D-16, -2.8D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 5.2D-15, -9.2D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844242 2 Zn d 2 42 0.309497 2 Zn d 2 + 33 0.844187 2 Zn d -2 38 0.309477 2 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= -2.3D-14, 7.4D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 6.6D-15, 2.1D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.798978 2 Zn d 1 41 0.292904 2 Zn d 1 - 34 0.272986 2 Zn d -1 + 36 0.771464 2 Zn d 1 34 -0.343120 2 Zn d -1 + 41 0.282817 2 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= 3.7D-15, 1.4D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= 1.9D-16, 7.3D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.798978 2 Zn d -1 39 0.292904 2 Zn d -1 - 36 -0.272986 2 Zn d 1 + 34 0.771464 2 Zn d -1 36 0.343120 2 Zn d 1 + 39 0.282817 2 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= 1.9D-15, -1.9D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 2.8D-15, 2.5D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844327 2 Zn d 0 40 0.309528 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.328917D-01 - MO Center= 3.0D-16, 9.8D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= 8.5D-17, 2.0D-16, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844588 1 Zn d 0 19 0.309124 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.328654D-01 - MO Center= -6.9D-17, -1.0D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= 3.2D-15, 9.3D-16, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.844419 1 Zn d 1 20 0.309028 1 Zn d 1 + 13 0.843663 1 Zn d -1 18 0.308751 1 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.328654D-01 - MO Center= -2.4D-14, -1.3D-13, 4.0D+00, r^2= 2.7D-01 + MO Center= 1.3D-16, 1.0D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.844419 1 Zn d -1 18 0.309028 1 Zn d -1 + 15 0.843663 1 Zn d 1 20 0.308751 1 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.327880D-01 - MO Center= 2.2D-14, -1.3D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= -3.2D-15, -1.2D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.842556 1 Zn d -2 17 0.308250 1 Zn d -2 + 12 0.842944 1 Zn d -2 17 0.308393 1 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.327880D-01 - MO Center= 7.6D-16, 3.6D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= -2.3D-16, -1.2D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.842556 1 Zn d 2 21 0.308250 1 Zn d 2 + 16 0.842944 1 Zn d 2 21 0.308393 1 Zn d 2 Vector 29 Occ=1.000000D+00 E=-6.054563D-01 - MO Center= 3.9D-16, -2.6D-16, -4.0D+00, r^2= 2.2D+00 + MO Center= -3.1D-16, 2.6D-15, -4.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.993520 2 Zn s 24 -0.440623 2 Zn s Vector 30 Occ=1.000000D+00 E=-3.533847D-01 - MO Center= 6.4D-18, -1.1D-17, 4.0D+00, r^2= 2.8D+00 + MO Center= -1.9D-17, -8.1D-18, 4.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708259 1 Zn s 5 0.397927 1 Zn s 3 -0.383446 1 Zn s Vector 31 Occ=0.000000D+00 E=-3.694932D-02 - MO Center= -8.4D-16, -1.4D-16, -4.0D+00, r^2= 8.4D+00 + MO Center= 3.3D-15, 4.6D-14, -4.0D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.821133 2 Zn s 25 -1.669961 2 Zn s - 24 0.315695 2 Zn s + 26 -1.821133 2 Zn s 25 1.669961 2 Zn s + 24 -0.315695 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.139678D-01 - MO Center= 1.4D-15, 2.0D-16, 4.0D+00, r^2= 7.8D+00 + MO Center= 2.5D-16, -9.0D-16, 4.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810390 1 Zn s 5 -1.781759 1 Zn s 3 -0.383362 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= -7.9D-16, 9.6D-16, -4.0D+00, r^2= 8.8D-01 + MO Center= 1.9D-17, -3.3D-16, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.029014 2 Zn d -2 33 -0.664673 2 Zn d -2 + 38 1.028666 2 Zn d -2 33 -0.664449 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= -2.8D-16, -4.5D-16, -4.0D+00, r^2= 8.8D-01 + MO Center= -2.3D-17, -4.5D-16, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029014 2 Zn d 2 37 -0.664673 2 Zn d 2 + 42 1.028666 2 Zn d 2 37 -0.664449 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= 7.7D-15, 2.6D-15, -4.0D+00, r^2= 8.8D-01 + MO Center= 1.1D-15, -2.9D-16, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.976506 2 Zn d 1 36 -0.630757 2 Zn d 1 - 39 -0.324509 2 Zn d -1 34 0.209610 2 Zn d -1 + 41 0.994850 2 Zn d 1 36 -0.642605 2 Zn d 1 + 39 0.262954 2 Zn d -1 34 -0.169850 2 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= 1.1D-14, -3.3D-14, -4.0D+00, r^2= 8.8D-01 + MO Center= -4.1D-15, -1.5D-14, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.976506 2 Zn d -1 34 -0.630757 2 Zn d -1 - 41 0.324509 2 Zn d 1 36 -0.209610 2 Zn d 1 + 39 0.994850 2 Zn d -1 34 -0.642605 2 Zn d -1 + 41 -0.262954 2 Zn d 1 36 0.169850 2 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.310427D+00 - MO Center= 1.2D-15, -1.2D-14, -4.0D+00, r^2= 8.8D-01 + MO Center= -5.6D-15, 7.0D-15, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029014 2 Zn d 0 35 -0.664673 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.588270D+00 - MO Center= 8.8D-17, 4.7D-17, 4.0D+00, r^2= 8.8D-01 + MO Center= 3.3D-17, 8.5D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029136 1 Zn d 0 14 -0.664341 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.588396D+00 - MO Center= 5.5D-17, -4.0D-17, 4.0D+00, r^2= 8.8D-01 + MO Center= 9.5D-17, 7.4D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.836756 1 Zn d 1 18 0.599147 1 Zn d -1 - 15 -0.540131 1 Zn d 1 13 -0.386753 1 Zn d -1 + 20 0.808309 1 Zn d 1 18 -0.637004 1 Zn d -1 + 15 -0.521768 1 Zn d 1 13 0.411190 1 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.588396D+00 - MO Center= 6.7D-17, 9.1D-17, 4.0D+00, r^2= 8.8D-01 + MO Center= -4.3D-17, 5.3D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.836756 1 Zn d -1 20 -0.599147 1 Zn d 1 - 13 -0.540131 1 Zn d -1 15 0.386753 1 Zn d 1 + 18 0.808309 1 Zn d -1 20 0.637004 1 Zn d 1 + 13 -0.521768 1 Zn d -1 15 -0.411190 1 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 4.0D-15, 1.2D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 3.0D-15, -2.6D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.791176 2 Zn d -2 37 -0.310025 2 Zn d 2 - 38 0.280324 2 Zn d -2 + 37 0.849718 2 Zn d 2 42 0.301066 2 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 4.7D-15, -1.0D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 1.7D-15, -2.3D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.791176 2 Zn d 2 33 0.310025 2 Zn d -2 - 42 0.280324 2 Zn d 2 + 33 0.849718 2 Zn d -2 38 0.301066 2 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 3.6D-15, -3.3D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 7.7D-15, -5.7D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.742956 2 Zn d -1 36 0.412422 2 Zn d 1 - 39 0.263239 2 Zn d -1 + 36 0.682759 2 Zn d 1 34 0.505881 2 Zn d -1 + 41 0.241910 2 Zn d 1 39 0.179240 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= -6.6D-15, -5.6D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 1.2D-15, 5.1D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.742956 2 Zn d 1 34 -0.412422 2 Zn d -1 - 41 0.263239 2 Zn d 1 + 34 0.682759 2 Zn d -1 36 -0.505881 2 Zn d 1 + 39 0.241910 2 Zn d -1 41 -0.179240 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 1.8D-14, 5.6D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 4.3D-15, -4.8D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849750 2 Zn d 0 40 0.301078 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.328908D-01 - MO Center= 4.3D-14, -2.6D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= 1.7D-16, 4.1D-16, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844588 1 Zn d 0 19 0.309123 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.328645D-01 - MO Center= -1.4D-14, -1.2D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= 1.6D-16, 1.5D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.670853 1 Zn d 1 13 -0.513143 1 Zn d -1 - 20 0.245508 1 Zn d 1 18 -0.187792 1 Zn d -1 + 13 0.844505 1 Zn d -1 18 0.309058 1 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.328645D-01 - MO Center= -2.7D-14, 4.0D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= -1.7D-14, 1.8D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.670853 1 Zn d -1 15 0.513143 1 Zn d 1 - 18 0.245508 1 Zn d -1 20 0.187792 1 Zn d 1 + 15 0.844505 1 Zn d 1 20 0.309058 1 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.327871D-01 - MO Center= -2.4D-15, -1.7D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= 7.7D-17, 1.8D-20, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.838554 1 Zn d 2 21 0.306785 1 Zn d 2 + 12 0.838487 1 Zn d -2 17 0.306761 1 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.327871D-01 - MO Center= -2.2D-16, -1.4D-16, 4.0D+00, r^2= 2.7D-01 + MO Center= 1.7D-14, -3.7D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.838554 1 Zn d -2 17 0.306785 1 Zn d -2 + 16 0.838487 1 Zn d 2 21 0.306761 1 Zn d 2 Vector 29 Occ=1.000000D+00 E=-3.533465D-01 - MO Center= 2.4D-17, 1.6D-17, 4.0D+00, r^2= 2.8D+00 + MO Center= -1.2D-17, -2.4D-17, 4.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708132 1 Zn s 5 0.397966 1 Zn s 3 -0.383401 1 Zn s Vector 30 Occ=0.000000D+00 E=-2.683972D-01 - MO Center= 1.0D-15, -3.0D-18, -4.0D+00, r^2= 3.1D+00 + MO Center= 3.6D-14, -7.6D-14, -4.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.631890 2 Zn s 26 0.472057 2 Zn s 24 -0.367617 2 Zn s - Vector 31 Occ=0.000000D+00 E=-5.570825D-03 - MO Center= 4.1D-15, -1.8D-17, -4.0D+00, r^2= 7.5D+00 + Vector 31 Occ=0.000000D+00 E=-5.570824D-03 + MO Center= 2.1D-14, -6.3D-14, -4.0D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.836380 2 Zn s 26 -1.760926 2 Zn s 24 -0.399320 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.140388D-01 - MO Center= -3.6D-15, -5.4D-18, 4.0D+00, r^2= 7.8D+00 + MO Center= 2.9D-17, 4.2D-15, 4.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.809762 1 Zn s 5 -1.781170 1 Zn s 3 -0.383223 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= -7.4D-16, -2.4D-17, -4.0D+00, r^2= 8.8D-01 + MO Center= 1.3D-15, -1.3D-15, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031514 2 Zn d -2 33 -0.657722 2 Zn d -2 + 38 1.027758 2 Zn d -2 33 -0.655328 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= 8.2D-17, -1.9D-17, -4.0D+00, r^2= 8.8D-01 + MO Center= 1.1D-15, -3.1D-16, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031514 2 Zn d 2 37 -0.657722 2 Zn d 2 + 42 1.027758 2 Zn d 2 37 -0.655328 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= -3.7D-18, 1.9D-16, -4.0D+00, r^2= 8.8D-01 + MO Center= -1.6D-15, 8.2D-15, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.031400 2 Zn d -1 34 -0.657650 2 Zn d -1 + 39 1.012585 2 Zn d -1 34 -0.645653 2 Zn d -1 + 41 0.196728 2 Zn d 1 Vector 36 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= 3.8D-15, 6.2D-17, -4.0D+00, r^2= 8.8D-01 + MO Center= -1.2D-14, -2.4D-15, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.031400 2 Zn d 1 36 -0.657650 2 Zn d 1 + 41 1.012585 2 Zn d 1 36 -0.645653 2 Zn d 1 + 39 -0.196728 2 Zn d -1 Vector 37 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= -1.6D-14, -2.4D-15, -4.0D+00, r^2= 8.8D-01 + MO Center= -1.0D-14, 3.5D-15, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031519 2 Zn d 0 35 -0.657725 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.588275D+00 - MO Center= 4.9D-17, -1.2D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= -3.5D-17, -2.7D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029136 1 Zn d 0 14 -0.664341 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.588401D+00 - MO Center= -1.1D-17, -1.8D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= -5.2D-17, -3.5D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.026084 1 Zn d -1 13 -0.662342 1 Zn d -1 + 20 0.873819 1 Zn d 1 15 -0.564054 1 Zn d 1 + 18 -0.543672 1 Zn d -1 13 0.350943 1 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.588401D+00 - MO Center= 7.5D-17, -7.3D-18, 4.0D+00, r^2= 8.8D-01 + MO Center= 4.4D-18, -1.2D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.026084 1 Zn d 1 15 -0.662342 1 Zn d 1 + 18 0.873819 1 Zn d -1 13 -0.564054 1 Zn d -1 + 20 0.543672 1 Zn d 1 15 -0.350943 1 Zn d 1 center of mass @@ -5412,7 +5329,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 Zn 30 15.00 1.00 1.00 1.00 0.64 0.36 3.00 3.00 4.04 0.96 - 2 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 2 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 Mulliken analysis of the spin density ------------------------------------- @@ -5426,10 +5343,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.000030 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.000001 1 Zn d -2 13 -0.000001 1 Zn d -1 14 -0.000001 1 Zn d 0 @@ -5445,12 +5362,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.002683 2 Zn s 25 0.910596 2 Zn s 26 0.086479 2 Zn s - 27 0.000000 2 Zn px - 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz - 30 0.000000 2 Zn px + 27 -0.000000 2 Zn px + 28 -0.000000 2 Zn py + 29 -0.000000 2 Zn pz + 30 -0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.007174 2 Zn d -2 34 -0.007174 2 Zn d -1 35 -0.007174 2 Zn d 0 @@ -5464,8 +5381,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 + 1 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -5474,22 +5391,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 - 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 -7.556386 0.000217 -7.556603 0.000000 - 2 2 0 0 -19.210425 -10.905221 -8.305204 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 -19.210425 -10.905221 -8.305204 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 2 0 0 -19.210425 -10.905222 -8.305204 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 -19.210425 -10.905222 -8.305204 0.000000 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 2 0 0 2 37.929881 -1725.015476 -1665.276383 3428.221739 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.5s wall: 0.6s + Task times cpu: 0.6s wall: 0.6s NWChem Input Module @@ -5511,8 +5428,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + input vectors = ./znb.mo + output vectors = ./znb.mo use symmetry = F symmetry adapt = F @@ -5521,12 +5438,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 4.2s + Forming initial guess at 5.6s Loading old vectors from job with title : @@ -5534,7 +5450,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 4.2s + Starting SCF solution at 5.6s @@ -5550,34 +5466,31 @@ Zn -> Zn(+) ET #quartets = 5.741D+03 #integrals = 2.457D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443475693 6.70D-03 3.27D-03 3.8 - 2 -3554.8443492928 2.54D-05 1.01D-05 3.8 + 1 -3554.8443475682 6.70D-03 3.27D-03 5.8 + 2 -3554.8443492917 2.54D-05 1.01D-05 6.1 Final UHF results ------------------ - Total SCF energy = -3554.844349292822 - One electron energy = -5074.951917244160 - Two electron energy = 1460.575127438872 + Total SCF energy = -3554.844349291667 + One electron energy = -5074.951916841130 + Two electron energy = 1460.575127036997 Nuclear repulsion energy = 59.532440512466 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.3s + Time for solution = 0.5s Final alpha eigenvalues @@ -5674,289 +5587,287 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= 2.1D-15, -2.5D-16, 4.0D+00, r^2= 2.7D-01 + MO Center= 5.8D-15, -1.5D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.840567 1 Zn d -2 17 0.308150 1 Zn d -2 + 12 0.841536 1 Zn d -2 17 0.308505 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= -1.8D-15, 5.2D-16, 4.0D+00, r^2= 2.7D-01 + MO Center= 6.3D-15, -7.1D-17, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.840567 1 Zn d 2 21 0.308150 1 Zn d 2 + 16 0.841536 1 Zn d 2 21 0.308505 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= 6.4D-15, 1.0D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= 6.1D-15, 1.7D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.837396 1 Zn d 1 20 0.306988 1 Zn d 1 + 15 0.830334 1 Zn d 1 20 0.304398 1 Zn d 1 + 13 -0.153082 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= 2.8D-16, 1.6D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= -1.3D-15, 2.3D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.837396 1 Zn d -1 18 0.306988 1 Zn d -1 + 13 0.830334 1 Zn d -1 18 0.304398 1 Zn d -1 + 15 0.153082 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= 2.2D-15, 1.8D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= 3.8D-15, 3.9D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844327 1 Zn d 0 19 0.309528 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.328917D-01 - MO Center= 8.1D-14, 2.6D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= -1.3D-16, -2.5D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844588 2 Zn d 0 40 0.309124 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.328654D-01 - MO Center= -1.2D-13, 6.0D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= -1.6D-15, 1.1D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.817222 2 Zn d 1 41 0.299075 2 Zn d 1 - 34 0.213323 2 Zn d -1 + 36 0.843208 2 Zn d 1 41 0.308585 2 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.328654D-01 - MO Center= 4.8D-15, -2.3D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= 1.2D-15, 1.3D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.817222 2 Zn d -1 39 0.299075 2 Zn d -1 - 36 -0.213323 2 Zn d 1 + 34 0.843208 2 Zn d -1 39 0.308585 2 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.327880D-01 - MO Center= -1.2D-14, -5.2D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= 1.6D-15, -1.2D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.839794 2 Zn d -2 38 0.307240 2 Zn d -2 + 37 0.844656 2 Zn d 2 42 0.309019 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.327880D-01 - MO Center= 5.0D-14, -1.1D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= -1.2D-15, 1.2D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.839794 2 Zn d 2 42 0.307240 2 Zn d 2 + 33 0.844656 2 Zn d -2 38 0.309019 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.054563D-01 - MO Center= 6.5D-16, -1.7D-16, 4.0D+00, r^2= 2.2D+00 + MO Center= 1.5D-15, 3.0D-15, 4.