From 7730a9fc84c498564b708d25ade50caf62e80df4 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 2 Jan 2026 16:38:59 -0800 Subject: [PATCH] update including zn bare ecps [ci skip] --- .../dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw | 42 +- .../dft_hyperf_zno6bq/dft_hyperf_zno6bq.out | 9592 +++++++++-------- 2 files changed, 4917 insertions(+), 4717 deletions(-) diff --git a/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw b/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw index 812b095003..557f2b1359 100644 --- a/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw +++ b/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw @@ -2,7 +2,7 @@ echo start dft_zorahyperf_zno6bq title dft_zorahyperf_zno6bq - +charge -10 geometry #symmetry c4 zn 0. 0. 0. @@ -11,17 +11,34 @@ O1 -2. 0. 0 O 0. 2. 0. O1 0. -2. 0. O 0. 0. 2.1 -O1 0. 0. -2.1 -bqZn 4. 0. 0. charge 1d-20 -bqZn -4. 0. 0. charge 1d-20 -bqZn 0. 4. 0. charge 1d-20 -bqZn 0. -4. 0. charge 1d-20 -bqZn 0. 0. -4.2 charge 1d-20 -bqZn 0. 0. 4.2 charge 1d-20 +O1 0. 0. -2.1 +bq_zn 4. 0. 0. charge 1d-20 +bq_zn -4. 0. 0. charge 1d-20 +bq_zn 0. 4. 0. charge 1d-20 +bq_zn 0. -4. 0. charge 1d-20 +bq_zn 0. 0. -4.2 charge 1d-20 +bq_zn 0. 0. 4.2 charge 1d-20 end -BASIS "ao basis" spherical -* library def2-svp +basis bse spherical +zn library stuttgart_rsc_1997 +O library def2-svp +end + +ecp bse +zn library stuttgart_rsc_1997 +bq_zn nelec 10 +bq_zn ul +2 1.000000000 0.000000000 +bq_zn S +2 34.150000000 399.987282000 +2 14.590000000 85.485655000 +bq_zn P +2 39.780000000 277.148960000 +2 14.950000000 69.052205000 +bq_zn D +2 43.800000000 -34.149349000 +2 14.980000000 -3.291831000 end @@ -29,11 +46,10 @@ dft direct mult 3 xc pbe0 - grid xfine - tolerances acccoul 13 + grid fine convergence energy 1d-8 lshift 0. maxiter 99 - end +end task dft set dft:no_prune t relativistic diff --git a/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.out b/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.out index ecfb148180..4b1ada1cd6 100644 --- a/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.out +++ b/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.out @@ -1,5 +1,5 @@ - argument 1 = /Users/edo/nwchem/nwchem-libstdcpp-error/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw - + argument 1 = dft_hyperf_zno6bq.nw + ============================== echo of input deck ============================== @@ -7,7 +7,7 @@ echo start dft_zorahyperf_zno6bq title dft_zorahyperf_zno6bq - +charge -10 geometry #symmetry c4 zn 0. 0. 0. @@ -17,16 +17,33 @@ O 0. 2. 0. O1 0. -2. 0. O 0. 0. 2.1 O1 0. 0. -2.1 -bqZn 4. 0. 0. charge 1d-20 -bqZn -4. 0. 0. charge 1d-20 -bqZn 0. 4. 0. charge 1d-20 -bqZn 0. -4. 0. charge 1d-20 -bqZn 0. 0. -4.2 charge 1d-20 -bqZn 0. 0. 4.2 charge 1d-20 +bq_zn 4. 0. 0. charge 1d-20 +bq_zn -4. 0. 0. charge 1d-20 +bq_zn 0. 4. 0. charge 1d-20 +bq_zn 0. -4. 0. charge 1d-20 +bq_zn 0. 0. -4.2 charge 1d-20 +bq_zn 0. 0. 4.2 charge 1d-20 end -BASIS "ao basis" spherical -* library def2-svp +basis bse spherical +zn library stuttgart_rsc_1997 +O library def2-svp +end + +ecp bse +zn library stuttgart_rsc_1997 +bq_zn nelec 10 +bq_zn ul +2 1.000000000 0.000000000 +bq_zn S +2 34.150000000 399.987282000 +2 14.590000000 85.485655000 +bq_zn P +2 39.780000000 277.148960000 +2 14.950000000 69.052205000 +bq_zn D +2 43.800000000 -34.149349000 +2 14.980000000 -3.291831000 end @@ -34,11 +51,10 @@ dft direct mult 3 xc pbe0 - grid xfine - tolerances acccoul 13 + grid fine convergence energy 1d-8 lshift 0. maxiter 99 - end +end task dft set dft:no_prune t relativistic @@ -58,26 +74,26 @@ task dft property - - + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -93,21 +109,21 @@ task dft property Job information --------------- - hostname = WF11681 - program = /Users/edo/nwchem/nwchem-libstdcpp-error/bin/MACX64/nwchem - date = Fri Dec 19 17:18:48 2025 + hostname = s1.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Fri Jan 2 16:30:51 2026 - compiled = Fri_Dec_19_16:58:04_2025 - source = /Users/edo/nwchem/nwchem-libstdcpp-error + compiled = Sat_Dec_27_08:50:25_2025 + source = /nwchem nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1752-gd70f7689aa + nwchem revision = v7.2.0-beta1-1766-g4550398086 ga revision = 5.9.2 use scalapack = T - input = /Users/edo/nwchem/nwchem-libstdcpp-error/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw + input = dft_hyperf_zno6bq.nw prefix = dft_zorahyperf_zno6bq. data base = ./dft_zorahyperf_zno6bq.db status = startup - nproc = 5 + nproc = 35 time left = -1s @@ -115,27 +131,27 @@ task dft property Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 142686106 doubles = 1088.6 Mbytes + stack = 142686107 doubles = 1088.6 Mbytes + global = 81534919 doubles = 622.1 Mbytes (distinct from heap & stack) + total = 366907132 doubles = 2799.3 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . - 0 scratch = . - - - - + 0 scratch = /big_scratch + + + + NWChem Input Module ------------------- - - + + dft_zorahyperf_zno6bq --------------------- @@ -148,15 +164,15 @@ task dft property auto-z ------ Looking for out-of-plane bends - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 zn 30.0000 0.00000000 0.00000000 0.00000000 @@ -166,20 +182,20 @@ task dft property 5 O1 8.0000 0.00000000 0.00000000 2.00000000 6 O 8.0000 0.00000000 2.10000000 0.00000000 7 O1 8.0000 0.00000000 -2.10000000 0.00000000 - 8 bqZn 0.0000 4.00000000 0.00000000 0.00000000 - 9 bqZn 0.0000 -4.00000000 0.00000000 0.00000000 - 10 bqZn 0.0000 0.00000000 0.00000000 -4.00000000 - 11 bqZn 0.0000 0.00000000 0.00000000 4.00000000 - 12 bqZn 0.0000 0.00000000 -4.20000000 0.00000000 - 13 bqZn 0.0000 0.00000000 4.20000000 0.00000000 - + 8 bq_zn 0.0000 4.00000000 0.00000000 0.00000000 + 9 bq_zn 0.0000 -4.00000000 0.00000000 0.00000000 + 10 bq_zn 0.0000 0.00000000 0.00000000 -4.00000000 + 11 bq_zn 0.0000 0.00000000 0.00000000 4.00000000 + 12 bq_zn 0.0000 0.00000000 -4.20000000 0.00000000 + 13 bq_zn 0.0000 0.00000000 4.20000000 0.00000000 + Atomic Mass ----------- - + zn 63.929100 O 15.994910 O1 15.994910 - + Effective nuclear repulsion energy (a.u.) 541.2800173786 @@ -188,14 +204,14 @@ task dft property X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 2.00000 @@ -270,8 +286,8 @@ task dft property 70 Torsion 1 7 3 9 180.00000 71 Torsion 1 7 4 10 180.00000 72 Torsion 1 7 5 11 180.00000 - - + + XYZ format geometry ------------------- 13 @@ -283,13 +299,13 @@ task dft property O1 0.00000000 0.00000000 2.00000000 O 0.00000000 2.10000000 0.00000000 O1 0.00000000 -2.10000000 0.00000000 - bqZn 4.00000000 0.00000000 0.00000000 - bqZn -4.00000000 0.00000000 0.00000000 - bqZn 0.00000000 0.00000000 -4.00000000 - bqZn 0.00000000 0.00000000 4.00000000 - bqZn 0.00000000 -4.20000000 0.00000000 - bqZn 0.00000000 4.20000000 0.00000000 - + bq_zn 4.00000000 0.00000000 0.00000000 + bq_zn -4.00000000 0.00000000 0.00000000 + bq_zn 0.00000000 0.00000000 -4.00000000 + bq_zn 0.00000000 0.00000000 4.00000000 + bq_zn 0.00000000 -4.20000000 0.00000000 + bq_zn 0.00000000 4.20000000 0.00000000 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -299,12 +315,12 @@ task dft property 3 O1 | 1 zn | 3.77945 | 2.00000 4 O | 1 zn | 3.77945 | 2.00000 5 O1 | 1 zn | 3.77945 | 2.00000 - 8 bqZn | 2 O | 3.77945 | 2.00000 - 9 bqZn | 3 O1 | 3.77945 | 2.00000 - 10 bqZn | 4 O | 3.77945 | 2.00000 - 11 bqZn | 5 O1 | 3.77945 | 2.00000 - 12 bqZn | 7 O1 | 3.96842 | 2.10000 - 13 bqZn | 6 O | 3.96842 | 2.10000 + 8 bq_zn | 2 O | 3.77945 | 2.00000 + 9 bq_zn | 3 O1 | 3.77945 | 2.00000 + 10 bq_zn | 4 O | 3.77945 | 2.00000 + 11 bq_zn | 5 O1 | 3.77945 | 2.00000 + 12 bq_zn | 7 O1 | 3.96842 | 2.10000 + 13 bq_zn | 6 O | 3.96842 | 2.10000 ------------------------------------------------------------------------------ number of included internuclear distances: 10 ============================================================================== @@ -322,79 +338,61 @@ task dft property 3 O1 | 1 zn | 4 O | 90.00 3 O1 | 1 zn | 5 O1 | 90.00 4 O | 1 zn | 5 O1 | 180.00 - 1 zn | 2 O | 8 bqZn | 180.00 - 1 zn | 3 O1 | 9 bqZn | 180.00 - 1 zn | 4 O | 10 bqZn | 180.00 - 1 zn | 5 O1 | 11 bqZn | 180.00 + 1 zn | 2 O | 8 bq_zn | 180.00 + 1 zn | 3 O1 | 9 bq_zn | 180.00 + 1 zn | 4 O | 10 bq_zn | 180.00 + 1 zn | 5 O1 | 11 bq_zn | 180.00 ------------------------------------------------------------------------------ number of included internuclear angles: 10 ============================================================================== - - - Summary of "ao basis" -> "" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - * def2-svp on all atoms - - - - NWChem DFT Module - ----------------- - - - dft_zorahyperf_zno6bq - - - Basis "ao basis" -> "ao basis" (spherical) + library name resolved from: environment + library file name is: + + new library /opt/nwchem/share///libraries.bse/ + Basis "ao basis" -> "" (spherical) ----- zn (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 P 1.62455000E-01 1.000000 - - 9 D 5.60889392E+01 0.029589 - 9 D 1.57519089E+01 0.158726 - 9 D 5.31158124E+00 0.379762 - 9 D 1.77379049E+00 0.468990 - - 10 D 5.19755837E-01 1.000000 - - 11 F 2.61400000E+00 1.000000 - + 1 S 3.03241270E+01 0.219143 + 1 S 1.63166820E+01 -0.232556 + 1 S 1.14081480E+01 -0.954685 + + 2 S 2.56949200E+00 1.000000 + + 3 S 1.06259500E+00 1.000000 + + 4 S 1.51553000E-01 1.000000 + + 5 S 5.27470000E-02 1.000000 + + 6 S 1.00000000E-02 1.000000 + + 7 P 1.11824980E+02 0.023277 + 7 P 1.91319100E+01 -1.009539 + + 8 P 5.46883800E+00 0.320151 + 8 P 2.50567500E+00 0.718085 + + 9 P 9.41868000E-01 1.000000 + + 10 P 1.71131000E-01 1.000000 + + 11 P 4.99860000E-02 1.000000 + + 12 D 4.46456290E+01 0.047249 + 12 D 1.34383770E+01 0.218926 + 12 D 4.68200000E+00 0.452512 + 12 D 1.60321100E+00 0.518576 + + 13 D 4.82766000E-01 1.000000 + + 14 D 1.10000000E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients @@ -404,86 +402,120 @@ task dft property 1 S 7.73631352E+01 -0.178539 1 S 2.14796449E+01 -0.464277 1 S 6.65894331E+00 -0.443097 - + 2 S 8.09759757E-01 1.000000 - + 3 S 2.55307722E-01 1.000000 - + 4 P 1.77215043E+01 0.043395 4 P 3.86355054E+00 0.230941 4 P 1.04809209E+00 0.513753 - + 5 P 2.76415444E-01 1.000000 - + 6 D 1.20000000E+00 1.000000 + - O1 (Oxygen) - ----------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 2.26617678E+03 -0.005343 - 1 S 3.40870102E+02 -0.039890 - 1 S 7.73631352E+01 -0.178539 - 1 S 2.14796449E+01 -0.464277 - 1 S 6.65894331E+00 -0.443097 - 2 S 8.09759757E-01 1.000000 + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + zn stuttgart rsc 1997 14 36 6s5p3d + O def2-svp 6 14 3s2p1d - 3 S 2.55307722E-01 1.000000 - 4 P 1.77215043E+01 0.043395 - 4 P 3.86355054E+00 0.230941 - 4 P 1.04809209E+00 0.513753 + library name resolved from: environment + library file name is: + + new library /opt/nwchem/share///libraries.bse/ - 5 P 2.76415444E-01 1.000000 - - 6 D 1.20000000E+00 1.000000 + **** WARNING Zero Coefficient **** on atom " zn" + angular momentum value:-1 standard basis set name: "stuttgart rsc 1997" + input line that generated warning: + 856: 2 1.000000000 0.000000000 + + Local ECP potential is zero and ignored + + **** WARNING Zero Coefficient **** on atom " bq_zn" + angular momentum value:-1 standard basis set name: "user specified" + input line that generated warning: + 32: 2 1.000000000 0.000000000 + + Local ECP potential is zero and ignored + + ECP "ecp basis" -> "" (cartesian) + ----- + zn (Zinc) Replaces 10 electrons + ---------------------------------- + Channel R-exponent Exponent Coefficients + ------------ --------------------------------------------------------- + 1 U-s Both 2.00 34.150000 399.987282 + 1 U-s Both 2.00 14.590000 85.485655 + + 2 U-p Both 2.00 39.780000 277.148960 + 2 U-p Both 2.00 14.950000 69.052205 + + 3 U-d Both 2.00 43.800000 -34.149349 + 3 U-d Both 2.00 14.980000 -3.291831 + + bq_zn + ----- + Channel R-exponent Exponent Coefficients + ------------ --------------------------------------------------------- + 1 U-s Both 2.00 34.150000 399.987282 + 1 U-s Both 2.00 14.590000 85.485655 + + 2 U-p Both 2.00 39.780000 277.148960 + 2 U-p Both 2.00 14.950000 69.052205 + + 3 U-d Both 2.00 43.800000 -34.149349 + 3 U-d Both 2.00 14.980000 -3.291831 + + + NWChem DFT Module + ----------------- + + + dft_zorahyperf_zno6bq + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - zn def2-svp 11 31 5s3p2d1f + zn stuttgart rsc 1997 14 36 6s5p3d O def2-svp 6 14 3s2p1d - O1 def2-svp 6 14 3s2p1d - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - zn def2-svp 11 31 5s3p2d1f - O def2-svp 6 14 3s2p1d - O1 def2-svp 6 14 3s2p1d Caching 1-el integrals + itol2e modified to match energy + convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 13 - No. of electrons : 78 - Alpha electrons : 40 - Beta electrons : 38 - Charge : 0 + No. of electrons : 18 + Alpha electrons : 10 + Beta electrons : 8 + Charge : -10 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 99 This is a Direct SCF calculation. - AO basis - number of functions: 115 - number of shells: 47 + AO basis - number of functions: 120 + number of shells: 50 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PBE0 Method XC Functional @@ -491,22 +523,22 @@ task dft property PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- - Grid used for XC integration: xfine + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - zn 1.35 160 8.0 1454 - O 0.60 100 10.0 1454 - O1 0.60 100 10.0 1454 - bqZn 0.00 0 0.0 0 + zn 1.35 140 16.0 974 + O 0.60 70 10.0 590 + O1 0.60 70 10.0 590 + bq_zn 0.00 0 0.0 0 Grid pruning is: on - Number of quadrature shells: 760 + Number of quadrature shells: 560 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -521,2329 +553,2379 @@ task dft property dE on: start ASAP start dE off: 2 iters 99 iters 99 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-13 - + Schwarz screening/accCoul: 1.00D-09 + Superposition of Atomic Density Guess ------------------------------------- + + Sum of atomic energies: -693.02059545 - Sum of atomic energies: -2225.70840314 - + Renormalizing density from 68.00 to 18 + Non-variational initial energy ------------------------------ - Total energy = -2223.798651 - 1-e energy = -4184.444935 - 2-e energy = 1419.366266 - HOMO = -0.377778 - LUMO = -0.366123 + Total energy = -423.552135 + 1-e energy = -347.455156 + 2-e energy = 53.990162 + HOMO = -20.650717 + LUMO = -20.644858 + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 - Local filesystem for scratch_dir - - Grid_pts file = ./dft_zorahyperf_zno6bq.gridpts.0 + Grid_pts file = /big_scratch/dft_zorahyperf_zno6bq.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 81 Max. recs in file = 413447 + Max. records in memory = 7 Max. recs in file = 28950016 - Grid integrated density: 77.999999156900 - Requested integration accuracy: 0.10E-07 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.19 25191788 - Stack Space remaining (MW): 26.21 26212956 + Heap Space remaining (MW): 85.61 85609410 + Stack Space remaining (MW): 142.68 142684636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2228.1194613095 -2.77D+03 1.37D-02 2.45D-01 1.2 - 1.52D-02 2.12D-01 - d= 0,ls=0.0,diis 2 -2223.1192717591 5.00D+00 1.63D-02 6.82D+00 2.1 - 1.73D-02 7.88D+00 - d= 0,ls=0.0,diis 3 -2226.5671410178 -3.45D+00 1.12D-02 2.78D+00 3.0 - 1.08D-02 3.02D+00 - Grid integrated density: 77.999999212270 - Requested integration accuracy: 0.10E-07 - d= 0,ls=0.0,diis 4 -2227.2526084925 -6.85D-01 1.00D-02 1.70D+00 3.9 - 1.05D-02 2.05D+00 - d= 0,ls=0.0,diis 5 -2227.8961644605 -6.44D-01 9.42D-03 6.65D-01 4.8 - 2.55D-03 6.65D-01 - d= 0,ls=0.0,diis 6 -2228.2536527233 -3.57D-01 2.08D-03 1.59D-01 5.7 - 2.46D-03 2.50D-01 - Resetting Diis - d= 0,ls=0.0,diis 7 -2228.2767408667 -2.31D-02 2.70D-04 1.80D-01 6.6 - 3.79D-04 2.86D-01 - d= 0,ls=0.0,diis 8 -2228.2866590000 -9.92D-03 1.46D-02 1.73D-01 7.9 - 1.43D-02 2.73D-01 - d= 0,ls=0.0,diis 9 -2222.1348213407 6.15D+00 1.42D-02 7.85D+00 9.2 - 1.26D-02 8.11D+00 - d= 0,ls=0.0,diis 10 -2228.4018548936 -6.27D+00 5.44D-03 2.53D-01 10.5 - 3.12D-03 1.49D-01 - d= 0,ls=0.0,diis 11 -2228.4912783358 -8.94D-02 1.25D-03 1.27D-01 11.8 - 1.39D-03 1.19D-01 - d= 0,ls=0.0,diis 12 -2228.5444393549 -5.32D-02 3.43D-03 2.62D-02 13.1 - 7.77D-04 1.78D-02 - d= 0,ls=0.0,diis 13 -2228.4672126044 7.72D-02 3.36D-03 1.65D-01 14.4 - 7.68D-04 1.52D-01 - d= 0,ls=0.0,diis 14 -2228.5580139654 -9.08D-02 6.28D-04 4.58D-03 15.7 - 1.09D-03 3.88D-03 - d= 0,ls=0.0,diis 15 -2228.5525547370 5.46D-03 3.53D-04 1.58D-02 17.0 - 1.29D-03 1.63D-02 - d= 0,ls=0.0,diis 16 -2228.5593340672 -6.78D-03 3.52D-04 3.34D-03 18.3 - 4.30D-04 3.79D-03 - d= 0,ls=0.0,diis 17 -2228.5611656519 -1.83D-03 3.13D-04 4.84D-04 19.6 - 1.76D-04 6.73D-04 - d= 0,ls=0.0,diis 18 -2228.5616633938 -4.98D-04 6.18D-04 5.76D-04 20.8 - 1.31D-04 5.56D-04 - d= 0,ls=0.0,diis 19 -2228.5626594263 -9.96D-04 9.74D-04 1.50D-03 22.1 - 1.47D-04 1.09D-03 - d= 0,ls=0.0,diis 20 -2228.5617720352 8.87D-04 2.35D-04 1.75D-04 23.4 - 1.80D-04 8.41D-05 - d= 0,ls=0.0,diis 21 -2228.5616454908 1.27D-04 2.14D-04 3.87D-04 24.7 - 1.58D-04 3.26D-04 - d= 0,ls=0.0,diis 22 -2228.5619057381 -2.60D-04 1.72D-04 1.12D-05 25.9 - 1.23D-04 1.77D-05 - d= 0,ls=0.0,diis 23 -2228.5620006776 -9.49D-05 4.76D-04 3.11D-05 27.2 - 2.59D-04 1.76D-05 - d= 0,ls=0.0,diis 24 -2228.5621684646 -1.68D-04 1.80D-04 5.96D-05 28.5 - 5.10D-05 5.15D-05 - d= 0,ls=0.0,diis 25 -2228.5622425226 -7.41D-05 1.90D-04 2.87D-05 29.8 - 4.01D-05 2.14D-05 - d= 0,ls=0.0,diis 26 -2228.5621774124 6.51D-05 1.26D-04 2.48D-05 31.1 - 1.02D-04 2.26D-05 - d= 0,ls=0.0,diis 27 -2228.5621692801 8.13D-06 1.47D-04 4.58D-05 32.4 - 7.46D-05 4.56D-05 - d= 0,ls=0.0,diis 28 -2228.5621816603 -1.24D-05 5.09D-05 3.62D-06 33.7 - 2.51D-05 5.31D-06 - d= 0,ls=0.0,diis 29 -2228.5621814520 2.08D-07 3.77D-05 3.99D-06 35.0 - 8.79D-06 4.17D-06 - d= 0,ls=0.0,diis 30 -2228.5621839946 -2.54D-06 1.19D-05 2.99D-06 36.3 - 9.48D-06 2.51D-06 - d= 0,ls=0.0,diis 31 -2228.5621840410 -4.64D-08 2.59D-05 1.77D-06 37.6 - 7.66D-06 1.42D-06 - d= 0,ls=0.0,diis 32 -2228.5621837585 2.82D-07 5.57D-06 8.78D-07 38.9 - 5.24D-06 8.15D-07 - d= 0,ls=0.0,diis 33 -2228.5621838505 -9.20D-08 2.49D-06 9.89D-07 40.2 - 2.58D-06 8.67D-07 - d= 0,ls=0.0,diis 34 -2228.5621839005 -5.00D-08 1.22D-05 1.04D-06 41.5 - 1.58D-05 9.12D-07 - d= 0,ls=0.0,diis 35 -2228.5621836540 2.47D-07 5.01D-06 7.12D-07 42.8 - 8.10D-06 6.24D-07 - d= 0,ls=0.0,diis 36 -2228.5621835758 7.81D-08 1.24D-05 6.00D-07 44.1 - 1.48D-05 5.25D-07 - d= 0,ls=0.0,diis 37 -2228.5621835637 1.21D-08 1.97D-05 3.75D-07 45.3 - 2.31D-05 3.28D-07 - d= 0,ls=0.0,diis 38 -2228.5621839698 -4.06D-07 1.68D-05 2.10D-07 46.6 - 5.59D-06 1.62D-07 - d= 0,ls=0.0,diis 39 -2228.5621837772 1.93D-07 1.82D-05 2.28D-07 47.9 - 1.85D-05 1.99D-07 - d= 0,ls=0.0,diis 40 -2228.5621841834 -4.06D-07 1.05D-05 6.32D-07 49.2 - 1.85D-05 5.22D-07 - d= 0,ls=0.0,diis 41 -2228.5621836977 4.86D-07 1.07D-05 6.98D-07 50.5 - 1.48D-05 5.59D-07 - d= 0,ls=0.0,diis 42 -2228.5621835653 1.32D-07 8.97D-06 8.46D-07 51.8 - 6.58D-06 7.39D-07 - d= 0,ls=0.0,diis 43 -2228.5621835989 -3.35D-08 8.29D-06 7.45D-07 53.1 - 3.61D-06 6.32D-07 - d= 0,ls=0.0,diis 44 -2228.5621835147 8.42D-08 1.18D-05 8.32D-07 54.4 - 1.64D-05 7.35D-07 - d= 0,ls=0.0,diis 45 -2228.5621836034 -8.87D-08 4.08D-06 3.55D-07 55.7 - 2.33D-06 2.95D-07 - d= 0,ls=0.0,diis 46 -2228.5621836564 -5.30D-08 4.31D-06 3.10D-07 57.0 - 4.31D-06 2.55D-07 - d= 0,ls=0.0,diis 47 -2228.5621836495 6.88D-09 9.88D-06 2.42D-07 58.3 - 9.50D-06 1.85D-07 + d= 0,ls=0.0,diis 1 -664.9509085255 -5.35D+02 2.02D-03 2.90D+00 1.0 + 2.22D-03 2.68D+00 + d= 0,ls=0.0,diis 2 -665.0844292185 -1.34D-01 4.98D-05 5.28D-04 1.2 + 4.86D-05 5.00D-04 + d= 0,ls=0.0,diis 3 -665.0844984074 -6.92D-05 4.31D-06 3.43D-06 1.5 + 5.57D-06 4.68D-06 + d= 0,ls=0.0,diis 4 -665.0844992949 -8.88D-07 2.89D-07 1.37D-08 1.7 + 3.48D-07 1.97D-08 + d= 0,ls=0.0,diis 5 -665.0844992981 -3.20D-09 2.38D-09 1.05D-12 2.0 + 1.90D-09 8.46D-13 - Total DFT energy = -2228.562183649485 - One electron energy = -4179.325267668013 - Coulomb energy = 1530.687910860543 - Exchange-Corr. energy = -121.204844220592 - Nuclear repulsion energy = 541.280017378578 + Total DFT energy = -665.084499298096 + One electron energy = -612.626964337784 + Coulomb energy = 112.586266148795 + Exchange-Corr. energy = -34.956660097618 + Nuclear repulsion energy = -130.087141011489 - Numeric. integr. density = 78.000000037938 - - Total iterative time = 58.1s + Numeric. integr. density = 18.000000108707 + Total iterative time = 1.2s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-3.477166D+02 - MO Center= 2.1D-10, 7.7D-11, -1.7D-11, r^2= 9.8D-04 + + Vector 1 Occ=1.000000D+00 E=-2.664165D+01 + MO Center= -8.4D-12, -1.1D-13, -9.1D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.995303 1 Zn s - - Vector 2 Occ=1.000000D+00 E=-4.246358D+01 - MO Center= 2.3D-07, 1.4D-07, -1.9D-08, r^2= 1.7D-02 + 65 0.702153 4 O s 79 0.702121 5 O s + + Vector 2 Occ=1.000000D+00 E=-2.664161D+01 + MO Center= -4.7D-14, -1.1D-13, 9.1D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.046103 1 Zn s 1 -0.341072 1 Zn s - - Vector 3 Occ=1.000000D+00 E=-3.741954D+01 - MO Center= 8.7D-09, -1.3D-07, -5.9D-10, r^2= 1.4D-02 + 65 0.702234 4 O s 79 -0.702266 5 O s + + Vector 3 Occ=1.000000D+00 E=-2.663709D+01 + MO Center= -3.6D-05, -1.1D-13, 2.1D-11, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.993257 1 Zn py - - Vector 4 Occ=1.000000D+00 E=-3.741806D+01 - MO Center= 7.9D-09, 4.5D-09, 1.8D-08, r^2= 1.4D-02 + 37 0.702131 2 O s 51 0.702144 3 O s + + Vector 4 Occ=1.000000D+00 E=-2.663704D+01 + MO Center= 3.6D-05, -1.1D-13, -1.1D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.993302 1 Zn pz - - Vector 5 Occ=1.000000D+00 E=-3.741744D+01 - MO Center= -2.1D-07, 4.3D-09, -4.9D-10, r^2= 1.4D-02 + 37 0.702257 2 O s 51 -0.702245 3 O s + + Vector 5 Occ=1.000000D+00 E=-2.649570D+01 + MO Center= -3.8D-14, -7.2D-05, -9.1D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.993280 1 Zn px - - Vector 6 Occ=1.000000D+00 E=-1.935583D+01 - MO Center= 2.0D+00, 6.6D-09, -2.1D-09, r^2= 1.5D-02 + 93 0.702171 6 O s 107 0.702195 7 O s + + Vector 6 Occ=1.000000D+00 E=-2.649564D+01 + MO Center= -3.8D-14, 7.2D-05, -9.