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993520 1 Zn s 3 -0.440623 1 Zn s Vector 30 Occ=1.000000D+00 E=-3.533847D-01 - MO Center= -2.2D-17, -5.8D-17, -4.0D+00, r^2= 2.8D+00 + MO Center= 5.6D-18, 8.9D-19, -4.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708259 2 Zn s 26 0.397927 2 Zn s 24 -0.383446 2 Zn s Vector 31 Occ=0.000000D+00 E=-3.694932D-02 - MO Center= 1.4D-14, -5.4D-16, 4.0D+00, r^2= 8.4D+00 + MO Center= 3.7D-14, 5.4D-14, 4.0D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.821133 1 Zn s 4 -1.669961 1 Zn s - 3 0.315695 1 Zn s + 5 -1.821133 1 Zn s 4 1.669961 1 Zn s + 3 -0.315695 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.139678D-01 - MO Center= -2.1D-17, -1.6D-17, -4.0D+00, r^2= 7.8D+00 + MO Center= 2.8D-16, 1.4D-15, -4.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810390 2 Zn s 26 -1.781759 2 Zn s 24 -0.383362 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= 3.1D-16, 9.0D-17, 4.0D+00, r^2= 8.8D-01 + MO Center= -1.6D-15, 6.4D-16, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029010 1 Zn d -2 12 -0.664670 1 Zn d -2 + 17 1.028967 1 Zn d -2 12 -0.664643 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= 1.6D-17, -3.4D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= 1.2D-16, 4.2D-16, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029010 1 Zn d 2 16 -0.664670 1 Zn d 2 + 21 1.028967 1 Zn d 2 16 -0.664643 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= -1.1D-15, 1.5D-15, 4.0D+00, r^2= 8.8D-01 + MO Center= -5.7D-15, -2.1D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.823093 1 Zn d -1 20 0.617566 1 Zn d 1 - 13 -0.531662 1 Zn d -1 15 -0.398906 1 Zn d 1 + 20 0.964675 1 Zn d 1 15 -0.623115 1 Zn d 1 + 18 -0.358150 1 Zn d -1 13 0.231341 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= -3.9D-15, -2.9D-15, 4.0D+00, r^2= 8.8D-01 + MO Center= 2.0D-15, -5.3D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.823093 1 Zn d 1 18 -0.617566 1 Zn d -1 - 15 -0.531662 1 Zn d 1 13 0.398906 1 Zn d -1 + 18 0.964675 1 Zn d -1 13 -0.623115 1 Zn d -1 + 20 0.358150 1 Zn d 1 15 -0.231341 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.310427D+00 - MO Center= 2.4D-15, -1.6D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= -4.0D-15, -4.9D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029014 1 Zn d 0 14 -0.664673 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.588270D+00 - MO Center= -1.6D-17, -5.3D-17, -4.0D+00, r^2= 8.8D-01 + MO Center= 8.8D-18, -4.7D-17, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029136 2 Zn d 0 35 -0.664341 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.588396D+00 - MO Center= -9.3D-19, -3.1D-17, -4.0D+00, r^2= 8.8D-01 + MO Center= 1.8D-17, -4.4D-19, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.028810 2 Zn d -1 34 -0.664103 2 Zn d -1 + 41 1.028760 2 Zn d 1 36 -0.664071 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.588396D+00 - MO Center= -3.6D-17, -2.3D-18, -4.0D+00, r^2= 8.8D-01 + MO Center= -2.2D-18, -6.9D-17, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.028810 2 Zn d 1 36 -0.664103 2 Zn d 1 + 39 1.028760 2 Zn d -1 34 -0.664071 2 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 2.1D-15, 2.0D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= 4.1D-16, -4.0D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.847277 1 Zn d -2 17 0.300201 1 Zn d -2 + 12 0.849133 1 Zn d -2 17 0.300859 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 1.7D-15, 2.6D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= 6.8D-15, -2.6D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.847277 1 Zn d 2 21 0.300201 1 Zn d 2 + 16 0.849133 1 Zn d 2 21 0.300859 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= -3.0D-15, -2.2D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= -1.9D-15, -3.3D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.842337 1 Zn d -1 18 0.298451 1 Zn d -1 + 13 0.712314 1 Zn d -1 15 0.463340 1 Zn d 1 + 18 0.252382 1 Zn d -1 20 0.164168 1 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 3.4D-15, 5.8D-16, 4.0D+00, r^2= 2.7D-01 + MO Center= -1.1D-14, -1.0D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.842337 1 Zn d 1 20 0.298451 1 Zn d 1 + 15 0.712314 1 Zn d 1 13 -0.463340 1 Zn d -1 + 20 0.252382 1 Zn d 1 18 -0.164168 1 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= -1.1D-15, 2.9D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= -5.8D-15, -2.5D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849750 1 Zn d 0 19 0.301078 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.328908D-01 - MO Center= 1.7D-14, -1.9D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= -1.3D-16, -2.3D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844588 2 Zn d 0 40 0.309123 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.328645D-01 - MO Center= -9.8D-15, 2.7D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= -7.5D-15, 5.0D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.746220 2 Zn d -1 36 0.395620 2 Zn d 1 - 39 0.273089 2 Zn d -1 + 36 0.815850 2 Zn d 1 41 0.298571 2 Zn d 1 + 34 -0.218514 2 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.328645D-01 - MO Center= -1.2D-14, -4.4D-16, -4.0D+00, r^2= 2.7D-01 + MO Center= -1.0D-14, -1.9D-14, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.746220 2 Zn d 1 34 -0.395620 2 Zn d -1 - 41 0.273089 2 Zn d 1 + 34 0.815850 2 Zn d -1 39 0.298571 2 Zn d -1 + 36 0.218514 2 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.327871D-01 - MO Center= 4.7D-15, 3.2D-16, -4.0D+00, r^2= 2.7D-01 + MO Center= 1.4D-14, 1.8D-14, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.788604 2 Zn d -2 37 0.302570 2 Zn d 2 - 38 0.288511 2 Zn d -2 + 37 0.844649 2 Zn d 2 42 0.309015 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.327871D-01 - MO Center= 4.1D-17, -7.9D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 3.9D-15, -3.9D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.788604 2 Zn d 2 33 -0.302570 2 Zn d -2 - 42 0.288511 2 Zn d 2 + 33 0.844649 2 Zn d -2 38 0.309015 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.533465D-01 - MO Center= -3.9D-17, -9.8D-18, -4.0D+00, r^2= 2.8D+00 + MO Center= -1.0D-17, -3.4D-17, -4.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708132 2 Zn s 26 0.397966 2 Zn s 24 -0.383401 2 Zn s Vector 30 Occ=0.000000D+00 E=-2.683972D-01 - MO Center= -2.1D-14, 1.3D-14, 4.0D+00, r^2= 3.1D+00 + MO Center= 8.3D-16, -4.1D-14, 4.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631890 1 Zn s 5 0.472057 1 Zn s 3 -0.367617 1 Zn s - Vector 31 Occ=0.000000D+00 E=-5.570825D-03 - MO Center= -2.9D-14, 5.7D-15, 4.0D+00, r^2= 7.5D+00 + Vector 31 Occ=0.000000D+00 E=-5.570824D-03 + MO Center= -2.4D-15, -3.0D-14, 4.0D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.836380 1 Zn s 5 -1.760926 1 Zn s 3 -0.399320 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.140388D-01 - MO Center= -7.6D-17, 2.6D-17, -4.0D+00, r^2= 7.8D+00 + MO Center= 3.2D-15, -4.5D-16, -4.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.809762 2 Zn s 26 -1.781170 2 Zn s 24 -0.383223 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= 1.1D-15, -8.3D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= -5.6D-16, 1.1D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031518 1 Zn d -2 12 -0.657725 1 Zn d -2 + 17 1.031517 1 Zn d -2 12 -0.657725 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= 4.5D-16, -5.0D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= -6.7D-17, -4.8D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031518 1 Zn d 2 16 -0.657725 1 Zn d 2 + 21 1.031517 1 Zn d 2 16 -0.657725 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= 7.5D-16, -5.2D-15, 4.0D+00, r^2= 8.8D-01 + MO Center= 2.3D-16, 3.2D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.020484 1 Zn d -1 13 -0.650689 1 Zn d -1 - 20 0.150474 1 Zn d 1 + 18 1.028704 1 Zn d -1 13 -0.655931 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= -6.2D-15, -9.2D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= 9.2D-15, -6.8D-16, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.020484 1 Zn d 1 15 -0.650689 1 Zn d 1 - 18 -0.150474 1 Zn d -1 + 20 1.028704 1 Zn d 1 15 -0.655931 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= -1.6D-15, -4.7D-15, 4.0D+00, r^2= 8.8D-01 + MO Center= 7.5D-15, 2.7D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031519 1 Zn d 0 14 -0.657725 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.588275D+00 - MO Center= 1.3D-17, -2.5D-16, -4.0D+00, r^2= 8.8D-01 + MO Center= 2.6D-17, -1.3D-17, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029136 2 Zn d 0 35 -0.664341 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.588401D+00 - MO Center= -4.8D-17, -3.6D-16, -4.0D+00, r^2= 8.8D-01 + MO Center= 3.7D-17, 7.8D-20, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.020362 2 Zn d -1 34 -0.658649 2 Zn d -1 + 41 1.029013 2 Zn d 1 36 -0.664233 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.588401D+00 - MO Center= 4.6D-17, -9.0D-18, -4.0D+00, r^2= 8.8D-01 + MO Center= -4.7D-21, -2.0D-17, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.020362 2 Zn d 1 36 -0.658649 2 Zn d 1 + 39 1.029013 2 Zn d -1 34 -0.664233 2 Zn d -1 center of mass @@ -6125,7 +6036,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 1 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 2 Zn 30 15.00 1.00 1.00 1.00 0.64 0.36 3.00 3.00 4.04 0.96 Mulliken analysis of the spin density @@ -6138,12 +6049,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.002683 1 Zn s 4 0.910596 1 Zn s 5 0.086479 1 Zn s - 6 0.000000 1 Zn px - 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz - 9 0.000000 1 Zn px - 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 6 -0.000000 1 Zn px + 7 -0.000000 1 Zn py + 8 -0.000000 1 Zn pz + 9 -0.000000 1 Zn px + 10 -0.000000 1 Zn py + 11 -0.000000 1 Zn pz 12 -0.007174 1 Zn d -2 13 -0.007174 1 Zn d -1 14 -0.007174 1 Zn d 0 @@ -6161,10 +6072,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.000030 2 Zn s 27 0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.000001 2 Zn d -2 34 -0.000001 2 Zn d -1 35 -0.000001 2 Zn d 0 @@ -6178,8 +6089,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 - 2 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 + 2 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -6189,21 +6100,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 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 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 7.556386 -0.000217 7.556603 0.000000 - 2 2 0 0 -19.210425 -10.905221 -8.305204 0.000000 + 2 2 0 0 -19.210425 -10.905222 -8.305204 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 -19.210425 -10.905221 -8.305204 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -19.210425 -10.905222 -8.305204 0.000000 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 2 0 0 2 37.929881 -1725.015476 -1665.276383 3428.221739 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.6s wall: 0.6s NWChem Input Module @@ -6216,22 +6127,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3614.3767898053 - Electronic energy of products H(PP) -3614.3767898053 + Electronic energy of reactants H(RR) -3614.3767898041 + Electronic energy of products H(PP) -3614.3767898041 Reactants/Products overlap S(RP) : 2.28D-02 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) -115.8323874679 + One-electron contribution H1(RP) -115.8351162782 Beginning calculation of 2e contribution Two-electron integral screening (tol2e) : 2.28D-09 - Two-electron contribution H2(RP) 33.3218306414 - Total interaction energy H(RP) -82.5105568265 + Two-electron contribution H2(RP) 33.3226160247 + Total interaction energy H(RP) -82.5125002535 - Electron Transfer Coupling Energy |V(RP)| 0.0002194240 + Electron Transfer Coupling Energy |V(RP)| 0.0002194239 48.158 cm-1 0.005971 eV 0.138 kcal/mol @@ -6259,8 +6170,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + input vectors = ./zna.mo + output vectors = ./zna.mo use symmetry = F symmetry adapt = F @@ -6269,12 +6180,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 5.0s + Forming initial guess at 6.6s Loading old vectors from job with title : @@ -6282,7 +6192,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 5.0s + Starting SCF solution at 6.6s @@ -6298,35 +6208,32 @@ Zn -> Zn(+) ET #quartets = 6.097D+03 #integrals = 2.578D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443637136 1.47D-02 7.13D-03 4.5 - 2 -3554.8443794587 1.36D-04 9.25D-05 4.6 - 3 -3554.8443794910 7.21D-06 5.45D-06 4.6 + 1 -3554.8443637123 1.47D-02 7.13D-03 6.9 + 2 -3554.8443794571 1.36D-04 9.25D-05 7.1 + 3 -3554.8443794895 7.23D-06 5.46D-06 7.4 Final UHF results ------------------ - Total SCF energy = -3554.844379491033 - One electron energy = -5091.675228135477 - Two electron energy = 1468.793773773054 + Total SCF energy = -3554.844379489500 + One electron energy = -5091.675228259250 + Two electron energy = 1468.793773898360 Nuclear repulsion energy = 68.037074871390 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7504 - Time for solution = 0.3s + Time for solution = 0.8s Final alpha eigenvalues @@ -6423,91 +6330,89 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= -6.1D-16, -1.4D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 4.1D-15, -5.1D-16, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844031 2 Zn d -2 38 0.309420 2 Zn d -2 + 33 0.844325 2 Zn d -2 38 0.309528 2 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= 5.5D-16, -1.3D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 4.4D-15, -7.2D-16, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844031 2 Zn d 2 42 0.309420 2 Zn d 2 + 37 0.844325 2 Zn d 2 42 0.309528 2 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= -2.2D-14, 7.3D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 2.0D-15, 3.8D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.786205 2 Zn d 1 34 0.307845 2 Zn d -1 - 41 0.288221 2 Zn d 1 + 34 0.786095 2 Zn d -1 36 -0.308128 2 Zn d 1 + 39 0.288181 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= 5.9D-15, 1.6D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= 5.2D-15, -2.3D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.786205 2 Zn d -1 36 -0.307845 2 Zn d 1 - 39 0.288221 2 Zn d -1 + 36 0.786095 2 Zn d 1 34 0.308128 2 Zn d -1 + 41 0.288181 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.115917D+00 - MO Center= -1.5D-15, -5.1D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 2.5D-15, 2.4D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844327 2 Zn d 0 40 0.309528 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.428226D-01 - MO Center= -6.0D-14, 5.0D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= 5.1D-17, 3.2D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844569 1 Zn d 0 19 0.309152 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.427834D-01 - MO Center= 7.7D-14, -2.8D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= -6.6D-16, 7.9D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.836227 1 Zn d 1 20 0.306047 1 Zn d 1 + 15 0.841657 1 Zn d 1 20 0.308034 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.427834D-01 - MO Center= 1.1D-14, -2.1D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= 7.1D-15, 8.2D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.836227 1 Zn d -1 18 0.306047 1 Zn d -1 + 13 0.841657 1 Zn d -1 18 0.308034 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.426689D-01 - MO Center= 2.8D-15, 7.2D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= 5.2D-16, -8.7D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.598708 1 Zn d 2 12 0.595831 1 Zn d -2 - 21 0.219020 1 Zn d 2 17 0.217967 1 Zn d -2 + 16 0.841421 1 Zn d 2 21 0.307809 1 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.426689D-01 - MO Center= -3.2D-14, -7.3D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= -7.1D-15, -7.6D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.598708 1 Zn d -2 16 -0.595831 1 Zn d 2 - 17 0.219020 1 Zn d -2 21 -0.217967 1 Zn d 2 + 12 0.841421 1 Zn d -2 17 0.307809 1 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.051256D-01 - MO Center= 3.8D-16, -1.8D-16, -3.5D+00, r^2= 2.2D+00 + MO Center= -2.4D-16, 2.7D-15, -3.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.993294 2 Zn s 24 -0.440580 2 Zn s Vector 30 Occ=1.000000D+00 E=-3.632251D-01 - MO Center= 2.4D-17, -4.9D-17, 3.5D+00, r^2= 2.8D+00 + MO Center= -1.6D-16, -5.9D-17, 3.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.709112 1 Zn s 5 0.396998 1 Zn s 3 -0.383609 1 Zn s Vector 31 Occ=0.000000D+00 E=-3.700950D-02 - MO Center= -3.0D-15, -1.9D-15, -3.5D+00, r^2= 8.5D+00 + MO Center= 2.3D-15, 4.7D-14, -3.5D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.814601 2 Zn s 25 -1.664575 2 Zn s - 24 0.314802 2 Zn s + 26 -1.814601 2 Zn s 25 1.664575 2 Zn s + 24 -0.314802 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.057690D-01 - MO Center= 3.7D-15, 3.5D-15, 3.5D+00, r^2= 8.2D+00 + MO Center= 2.6D-15, -1.1D-15, 3.5D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.809224 1 Zn s 5 -1.783538 1 Zn s @@ -6515,146 +6420,140 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.179057 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.310786D+00 - MO Center= -7.9D-16, 9.7D-16, -3.5D+00, r^2= 8.8D-01 + MO Center= 3.6D-18, -3.3D-16, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.029014 2 Zn d -2 33 -0.664673 2 Zn d -2 + 38 1.029000 2 Zn d -2 33 -0.664665 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310786D+00 - MO Center= -2.8D-16, -4.4D-16, -3.5D+00, r^2= 8.8D-01 + MO Center= -3.0D-17, -4.6D-16, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029014 2 Zn d 2 37 -0.664673 2 Zn d 2 + 42 1.029000 2 Zn d 2 37 -0.664665 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310787D+00 - MO Center= 2.2D-16, -3.2D-14, -3.5D+00, r^2= 8.8D-01 + MO Center= -2.2D-15, 3.2D-16, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.028991 2 Zn d -1 34 -0.664658 2 Zn d -1 + 41 1.018370 2 Zn d 1 36 -0.657798 2 Zn d 1 Vector 36 Occ=0.000000D+00 E= 1.310787D+00 - MO Center= 1.8D-14, 1.2D-16, -3.5D+00, r^2= 8.8D-01 + MO Center= -2.3D-15, -1.6D-14, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.028991 2 Zn d 1 36 -0.664658 2 Zn d 1 + 39 1.018370 2 Zn d -1 34 -0.657798 2 Zn d -1 Vector 37 Occ=0.000000D+00 E= 1.310791D+00 - MO Center= 1.8D-15, -9.6D-15, -3.5D+00, r^2= 8.8D-01 + MO Center= -4.2D-15, 7.1D-15, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029015 2 Zn d 0 35 -0.664673 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.578255D+00 - MO Center= 1.2D-16, 1.0D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= 3.4D-17, 9.1D-17, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029128 1 Zn d 0 14 -0.664364 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.578443D+00 - MO Center= -3.2D-18, 1.5D-17, 3.5D+00, r^2= 8.8D-01 + MO Center= 4.1D-17, -4.2D-18, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.006500 1 Zn d -1 13 -0.649716 1 Zn d -1 - 20 0.214678 1 Zn d 1 + 20 1.023517 1 Zn d 1 15 -0.660700 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.578443D+00 - MO Center= 1.2D-16, 2.6D-17, 3.5D+00, r^2= 8.8D-01 + MO Center= 1.5D-17, 1.3D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.006500 1 Zn d 1 15 -0.649716 1 Zn d 1 - 18 -0.214678 1 Zn d -1 + 18 1.023517 1 Zn d -1 13 -0.660700 1 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= 6.6D-15, 8.7D-17, -3.5D+00, r^2= 2.7D-01 + MO Center= 2.7D-15, -1.8D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.849454 2 Zn d -2 38 0.300983 2 Zn d -2 + 33 0.849035 2 Zn d -2 38 0.300834 2 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= 4.6D-15, 1.6D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 2.4D-15, -3.0D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.849454 2 Zn d 2 42 0.300983 2 Zn d 2 + 37 0.849035 2 Zn d 2 42 0.300834 2 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= -7.4D-17, -4.2D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= -7.4D-17, -4.4D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.778264 2 Zn d -1 36 0.341133 2 Zn d 1 - 39 0.275758 2 Zn d -1 + 34 0.840645 2 Zn d -1 39 0.297861 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= -4.4D-15, -4.0D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 8.9D-15, -1.3D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.778264 2 Zn d 1 34 -0.341133 2 Zn d -1 - 41 0.275758 2 Zn d 1 + 36 0.840645 2 Zn d 1 41 0.297861 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= 1.7D-14, 3.7D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 4.5D-15, -5.0D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849745 2 Zn d 0 40 0.301086 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.428166D-01 - MO Center= 3.9D-15, 2.4D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= 1.1D-16, 3.6D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844582 1 Zn d 0 19 0.309132 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.427774D-01 - MO Center= 8.7D-16, -2.6D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= -9.1D-16, -1.1D-14, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.843311 1 Zn d -1 18 0.308615 1 Zn d -1 + 15 0.840559 1 Zn d 1 20 0.307608 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.427774D-01 - MO Center= -3.9D-15, 9.5D-16, 3.5D+00, r^2= 2.7D-01 + MO Center= -3.1D-15, -6.4D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.843311 1 Zn d 1 20 0.308615 1 Zn d 1 + 13 0.840559 1 Zn d -1 18 0.307608 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.426627D-01 - MO Center= 1.5D-15, -1.3D-17, 3.5D+00, r^2= 2.7D-01 + MO Center= -1.0D-15, 1.0D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.752444 1 Zn d -2 16 -0.383819 1 Zn d 2 - 17 0.275237 1 Zn d -2 + 16 0.841930 1 Zn d 2 21 0.307970 1 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.426627D-01 - MO Center= -2.5D-15, 1.3D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= 5.0D-15, 1.0D-14, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.752444 1 Zn d 2 12 0.383819 1 Zn d -2 - 21 0.275237 1 Zn d 2 + 12 0.841930 1 Zn d -2 17 0.307970 1 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.627808D-01 - MO Center= 1.4D-16, 1.4D-16, 3.5D+00, r^2= 2.9D+00 + MO Center= -1.0D-16, -1.8D-16, 3.5D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.707201 1 Zn s 5 0.397898 1 Zn s 3 -0.383000 1 Zn s Vector 30 Occ=0.000000D+00 E=-2.683665D-01 - MO Center= -1.4D-16, 1.4D-15, -3.5D+00, r^2= 3.1D+00 + MO Center= 3.4D-14, -7.5D-14, -3.5D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.631465 2 Zn s 26 0.471825 2 Zn s 24 -0.367385 2 Zn s - Vector 31 Occ=0.000000D+00 E=-5.844807D-03 - MO Center= 9.6D-15, 5.4D-15, -3.4D+00, r^2= 7.8D+00 + Vector 31 Occ=0.000000D+00 E=-5.844809D-03 + MO Center= 1.6D-14, -6.9D-14, -3.4D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.826760 2 Zn s 26 -1.750110 2 Zn s 24 -0.397546 2 Zn s 4 0.157650 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.061709D-01 - MO Center= -8.1D-15, -6.8D-15, 3.4D+00, r^2= 8.4D+00 + MO Center= 4.6D-15, -3.6D-16, 3.4D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.806556 1 Zn s 5 -1.780637 1 Zn s @@ -6662,54 +6561,52 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.231311 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.339836D+00 - MO Center= -7.4D-16, -1.9D-17, -3.5D+00, r^2= 8.8D-01 + MO Center= 1.2D-15, -1.3D-15, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031516 2 Zn d -2 33 -0.657732 2 Zn d -2 + 38 1.031485 2 Zn d -2 33 -0.657713 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339836D+00 - MO Center= 8.0D-17, -1.8D-17, -3.5D+00, r^2= 8.8D-01 + MO Center= 1.1D-15, -3.0D-16, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031516 2 Zn d 2 37 -0.657732 2 Zn d 2 + 42 1.031485 2 Zn d 2 37 -0.657713 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339837D+00 - MO Center= -8.8D-18, -7.6D-16, -3.5D+00, r^2= 8.8D-01 + MO Center= 2.0D-17, 5.9D-15, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.031451 2 Zn d -1 34 -0.657691 2 Zn d -1 + 39 1.031510 2 Zn d -1 34 -0.657728 2 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339837D+00 - MO Center= 3.2D-15, -3.7D-17, -3.5D+00, r^2= 8.8D-01 + MO Center= -1.5D-14, 5.0D-17, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.031451 2 Zn d 1 36 -0.657691 2 Zn d 1 + 41 1.031510 2 Zn d 1 36 -0.657728 2 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339840D+00 - MO Center= -1.6D-14, -1.5D-15, -3.5D+00, r^2= 8.8D-01 + MO Center= -9.1D-15, 3.4D-15, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031517 2 Zn d 0 35 -0.657732 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.578319D+00 - MO Center= 5.9D-17, -1.1D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= -4.1D-17, -1.0D-17, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029134 1 Zn d 0 14 -0.664348 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.578508D+00 - MO Center= -3.3D-17, -1.7D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= -3.9D-17, 1.8D-18, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.011568 1 Zn d -1 13 -0.652967 1 Zn d -1 - 20 -0.189398 1 Zn d 1 + 20 1.025618 1 Zn d 1 15 -0.662036 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.578508D+00 - MO Center= 8.6D-17, -1.6D-17, 3.5D+00, r^2= 8.8D-01 + MO Center= -3.5D-18, -4.6D-17, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.011568 1 Zn d 1 15 -0.652967 1 Zn d 1 - 18 0.189398 1 Zn d -1 + 18 1.025618 1 Zn d -1 13 -0.662036 1 Zn d -1 center of mass @@ -6896,7 +6793,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.000017 1 Zn d -2 13 -0.000017 1 Zn d -1 14 -0.000017 1 Zn d 0 @@ -6913,11 +6810,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.909890 2 Zn s 26 0.085766 2 Zn s 27 0.000000 2 Zn px - 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 28 -0.000000 2 Zn py + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.007167 2 Zn d -2 34 -0.007167 2 Zn d -1 35 -0.007167 2 Zn d 0 @@ -6931,8 +6828,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 + 1 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -6941,22 +6838,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 - 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 -6.590983 0.001224 -6.592207 0.000000 2 2 0 0 -19.211124 -10.903017 -8.308107 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 -19.211124 -10.903017 -8.308107 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 24.565277 -1323.263145 -1276.903847 2624.732269 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 24.565277 -1323.263144 -1276.903847 2624.732269 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.9s wall: 0.9s NWChem Input Module @@ -6978,8 +6875,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + input vectors = ./znb.mo + output vectors = ./znb.mo use symmetry = F symmetry adapt = F @@ -6988,12 +6885,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 5.4s + Forming initial guess at 7.5s Loading old vectors from job with title : @@ -7001,7 +6897,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 5.4s + Starting SCF solution at 7.5s @@ -7017,35 +6913,32 @@ Zn -> Zn(+) ET #quartets = 6.097D+03 #integrals = 2.578D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443637136 1.47D-02 7.13D-03 4.9 - 2 -3554.8443794587 1.36D-04 9.25D-05 4.9 - 3 -3554.8443794910 7.21D-06 5.45D-06 4.9 + 1 -3554.8443637123 1.47D-02 7.13D-03 7.8 + 2 -3554.8443794571 1.36D-04 9.25D-05 8.1 + 3 -3554.8443794895 7.23D-06 5.46D-06 8.4 Final UHF results ------------------ - Total SCF energy = -3554.844379491034 - One electron energy = -5091.675228135477 - Two electron energy = 1468.793773773054 + Total SCF energy = -3554.844379489493 + One electron energy = -5091.675228259242 + Two electron energy = 1468.793773898359 Nuclear repulsion energy = 68.037074871390 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7504 - Time for solution = 0.3s + Time for solution = 0.8s Final alpha eigenvalues @@ -7142,89 +7035,89 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= -5.8D-15, 1.8D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= 3.3D-15, -1.0D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.840335 1 Zn d -2 17 0.308065 1 Zn d -2 + 16 0.833512 1 Zn d 2 21 0.305564 1 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= 4.9D-16, 3.0D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= 5.6D-15, -1.5D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.840335 1 Zn d 2 21 0.308065 1 Zn d 2 + 12 0.833512 1 Zn d -2 17 0.305564 1 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= 7.6D-15, 1.3D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= 7.8D-15, -4.3D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.844309 1 Zn d -1 18 0.309522 1 Zn d -1 + 15 0.844164 1 Zn d 1 20 0.309469 1 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= 7.3D-16, -1.2D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= -3.9D-16, 4.2D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.844309 1 Zn d 1 20 0.309522 1 Zn d 1 + 13 0.844164 1 Zn d -1 18 0.309469 1 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.115917D+00 - MO Center= 5.2D-15, 1.8D-16, 3.5D+00, r^2= 2.7D-01 + MO Center= 3.9D-15, 3.8D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844327 1 Zn d 0 19 0.309528 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.428226D-01 - MO Center= -1.1D-14, -2.0D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= -8.5D-17, -2.1D-16, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844569 2 Zn d 0 40 0.309152 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.427834D-01 - MO Center= -3.5D-15, 5.3D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= -1.3D-15, 5.5D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.723962 2 Zn d -1 36 -0.434998 2 Zn d 1 - 39 0.264959 2 Zn d -1 41 -0.159203 2 Zn d 1 + 34 0.797825 2 Zn d -1 39 0.291992 2 Zn d -1 + 36 -0.277162 2 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.427834D-01 - MO Center= -1.8D-15, 1.4D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 1.7D-15, 1.7D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.723962 2 Zn d 1 34 0.434998 2 Zn d -1 - 41 0.264959 2 Zn d 1 39 0.159203 2 Zn d -1 + 36 0.797825 2 Zn d 1 41 0.291992 2 Zn d 1 + 34 0.277162 2 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.426689D-01 - MO Center= -3.4D-15, -3.6D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 1.6D-16, -1.1D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844670 2 Zn d -2 38 0.308997 2 Zn d -2 + 33 0.843428 2 Zn d -2 38 0.308543 2 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.426689D-01 - MO Center= 1.9D-14, -3.1D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= -6.5D-16, -5.7D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844670 2 Zn d 2 42 0.308997 2 Zn d 2 + 37 0.843428 2 Zn d 2 42 0.308543 2 Zn d 2 Vector 29 Occ=1.000000D+00 E=-6.051256D-01 - MO Center= 6.1D-16, -1.1D-17, 3.5D+00, r^2= 2.2D+00 + MO Center= 1.5D-15, 3.0D-15, 3.