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.989032 2 O s 33 -0.038620 2 O s - - Vector 7 Occ=1.000000D+00 E=-1.935508D+01 - MO Center= -2.0D+00, 6.8D-09, -1.7D-09, r^2= 1.5D-02 + 93 0.702308 6 O s 107 -0.702284 7 O s + + Vector 7 Occ=1.000000D+00 E=-2.132456D+01 + MO Center= -8.2D-10, -2.6D-09, -2.5D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.989033 3 O s 47 -0.038617 3 O s - - Vector 8 Occ=1.000000D+00 E=-1.933565D+01 - MO Center= -4.6D-07, 4.5D-08, -1.8D+00, r^2= 8.4D-01 + 2 1.236135 1 Zn s 1 0.480540 1 Zn s + 3 0.030638 1 Zn s 4 0.025072 1 Zn s + 26 -0.025125 1 Zn d 2 + + Vector 8 Occ=1.000000D+00 E=-1.941813D+01 + MO Center= -2.5D-10, -7.4D-10, 1.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.962339 4 O s 74 0.231659 5 O s - 61 -0.034823 4 O s - - Vector 9 Occ=1.000000D+00 E=-1.933564D+01 - MO Center= -1.7D-07, 1.8D-08, 1.8D+00, r^2= 8.4D-01 + 12 1.055881 1 Zn pz 9 0.100328 1 Zn pz + 18 0.029048 1 Zn pz 15 -0.027791 1 Zn pz + + Vector 9 Occ=1.000000D+00 E=-1.941249D+01 + MO Center= -2.5D-10, 1.7D-09, -7.3D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.962342 5 O s 60 -0.231671 4 O s - 75 -0.034846 5 O s - - Vector 10 Occ=1.000000D+00 E=-1.931473D+01 - MO Center= -4.8D-08, 2.0D+00, 7.2D-10, r^2= 3.7D-01 + 11 1.056342 1 Zn py 8 0.100348 1 Zn py + 14 -0.028493 1 Zn py 17 0.027734 1 Zn py + + Vector 10 Occ=1.000000D+00 E=-1.921079D+01 + MO Center= 4.5D-10, -7.8D-10, -7.7D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.978766 6 O s 102 0.142689 7 O s - 89 -0.037596 6 O s - - Vector 11 Occ=1.000000D+00 E=-1.931466D+01 - MO Center= -2.3D-08, -2.0D+00, -2.3D-10, r^2= 3.7D-01 + 10 1.051762 1 Zn px 7 0.099812 1 Zn px + 16 0.027590 1 Zn px + + Vector 11 Occ=0.000000D+00 E=-1.607358D+01 + MO Center= 2.7D-13, 6.9D-10, 7.2D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.978773 7 O s 88 -0.142727 6 O s - 103 -0.037569 7 O s - - Vector 12 Occ=1.000000D+00 E=-4.983731D+00 - MO Center= 8.1D-06, 2.9D-06, -2.8D-07, r^2= 1.5D-01 + 24 0.922071 1 Zn d 0 26 0.496134 1 Zn d 2 + 29 -0.146312 1 Zn d 0 31 -0.074869 1 Zn d 2 + 67 0.045383 4 O s 81 0.045383 5 O s + 73 0.033309 4 O pz 87 -0.033309 5 O pz + 95 -0.028157 6 O s 109 -0.028157 7 O s + + Vector 12 Occ=0.000000D+00 E=-1.604894D+01 + MO Center= -4.0D-14, 7.5D-10, 7.4D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.088628 1 Zn s 2 -0.477564 1 Zn s - 1 0.129232 1 Zn s - - Vector 13 Occ=1.000000D+00 E=-3.362492D+00 - MO Center= 3.1D-06, -1.1D-06, -9.6D-08, r^2= 1.7D-01 + 23 1.040141 1 Zn d -1 28 -0.134569 1 Zn d -1 + 33 0.041733 1 Zn d -1 + + Vector 13 Occ=0.000000D+00 E=-1.592437D+01 + MO Center= 2.6D-10, 3.9D-15, 7.9D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.074815 1 Zn py 7 -0.409751 1 Zn py - - Vector 14 Occ=1.000000D+00 E=-3.358921D+00 - MO Center= -2.8D-06, 9.0D-07, -6.6D-08, r^2= 1.7D-01 + 25 1.039612 1 Zn d 1 30 -0.132237 1 Zn d 1 + 35 0.038723 1 Zn d 1 + + Vector 14 Occ=0.000000D+00 E=-1.591977D+01 + MO Center= 2.5D-10, 8.0D-10, 1.4D-14, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.074612 1 Zn px 6 -0.409638 1 Zn px - - Vector 15 Occ=1.000000D+00 E=-3.357380D+00 - MO Center= 3.3D-06, 9.4D-07, 1.3D-07, r^2= 1.7D-01 + 22 1.039713 1 Zn d -2 27 -0.132853 1 Zn d -2 + 32 0.041193 1 Zn d -2 + + Vector 15 Occ=0.000000D+00 E=-1.590274D+01 + MO Center= 3.8D-10, 2.1D-10, 1.6D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.074382 1 Zn pz 8 -0.409517 1 Zn pz - - Vector 16 Occ=1.000000D+00 E=-1.042533D+00 - MO Center= 2.0D-01, 1.8D-04, 2.2D-06, r^2= 4.1D+00 + 26 0.921096 1 Zn d 2 24 -0.497210 1 Zn d 0 + 31 -0.143557 1 Zn d 2 29 0.081297 1 Zn d 0 + 39 0.050586 2 O s 53 0.050586 3 O s + 43 -0.036605 2 O px 57 0.036605 3 O px + + Vector 16 Occ=0.000000D+00 E=-1.058568D+01 + MO Center= -2.5D-09, -6.9D-09, -7.1D-09, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.470585 2 O s 47 0.420397 3 O s - 34 0.302805 2 O s 48 0.270526 3 O s - 32 0.226274 2 O s 46 0.202146 3 O s - 4 0.082011 1 Zn s 89 0.079881 6 O s - 103 0.079661 7 O s 3 -0.061893 1 Zn s - - Vector 17 Occ=1.000000D+00 E=-1.035752D+00 - MO Center= -2.0D-01, 3.5D-06, 1.8D-06, r^2= 4.2D+00 + 2 2.131130 1 Zn s 3 -1.888085 1 Zn s + 1 0.421667 1 Zn s 4 -0.368706 1 Zn s + 67 0.057488 4 O s 81 0.057488 5 O s + 39 0.053473 2 O s 53 0.053473 3 O s + 95 0.041420 6 O s 109 0.041420 7 O s + + Vector 17 Occ=0.000000D+00 E=-9.915641D+00 + MO Center= -2.0D-10, -6.2D-10, 6.2D-09, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.484845 3 O s 33 -0.436924 2 O s - 48 0.312975 3 O s 34 -0.282052 2 O s - 46 0.233319 3 O s 32 -0.210253 2 O s - 9 0.044473 1 Zn px 12 -0.043367 1 Zn px - 49 0.031347 3 O px 35 0.027716 2 O px - - Vector 18 Occ=1.000000D+00 E=-9.956744D-01 - MO Center= -1.4D-03, 1.2D-01, 1.1D-06, r^2= 4.6D+00 + 15 1.338735 1 Zn pz 12 -0.944174 1 Zn pz + 9 -0.062193 1 Zn pz 18 0.050047 1 Zn pz + + Vector 18 Occ=0.000000D+00 E=-9.890316D+00 + MO Center= -1.9D-10, 5.8D-09, -6.2D-10, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.457805 6 O s 103 0.430673 7 O s - 90 0.305741 6 O s 104 0.287929 7 O s - 88 0.221363 6 O s 102 0.208266 7 O s - 47 -0.095391 3 O s 33 -0.093688 2 O s - 48 -0.071002 3 O s 34 -0.069882 2 O s - - Vector 19 Occ=1.000000D+00 E=-9.935311D-01 - MO Center= 2.1D-05, -1.2D-01, 8.9D-07, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 -0.471550 7 O s 89 0.445275 6 O s - 104 -0.310215 7 O s 90 0.292638 6 O s - 102 -0.227704 7 O s 88 0.214994 6 O s - 13 0.047229 1 Zn py 10 -0.036694 1 Zn py - 106 -0.025084 7 O py - - Vector 20 Occ=1.000000D+00 E=-9.238268D-01 - MO Center= -4.8D-05, -5.0D-05, -4.0D-04, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 0.425888 4 O s 75 0.425794 5 O s - 62 0.309748 4 O s 76 0.309682 5 O s - 60 0.210121 4 O s 74 0.210075 5 O s - 17 0.101445 1 Zn d 0 4 0.085272 1 Zn s - 89 -0.056493 6 O s 103 -0.056604 7 O s - - Vector 21 Occ=1.000000D+00 E=-9.186109D-01 - MO Center= 4.5D-05, 5.8D-06, 4.0D-04, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 0.437040 4 O s 75 -0.437129 5 O s - 62 0.310385 4 O s 76 -0.310451 5 O s - 60 0.215341 4 O s 74 -0.215385 5 O s - 14 -0.071994 1 Zn pz 11 0.052202 1 Zn pz - 65 0.026953 4 O pz 79 0.026962 5 O pz - - Vector 22 Occ=1.000000D+00 E=-6.220118D-01 - MO Center= 3.9D-04, 9.7D-05, -1.9D-06, r^2= 8.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.790346 1 Zn d 2 24 0.280325 1 Zn d 2 - 17 0.100433 1 Zn d 0 35 -0.090167 2 O px - 49 0.089756 3 O px 92 0.083392 6 O py - 106 -0.083291 7 O py 38 -0.058584 2 O px - 95 0.058665 6 O py 52 0.058340 3 O px - - Vector 23 Occ=1.000000D+00 E=-6.153477D-01 - MO Center= 3.2D-04, 2.5D-07, 1.3D-06, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.824909 1 Zn d 1 23 0.301228 1 Zn d 1 - 37 -0.064094 2 O pz 51 0.063631 3 O pz - 40 -0.055807 2 O pz 54 0.055528 3 O pz - 66 0.033288 4 O px 80 -0.033288 5 O px - - Vector 24 Occ=1.000000D+00 E=-6.135672D-01 - MO Center= 4.2D-04, 2.3D-05, -2.3D-08, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.811950 1 Zn d -2 20 0.295314 1 Zn d -2 - 36 0.087113 2 O py 50 -0.086625 3 O py - 39 0.069505 2 O py 53 -0.069214 3 O py - 91 0.054394 6 O px 105 -0.054358 7 O px - 94 0.049112 6 O px 108 -0.049089 7 O px - - Vector 25 Occ=1.000000D+00 E=-6.127055D-01 - MO Center= 1.0D-06, 1.3D-05, -1.0D-06, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.834087 1 Zn d -1 21 0.301807 1 Zn d -1 - 67 -0.039600 4 O py 81 0.039597 5 O py - 64 -0.034711 4 O py 78 0.034706 5 O py - 96 0.033372 6 O pz 110 -0.033353 7 O pz - 93 0.028875 6 O pz 107 -0.028844 7 O pz - - Vector 26 Occ=1.000000D+00 E=-5.967647D-01 - MO Center= 3.6D-04, 3.2D-05, 7.2D-06, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.769492 1 Zn d 0 22 0.284799 1 Zn d 0 - 65 0.093474 4 O pz 79 -0.093483 5 O pz - 35 0.086834 2 O px 49 -0.086435 3 O px - 19 -0.083717 1 Zn d 2 61 -0.081083 4 O s - 75 -0.081083 5 O s 68 0.066765 4 O pz - - Vector 27 Occ=1.000000D+00 E=-4.911650D-01 - MO Center= 1.1D-01, 2.8D-03, -1.7D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.474112 2 O py 50 0.445271 3 O py - 39 0.297657 2 O py 53 0.279253 3 O py - 92 -0.129338 6 O py 106 -0.127441 7 O py - 13 0.113727 1 Zn py 95 -0.073163 6 O py - 109 -0.072045 7 O py 10 -0.051249 1 Zn py - - Vector 28 Occ=1.000000D+00 E=-4.879112D-01 - MO Center= 1.1D-02, -5.8D-04, 2.0D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.498936 1 Zn s 35 -0.252197 2 O px - 92 -0.252941 6 O py 106 0.253051 7 O py - 49 0.248159 3 O px 3 -0.235807 1 Zn s - 65 0.159174 4 O pz 79 -0.159261 5 O pz - 38 -0.148234 2 O px 95 -0.148418 6 O py - - Vector 29 Occ=1.000000D+00 E=-4.829264D-01 - MO Center= -1.0D-01, 6.2D-04, 4.2D-08, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -0.460535 3 O py 36 0.432413 2 O py - 53 -0.296759 3 O py 39 0.279029 2 O py - 15 -0.238255 1 Zn d -2 91 0.152434 6 O px - 105 -0.151996 7 O px 94 0.108684 6 O px - 108 -0.108403 7 O px 20 -0.066721 1 Zn d -2 - - Vector 30 Occ=1.000000D+00 E=-4.624216D-01 - MO Center= -3.0D-03, 5.7D-03, -2.8D-06, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 91 0.406611 6 O px 105 0.405005 7 O px - 94 0.259884 6 O px 108 0.258869 7 O px - 35 -0.225647 2 O px 49 -0.226613 3 O px - 12 0.153760 1 Zn px 38 -0.135594 2 O px - 52 -0.136104 3 O px 9 -0.072047 1 Zn px - - Vector 31 Occ=1.000000D+00 E=-4.537424D-01 - MO Center= 1.9D-01, 3.6D-05, -1.5D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.484855 2 O pz 51 0.436900 3 O pz - 40 0.317201 2 O pz 54 0.285382 3 O pz - 14 0.125029 1 Zn pz 65 -0.087542 4 O pz - 79 -0.087432 5 O pz 62 0.055017 4 O s - 76 -0.054959 5 O s 11 -0.051159 1 Zn pz - - Vector 32 Occ=1.000000D+00 E=-4.444795D-01 - MO Center= -1.9D-01, -3.8D-06, -1.5D-05, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.498270 3 O pz 37 -0.452615 2 O pz - 54 0.333198 3 O pz 40 -0.303147 2 O pz - 18 -0.174683 1 Zn d 1 23 -0.044066 1 Zn d 1 - 66 0.034215 4 O px 80 -0.034221 5 O px - 63 0.025178 4 O px 77 -0.025191 5 O px - - Vector 33 Occ=1.000000D+00 E=-4.435511D-01 - MO Center= -2.0D-03, -3.8D-03, -1.5D-07, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 91 0.461195 6 O px 105 -0.462094 7 O px - 94 0.297234 6 O px 108 -0.297806 7 O px - 50 0.191337 3 O py 36 -0.190135 2 O py - 53 0.109410 3 O py 39 -0.108626 2 O py - 15 -0.060666 1 Zn d -2 - - Vector 34 Occ=1.000000D+00 E=-4.312181D-01 - MO Center= -3.3D-03, 1.2D-03, 5.2D-06, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 92 0.433305 6 O py 106 0.432861 7 O py - 95 0.274818 6 O py 109 0.274503 7 O py - 50 0.174632 3 O py 36 0.172107 2 O py - 13 -0.155163 1 Zn py 53 0.115984 3 O py - 39 0.114355 2 O py 10 0.079956 1 Zn py - - Vector 35 Occ=1.000000D+00 E=-4.267208D-01 - MO Center= 3.5D-03, -2.5D-03, 4.2D-06, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.390916 2 O px 49 0.389427 3 O px - 91 0.269939 6 O px 105 0.271032 7 O px - 38 0.253535 2 O px 52 0.252461 3 O px - 94 0.180609 6 O px 108 0.181331 7 O px - 12 -0.134813 1 Zn px 9 0.079477 1 Zn px - - Vector 36 Occ=1.000000D+00 E=-3.824305D-01 - MO Center= -1.0D-02, -3.2D-03, -3.2D-04, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 92 0.357428 6 O py 106 -0.358404 7 O py - 19 -0.315134 1 Zn d 2 49 0.307383 3 O px - 35 -0.303737 2 O px 95 0.244412 6 O py - 109 -0.245040 7 O py 52 0.209670 3 O px - 38 -0.207296 2 O px 24 -0.078548 1 Zn d 2 - - Vector 37 Occ=1.000000D+00 E=-3.735512D-01 - MO Center= -1.9D-03, 1.6D-02, 4.2D-04, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 -0.306833 6 O pz 107 -0.301443 7 O pz - 65 0.294171 4 O pz 79 0.294316 5 O pz - 96 -0.215386 6 O pz 110 -0.211403 7 O pz - 14 -0.200258 1 Zn pz 68 0.197166 4 O pz - 82 0.197267 5 O pz 51 0.138947 3 O pz - - Vector 38 Occ=1.000000D+00 E=-3.648789D-01 - MO Center= 1.9D-06, -1.0D-02, -4.7D-04, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 107 -0.410920 7 O pz 93 0.408474 6 O pz - 110 -0.307804 7 O pz 96 0.306084 6 O pz - 64 -0.183934 4 O py 78 0.183689 5 O py - 67 -0.159648 4 O py 81 0.159470 5 O py - 16 -0.145247 1 Zn d -1 21 -0.025339 1 Zn d -1 - - Vector 39 Occ=1.000000D+00 E=-3.387297D-01 - MO Center= -1.6D-04, -4.0D-03, 8.8D-04, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 0.352049 6 O pz 107 0.353160 7 O pz - 65 0.305870 4 O pz 79 0.306174 5 O pz - 96 0.258479 6 O pz 110 0.259409 7 O pz - 68 0.222294 4 O pz 82 0.222509 5 O pz - 14 -0.090530 1 Zn pz 11 0.058548 1 Zn pz - - Vector 40 Occ=1.000000D+00 E=-3.182765D-01 - MO Center= -5.7D-06, -3.8D-05, -8.7D-04, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.447437 4 O py 78 0.447211 5 O py - 67 0.343221 4 O py 81 0.343073 5 O py - 92 0.104057 6 O py 106 0.104083 7 O py - 95 0.080090 6 O py 109 0.080110 7 O py - 13 0.079189 1 Zn py 89 -0.026976 6 O s - - Vector 41 Occ=0.000000D+00 E=-2.756831D-01 - MO Center= -1.5D-03, -2.6D-04, -1.0D-03, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.385855 4 O pz 79 -0.385579 5 O pz - 17 -0.333693 1 Zn d 0 68 0.285936 4 O pz - 82 -0.285727 5 O pz 35 0.197650 2 O px - 49 -0.198542 3 O px 4 0.171202 1 Zn s - 38 0.144973 2 O px 52 -0.145562 3 O px - - Vector 42 Occ=0.000000D+00 E=-2.709802D-01 - MO Center= 2.9D-06, -1.9D-03, 1.3D-03, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.416062 4 O py 78 -0.416393 5 O py - 67 0.316015 4 O py 81 -0.316280 5 O py - 93 0.227191 6 O pz 107 -0.228143 7 O pz - 96 0.147744 6 O pz 110 -0.148468 7 O pz - 16 0.066414 1 Zn d -1 - - Vector 43 Occ=0.000000D+00 E=-1.938263D-01 - MO Center= -1.7D-04, -6.5D-07, -3.3D-04, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.427029 4 O px 77 0.426953 5 O px - 66 0.364581 4 O px 80 0.364518 5 O px - 12 0.124051 1 Zn px 35 0.082762 2 O px - 49 0.083036 3 O px 38 0.074636 2 O px - 52 0.074861 3 O px 33 -0.038363 2 O s - - Vector 44 Occ=0.000000D+00 E=-1.881451D-01 - MO Center= -1.3D-04, 4.1D-07, 3.4D-04, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.432424 4 O px 77 -0.432498 5 O px - 66 0.375893 4 O px 80 -0.375957 5 O px - 18 -0.095069 1 Zn d 1 37 0.079362 2 O pz - 51 -0.079595 3 O pz - - Vector 45 Occ=0.000000D+00 E= 4.370413D-02 - MO Center= 5.2D-04, 9.8D-05, 1.9D-05, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.506566 1 Zn s 62 -0.306363 4 O s - 76 -0.306375 5 O s 34 -0.277667 2 O s - 48 -0.277634 3 O s 90 -0.273626 6 O s - 104 -0.273610 7 O s 3 -0.242116 1 Zn s - 33 -0.133677 2 O s 47 -0.133359 3 O s - - Vector 46 Occ=0.000000D+00 E= 1.322395D-01 - MO Center= 3.9D-04, 1.2D-04, 1.5D-05, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 2.244810 1 Zn s 5 -1.595475 1 Zn s - 3 -0.522076 1 Zn s 68 -0.204016 4 O pz - 82 0.204031 5 O pz 65 -0.200690 4 O pz - 79 0.200701 5 O pz 35 0.185172 2 O px - 49 -0.184992 3 O px 38 0.175978 2 O px - - Vector 47 Occ=0.000000D+00 E= 2.249871D-01 - MO Center= 1.1D-04, -2.3D-04, 1.1D-05, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.425351 1 Zn py 10 -0.311111 1 Zn py - 95 0.309855 6 O py 109 0.309967 7 O py - 90 -0.257497 6 O s 104 0.257568 7 O s - 89 -0.218270 6 O s 103 0.218269 7 O s - 92 0.208803 6 O py 106 0.208887 7 O py - - Vector 48 Occ=0.000000D+00 E= 2.551455D-01 - MO Center= -9.1D-04, 1.7D-05, 9.6D-06, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.532544 1 Zn px 38 0.360120 2 O px - 52 0.360607 3 O px 34 -0.316204 2 O s - 48 0.316791 3 O s 9 -0.309450 1 Zn px - 33 -0.249569 2 O s 47 0.249480 3 O s - 35 0.207226 2 O px 49 0.207562 3 O px - - Vector 49 Occ=0.000000D+00 E= 2.680047D-01 - MO Center= 1.6D-04, 2.1D-05, -4.6D-05, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.554610 1 Zn pz 68 0.392898 4 O pz - 82 0.392871 5 O pz 62 0.355864 4 O s - 76 -0.355858 5 O s 11 -0.307958 1 Zn pz - 61 0.239279 4 O s 75 -0.239272 5 O s - 65 0.219723 4 O pz 79 0.219707 5 O pz - - Vector 50 Occ=0.000000D+00 E= 6.806282D-01 - MO Center= 2.1D-03, 2.3D-04, 2.5D-08, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.474777 2 O py 53 0.473392 3 O py - 36 0.460869 2 O py 50 -0.459908 3 O py - 94 -0.428799 6 O px 108 0.428644 7 O px - 91 0.426118 6 O px 105 -0.426009 7 O px - 15 0.204793 1 Zn d -2 20 -0.180496 1 Zn d -2 - - Vector 51 Occ=0.000000D+00 E= 7.233656D-01 - MO Center= 4.1D-03, 1.0D-08, -3.6D-05, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 -0.508616 2 O pz 54 0.506084 3 O pz - 37 0.495772 2 O pz 51 -0.494004 3 O pz - 63 -0.414939 4 O px 77 0.414935 5 O px - 66 0.342152 4 O px 80 -0.342148 5 O px - 18 -0.212142 1 Zn d 1 23 0.191601 1 Zn d 1 - - Vector 52 Occ=0.000000D+00 E= 7.462001D-01 - MO Center= 9.3D-08, 3.3D-04, -8.1D-05, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.462713 4 O py 78 -0.462691 5 O py - 93 -0.448971 6 O pz 107 0.448816 7 O pz - 96 0.434688 6 O pz 110 -0.434452 7 O pz - 67 -0.431304 4 O py 81 0.431270 5 O py - 16 -0.218515 1 Zn d -1 21 0.211729 1 Zn d -1 - - Vector 53 Occ=0.000000D+00 E= 8.093437D-01 - MO Center= 3.9D-02, 4.0D-03, -5.4D-05, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.786189 2 O s 34 -0.785671 2 O s - 47 0.767710 3 O s 48 -0.764802 3 O s - 89 -0.669417 6 O s 103 -0.667200 7 O s - 90 0.651547 6 O s 104 0.649151 7 O s - 38 -0.262718 2 O px 52 0.253663 3 O px - - Vector 54 Occ=0.000000D+00 E= 8.268219D-01 - MO Center= -1.2D-02, 2.5D-06, 2.0D-05, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.943973 3 O s 34 0.937806 2 O s - 47 0.841135 3 O s 33 -0.834496 2 O s - 35 -0.464578 2 O px 49 -0.465257 3 O px - 38 0.419568 2 O px 52 0.420162 3 O px - 12 -0.309948 1 Zn px 46 0.157496 3 O s - - Vector 55 Occ=0.000000D+00 E= 8.329884D-01 - MO Center= -1.2D-02, 1.3D+00, 2.2D-05, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 90 -1.054819 6 O s 89 0.993314 6 O s - 61 -0.543828 4 O s 75 -0.543844 5 O s - 62 0.517984 4 O s 76 0.518014 5 O s - 92 0.419847 6 O py 95 -0.414940 6 O py - 104 0.309242 7 O s 48 -0.256171 3 O s - - Vector 56 Occ=0.000000D+00 E= 8.330399D-01 - MO Center= -1.3D-02, -1.3D+00, 2.2D-05, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 104 -1.044001 7 O s 103 0.984745 7 O s - 61 -0.566988 4 O s 75 -0.567005 5 O s - 62 0.540066 4 O s 76 0.540097 5 O s - 106 -0.411517 7 O py 109 0.408216 7 O py - 48 -0.265401 3 O s 90 0.264322 6 O s - - Vector 57 Occ=0.000000D+00 E= 8.602089D-01 - MO Center= -2.0D-04, 3.6D-06, -5.5D-05, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.913495 4 O s 76 -0.913455 5 O s - 61 -0.821651 4 O s 75 0.821612 5 O s - 65 0.479613 4 O pz 79 0.479608 5 O pz - 68 -0.420410 4 O pz 82 -0.420414 5 O pz - 14 0.313598 1 Zn pz 60 -0.155314 4 O s - - Vector 58 Occ=0.000000D+00 E= 8.798848D-01 - MO Center= 1.7D-03, -1.4D-04, 6.3D-06, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.792853 2 O py 53 0.792001 3 O py - 36 -0.629242 2 O py 50 -0.628800 3 O py - 13 -0.473507 1 Zn py 95 -0.178532 6 O py - 109 -0.178553 7 O py 64 0.142681 4 O py - 78 0.142691 5 O py 67 -0.111335 4 O py - - Vector 59 Occ=0.000000D+00 E= 8.955675D-01 - MO Center= -3.6D-04, 4.6D-04, 3.2D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 0.780221 6 O px 108 0.780019 7 O px - 91 -0.634339 6 O px 105 -0.634203 7 O px - 12 -0.441323 1 Zn px 63 