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993294 1 Zn s 3 -0.440580 1 Zn s Vector 30 Occ=1.000000D+00 E=-3.632251D-01 - MO Center= 5.8D-17, -8.6D-17, -3.5D+00, r^2= 2.8D+00 + MO Center= 4.5D-17, 2.1D-17, -3.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.709112 2 Zn s 26 0.396998 2 Zn s 24 -0.383609 2 Zn s Vector 31 Occ=0.000000D+00 E=-3.700950D-02 - MO Center= 1.6D-14, 2.1D-15, 3.5D+00, r^2= 8.5D+00 + MO Center= 3.6D-14, 5.1D-14, 3.5D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.814601 1 Zn s 4 -1.664575 1 Zn s - 3 0.314802 1 Zn s + 5 -1.814601 1 Zn s 4 1.664575 1 Zn s + 3 -0.314802 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.057690D-01 - MO Center= -4.7D-15, 3.2D-16, -3.5D+00, r^2= 8.2D+00 + MO Center= 1.7D-15, 4.6D-15, -3.5D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.809224 2 Zn s 26 -1.783538 2 Zn s @@ -7232,148 +7125,146 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 -0.179057 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.310786D+00 - MO Center= 3.0D-16, 8.3D-17, 3.5D+00, r^2= 8.8D-01 + MO Center= -1.6D-15, 6.1D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.028989 1 Zn d -2 12 -0.664657 1 Zn d -2 + 17 1.028740 1 Zn d -2 12 -0.664497 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310786D+00 - MO Center= -1.2D-17, -3.4D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= 1.3D-16, 4.4D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.028989 1 Zn d 2 16 -0.664657 1 Zn d 2 + 21 1.028740 1 Zn d 2 16 -0.664497 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310787D+00 - MO Center= -7.6D-17, 1.4D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= -3.7D-15, -7.6D-15, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.918587 1 Zn d -1 13 -0.593345 1 Zn d -1 - 20 0.463755 1 Zn d 1 15 -0.299554 1 Zn d 1 + 18 0.926590 1 Zn d -1 13 -0.598514 1 Zn d -1 + 20 -0.447551 1 Zn d 1 15 0.289088 1 Zn d 1 Vector 36 Occ=0.000000D+00 E= 1.310787D+00 - MO Center= -4.6D-15, -2.3D-15, 3.5D+00, r^2= 8.8D-01 + MO Center= 5.4D-16, -2.6D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.918587 1 Zn d 1 15 -0.593345 1 Zn d 1 - 18 -0.463755 1 Zn d -1 13 0.299554 1 Zn d -1 + 20 0.926590 1 Zn d 1 15 -0.598514 1 Zn d 1 + 18 0.447551 1 Zn d -1 13 -0.289088 1 Zn d -1 Vector 37 Occ=0.000000D+00 E= 1.310791D+00 - MO Center= 1.7D-15, 5.1D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= -4.6D-15, -4.5D-15, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029015 1 Zn d 0 14 -0.664673 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.578255D+00 - MO Center= -1.3D-17, -8.3D-17, -3.5D+00, r^2= 8.8D-01 + MO Center= 1.3D-17, -4.0D-17, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029128 2 Zn d 0 35 -0.664364 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.578443D+00 - MO Center= 3.9D-19, -1.6D-17, -3.5D+00, r^2= 8.8D-01 + MO Center= 1.5D-17, 2.3D-18, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.025996 2 Zn d -1 34 -0.662301 2 Zn d -1 + 41 1.029066 2 Zn d 1 36 -0.664282 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.578443D+00 - MO Center= -3.8D-17, -5.0D-18, -3.5D+00, r^2= 8.8D-01 + MO Center= 8.5D-19, -7.0D-17, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.025996 2 Zn d 1 36 -0.662301 2 Zn d 1 + 39 1.029066 2 Zn d -1 34 -0.664282 2 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= 9.9D-14, 3.0D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= 5.6D-16, -2.1D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.810097 1 Zn d -2 17 0.287038 1 Zn d -2 - 16 -0.256535 1 Zn d 2 + 16 0.842205 1 Zn d 2 21 0.298414 1 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= -2.3D-14, -2.8D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= -1.7D-19, -4.5D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.810097 1 Zn d 2 21 0.287038 1 Zn d 2 - 12 0.256535 1 Zn d -2 + 12 0.842205 1 Zn d -2 17 0.298414 1 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= -9.0D-14, -4.1D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= -1.1D-15, 2.0D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.822373 1 Zn d -1 18 0.291387 1 Zn d -1 - 15 -0.213939 1 Zn d 1 + 13 0.635893 1 Zn d -1 15 0.563655 1 Zn d 1 + 18 0.225313 1 Zn d -1 20 0.199717 1 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= 8.2D-15, 4.6D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= -5.7D-15, -4.1D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.822373 1 Zn d 1 20 0.291387 1 Zn d 1 - 13 0.213939 1 Zn d -1 + 15 0.635893 1 Zn d 1 13 -0.563655 1 Zn d -1 + 20 0.225313 1 Zn d 1 18 -0.199717 1 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= 7.7D-15, 2.5D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= -6.2D-15, -2.5D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849745 1 Zn d 0 19 0.301086 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.428166D-01 - MO Center= 7.2D-16, -3.9D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= -1.5D-16, -1.3D-16, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844582 2 Zn d 0 40 0.309132 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.427774D-01 - MO Center= 2.4D-14, 1.2D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= -1.6D-15, -4.0D-16, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.754267 2 Zn d 1 34 -0.380061 2 Zn d -1 - 41 0.276029 2 Zn d 1 + 36 0.763961 2 Zn d 1 34 0.360179 2 Zn d -1 + 41 0.279576 2 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.427774D-01 - MO Center= -2.1D-14, 3.8D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= 1.4D-15, -1.4D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.754267 2 Zn d -1 36 0.380061 2 Zn d 1 - 39 0.276029 2 Zn d -1 + 34 0.763961 2 Zn d -1 36 -0.360179 2 Zn d 1 + 39 0.279576 2 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.426627D-01 - MO Center= 3.1D-15, -1.0D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= -1.9D-16, -4.7D-16, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844682 2 Zn d -2 38 0.308977 2 Zn d -2 + 33 0.843910 2 Zn d -2 38 0.308695 2 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.426627D-01 - MO Center= -7.2D-15, -3.8D-16, -3.5D+00, r^2= 2.7D-01 + MO Center= 3.8D-16, 2.5D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844682 2 Zn d 2 42 0.308977 2 Zn d 2 + 37 0.843910 2 Zn d 2 42 0.308695 2 Zn d 2 Vector 29 Occ=1.000000D+00 E=-3.627808D-01 - MO Center= 1.5D-17, 5.1D-18, -3.5D+00, r^2= 2.9D+00 + MO Center= -8.2D-17, -2.3D-16, -3.5D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.707201 2 Zn s 26 0.397898 2 Zn s 24 -0.383000 2 Zn s Vector 30 Occ=0.000000D+00 E=-2.683665D-01 - MO Center= -2.4D-14, 1.2D-14, 3.5D+00, r^2= 3.1D+00 + MO Center= 1.9D-15, -4.1D-14, 3.5D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631465 1 Zn s 5 0.471825 1 Zn s 3 -0.367385 1 Zn s - Vector 31 Occ=0.000000D+00 E=-5.844807D-03 - MO Center= -4.0D-14, 1.6D-15, 3.4D+00, r^2= 7.8D+00 + Vector 31 Occ=0.000000D+00 E=-5.844809D-03 + MO Center= -7.2D-15, -2.8D-14, 3.4D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.826760 1 Zn s 5 -1.750110 1 Zn s 3 -0.397546 1 Zn s 25 0.157650 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.061709D-01 - MO Center= 4.3D-17, 4.3D-15, -3.4D+00, r^2= 8.4D+00 + MO Center= 7.4D-15, -2.8D-15, -3.4D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.806556 2 Zn s 26 -1.780637 2 Zn s @@ -7381,54 +7272,52 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 -0.231311 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.339836D+00 - MO Center= 1.1D-15, -8.3D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= -5.9D-16, 1.0D-15, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031504 1 Zn d -2 12 -0.657725 1 Zn d -2 + 17 1.031266 1 Zn d -2 12 -0.657573 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339836D+00 - MO Center= 4.4D-16, -5.1D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= -4.8D-17, -4.0D-17, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031504 1 Zn d 2 16 -0.657725 1 Zn d 2 + 21 1.031266 1 Zn d 2 16 -0.657573 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339837D+00 - MO Center= 5.8D-16, -5.8D-15, 3.5D+00, r^2= 8.8D-01 + MO Center= 7.0D-17, 2.7D-15, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.026201 1 Zn d -1 13 -0.654343 1 Zn d -1 + 18 1.031168 1 Zn d -1 13 -0.657510 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339837D+00 - MO Center= -5.3D-15, -5.4D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= 9.3D-15, -2.4D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.026201 1 Zn d 1 15 -0.654343 1 Zn d 1 + 20 1.031168 1 Zn d 1 15 -0.657510 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339840D+00 - MO Center= -2.5D-15, -4.5D-15, 3.5D+00, r^2= 8.8D-01 + MO Center= 7.7D-15, 2.9D-15, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031517 1 Zn d 0 14 -0.657732 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.578319D+00 - MO Center= 3.7D-17, -2.8D-16, -3.5D+00, r^2= 8.8D-01 + MO Center= 5.4D-17, -3.6D-18, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029134 2 Zn d 0 35 -0.664348 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.578508D+00 - MO Center= -1.5D-16, -2.8D-16, -3.5D+00, r^2= 8.8D-01 + MO Center= 3.9D-17, -3.6D-18, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.901230 2 Zn d -1 34 -0.581744 2 Zn d -1 - 41 -0.496916 2 Zn d 1 36 0.320759 2 Zn d 1 + 41 1.025281 2 Zn d 1 36 -0.661819 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.578508D+00 - MO Center= 1.3D-16, -7.5D-17, -3.5D+00, r^2= 8.8D-01 + MO Center= -2.3D-18, -1.7D-17, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.901230 2 Zn d 1 36 -0.581744 2 Zn d 1 - 39 0.496916 2 Zn d -1 34 -0.320759 2 Zn d -1 + 39 1.025281 2 Zn d -1 34 -0.661819 2 Zn d -1 center of mass @@ -7610,12 +7499,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.002681 1 Zn s 4 0.909890 1 Zn s 5 0.085766 1 Zn s - 6 0.000000 1 Zn px + 6 -0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz - 9 0.000000 1 Zn px + 8 -0.000000 1 Zn pz + 9 -0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.007167 1 Zn d -2 13 -0.007167 1 Zn d -1 14 -0.007167 1 Zn d 0 @@ -7636,7 +7525,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.000017 2 Zn d -2 34 -0.000017 2 Zn d -1 35 -0.000017 2 Zn d 0 @@ -7650,8 +7539,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 - 2 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 + 2 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -7661,21 +7550,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 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 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 6.590983 -0.001224 6.592207 0.000000 2 2 0 0 -19.211124 -10.903017 -8.308107 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 -19.211124 -10.903017 -8.308107 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 24.565277 -1323.263145 -1276.903847 2624.732269 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 24.565277 -1323.263144 -1276.903847 2624.732269 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.9s wall: 0.9s NWChem Input Module @@ -7688,20 +7577,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3622.8814543624 - Electronic energy of products H(PP) -3622.8814543624 + Electronic energy of reactants H(RR) -3622.8814543609 + Electronic energy of products H(PP) -3622.8814543609 Reactants/Products overlap S(RP) : -7.66D-02 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) 389.8080873859 + One-electron contribution H1(RP) 389.8067096203 Beginning calculation of 2e contribution Two-electron integral screening (tol2e) : 7.66D-09 - Two-electron contribution H2(RP) -112.4078869485 - Total interaction energy H(RP) 277.4002004375 + Two-electron contribution H2(RP) -112.4074894889 + Total interaction energy H(RP) 277.3992201314 Electron Transfer Coupling Energy |V(RP)| 0.0007306334 160.355 cm-1 @@ -7731,8 +7620,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + input vectors = ./zna.mo + output vectors = ./zna.mo use symmetry = F symmetry adapt = F @@ -7741,12 +7630,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 6.2s + Forming initial guess at 8.9s Loading old vectors from job with title : @@ -7754,7 +7642,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 6.2s + Starting SCF solution at 8.9s @@ -7770,35 +7658,32 @@ Zn -> Zn(+) ET #quartets = 6.972D+03 #integrals = 2.848D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8444966083 2.16D-02 9.82D-03 5.6 - 2 -3554.8446268875 1.45D-03 8.18D-04 5.7 - 3 -3554.8446279962 7.92D-06 3.18D-06 5.7 + 1 -3554.8444966064 2.16D-02 9.82D-03 9.1 + 2 -3554.8446268859 1.45D-03 8.18D-04 9.4 + 3 -3554.8446279946 7.92D-06 3.18D-06 9.8 Final UHF results ------------------ - Total SCF energy = -3554.844627996158 - One electron energy = -5113.965126626262 - Two electron energy = 1479.743911280150 + Total SCF energy = -3554.844627994613 + One electron energy = -5113.965126606057 + Two electron energy = 1479.743911261489 Nuclear repulsion energy = 79.376587349955 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7509 - Time for solution = 0.3s + Time for solution = 1.1s Final alpha eigenvalues @@ -7895,91 +7780,89 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.112391D+00 - MO Center= -2.5D-16, -2.1D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 4.6D-15, -8.9D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844301 2 Zn d -2 38 0.309523 2 Zn d -2 + 33 0.831602 2 Zn d -2 38 0.304867 2 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.112391D+00 - MO Center= -6.5D-16, -9.3D-16, -3.0D+00, r^2= 2.7D-01 + MO Center= 4.8D-15, -8.1D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844301 2 Zn d 2 42 0.309523 2 Zn d 2 + 37 0.831602 2 Zn d 2 42 0.304867 2 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.112387D+00 - MO Center= 4.3D-15, 1.7D-14, -3.0D+00, r^2= 2.7D-01 + MO Center= 4.7D-15, -1.7D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.817805 2 Zn d -1 39 0.299808 2 Zn d -1 - 36 -0.209952 2 Zn d 1 + 36 0.795573 2 Zn d 1 41 0.291658 2 Zn d 1 + 34 0.282753 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.112387D+00 - MO Center= -2.3D-14, 6.0D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 1.4D-15, 3.8D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.817805 2 Zn d 1 41 0.299808 2 Zn d 1 - 34 0.209952 2 Zn d -1 + 34 0.795573 2 Zn d -1 39 0.291658 2 Zn d -1 + 36 -0.282753 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.112385D+00 - MO Center= -2.8D-16, -3.7D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 2.2D-15, 1.4D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844324 2 Zn d 0 40 0.309530 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.594179D-01 - MO Center= -2.8D-15, -3.5D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 7.9D-17, 2.8D-16, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844525 1 Zn d 0 19 0.309217 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.593611D-01 - MO Center= 2.6D-14, 5.9D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= -6.3D-16, 1.2D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.834686 1 Zn d 1 20 0.305533 1 Zn d 1 + 15 0.843014 1 Zn d 1 20 0.308581 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.593611D-01 - MO Center= -1.8D-14, 1.2D-13, 3.0D+00, r^2= 2.7D-01 + MO Center= 7.5D-17, -1.6D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.834686 1 Zn d -1 18 0.305533 1 Zn d -1 + 13 0.843014 1 Zn d -1 18 0.308581 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.591909D-01 - MO Center= -3.3D-14, -1.1D-13, 3.0D+00, r^2= 2.7D-01 + MO Center= 1.1D-16, -1.2D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.818580 1 Zn d 2 21 0.299433 1 Zn d 2 - 12 -0.208356 1 Zn d -2 + 12 0.844516 1 Zn d -2 17 0.308920 1 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.591909D-01 - MO Center= 2.9D-14, -1.1D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= 4.3D-16, 1.3D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.818580 1 Zn d -2 17 0.299433 1 Zn d -2 - 16 0.208356 1 Zn d 2 + 16 0.844516 1 Zn d 2 21 0.308920 1 Zn d 2 Vector 29 Occ=1.000000D+00 E=-6.020086D-01 - MO Center= 3.5D-16, -2.1D-16, -3.0D+00, r^2= 2.2D+00 + MO Center= -2.9D-16, 2.7D-15, -3.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.991023 2 Zn s 24 -0.440141 2 Zn s Vector 30 Occ=1.000000D+00 E=-3.792801D-01 - MO Center= 1.1D-16, -2.5D-16, 3.0D+00, r^2= 2.8D+00 + MO Center= -8.5D-16, -3.0D-16, 3.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.716805 1 Zn s 5 0.388945 1 Zn s 3 -0.385149 1 Zn s Vector 31 Occ=0.000000D+00 E=-3.523881D-02 - MO Center= -6.4D-15, -6.3D-15, -2.9D+00, r^2= 8.6D+00 + MO Center= 1.3D-16, 4.8D-14, -2.9D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.802829 2 Zn s 25 -1.656923 2 Zn s - 24 0.313976 2 Zn s 4 -0.183775 1 Zn s + 26 -1.802829 2 Zn s 25 1.656923 2 Zn s + 24 -0.313976 2 Zn s 4 0.183775 1 Zn s Vector 32 Occ=0.000000D+00 E= 9.479566D-02 - MO Center= 8.2D-15, 9.6D-15, 2.9D+00, r^2= 8.9D+00 + MO Center= 5.1D-15, -1.5D-15, 2.9D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.808448 1 Zn s 5 -1.798175 1 Zn s @@ -7987,135 +7870,141 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.299659 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.314227D+00 - MO Center= -8.0D-16, 9.7D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= 5.1D-19, -3.3D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.029013 2 Zn d -2 33 -0.664676 2 Zn d -2 + 38 1.028662 2 Zn d -2 33 -0.664449 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.314227D+00 - MO Center= -2.8D-16, -4.4D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= -2.7D-17, -4.6D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029013 2 Zn d 2 37 -0.664676 2 Zn d 2 + 42 1.028662 2 Zn d 2 37 -0.664449 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.314236D+00 - MO Center= -1.7D-15, -2.9D-14, -3.0D+00, r^2= 8.8D-01 + MO Center= -3.1D-15, 7.5D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.027323 2 Zn d -1 34 -0.663583 2 Zn d -1 + 41 1.000559 2 Zn d 1 36 -0.646295 2 Zn d 1 + 39 0.240314 2 Zn d -1 34 -0.155227 2 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.314236D+00 - MO Center= 1.7D-14, -9.6D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= -4.0D-15, -1.7D-14, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.027323 2 Zn d 1 36 -0.663583 2 Zn d 1 + 39 1.000559 2 Zn d -1 34 -0.646295 2 Zn d -1 + 41 -0.240314 2 Zn d 1 36 0.155227 2 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.314288D+00 - MO Center= 4.5D-15, -1.1D-14, -3.0D+00, r^2= 8.8D-01 + MO Center= -1.2D-15, 7.4D-15, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029022 2 Zn d 0 35 -0.664669 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.561590D+00 - MO Center= 2.6D-16, 1.8D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= 3.2D-17, 1.1D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029118 1 Zn d 0 14 -0.664415 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.561846D+00 - MO Center= 8.4D-17, 5.8D-18, 3.0D+00, r^2= 8.8D-01 + MO Center= 5.9D-17, 4.7D-19, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.026875 1 Zn d 1 15 -0.662909 1 Zn d 1 + 20 1.029040 1 Zn d 1 15 -0.664307 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.561846D+00 - MO Center= -1.1D-17, 1.5D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= -2.1D-18, 1.2D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.026875 1 Zn d -1 13 -0.662909 1 Zn d -1 + 18 1.029040 1 Zn d -1 13 -0.664307 1 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.109786D+00 - MO Center= 5.9D-15, -3.5D-16, -3.0D+00, r^2= 2.7D-01 + MO Center= 2.9D-15, -2.7D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.849200 2 Zn d -2 38 0.300996 2 Zn d -2 + 37 0.849673 2 Zn d 2 42 0.301164 2 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.109786D+00 - MO Center= 5.1D-15, -8.0D-16, -3.0D+00, r^2= 2.7D-01 + MO Center= 3.1D-15, -1.8D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.849200 2 Zn d 2 42 0.300996 2 Zn d 2 + 33 0.849673 2 Zn d -2 38 0.301164 2 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.109784D+00 - MO Center= 4.4D-16, -5.9D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 3.4D-15, 1.9D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.849643 2 Zn d -1 39 0.301151 2 Zn d -1 + 36 0.714498 2 Zn d 1 34 -0.459858 2 Zn d -1 + 41 0.253250 2 Zn d 1 39 -0.162994 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.109784D+00 - MO Center= -2.2D-15, 2.6D-16, -3.0D+00, r^2= 2.7D-01 + MO Center= 5.2D-15, -8.0D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.849643 2 Zn d 1 41 0.301151 2 Zn d 1 + 34 0.714498 2 Zn d -1 36 0.459858 2 Zn d 1 + 39 0.253250 2 Zn d -1 41 0.162994 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.109783D+00 - MO Center= 1.5D-14, 4.1D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 3.4D-15, -4.7D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849691 2 Zn d 0 40 0.301168 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.593590D-01 - MO Center= -1.2D-14, -7.9D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= 9.2D-17, 2.7D-16, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844647 1 Zn d 0 19 0.309027 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.593016D-01 - MO Center= -4.1D-15, -5.0D-17, 3.0D+00, r^2= 2.7D-01 + MO Center= -3.6D-15, 6.1D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.794845 1 Zn d 1 20 0.290728 1 Zn d 1 - 13 0.285881 1 Zn d -1 + 15 0.623798 1 Zn d 1 13 0.569546 1 Zn d -1 + 20 0.228165 1 Zn d 1 18 0.208321 1 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.593016D-01 - MO Center= 4.2D-14, 8.9D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= -5.3D-15, -5.5D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.794845 1 Zn d -1 18 0.290728 1 Zn d -1 - 15 -0.285881 1 Zn d 1 + 13 0.623798 1 Zn d -1 15 -0.569546 1 Zn d 1 + 18 0.228165 1 Zn d -1 20 -0.208321 1 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.591295D-01 - MO Center= -2.3D-14, -1.6D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 8.3D-15, -4.9D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.832924 1 Zn d -2 17 0.304449 1 Zn d -2 + 12 0.762786 1 Zn d -2 16 0.363110 1 Zn d 2 + 17 0.278812 1 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.591295D-01 - MO Center= -3.2D-15, -8.0D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 6.5D-16, 3.9D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.832924 1 Zn d 2 21 0.304449 1 Zn d 2 + 16 0.762786 1 Zn d 2 12 -0.363110 1 Zn d -2 + 21 0.278812 1 Zn d 2 Vector 29 Occ=1.000000D+00 E=-3.751513D-01 - MO Center= 7.3D-16, 7.2D-16, 2.9D+00, r^2= 3.4D+00 + MO Center= -5.1D-16, -9.9D-16, 2.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.698879 1 Zn s 5 0.396581 1 Zn s 3 -0.379295 1 Zn s Vector 30 Occ=0.000000D+00 E=-2.681580D-01 - MO Center= -2.7D-15, 7.7D-16, -2.9D+00, r^2= 3.6D+00 + MO Center= 3.4D-14, -7.5D-14, -2.9D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.627221 2 Zn s 26 0.469595 2 Zn s 24 -0.365050 2 Zn s - Vector 31 Occ=0.000000D+00 E=-4.512216D-03 - MO Center= 1.7D-14, 1.5D-14, -2.8D+00, r^2= 8.0D+00 + Vector 31 Occ=0.000000D+00 E=-4.512215D-03 + MO Center= 8.6D-15, -7.0D-14, -2.8D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.809819 2 Zn s 26 -1.728588 2 Zn s @@ -8123,7 +8012,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.179873 1 Zn s Vector 32 Occ=0.000000D+00 E= 9.649983D-02 - MO Center= -1.4D-14, 1.3D-15, 2.8D+00, r^2= 9.3D+00 + MO Center= 1.2D-14, 7.4D-16, 2.8D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.805084 1 Zn s 5 -1.790037 1 Zn s @@ -8131,54 +8020,54 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.379853 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.342987D+00 - MO Center= -7.5D-16, -1.6D-17, -3.0D+00, r^2= 8.8D-01 + MO Center= 1.2D-15, -1.3D-15, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031491 2 Zn d -2 33 -0.657802 2 Zn d -2 + 38 1.031488 2 Zn d -2 33 -0.657800 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.342987D+00 - MO Center= 6.8D-17, -1.9D-17, -3.0D+00, r^2= 8.8D-01 + MO Center= 1.2D-15, -2.9D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031491 2 Zn d 2 37 -0.657802 2 Zn d 2 + 42 1.031488 2 Zn d 2 37 -0.657800 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.342989D+00 - MO Center= 9.6D-17, -2.7D-15, -3.0D+00, r^2= 8.8D-01 + MO Center= -1.3D-15, 9.3D-15, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.031080 2 Zn d -1 34 -0.657538 2 Zn d -1 + 39 1.020353 2 Zn d -1 34 -0.650697 2 Zn d -1 + 41 0.151181 2 Zn d 1 Vector 36 Occ=0.000000D+00 E= 1.342989D+00 - MO Center= 5.0D-16, 2.8D-17, -3.0D+00, r^2= 8.8D-01 + MO Center= -1.5D-14, -2.2D-15, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.031080 2 Zn d 1 36 -0.657538 2 Zn d 1 + 41 1.020353 2 Zn d 1 36 -0.650697 2 Zn d 1 + 39 -0.151181 2 Zn d -1 Vector 37 Occ=0.000000D+00 E= 1.343034D+00 - MO Center= -1.4D-14, -1.0D-18, -3.0D+00, r^2= 8.8D-01 + MO Center= -7.5D-15, 3.0D-15, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031501 2 Zn d 0 35 -0.657796 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.562215D+00 - MO Center= 1.2D-16, -3.1D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= -6.5D-17, 5.6D-17, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029175 1 Zn d 0 14 -0.664259 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.562474D+00 - MO Center= -8.2D-18, 8.3D-18, 3.0D+00, r^2= 8.8D-01 + MO Center= -3.3D-17, 2.6D-18, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.735388 1 Zn d 1 18 0.720018 1 Zn d -1 - 15 -0.474599 1 Zn d 1 13 -0.464680 1 Zn d -1 + 20 1.024284 1 Zn d 1 15 -0.661045 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.562474D+00 - MO Center= -4.3D-18, -5.9D-18, 3.0D+00, r^2= 8.8D-01 + MO Center= -5.7D-18, -4.4D-17, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.735388 1 Zn d -1 20 -0.720018 1 Zn d 1 - 13 -0.474599 1 Zn d -1 15 0.464680 1 Zn d 1 + 18 1.024284 1 Zn d -1 13 -0.661045 1 Zn d -1 center of mass @@ -8362,10 +8251,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.006375 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.000162 1 Zn d -2 13 -0.000162 1 Zn d -1 14 -0.000162 1 Zn d 0 @@ -8382,11 +8271,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.902113 2 Zn s 26 0.079325 2 Zn s 27 0.000000 2 Zn px - 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 28 -0.000000 2 Zn py + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.007099 2 Zn d -2 34 -0.007099 2 Zn d -1 35 -0.007099 2 Zn d 0 @@ -8400,8 +8289,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.02 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 - 2 Zn 30 0.98 0.00 0.00 0.00 0.90 0.08 0.00 0.00 -0.04 0.04 + 1 Zn 30 0.02 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 + 2 Zn 30 0.98 0.00 0.00 0.00 0.90 0.08 -0.00 -0.00 -0.04 0.04 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -8410,22 +8299,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 - 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 -5.479840 0.005220 -5.485061 0.000000 2 2 0 0 -19.214452 -10.883796 -8.330656 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 -19.214452 -10.883796 -8.330656 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 13.119784 -975.044537 -940.210407 1928.374728 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.4s wall: 0.4s + Task times cpu: 1.2s wall: 1.2s NWChem Input Module @@ -8447,8 +8336,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + input vectors = ./znb.mo + output vectors = ./znb.mo use symmetry = F symmetry adapt = F @@ -8457,12 +8346,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 6.6s + Forming initial guess at 10.1s Loading old vectors from job with title : @@ -8470,7 +8358,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 6.6s + Starting SCF solution at 10.1s @@ -8486,35 +8374,32 @@ Zn -> Zn(+) ET #quartets = 6.972D+03 #integrals = 2.848D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8444966083 2.16D-02 9.82D-03 6.0 - 2 -3554.8446268875 1.45D-03 8.18D-04 6.0 - 3 -3554.8446279962 7.92D-06 3.18D-06 6.1 + 1 -3554.8444966064 2.16D-02 9.82D-03 10.3 + 2 -3554.8446268859 1.45D-03 8.18D-04 10.6 + 3 -3554.8446279946 7.92D-06 3.18D-06 11.0 Final UHF results ------------------ - Total SCF energy = -3554.844627996159 - One electron energy = -5113.965126626263 - Two electron energy = 1479.743911280150 + Total SCF energy = -3554.844627994619 + One electron energy = -5113.965126606063 + Two electron energy = 1479.743911261489 Nuclear repulsion energy = 79.376587349955 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7509 - Time for solution = 0.3s + Time for solution = 1.0s Final alpha eigenvalues @@ -8611,91 +8496,93 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.112391D+00 - MO Center= 1.4D-15, -1.3D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 4.2D-15, -2.3D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844186 1 Zn d -2 17 0.309481 1 Zn d -2 + 16 0.701133 1 Zn d 2 12 0.470421 1 Zn d -2 + 21 0.257037 1 Zn d 2 17 0.172458 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.112391D+00 - MO Center= 1.4D-15, 1.1D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 4.9D-15, -7.4D-16, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844186 1 Zn d 2 21 0.309481 1 Zn d 2 + 12 0.701133 1 Zn d -2 16 -0.470421 1 Zn d 2 + 17 0.257037 1 Zn d -2 21 -0.172458 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.112387D+00 - MO Center= 1.1D-16, 3.4D-16, 3.0D+00, r^2= 2.7D-01 + MO Center= 5.6D-15, -1.5D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.670646 1 Zn d -1 15 -0.512951 1 Zn d 1 - 18 0.245860 1 Zn d -1 20 -0.188049 1 Zn d 1 + 15 0.821924 1 Zn d 1 20 0.301318 1 Zn d 1 + 13 0.193199 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.112387D+00 - MO Center= 7.7D-15, -4.4D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 1.7D-15, 7.6D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.670646 1 Zn d 1 13 0.512951 1 Zn d -1 - 20 0.245860 1 Zn d 1 18 0.188049 1 Zn d -1 + 13 0.821924 1 Zn d -1 18 0.301318 1 Zn d -1 + 15 -0.193199 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.112385D+00 - MO Center= -2.4D-15, 8.9D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 3.2D-15, 4.0D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844324 1 Zn d 0 19 0.309530 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.594179D-01 - MO Center= -1.7D-15, -1.5D-14, -3.0D+00, r^2= 2.7D-01 + MO Center= -4.9D-17, -2.1D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844525 2 Zn d 0 40 0.309217 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.593611D-01 - MO Center= 1.5D-14, -1.7D-14, -3.0D+00, r^2= 2.7D-01 + MO Center= -7.4D-16, 1.9D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.778653 2 Zn d -1 36 -0.327107 2 Zn d 1 - 39 0.285022 2 Zn d -1 + 36 0.716397 2 Zn d 1 34 -0.447297 2 Zn d -1 + 41 0.262233 2 Zn d 1 39 -0.163731 2 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.593611D-01 - MO Center= -6.4D-15, -3.5D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 7.1D-16, 7.4D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.778653 2 Zn d 1 34 0.327107 2 Zn d -1 - 41 0.285022 2 Zn d 1 + 34 0.716397 2 Zn d -1 36 0.447297 2 Zn d 1 + 39 0.262233 2 Zn d -1 41 0.163731 2 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.591909D-01 - MO Center= 2.5D-15, 5.5D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 1.0D-15, -1.4D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844520 2 Zn d -2 38 0.308921 2 Zn d -2 + 37 0.840568 2 Zn d 2 42 0.307476 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.591909D-01 - MO Center= -9.6D-15, 3.1D-14, -3.0D+00, r^2= 2.7D-01 + MO Center= -9.9D-16, -9.0D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844520 2 Zn d 2 42 0.308921 2 Zn d 2 + 33 0.840568 2 Zn d -2 38 0.307476 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.020086D-01 - MO Center= 1.2D-15, -3.3D-17, 3.0D+00, r^2= 2.2D+00 + MO Center= 1.5D-15, 2.9D-15, 3.