0.156440 4 O px - 77 0.156444 5 O px 38 -0.128008 2 O px - 52 -0.128156 3 O px 66 -0.120982 4 O px - - Vector 60 Occ=0.000000D+00 E= 8.975172D-01 - MO Center= -6.2D-04, -1.3D-05, 8.7D-05, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.753174 2 O pz 54 0.753129 3 O pz - 37 -0.608607 2 O pz 51 -0.609029 3 O pz - 14 -0.440172 1 Zn pz 93 0.232145 6 O pz - 107 0.232154 7 O pz 96 -0.226063 6 O pz - 110 -0.226040 7 O pz 68 -0.188028 4 O pz - - Vector 61 Occ=0.000000D+00 E= 9.601202D-01 - MO Center= 4.2D-04, -1.1D-05, -7.4D-05, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.799247 4 O py 81 0.799211 5 O py - 13 -0.710395 1 Zn py 64 -0.654310 4 O py - 78 -0.654290 5 O py 95 -0.234487 6 O py - 109 -0.234420 7 O py 39 0.202410 2 O py - 53 0.201579 3 O py 90 0.198334 6 O s - - Vector 62 Occ=0.000000D+00 E= 9.608405D-01 - MO Center= 4.4D-04, 5.3D-04, 8.2D-05, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.786396 1 Zn pz 96 -0.768878 6 O pz - 110 -0.768634 7 O pz 93 0.621117 6 O pz - 107 0.620973 7 O pz 40 -0.316867 2 O pz - 54 -0.316367 3 O pz 68 0.250926 4 O pz - 82 0.251041 5 O pz 62 0.225053 4 O s - - Vector 63 Occ=0.000000D+00 E= 9.867772D-01 - MO Center= -8.2D-05, 2.8D-04, -3.6D-05, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.807107 1 Zn px 66 -0.791571 4 O px - 80 -0.791556 5 O px 63 0.663560 4 O px - 77 0.663547 5 O px 34 -0.285310 2 O s - 48 0.284880 3 O s 38 0.269870 2 O px - 52 0.269542 3 O px 94 -0.216163 6 O px - - Vector 64 Occ=0.000000D+00 E= 9.985368D-01 - MO Center= -4.0D-03, -9.7D-04, 1.3D-07, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 -0.611096 6 O px 108 0.611613 7 O px - 39 0.569206 2 O py 53 -0.571613 3 O py - 91 0.487594 6 O px 105 -0.487986 7 O px - 36 -0.445958 2 O py 50 0.447836 3 O py - - Vector 65 Occ=0.000000D+00 E= 1.004718D+00 - MO Center= -4.9D-04, -4.2D-04, -3.9D-05, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.025621 1 Zn s 95 0.722218 6 O py - 109 -0.722180 7 O py 5 -0.695063 1 Zn s - 92 -0.558168 6 O py 106 0.558275 7 O py - 61 -0.367029 4 O s 75 -0.367031 5 O s - 62 0.345795 4 O s 76 0.345898 5 O s - - Vector 66 Occ=0.000000D+00 E= 1.028659D+00 - MO Center= -8.8D-04, 3.3D-05, -2.5D-05, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.946303 1 Zn s 5 -0.680833 1 Zn s - 38 0.624516 2 O px 52 -0.624224 3 O px - 90 0.468669 6 O s 104 0.468532 7 O s - 35 -0.465477 2 O px 49 0.465751 3 O px - 68 -0.459909 4 O pz 82 0.459898 5 O pz - - Vector 67 Occ=0.000000D+00 E= 1.063880D+00 - MO Center= 1.3D-07, -8.5D-04, 1.4D-04, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.593317 6 O pz 110 -0.593762 7 O pz - 67 0.571621 4 O py 81 -0.571674 5 O py - 93 -0.484399 6 O pz 107 0.484784 7 O pz - 64 -0.475437 4 O py 78 0.475492 5 O py - - Vector 68 Occ=0.000000D+00 E= 1.069574D+00 - MO Center= -3.6D-03, 1.5D-08, 5.6D-05, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.620573 4 O px 80 -0.620588 5 O px - 40 0.551564 2 O pz 54 -0.553865 3 O pz - 63 -0.536418 4 O px 77 0.536436 5 O px - 37 -0.422054 2 O pz 51 0.423903 3 O pz - 23 0.065741 1 Zn d 1 18 -0.048695 1 Zn d 1 - - Vector 69 Occ=0.000000D+00 E= 1.084256D+00 - MO Center= 7.4D-04, -3.5D-06, 4.9D-06, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 68 0.525746 4 O pz 82 -0.525776 5 O pz - 65 -0.471530 4 O pz 79 0.471531 5 O pz - 34 -0.421589 2 O s 48 -0.419455 3 O s - 38 0.407382 2 O px 52 -0.406094 3 O px - 33 0.388284 2 O s 47 0.387027 3 O s - - Vector 70 Occ=0.000000D+00 E= 1.284315D+00 - MO Center= 4.4D-05, 9.7D-05, -9.7D-06, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.425049 1 Zn py 90 -1.368429 6 O s - 104 1.367948 7 O s 95 1.046898 6 O py - 109 1.046820 7 O py 89 0.915637 6 O s - 103 -0.915363 7 O s 92 -0.506315 6 O py - 106 -0.506372 7 O py 10 -0.147955 1 Zn py - - Vector 71 Occ=0.000000D+00 E= 1.319431D+00 - MO Center= 2.5D-03, 3.3D-05, -3.3D-06, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.708824 1 Zn px 34 -1.596747 2 O s - 48 1.590977 3 O s 38 1.142189 2 O px - 52 1.140228 3 O px 33 0.982538 2 O s - 47 -0.979362 3 O s 35 -0.492593 2 O px - 49 -0.492431 3 O px 32 0.151462 2 O s - - Vector 72 Occ=0.000000D+00 E= 1.359774D+00 - MO Center= 1.8D-03, 1.8D-04, 2.7D-05, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.696678 1 Zn pz 62 1.607434 4 O s - 76 -1.607505 5 O s 68 1.125614 4 O pz - 82 1.125633 5 O pz 61 -1.002699 4 O s - 75 1.002741 5 O s 65 -0.492755 4 O pz - 79 -0.492753 5 O pz 60 -0.155971 4 O s - - Vector 73 Occ=0.000000D+00 E= 1.362985D+00 - MO Center= -2.6D-04, -5.2D-05, -8.4D-08, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.025418 1 Zn d -2 15 -0.620577 1 Zn d -2 - 39 -0.243282 2 O py 53 0.243531 3 O py - 94 -0.199049 6 O px 108 0.199086 7 O px - 36 0.141425 2 O py 50 -0.141570 3 O py - 91 0.124792 6 O px 105 -0.124806 7 O px - - Vector 74 Occ=0.000000D+00 E= 1.364674D+00 - MO Center= -2.1D-03, 3.2D-08, -8.2D-06, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.022511 1 Zn d 1 18 -0.614805 1 Zn d 1 - 66 -0.259904 4 O px 80 0.259902 5 O px - 40 0.212314 2 O pz 54 -0.213067 3 O pz - 63 0.167017 4 O px 77 -0.167021 5 O px - 37 -0.123046 2 O pz 51 0.122735 3 O pz - - Vector 75 Occ=0.000000D+00 E= 1.369897D+00 - MO Center= 4.5D-07, -2.1D-04, -4.8D-06, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.021565 1 Zn d -1 16 -0.615535 1 Zn d -1 - 67 0.263352 4 O py 81 -0.263353 5 O py - 96 -0.203733 6 O pz 110 0.203823 7 O pz - 64 -0.163910 4 O py 78 0.163916 5 O py - 93 0.132119 6 O pz 107 -0.132116 7 O pz - - Vector 76 Occ=0.000000D+00 E= 1.374149D+00 - MO Center= -3.5D-03, -2.8D-04, -4.4D-05, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.756534 1 Zn s 62 -1.330630 4 O s - 76 -1.330544 5 O s 48 -1.318499 3 O s - 34 -1.311042 2 O s 90 -1.210308 6 O s - 104 -1.210851 7 O s 5 0.978027 1 Zn s - 61 0.805473 4 O s 75 0.805420 5 O s - - Vector 77 Occ=0.000000D+00 E= 1.587982D+00 - MO Center= -5.1D-04, -7.3D-06, -3.4D-06, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.794945 1 Zn d 0 24 -0.730866 1 Zn d 2 - 62 -0.471893 4 O s 76 -0.471888 5 O s - 34 0.465749 2 O s 48 0.467160 3 O s - 38 -0.429200 2 O px 52 0.430182 3 O px - 68 -0.380889 4 O pz 82 0.380885 5 O pz - - Vector 78 Occ=0.000000D+00 E= 1.614874D+00 - MO Center= -5.2D-05, -8.7D-05, -3.5D-06, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.782053 1 Zn d 2 22 0.731124 1 Zn d 0 - 90 0.496343 6 O s 104 0.496526 7 O s - 95 -0.456693 6 O py 109 0.456840 7 O py - 62 -0.386289 4 O s 76 -0.386284 5 O s - 89 -0.384138 6 O s 103 -0.384261 7 O s - - Vector 79 Occ=0.000000D+00 E= 2.481188D+00 - MO Center= 4.2D-01, 5.5D-04, 1.1D-05, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.564584 2 O d 0 45 0.510911 2 O d 2 - 57 -0.433850 3 O d 0 59 -0.428423 3 O d 2 - 97 0.152253 6 O d -2 111 -0.151389 7 O d -2 - 12 -0.050280 1 Zn px 34 0.042947 2 O s - 48 -0.038920 3 O s 38 -0.033669 2 O px - - Vector 80 Occ=0.000000D+00 E= 2.482723D+00 - MO Center= 1.8D+00, -3.0D-07, 3.4D-06, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.974155 2 O d -1 56 -0.224733 3 O d -1 - - Vector 81 Occ=0.000000D+00 E= 2.483661D+00 - MO Center= -1.8D+00, -1.1D-06, 6.6D-06, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.973953 3 O d -1 42 0.223847 2 O d -1 - - Vector 82 Occ=0.000000D+00 E= 2.484709D+00 - MO Center= -4.1D-01, 1.1D-05, -9.5D-06, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 0.646092 3 O d 0 43 0.541213 2 O d 0 - 59 0.428226 3 O d 2 45 0.321921 2 O d 2 - 4 -0.036092 1 Zn s - - Vector 83 Occ=0.000000D+00 E= 2.496321D+00 - MO Center= 6.7D-02, 8.8D-04, -8.3D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.581726 2 O d -2 55 -0.552034 3 O d -2 - 101 -0.419395 6 O d 2 115 0.418905 7 O d 2 - 70 0.034939 4 O d -1 99 0.035073 6 O d 0 - 84 -0.034866 5 O d -1 113 -0.034768 7 O d 0 - - Vector 84 Occ=0.000000D+00 E= 2.501083D+00 - MO Center= -5.8D-02, 1.6D-02, -1.1D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.546871 6 O d -2 111 0.539680 7 O d -2 - 55 -0.467885 3 O d -2 41 -0.435838 2 O d -2 - 39 0.027094 2 O py 53 -0.026995 3 O py - - Vector 85 Occ=0.000000D+00 E= 2.508192D+00 - MO Center= -6.6D-03, -1.5D-02, 2.7D-06, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 111 -0.606420 7 O d -2 97 0.600592 6 O d -2 - 57 0.332992 3 O d 0 43 -0.325526 2 O d 0 - 45 0.160201 2 O d 2 59 -0.154772 3 O d 2 - 72 -0.049460 4 O d 1 86 0.049475 5 O d 1 - 12 0.026391 1 Zn px - - Vector 86 Occ=0.000000D+00 E= 2.530269D+00 - MO Center= 9.1D-02, 3.6D-04, 2.7D-05, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.652442 2 O d 1 58 -0.616287 3 O d 1 - 71 0.260266 4 O d 0 85 -0.260291 5 O d 0 - 98 0.168100 6 O d -1 112 -0.167590 7 O d -1 - 14 -0.062552 1 Zn pz 73 0.035940 4 O d 2 - 87 -0.035936 5 O d 2 - - Vector 87 Occ=0.000000D+00 E= 2.534218D+00 - MO Center= 2.9D-03, 8.7D-03, 2.0D-04, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.415788 6 O d 2 115 -0.413057 7 O d 2 - 70 0.384664 4 O d -1 84 -0.384787 5 O d -1 - 41 0.302628 2 O d -2 55 -0.300202 3 O d -2 - 99 -0.300771 6 O d 0 113 0.297614 7 O d 0 - 13 0.141860 1 Zn py 90 -0.093818 6 O s - - Vector 88 Occ=0.000000D+00 E= 2.542243D+00 - MO Center= -8.5D-02, 1.9D-03, 1.4D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.635205 3 O d 1 44 0.600690 2 O d 1 - 72 -0.293655 4 O d 1 86 -0.293770 5 O d 1 - 100 0.174853 6 O d 1 114 0.172269 7 O d 1 - 23 0.088410 1 Zn d 1 18 -0.044488 1 Zn d 1 - 54 -0.034453 3 O pz 40 0.033762 2 O pz - - Vector 89 Occ=0.000000D+00 E= 2.544152D+00 - MO Center= 2.5D-05, -7.5D-03, -9.4D-05, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.542785 6 O d 0 113 0.543789 7 O d 0 - 115 -0.449954 7 O d 2 101 -0.447141 6 O d 2 - 4 -0.147751 1 Zn s 104 0.065470 7 O s - 90 0.064925 6 O s 24 0.063523 1 Zn d 2 - 109 0.060314 7 O py 95 -0.059891 6 O py - - Vector 90 Occ=0.000000D+00 E= 2.547489D+00 - MO Center= -3.2D-05, 3.5D-01, 1.4D-06, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 100 0.764061 6 O d 1 114 -0.644704 7 O d 1 - - Vector 91 Occ=0.000000D+00 E= 2.547923D+00 - MO Center= -3.1D-03, -3.5D-01, 1.3D-04, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 114 0.744151 7 O d 1 100 0.620257 6 O d 1 - 58 -0.145049 3 O d 1 44 -0.139599 2 O d 1 - 72 0.101698 4 O d 1 86 0.102015 5 O d 1 - - Vector 92 Occ=0.000000D+00 E= 2.555826D+00 - MO Center= -1.1D-02, -4.9D-04, -4.5D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.535448 3 O d -2 41 0.530158 2 O d -2 - 97 0.444616 6 O d -2 111 0.444871 7 O d -2 - 20 0.233672 1 Zn d -2 15 -0.117798 1 Zn d -2 - 69 0.098738 4 O d -2 83 0.098724 5 O d -2 - 53 0.026543 3 O py 39 -0.026407 2 O py - - Vector 93 Occ=0.000000D+00 E= 2.560147D+00 - MO Center= 7.1D-04, -1.5D-03, -2.8D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.560922 4 O d 1 86 -0.560798 5 O d 1 - 45 0.296127 2 O d 2 59 -0.294605 3 O d 2 - 43 -0.260379 2 O d 0 57 0.261272 3 O d 0 - 111 0.174509 7 O d -2 97 -0.172386 6 O d -2 - 12 -0.149975 1 Zn px 34 0.120762 2 O s - - Vector 94 Occ=0.000000D+00 E= 2.565349D+00 - MO Center= -6.4D-07, 4.9D-02, 6.6D-05, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.602035 6 O d -1 112 -0.582541 7 O d -1 - 71 -0.368704 4 O d 0 85 0.368748 5 O d 0 - 73 -0.114056 4 O d 2 87 0.114064 5 O d 2 - 62 -0.036530 4 O s 76 0.036536 5 O s - 68 -0.029862 4 O pz 82 -0.029863 5 O pz - - Vector 95 Occ=0.000000D+00 E= 2.568348D+00 - MO Center= 5.1D-07, -4.7D-02, -1.9D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.591728 7 O d -1 98 0.572339 6 O d -1 - 70 -0.401783 4 O d -1 84 -0.400571 5 O d -1 - - Vector 96 Occ=0.000000D+00 E= 2.573116D+00 - MO Center= -1.6D-04, -1.3D-03, 1.7D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.552798 6 O d 0 113 -0.553393 7 O d 0 - 70 0.437082 4 O d -1 84 -0.438061 5 O d -1 - 55 0.043548 3 O d -2 41 -0.042600 2 O d -2 - - Vector 97 Occ=0.000000D+00 E= 2.595331D+00 - MO Center= -3.1D-06, -2.9D-07, -1.2D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.709279 4 O d -2 83 -0.704919 5 O d -2 - - Vector 98 Occ=0.000000D+00 E= 2.596630D+00 - MO Center= -9.7D-05, -7.9D-06, 1.2D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 0.702325 5 O d -2 69 0.697919 4 O d -2 - 41 -0.075593 2 O d -2 55 -0.075910 3 O d -2 - 97 -0.060234 6 O d -2 111 -0.060266 7 O d -2 - 20 -0.053365 1 Zn d -2 15 0.027099 1 Zn d -2 - - Vector 99 Occ=0.000000D+00 E= 2.604132D+00 - MO Center= -1.1D-05, -8.5D-06, -6.4D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.706069 4 O d 2 87 0.703805 5 O d 2 - 4 -0.059979 1 Zn s 71 0.032731 4 O d 0 - 85 0.032889 5 O d 0 45 0.027953 2 O d 2 - 59 0.027964 3 O d 2 90 0.026544 6 O s - 104 0.026547 7 O s 99 -0.026409 6 O d 0 - - Vector 100 Occ=0.000000D+00 E= 2.605324D+00 - MO Center= -2.4D-05, -5.8D-05, 6.4D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.694764 4 O d 2 87 -0.697058 5 O d 2 - 98 0.105727 6 O d -1 112 -0.105856 7 O d -1 - 58 0.048940 3 O d 1 14 0.048574 1 Zn pz - 44 -0.048810 2 O d 1 71 -0.045449 4 O d 0 - 85 0.045345 5 O d 0 62 0.028201 4 O s - - Vector 101 Occ=0.000000D+00 E= 2.624287D+00 - MO Center= -1.9D-05, -1.1D-03, 3.9D-05, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.577529 4 O d -1 84 0.577546 5 O d -1 - 98 0.397222 6 O d -1 112 0.397891 7 O d -1 - 21 0.230336 1 Zn d -1 16 -0.115159 1 Zn d -1 - 56 -0.028291 3 O d -1 42 -0.028125 2 O d -1 - 67 0.027350 4 O py 81 -0.027352 5 O py - - Vector 102 Occ=0.000000D+00 E= 2.635879D+00 - MO Center= -2.0D-03, -3.4D-06, 2.7D-05, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.631523 4 O d 1 86 0.631534 5 O d 1 - 58 0.304391 3 O d 1 44 0.302731 2 O d 1 - 23 0.248386 1 Zn d 1 18 -0.123439 1 Zn d 1 - 66 -0.031387 4 O px 80 0.031393 5 O px - 100 -0.029624 6 O d 1 114 -0.029649 7 O d 1 - - Vector 103 Occ=0.000000D+00 E= 2.710504D+00 - MO Center= 8.5D-04, 1.3D-03, 4.8D-05, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.954922 1 Zn s 101 0.423882 6 O d 2 - 115 0.423409 7 O d 2 99 0.383218 6 O d 0 - 113 0.382883 7 O d 0 90 -0.302925 6 O s - 104 -0.302095 7 O s 34 -0.269117 2 O s - 48 -0.267440 3 O s 71 -0.268183 4 O d 0 - - Vector 104 Occ=0.000000D+00 E= 2.763157D+00 - MO Center= -7.6D-04, -1.5D-03, -1.1D-06, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.816242 1 Zn py 90 -0.507470 6 O s - 104 0.507892 7 O s 70 -0.405199 4 O d -1 - 84 0.405199 5 O d -1 101 0.397709 6 O d 2 - 115 -0.398271 7 O d 2 95 0.361248 6 O py - 109 0.361574 7 O py 99 0.324507 6 O d 0 - - Vector 105 Occ=0.000000D+00 E= 2.785423D+00 - MO Center= 1.4D-03, -1.6D-04, -2.8D-05, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.000763 1 Zn px 34 -0.655348 2 O s - 48 0.654933 3 O s 38 0.440651 2 O px - 52 0.440171 3 O px 72 0.433240 4 O d 1 - 86 -0.433224 5 O d 1 45 -0.415666 2 O d 2 - 59 0.414766 3 O d 2 33 0.300719 2 O s - - Vector 106 Occ=0.000000D+00 E= 2.810569D+00 - MO Center= -1.2D-03, -2.7D-04, -6.1D-05, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.007649 1 Zn pz 62 0.669650 4 O s - 76 -0.669631 5 O s 71 0.552228 4 O d 0 - 85 -0.552198 5 O d 0 68 0.447524 4 O pz - 82 0.447508 5 O pz 98 0.336678 6 O d -1 - 112 -0.336879 7 O d -1 61 -0.320796 4 O s - - Vector 107 Occ=0.000000D+00 E= 2.887403D+00 - MO Center= -3.1D-03, -4.8D-04, -3.1D-07, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.636195 1 Zn d 2 4 0.484721 1 Zn s - 45 -0.394654 2 O d 2 59 -0.396089 3 O d 2 - 48 -0.319497 3 O s 34 -0.317566 2 O s - 101 -0.309364 6 O d 2 115 -0.309619 7 O d 2 - 71 -0.300408 4 O d 0 85 -0.300408 5 O d 0 - - Vector 108 Occ=0.000000D+00 E= 2.984934D+00 - MO Center= -1.1D-03, -2.8D-06, 1.9D-05, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.701149 1 Zn d 0 71 -0.558769 4 O d 0 - 85 -0.558779 5 O d 0 45 0.330242 2 O d 2 - 59 0.330879 3 O d 2 62 -0.331553 4 O s - 76 -0.331570 5 O s 68 -0.299563 4 O pz - 82 0.299574 5 O pz 17 -0.280943 1 Zn d 0 - - Vector 109 Occ=0.000000D+00 E= 6.446203D+00 - MO Center= -1.0D-06, -2.5D-07, 1.6D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.000000 1 Zn f -2 - - Vector 110 Occ=0.000000D+00 E= 6.446210D+00 - MO Center= -1.1D-06, -3.2D-07, 1.4D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.999966 1 Zn f 2 - - Vector 111 Occ=0.000000D+00 E= 6.448494D+00 - MO Center= -1.1D-06, -3.1D-07, 2.8D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.786461 1 Zn f 1 31 0.617707 1 Zn f 3 - - Vector 112 Occ=0.000000D+00 E= 6.451509D+00 - MO Center= -1.0D-06, -2.6D-07, 3.2D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.801850 1 Zn f -1 25 -0.597615 1 Zn f -3 - - Vector 113 Occ=0.000000D+00 E= 6.460667D+00 - MO Center= -6.3D-07, -7.1D-07, 1.5D-08, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.802090 1 Zn f -3 27 0.597806 1 Zn f -1 - 13 -0.094876 1 Zn py 90 0.076786 6 O s - 104 -0.076787 7 O s 95 -0.062354 6 O py - 109 -0.062355 7 O py 89 -0.043540 6 O s - 103 0.043540 7 O s - - Vector 114 Occ=0.000000D+00 E= 6.471967D+00 - MO Center= -2.8D-06, -1.7D-07, 1.6D-08, r^2= 2.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.786872 1 Zn f 3 29 -0.618028 1 Zn f 1 - 12 -0.154778 1 Zn px 34 0.120309 2 O s - 48 -0.120319 3 O s 38 -0.089297 2 O px - 52 -0.089305 3 O px 33 -0.060815 2 O s - 47 0.060822 3 O s 35 0.025417 2 O px - - Vector 115 Occ=0.000000D+00 E= 6.473199D+00 - MO Center= -6.1D-07, -1.7D-07, 8.7D-08, r^2= 2.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.000475 1 Zn f 0 14 0.154823 1 Zn pz - 62 0.120883 4 O s 76 -0.120883 5 O s - 68 0.089616 4 O pz 82 0.089616 5 O pz - 61 -0.061452 4 O s 75 0.061452 5 O s - 65 -0.025482 4 O pz 79 -0.025482 5 O pz - - + 14 1.338858 1 Zn py 11 -0.944103 1 Zn py + 8 -0.062106 1 Zn py 17 0.053667 1 Zn py + + Vector 19 Occ=0.000000D+00 E=-9.847419D+00 + MO Center= 2.1D-09, -6.7D-10, -6.8D-10, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.332819 1 Zn px 10 -0.945552 1 Zn px + 7 -0.062574 1 Zn px 16 0.062777 1 Zn px + + Vector 20 Occ=0.000000D+00 E=-7.948098D+00 + MO Center= 1.4D-10, 2.1D-11, 1.8D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.032825 1 Zn d 0 31 -0.412912 1 Zn d 2 + 24 -0.257351 1 Zn d 0 66 0.112008 4 O s + 80 0.112008 5 O s 26 0.103759 1 Zn d 2 + 67 -0.099578 4 O s 81 -0.099578 5 O s + 38 -0.093715 2 O s 52 -0.093715 3 O s + + Vector 21 Occ=0.000000D+00 E=-7.883607D+00 + MO Center= 1.6D-11, 7.5D-10, 9.2D-12, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031859 1 Zn d 2 29 0.414654 1 Zn d 0 + 26 -0.258380 1 Zn d 2 3 -0.121592 1 Zn s + 4 0.121527 1 Zn s 24 -0.102986 1 Zn d 0 + 2 0.086430 1 Zn s 38 0.084688 2 O s + 52 0.084688 3 O s 94 -0.079362 6 O s + + Vector 22 Occ=0.000000D+00 E=-7.684815D+00 + MO Center= 3.1D-10, -1.2D-13, 5.7D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.097921 1 Zn d 1 25 -0.280663 1 Zn d 1 + 35 -0.100173 1 Zn d 1 + + Vector 23 Occ=0.000000D+00 E=-7.675408D+00 + MO Center= -9.0D-14, 3.6D-10, 3.5D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.099827 1 Zn d -1 23 -0.279418 1 Zn d -1 + 33 -0.106152 1 Zn d -1 + + Vector 24 Occ=0.000000D+00 E=-7.660322D+00 + MO Center= 3.7D-10, 6.1D-10, -8.4D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.099684 1 Zn d -2 22 -0.280854 1 Zn d -2 + 32 -0.105152 1 Zn d -2 + + Vector 25 Occ=0.000000D+00 E=-7.069546D+00 + MO Center= -1.3D-08, -3.0D-09, -4.0D-08, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.186296 1 Zn s 4 -0.973066 1 Zn s + 2 -0.886045 1 Zn s 66 -0.307234 4 O s + 80 -0.307234 5 O s 38 -0.296136 2 O s + 52 -0.296136 3 O s 70 -0.251403 4 O pz + 84 0.251403 5 O pz 40 0.240929 2 O px + + Vector 26 Occ=0.000000D+00 E=-7.006085D+00 + MO Center= -5.1D-11, -6.5D-11, 2.9D-08, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.498722 4 O s 80 -0.498722 5 O s + 70 0.428619 4 O pz 84 0.428619 5 O pz + 18 -0.299070 1 Zn pz 15 0.250923 1 Zn pz + 65 0.184185 4 O s 79 -0.184185 5 O s + 12 -0.130448 1 Zn pz 76 0.107999 4 O d 0 + + Vector 27 Occ=0.000000D+00 E=-6.998032D+00 + MO Center= 7.6D-09, -9.1D-11, -8.6D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.499257 2 O s 52 -0.499257 3 O s + 40 -0.428828 2 O px 54 -0.428828 3 O px + 16 0.295628 1 Zn px 13 -0.252082 1 Zn px + 37 0.184388 2 O s 51 -0.184388 3 O s + 10 0.132031 1 Zn px 50 0.093302 2 O d 2 + + Vector 28 Occ=0.000000D+00 E=-6.821409D+00 + MO Center= 5.4D-09, -9.8D-11, 1.1D-08, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.381262 1 Zn d 0 38 0.367750 2 O s + 52 0.367750 3 O s 66 -0.362469 4 O s + 80 -0.362469 5 O s 40 -0.325534 2 O px + 54 0.325534 3 O px 70 -0.321750 4 O pz + 84 0.321750 5 O pz 31 -0.220737 1 Zn d 2 + + Vector 29 Occ=0.000000D+00 E=-6.766865D+00 + MO Center= -4.5D-11, -2.7D-08, -4.0D-11, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.503098 6 O s 108 -0.503098 7 O s + 97 -0.420247 6 O py 111 -0.420247 7 O py + 17 0.364706 1 Zn py 14 -0.262778 1 Zn py + 93 0.183829 6 O s 107 -0.183829 7 O s + 11 0.130169 1 Zn py 106 -0.085059 6 O d 2 + + Vector 30 Occ=0.000000D+00 E=-6.683187D+00 + MO Center= 3.1D-10, 3.0D-08, 3.0D-10, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.511584 1 Zn s 4 -0.462356 1 Zn s + 94 -0.455836 6 O s 108 -0.455836 7 O s + 97 0.387533 6 O py 111 -0.387533 7 O py + 2 -0.369968 1 Zn s 31 -0.290626 1 Zn d 2 + 93 -0.169423 6 O s 107 -0.169423 7 O s + + Vector 31 Occ=0.000000D+00 E=-6.340080D+00 + MO Center= -1.4D-09, -7.1D-09, -5.0D-09, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.026332 1 Zn s 4 -1.844675 1 Zn s + 2 -1.457494 1 Zn s 5 0.238674 1 Zn s + 94 0.228753 6 O s 108 0.228753 7 O s + 1 -0.226708 1 Zn s 97 -0.206828 6 O py + 111 0.206828 7 O py 66 0.172725 4 O s + + Vector 32 Occ=0.000000D+00 E=-5.890789D+00 + MO Center= -3.6D-09, 4.3D-09, -8.2D-09, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.280164 1 Zn py 14 -0.707188 1 Zn py + 11 0.321983 1 Zn py 69 0.318393 4 O py + 83 0.318393 5 O py 41 0.306439 2 O py + 55 0.306439 3 O py 95 -0.292578 6 O s + 109 0.292578 7 O s 100 0.181052 6 O py + + Vector 33 Occ=0.000000D+00 E=-5.857647D+00 + MO Center= -7.9D-09, -9.2D-10, 3.1D-09, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.384773 1 Zn pz 15 -0.721385 1 Zn pz + 42 0.423352 2 O pz 56 0.423353 3 O pz + 67 0.350543 4 O s 81 -0.350543 5 O s + 12 0.325482 1 Zn pz 73 0.198769 4 O pz + 87 0.198769 5 O pz 70 0.139289 4 O pz + + Vector 34 Occ=0.000000D+00 E=-5.854144D+00 + MO Center= 7.9D-10, -9.1D-10, -2.1D-08, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.338428 1 Zn px 13 -0.701563 1 Zn px + 68 0.444128 4 O px 82 0.444128 5 O px + 39 -0.341248 2 O s 53 0.341248 3 O s + 10 0.318343 1 Zn px 43 0.193432 2 O px + 57 0.193432 3 O px 40 0.133685 2 O px + + Vector 35 Occ=0.000000D+00 E=-5.751983D+00 + MO Center= -1.0D-09, -1.5D-11, -8.3D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.646322 4 O px 82 -0.646322 5 O px + 42 0.248216 2 O pz 56 -0.248216 3 O pz + 77 -0.146422 4 O d 1 91 -0.146422 5 O d 1 + 49 0.059056 2 O d 1 63 0.059056 3 O d 1 + 30 -0.040295 1 Zn d 1 35 0.038978 1 Zn d 1 + + Vector 36 Occ=0.000000D+00 E=-5.751913D+00 + MO Center= -1.3D-11, 3.0D-12, -1.2D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.694389 4 O py 83 -0.694384 5 O py + 75 0.155940 4 O d -1 89 0.155939 5 O d -1 + 28 0.071371 1 Zn d -1 33 -0.066534 1 Zn d -1 + + Vector 37 Occ=0.000000D+00 E=-5.751730D+00 + MO Center= -2.1D-07, 6.3D-12, 1.2D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -0.487702 4 O py 83 -0.487708 5 O py + 41 0.484997 2 O py 55 0.484997 3 O py + 75 -0.113128 4 O d -1 89 0.113129 5 O d -1 + 46 -0.112235 2 O d -2 60 0.112235 3 O d -2 + 17 0.031744 1 Zn py + + Vector 38 Occ=0.000000D+00 E=-5.747077D+00 + MO Center= 2.1D-07, 4.6D-12, -1.5D-11, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.694440 2 O py 55 -0.694440 3 O py + 46 -0.155704 2 O d -2 60 -0.155704 3 O d -2 + 27 -0.071608 1 Zn d -2 32 0.066539 1 Zn d -2 + + Vector 39 Occ=0.000000D+00 E=-5.745696D+00 + MO Center= -6.3D-09, -1.5D-11, -2.1D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.648672 2 O pz 56 -0.648672 3 O pz + 68 -0.254190 4 O px 82 0.254190 5 O px + 49 0.144097 2 O d 1 63 0.144097 3 O d 1 + 30 0.091014 1 Zn d 1 35 -0.088517 1 Zn d 1 + 77 0.053645 4 O d 1 91 0.053645 5 O d 1 + + Vector 40 Occ=0.000000D+00 E=-5.679975D+00 + MO Center= 1.5D-08, -8.6D-09, 1.3D-09, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.955075 1 Zn pz 42 -0.524975 2 O pz + 56 -0.524975 3 O pz 15 -0.512284 1 Zn pz + 98 0.280439 6 O pz 112 0.280439 7 O pz + 12 0.231622 1 Zn pz 67 0.197954 4 O s + 81 -0.197954 5 O s 49 -0.121863 2 O d 1 + + Vector 41 Occ=0.000000D+00 E=-5.679106D+00 + MO Center= 3.6D-10, -9.4D-09, 3.0D-08, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.994424 1 Zn px 13 -0.536091 1 Zn px + 68 -0.506938 4 O px 82 -0.506938 5 O px + 96 0.293967 6 O px 110 0.293967 7 O px + 10 0.243689 1 Zn px 39 -0.209073 2 O s + 53 0.209073 3 O s 43 0.119189 2 O px + + Vector 42 Occ=0.000000D+00 E=-5.630293D+00 + MO Center= 3.8D-09, 2.7D-09, 8.8D-09, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.138288 1 Zn py 14 -0.648957 1 Zn py + 41 -0.386181 2 O py 55 -0.386181 3 O py + 69 -0.372799 4 O py 83 -0.372799 5 O py + 11 0.296147 1 Zn py 95 -0.179255 6 O s + 109 0.179255 7 O s 94 -0.160802 6 O s + + Vector 43 Occ=0.000000D+00 E=-5.583150D+00 + MO Center= -5.1D-12, -7.3D-08, -2.6D-11, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.696910 6 O pz 112 -0.696910 7 O pz + 103 -0.144980 6 O d -1 117 -0.144980 7 O d -1 + 33 0.072604 1 Zn d -1 28 -0.051326 1 Zn d -1 + 101 -0.025925 6 O pz 115 0.025925 7 O pz + + Vector 44 Occ=0.000000D+00 E=-5.583015D+00 + MO Center= -1.4D-11, -6.7D-08, -1.2D-11, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.696928 6 O px 110 -0.696928 7 O px + 102 -0.144963 6 O d -2 116 -0.144963 7 O d -2 + 32 0.072558 1 Zn d -2 27 -0.051610 1 Zn d -2 + 99 -0.025942 6 O px 113 0.025942 7 O px + + Vector 45 Occ=0.000000D+00 E=-5.543630D+00 + MO Center= 2.5D-10, 8.3D-08, 7.7D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.740321 1 Zn pz 98 -0.621543 6 O pz + 112 -0.621543 7 O pz 15 -0.412709 1 Zn pz + 12 0.187740 1 Zn pz 42 -0.153780 2 O pz + 56 -0.153780 3 O pz 103 0.132377 6 O d -1 + 117 -0.132377 7 O d -1 66 0.121943 4 O s + + Vector 46 Occ=0.000000D+00 E=-5.541573D+00 + MO Center= 2.3D-10, 7.7D-08, 7.1D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.771642 1 Zn px 96 -0.615878 6 O px + 110 -0.615878 7 O px 13 -0.432092 1 Zn px + 10 0.197556 1 Zn px 68 -0.155698 4 O px + 82 -0.155698 5 O px 102 0.131160 6 O d -2 + 116 -0.131160 7 O d -2 38 -0.124582 2 O s + + Vector 47 Occ=0.000000D+00 E=-4.941696D+00 + MO Center= 9.1D-12, 1.9D-11, -2.0D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.585359 4 O s 80 -0.585353 5 O s + 70 -0.505902 4 O pz 84 -0.505897 5 O pz + 65 0.189692 4 O s 79 -0.189690 5 O s + 76 -0.166382 4 O d 0 90 0.166381 5 O d 0 + 67 -0.134396 4 O s 81 0.134395 5 O s + + Vector 48 Occ=0.000000D+00 E=-4.941497D+00 + MO Center= -1.6D-08, 1.7D-11, 2.0D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.574480 4 O s 80 0.574485 5 O s + 70 -0.506420 4 O pz 84 0.506424 5 O pz + 65 0.184914 4 O s 79 0.184916 5 O s + 67 -0.183568 4 O s 81 -0.183569 5 O s + 34 0.159882 1 Zn d 0 76 -0.160142 4 O d 0 + + Vector 49 Occ=0.000000D+00 E=-4.938215D+00 + MO Center= -4.0D-06, 1.9D-11, 1.9D-11, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.584879 2 O s 52 -0.584880 3 O s + 40 0.506252 2 O px 54 0.506253 3 O px + 37 0.189574 2 O s 51 -0.189574 3 O s + 50 -0.144003 2 O d 2 64 0.144003 3 O d 2 + 39 -0.134062 2 O s 53 0.134062 3 O s + + Vector 50 Occ=0.000000D+00 E=-4.937797D+00 + MO Center= 4.0D-06, 1.9D-11, 3.2D-08, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.576816 2 O s 52 0.576815 3 O s + 40 0.506604 2 O px 54 -0.506603 3 O px + 39 -0.196328 2 O s 53 -0.196328 3 O s + 37 0.185087 2 O s 51 0.185087 3 O s + 36 0.151594 1 Zn d 2 50 -0.138567 2 O d 2 + + Vector 51 Occ=0.000000D+00 E=-4.850824D+00 + MO Center= 2.4D-11, -2.0D-06, 2.7D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.589201 6 O s 108 0.589202 7 O s + 97 0.515911 6 O py 111 -0.515912 7 O py + 93 0.188487 6 O s 95 -0.188749 6 O s + 107 0.188487 7 O s 109 -0.188749 7 O s + 36 -0.145855 1 Zn d 2 106 0.130251 6 O d 2 + + Vector 52 Occ=0.000000D+00 E=-4.849091D+00 + MO Center= 2.4D-11, 2.0D-06, 2.6D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.574270 6 O s 108 -0.574269 7 O s + 97 0.516331 6 O py 111 0.516330 7 O py + 93 0.187232 6 O s 107 -0.187232 7 O s + 106 0.131287 6 O d 2 120 -0.131287 7 O d 2 + 95 -0.118110 6 O s 109 0.118110 7 O s + + Vector 53 Occ=0.000000D+00 E=-3.722732D+00 + MO Center= -2.8D-09, -2.3D-08, -1.6D-08, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.966440 6 O s 109 0.966440 7 O s + 94 -0.782705 6 O s 108 -0.782705 7 O s + 67 -0.589895 4 O s 81 -0.589895 5 O s + 100 -0.589479 6 O py 114 0.589479 7 O py + 31 0.531232 1 Zn d 2 39 -0.461360 2 O s + + Vector 54 Occ=0.000000D+00 E=-3.696674D+00 + MO Center= -3.1D-08, -3.4D-10, -6.3D-08, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.983052 2 O s 53 0.983052 3 O s + 67 -0.917309 4 O s 81 -0.917309 5 O s + 38 -0.750956 2 O s 52 -0.750956 3 O s + 66 0.699206 4 O s 80 0.699206 5 O s + 29 0.581218 1 Zn d 0 43 -0.565376 2 O px + + Vector 55 Occ=0.000000D+00 E=-3.673521D+00 + MO Center= -2.4D-10, -4.6D-10, 7.6D-08, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.761902 4 O s 81 -1.761902 5 O s + 18 1.738804 1 Zn pz 66 -1.051070 4 O s + 80 1.051070 5 O s 73 1.000654 4 O pz + 87 1.000654 5 O pz 70 -0.318881 4 O pz + 84 -0.318881 5 O pz 15 -0.303277 1 Zn pz + + Vector 56 Occ=0.000000D+00 E=-3.670518D+00 + MO Center= 3.4D-08, -4.1D-10, -4.9D-10, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.760701 2 O s 53 1.760701 3 O s + 16 1.736453 1 Zn px 38 1.050783 2 O s + 52 -1.050783 3 O s 43 0.999942 2 O px + 57 0.999942 3 O px 40 -0.318634 2 O px + 54 -0.318634 3 O px 13 -0.303794 1 Zn px + + Vector 57 Occ=0.000000D+00 E=-3.639003D+00 + MO Center= -1.6D-10, 2.0D-08, -5.2D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -1.529711 6 O s 109 1.529711 7 O s + 17 1.409749 1 Zn py 94 0.986909 6 O s + 108 -0.986909 7 O s 100 0.899873 6 O py + 114 0.899873 7 O py 14 -0.324378 1 Zn py + 97 -0.323911 6 O py 111 -0.323911 7 O py + + Vector 58 Occ=0.000000D+00 E=-3.420714D+00 + MO Center= 2.9D-11, 2.2D-09, 1.7D-09, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.459129 1 Zn s 3 -1.568159 1 Zn s + 39 -1.069222 2 O s 53 -1.069222 3 O s + 67 -1.066671 4 O s 81 -1.066671 5 O s + 2 0.935492 1 Zn s 95 -0.926353 6 O s + 109 -0.926353 7 O s 38 0.651434 2 O s + + Vector 59 Occ=0.000000D+00 E=-3.262818D+00 + MO Center= -1.9D-11, -9.2D-10, -1.2D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.098363 1 Zn d -1 28 -0.428992 1 Zn d -1 + 69 0.165287 4 O py 83 -0.165287 5 O py + 98 -0.153884 6 O pz 112 0.153884 7 O pz + 23 0.080691 1 Zn d -1 75 -0.080948 4 O d -1 + 89 -0.080948 5 O d -1 103 -0.072592 6 O d -1 + + Vector 60 Occ=0.000000D+00 E=-3.260868D+00 + MO Center= -3.4D-10, -9.4D-10, -4.3D-11, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.098948 1 Zn d -2 27 -0.429737 1 Zn d -2 + 41 -0.164768 2 O py 55 0.164768 3 O py + 96 -0.154085 6 O px 110 0.154085 7 O px + 22 0.081140 1 Zn d -2 46 -0.080404 2 O d -2 + 60 -0.080404 3 O d -2 102 -0.072809 6 O d -2 + + Vector 61 Occ=0.000000D+00 E=-3.228769D+00 + MO Center= -3.4D-10, -2.5D-11, -1.3D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.048403 1 Zn d 1 30 -0.426597 1 Zn d 1 + 42 0.172665 2 O pz 56 -0.172665 3 O pz + 68 -0.173412 4 O px 82 0.173412 5 O px + 77 -0.088106 4 O d 1 91 -0.088106 5 O d 1 + 49 -0.087296 2 O d 1 63 -0.087296 3 O d 1 + + Vector 62 Occ=0.000000D+00 E=-2.786379D+00 + MO Center= -1.6D-09, 4.9D-11, -3.2D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -0.510953 4 O py 86 -0.510953 5 O py + 44 0.508324 2 O py 58 0.508324 3 O py + 41 -0.312578 2 O py 55 -0.312578 3 O py + 69 0.313884 4 O py 83 0.313884 5 O py + 75 -0.249494 4 O d -1 89 0.249494 5 O d -1 + + Vector 63 Occ=0.000000D+00 E=-2.727973D+00 + MO Center= -3.0D-10, -3.2D-09, -5.0D-09, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.562340 4 O px 85 0.562340 5 O px + 99 -0.453499 6 O px 113 -0.453499 7 O px + 68 -0.334005 4 O px 82 -0.334005 5 O px + 96 0.281646 6 O px 110 0.281646 7 O px + 77 -0.272627 4 O d 1 91 0.272627 5 O d 1 + + Vector 64 Occ=0.000000D+00 E=-2.726688D+00 + MO Center= -2.3D-09, -3.1D-09, -3.7D-10, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.561634 2 O pz 59 0.561634 3 O pz + 101 -0.454834 6 O pz 115 -0.454834 7 O pz + 42 -0.333583 2 O pz 56 -0.333583 3 O pz + 98 0.282217 6 O pz 112 0.282217 7 O pz + 49 0.271507 2 O d 1 63 -0.271507 3 O d 1 + + Vector 65 Occ=0.000000D+00 E=-2.533331D+00 + MO Center= 1.7D-09, -2.5D-11, 3.8D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.489291 2 O pz 59 -0.489291 3 O pz + 71 0.491621 4 O px 85 -0.491621 5 O px + 77 -0.323389 4 O d 1 91 -0.323389 5 O d 1 + 49 0.321033 2 O d 1 63 0.321033 3 O d 1 + 42 -0.311020 2 O pz 56 0.311020 3 O pz + + Vector 66 Occ=0.000000D+00 E=-2.508113D+00 + MO Center= -2.1D-11, 9.5D-10, 6.9D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.565281 4 O py 86 -0.565281 5 O py + 101 0.424289 6 O pz 115 -0.424289 7 O pz + 75 0.351312 4 O d -1 89 0.351312 5 O d -1 + 69 -0.335275 4 O py 83 0.335275 5 O py + 98 -0.281709 6 O pz 112 0.281709 7 O pz + + Vector 67 Occ=0.000000D+00 E=-2.505943D+00 + MO Center= 3.0D-10, 7.6D-10, -4.7D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.564689 2 O py 58 -0.564689 3 O py + 99 -0.425777 6 O px 113 0.425777 7 O px + 46 -0.349970 2 O d -2 60 -0.349970 3 O d -2 + 41 -0.335044 2 O py 55 0.335044 3 O py + 96 0.282152 6 O px 110 -0.282152 7 O px + + Vector 68 Occ=0.000000D+00 E=-2.480837D+00 + MO Center= -1.5D-09, 4.9D-11, -3.7D-09, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.077585 1 Zn d 2 95 1.739607 6 O s + 109 1.739607 7 O s 34 1.177955 1 Zn d 0 + 39 -0.856813 2 O s 53 -0.856813 3 O s + 67 -0.832266 4 O s 81 -0.832266 5 O s + 94 -0.510225 6 O s 108 -0.510225 7 O s + + Vector 69 Occ=0.000000D+00 E=-2.378886D+00 + MO Center= -2.2D-09, -2.5D-09, -4.8D-09, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.020614 1 Zn d 0 67 -1.493791 4 O s + 81 -1.493791 5 O s 39 1.475458 2 O s + 53 1.475458 3 O s 36 -1.137329 1 Zn d 2 + 66 0.416181 4 O s 80 0.416181 5 O s + 38 -0.411372 2 O s 52 -0.411372 3 O s + + Vector 70 Occ=0.000000D+00 E=-2.342919D+00 + MO Center= 8.5D-10, 7.2D-10, 2.8D-09, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.145831 1 Zn py 95 -0.811751 6 O s + 109 0.811751 7 O s 44 -0.514173 2 O py + 58 -0.514173 3 O py 72 -0.510805 4 O py + 86 -0.510805 5 O py 94 0.464097 6 O s + 108 -0.464097 7 O s 14 -0.380981 1 Zn py + + Vector 71 Occ=0.000000D+00 E=-2.324548D+00 + MO Center= 4.4D-10, 1.2D-09, -1.3D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.078732 1 Zn pz 67 0.805870 4 O s + 81 -0.805870 5 O s 101 -0.519739 6 O pz + 115 -0.519739 7 O pz 66 -0.443825 4 O s + 80 0.443825 5 O s 45 -0.430615 2 O pz + 59 -0.430615 3 O pz 15 -0.332093 1 Zn pz + + Vector 72 Occ=0.000000D+00 E=-2.323197D+00 + MO Center= -7.3D-10, 1.2D-09, 1.1D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.084179 1 Zn px 39 -0.808519 2 O s + 53 0.808519 3 O s 99 -0.521748 6 O px + 113 -0.521748 7 O px 38 0.444621 2 O s + 52 -0.444621 3 O s 71 -0.429939 4 O px + 85 -0.429939 5 O px 13 -0.334992 1 Zn px + + Vector 73 Occ=0.000000D+00 E=-2.216934D+00 + MO Center= 1.8D-10, 9.5D-10, -9.2D-08, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.651051 4 O d -2 88 0.651051 5 O d -2 + 32 0.398287 1 Zn d -2 99 -0.298294 6 O px + 113 0.298294 7 O px 44 -0.225575 2 O py + 58 0.225575 3 O py 102 0.143551 6 O d -2 + 116 0.143551 7 O d -2 96 0.131051 6 O px + + Vector 74 Occ=0.000000D+00 E=-2.213873D+00 + MO Center= -4.0D-08, 8.7D-10, 3.0D-10, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.649877 2 O d -1 61 0.649877 3 O d -1 + 33 0.403470 1 Zn d -1 101 -0.301232 6 O pz + 115 0.301232 7 O pz 72 0.226502 4 O py + 86 -0.226502 5 O py 103 0.145648 6 O d -1 + 117 0.145648 7 O d -1 98 0.132325 6 O pz + + Vector 75 Occ=0.000000D+00 E=-2.177258D+00 + MO Center= 4.9D-12, 7.1D-12, 9.1D-08, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.707093 4 O d -2 88 -0.707093 5 O d -2 + + Vector 76 Occ=0.000000D+00 E=-2.175922D+00 + MO Center= 4.0D-13, 6.3D-11, -1.1D-08, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.702919 4 O d 2 92 -0.702919 5 O d 2 + 49 0.058398 2 O d 1 63 -0.058398 3 O d 1 + 103 0.043058 6 O d -1 117 -0.043058 7 O d -1 + 101 -0.027907 6 O pz 115 -0.027907 7 O pz + + Vector 77 Occ=0.000000D+00 E=-2.173580D+00 + MO Center= 3.9D-08, 5.6D-12, 3.5D-11, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.707093 2 O d -1 61 -0.707093 3 O d -1 + + Vector 78 Occ=0.000000D+00 E=-2.172315D+00 + MO Center= -5.3D-09, 5.9D-11, 7.7D-12, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.606125 2 O d 0 62 -0.606125 3 O d 0 + 50 0.355952 2 O d 2 64 -0.355952 3 O d 2 + 77 0.059016 4 O d 1 91 -0.059016 5 O d 1 + 102 -0.043004 6 O d -2 116 0.043004 7 O d -2 + 99 0.027347 6 O px 113 0.027347 7 O px + + Vector 79 Occ=0.000000D+00 E=-2.115579D+00 + MO Center= 8.0D-09, -2.3D-08, 1.7D-08, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.640488 1 Zn d 0 39 0.472755 2 O s + 53 0.472755 3 O s 67 -0.465508 4 O s + 81 -0.465508 5 O s 104 0.406997 6 O d 0 + 118 0.406997 7 O d 0 36 -0.383826 1 Zn d 2 + 78 0.359208 4 O d 2 92 0.359208 5 O d 2 + + Vector 80 Occ=0.000000D+00 E=-2.107820D+00 + MO Center= -2.1D-10, -3.7D-08, -4.7D-10, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.702667 1 Zn d 1 105 0.563464 6 O d 1 + 119 0.563464 7 O d 1 45 0.360699 2 O pz + 59 -0.360699 3 O pz 71 -0.357425 4 O px + 85 0.357425 5 O px 49 0.252958 2 O d 1 + 63 0.252958 3 O d 1 77 0.252755 4 O d 1 + + Vector 81 Occ=0.000000D+00 E=-2.035639D+00 + MO Center= -3.2D-11, 2.3D-08, -7.4D-11, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 0.608000 6 O d 0 118 -0.608000 7 O d 0 + 106 -0.350349 6 O d 2 120 0.350349 7 O d 2 + 75 -0.059980 4 O d -1 89 0.059980 5 O d -1 + 46 -0.058925 2 O d -2 60 0.058925 3 O d -2 + + Vector 82 Occ=0.000000D+00 E=-2.034571D+00 + MO Center= 3.8D-12, 2.5D-08, 9.2D-12, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.707107 6 O d 1 119 -0.707107 7 O d 1 + + Vector 83 Occ=0.000000D+00 E=-1.948678D+00 + MO Center= -2.4D-08, -1.1D-09, -1.4D-07, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.672831 1 Zn s 4 0.556724 1 Zn s + 3 -0.550639 1 Zn s 76 -0.527845 4 O d 0 + 90 -0.527845 5 O d 0 67 -0.350528 4 O s + 81 -0.350528 5 O s 50 -0.345438 2 O d 2 + 64 -0.345438 3 O d 2 95 -0.344996 6 O s + + Vector 84 Occ=0.000000D+00 E=-1.941935D+00 + MO Center= -2.5D-08, 1.1D-08, -4.5D-08, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.519308 1 Zn d 1 77 0.418129 4 O d 1 + 91 0.418129 5 O d 1 49 0.415247 2 O d 1 + 63 0.415247 3 O d 1 105 -0.376351 6 O d 1 + 119 -0.376351 7 O d 1 45 0.124847 2 O pz + 59 -0.124847 3 O pz 71 -0.118288 4 O px + + Vector 85 Occ=0.000000D+00 E=-1.935256D+00 + MO Center= 2.2D-08, -1.9D-08, -3.3D-07, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.832623 1 Zn pz 76 0.575030 4 O d 0 + 90 -0.575030 5 O d 0 67 0.378396 4 O s + 81 -0.378396 5 O s 73 0.328016 4 O pz + 87 0.328016 5 O pz 49 -0.320748 2 O d 1 + 63 0.320748 3 O d 1 15 -0.243858 1 Zn pz + + Vector 86 Occ=0.000000D+00 E=-1.932946D+00 + MO Center= -3.9D-05, -1.9D-08, 3.9D-08, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.822270 1 Zn px 50 -0.498306 2 O d 2 + 64 0.498320 3 O d 2 39 -0.375923 2 O s + 53 0.375927 3 O s 77 0.328634 4 O d 1 + 91 -0.328634 5 O d 1 43 0.325776 2 O px + 57 0.325781 3 O px 48 0.281142 2 O d 0 + + Vector 87 Occ=0.000000D+00 E=-1.932927D+00 + MO Center= 3.9D-05, 6.0D-10, 4.6D-07, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.447195 2 O d 2 64 0.447180 3 O d 2 + 76 -0.424250 4 O d 0 90 -0.424251 5 O d 0 + 48 -0.297033 2 O d 0 62 -0.297024 3 O d 0 + 29 0.198497 1 Zn d 0 40 0.192697 2 O px + 54 -0.192690 3 O px 43 -0.180293 2 O px + + Vector 88 Occ=0.000000D+00 E=-1.923202D+00 + MO Center= 5.4D-10, 1.6D-08, -3.5D-08, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.670327 1 Zn d -1 75 0.506102 4 O d -1 + 89 0.506102 5 O d -1 103 0.413845 6 O d -1 + 117 0.413845 7 O d -1 101 -0.324908 6 O pz + 115 0.324908 7 O pz 47 -0.210332 2 O d -1 + 61 -0.210332 3 O d -1 98 0.166483 6 O pz + + Vector 89 Occ=0.000000D+00 E=-1.921332D+00 + MO Center= -1.3D-08, 1.6D-08, 1.2D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.675521 1 Zn d -2 46 0.505890 2 O d -2 + 60 0.505890 3 O d -2 102 0.416317 6 O d -2 + 116 0.416317 7 O d -2 99 -0.324821 6 O px + 113 0.324821 7 O px 74 -0.207611 4 O d -2 + 88 -0.207611 5 O d -2 96 0.166382 6 O px + + Vector 90 Occ=0.000000D+00 E=-1.906697D+00 + MO Center= 3.4D-09, -2.7D-08, 3.8D-09, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.548251 6 O d 2 120 0.548251 7 O d 2 + 36 -0.436943 1 Zn d 2 5 0.402101 1 Zn s + 95 -0.354073 6 O s 109 -0.354073 7 O s + 104 0.312368 6 O d 0 118 0.312368 7 O d 0 + 100 0.254157 6 O py 114 -0.254157 7 O py + + Vector 91 Occ=0.000000D+00 E=-1.895724D+00 + MO Center= 7.2D-09, 2.5D-08, 2.3D-08, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.414326 6 O d 2 120 -0.414326 7 O d 2 + 17 0.400118 1 Zn py 75 -0.363810 4 O d -1 + 89 0.363810 5 O d -1 46 0.351849 2 O d -2 + 60 -0.351849 3 O d -2 104 0.236641 6 O d 0 + 118 -0.236641 7 O d 0 95 -0.211771 6 O s + + Vector 92 Occ=0.000000D+00 E=-1.813963D+00 + MO Center= 8.4D-10, -1.3D-10, 2.4D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.417549 4 O d -1 89 -0.417549 5 O d -1 + 46 0.411132 2 O d -2 60 -0.411132 3 O d -2 + 72 -0.317466 4 O py 86 -0.317466 5 O py + 44 0.287575 2 O py 58 0.287575 3 O py + 104 0.082806 6 O d 0 118 -0.082806 7 O d 0 + + Vector 93 Occ=0.000000D+00 E=-1.808748D+00 + MO Center= 1.2D-09, 1.3D-10, -1.6D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.502724 4 O d 1 91 -0.502724 5 O d 1 + 71 0.495298 4 O px 85 0.495298 5 O px + 16 -0.409557 1 Zn px 50 0.165521 2 O d 2 + 64 -0.165521 3 O d 2 48 -0.150444 2 O d 0 + 62 0.150444 3 O d 0 13 0.119280 1 Zn px + + Vector 94 Occ=0.000000D+00 E=-1.806763D+00 + MO Center= -7.3D-09, 1.2D-10, 2.6D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.508804 2 O d 1 63 0.508804 3 O d 1 + 45 0.492082 2 O pz 59 0.492082 3 O pz + 18 -0.394812 1 Zn pz 76 -0.208731 4 O d 0 + 90 0.208731 5 O d 0 42 -0.115598 2 O pz + 56 -0.115598 3 O pz 15 0.114652 1 Zn pz + + Vector 95 Occ=0.000000D+00 E=-1.787909D+00 + MO Center= 1.6D-10, 2.0D-09, -1.6D-09, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.603598 1 Zn py 106 0.392747 6 O d 2 + 120 -0.392747 7 O d 2 44 -0.386154 2 O py + 58 -0.386154 3 O py 72 -0.362682 4 O py + 86 -0.362682 5 O py 46 -0.244308 2 O d -2 + 60 0.244308 3 O d -2 104 0.223373 6 O d 0 + + Vector 96 Occ=0.000000D+00 E=-1.733856D+00 + MO Center= 1.0D-08, 1.9D-11, 2.3D-08, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.417838 4 O px 85 -0.417838 5 O px + 45 0.411352 2 O pz 59 -0.411352 3 O pz + 49 -0.368253 2 O d 1 63 -0.368253 3 O d 1 + 77 0.362968 4 O d 1 91 0.362968 5 O d 1 + 68 -0.117369 4 O px 82 0.117369 5 O px + + Vector 97 Occ=0.000000D+00 E=-1.730645D+00 + MO Center= 1.2D-10, -7.0D-08, 2.6D-10, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.564921 6 O d -1 117 -0.564921 7 O d -1 + 101 0.438598 6 O pz 115 0.438598 7 O pz + 18 -0.259148 1 Zn pz 21 0.123517 1 Zn pz + 76 -0.118915 4 O d 0 90 0.118915 5 O d 0 + 98 -0.093727 6 O pz 112 -0.093727 7 O pz + + Vector 98 Occ=0.000000D+00 E=-1.730350D+00 + MO Center= 7.8D-11, -6.8D-08, 1.5D-10, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.564035 6 O d -2 116 -0.564035 7 O d -2 + 99 0.439472 6 O px 113 0.439472 7 O px + 16 -0.262979 1 Zn px 19 0.123843 1 Zn px + 50 0.119803 2 O d 2 64 -0.119803 3 O d 2 + 96 -0.094219 6 O px 110 -0.094219 7 O px + + Vector 99 Occ=0.000000D+00 E=-1.699018D+00 + MO Center= 1.4D-11, 7.2D-08, 1.1D-08, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.467590 4 O py 86 -0.467590 5 O py + 103 0.464725 6 O d -1 117 0.464725 7 O d -1 + 101 0.291479 6 O pz 115 -0.291479 7 O pz + 75 -0.287670 4 O d -1 89 -0.287670 5 O d -1 + 33 0.218317 1 Zn d -1 69 -0.134134 4 O py + + Vector 100 Occ=0.000000D+00 E=-1.697931D+00 + MO Center= 4.9D-09, 7.0D-08, 2.8D-11, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.464689 2 O py 58 -0.464689 3 O py + 102 -0.462728 6 O d -2 116 -0.462728 7 O d -2 + 99 -0.295127 6 O px 113 0.295127 7 O px + 46 0.290453 2 O d -2 60 0.290453 3 O d -2 + 32 -0.211291 1 Zn d -2 41 -0.133065 2 O py + + Vector 101 Occ=0.000000D+00 E=-1.627667D+00 + MO Center= 6.6D-10, 8.8D-10, 1.5D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.679059 1 Zn d 2 95 2.293825 6 O s + 109 2.293825 7 O s 34 1.512546 1 Zn d 0 + 39 -1.035308 2 O s 53 -1.035308 3 O s + 67 -0.998017 4 O s 81 -0.998017 5 O s + 94 -0.700127 6 O s 108 -0.700127 7 O s + + Vector 102 Occ=0.000000D+00 E=-1.571077D+00 + MO Center= 2.3D-10, 2.6D-09, 4.9D-10, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.782632 1 Zn d 0 67 -2.014981 4 O s + 81 -2.014981 5 O s 39 1.994563 2 O s + 53 1.994563 3 O s 36 -1.574162 1 Zn d 2 + 66 0.555255 4 O s 80 0.555255 5 O s + 38 -0.549827 2 O s 52 -0.549827 3 O s + + Vector 103 Occ=0.000000D+00 E=-1.460426D+00 + MO Center= 1.1D-10, 2.3D-09, 1.4D-09, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.534761 1 Zn d -1 101 -0.944202 6 O pz + 115 0.944202 7 O pz 72 0.929658 4 O py + 86 -0.929658 5 O py 98 0.274603 6 O pz + 112 -0.274603 7 O pz 69 -0.254175 4 O py + 83 0.254175 5 O py 47 -0.181316 2 O d -1 + + Vector 104 Occ=0.000000D+00 E=-1.459889D+00 + MO Center= 6.3D-10, 2.4D-09, 2.4D-10, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.534874 1 Zn d -2 99 -0.943366 6 O px + 113 0.943366 7 O px 44 -0.930909 2 O py + 58 0.930909 3 O py 96 0.274313 6 O px + 110 -0.274313 7 O px 41 0.254580 2 O py + 55 -0.254580 3 O py 27 -0.180424 1 Zn d -2 + + Vector 105 Occ=0.000000D+00 E=-1.452158D+00 + MO Center= 6.2D-10, 4.0D-10, 1.4D-09, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.663705 1 Zn d 1 45 0.972386 2 O pz + 59 -0.972386 3 O pz 71 -0.970436 4 O px + 85 0.970436 5 O px 42 -0.262594 2 O pz + 56 0.262594 3 O pz 68 0.261925 4 O px + 82 -0.261925 5 O px 105 -0.206284 6 O d 1 + + Vector 106 Occ=0.000000D+00 E=-1.220084D+00 + MO Center= -4.5D-10, -9.9D-10, -1.1D-09, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.581879 1 Zn s 39 -1.355658 2 O s + 53 -1.355658 3 O s 67 -1.350851 4 O s + 81 -1.350851 5 O s 4 -0.963216 1 Zn s + 95 -0.687296 6 O s 109 -0.687296 7 O s + 38 0.535715 2 O s 52 0.535715 3 O s + + Vector 107 Occ=0.000000D+00 E=-4.807141D-01 + MO Center= 1.7D-10, 1.2D-09, 3.5D-10, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.886443 1 Zn py 95 -1.100787 6 O s + 109 1.100787 7 O s 94 0.424925 6 O s + 108 -0.424925 7 O s 44 -0.415556 2 O py + 58 -0.415556 3 O py 72 -0.415428 4 O py + 86 -0.415428 5 O py 41 0.118869 2 O py + + Vector 108 Occ=0.000000D+00 E=-4.067567D-01 + MO Center= 1.6D-10, 3.3D-10, 1.1D-09, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.872751 1 Zn pz 67 1.098650 4 O s + 81 -1.098650 5 O s 66 -0.421449 4 O s + 80 0.421449 5 O s 101 -0.407654 6 O pz + 115 -0.407654 7 O pz 45 -0.399275 2 O pz + 59 -0.399275 3 O pz 98 0.120813 6 O pz + + Vector 109 Occ=0.000000D+00 E=-4.064310D-01 + MO Center= 4.8D-10, 3.5D-10, 3.4D-10, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.872843 1 Zn px 39 -1.098837 2 O s + 53 1.098837 3 O s 38 0.421636 2 O s + 52 -0.421636 3 O s 99 -0.407580 6 O px + 113 -0.407580 7 O px 71 -0.399086 4 O px + 85 -0.399086 5 O px 96 0.120782 6 O px + + Vector 110 Occ=0.000000D+00 E=-2.127043D-01 + MO Center= -1.5D-10, -6.6D-08, -3.9D-10, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.759741 6 O py 114 -0.759741 7 O py + 95 0.439711 6 O s 109 0.439711 7 O s + 94 -0.411004 6 O s 108 -0.411004 7 O s + 4 0.324951 1 Zn s 97 -0.287360 6 O py + 111 0.287360 7 O py 3 -0.177038 1 Zn s + + Vector 111 Occ=0.000000D+00 E=-1.666719D-01 + MO Center= 2.0D-11, 6.5D-08, 4.5D-11, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.861102 6 O py 114 0.861102 7 O py + 17 0.699928 1 Zn py 95 0.553168 6 O s + 109 -0.553168 7 O s 94 -0.456507 6 O s + 108 0.456507 7 O s 20 -0.351575 1 Zn py + 97 -0.304434 6 O py 111 -0.304434 7 O py + + Vector 112 Occ=0.000000D+00 E=-8.255252D-02 + MO Center= -9.5D-09, 3.7D-11, -2.5D-08, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.570957 4 O pz 87 -0.570957 5 O pz + 43 0.563563 2 O px 57 -0.563563 3 O px + 67 -0.284682 4 O s 81 -0.284682 5 O s + 39 0.281578 2 O s 53 0.281578 3 O s + 66 0.274471 4 O s 80 0.274471 5 O s + + Vector 113 Occ=0.000000D+00 E=-2.424444D-02 + MO Center= 3.2D-11, 4.9D-11, -1.9D-08, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.934308 4 O pz 87 0.934308 5 O pz + 18 0.835122 1 Zn pz 67 -0.425408 4 O s + 81 0.425408 5 O s 66 0.406927 4 O s + 80 -0.406927 5 O s 21 -0.339988 1 Zn pz + 70 -0.313266 4 O pz 84 -0.313266 5 O pz + + Vector 114 Occ=0.000000D+00 E=-2.297829D-02 + MO Center= -5.4D-09, 5.1D-11, 5.3D-11, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.934428 2 O px 57 0.934428 3 O px + 16 0.835316 1 Zn px 39 0.425043 2 O s + 53 -0.425043 3 O s 38 -0.406784 2 O s + 52 0.406784 3 O s 19 -0.339705 1 Zn px + 40 -0.313334 2 O px 54 -0.313334 3 O px + + Vector 115 Occ=0.000000D+00 E= 6.050037D-03 + MO Center= 1.5D-08, 1.2D-09, 4.4D-08, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.125758 1 Zn s 43 0.634373 2 O px + 57 -0.634373 3 O px 73 -0.627392 4 O pz + 87 0.627393 5 O pz 3 -0.535216 1 Zn s + 2 0.298247 1 Zn s 38 -0.267014 2 O s + 39 0.267524 2 O s 52 -0.267014 3 O s + + Vector 116 Occ=0.000000D+00 E= 9.257988D-01 + MO Center= 4.5D-11, 7.1D-11, 9.7D-11, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.419287 1 Zn s 5 1.407997 1 Zn s + 4 -0.469992 1 Zn s 39 -0.123860 2 O s + 53 -0.123860 3 O s 67 -0.123789 4 O s + 81 -0.123789 5 O s 95 -0.088473 6 O s + 109 -0.088473 7 O s 3 0.068360 1 Zn s + + Vector 117 Occ=0.000000D+00 E= 5.046944D+01 + MO Center= 1.9D-14, -1.3D-15, -8.4D-11, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.158188 1 Zn pz 12 0.673945 1 Zn pz + 15 -0.413941 1 Zn pz 18 0.255164 1 Zn pz + 67 0.092973 4 O s 81 -0.092973 5 O s + 73 0.059284 4 O pz 87 0.059284 5 O pz + 45 -0.026316 2 O pz 59 -0.026316 3 O pz + + Vector 118 Occ=0.000000D+00 E= 5.048525D+01 + MO Center= 2.3D-14, -8.6D-11, -6.1D-15, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.158390 1 Zn py 11 0.675258 1 Zn py + 14 -0.416139 1 Zn py 17 0.244329 1 Zn py + 95 -0.087076 6 O s 109 0.087076 7 O s + 100 0.060645 6 O py 114 0.060645 7 O py + 94 0.028908 6 O s 108 -0.028908 7 O s + + Vector 119 Occ=0.000000D+00 E= 5.057951D+01 + MO Center= -3.6D-11, 7.2D-15, -4.5D-15, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.158199 1 Zn px 10 0.673998 1 Zn px + 13 -0.413631 1 Zn px 16 0.254832 1 Zn px + 39 -0.092848 2 O s 53 0.092848 3 O s + 43 0.059201 2 O px 57 0.059201 3 O px + 71 -0.026279 4 O px 85 -0.026279 5 O px + + Vector 120 Occ=0.000000D+00 E= 7.010348D+01 + MO Center= 3.6D-11, 8.5D-11, 8.3D-11, r^2= 5.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.507937 1 Zn s 2 1.415879 1 Zn s + 3 -0.929975 1 Zn s 4 0.422223 1 Zn s + 39 -0.096657 2 O s 53 -0.096657 3 O s + 67 -0.096618 4 O s 81 -0.096618 5 O s + 43 0.066243 2 O px 57 -0.066243 3 O px + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-3.477167D+02 - MO Center= 2.0D-10, 9.0D-11, -1.2D-11, r^2= 9.8D-04 + + Vector 1 Occ=1.000000D+00 E=-2.664165D+01 + MO Center= -8.3D-12, -1.1D-13, -9.1D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.995303 1 Zn s - - Vector 2 Occ=1.000000D+00 E=-4.246481D+01 - MO Center= 2.3D-07, 1.4D-07, -1.8D-08, r^2= 1.7D-02 + 65 0.702153 4 O s 79 0.702121 5 O s + + Vector 2 Occ=1.000000D+00 E=-2.664161D+01 + MO Center= -4.6D-14, -1.1D-13, 9.1D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.046094 1 Zn s 1 -0.341069 1 Zn s - - Vector 3 Occ=1.000000D+00 E=-3.742327D+01 - MO Center= 1.0D-08, 4.5D-09, 1.6D-08, r^2= 1.4D-02 + 65 0.702234 4 O s 79 -0.702266 5 O s + + Vector 3 Occ=1.000000D+00 E=-2.663709D+01 + MO Center= -3.6D-05, -1.1D-13, 2.1D-11, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.993244 1 Zn pz - - Vector 4 Occ=1.000000D+00 E=-3.741751D+01 - MO Center= -2.2D-07, 4.5D-09, -5.1D-10, r^2= 1.4D-02 + 37 0.702131 2 O s 51 0.702144 3 O s + + Vector 4 Occ=1.000000D+00 E=-2.663704D+01 + MO Center= 3.6D-05, -1.1D-13, -1.1D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.993279 1 Zn px - - Vector 5 Occ=1.000000D+00 E=-3.741738D+01 - MO Center= 7.7D-09, -1.3D-07, -4.9D-10, r^2= 1.4D-02 + 37 0.702257 2 O s 51 -0.702245 3 O s + + Vector 5 Occ=1.000000D+00 E=-2.649570D+01 + MO Center= -3.8D-14, -7.2D-05, -9.0D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.993289 1 Zn py - - Vector 6 Occ=1.000000D+00 E=-1.938522D+01 - MO Center= 8.2D-09, -8.5D-10, -1.7D+00, r^2= 1.1D+00 + 93 0.702171 6 O s 107 0.702195 7 O s + + Vector 6 Occ=1.000000D+00 E=-2.649564D+01 + MO Center= -3.8D-14, 7.2D-05, -9.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.951197 4 O s 74 0.270631 5 O s - 61 -0.037403 4 O s - - Vector 7 Occ=1.000000D+00 E=-1.938521D+01 - MO Center= 1.9D-09, -1.0D-09, 1.7D+00, r^2= 1.1D+00 + 93 0.702308 6 O s 107 -0.702284 7 O s + + Vector 7 Occ=1.000000D+00 E=-2.092865D+01 + MO Center= -1.2D-09, -1.3D-09, -1.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.951198 5 O s 60 -0.270635 4 O s - 75 -0.037433 5 O s - - Vector 8 Occ=1.000000D+00 E=-1.931578D+01 - MO Center= 2.0D+00, 4.3D-09, -1.1D-09, r^2= 1.5D-02 + 2 1.217807 1 Zn s 1 0.477162 1 Zn s + 3 0.049474 1 Zn s + + Vector 8 Occ=1.000000D+00 E=-1.908822D+01 + MO Center= 9.0D-10, -5.9D-10, -5.8D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.989753 2 O s 33 -0.036096 2 O s - - Vector 9 Occ=1.000000D+00 E=-1.931513D+01 - MO Center= -2.0D+00, 4.3D-09, -5.9D-10, r^2= 1.5D-02 + 10 1.049288 1 Zn px 7 0.099433 1 Zn px + 16 0.026493 1 Zn px + + Vector 9 Occ=0.000000D+00 E=-1.871672D+01 + MO Center= -4.5D-10, -7.3D-10, 2.8D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.989753 3 O s 47 -0.036099 3 O s - - Vector 10 Occ=1.000000D+00 E=-1.927852D+01 - MO Center= -5.8D-08, 1.7D+00, -1.5D-09, r^2= 1.4D+00 + 12 1.043176 1 Zn pz 9 0.099803 1 Zn pz + + Vector 10 Occ=0.000000D+00 E=-1.871068D+01 + MO Center= -4.5D-10, 2.7D-10, -7.2D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.947241 6 O s 102 0.286998 7 O s - 89 -0.034243 6 O s - - Vector 11 Occ=1.000000D+00 E=-1.927849D+01 - MO Center= -8.3D-09, -1.7D+00, -1.4D-09, r^2= 1.4D+00 + 11 1.043643 1 Zn py 8 0.099824 1 Zn py + + Vector 11 Occ=0.000000D+00 E=-1.572845D+01 + MO Center= 3.5D-10, 1.9D-10, 3.5D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.947250 7 O s 88 -0.287029 6 O s - 103 -0.034197 7 O s - - Vector 12 Occ=1.000000D+00 E=-4.986269D+00 - MO Center= 8.4D-06, 2.5D-06, -3.3D-07, r^2= 1.5D-01 + 26 0.855194 1 Zn d 2 24 -0.602814 1 Zn d 0 + 31 -0.130986 1 Zn d 2 29 0.095665 1 Zn d 0 + 39 0.049044 2 O s 53 0.049044 3 O s + 43 -0.035353 2 O px 57 0.035353 3 O px + 67 -0.028749 4 O s 81 -0.028749 5 O s + + Vector 12 Occ=0.000000D+00 E=-1.572524D+01 + MO Center= 4.6D-10, 1.3D-14, 5.9D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.088674 1 Zn s 2 -0.477589 1 Zn s - 1 0.129241 1 Zn s - - Vector 13 Occ=1.000000D+00 E=-3.370884D+00 - MO Center= 3.5D-06, 9.2D-07, 1.2D-07, r^2= 1.7D-01 + 25 1.038828 1 Zn d 1 30 -0.129125 1 Zn d 1 + 35 0.037790 1 Zn d 1 + + Vector 13 Occ=0.000000D+00 E=-1.572054D+01 + MO Center= 4.6D-10, 5.9D-10, 2.5D-14, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.074761 1 Zn pz 8 -0.409767 1 Zn pz - - Vector 14 Occ=1.000000D+00 E=-3.359699D+00 - MO Center= -3.1D-06, 9.1D-07, -7.9D-08, r^2= 1.7D-01 + 22 1.038930 1 Zn d -2 27 -0.129737 1 Zn d -2 + 32 0.040199 1 Zn d -2 + + Vector 14 Occ=0.000000D+00 E=-1.567067D+01 + MO Center= 2.7D-12, 8.5D-10, 6.8D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.074569 1 Zn px 6 -0.409627 1 Zn px - - Vector 15 Occ=1.000000D+00 E=-3.356276D+00 - MO Center= 3.3D-06, -1.1D-06, -5.0D-08, r^2= 1.7D-01 + 24 0.854782 1 Zn d 0 26 0.601070 1 Zn d 2 + 29 -0.128711 1 Zn d 0 31 -0.087245 1 Zn d 2 + 67 0.040044 4 O s 81 0.040044 5 O s + 73 0.029490 4 O pz 87 -0.029490 5 O pz + 95 -0.028541 6 O s 109 -0.028541 7 O s + + Vector 15 Occ=0.000000D+00 E=-1.564888D+01 + MO Center= -4.0D-14, 7.4D-10, 7.3D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.074506 1 Zn py 7 -0.409580 1 Zn py - - Vector 16 Occ=1.000000D+00 E=-1.072923D+00 - MO Center= 5.1D-05, 8.2D-07, -1.5D-03, r^2= 4.2D+00 + 23 1.038471 1 Zn d -1 28 -0.127921 1 Zn d -1 + 33 0.039605 1 Zn d -1 + + Vector 16 Occ=0.000000D+00 E=-1.049550D+01 + MO Center= -3.3D-09, -6.0D-09, -6.3D-09, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.465239 4 O s 75 0.464861 5 O s - 62 0.288115 4 O s 76 0.287885 5 O s - 60 0.221501 4 O s 74 0.221321 5 O s - 4 0.070134 1 Zn s 3 -0.052924 1 Zn s - 17 0.052106 1 Zn d 0 65 0.031109 4 O pz - - Vector 17 Occ=1.000000D+00 E=-1.068037D+00 - MO Center= 2.4D-05, 1.1D-06, 1.5D-03, r^2= 4.2D+00 + 2 2.119324 1 Zn s 3 -1.859186 1 Zn s + 1 0.422178 1 Zn s 4 -0.396876 1 Zn s + 67 0.060898 4 O s 81 0.060898 5 O s + 39 0.060510 2 O s 53 0.060510 3 O s + 95 0.043993 6 O s 109 0.043993 7 O s + + Vector 17 Occ=0.000000D+00 E=-9.818533D+00 + MO Center= 2.8D-09, -6.4D-10, -6.4D-10, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.470484 4 O s 75 -0.470853 5 O s - 62 0.290406 4 O s 76 -0.290638 5 O s - 60 0.224087 4 O s 74 -0.224263 5 O s - 11 0.042590 1 Zn pz 14 -0.040757 1 Zn pz - 65 0.027189 4 O pz 79 0.027215 5 O pz - - Vector 18 Occ=1.000000D+00 E=-9.226495D-01 - MO Center= 8.4D-02, -3.1D-05, -2.6D-06, r^2= 4.1D+00 + 13 1.330488 1 Zn px 10 -0.946819 1 Zn px + 16 0.067240 1 Zn px 7 -0.062794 1 Zn px + + Vector 18 Occ=0.000000D+00 E=-9.814725D+00 + MO Center= -3.4D-10, -6.3D-10, 5.4D-09, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.421725 2 O s 47 0.401771 3 O s - 34 0.303652 2 O s 48 0.289512 3 O s - 32 0.208343 2 O s 46 0.198505 3 O s - 4 0.116381 1 Zn s 89 0.099311 6 O s - 103 0.099347 7 O s 3 -0.073337 1 Zn s - - Vector 19 Occ=1.000000D+00 E=-9.131300D-01 - MO Center= -8.2D-02, 5.5D-06, -3.3D-06, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 -0.444501 3 O s 33 0.426086 2 O s - 48 -0.316023 3 O s 34 0.302768 2 O s - 46 -0.219381 3 O s 32 0.210275 2 O s - 12 0.076835 1 Zn px 9 -0.053620 1 Zn px - 49 -0.032952 3 O px 35 -0.031220 2 O px - - Vector 20 Occ=1.000000D+00 E=-8.813086D-01 - MO Center= -1.5D-03, -1.7D-02, -3.2D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 0.416478 7 O s 89 0.412620 6 O s - 104 0.314908 7 O s 90 0.312097 6 O s - 102 0.207126 7 O s 88 0.205216 6 O s - 47 -0.109638 3 O s 33 -0.108168 2 O s - 19 -0.097820 1 Zn d 2 48 -0.093116 3 O s - - Vector 21 Occ=1.000000D+00 E=-8.794690D-01 - MO Center= 3.0D-05, 1.7D-02, -1.8D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.435252 6 O s 103 -0.431579 7 O s - 90 0.319392 6 O s 104 -0.316596 7 O s - 88 0.215815 6 O s 102 -0.213985 7 O s - 13 0.069026 1 Zn py 10 -0.043402 1 Zn py - - Vector 22 Occ=1.000000D+00 E=-6.359720D-01 - MO Center= 5.3D-05, 1.8D-06, -4.1D-05, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.760850 1 Zn d 0 22 0.270837 1 Zn d 0 - 65 0.153721 4 O pz 79 -0.153694 5 O pz - 19 -0.122020 1 Zn d 2 68 0.093972 4 O pz - 82 -0.093957 5 O pz 61 -0.073790 4 O s - 75 -0.073789 5 O s 33 0.046162 2 O s - - Vector 23 Occ=1.000000D+00 E=-6.169800D-01 - MO Center= 2.2D-05, 2.4D-07, -3.8D-06, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.804955 1 Zn d 1 23 0.295516 1 Zn d 1 - 63 0.108067 4 O px 77 -0.108063 5 O px - 66 0.080727 4 O px 80 -0.080724 5 O px - 40 -0.040537 2 O pz 54 0.040519 3 O pz - 37 -0.034088 2 O pz 51 0.034083 3 O pz - - Vector 24 Occ=1.000000D+00 E=-6.162634D-01 - MO Center= 1.1D-06, -9.5D-08, 5.6D-06, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.824805 1 Zn d -1 21 0.298750 1 Zn d -1 - 64 -0.070580 4 O py 78 0.070588 5 O py - 67 -0.058708 4 O py 81 0.058713 5 O py - 96 0.032966 6 O pz 110 -0.032966 7 O pz - 93 0.027811 6 O pz 107 -0.027814 7 O pz - - Vector 25 Occ=1.000000D+00 E=-6.072402D-01 - MO Center= 3.4D-05, 2.2D-06, -1.5D-08, r^2= 3.