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.991023 1 Zn s 3 -0.440141 1 Zn s Vector 30 Occ=1.000000D+00 E=-3.792801D-01 - MO Center= 2.8D-16, -4.0D-16, -3.0D+00, r^2= 2.8D+00 + MO Center= 2.4D-16, 1.1D-16, -3.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.716805 2 Zn s 26 0.388945 2 Zn s 24 -0.385149 2 Zn s Vector 31 Occ=0.000000D+00 E=-3.523881D-02 - MO Center= 2.3D-14, 1.8D-15, 2.9D+00, r^2= 8.6D+00 + MO Center= 3.4D-14, 4.7D-14, 2.9D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.802829 1 Zn s 4 -1.656923 1 Zn s - 3 0.313976 1 Zn s 25 -0.183775 2 Zn s + 5 -1.802829 1 Zn s 4 1.656923 1 Zn s + 3 -0.313976 1 Zn s 25 0.183775 2 Zn s Vector 32 Occ=0.000000D+00 E= 9.479566D-02 - MO Center= -7.3D-16, -1.4D-16, -2.9D+00, r^2= 8.9D+00 + MO Center= 4.3D-15, 7.5D-15, -2.9D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.808448 2 Zn s 26 -1.798175 2 Zn s @@ -8703,137 +8590,139 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 -0.299659 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.314227D+00 - MO Center= 2.9D-16, 8.5D-17, 3.0D+00, r^2= 8.8D-01 + MO Center= -1.6D-15, 6.3D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029008 1 Zn d -2 12 -0.664673 1 Zn d -2 + 17 1.028959 1 Zn d -2 12 -0.664640 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.314227D+00 - MO Center= -8.1D-18, -3.4D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= 1.3D-16, 4.2D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029008 1 Zn d 2 16 -0.664673 1 Zn d 2 + 21 1.028959 1 Zn d 2 16 -0.664640 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.314236D+00 - MO Center= -1.8D-16, 6.7D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= -2.8D-15, -4.1D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.993617 1 Zn d -1 13 -0.641811 1 Zn d -1 - 20 0.267573 1 Zn d 1 15 -0.172834 1 Zn d 1 + 20 1.017753 1 Zn d 1 15 -0.657402 1 Zn d 1 + 18 -0.151814 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.314236D+00 - MO Center= -8.3D-15, -2.2D-15, 3.0D+00, r^2= 8.8D-01 + MO Center= 1.3D-15, -9.0D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.993617 1 Zn d 1 15 -0.641811 1 Zn d 1 - 18 -0.267573 1 Zn d -1 13 0.172834 1 Zn d -1 + 18 1.017753 1 Zn d -1 13 -0.657402 1 Zn d -1 + 20 0.151814 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.314288D+00 - MO Center= 4.6D-15, 2.9D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= -6.3D-15, -3.1D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029022 1 Zn d 0 14 -0.664669 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.561590D+00 - MO Center= -1.7D-17, -4.5D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= 3.1D-17, -1.4D-17, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029118 2 Zn d 0 35 -0.664415 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.561846D+00 - MO Center= 4.5D-17, 3.2D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= -2.1D-19, -6.6D-17, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.019107 2 Zn d -1 34 -0.657894 2 Zn d -1 + 39 1.029096 2 Zn d -1 34 -0.664343 2 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.561846D+00 - MO Center= -7.5D-17, 9.4D-18, -3.0D+00, r^2= 8.8D-01 + MO Center= 1.5D-17, 4.5D-19, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.019107 2 Zn d 1 36 -0.657894 2 Zn d 1 + 41 1.029096 2 Zn d 1 36 -0.664343 2 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.109786D+00 - MO Center= 4.8D-15, 3.1D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= 9.7D-16, -2.7D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.848673 1 Zn d -2 17 0.300810 1 Zn d -2 + 16 0.836683 1 Zn d 2 21 0.296560 1 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.109786D+00 - MO Center= -1.5D-15, -1.3D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 2.7D-16, -3.3D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.848673 1 Zn d 2 21 0.300810 1 Zn d 2 + 12 0.836683 1 Zn d -2 17 0.296560 1 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.109784D+00 - MO Center= -4.0D-15, -2.9D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= 2.5D-16, -3.4D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.841126 1 Zn d 1 20 0.298133 1 Zn d 1 + 13 0.848969 1 Zn d -1 18 0.300913 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.109784D+00 - MO Center= 1.0D-14, -5.5D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= -8.5D-15, -4.2D-16, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.841126 1 Zn d -1 18 0.298133 1 Zn d -1 + 15 0.848969 1 Zn d 1 20 0.300913 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.109783D+00 - MO Center= -5.5D-15, 6.5D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= -4.5D-15, -2.2D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849691 1 Zn d 0 19 0.301168 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.593590D-01 - MO Center= 2.9D-14, -1.4D-14, -3.0D+00, r^2= 2.7D-01 + MO Center= -3.6D-17, -1.7D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844647 2 Zn d 0 40 0.309027 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.593016D-01 - MO Center= -7.5D-15, 1.9D-14, -3.0D+00, r^2= 2.7D-01 + MO Center= 2.2D-15, 1.7D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.829722 2 Zn d -1 39 0.303485 2 Zn d -1 - 36 0.158329 2 Zn d 1 + 34 0.784526 2 Zn d -1 36 0.313089 2 Zn d 1 + 39 0.286954 2 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.593016D-01 - MO Center= -2.6D-14, -4.5D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= -2.4D-16, 1.8D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.829722 2 Zn d 1 41 0.303485 2 Zn d 1 - 34 -0.158329 2 Zn d -1 + 36 0.784526 2 Zn d 1 34 -0.313089 2 Zn d -1 + 41 0.286954 2 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.591295D-01 - MO Center= 4.0D-15, -1.0D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= -1.0D-15, -2.2D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844333 2 Zn d -2 38 0.308619 2 Zn d -2 + 37 0.829538 2 Zn d 2 42 0.303212 2 Zn d 2 + 33 -0.159868 2 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.591295D-01 - MO Center= 7.8D-16, 7.1D-16, -3.0D+00, r^2= 2.7D-01 + MO Center= -8.7D-16, 6.2D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844333 2 Zn d 2 42 0.308619 2 Zn d 2 + 33 0.829538 2 Zn d -2 38 0.303212 2 Zn d -2 + 37 0.159868 2 Zn d 2 Vector 29 Occ=1.000000D+00 E=-3.751513D-01 - MO Center= 4.1D-17, 6.5D-17, -2.9D+00, r^2= 3.4D+00 + MO Center= -4.4D-16, -1.2D-15, -2.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.698879 2 Zn s 26 0.396581 2 Zn s 24 -0.379295 2 Zn s Vector 30 Occ=0.000000D+00 E=-2.681580D-01 - MO Center= -2.9D-14, 1.3D-14, 2.9D+00, r^2= 3.6D+00 + MO Center= 4.4D-15, -4.1D-14, 2.9D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.627221 1 Zn s 5 0.469595 1 Zn s 3 -0.365050 1 Zn s - Vector 31 Occ=0.000000D+00 E=-4.512216D-03 - MO Center= -5.0D-14, -3.0D-15, 2.8D+00, r^2= 8.0D+00 + Vector 31 Occ=0.000000D+00 E=-4.512215D-03 + MO Center= -1.3D-14, -2.5D-14, 2.8D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.809819 1 Zn s 5 -1.728588 1 Zn s @@ -8841,7 +8730,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.179873 2 Zn s Vector 32 Occ=0.000000D+00 E= 9.649983D-02 - MO Center= -1.5D-15, 5.7D-15, -2.8D+00, r^2= 9.3D+00 + MO Center= 1.1D-14, -7.1D-15, -2.8D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.805084 2 Zn s 26 -1.790037 2 Zn s @@ -8849,54 +8738,52 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.379853 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.342987D+00 - MO Center= 1.4D-15, -1.6D-15, 3.0D+00, r^2= 8.8D-01 + MO Center= -5.8D-16, 1.0D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031486 1 Zn d -2 12 -0.657799 1 Zn d -2 + 17 1.031397 1 Zn d -2 12 -0.657741 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.342987D+00 - MO Center= 3.6D-16, -4.5D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= -5.4D-17, -5.0D-17, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031486 1 Zn d 2 16 -0.657799 1 Zn d 2 + 21 1.031397 1 Zn d 2 16 -0.657741 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.342989D+00 - MO Center= -1.3D-15, 1.0D-14, 3.0D+00, r^2= 8.8D-01 + MO Center= 4.2D-16, 4.2D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.023665 1 Zn d -1 13 -0.652809 1 Zn d -1 + 18 1.026297 1 Zn d -1 13 -0.654487 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.342989D+00 - MO Center= -8.2D-15, -3.2D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= 1.0D-14, -1.0D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.023665 1 Zn d 1 15 -0.652809 1 Zn d 1 + 20 1.026297 1 Zn d 1 15 -0.654487 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.343034D+00 - MO Center= 1.8D-15, -2.0D-14, 3.0D+00, r^2= 8.8D-01 + MO Center= 6.8D-15, 3.1D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031501 1 Zn d 0 14 -0.657796 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.562215D+00 - MO Center= 2.0D-16, -7.4D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= 1.6D-16, 2.8D-17, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029175 2 Zn d 0 35 -0.664259 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.562474D+00 - MO Center= -4.8D-17, 1.3D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= -1.2D-18, -1.7D-17, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.968759 2 Zn d -1 34 -0.625210 2 Zn d -1 - 41 0.347460 2 Zn d 1 36 -0.224241 2 Zn d 1 + 39 1.028954 2 Zn d -1 34 -0.664059 2 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.562474D+00 - MO Center= -9.4D-17, -3.6D-17, -3.0D+00, r^2= 8.8D-01 + MO Center= 3.7D-17, -1.4D-18, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.968759 2 Zn d 1 36 -0.625210 2 Zn d 1 - 39 -0.347460 2 Zn d -1 34 0.224241 2 Zn d -1 + 41 1.028954 2 Zn d 1 36 -0.664059 2 Zn d 1 center of mass @@ -9080,10 +8967,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.079325 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.007099 1 Zn d -2 13 -0.007099 1 Zn d -1 14 -0.007099 1 Zn d 0 @@ -9101,10 +8988,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.006375 2 Zn s 27 0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.000162 2 Zn d -2 34 -0.000162 2 Zn d -1 35 -0.000162 2 Zn d 0 @@ -9118,8 +9005,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.98 0.00 0.00 0.00 0.90 0.08 0.00 0.00 -0.04 0.04 - 2 Zn 30 0.02 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 + 1 Zn 30 0.98 0.00 0.00 0.00 0.90 0.08 -0.00 -0.00 -0.04 0.04 + 2 Zn 30 0.02 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -9129,21 +9016,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 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 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 5.479840 -0.005220 5.485061 0.000000 2 2 0 0 -19.214452 -10.883796 -8.330656 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 -19.214452 -10.883796 -8.330656 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 13.119784 -975.044537 -940.210407 1928.374728 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.4s wall: 0.4s + Task times cpu: 1.1s wall: 1.1s NWChem Input Module @@ -9156,28 +9043,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3634.2212153461 - Electronic energy of products H(PP) -3634.2212153461 + Electronic energy of reactants H(RR) -3634.2212153446 + Electronic energy of products H(PP) -3634.2212153446 Reactants/Products overlap S(RP) : 2.42D-01 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) -1237.6437316576 + One-electron contribution H1(RP) -1237.6439298677 Beginning calculation of 2e contribution Two-electron integral screening (tol2e) : 2.42D-08 - Two-electron contribution H2(RP) 358.0264900169 - Total interaction energy H(RP) -879.6172416407 + Two-electron contribution H2(RP) 358.0265473727 + Total interaction energy H(RP) -879.6173824950 - Electron Transfer Coupling Energy |V(RP)| 0.0022821218 + Electron Transfer Coupling Energy |V(RP)| 0.0022821219 500.868 cm-1 0.062100 eV 1.432 kcal/mol - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -9199,8 +9086,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + input vectors = ./zna.mo + output vectors = ./zna.mo use symmetry = F symmetry adapt = F @@ -9209,12 +9096,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 7.5s + Forming initial guess at 11.5s Loading old vectors from job with title : @@ -9222,7 +9108,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 7.5s + Starting SCF solution at 11.5s @@ -9238,36 +9124,33 @@ Zn -> Zn(+) ET #quartets = 7.447D+03 #integrals = 3.080D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8454717439 2.27D-02 1.33D-02 6.8 - 2 -3554.8464129204 8.74D-03 4.10D-03 6.8 - 3 -3554.8464990697 7.60D-04 3.90D-04 6.9 - 4 -3554.8465032013 7.85D-05 4.16D-05 6.9 + 1 -3554.8454717424 2.27D-02 1.33D-02 11.8 + 2 -3554.8464129212 8.74D-03 4.10D-03 12.1 + 3 -3554.8464990685 7.60D-04 3.90D-04 12.6 + 4 -3554.8465031997 7.85D-05 4.16D-05 13.0 Final UHF results ------------------ - Total SCF energy = -3554.846503201337 - One electron energy = -5145.157652337466 - Two electron energy = 1495.059244316184 + Total SCF energy = -3554.846503199672 + One electron energy = -5145.157652340889 + Two electron energy = 1495.059244321272 Nuclear repulsion energy = 95.251904819946 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7599 - Time for solution = 0.4s + Time for solution = 1.5s Final alpha eigenvalues @@ -9364,221 +9247,219 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.073875D+00 - MO Center= 2.5D-13, 1.1D-14, -2.5D+00, r^2= 2.7D-01 + MO Center= -4.4D-14, -4.0D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.828799 2 Zn d -2 38 0.303832 2 Zn d -2 - 37 0.161192 2 Zn d 2 + 37 0.844328 2 Zn d 2 42 0.309525 2 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.073875D+00 - MO Center= 2.5D-13, 5.3D-14, -2.5D+00, r^2= 2.7D-01 + MO Center= 2.7D-15, -3.5D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.828799 2 Zn d 2 42 0.303832 2 Zn d 2 - 33 -0.161192 2 Zn d -2 + 33 0.844328 2 Zn d -2 38 0.309525 2 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.073871D+00 - MO Center= -2.4D-13, -3.4D-14, -2.5D+00, r^2= 2.7D-01 + MO Center= 1.7D-14, 6.1D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.694019 2 Zn d 1 34 -0.480833 2 Zn d -1 - 41 0.254449 2 Zn d 1 39 -0.176289 2 Zn d -1 + 34 0.661811 2 Zn d -1 36 0.524279 2 Zn d 1 + 39 0.242641 2 Zn d -1 41 0.192218 2 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.073871D+00 - MO Center= -2.9D-13, -2.8D-15, -2.5D+00, r^2= 2.7D-01 + MO Center= 2.5D-14, 1.5D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.694019 2 Zn d -1 36 0.480833 2 Zn d 1 - 39 0.254449 2 Zn d -1 41 0.176289 2 Zn d 1 + 36 0.661811 2 Zn d 1 34 -0.524279 2 Zn d -1 + 41 0.242641 2 Zn d 1 39 -0.192218 2 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.073863D+00 - MO Center= 6.0D-16, 1.2D-16, -2.5D+00, r^2= 2.7D-01 + MO Center= 6.1D-16, 2.2D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844296 2 Zn d 0 40 0.309558 2 Zn d 0 - Vector 24 Occ=1.000000D+00 E=-9.169222D-01 - MO Center= -1.1D-14, -9.5D-15, 2.5D+00, r^2= 2.7D-01 + Vector 24 Occ=1.000000D+00 E=-9.169223D-01 + MO Center= 3.1D-17, 2.4D-16, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844355 1 Zn d 0 19 0.309455 1 Zn d 0 - Vector 25 Occ=1.000000D+00 E=-9.168699D-01 - MO Center= 6.2D-15, -4.8D-15, 2.5D+00, r^2= 2.7D-01 + Vector 25 Occ=1.000000D+00 E=-9.168700D-01 + MO Center= 4.6D-16, -1.1D-16, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.711448 1 Zn d 1 13 0.454864 1 Zn d -1 - 20 0.260651 1 Zn d 1 18 0.166647 1 Zn d -1 + 15 0.830836 1 Zn d 1 20 0.304390 1 Zn d 1 + 13 -0.150903 1 Zn d -1 - Vector 26 Occ=1.000000D+00 E=-9.168699D-01 - MO Center= 9.1D-15, 4.3D-16, 2.5D+00, r^2= 2.7D-01 + Vector 26 Occ=1.000000D+00 E=-9.168700D-01 + MO Center= -1.8D-15, -5.7D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.711448 1 Zn d -1 15 -0.454864 1 Zn d 1 - 18 0.260651 1 Zn d -1 20 -0.166647 1 Zn d 1 + 13 0.830836 1 Zn d -1 18 0.304390 1 Zn d -1 + 15 0.150903 1 Zn d 1 - Vector 27 Occ=1.000000D+00 E=-9.166845D-01 - MO Center= 1.9D-15, 5.8D-15, 2.5D+00, r^2= 2.7D-01 + Vector 27 Occ=1.000000D+00 E=-9.166846D-01 + MO Center= -5.9D-16, 5.4D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.841954 1 Zn d -2 17 0.308198 1 Zn d -2 + 16 0.828951 1 Zn d 2 21 0.303438 1 Zn d 2 + 12 0.161667 1 Zn d -2 - Vector 28 Occ=1.000000D+00 E=-9.166845D-01 - MO Center= -6.4D-15, 7.6D-15, 2.5D+00, r^2= 2.7D-01 + Vector 28 Occ=1.000000D+00 E=-9.166846D-01 + MO Center= 1.9D-15, 1.0D-16, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.841954 1 Zn d 2 21 0.308198 1 Zn d 2 + 12 0.828951 1 Zn d -2 17 0.303438 1 Zn d -2 + 16 -0.161667 1 Zn d 2 - Vector 29 Occ=1.000000D+00 E=-5.686298D-01 - MO Center= -7.1D-17, -8.4D-16, -2.5D+00, r^2= 2.2D+00 + Vector 29 Occ=1.000000D+00 E=-5.686297D-01 + MO Center= -1.5D-17, 2.7D-15, -2.