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.836827 1 Zn d -2 20 0.305563 1 Zn d -2 - 39 0.033213 2 O py 53 -0.033160 3 O py - 94 0.025590 6 O px 108 -0.025588 7 O px - - Vector 26 Occ=1.000000D+00 E=-5.987245D-01 - MO Center= 2.7D-04, -5.0D-06, -1.7D-06, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.786264 1 Zn d 2 24 0.284502 1 Zn d 2 - 17 0.115109 1 Zn d 0 35 -0.085737 2 O px - 49 0.085451 3 O px 33 -0.073786 2 O s - 47 -0.073808 3 O s 89 0.068603 6 O s - 103 0.068596 7 O s 38 -0.058905 2 O px - - Vector 27 Occ=1.000000D+00 E=-5.145440D-01 - MO Center= 4.6D-04, 3.0D-08, -8.6D-04, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.488890 4 O px 77 0.488669 5 O px - 66 0.298503 4 O px 80 0.298370 5 O px - 12 0.081180 1 Zn px 35 -0.053301 2 O px - 49 -0.052692 3 O px 34 -0.042138 2 O s - 48 0.041926 3 O s 33 -0.039974 2 O s - - Vector 28 Occ=1.000000D+00 E=-5.058292D-01 - MO Center= -1.6D-05, 1.6D-07, 8.7D-04, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.482776 4 O px 77 -0.483001 5 O px - 66 0.297690 4 O px 80 -0.297829 5 O px - 18 -0.243646 1 Zn d 1 23 -0.072831 1 Zn d 1 - - Vector 29 Occ=1.000000D+00 E=-4.995508D-01 - MO Center= 1.3D-03, -9.8D-05, -5.3D-03, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.435686 1 Zn s 65 0.361034 4 O pz - 79 -0.359431 5 O pz 17 -0.249860 1 Zn d 0 - 68 0.210734 4 O pz 3 -0.208727 1 Zn s - 82 -0.209769 5 O pz 35 -0.151024 2 O px - 49 0.150287 3 O px 5 -0.109675 1 Zn s - - Vector 30 Occ=1.000000D+00 E=-4.941109D-01 - MO Center= 9.2D-06, 2.5D-06, 5.3D-03, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.462685 4 O pz 79 0.463921 5 O pz - 68 0.279426 4 O pz 82 0.280150 5 O pz - 14 -0.164472 1 Zn pz 11 0.097768 1 Zn pz - 62 -0.067164 4 O s 76 0.067356 5 O s - 61 -0.050109 4 O s 75 0.050280 5 O s - - Vector 31 Occ=1.000000D+00 E=-4.673279D-01 - MO Center= 1.1D-05, 4.4D-05, 3.9D-03, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.481127 4 O py 78 0.482095 5 O py - 67 0.305947 4 O py 81 0.306571 5 O py - 13 0.094535 1 Zn py 92 -0.039854 6 O py - 106 -0.039821 7 O py 90 -0.039562 6 O s - 104 0.039517 7 O s 10 -0.037857 1 Zn py - - Vector 32 Occ=1.000000D+00 E=-4.606673D-01 - MO Center= 1.6D-06, 6.1D-06, -3.8D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.479375 4 O py 78 -0.478414 5 O py - 67 0.310729 4 O py 81 -0.310116 5 O py - 16 0.185646 1 Zn d -1 21 0.048105 1 Zn d -1 - 93 -0.044463 6 O pz 107 0.044435 7 O pz - 96 -0.042901 6 O pz 110 0.042882 7 O pz - - Vector 33 Occ=1.000000D+00 E=-3.920065D-01 - MO Center= 3.4D-02, 2.7D-06, -9.4D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.437768 2 O px 49 0.429671 3 O px - 38 0.291941 2 O px 52 0.286366 3 O px - 12 -0.216826 1 Zn px 9 0.108138 1 Zn px - 63 0.094937 4 O px 77 0.094893 5 O px - 34 0.093073 2 O s 48 -0.092440 3 O s - - Vector 34 Occ=1.000000D+00 E=-3.737323D-01 - MO Center= -3.4D-02, -2.0D-04, -8.8D-05, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 -0.353005 3 O px 35 0.343131 2 O px - 4 -0.300630 1 Zn s 17 -0.273658 1 Zn d 0 - 65 0.264483 4 O pz 79 -0.264425 5 O pz - 52 -0.242635 3 O px 38 0.236027 2 O px - 68 0.184979 4 O pz 82 -0.184932 5 O pz - - Vector 35 Occ=1.000000D+00 E=-3.431568D-01 - MO Center= -3.7D-06, -8.4D-03, 6.2D-05, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 0.455018 6 O pz 107 0.456950 7 O pz - 96 0.333092 6 O pz 110 0.334496 7 O pz - 14 0.090879 1 Zn pz 65 0.080763 4 O pz - 79 0.080871 5 O pz 68 0.065650 4 O pz - 82 0.065729 5 O pz 37 0.048828 2 O pz - - Vector 36 Occ=1.000000D+00 E=-3.382391D-01 - MO Center= 2.1D-06, 8.4D-03, -6.9D-05, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 0.463598 6 O pz 107 -0.461727 7 O pz - 96 0.342603 6 O pz 110 -0.341209 7 O pz - 64 0.086746 4 O py 78 -0.086517 5 O py - 16 -0.077361 1 Zn d -1 67 0.035808 4 O py - 81 -0.035643 5 O py - - Vector 37 Occ=1.000000D+00 E=-3.108900D-01 - MO Center= 1.5D-03, -3.0D-03, 4.1D-05, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 92 0.382290 6 O py 106 0.383036 7 O py - 13 -0.292373 1 Zn py 95 0.266894 6 O py - 109 0.267431 7 O py 36 -0.122195 2 O py - 50 -0.121119 3 O py 10 0.116816 1 Zn py - 90 0.100849 6 O s 104 -0.100865 7 O s - - Vector 38 Occ=1.000000D+00 E=-2.938602D-01 - MO Center= -1.1D-02, 2.0D-05, 9.8D-05, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.441837 3 O pz 37 0.439266 2 O pz - 54 0.349728 3 O pz 40 0.347799 2 O pz - 14 0.103686 1 Zn pz 93 -0.071795 6 O pz - 107 -0.071766 7 O pz 65 0.066899 4 O pz - 79 0.067097 5 O pz 68 0.057935 4 O pz - - Vector 39 Occ=0.000000D+00 E=-2.555779D-01 - MO Center= 1.1D-02, 2.2D-07, 5.5D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.448292 2 O pz 51 -0.445915 3 O pz - 40 0.361451 2 O pz 54 -0.359426 3 O pz - 18 0.108748 1 Zn d 1 63 0.072006 4 O px - 77 -0.072045 5 O px - - Vector 40 Occ=0.000000D+00 E=-2.313942D-01 - MO Center= -1.2D-03, 2.8D-03, -2.4D-05, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 92 0.388480 6 O py 106 -0.387867 7 O py - 95 0.302217 6 O py 109 -0.301757 7 O py - 19 -0.255166 1 Zn d 2 4 -0.218997 1 Zn s - 35 -0.206198 2 O px 49 0.206840 3 O px - 38 -0.160966 2 O px 52 0.161382 3 O px - - Vector 41 Occ=0.000000D+00 E=-1.955918D-01 - MO Center= 4.9D-02, 1.8D-04, -1.1D-07, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.378119 2 O py 50 -0.365980 3 O py - 39 0.346889 2 O py 53 -0.336485 3 O py - 94 0.179090 6 O px 108 -0.179012 7 O px - 91 0.170668 6 O px 105 -0.170587 7 O px - 15 -0.137173 1 Zn d -2 - - Vector 42 Occ=0.000000D+00 E=-1.785347D-01 - MO Center= -4.5D-02, 3.0D-04, -2.2D-06, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.414012 3 O py 36 0.404237 2 O py - 53 0.358533 3 O py 39 0.349158 2 O py - 92 0.168622 6 O py 106 0.168458 7 O py - 95 0.140821 6 O py 109 0.140680 7 O py - 13 0.048164 1 Zn py - - Vector 43 Occ=0.000000D+00 E=-1.488477D-01 - MO Center= -1.4D-04, 3.3D-03, -1.1D-06, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 91 0.420638 6 O px 105 0.419922 7 O px - 94 0.373794 6 O px 108 0.373170 7 O px - 12 0.130553 1 Zn px 35 0.076355 2 O px - 49 0.076613 3 O px 38 0.074809 2 O px - 52 0.075029 3 O px 33 -0.036216 2 O s - - Vector 44 Occ=0.000000D+00 E=-1.335465D-01 - MO Center= -5.4D-03, -3.5D-03, -1.0D-07, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 91 0.391153 6 O px 105 -0.391962 7 O px - 94 0.341467 6 O px 108 -0.342183 7 O px - 50 0.221336 3 O py 36 -0.218765 2 O py - 53 0.166531 3 O py 39 -0.164209 2 O py - 15 -0.025673 1 Zn d -2 - - Vector 45 Occ=0.000000D+00 E= 5.082092D-02 - MO Center= 4.3D-04, 4.4D-05, -2.0D-05, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.557691 1 Zn s 34 -0.306195 2 O s - 48 -0.306083 3 O s 90 -0.298482 6 O s - 104 -0.298484 7 O s 62 -0.269344 4 O s - 76 -0.269342 5 O s 3 -0.224538 1 Zn s - 61 -0.135801 4 O s 75 -0.135796 5 O s - - Vector 46 Occ=0.000000D+00 E= 1.368934D-01 - MO Center= 3.8D-04, 4.3D-05, -1.2D-05, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 2.238673 1 Zn s 5 -1.548836 1 Zn s - 3 -0.525713 1 Zn s 35 0.196355 2 O px - 95 0.196910 6 O py 109 -0.196857 7 O py - 38 0.195363 2 O px 49 -0.196175 3 O px - 52 -0.195115 3 O px 92 0.195527 6 O py - - Vector 47 Occ=0.000000D+00 E= 2.472801D-01 - MO Center= 1.2D-04, 4.4D-06, 1.7D-05, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.533047 1 Zn pz 68 0.342406 4 O pz - 82 0.342419 5 O pz 11 -0.312827 1 Zn pz - 62 0.311057 4 O s 76 -0.311060 5 O s - 61 0.252213 4 O s 75 -0.252214 5 O s - 65 0.199350 4 O pz 79 0.199362 5 O pz - - Vector 48 Occ=0.000000D+00 E= 2.530336D-01 - MO Center= 4.8D-05, 2.5D-05, -7.3D-06, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.445267 1 Zn py 95 0.364222 6 O py - 109 0.364177 7 O py 10 -0.306239 1 Zn py - 90 -0.286390 6 O s 104 0.286400 7 O s - 92 0.229335 6 O py 106 0.229324 7 O py - 89 -0.207751 6 O s 103 0.207747 7 O s - - Vector 49 Occ=0.000000D+00 E= 2.681520D-01 - MO Center= -8.7D-04, 1.4D-05, -8.9D-06, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.552958 1 Zn px 38 0.379937 2 O px - 52 0.380388 3 O px 34 -0.361088 2 O s - 48 0.361547 3 O s 9 -0.308679 1 Zn px - 33 -0.234306 2 O s 47 0.234262 3 O s - 35 0.217077 2 O px 49 0.217377 3 O px - - Vector 50 Occ=0.000000D+00 E= 6.931975D-01 - MO Center= 5.7D-04, 5.3D-09, 1.2D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 -0.532157 4 O px 80 0.532151 5 O px - 63 0.499846 4 O px 77 -0.499845 5 O px - 37 -0.393722 2 O pz 51 0.393333 3 O pz - 40 0.332547 2 O pz 54 -0.332099 3 O pz - 18 0.206157 1 Zn d 1 23 -0.177916 1 Zn d 1 - - Vector 51 Occ=0.000000D+00 E= 7.155118D-01 - MO Center= 8.0D-08, 1.4D-05, 7.2D-05, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -0.514129 4 O py 81 0.514166 5 O py - 64 0.493057 4 O py 78 -0.493084 5 O py - 93 -0.396309 6 O pz 107 0.396308 7 O pz - 96 0.364477 6 O pz 110 -0.364487 7 O pz - 16 -0.213131 1 Zn d -1 21 0.197768 1 Zn d -1 - - Vector 52 Occ=0.000000D+00 E= 7.939103D-01 - MO Center= 2.2D-03, 9.4D-05, 5.2D-08, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.490204 2 O py 50 -0.489090 3 O py - 91 0.447894 6 O px 105 -0.447835 7 O px - 39 -0.437192 2 O py 53 0.435754 3 O py - 94 -0.386581 6 O px 108 0.386513 7 O px - 20 -0.235747 1 Zn d -2 15 0.230235 1 Zn d -2 - - Vector 53 Occ=0.000000D+00 E= 7.965143D-01 - MO Center= -2.9D-05, -1.8D-05, -3.2D-03, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.904898 4 O s 76 -0.903595 5 O s - 61 -0.818992 4 O s 75 0.817710 5 O s - 65 0.467078 4 O pz 79 0.466622 5 O pz - 68 -0.454690 4 O pz 82 -0.454120 5 O pz - 14 0.248827 1 Zn pz 60 -0.153877 4 O s - - Vector 54 Occ=0.000000D+00 E= 8.019118D-01 - MO Center= 2.4D-03, 7.3D-05, 3.1D-03, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 -0.881963 4 O s 76 -0.883331 5 O s - 61 0.866516 4 O s 75 0.867751 5 O s - 33 -0.373861 2 O s 47 -0.371886 3 O s - 68 0.355606 4 O pz 82 -0.356272 5 O pz - 34 0.337812 2 O s 48 0.335722 3 O s - - Vector 55 Occ=0.000000D+00 E= 8.582799D-01 - MO Center= 1.1D-01, 1.0D-07, -4.4D-05, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.771378 2 O s 48 -0.701367 3 O s - 66 0.647380 4 O px 80 0.647352 5 O px - 12 -0.630991 1 Zn px 33 -0.580485 2 O s - 47 0.508755 3 O s 63 -0.490411 4 O px - 77 -0.490390 5 O px 35 -0.314538 2 O px - - Vector 56 Occ=0.000000D+00 E= 8.601000D-01 - MO Center= -8.1D-02, 3.9D-04, 4.0D-05, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.735196 3 O s 89 -0.738749 6 O s - 103 -0.738532 7 O s 48 -0.727261 3 O s - 90 0.710573 6 O s 104 0.710340 7 O s - 33 0.692655 2 O s 34 -0.663796 2 O s - 52 0.272287 3 O px 38 -0.265899 2 O px - - Vector 57 Occ=0.000000D+00 E= 8.712481D-01 - MO Center= -2.6D-02, -5.0D-06, 5.8D-05, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 -0.620481 3 O s 33 0.605645 2 O s - 48 0.536369 3 O s 34 -0.522020 2 O s - 66 0.501962 4 O px 80 0.501995 5 O px - 52 -0.471410 3 O px 38 -0.466634 2 O px - 63 -0.400625 4 O px 77 -0.400654 5 O px - - Vector 58 Occ=0.000000D+00 E= 8.859672D-01 - MO Center= 5.7D-05, -1.8D-04, -8.1D-05, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 90 0.822015 6 O s 104 -0.822082 7 O s - 89 -0.678120 6 O s 103 0.678190 7 O s - 67 0.563663 4 O py 81 0.563618 5 O py - 13 -0.557225 1 Zn py 64 -0.431516 4 O py - 78 -0.431474 5 O py 92 -0.330971 6 O py - - Vector 59 Occ=0.000000D+00 E= 8.984297D-01 - MO Center= -2.6D-04, -2.9D-04, 8.9D-05, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.580991 4 O py 81 0.581034 5 O py - 89 0.571590 6 O s 103 -0.571739 7 O s - 90 -0.507666 6 O s 104 0.507803 7 O s - 64 -0.473307 4 O py 78 -0.473338 5 O py - 95 -0.366619 6 O py 109 -0.366685 7 O py - - Vector 60 Occ=0.000000D+00 E= 9.491575D-01 - MO Center= 1.4D-03, -8.0D-06, -6.3D-05, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 -0.547505 6 O pz 110 -0.547514 7 O pz - 40 0.520352 2 O pz 54 0.519465 3 O pz - 93 0.489270 6 O pz 107 0.489266 7 O pz - 37 -0.469045 2 O pz 51 -0.468289 3 O pz - 14 -0.057898 1 Zn pz 62 -0.043162 4 O s - - Vector 61 Occ=0.000000D+00 E= 9.850946D-01 - MO Center= 2.9D-03, 1.4D-05, 2.9D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.922690 1 Zn pz 40 -0.620778 2 O pz - 54 -0.619150 3 O pz 96 -0.583278 6 O pz - 110 -0.583275 7 O pz 37 0.481870 2 O pz - 51 0.480478 3 O pz 93 0.450970 6 O pz - 107 0.450958 7 O pz 62 0.325926 4 O s - - Vector 62 Occ=0.000000D+00 E= 9.944371D-01 - MO Center= 1.8D-03, 1.2D-05, 8.7D-06, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.790611 2 O py 53 0.789674 3 O py - 36 -0.674276 2 O py 50 -0.673776 3 O py - 13 -0.667337 1 Zn py 95 -0.234318 6 O py - 109 -0.234303 7 O py 90 0.170829 6 O s - 104 -0.170892 7 O s 67 0.161655 4 O py - - Vector 63 Occ=0.000000D+00 E= 1.015323D+00 - MO Center= -7.4D-05, 2.9D-04, 1.2D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 0.778605 6 O px 108 0.778488 7 O px - 91 -0.682644 6 O px 105 -0.682551 7 O px - 12 -0.664195 1 Zn px 34 0.213273 2 O s - 48 -0.213214 3 O s 38 -0.210745 2 O px - 52 -0.210638 3 O px 66 0.150322 4 O px - - Vector 64 Occ=0.000000D+00 E= 1.018348D+00 - MO Center= -1.4D-03, -2.7D-05, 3.7D-05, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.238230 1 Zn s 5 -0.761049 1 Zn s - 68 -0.712296 4 O pz 82 0.712339 5 O pz - 65 0.495070 4 O pz 79 -0.495091 5 O pz - 89 -0.467729 6 O s 103 -0.467759 7 O s - 90 0.449694 6 O s 104 0.449703 7 O s - - Vector 65 Occ=0.000000D+00 E= 1.043349D+00 - MO Center= 1.9D-07, -1.2D-06, -9.0D-05, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.630636 6 O pz 110 -0.630635 7 O pz - 67 0.536011 4 O py 81 -0.535977 5 O py - 93 -0.527958 6 O pz 107 0.527947 7 O pz - 64 -0.413757 4 O py 78 0.413726 5 O py - 21 0.043132 1 Zn d -1 16 -0.026044 1 Zn d -1 - - Vector 66 Occ=0.000000D+00 E= 1.045537D+00 - MO Center= -4.7D-03, 4.7D-08, -1.4D-05, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.632713 2 O pz 54 -0.635253 3 O pz - 37 -0.539459 2 O pz 51 0.541461 3 O pz - 66 0.541678 4 O px 80 -0.541684 5 O px - 63 -0.403926 4 O px 77 0.403928 5 O px - 23 -0.079832 1 Zn d 1 18 0.060250 1 Zn d 1 - - Vector 67 Occ=0.000000D+00 E= 1.049974D+00 - MO Center= -4.5D-04, -6.5D-06, -6.9D-06, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.654558 1 Zn s 95 0.651912 6 O py - 109 -0.651953 7 O py 92 -0.565555 6 O py - 106 0.565544 7 O py 5 -0.555788 1 Zn s - 62 0.402456 4 O s 76 0.402377 5 O s - 61 -0.384549 4 O s 75 -0.384529 5 O s - - Vector 68 Occ=0.000000D+00 E= 1.076996D+00 - MO Center= 3.6D-04, -1.0D-05, 9.7D-06, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.570372 2 O px 52 -0.569464 3 O px - 35 -0.502777 2 O px 49 0.502714 3 O px - 33 0.357090 2 O s 47 0.355549 3 O s - 34 -0.334541 2 O s 48 -0.332188 3 O s - 62 0.310053 4 O s 76 0.310005 5 O s - - Vector 69 Occ=0.000000D+00 E= 1.111612D+00 - MO Center= -3.7D-03, -3.6D-04, 3.6D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 -0.594469 6 O px 108 0.594661 7 O px - 39 0.548902 2 O py 53 -0.551076 3 O py - 91 0.517839 6 O px 105 -0.518002 7 O px - 36 -0.466885 2 O py 50 0.468780 3 O py - - Vector 70 Occ=0.000000D+00 E= 1.301185D+00 - MO Center= 9.3D-06, 1.7D-05, 1.1D-05, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.717928 1 Zn pz 62 1.611462 4 O s - 76 -1.611448 5 O s 68 1.135686 4 O pz - 82 1.135698 5 O pz 61 -0.991211 4 O s - 75 0.991203 5 O s 65 -0.479210 4 O pz - 79 -0.479224 5 O pz 60 -0.152352 4 O s - - Vector 71 Occ=0.000000D+00 E= 1.338359D+00 - MO Center= 1.1D-04, 3.2D-05, -1.2D-05, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.394869 1 Zn py 90 -1.348349 6 O s - 104 1.348352 7 O s 95 1.040289 6 O py - 109 1.040276 7 O py 89 0.911852 6 O s - 103 -0.911851 7 O s 92 -0.526405 6 O py - 106 -0.526374 7 O py 88 0.146666 6 O s - - Vector 72 Occ=0.000000D+00 E= 1.358112D+00 - MO Center= 5.5D-03, 9.4D-05, -1.9D-04, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.697475 1 Zn px 34 -1.617238 2 O s - 48 1.606821 3 O s 38 1.125871 2 O px - 52 1.122089 3 O px 33 1.009419 2 O s - 47 -1.003279 3 O s 35 -0.487329 2 O px - 49 -0.486409 3 O px 32 0.157098 2 O s - - Vector 73 Occ=0.000000D+00 E= 1.361018D+00 - MO Center= -3.0D-04, 3.2D-08, 1.9D-04, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.022130 1 Zn d 1 18 -0.615750 1 Zn d 1 - 40 0.262287 2 O pz 54 -0.262541 3 O pz - 66 -0.202384 4 O px 80 0.202429 5 O px - 37 -0.166029 2 O pz 51 0.166140 3 O pz - 63 0.113649 4 O px 77 -0.113599 5 O px - - Vector 74 Occ=0.000000D+00 E= 1.364968D+00 - MO Center= 2.2D-07, -2.4D-05, 1.5D-05, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.022421 1 Zn d -1 16 -0.616961 1 Zn d -1 - 67 0.237169 4 O py 81 -0.237168 5 O py - 96 -0.222695 6 O pz 110 0.222707 7 O pz - 93 0.147416 6 O pz 107 -0.147414 7 O pz - 64 -0.138133 4 O py 78 0.138125 5 O py - - Vector 75 Occ=0.000000D+00 E= 1.373420D+00 - MO Center= -4.6D-04, -1.3D-04, 5.4D-08, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.016940 1 Zn d -2 15 -0.613364 1 Zn d -2 - 39 -0.266173 2 O py 53 0.266519 3 O py - 94 -0.217901 6 O px 108 0.217954 7 O px - 36 0.170759 2 O py 50 -0.170946 3 O py - 91 0.151198 6 O px 105 -0.151192 7 O px - - Vector 76 Occ=0.000000D+00 E= 1.383627D+00 - MO Center= -5.9D-03, -8.8D-06, 8.8D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.730628 1 Zn s 48 -1.322733 3 O s - 62 -1.317113 4 O s 76 -1.317129 5 O s - 34 -1.310100 2 O s 90 -1.203947 6 O s - 104 -1.203968 7 O s 5 0.978119 1 Zn s - 47 0.797692 3 O s 33 0.789755 2 O s - - Vector 77 Occ=0.000000D+00 E= 1.577780D+00 - MO Center= -5.0D-04, -1.8D-06, 4.8D-07, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.014071 1 Zn d 0 34 0.538452 2 O s - 48 0.539738 3 O s 17 -0.479414 1 Zn d 0 - 38 -0.415364 2 O px 52 0.416245 3 O px - 62 -0.405362 4 O s 76 -0.405374 5 O s - 68 -0.395403 4 O pz 82 0.395414 5 O pz - - Vector 78 Occ=0.000000D+00 E= 1.635300D+00 - MO Center= -1.9D-04, -8.3D-06, 7.1D-07, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.014954 1 Zn d 2 90 0.586952 6 O s - 104 0.586967 7 O s 95 -0.509339 6 O py - 109 0.509347 7 O py 19 -0.487369 1 Zn d 2 - 89 -0.444859 6 O s 103 -0.444864 7 O s - 22 0.324323 1 Zn d 0 34 -0.299781 2 O s - - Vector 79 Occ=0.000000D+00 E= 2.461987D+00 - MO Center= 8.9D-05, -1.0D-05, 3.7D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.680258 4 O d 2 87 -0.681592 5 O d 2 - 71 -0.165747 4 O d 0 85 0.165785 5 O d 0 - 14 -0.114580 1 Zn pz 62 -0.080793 4 O s - 76 0.080839 5 O s 44 -0.077756 2 O d 1 - 58 0.077469 3 O d 1 68 -0.058173 4 O pz - - Vector 80 Occ=0.000000D+00 E= 2.464495D+00 - MO Center= -1.4D-06, -2.4D-06, 4.6D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 -0.715222 5 O d -2 69 0.698897 4 O d -2 - - Vector 81 Occ=0.000000D+00 E= 2.464973D+00 - MO Center= 7.5D-06, -6.9D-06, -4.6D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.714849 4 O d -2 83 0.698516 5 O d -2 - - Vector 82 Occ=0.000000D+00 E= 2.466505D+00 - MO Center= -1.2D-05, 3.0D-06, -3.6D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.706502 4 O d 2 87 0.705246 5 O d 2 - 4 0.064582 1 Zn s 34 -0.040915 2 O s - 48 -0.041054 3 O s 22 0.039067 1 Zn d 0 - 62 -0.034759 4 O s 76 -0.034564 5 O s - 71 -0.031309 4 O d 0 85 -0.030902 5 O d 0 - - Vector 83 Occ=0.000000D+00 E= 2.475050D+00 - MO Center= 1.6D-04, 9.4D-06, -4.3D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.662822 4 O d 1 86 -0.661168 5 O d 1 - 45 0.190027 2 O d 2 59 -0.189836 3 O d 2 - 12 0.180702 1 Zn px 43 -0.134985 2 O d 0 - 57 0.134896 3 O d 0 34 -0.098818 2 O s - 48 0.099015 3 O s 97 -0.088186 6 O d -2 - - Vector 84 Occ=0.000000D+00 E= 2.481634D+00 - MO Center= 8.4D-04, 2.2D-06, 4.3D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.676048 4 O d 1 86 0.677656 5 O d 1 - 44 -0.196335 2 O d 1 58 -0.195287 3 O d 1 - 23 0.141584 1 Zn d 1 18 -0.071748 1 Zn d 1 - 66 -0.038325 4 O px 80 0.038391 5 O px - 63 0.025368 4 O px 77 -0.025403 5 O px - - Vector 85 Occ=0.000000D+00 E= 2.507674D+00 - MO Center= 6.5D-04, -7.8D-06, -5.6D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.661085 4 O d -1 84 -0.660872 5 O d -1 - 41 0.179817 2 O d -2 55 -0.178919 3 O d -2 - 13 -0.143952 1 Zn py 101 0.139608 6 O d 2 - 115 -0.139591 7 O d 2 99 0.108131 6 O d 0 - 113 -0.108167 7 O d 0 90 0.079091 6 O s - - Vector 86 Occ=0.000000D+00 E= 2.521836D+00 - MO Center= 1.7D-05, -8.1D-05, 5.6D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.681762 4 O d -1 84 0.681970 5 O d -1 - 98 -0.173737 6 O d -1 112 -0.173839 7 O d -1 - 21 0.161375 1 Zn d -1 16 -0.080853 1 Zn d -1 - 67 0.038407 4 O py 81 -0.038414 5 O py - 42 0.028332 2 O d -1 56 0.028182 3 O d -1 - - Vector 87 Occ=0.000000D+00 E= 2.526641D+00 - MO Center= 1.8D-03, 7.0D-05, -1.2D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.546605 4 O d 0 85 -0.546588 5 O d 0 - 44 0.359110 2 O d 1 58 -0.357842 3 O d 1 - 14 0.239136 1 Zn pz 98 -0.193158 6 O d -1 - 112 0.193080 7 O d -1 62 0.188024 4 O s - 73 0.188513 4 O d 2 76 -0.188006 5 O s - - Vector 88 Occ=0.000000D+00 E= 2.592822D+00 - MO Center= 1.1D-02, -1.7D-04, -5.2D-07, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.530075 6 O d -1 112 -0.530151 7 O d -1 - 44 0.458658 2 O d 1 58 -0.452375 3 O d 1 - 71 -0.107101 4 O d 0 85 0.107100 5 O d 0 - 14 -0.104184 1 Zn pz 62 -0.069679 4 O s - 76 0.069682 5 O s 68 -0.046706 4 O pz - - Vector 89 Occ=0.000000D+00 E= 2.593282D+00 - MO Center= 3.8D-02, -1.4D-04, 3.9D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.589465 2 O d -2 55 -0.572946 3 O d -2 - 99 -0.295744 6 O d 0 113 0.295930 7 O d 0 - 101 -0.267978 6 O d 2 115 0.267898 7 O d 2 - 70 -0.052943 4 O d -1 84 0.052960 5 O d -1 - 13 0.045320 1 Zn py - - Vector 90 Occ=0.000000D+00 E= 2.609231D+00 - MO Center= -3.5D-02, 2.2D-03, -3.7D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.621474 3 O d -2 41 0.607163 2 O d -2 - 97 -0.348496 6 O d -2 111 -0.347021 7 O d -2 - 20 0.102496 1 Zn d -2 15 -0.050493 1 Zn d -2 - 53 0.033700 3 O py 39 -0.033486 2 O py - - Vector 91 Occ=0.000000D+00 E= 2.612039D+00 - MO Center= 4.3D-02, -2.2D-03, 1.2D-05, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.544759 2 O d 0 57 -0.522564 3 O d 0 - 97 -0.448510 6 O d -2 111 0.449652 7 O d -2 - 12 0.154951 1 Zn px 34 -0.119439 2 O s - 48 0.118337 3 O s 59 0.094643 3 O d 2 - 38 0.083809 2 O px 45 -0.083085 2 O d 2 - - Vector 92 Occ=0.000000D+00 E= 2.613957D+00 - MO Center= 