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.960338 2 Zn s 24 -0.434100 2 Zn s - Vector 30 Occ=1.000000D+00 E=-4.316383D-01 - MO Center= 3.2D-16, -8.4D-16, 2.5D+00, r^2= 2.7D+00 + Vector 30 Occ=1.000000D+00 E=-4.316384D-01 + MO Center= -2.9D-15, -9.9D-16, 2.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.787319 1 Zn s 3 -0.399738 1 Zn s 5 0.317927 1 Zn s - Vector 31 Occ=0.000000D+00 E=-1.684356D-02 - MO Center= -7.8D-15, -9.4D-15, -2.4D+00, r^2= 8.7D+00 + Vector 31 Occ=0.000000D+00 E=-1.684353D-02 + MO Center= -3.1D-15, 5.1D-14, -2.4D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.787616 2 Zn s 25 -1.666402 2 Zn s - 24 0.320559 2 Zn s 4 -0.284406 1 Zn s + 26 -1.787616 2 Zn s 25 1.666402 2 Zn s + 24 -0.320559 2 Zn s 4 0.284406 1 Zn s - Vector 32 Occ=0.000000D+00 E= 6.230928D-02 - MO Center= 2.0D-15, 1.3D-15, 2.4D+00, r^2= 9.9D+00 + Vector 32 Occ=0.000000D+00 E= 6.230924D-02 + MO Center= 6.3D-15, -1.9D-15, 2.4D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.848341 1 Zn s 4 -1.781412 1 Zn s - 26 -0.568521 2 Zn s 25 0.413417 2 Zn s - 3 0.360094 1 Zn s + 5 -1.848341 1 Zn s 4 1.781411 1 Zn s + 26 0.568522 2 Zn s 25 -0.413417 2 Zn s + 3 -0.360094 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.351700D+00 - MO Center= 2.3D-14, 1.8D-15, -2.5D+00, r^2= 8.8D-01 + MO Center= 6.2D-15, -4.8D-15, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.026015 2 Zn d 1 36 -0.662760 2 Zn d 1 + 41 0.817533 2 Zn d 1 39 0.624897 2 Zn d -1 + 36 -0.528089 2 Zn d 1 34 -0.403655 2 Zn d -1 Vector 34 Occ=0.000000D+00 E= 1.351700D+00 - MO Center= 2.3D-15, -2.9D-14, -2.5D+00, r^2= 8.8D-01 + MO Center= -1.7D-14, -2.3D-14, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.026015 2 Zn d -1 34 -0.662760 2 Zn d -1 + 39 0.817533 2 Zn d -1 41 -0.624897 2 Zn d 1 + 34 -0.528089 2 Zn d -1 36 0.403655 2 Zn d 1 Vector 35 Occ=0.000000D+00 E= 1.351772D+00 - MO Center= -7.8D-16, 9.2D-16, -2.5D+00, r^2= 8.8D-01 + MO Center= 1.7D-16, -4.0D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.029015 2 Zn d -2 33 -0.664671 2 Zn d -2 + 42 1.028977 2 Zn d 2 37 -0.664646 2 Zn d 2 Vector 36 Occ=0.000000D+00 E= 1.351772D+00 - MO Center= -2.5D-16, -5.0D-16, -2.5D+00, r^2= 8.8D-01 + MO Center= 1.9D-16, -2.8D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029015 2 Zn d 2 37 -0.664671 2 Zn d 2 + 38 1.028977 2 Zn d -2 33 -0.664646 2 Zn d -2 Vector 37 Occ=0.000000D+00 E= 1.352040D+00 - MO Center= -5.9D-15, -1.3D-14, -2.5D+00, r^2= 8.9D-01 + MO Center= 5.0D-15, 1.9D-14, -2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029099 2 Zn d 0 35 -0.664669 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.504826D+00 - MO Center= 8.1D-15, -5.8D-16, 2.5D+00, r^2= 8.8D-01 + MO Center= -2.4D-16, -2.2D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029133 1 Zn d 0 14 -0.664599 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.504867D+00 - MO Center= -1.4D-15, -2.4D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= 3.8D-17, 5.4D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.878945 1 Zn d -1 13 -0.567602 1 Zn d -1 - 20 -0.535185 1 Zn d 1 15 0.345610 1 Zn d 1 + 18 1.026362 1 Zn d -1 13 -0.662800 1 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.504867D+00 - MO Center= -6.1D-15, 3.7D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= 3.0D-16, -2.2D-17, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.878945 1 Zn d 1 15 -0.567602 1 Zn d 1 - 18 0.535185 1 Zn d -1 13 -0.345610 1 Zn d -1 + 20 1.026362 1 Zn d 1 15 -0.662800 1 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.071602D+00 - MO Center= 3.2D-14, -1.7D-15, -2.5D+00, r^2= 2.7D-01 + MO Center= 1.3D-14, -3.5D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.848978 2 Zn d 0 40 0.302270 2 Zn d 0 Vector 20 Occ=1.000000D+00 E=-1.071601D+00 - MO Center= -6.9D-14, 7.9D-14, -2.5D+00, r^2= 2.7D-01 + MO Center= 1.3D-14, -2.3D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.846414 2 Zn d 1 41 0.301345 2 Zn d 1 + 34 0.848099 2 Zn d -1 39 0.301945 2 Zn d -1 Vector 21 Occ=1.000000D+00 E=-1.071601D+00 - MO Center= -4.4D-13, 1.1D-14, -2.5D+00, r^2= 2.7D-01 + MO Center= 3.6D-14, -6.8D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.846414 2 Zn d -1 39 0.301345 2 Zn d -1 + 36 0.848099 2 Zn d 1 41 0.301945 2 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.071585D+00 - MO Center= 4.2D-13, 4.7D-14, -2.5D+00, r^2= 2.7D-01 + MO Center= -1.4D-14, -5.5D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.823062 2 Zn d -2 38 0.293007 2 Zn d -2 - 37 -0.208282 2 Zn d 2 + 37 0.689248 2 Zn d 2 33 0.495731 2 Zn d -2 + 42 0.245370 2 Zn d 2 38 0.176478 2 Zn d -2 Vector 23 Occ=1.000000D+00 E=-1.071585D+00 - MO Center= 7.3D-14, -1.4D-13, -2.5D+00, r^2= 2.7D-01 + MO Center= -1.9D-14, 6.7D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.823062 2 Zn d 2 42 0.293007 2 Zn d 2 - 33 0.208282 2 Zn d -2 + 33 0.689248 2 Zn d -2 37 -0.495731 2 Zn d 2 + 38 0.245370 2 Zn d -2 42 -0.176478 2 Zn d 2 - Vector 24 Occ=1.000000D+00 E=-9.163250D-01 - MO Center= -3.0D-16, 2.8D-14, 2.5D+00, r^2= 2.7D-01 + Vector 24 Occ=1.000000D+00 E=-9.163251D-01 + MO Center= 3.1D-17, 2.6D-16, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.845594 1 Zn d 0 19 0.307534 1 Zn d 0 - Vector 25 Occ=1.000000D+00 E=-9.162658D-01 - MO Center= -7.2D-15, -6.5D-16, 2.5D+00, r^2= 2.7D-01 + Vector 25 Occ=1.000000D+00 E=-9.162659D-01 + MO Center= -4.5D-16, -2.6D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.796736 1 Zn d 1 20 0.289659 1 Zn d 1 - 13 -0.283487 1 Zn d -1 + 13 0.835643 1 Zn d -1 18 0.303804 1 Zn d -1 - Vector 26 Occ=1.000000D+00 E=-9.162658D-01 - MO Center= 9.6D-15, -1.5D-14, 2.5D+00, r^2= 2.7D-01 + Vector 26 Occ=1.000000D+00 E=-9.162659D-01 + MO Center= 1.8D-16, -1.1D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.796736 1 Zn d -1 18 0.289659 1 Zn d -1 - 15 0.283487 1 Zn d 1 + 15 0.835643 1 Zn d 1 20 0.303804 1 Zn d 1 - Vector 27 Occ=1.000000D+00 E=-9.160609D-01 - MO Center= 6.5D-16, -4.2D-15, 2.5D+00, r^2= 2.7D-01 + Vector 27 Occ=1.000000D+00 E=-9.160610D-01 + MO Center= 6.0D-16, 1.2D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.827031 1 Zn d -2 17 0.300419 1 Zn d -2 - 16 0.177209 1 Zn d 2 + 12 0.818846 1 Zn d -2 17 0.297446 1 Zn d -2 + 16 -0.211837 1 Zn d 2 - Vector 28 Occ=1.000000D+00 E=-9.160609D-01 - MO Center= -4.2D-15, -6.2D-15, 2.5D+00, r^2= 2.7D-01 + Vector 28 Occ=1.000000D+00 E=-9.160610D-01 + MO Center= -4.9D-16, 2.1D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.827031 1 Zn d 2 21 0.300419 1 Zn d 2 - 12 -0.177209 1 Zn d -2 + 16 0.818846 1 Zn d 2 21 0.297446 1 Zn d 2 + 12 0.211837 1 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.905060D-01 - MO Center= 2.4D-15, 2.9D-15, 1.6D+00, r^2= 6.4D+00 + MO Center= -1.7D-15, -4.3D-15, 1.6D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.609865 1 Zn s 5 0.377097 1 Zn s @@ -9586,78 +9467,76 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.204459 2 Zn s Vector 30 Occ=0.000000D+00 E=-2.670299D-01 - MO Center= -1.5D-14, 2.1D-14, -1.6D+00, r^2= 6.9D+00 + MO Center= 1.9D-15, -6.5D-14, -1.6D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.580863 2 Zn s 26 0.435060 2 Zn s + 25 0.580863 2 Zn s 26 0.435059 2 Zn s 24 -0.336975 2 Zn s 4 -0.302145 1 Zn s - 5 -0.198023 1 Zn s 3 0.167204 1 Zn s + 5 -0.198024 1 Zn s 3 0.167204 1 Zn s - Vector 31 Occ=0.000000D+00 E= 1.169983D-02 - MO Center= 2.3D-14, 3.4D-15, -2.3D+00, r^2= 8.1D+00 + Vector 31 Occ=0.000000D+00 E= 1.169986D-02 + MO Center= 2.1D-14, -7.1D-14, -2.3D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.797649 2 Zn s 26 -1.707874 2 Zn s - 24 -0.393070 2 Zn s 4 0.357181 1 Zn s + 25 1.797648 2 Zn s 26 -1.707874 2 Zn s + 24 -0.393070 2 Zn s 4 0.357182 1 Zn s 5 -0.206211 1 Zn s - Vector 32 Occ=0.000000D+00 E= 7.227834D-02 - MO Center= 5.0D-15, -4.6D-15, 2.3D+00, r^2= 1.0D+01 + Vector 32 Occ=0.000000D+00 E= 7.227831D-02 + MO Center= 6.6D-16, -3.5D-15, 2.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.820350 1 Zn s 4 -1.812108 1 Zn s - 26 -0.624372 2 Zn s 25 0.501201 2 Zn s - 3 0.379454 1 Zn s + 4 1.812108 1 Zn s 5 -1.820350 1 Zn s + 26 0.624373 2 Zn s 25 -0.501201 2 Zn s + 3 -0.379454 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.376602D+00 - MO Center= -7.6D-17, -3.0D-15, -2.5D+00, r^2= 8.8D-01 + MO Center= -7.1D-16, 9.7D-15, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.029591 2 Zn d -1 34 -0.657692 2 Zn d -1 + 39 1.028464 2 Zn d -1 34 -0.656972 2 Zn d -1 Vector 34 Occ=0.000000D+00 E= 1.376602D+00 - MO Center= -2.0D-15, -1.0D-16, -2.5D+00, r^2= 8.8D-01 + MO Center= -2.0D-14, -1.4D-15, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.029591 2 Zn d 1 36 -0.657692 2 Zn d 1 + 41 1.028464 2 Zn d 1 36 -0.656972 2 Zn d 1 Vector 35 Occ=0.000000D+00 E= 1.376746D+00 - MO Center= -6.6D-16, -1.3D-16, -2.5D+00, r^2= 8.8D-01 + MO Center= 9.8D-16, -2.7D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031175 2 Zn d -2 33 -0.658683 2 Zn d -2 + 42 1.029475 2 Zn d 2 37 -0.657598 2 Zn d 2 Vector 36 Occ=0.000000D+00 E= 1.376746D+00 - MO Center= -3.1D-17, -1.7D-16, -2.5D+00, r^2= 8.8D-01 + MO Center= 8.9D-16, -1.3D-15, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031175 2 Zn d 2 37 -0.658683 2 Zn d 2 + 38 1.029475 2 Zn d -2 33 -0.657598 2 Zn d -2 Vector 37 Occ=0.000000D+00 E= 1.376890D+00 - MO Center= -1.6D-14, 6.9D-15, -2.5D+00, r^2= 8.9D-01 + MO Center= -1.4D-14, 3.9D-15, -2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031263 2 Zn d 0 35 -0.658683 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.511206D+00 - MO Center= -3.4D-15, -3.4D-15, 2.5D+00, r^2= 8.9D-01 + MO Center= -2.5D-16, 1.2D-16, 2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029708 1 Zn d 0 14 -0.663021 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.511282D+00 - MO Center= 3.7D-15, 2.9D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= -1.4D-19, 4.9D-17, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.816406 1 Zn d 1 18 -0.627403 1 Zn d -1 - 15 -0.525670 1 Zn d 1 13 0.403974 1 Zn d -1 + 18 1.029571 1 Zn d -1 13 -0.662923 1 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.511282D+00 - MO Center= -1.4D-16, 1.8D-16, 2.5D+00, r^2= 8.8D-01 + MO Center= 1.4D-16, -2.8D-18, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.816406 1 Zn d -1 20 0.627403 1 Zn d 1 - 13 -0.525670 1 Zn d -1 15 -0.403974 1 Zn d 1 + 20 1.029571 1 Zn d 1 15 -0.662923 1 Zn d 1 center of mass @@ -9700,7 +9579,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 1.999859 2 Zn s 24 1.996461 2 Zn s 25 0.975894 2 Zn s - 26 0.209677 2 Zn s + 26 0.209678 2 Zn s 27 2.000000 2 Zn px 28 2.000000 2 Zn py 29 2.000000 2 Zn pz @@ -9752,7 +9631,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.999991 2 Zn s 23 0.999966 2 Zn s 24 0.999375 2 Zn s - 25 0.884962 2 Zn s + 25 0.884961 2 Zn s 26 0.116949 2 Zn s 27 1.000000 2 Zn px 28 1.000000 2 Zn py @@ -9841,10 +9720,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.039927 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.001635 1 Zn d -2 13 -0.001640 1 Zn d -1 14 -0.001640 1 Zn d 0 @@ -9862,7 +9741,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.024220 2 Zn s 27 0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py 32 -0.000001 2 Zn pz @@ -9879,8 +9758,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.18 0.00 0.00 0.00 0.22 -0.04 0.00 0.00 -0.01 0.01 - 2 Zn 30 0.82 0.00 0.00 0.00 0.79 0.02 0.00 0.00 -0.03 0.03 + 1 Zn 30 0.18 0.00 0.00 0.00 0.22 -0.04 -0.00 -0.00 -0.01 0.01 + 2 Zn 30 0.82 0.00 0.00 0.00 0.79 0.02 -0.00 -0.00 -0.03 0.03 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -9889,22 +9768,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 - 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 -3.019043 0.006563 -3.025606 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 -3.019039 0.006563 -3.025602 0.000000 2 2 0 0 -19.219868 -10.731638 -8.488230 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 -19.219868 -10.731638 -8.488230 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 4.033878 -680.292223 -654.823016 1339.149117 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 4.033879 -680.292223 -654.823015 1339.149117 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.4s wall: 0.5s + Task times cpu: 1.6s wall: 1.6s NWChem Input Module @@ -9926,8 +9805,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + input vectors = ./znb.mo + output vectors = ./znb.mo use symmetry = F symmetry adapt = F @@ -9936,12 +9815,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 8.0s + Forming initial guess at 13.2s Loading old vectors from job with title : @@ -9949,7 +9827,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 8.0s + Starting SCF solution at 13.2s @@ -9965,36 +9843,33 @@ Zn -> Zn(+) ET #quartets = 7.447D+03 #integrals = 3.080D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8454717439 2.27D-02 1.33D-02 7.2 - 2 -3554.8464129204 8.74D-03 4.10D-03 7.3 - 3 -3554.8464990697 7.60D-04 3.90D-04 7.3 - 4 -3554.8465032013 7.85D-05 4.16D-05 7.3 + 1 -3554.8454717424 2.27D-02 1.33D-02 13.4 + 2 -3554.8464129212 8.74D-03 4.10D-03 13.8 + 3 -3554.8464990685 7.60D-04 3.90D-04 14.2 + 4 -3554.8465031997 7.85D-05 4.16D-05 14.7 Final UHF results ------------------ - Total SCF energy = -3554.846503201338 - One electron energy = -5145.157652337467 - Two electron energy = 1495.059244316183 + Total SCF energy = -3554.846503199673 + One electron energy = -5145.157652340891 + Two electron energy = 1495.059244321272 Nuclear repulsion energy = 95.251904819946 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7599 - Time for solution = 0.4s + Time for solution = 1.6s Final alpha eigenvalues @@ -10091,219 +9966,221 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.073875D+00 - MO Center= 6.4D-15, 2.1D-13, 2.5D+00, r^2= 2.7D-01 + MO Center= -3.3D-14, -1.5D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844187 1 Zn d -2 17 0.309474 1 Zn d -2 + 16 0.809916 1 Zn d 2 21 0.296910 1 Zn d 2 + 12 -0.238594 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.073875D+00 - MO Center= 1.5D-15, -2.2D-14, 2.5D+00, r^2= 2.7D-01 + MO Center= -7.2D-14, -2.5D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844187 1 Zn d 2 21 0.309474 1 Zn d 2 + 12 0.809916 1 Zn d -2 17 0.296910 1 Zn d -2 + 16 0.238594 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.073871D+00 - MO Center= -1.2D-13, -8.3D-14, 2.5D+00, r^2= 2.7D-01 + MO Center= 7.0D-14, 1.3D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.665788 1 Zn d -1 15 -0.519219 1 Zn d 1 - 18 0.244099 1 Zn d -1 20 -0.190362 1 Zn d 1 + 13 0.842422 1 Zn d -1 18 0.308859 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.073871D+00 - MO Center= 1.1D-13, -1.4D-13, 2.5D+00, r^2= 2.7D-01 + MO Center= 5.6D-14, 3.6D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.665788 1 Zn d 1 13 0.519219 1 Zn d -1 - 20 0.244099 1 Zn d 1 18 0.190362 1 Zn d -1 + 15 0.842422 1 Zn d 1 20 0.308859 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.073863D+00 - MO Center= -1.7D-15, -4.5D-15, 2.5D+00, r^2= 2.7D-01 + MO Center= 4.2D-15, 4.6D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844296 1 Zn d 0 19 0.309558 1 Zn d 0 - Vector 24 Occ=1.000000D+00 E=-9.169222D-01 - MO Center= -8.3D-14, 1.2D-13, -2.5D+00, r^2= 2.7D-01 + Vector 24 Occ=1.000000D+00 E=-9.169223D-01 + MO Center= -9.4D-17, -7.7D-17, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844355 2 Zn d 0 40 0.309455 2 Zn d 0 - Vector 25 Occ=1.000000D+00 E=-9.168699D-01 - MO Center= 1.2D-13, -6.2D-14, -2.5D+00, r^2= 2.7D-01 + Vector 25 Occ=1.000000D+00 E=-9.168700D-01 + MO Center= -2.7D-15, -1.6D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.737551 2 Zn d 1 34 0.411191 2 Zn d -1 - 41 0.270214 2 Zn d 1 39 0.150647 2 Zn d -1 + 36 0.808342 2 Zn d 1 41 0.296150 2 Zn d 1 + 34 0.244218 2 Zn d -1 - Vector 26 Occ=1.000000D+00 E=-9.168699D-01 - MO Center= -2.8D-14, -5.0D-14, -2.5D+00, r^2= 2.7D-01 + Vector 26 Occ=1.000000D+00 E=-9.168700D-01 + MO Center= -1.7D-15, 5.0D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.737551 2 Zn d -1 36 -0.411191 2 Zn d 1 - 39 0.270214 2 Zn d -1 41 -0.150647 2 Zn d 1 + 34 0.808342 2 Zn d -1 39 0.296150 2 Zn d -1 + 36 -0.244218 2 Zn d 1 - Vector 27 Occ=1.000000D+00 E=-9.166845D-01 - MO Center= -3.4D-15, -3.4D-15, -2.5D+00, r^2= 2.7D-01 + Vector 27 Occ=1.000000D+00 E=-9.166846D-01 + MO Center= 4.7D-15, -3.7D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.843675 2 Zn d 2 42 0.308828 2 Zn d 2 + 37 0.842617 2 Zn d 2 42 0.308440 2 Zn d 2 - Vector 28 Occ=1.000000D+00 E=-9.166845D-01 - MO Center= -3.7D-15, -3.7D-16, -2.5D+00, r^2= 2.7D-01 + Vector 28 Occ=1.000000D+00 E=-9.166846D-01 + MO Center= -2.6D-16, 5.1D-16, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.843675 2 Zn d -2 38 0.308828 2 Zn d -2 + 33 0.842617 2 Zn d -2 38 0.308440 2 Zn d -2 - Vector 29 Occ=1.000000D+00 E=-5.686298D-01 - MO Center= 1.4D-15, 1.7D-16, 2.5D+00, r^2= 2.2D+00 + Vector 29 Occ=1.000000D+00 E=-5.686297D-01 + MO Center= 1.5D-15, 2.8D-15, 2.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.960338 1 Zn s 3 -0.434100 1 Zn s - Vector 30 Occ=1.000000D+00 E=-4.316383D-01 - MO Center= 8.5D-16, -1.3D-15, -2.5D+00, r^2= 2.7D+00 + Vector 30 Occ=1.000000D+00 E=-4.316384D-01 + MO Center= 8.5D-16, 3.6D-16, -2.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.787319 2 Zn s 24 -0.399738 2 Zn s 26 0.317927 2 Zn s - Vector 31 Occ=0.000000D+00 E=-1.684356D-02 - MO Center= 2.3D-14, -1.6D-15, 2.4D+00, r^2= 8.7D+00 + Vector 31 Occ=0.000000D+00 E=-1.684353D-02 + MO Center= 3.3D-14, 4.2D-14, 2.4D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.787616 1 Zn s 4 -1.666402 1 Zn s - 3 0.320559 1 Zn s 25 -0.284406 2 Zn s + 5 -1.787616 1 Zn s 4 1.666402 1 Zn s + 3 -0.320559 1 Zn s 25 0.284406 2 Zn s - Vector 32 Occ=0.000000D+00 E= 6.230928D-02 - MO Center= 7.3D-16, -1.5D-14, -2.4D+00, r^2= 9.9D+00 + Vector 32 Occ=0.000000D+00 E= 6.230924D-02 + MO Center= 5.3D-15, 7.0D-15, -2.4D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.848341 2 Zn s 25 -1.781412 2 Zn s - 5 -0.568521 1 Zn s 4 0.413417 1 Zn s - 24 0.360094 2 Zn s + 26 -1.848341 2 Zn s 25 1.781411 2 Zn s + 5 0.568522 1 Zn s 4 -0.413417 1 Zn s + 24 -0.360094 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.351700D+00 - MO Center= -1.7D-15, 8.6D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= 4.5D-15, -1.4D-14, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.008780 1 Zn d -1 13 -0.651626 1 Zn d -1 - 20 0.203025 1 Zn d 1 + 18 0.980605 1 Zn d -1 13 -0.633427 1 Zn d -1 + 20 0.311882 1 Zn d 1 15 -0.201462 1 Zn d 1 Vector 34 Occ=0.000000D+00 E= 1.351700D+00 - MO Center= -8.7D-15, -1.7D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= -6.9D-15, -2.2D-15, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.008780 1 Zn d 1 15 -0.651626 1 Zn d 1 - 18 -0.203025 1 Zn d -1 + 20 0.980605 1 Zn d 1 15 -0.633427 1 Zn d 1 + 18 -0.311882 1 Zn d -1 13 0.201462 1 Zn d -1 Vector 35 Occ=0.000000D+00 E= 1.351772D+00 - MO Center= 4.1D-16, 1.0D-16, 2.5D+00, r^2= 8.8D-01 + MO Center= -1.7D-15, 7.7D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029014 1 Zn d -2 12 -0.664670 1 Zn d -2 + 17 1.028743 1 Zn d -2 12 -0.664495 1 Zn d -2 Vector 36 Occ=0.000000D+00 E= 1.351772D+00 - MO Center= 9.1D-17, -3.1D-16, 2.5D+00, r^2= 8.8D-01 + MO Center= 3.8D-17, 4.5D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029014 1 Zn d 2 16 -0.664670 1 Zn d 2 + 21 1.028743 1 Zn d 2 16 -0.664495 1 Zn d 2 Vector 37 Occ=0.000000D+00 E= 1.352040D+00 - MO Center= 6.5D-15, -4.2D-15, 2.5D+00, r^2= 8.9D-01 + MO Center= -6.0D-15, 3.7D-15, 2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029099 1 Zn d 0 14 -0.664669 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.504826D+00 - MO Center= 1.8D-14, -4.6D-14, -2.5D+00, r^2= 8.8D-01 + MO Center= -5.8D-16, 4.6D-17, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029133 2 Zn d 0 35 -0.664599 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.504867D+00 - MO Center= 2.1D-15, 4.5D-14, -2.5D+00, r^2= 8.8D-01 + MO Center= 6.1D-16, 1.7D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.027997 2 Zn d -1 34 -0.663856 2 Zn d -1 + 41 0.993007 2 Zn d 1 36 -0.641261 2 Zn d 1 + 39 -0.270009 2 Zn d -1 34 0.174365 2 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.504867D+00 - MO Center= -2.0D-14, 9.0D-16, -2.5D+00, r^2= 8.8D-01 + MO Center= 5.9D-17, -2.2D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.027997 2 Zn d 1 36 -0.663856 2 Zn d 1 + 39 0.993007 2 Zn d -1 34 -0.641261 2 Zn d -1 + 41 0.270009 2 Zn d 1 36 -0.174365 2 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.071602D+00 - MO Center= 3.8D-15, 7.9D-15, 2.5D+00, r^2= 2.7D-01 + MO Center= -2.0D-14, 1.0D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.848978 1 Zn d 0 19 0.302270 1 Zn d 0 Vector 20 Occ=1.000000D+00 E=-1.071601D+00 - MO Center= 9.2D-15, 3.8D-15, 2.5D+00, r^2= 2.7D-01 + MO Center= 5.7D-14, -1.7D-13, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.661560 1 Zn d -1 15 -0.532098 1 Zn d 1 - 18 0.235533 1 Zn d -1 20 -0.189441 1 Zn d 1 + 13 0.834932 1 Zn d -1 18 0.297258 1 Zn d -1 + 15 0.153877 1 Zn d 1 Vector 21 Occ=1.000000D+00 E=-1.071601D+00 - MO Center= -1.9D-15, -5.8D-15, 2.5D+00, r^2= 2.7D-01 + MO Center= 4.0D-14, 1.0D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.661560 1 Zn d 1 13 0.532098 1 Zn d -1 - 20 0.235533 1 Zn d 1 18 0.189441 1 Zn d -1 + 15 0.834932 1 Zn d 1 20 0.297258 1 Zn d 1 + 13 -0.153877 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.071585D+00 - MO Center= -5.0D-15, 1.1D-14, 2.5D+00, r^2= 2.7D-01 + MO Center= 2.7D-14, 1.1D-13, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.848729 1 Zn d -2 17 0.302144 1 Zn d -2 + 16 0.806250 1 Zn d 2 21 0.287022 1 Zn d 2 + 12 -0.266031 1 Zn d -2 Vector 23 Occ=1.000000D+00 E=-1.071585D+00 - MO Center= -6.4D-16, 7.0D-16, 2.5D+00, r^2= 2.7D-01 + MO Center= -1.2D-13, 3.1D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.848729 1 Zn d 2 21 0.302144 1 Zn d 2 + 12 0.806250 1 Zn d -2 17 0.287022 1 Zn d -2 + 16 0.266031 1 Zn d 2 - Vector 24 Occ=1.000000D+00 E=-9.163250D-01 - MO Center= 5.3D-14, -1.3D-14, -2.5D+00, r^2= 2.7D-01 + Vector 24 Occ=1.000000D+00 E=-9.163251D-01 + MO Center= -2.4D-17, -6.2D-17, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.845594 2 Zn d 0 40 0.307534 2 Zn d 0 - Vector 25 Occ=1.000000D+00 E=-9.162658D-01 - MO Center= -6.1D-15, -1.4D-14, -2.5D+00, r^2= 2.7D-01 + Vector 25 Occ=1.000000D+00 E=-9.162659D-01 + MO Center= 4.1D-15, -2.3D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.732086 2 Zn d -1 36 -0.423325 2 Zn d 1 - 39 0.266155 2 Zn d -1 41 -0.153903 2 Zn d 1 + 36 0.740547 2 Zn d 1 34 -0.408343 2 Zn d -1 + 41 0.269231 2 Zn d 1 - Vector 26 Occ=1.000000D+00 E=-9.162658D-01 - MO Center= -5.5D-14, 5.5D-14, -2.5D+00, r^2= 2.7D-01 + Vector 26 Occ=1.000000D+00 E=-9.162659D-01 + MO Center= -6.8D-16, -1.9D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.732086 2 Zn d 1 34 0.423325 2 Zn d -1 - 41 0.266155 2 Zn d 1 39 0.153903 2 Zn d -1 + 34 0.740547 2 Zn d -1 36 0.408343 2 Zn d 1 + 39 0.269231 2 Zn d -1 - Vector 27 Occ=1.000000D+00 E=-9.160609D-01 - MO Center= -1.2D-14, -1.0D-14, -2.5D+00, r^2= 2.7D-01 + Vector 27 Occ=1.000000D+00 E=-9.160610D-01 + MO Center= -2.7D-15, 4.2D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.806563 2 Zn d 2 42 0.292984 2 Zn d 2 - 33 0.254637 2 Zn d -2 + 37 0.844092 2 Zn d 2 42 0.306616 2 Zn d 2 - Vector 28 Occ=1.000000D+00 E=-9.160609D-01 - MO Center= 1.5D-14, -1.1D-14, -2.5D+00, r^2= 2.7D-01 + Vector 28 Occ=1.000000D+00 E=-9.160610D-01 + MO Center= -5.6D-16, 1.6D-16, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.806563 2 Zn d -2 38 0.292984 2 Zn d -2 - 37 -0.254637 2 Zn d 2 + 33 0.844092 2 Zn d -2 38 0.306616 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.905060D-01 - MO Center= -6.4D-16, -1.0D-16, -1.6D+00, r^2= 6.4D+00 + MO Center= -1.7D-15, -4.8D-15, -1.6D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.609865 2 Zn s 26 0.377097 2 Zn s @@ -10311,80 +10188,78 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.204459 1 Zn s Vector 30 Occ=0.000000D+00 E=-2.670299D-01 - MO Center= -5.2D-14, -6.9D-14, 1.6D+00, r^2= 6.9D+00 + MO Center= 1.8D-14, -3.6D-14, 1.6D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.580863 1 Zn s 5 0.435060 1 Zn s + 4 0.580863 1 Zn s 5 0.435059 1 Zn s 3 -0.336975 1 Zn s 25 -0.302145 2 Zn s - 26 -0.198023 2 Zn s 24 0.167204 2 Zn s + 26 -0.198024 2 Zn s 24 0.167204 2 Zn s - Vector 31 Occ=0.000000D+00 E= 1.169983D-02 - MO Center= -3.4D-14, 2.9D-14, 2.3D+00, r^2= 8.1D+00 + Vector 31 Occ=0.000000D+00 E= 1.169986D-02 + MO Center= -1.8D-14, -2.2D-14, 2.3D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.797649 1 Zn s 5 -1.707874 1 Zn s - 3 -0.393070 1 Zn s 25 0.357181 2 Zn s + 4 1.797648 1 Zn s 5 -1.707874 1 Zn s + 3 -0.393070 1 Zn s 25 0.357182 2 Zn s 26 -0.206211 2 Zn s - Vector 32 Occ=0.000000D+00 E= 7.227834D-02 - MO Center= 6.3D-15, 2.0D-14, -2.3D+00, r^2= 1.0D+01 + Vector 32 Occ=0.000000D+00 E= 7.227831D-02 + MO Center= 2.6D-15, -1.2D-14, -2.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.820350 2 Zn s 25 -1.812108 2 Zn s - 5 -0.624372 1 Zn s 4 0.501201 1 Zn s - 24 0.379454 2 Zn s + 25 1.812108 2 Zn s 26 -1.820350 2 Zn s + 5 0.624373 1 Zn s 4 -0.501201 1 Zn s + 24 -0.379454 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.376602D+00 - MO Center= 3.0D-15, -1.8D-14, 2.5D+00, r^2= 8.8D-01 + MO Center= 2.1D-16, 7.4D-15, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.016807 1 Zn d -1 13 -0.649526 1 Zn d -1 - 20 0.171518 1 Zn d 1 + 18 1.030917 1 Zn d -1 13 -0.658540 1 Zn d -1 Vector 34 Occ=0.000000D+00 E= 1.376602D+00 - MO Center= -1.9D-14, -3.1D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= 9.3D-15, -2.1D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.016807 1 Zn d 1 15 -0.649526 1 Zn d 1 - 18 -0.171518 1 Zn d -1 + 20 1.030917 1 Zn d 1 15 -0.658540 1 Zn d 1 Vector 35 Occ=0.000000D+00 E= 1.376746D+00 - MO Center= 5.5D-16, -7.7D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= -5.1D-16, 9.4D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031173 1 Zn d -2 12 -0.658682 1 Zn d -2 + 17 1.029424 1 Zn d -2 12 -0.657565 1 Zn d -2 Vector 36 Occ=0.000000D+00 E= 1.376746D+00 - MO Center= 3.7D-16, -1.1D-16, 2.5D+00, r^2= 8.8D-01 + MO Center= -2.0D-16, -1.0D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031173 1 Zn d 2 16 -0.658682 1 Zn d 2 + 21 1.029424 1 Zn d 2 16 -0.657565 1 Zn d 2 Vector 37 Occ=0.000000D+00 E= 1.376890D+00 - MO Center= -2.6D-15, -2.2D-14, 2.5D+00, r^2= 8.9D-01 + MO Center= 1.2D-14, 2.6D-15, 2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031263 1 Zn d 0 14 -0.658683 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.511206D+00 - MO Center= 2.7D-15, -9.9D-15, -2.5D+00, r^2= 8.9D-01 + MO Center= 5.2D-16, -6.6D-17, -2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029708 2 Zn d 0 35 -0.663021 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.511282D+00 - MO Center= -4.4D-15, 1.1D-15, -2.5D+00, r^2= 8.8D-01 + MO Center= -1.2D-16, 1.1D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.000290 2 Zn d 1 36 -0.644070 2 Zn d 1 - 39 0.244076 2 Zn d -1 34 -0.157156 2 Zn d -1 + 41 0.781042 2 Zn d 1 39 0.670915 2 Zn d -1 + 36 -0.502900 2 Zn d 1 34 -0.431991 2 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.511282D+00 - MO Center= 2.0D-15, 8.2D-15, -2.5D+00, r^2= 8.8D-01 + MO Center= 5.1D-17, 5.9D-17, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.000290 2 Zn d -1 34 -0.644070 2 Zn d -1 - 41 -0.244076 2 Zn d 1 36 0.157156 2 Zn d 1 + 39 0.781042 2 Zn d -1 41 -0.670915 2 Zn d 1 + 34 -0.502900 2 Zn d -1 36 0.431991 2 Zn d 1 center of mass @@ -10406,7 +10281,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 1.999859 1 Zn s 3 1.996461 1 Zn s 4 0.975894 1 Zn s - 5 0.209677 1 Zn s + 5 0.209678 1 Zn s 6 2.000000 1 Zn px 7 2.000000 1 Zn py 8 2.000000 1 Zn pz @@ -10458,7 +10333,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 0.999991 1 Zn s 2 0.999966 1 Zn s 3 0.999375 1 Zn s - 4 0.884962 1 Zn s + 4 0.884961 1 Zn s 5 0.116949 1 Zn s 6 1.000000 1 Zn px 7 1.000000 1 Zn py @@ -10568,7 +10443,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.024220 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py 11 -0.000001 1 Zn pz @@ -10589,10 +10464,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.039927 2 Zn s 27 0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.001635 2 Zn d -2 34 -0.001640 2 Zn d -1 35 -0.001640 2 Zn d 0 @@ -10606,8 +10481,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.82 0.00 0.00 0.00 0.79 0.02 0.00 0.00 -0.03 0.03 - 2 Zn 30 0.18 0.00 0.00 0.00 0.22 -0.04 0.00 0.00 -0.01 0.01 + 1 Zn 30 0.82 0.00 0.00 0.00 0.79 0.02 -0.00 -0.00 -0.03 0.03 + 2 Zn 30 0.18 0.00 0.00 0.00 0.22 -0.04 -0.00 -0.00 -0.01 0.01 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -10617,21 +10492,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 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 3.019043 -0.006563 3.025606 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 3.019039 -0.006563 3.025602 0.000000 2 2 0 0 -19.219868 -10.731638 -8.488230 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 -19.219868 -10.731638 -8.488230 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 4.033878 -680.292223 -654.823016 1339.149117 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 4.033879 -680.292223 -654.823015 1339.149117 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.4s wall: 0.5s + Task times cpu: 1.7s wall: 1.7s NWChem Input Module @@ -10644,43 +10519,39 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3650.0984080213 - Electronic energy of products H(PP) -3650.0984080213 + Electronic energy of reactants H(RR) -3650.0984080196 + Electronic energy of products H(PP) -3650.0984080196 - Reactants/Products overlap S(RP) : 7.57D-01 + Reactants/Products overlap S(RP) : -7.57D-01 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) -3896.3345532712 + One-electron contribution H1(RP) 3896.3378234668 Beginning calculation of 2e contribution Two-electron integral screening (tol2e) : 7.57D-08 - Two-electron contribution H2(RP) 1132.1036192648 - Total interaction energy H(RP) -2764.2309340064 + Two-electron contribution H2(RP) -1132.1045696191 + Total interaction energy H(RP) 2764.2332538477 - Electron Transfer Coupling Energy |V(RP)| 0.0065806839 + Electron Transfer Coupling Energy |V(RP)| 0.0065806863 1444.293 cm-1 0.179070 eV 4.129 kcal/mol - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 5489 5489 5.66e+04 1.60e+04 1.50e+04 875 0 688 -number of processes/call 1.32e+00 1.58e+00 1.32e+00 1.93e+00 0.00e+00 -bytes total: 6.06e+07 1.80e+07 9.36e+06 3.44e+05 0.00e+00 5.50e+03 -bytes remote: 2.57e+07 7.67e+06 6.79e+06 -4.18e+05 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 102016 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -10691,16 +10562,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 17 15 current total bytes 0 0 - maximum total bytes 2640576 22509872 - maximum total K-bytes 2641 22510 - maximum total M-bytes 3 23 - - - NWChem Input Module - ------------------- - - - + maximum total bytes 8407680 22510072 + maximum total K-bytes 8408 22511 + maximum total M-bytes 9 23 CITATION @@ -10708,28 +10572,52 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - 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, 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. - - Total times cpu: 7.8s wall: 8.9s + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 15.2s wall: 15.2s