1.7D+00, -3.6D-05, 7.4D-07, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.954301 2 O d -1 56 0.237475 3 O d -1 - 98 0.127940 6 O d -1 112 0.128006 7 O d -1 - - Vector 93 Occ=0.000000D+00 E= 2.614498D+00 - MO Center= -1.7D+00, -9.4D-06, 2.8D-06, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.959502 3 O d -1 42 -0.259566 2 O d -1 - 98 0.077144 6 O d -1 112 0.077179 7 O d -1 - - Vector 94 Occ=0.000000D+00 E= 2.620522D+00 - MO Center= 1.2D-01, 2.0D-06, -1.0D-06, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.629892 2 O d 0 57 0.610797 3 O d 0 - 45 0.363052 2 O d 2 59 0.309633 3 O d 2 - 4 0.034821 1 Zn s 62 -0.028052 4 O s - 76 -0.028061 5 O s 97 0.025363 6 O d -2 - 111 -0.025354 7 O d -2 48 -0.025101 3 O s - - Vector 95 Occ=0.000000D+00 E= 2.622924D+00 - MO Center= -1.1D-02, 4.1D-04, -2.0D-05, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.618321 3 O d 1 44 0.613900 2 O d 1 - 100 0.294400 6 O d 1 114 0.294066 7 O d 1 - 23 0.204862 1 Zn d 1 72 0.167868 4 O d 1 - 86 0.167841 5 O d 1 18 -0.101727 1 Zn d 1 - 40 0.032168 2 O pz 54 -0.032072 3 O pz - - Vector 96 Occ=0.000000D+00 E= 2.625172D+00 - MO Center= -1.6D-01, 3.4D-04, 5.1D-05, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 -0.508340 3 O d 2 45 0.474542 2 O d 2 - 57 -0.405221 3 O d 0 43 0.341676 2 O d 0 - 97 0.342486 6 O d -2 111 -0.342250 7 O d -2 - 12 -0.054704 1 Zn px 34 0.052661 2 O s - 48 -0.050097 3 O s 33 -0.037769 2 O s - - Vector 97 Occ=0.000000D+00 E= 2.629985D+00 - MO Center= -1.9D-06, 7.2D-03, -2.1D-07, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 100 0.708324 6 O d 1 114 -0.705884 7 O d 1 - - Vector 98 Occ=0.000000D+00 E= 2.631797D+00 - MO Center= -1.5D-03, -7.7D-03, -2.5D-05, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 100 0.641471 6 O d 1 114 0.644308 7 O d 1 - 44 -0.277853 2 O d 1 58 -0.279241 3 O d 1 - 23 -0.108488 1 Zn d 1 72 -0.086456 4 O d 1 - 86 -0.086390 5 O d 1 18 0.054201 1 Zn d 1 - - Vector 99 Occ=0.000000D+00 E= 2.634542D+00 - MO Center= -2.1D-03, 2.0D-04, -8.7D-07, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.667129 6 O d -1 112 0.667056 7 O d -1 - 21 0.172531 1 Zn d -1 70 0.170057 4 O d -1 - 84 0.170057 5 O d -1 56 -0.148604 3 O d -1 - 42 -0.145074 2 O d -1 16 -0.086823 1 Zn d -1 - - Vector 100 Occ=0.000000D+00 E= 2.645185D+00 - MO Center= 1.4D-05, 5.4D-03, 9.1D-07, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.644880 6 O d 0 113 0.643310 7 O d 0 - 101 -0.288666 6 O d 2 115 -0.287741 7 O d 2 - 4 0.101704 1 Zn s 62 -0.039288 4 O s - 76 -0.039305 5 O s 90 -0.035608 6 O s - 104 -0.035565 7 O s 95 0.033320 6 O py - - Vector 101 Occ=0.000000D+00 E= 2.647458D+00 - MO Center= -5.3D-05, -5.2D-03, -1.1D-05, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.588306 6 O d 0 113 -0.590007 7 O d 0 - 101 -0.365918 6 O d 2 115 0.366532 7 O d 2 - 41 0.126283 2 O d -2 55 -0.126406 3 O d -2 - 13 0.085108 1 Zn py 70 -0.053732 4 O d -1 - 84 0.053680 5 O d -1 90 -0.047209 6 O s - - Vector 102 Occ=0.000000D+00 E= 2.668612D+00 - MO Center= -2.5D-03, -2.8D-04, 2.9D-07, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.613695 6 O d -2 111 0.613801 7 O d -2 - 55 0.343655 3 O d -2 41 0.341841 2 O d -2 - 20 0.199757 1 Zn d -2 15 -0.099787 1 Zn d -2 - - Vector 103 Occ=0.000000D+00 E= 2.739020D+00 - MO Center= 6.5D-04, 3.3D-05, -8.2D-05, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.046697 1 Zn s 71 -0.460730 4 O d 0 - 85 -0.460683 5 O d 0 101 0.413297 6 O d 2 - 115 0.413329 7 O d 2 62 -0.366045 4 O s - 76 -0.365946 5 O s 68 -0.286566 4 O pz - 82 0.286501 5 O pz 34 -0.276192 2 O s - - Vector 104 Occ=0.000000D+00 E= 2.791952D+00 - MO Center= -1.6D-03, 3.0D-05, 9.0D-05, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.974875 1 Zn pz 62 0.634821 4 O s - 76 -0.634863 5 O s 98 0.427966 6 O d -1 - 112 -0.427948 7 O d -1 68 0.424266 4 O pz - 82 0.424300 5 O pz 71 0.414862 4 O d 0 - 85 -0.414921 5 O d 0 44 -0.404006 2 O d 1 - - Vector 105 Occ=0.000000D+00 E= 2.812609D+00 - MO Center= -1.3D-03, 4.5D-05, 5.7D-06, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.800067 1 Zn py 101 0.530890 6 O d 2 - 115 -0.530912 7 O d 2 90 -0.502135 6 O s - 104 0.502134 7 O s 95 0.358496 6 O py - 109 0.358488 7 O py 41 0.344207 2 O d -2 - 55 -0.345196 3 O d -2 89 0.258250 6 O s - - Vector 106 Occ=0.000000D+00 E= 2.822881D+00 - MO Center= 8.8D-04, -6.7D-05, 1.1D-05, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.982145 1 Zn px 34 -0.653612 2 O s - 48 0.653422 3 O s 45 -0.471012 2 O d 2 - 59 0.470665 3 O d 2 38 0.436377 2 O px - 52 0.436118 3 O px 97 0.420516 6 O d -2 - 111 -0.420556 7 O d -2 33 0.315317 2 O s - - Vector 107 Occ=0.000000D+00 E= 2.903153D+00 - MO Center= -1.1D-04, -1.5D-04, 3.6D-05, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.550212 1 Zn d 0 101 -0.468796 6 O d 2 - 115 -0.468885 7 O d 2 71 -0.425642 4 O d 0 - 85 -0.425666 5 O d 0 24 0.389884 1 Zn d 2 - 62 -0.266573 4 O s 76 -0.266588 5 O s - 68 -0.237800 4 O pz 82 0.237811 5 O pz - - Vector 108 Occ=0.000000D+00 E= 2.983274D+00 - MO Center= -2.8D-03, -1.2D-06, 1.4D-05, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.558954 1 Zn d 2 45 -0.536387 2 O d 2 - 59 -0.537576 3 O d 2 22 -0.486634 1 Zn d 0 - 34 -0.369030 2 O s 48 -0.370238 3 O s - 38 0.328106 2 O px 52 -0.328917 3 O px - 43 0.284979 2 O d 0 57 0.285460 3 O d 0 - - Vector 109 Occ=0.000000D+00 E= 6.444392D+00 - MO Center= -7.4D-07, -2.7D-07, 3.9D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.888798 1 Zn f -1 25 -0.458437 1 Zn f -3 - - Vector 110 Occ=0.000000D+00 E= 6.445985D+00 - MO Center= -1.2D-06, -2.1D-07, 3.9D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.891626 1 Zn f 1 31 0.452909 1 Zn f 3 - - Vector 111 Occ=0.000000D+00 E= 6.446987D+00 - MO Center= -1.1D-06, -2.5D-07, 1.2D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.000000 1 Zn f -2 - - Vector 112 Occ=0.000000D+00 E= 6.450038D+00 - MO Center= -1.3D-06, -2.6D-07, 1.7D-10, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.996617 1 Zn f 2 28 -0.082735 1 Zn f 0 - - Vector 113 Occ=0.000000D+00 E= 6.462646D+00 - MO Center= -4.6D-07, -2.0D-07, 7.9D-08, r^2= 2.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.997139 1 Zn f 0 14 0.154802 1 Zn pz - 62 0.120140 4 O s 76 -0.120140 5 O s - 68 0.089025 4 O pz 82 0.089025 5 O pz - 30 0.082683 1 Zn f 2 61 -0.060711 4 O s - 75 0.060711 5 O s 65 -0.025279 4 O pz - - Vector 114 Occ=0.000000D+00 E= 6.464443D+00 - MO Center= -9.2D-07, -6.4D-07, 1.4D-08, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.888997 1 Zn f -3 27 0.458660 1 Zn f -1 - 13 -0.093137 1 Zn py 90 0.075766 6 O s - 104 -0.075767 7 O s 95 -0.061610 6 O py - 109 -0.061611 7 O py 89 -0.043118 6 O s - 103 0.043119 7 O s - - Vector 115 Occ=0.000000D+00 E= 6.471110D+00 - MO Center= -2.7D-06, -2.5D-07, 1.4D-08, r^2= 2.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.891953 1 Zn f 3 29 -0.453293 1 Zn f 1 - 12 -0.153890 1 Zn px 34 0.119573 2 O s - 48 -0.119581 3 O s 38 -0.088501 2 O px - 52 -0.088508 3 O px 33 -0.060678 2 O s - 47 0.060683 3 O s 35 0.025181 2 O px - + 15 1.329423 1 Zn pz 12 -0.952888 1 Zn pz + 18 0.069197 1 Zn pz 9 -0.063864 1 Zn pz + + Vector 19 Occ=0.000000D+00 E=-9.789188D+00 + MO Center= -3.3D-10, 5.0D-09, -6.5D-10, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.329514 1 Zn py 11 -0.952781 1 Zn py + 17 0.072136 1 Zn py 8 -0.063774 1 Zn py + + Vector 20 Occ=0.000000D+00 E=-7.931934D+00 + MO Center= 1.1D-10, -6.9D-12, 2.8D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.995236 1 Zn d 0 31 -0.490442 1 Zn d 2 + 24 -0.251817 1 Zn d 0 26 0.123362 1 Zn d 2 + 66 0.110008 4 O s 80 0.110008 5 O s + 38 -0.099422 2 O s 52 -0.099422 3 O s + 67 -0.096132 4 O s 81 -0.096132 5 O s + + Vector 21 Occ=0.000000D+00 E=-7.862506D+00 + MO Center= -1.1D-11, 8.5D-10, -7.9D-12, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.995401 1 Zn d 2 29 0.490592 1 Zn d 0 + 26 -0.252945 1 Zn d 2 24 -0.125326 1 Zn d 0 + 3 -0.121721 1 Zn s 4 0.107853 1 Zn s + 2 0.093324 1 Zn s 94 -0.081367 6 O s + 108 -0.081367 7 O s 38 0.077218 2 O s + + Vector 22 Occ=0.000000D+00 E=-7.669910D+00 + MO Center= 2.4D-10, -1.2D-13, 3.4D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.097938 1 Zn d 1 25 -0.283318 1 Zn d 1 + 35 -0.099486 1 Zn d 1 + + Vector 23 Occ=0.000000D+00 E=-7.649424D+00 + MO Center= -5.0D-14, 3.6D-10, 3.4D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.099889 1 Zn d -1 23 -0.285083 1 Zn d -1 + 33 -0.104521 1 Zn d -1 + + Vector 24 Occ=0.000000D+00 E=-7.645216D+00 + MO Center= 2.7D-10, 3.4D-10, -1.0D-13, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.099703 1 Zn d -2 22 -0.283508 1 Zn d -2 + 32 -0.104397 1 Zn d -2 + + Vector 25 Occ=0.000000D+00 E=-7.062606D+00 + MO Center= -1.6D-08, -2.6D-09, -4.1D-08, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.161773 1 Zn s 4 -0.937795 1 Zn s + 2 -0.874203 1 Zn s 66 -0.306766 4 O s + 80 -0.306766 5 O s 38 -0.301736 2 O s + 52 -0.301736 3 O s 70 -0.251812 4 O pz + 84 0.251812 5 O pz 40 0.246854 2 O px + + Vector 26 Occ=0.000000D+00 E=-7.004473D+00 + MO Center= -3.3D-11, -6.3D-11, 2.9D-08, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.499140 4 O s 80 -0.499140 5 O s + 70 0.429309 4 O pz 84 0.429309 5 O pz + 18 -0.291012 1 Zn pz 15 0.252180 1 Zn pz + 65 0.184436 4 O s 79 -0.184436 5 O s + 12 -0.133409 1 Zn pz 76 0.108174 4 O d 0 + + Vector 27 Occ=0.000000D+00 E=-6.997141D+00 + MO Center= 1.1D-08, -6.2D-11, -6.0D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.499638 2 O s 52 -0.499638 3 O s + 40 -0.429199 2 O px 54 -0.429199 3 O px + 16 0.292464 1 Zn px 13 -0.251775 1 Zn px + 37 0.184527 2 O s 51 -0.184527 3 O s + 10 0.132418 1 Zn px 50 0.093344 2 O d 2 + + Vector 28 Occ=0.000000D+00 E=-6.819284D+00 + MO Center= 5.3D-09, -7.4D-11, 1.1D-08, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.387250 1 Zn d 0 38 0.364924 2 O s + 52 0.364924 3 O s 66 -0.365442 4 O s + 80 -0.365442 5 O s 40 -0.322792 2 O px + 54 0.322792 3 O px 70 -0.324234 4 O pz + 84 0.324234 5 O pz 31 -0.220405 1 Zn d 2 + + Vector 29 Occ=0.000000D+00 E=-6.765243D+00 + MO Center= -1.7D-11, -2.6D-08, -3.1D-11, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.503660 6 O s 108 -0.503660 7 O s + 97 -0.421114 6 O py 111 -0.421114 7 O py + 17 0.355320 1 Zn py 14 -0.262451 1 Zn py + 93 0.184168 6 O s 107 -0.184168 7 O s + 11 0.132164 1 Zn py 106 -0.085286 6 O d 2 + + Vector 30 Occ=0.000000D+00 E=-6.679681D+00 + MO Center= 2.2D-10, 2.8D-08, 3.6D-10, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.491526 1 Zn s 94 -0.460116 6 O s + 108 -0.460116 7 O s 4 -0.436138 1 Zn s + 97 0.391350 6 O py 111 -0.391350 7 O py + 2 -0.359220 1 Zn s 31 -0.295235 1 Zn d 2 + 93 -0.171103 6 O s 107 -0.171103 7 O s + + Vector 31 Occ=0.000000D+00 E=-6.322145D+00 + MO Center= -2.2D-09, -6.6D-09, -4.7D-09, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.061027 1 Zn s 4 -1.854974 1 Zn s + 2 -1.491841 1 Zn s 5 0.241866 1 Zn s + 1 -0.233611 1 Zn s 94 0.221091 6 O s + 108 0.221091 7 O s 97 -0.199417 6 O py + 111 0.199417 7 O py 38 0.174156 2 O s + + Vector 32 Occ=0.000000D+00 E=-5.882291D+00 + MO Center= -3.5D-09, 4.0D-09, -8.7D-09, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.243187 1 Zn py 14 -0.695469 1 Zn py + 69 0.330337 4 O py 83 0.330337 5 O py + 11 0.320773 1 Zn py 41 0.317057 2 O py + 55 0.317057 3 O py 95 -0.284799 6 O s + 109 0.284799 7 O s 100 0.175938 6 O py + + Vector 33 Occ=0.000000D+00 E=-5.850518D+00 + MO Center= 1.2D-09, -7.2D-10, -2.1D-08, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.316164 1 Zn px 13 -0.691824 1 Zn px + 68 0.453226 4 O px 82 0.453226 5 O px + 39 -0.336319 2 O s 53 0.336319 3 O s + 10 0.314775 1 Zn px 43 0.190572 2 O px + 57 0.190572 3 O px 40 0.130806 2 O px + + Vector 34 Occ=0.000000D+00 E=-5.849051D+00 + MO Center= -8.6D-09, -7.7D-10, 2.8D-09, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.335841 1 Zn pz 15 -0.704272 1 Zn pz + 42 0.443853 2 O pz 56 0.443853 3 O pz + 67 0.339135 4 O s 81 -0.339135 5 O s + 12 0.321861 1 Zn pz 73 0.192078 4 O pz + 87 0.192078 5 O pz 70 0.133167 4 O pz + + Vector 35 Occ=0.000000D+00 E=-5.751905D+00 + MO Center= -1.8D-10, -1.4D-11, -6.2D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.646172 4 O px 82 -0.646172 5 O px + 42 0.248661 2 O pz 56 -0.248661 3 O pz + 77 -0.146374 4 O d 1 91 -0.146374 5 O d 1 + 49 0.059148 2 O d 1 63 0.059148 3 O d 1 + 30 -0.040489 1 Zn d 1 35 0.038876 1 Zn d 1 + + Vector 36 Occ=0.000000D+00 E=-5.751737D+00 + MO Center= -7.2D-12, 3.8D-12, -1.7D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.694432 4 O py 83 -0.694426 5 O py + 75 0.155915 4 O d -1 89 0.155913 5 O d -1 + 28 0.072143 1 Zn d -1 33 -0.066370 1 Zn d -1 + + Vector 37 Occ=0.000000D+00 E=-5.751606D+00 + MO Center= -2.0D-07, 8.1D-12, 1.7D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.486154 2 O py 55 0.486154 3 O py + 69 -0.486598 4 O py 83 -0.486607 5 O py + 46 -0.112475 2 O d -2 60 0.112475 3 O d -2 + 75 -0.112861 4 O d -1 89 0.112863 5 O d -1 + 17 0.032169 1 Zn py + + Vector 38 Occ=0.000000D+00 E=-5.746894D+00 + MO Center= 2.0D-07, 4.5D-12, -1.5D-11, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.694487 2 O py 55 -0.694487 3 O py + 46 -0.155677 2 O d -2 60 -0.155677 3 O d -2 + 27 -0.072007 1 Zn d -2 32 0.066455 1 Zn d -2 + + Vector 39 Occ=0.000000D+00 E=-5.745496D+00 + MO Center= -4.9D-09, -1.5D-11, -2.2D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.648553 2 O pz 56 -0.648553 3 O pz + 68 -0.254636 4 O px 82 0.254636 5 O px + 49 0.144029 2 O d 1 63 0.144029 3 O d 1 + 30 0.091559 1 Zn d 1 35 -0.088458 1 Zn d 1 + 77 0.053730 4 O d 1 91 0.053730 5 O d 1 + + Vector 40 Occ=0.000000D+00 E=-5.676896D+00 + MO Center= 6.1D-10, -9.8D-09, 2.9D-08, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.004985 1 Zn px 13 -0.543043 1 Zn px + 68 -0.497835 4 O px 82 -0.497835 5 O px + 96 0.303884 6 O px 110 0.303884 7 O px + 10 0.247484 1 Zn px 39 -0.212390 2 O s + 53 0.212390 3 O s 43 0.121017 2 O px + + Vector 41 Occ=0.000000D+00 E=-5.675366D+00 + MO Center= 1.3D-08, -9.9D-09, 1.3D-09, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.979761 1 Zn pz 15 -0.531164 1 Zn pz + 42 -0.505637 2 O pz 56 -0.505637 3 O pz + 98 0.301806 6 O pz 112 0.301806 7 O pz + 12 0.243142 1 Zn pz 67 0.204936 4 O s + 81 -0.204936 5 O s 49 -0.117415 2 O d 1 + + Vector 42 Occ=0.000000D+00 E=-5.622769D+00 + MO Center= 3.8D-09, 2.8D-09, 8.2D-09, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.174321 1 Zn py 14 -0.677437 1 Zn py + 41 -0.376126 2 O py 55 -0.376126 3 O py + 69 -0.363823 4 O py 83 -0.363823 5 O py + 11 0.312999 1 Zn py 95 -0.185696 6 O s + 109 0.185696 7 O s 94 -0.164674 6 O s + + Vector 43 Occ=0.000000D+00 E=-5.583015D+00 + MO Center= -4.9D-12, -6.4D-08, 1.4D-11, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.696952 6 O pz 112 -0.696952 7 O pz + 103 -0.144962 6 O d -1 117 -0.144962 7 O d -1 + 33 0.072493 1 Zn d -1 28 -0.051821 1 Zn d -1 + 101 -0.025972 6 O pz 115 0.025972 7 O pz + + Vector 44 Occ=0.000000D+00 E=-5.582935D+00 + MO Center= 3.4D-11, -6.3D-08, -1.2D-11, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.696953 6 O px 110 -0.696953 7 O px + 102 -0.144952 6 O d -2 116 -0.144952 7 O d -2 + 32 0.072490 1 Zn d -2 27 -0.051883 1 Zn d -2 + 99 -0.025970 6 O px 113 0.025970 7 O px + + Vector 45 Occ=0.000000D+00 E=-5.540500D+00 + MO Center= 3.6D-10, 7.5D-08, 8.4D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.787006 1 Zn pz 98 -0.611556 6 O pz + 112 -0.611556 7 O pz 15 -0.442964 1 Zn pz + 12 0.203917 1 Zn pz 42 -0.160865 2 O pz + 56 -0.160865 3 O pz 103 0.130243 6 O d -1 + 117 -0.130243 7 O d -1 66 0.127303 4 O s + + Vector 46 Occ=0.000000D+00 E=-5.540068D+00 + MO Center= 4.0D-10, 7.4D-08, 8.4D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.793782 1 Zn px 96 -0.611147 6 O px + 110 -0.611147 7 O px 13 -0.445299 1 Zn px + 10 0.204088 1 Zn px 68 -0.158939 4 O px + 82 -0.158939 5 O px 102 0.130149 6 O d -2 + 116 -0.130149 7 O d -2 38 -0.126828 2 O s + + Vector 47 Occ=0.000000D+00 E=-4.941605D+00 + MO Center= 8.3D-12, 2.0D-11, -1.7D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.585115 4 O s 80 -0.585110 5 O s + 70 -0.506080 4 O pz 84 -0.506076 5 O pz + 65 0.189622 4 O s 79 -0.189621 5 O s + 76 -0.166367 4 O d 0 90 0.166365 5 O d 0 + 67 -0.134548 4 O s 81 0.134546 5 O s + + Vector 48 Occ=0.000000D+00 E=-4.941379D+00 + MO Center= -1.6D-08, 1.8D-11, 1.7D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.574712 4 O s 80 0.574717 5 O s + 70 -0.506999 4 O pz 84 0.507003 5 O pz + 65 0.185010 4 O s 79 0.185012 5 O s + 67 -0.183641 4 O s 81 -0.183642 5 O s + 34 0.160356 1 Zn d 0 76 -0.160236 4 O d 0 + + Vector 49 Occ=0.000000D+00 E=-4.938079D+00 + MO Center= -3.7D-06, 2.0D-11, 1.9D-11, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.584822 2 O s 52 -0.584823 3 O s + 40 0.506336 2 O px 54 0.506337 3 O px + 37 0.189549 2 O s 51 -0.189549 3 O s + 50 -0.143990 2 O d 2 64 0.143991 3 O d 2 + 39 -0.134220 2 O s 53 0.134220 3 O s + + Vector 50 Occ=0.000000D+00 E=-4.937625D+00 + MO Center= 3.7D-06, 1.9D-11, 2.9D-08, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.576981 2 O s 52 0.576980 3 O s + 40 0.507198 2 O px 54 -0.507197 3 O px + 39 -0.196099 2 O s 53 -0.196098 3 O s + 37 0.185174 2 O s 51 0.185174 3 O s + 36 0.151669 1 Zn d 2 50 -0.138648 2 O d 2 + + Vector 51 Occ=0.000000D+00 E=-4.850720D+00 + MO Center= 2.4D-11, -2.0D-06, 2.8D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.589013 6 O s 108 0.589014 7 O s + 97 0.516030 6 O py 111 -0.516030 7 O py + 93 0.188446 6 O s 95 -0.188575 6 O s + 107 0.188446 7 O s 109 -0.188575 7 O s + 36 -0.145779 1 Zn d 2 106 0.130226 6 O d 2 + + Vector 52 Occ=0.000000D+00 E=-4.848980D+00 + MO Center= 2.5D-11, 2.0D-06, 2.8D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.574014 6 O s 108 -0.574013 7 O s + 97 0.516511 6 O py 111 0.516511 7 O py + 93 0.187161 6 O s 107 -0.187161 7 O s + 106 0.131271 6 O d 2 120 -0.131270 7 O d 2 + 95 -0.118177 6 O s 109 0.118177 7 O s + + Vector 53 Occ=0.000000D+00 E=-3.718372D+00 + MO Center= -3.2D-09, -2.2D-08, -1.8D-08, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.970169 6 O s 109 0.970169 7 O s + 94 -0.785214 6 O s 108 -0.785214 7 O s + 100 -0.591404 6 O py 114 0.591404 7 O py + 67 -0.567878 4 O s 81 -0.567878 5 O s + 31 0.540637 1 Zn d 2 39 -0.479673 2 O s + + Vector 54 Occ=0.000000D+00 E=-3.693001D+00 + MO Center= -3.4D-08, -1.6D-10, -7.3D-08, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.968413 2 O s 53 0.968413 3 O s + 67 -0.934690 4 O s 81 -0.934690 5 O s + 38 -0.740204 2 O s 52 -0.740204 3 O s + 66 0.711697 4 O s 80 0.711697 5 O s + 29 0.590311 1 Zn d 0 43 -0.556822 2 O px + + Vector 55 Occ=0.000000D+00 E=-3.671288D+00 + MO Center= -1.7D-10, -2.4D-10, 8.5D-08, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.761981 4 O s 81 -1.761981 5 O s + 18 1.740471 1 Zn pz 66 -1.050703 4 O s + 80 1.050703 5 O s 73 1.000630 4 O pz + 87 1.000630 5 O pz 70 -0.318569 4 O pz + 84 -0.318569 5 O pz 15 -0.305564 1 Zn pz + + Vector 56 Occ=0.000000D+00 E=-3.668364D+00 + MO Center= 3.2D-08, -3.7D-10, -4.3D-10, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.760482 2 O s 53 1.760482 3 O s + 16 1.736473 1 Zn px 38 1.050528 2 O s + 52 -1.050528 3 O s 43 0.999826 2 O px + 57 0.999826 3 O px 40 -0.318502 2 O px + 54 -0.318502 3 O px 13 -0.303957 1 Zn px + + Vector 57 Occ=0.000000D+00 E=-3.636617D+00 + MO Center= -1.2D-10, 1.7D-08, -4.1D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -1.529636 6 O s 109 1.529636 7 O s + 17 1.411295 1 Zn py 94 0.986484 6 O s + 108 -0.986484 7 O s 100 0.899767 6 O py + 114 0.899767 7 O py 14 -0.327011 1 Zn py + 97 -0.323556 6 O py 111 -0.323556 7 O py + + Vector 58 Occ=0.000000D+00 E=-3.414533D+00 + MO Center= 4.0D-09, 4.1D-09, 4.0D-09, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.464291 1 Zn s 3 -1.579393 1 Zn s + 39 -1.074156 2 O s 53 -1.074156 3 O s + 67 -1.063923 4 O s 81 -1.063923 5 O s + 2 0.946370 1 Zn s 95 -0.924594 6 O s + 109 -0.924594 7 O s 38 0.655327 2 O s + + Vector 59 Occ=0.000000D+00 E=-3.259113D+00 + MO Center= -1.9D-11, -1.0D-09, -1.4D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.097628 1 Zn d -1 28 -0.430425 1 Zn d -1 + 69 0.165313 4 O py 83 -0.165313 5 O py + 98 -0.153944 6 O pz 112 0.153944 7 O pz + 23 0.082102 1 Zn d -1 75 -0.081180 4 O d -1 + 89 -0.081180 5 O d -1 103 -0.072853 6 O d -1 + + Vector 60 Occ=0.000000D+00 E=-3.258356D+00 + MO Center= -6.0D-10, -1.0D-09, -4.3D-11, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.098458 1 Zn d -2 27 -0.430408 1 Zn d -2 + 41 -0.164679 2 O py 55 0.164679 3 O py + 96 -0.154228 6 O px 110 0.154228 7 O px + 22 0.081800 1 Zn d -2 46 -0.080522 2 O d -2 + 60 -0.080522 3 O d -2 102 -0.073048 6 O d -2 + + Vector 61 Occ=0.000000D+00 E=-3.226332D+00 + MO Center= -6.0D-10, -2.5D-11, -1.5D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.047847 1 Zn d 1 30 -0.427271 1 Zn d 1 + 68 -0.173572 4 O px 82 0.173572 5 O px + 42 0.172564 2 O pz 56 -0.172564 3 O pz + 77 -0.088360 4 O d 1 91 -0.088360 5 O d 1 + 49 -0.087410 2 O d 1 63 -0.087410 3 O d 1 + + Vector 62 Occ=0.000000D+00 E=-2.784964D+00 + MO Center= -1.4D-09, 3.8D-11, -3.2D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -0.510849 4 O py 86 -0.510849 5 O py + 44 0.508003 2 O py 58 0.508003 3 O py + 41 -0.312450 2 O py 55 -0.312450 3 O py + 69 0.313849 4 O py 83 0.313849 5 O py + 75 -0.249820 4 O d -1 89 0.249820 5 O d -1 + + Vector 63 Occ=0.000000D+00 E=-2.727190D+00 + MO Center= -4.3D-10, -2.9D-09, -4.8D-09, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.562169 4 O px 85 0.562169 5 O px + 99 -0.453457 6 O px 113 -0.453457 7 O px + 68 -0.333922 4 O px 82 -0.333922 5 O px + 96 0.281648 6 O px 110 0.281648 7 O px + 77 -0.272770 4 O d 1 91 0.272770 5 O d 1 + + Vector 64 Occ=0.000000D+00 E=-2.725214D+00 + MO Center= -2.0D-09, -3.1D-09, -2.8D-10, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.561135 2 O pz 59 0.561135 3 O pz + 101 -0.454933 6 O pz 115 -0.454933 7 O pz + 42 -0.333344 2 O pz 56 -0.333344 3 O pz + 98 0.282306 6 O pz 112 0.282306 7 O pz + 49 0.271747 2 O d 1 63 -0.271747 3 O d 1 + + Vector 65 Occ=0.000000D+00 E=-2.532454D+00 + MO Center= 1.5D-09, -2.5D-11, 3.7D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.491671 4 O px 85 -0.491671 5 O px + 45 0.488660 2 O pz 59 -0.488660 3 O pz + 77 -0.323672 4 O d 1 91 -0.323672 5 O d 1 + 49 0.321273 2 O d 1 63 0.321273 3 O d 1 + 42 -0.310850 2 O pz 56 0.310850 3 O pz + + Vector 66 Occ=0.000000D+00 E=-2.507113D+00 + MO Center= -1.9D-11, 1.6D-10, 3.8D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.564989 4 O py 86 -0.564989 5 O py + 101 0.423936 6 O pz 115 -0.423936 7 O pz + 75 0.351680 4 O d -1 89 0.351680 5 O d -1 + 69 -0.335174 4 O py 83 0.335174 5 O py + 98 -0.281568 6 O pz 112 0.281568 7 O pz + + Vector 67 Occ=0.000000D+00 E=-2.504979D+00 + MO Center= 1.2D-10, 6.9D-10, -4.7D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.564050 2 O py 58 -0.564050 3 O py + 99 -0.425852 6 O px 113 0.425852 7 O px + 46 -0.350283 2 O d -2 60 -0.350283 3 O d -2 + 41 -0.334870 2 O py 55 0.334870 3 O py + 96 0.282123 6 O px 110 -0.282123 7 O px + + Vector 68 Occ=0.000000D+00 E=-2.480096D+00 + MO Center= -1.4D-09, 2.9D-10, -3.7D-09, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.076115 1 Zn d 2 95 1.738082 6 O s + 109 1.738082 7 O s 34 1.176550 1 Zn d 0 + 39 -0.856688 2 O s 53 -0.856688 3 O s + 67 -0.831671 4 O s 81 -0.831671 5 O s + 94 -0.509757 6 O s 108 -0.509757 7 O s + + Vector 69 Occ=0.000000D+00 E=-2.378203D+00 + MO Center= -2.0D-09, -2.5D-09, -4.7D-09, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.018980 1 Zn d 0 67 -1.492513 4 O s + 81 -1.492513 5 O s 39 1.473756 2 O s + 53 1.473756 3 O s 36 -1.135072 1 Zn d 2 + 66 0.415822 4 O s 80 0.415822 5 O s + 38 -0.411025 2 O s 52 -0.411025 3 O s + + Vector 70 Occ=0.000000D+00 E=-2.340582D+00 + MO Center= 1.0D-09, 8.0D-10, 2.9D-09, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.147254 1 Zn py 95 -0.813022 6 O s + 109 0.813022 7 O s 44 -0.513426 2 O py + 58 -0.513426 3 O py 72 -0.509921 4 O py + 86 -0.509921 5 O py 94 0.464869 6 O s + 108 -0.464869 7 O s 14 -0.383738 1 Zn py + + Vector 71 Occ=0.000000D+00 E=-2.322604D+00 + MO Center= 5.2D-10, 1.6D-09, -7.4D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.078840 1 Zn pz 67 0.806376 4 O s + 81 -0.806376 5 O s 101 -0.518457 6 O pz + 115 -0.518457 7 O pz 66 -0.444236 4 O s + 80 0.444236 5 O s 45 -0.429770 2 O pz + 59 -0.429770 3 O pz 15 -0.334190 1 Zn pz + + Vector 72 Occ=0.000000D+00 E=-2.322140D+00 + MO Center= -1.1D-10, 1.3D-09, 1.2D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.084740 1 Zn px 39 -0.808988 2 O s + 53 0.808988 3 O s 99 -0.521361 6 O px + 113 -0.521361 7 O px 38 0.444856 2 O s + 52 -0.444856 3 O s 71 -0.429672 4 O px + 85 -0.429672 5 O px 13 -0.335652 1 Zn px + + Vector 73 Occ=0.000000D+00 E=-2.216686D+00 + MO Center= 2.0D-10, 8.6D-10, -9.2D-08, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.651181 4 O d -2 88 0.651181 5 O d -2 + 32 0.397551 1 Zn d -2 99 -0.297772 6 O px + 113 0.297772 7 O px 44 -0.225240 2 O py + 58 0.225240 3 O py 102 0.143402 6 O d -2 + 116 0.143402 7 O d -2 96 0.130842 6 O px + + Vector 74 Occ=0.000000D+00 E=-2.213453D+00 + MO Center= -4.0D-08, 8.6D-10, 3.5D-10, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.650007 2 O d -1 61 0.650007 3 O d -1 + 33 0.402608 1 Zn d -1 101 -0.300737 6 O pz + 115 0.300737 7 O pz 72 0.225967 4 O py + 86 -0.225967 5 O py 103 0.145671 6 O d -1 + 117 0.145671 7 O d -1 98 0.132176 6 O pz + + Vector 75 Occ=0.000000D+00 E=-2.177098D+00 + MO Center= 3.5D-12, 9.0D-12, 9.1D-08, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.707094 4 O d -2 88 -0.707094 5 O d -2 + + Vector 76 Occ=0.000000D+00 E=-2.175754D+00 + MO Center= 1.3D-12, 6.2D-11, -1.0D-08, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.702912 4 O d 2 92 -0.702912 5 O d 2 + 49 0.058500 2 O d 1 63 -0.058500 3 O d 1 + 103 0.043032 6 O d -1 117 -0.043032 7 O d -1 + 101 -0.027773 6 O pz 115 -0.027773 7 O pz + + Vector 77 Occ=0.000000D+00 E=-2.173267D+00 + MO Center= 3.9D-08, 9.9D-12, 3.8D-11, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.707094 2 O d -1 61 -0.707094 3 O d -1 + + Vector 78 Occ=0.000000D+00 E=-2.172009D+00 + MO Center= -5.2D-09, 6.2D-11, 1.6D-11, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.606127 2 O d 0 62 -0.606127 3 O d 0 + 50 0.355942 2 O d 2 64 -0.355942 3 O d 2 + 77 0.059039 4 O d 1 91 -0.059039 5 O d 1 + 102 -0.043025 6 O d -2 116 0.043025 7 O d -2 + 99 0.027332 6 O px 113 0.027332 7 O px + + Vector 79 Occ=0.000000D+00 E=-2.115314D+00 + MO Center= 7.9D-09, -2.3D-08, 1.7D-08, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.640380 1 Zn d 0 39 0.473005 2 O s + 53 0.473005 3 O s 67 -0.465528 4 O s + 81 -0.465528 5 O s 104 0.407277 6 O d 0 + 118 0.407277 7 O d 0 36 -0.384169 1 Zn d 2 + 78 0.358954 4 O d 2 92 0.358954 5 O d 2 + + Vector 80 Occ=0.000000D+00 E=-2.107453D+00 + MO Center= -2.0D-10, -3.6D-08, -4.4D-10, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.701482 1 Zn d 1 105 0.563804 6 O d 1 + 119 0.563804 7 O d 1 45 0.360054 2 O pz + 59 -0.360054 3 O pz 71 -0.356669 4 O px + 85 0.356669 5 O px 49 0.252908 2 O d 1 + 63 0.252908 3 O d 1 77 0.252408 4 O d 1 + + Vector 81 Occ=0.000000D+00 E=-2.035442D+00 + MO Center= -3.4D-11, 2.3D-08, -7.4D-11, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 0.607976 6 O d 0 118 -0.607976 7 O d 0 + 106 -0.350409 6 O d 2 120 0.350409 7 O d 2 + 75 -0.059876 4 O d -1 89 0.059876 5 O d -1 + 46 -0.058933 2 O d -2 60 0.058933 3 O d -2 + + Vector 82 Occ=0.000000D+00 E=-2.034382D+00 + MO Center= 3.8D-12, 2.5D-08, 8.0D-12, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.707107 6 O d 1 119 -0.707107 7 O d 1 + + Vector 83 Occ=0.000000D+00 E=-1.947550D+00 + MO Center= -3.7D-08, -1.6D-09, -1.5D-07, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671129 1 Zn s 4 0.560109 1 Zn s + 3 -0.554963 1 Zn s 76 -0.535152 4 O d 0 + 90 -0.535152 5 O d 0 67 -0.352460 4 O s + 81 -0.352460 5 O s 95 -0.345873 6 O s + 109 -0.345873 7 O s 2 0.338036 1 Zn s + + Vector 84 Occ=0.000000D+00 E=-1.941616D+00 + MO Center= -2.2D-08, 1.1D-08, -4.3D-08, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.519601 1 Zn d 1 77 0.418373 4 O d 1 + 91 0.418373 5 O d 1 49 0.415245 2 O d 1 + 63 0.415245 3 O d 1 105 -0.375986 6 O d 1 + 119 -0.375986 7 O d 1 45 0.124938 2 O pz + 59 -0.124938 3 O pz 71 -0.118073 4 O px + + Vector 85 Occ=0.000000D+00 E=-1.934527D+00 + MO Center= 1.9D-08, -1.8D-08, -2.6D-07, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.835871 1 Zn pz 76 0.573896 4 O d 0 + 90 -0.573896 5 O d 0 67 0.381190 4 O s + 81 -0.381190 5 O s 73 0.328728 4 O pz + 87 0.328728 5 O pz 49 -0.322173 2 O d 1 + 63 0.322173 3 O d 1 15 -0.246107 1 Zn pz + + Vector 86 Occ=0.000000D+00 E=-1.932419D+00 + MO Center= -2.4D-06, -1.8D-08, 3.6D-08, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.822865 1 Zn px 50 -0.497947 2 O d 2 + 64 0.497948 3 O d 2 39 -0.376702 2 O s + 53 0.376702 3 O s 77 0.329316 4 O d 1 + 91 -0.329316 5 O d 1 43 0.325881 2 O px + 57 0.325881 3 O px 48 0.280878 2 O d 0 + + Vector 87 Occ=0.000000D+00 E=-1.932084D+00 + MO Center= 2.4D-06, 5.0D-10, 4.0D-07, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.454379 2 O d 2 64 0.454378 3 O d 2 + 76 -0.414056 4 O d 0 90 -0.414056 5 O d 0 + 48 -0.300888 2 O d 0 62 -0.300888 3 O d 0 + 29 0.197539 1 Zn d 0 40 0.195857 2 O px + 54 -0.195857 3 O px 43 -0.184919 2 O px + + Vector 88 Occ=0.000000D+00 E=-1.922746D+00 + MO Center= 5.3D-10, 1.5D-08, -3.3D-08, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.670082 1 Zn d -1 75 0.505899 4 O d -1 + 89 0.505899 5 O d -1 103 0.414174 6 O d -1 + 117 0.414174 7 O d -1 101 -0.324356 6 O pz + 115 0.324356 7 O pz 47 -0.210087 2 O d -1 + 61 -0.210087 3 O d -1 98 0.166300 6 O pz + + Vector 89 Occ=0.000000D+00 E=-1.920926D+00 + MO Center= -1.2D-08, 1.5D-08, 1.1D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.675521 1 Zn d -2 46 0.505687 2 O d -2 + 60 0.505687 3 O d -2 102 0.416664 6 O d -2 + 116 0.416664 7 O d -2 99 -0.324382 6 O px + 113 0.324382 7 O px 74 -0.207397 4 O d -2 + 88 -0.207397 5 O d -2 96 0.166233 6 O px + + Vector 90 Occ=0.000000D+00 E=-1.906106D+00 + MO Center= 2.8D-09, -3.4D-08, 4.1D-09, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.547668 6 O d 2 120 0.547668 7 O d 2 + 36 -0.436518 1 Zn d 2 5 0.399785 1 Zn s + 95 -0.353850 6 O s 109 -0.353850 7 O s + 104 0.312778 6 O d 0 118 0.312778 7 O d 0 + 100 0.253910 6 O py 114 -0.253910 7 O py + + Vector 91 Occ=0.000000D+00 E=-1.895206D+00 + MO Center= 6.1D-09, 3.2D-08, 2.1D-08, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.413827 6 O d 2 120 -0.413827 7 O d 2 + 17 0.401662 1 Zn py 75 -0.364313 4 O d -1 + 89 0.364313 5 O d -1 46 0.352180 2 O d -2 + 60 -0.352180 3 O d -2 104 0.236422 6 O d 0 + 118 -0.236422 7 O d 0 95 -0.213096 6 O s + + Vector 92 Occ=0.000000D+00 E=-1.813276D+00 + MO Center= 9.9D-10, -1.1D-10, 2.0D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.417519 4 O d -1 89 -0.417519 5 O d -1 + 46 0.410782 2 O d -2 60 -0.410782 3 O d -2 + 72 -0.318243 4 O py 86 -0.318243 5 O py + 44 0.287480 2 O py 58 0.287480 3 O py + 104 0.083034 6 O d 0 118 -0.083034 7 O d 0 + + Vector 93 Occ=0.000000D+00 E=-1.808324D+00 + MO Center= 1.4D-09, 1.3D-10, -1.5D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.502171 4 O d 1 91 -0.502171 5 O d 1 + 71 0.495833 4 O px 85 0.495833 5 O px + 16 -0.411012 1 Zn px 50 0.165898 2 O d 2 + 64 -0.165898 3 O d 2 48 -0.150697 2 O d 0 + 62 0.150697 3 O d 0 13 0.119896 1 Zn px + + Vector 94 Occ=0.000000D+00 E=-1.805846D+00 + MO Center= -7.2D-09, 1.4D-10, 2.7D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.507778 2 O d 1 63 0.507778 3 O d 1 + 45 0.493313 2 O pz 59 0.493313 3 O pz + 18 -0.398144 1 Zn pz 76 -0.209267 4 O d 0 + 90 0.209267 5 O d 0 15 0.116230 1 Zn pz + 42 -0.116268 2 O pz 56 -0.116268 3 O pz + + Vector 95 Occ=0.000000D+00 E=-1.786840D+00 + MO Center= -1.6D-10, 2.9D-09, -1.8D-09, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.607488 1 Zn py 106 0.392852 6 O d 2 + 120 -0.392852 7 O d 2 44 -0.387632 2 O py + 58 -0.387632 3 O py 72 -0.363383 4 O py + 86 -0.363383 5 O py 46 -0.243847 2 O d -2 + 60 0.243847 3 O d -2 104 0.223404 6 O d 0 + + Vector 96 Occ=0.000000D+00 E=-1.733156D+00 + MO Center= 1.0D-08, 1.6D-11, 2.2D-08, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.419274 4 O px 85 -0.419274 5 O px + 45 0.410596 2 O pz 59 -0.410596 3 O pz + 49 -0.368049 2 O d 1 63 -0.368049 3 O d 1 + 77 0.362713 4 O d 1 91 0.362713 5 O d 1 + 68 -0.117867 4 O px 82 0.117867 5 O px + + Vector 97 Occ=0.000000D+00 E=-1.729970D+00 + MO Center= 1.1D-10, -6.5D-08, 1.4D-10, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.563623 6 O d -2 116 -0.563623 7 O d -2 + 99 0.440078 6 O px 113 0.440078 7 O px + 16 -0.264437 1 Zn px 19 0.123945 1 Zn px + 50 0.120207 2 O d 2 64 -0.120207 3 O d 2 + 96 -0.094546 6 O px 110 -0.094546 7 O px + + Vector 98 Occ=0.000000D+00 E=-1.729936D+00 + MO Center= 2.2D-11, -6.9D-08, 3.4D-10, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.564140 6 O d -1 117 -0.564140 7 O d -1 + 101 0.439778 6 O pz 115 0.439778 7 O pz + 18 -0.262291 1 Zn pz 21 0.123815 1 Zn pz + 76 -0.119747 4 O d 0 90 0.119747 5 O d 0 + 98 -0.094357 6 O pz 112 -0.094357 7 O pz + + Vector 99 Occ=0.000000D+00 E=-1.698264D+00 + MO Center= 1.3D-11, 7.1D-08, 1.2D-08, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.467728 4 O py 86 -0.467728 5 O py + 103 0.464319 6 O d -1 117 0.464319 7 O d -1 + 101 0.292209 6 O pz 115 -0.292209 7 O pz + 75 -0.287643 4 O d -1 89 -0.287643 5 O d -1 + 33 0.217855 1 Zn d -1 69 -0.134253 4 O py + + Vector 100 Occ=0.000000D+00 E=-1.697269D+00 + MO Center= 5.0D-09, 6.8D-08, 2.7D-11, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.463660 2 O py 58 -0.463660 3 O py + 102 -0.462405 6 O d -2 116 -0.462405 7 O d -2 + 99 -0.297010 6 O px 113 0.297010 7 O px + 46 0.290391 2 O d -2 60 0.290391 3 O d -2 + 32 -0.208745 1 Zn d -2 41 -0.132870 2 O py + + Vector 101 Occ=0.000000D+00 E=-1.626898D+00 + MO Center= 6.9D-10, 5.3D-10, 1.5D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.677692 1 Zn d 2 95 2.294498 6 O s + 109 2.294498 7 O s 34 1.518040 1 Zn d 0 + 39 -1.032711 2 O s 53 -1.032711 3 O s + 67 -1.002166 4 O s 81 -1.002166 5 O s + 94 -0.700155 6 O s 108 -0.700155 7 O s + + Vector 102 Occ=0.000000D+00 E=-1.570248D+00 + MO Center= 2.1D-10, 2.6D-09, 4.4D-10, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.781383 1 Zn d 0 67 -2.014091 4 O s + 81 -2.014091 5 O s 39 1.997608 2 O s + 53 1.997608 3 O s 36 -1.579995 1 Zn d 2 + 66 0.554966 4 O s 80 0.554966 5 O s + 38 -0.550599 2 O s 52 -0.550599 3 O s + + Vector 103 Occ=0.000000D+00 E=-1.458746D+00 + MO Center= 1.1D-10, 2.4D-09, 1.5D-09, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.535859 1 Zn d -1 101 -0.944492 6 O pz + 115 0.944492 7 O pz 72 0.929956 4 O py + 86 -0.929956 5 O py 98 0.274697 6 O pz + 112 -0.274697 7 O pz 69 -0.254245 4 O py + 83 0.254245 5 O py 28 -0.180785 1 Zn d -1 + + Vector 104 Occ=0.000000D+00 E=-1.458490D+00 + MO Center= 6.9D-10, 2.2D-09, 2.4D-10, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.535938 1 Zn d -2 99 -0.943061 6 O px + 113 0.943061 7 O px 44 -0.931910 2 O py + 58 0.931910 3 O py 96 0.274214 6 O px + 110 -0.274214 7 O px 41 0.254902 2 O py + 55 -0.254902 3 O py 27 -0.180724 1 Zn d -2 + + Vector 105 Occ=0.000000D+00 E=-1.450772D+00 + MO Center= 5.2D-10, 4.0D-10, 1.3D-09, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.664519 1 Zn d 1 45 0.973247 2 O pz + 59 -0.973247 3 O pz 71 -0.970082 4 O px + 85 0.970082 5 O px 42 -0.262877 2 O pz + 56 0.262877 3 O pz 68 0.261788 4 O px + 82 -0.261788 5 O px 105 -0.206005 6 O d 1 + + Vector 106 Occ=0.000000D+00 E=-1.219238D+00 + MO Center= -8.2D-10, -8.5D-10, -1.3D-09, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.582153 1 Zn s 39 -1.355938 2 O s + 53 -1.355938 3 O s 67 -1.351055 4 O s + 81 -1.351055 5 O s 4 -0.962677 1 Zn s + 95 -0.687514 6 O s 109 -0.687514 7 O s + 38 0.535843 2 O s 52 0.535843 3 O s + + Vector 107 Occ=0.000000D+00 E=-4.800849D-01 + MO Center= 1.8D-10, 1.2D-09, 3.7D-10, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.886535 1 Zn py 95 -1.101000 6 O s + 109 1.101000 7 O s 94 0.425076 6 O s + 108 -0.425076 7 O s 44 -0.415614 2 O py + 58 -0.415614 3 O py 72 -0.415455 4 O py + 86 -0.415455 5 O py 41 0.118887 2 O py + + Vector 108 Occ=0.000000D+00 E=-4.061247D-01 + MO Center= 1.4D-10, 2.8D-10, 1.4D-09, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.872815 1 Zn pz 67 1.098738 4 O s + 81 -1.098738 5 O s 66 -0.421532 4 O s + 80 0.421532 5 O s 101 -0.407667 6 O pz + 115 -0.407667 7 O pz 45 -0.399305 2 O pz + 59 -0.399305 3 O pz 98 0.120813 6 O pz + + Vector 109 Occ=0.000000D+00 E=-4.058179D-01 + MO Center= 9.0D-10, 2.8D-10, 2.8D-10, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.873011 1 Zn px 39 -1.099104 2 O s + 53 1.099104 3 O s 38 0.421858 2 O s + 52 -0.421858 3 O s 99 -0.407552 6 O px + 113 -0.407552 7 O px 71 -0.399051 4 O px + 85 -0.399051 5 O px 96 0.120767 6 O px + + Vector 110 Occ=0.000000D+00 E=-2.113446D-01 + MO Center= 3.6D-11, -6.7D-08, -3.8D-10, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.760015 6 O py 114 -0.760015 7 O py + 95 0.439566 6 O s 109 0.439566 7 O s + 94 -0.410874 6 O s 108 -0.410874 7 O s + 4 0.325591 1 Zn s 97 -0.287471 6 O py + 111 0.287471 7 O py 3 -0.177629 1 Zn s + + Vector 111 Occ=0.000000D+00 E=-1.654242D-01 + MO Center= 2.6D-11, 6.6D-08, 4.6D-11, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.861393 6 O py 114 0.861393 7 O py + 17 0.700775 1 Zn py 95 0.552430 6 O s + 109 -0.552430 7 O s 94 -0.456204 6 O s + 108 0.456204 7 O s 20 -0.351062 1 Zn py + 97 -0.304494 6 O py 111 -0.304494 7 O py + + Vector 112 Occ=0.000000D+00 E=-8.095259D-02 + MO Center= -9.9D-09, 2.0D-11, -2.3D-08, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.574448 4 O pz 87 -0.574448 5 O pz + 43 0.560365 2 O px 57 -0.560365 3 O px + 67 -0.286032 4 O s 81 -0.286032 5 O s + 39 0.279736 2 O s 53 0.279736 3 O s + 66 0.275817 4 O s 80 0.275817 5 O s + + Vector 113 Occ=0.000000D+00 E=-2.318863D-02 + MO Center= 4.8D-11, 6.8D-11, -2.9D-08, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.934550 4 O pz 87 0.934550 5 O pz + 18 0.835886 1 Zn pz 67 -0.424798 4 O s + 81 0.424798 5 O s 66 0.406694 4 O s + 80 -0.406694 5 O s 21 -0.339652 1 Zn pz + 70 -0.313307 4 O pz 84 -0.313307 5 O pz + + Vector 114 Occ=0.000000D+00 E=-2.117795D-02 + MO Center= -2.7D-08, 4.6D-11, 6.1D-11, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.934518 2 O px 57 0.934518 3 O px + 16 0.835422 1 Zn px 39 0.424432 2 O s + 53 -0.424432 3 O s 38 -0.406547 2 O s + 52 0.406547 3 O s 19 -0.338801 1 Zn px + 40 -0.313363 2 O px 54 -0.313363 3 O px + + Vector 115 Occ=0.000000D+00 E= 7.980701D-03 + MO Center= 3.7D-08, 1.6D-09, 5.3D-08, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.127810 1 Zn s 43 0.637993 2 O px + 57 -0.637993 3 O px 73 -0.624771 4 O pz + 87 0.624771 5 O pz 3 -0.538311 1 Zn s + 2 0.301037 1 Zn s 38 -0.268005 2 O s + 39 0.268012 2 O s 52 -0.268005 3 O s + + Vector 116 Occ=0.000000D+00 E= 9.259360D-01 + MO Center= 2.0D-11, 7.4D-11, 8.6D-11, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.419250 1 Zn s 5 1.408023 1 Zn s + 4 -0.470542 1 Zn s 39 -0.123806 2 O s + 53 -0.123806 3 O s 67 -0.123741 4 O s + 81 -0.123741 5 O s 95 -0.088468 6 O s + 109 -0.088468 7 O s 3 0.068908 1 Zn s + + Vector 117 Occ=0.000000D+00 E= 5.059156D+01 + MO Center= -3.8D-11, -4.5D-14, -5.1D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.158214 1 Zn px 10 0.674133 1 Zn px + 13 -0.413513 1 Zn px 16 0.254712 1 Zn px + 39 -0.092801 2 O s 53 0.092801 3 O s + 43 0.059171 2 O px 57 0.059171 3 O px + 71 -0.026265 4 O px 85 -0.026265 5 O px + + Vector 118 Occ=0.000000D+00 E= 5.065110D+01 + MO Center= -5.4D-14, -1.2D-13, -8.1D-11, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.158113 1 Zn pz 12 0.672903 1 Zn pz + 15 -0.412704 1 Zn pz 18 0.254210 1 Zn pz + 67 0.092615 4 O s 81 -0.092615 5 O s + 73 0.059051 4 O pz 87 0.059051 5 O pz + 45 -0.026214 2 O pz 59 -0.026214 3 O pz + + Vector 119 Occ=0.000000D+00 E= 5.066685D+01 + MO Center= -5.2D-14, -8.3D-11, -1.0D-13, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.158316 1 Zn py 11 0.674215 1 Zn py + 14 -0.414897 1 Zn py 17 0.243421 1 Zn py + 95 -0.086743 6 O s 109 0.086743 7 O s + 100 0.060409 6 O py 114 0.060409 7 O py + 94 0.028794 6 O s 108 -0.028794 7 O s + + Vector 120 Occ=0.000000D+00 E= 7.022870D+01 + MO Center= 3.8D-11, 8.2D-11, 8.0D-11, r^2= 5.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.507709 1 Zn s 2 1.414594 1 Zn s + 3 -0.928492 1 Zn s 4 0.421343 1 Zn s + 39 -0.096353 2 O s 53 -0.096353 3 O s + 67 -0.096465 4 O s 81 -0.096465 5 O s + 43 0.066024 2 O px 57 -0.066024 3 O px + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 8 9 6 7 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.989 + beta 1 2 3 4 5 6 7 9 10 8 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 15 14 13 18 19 20 21 16 - overlap 0.989 1.000 1.000 1.000 1.000 0.980 0.998 0.988 0.999 0.974 + beta 14 15 12 13 11 16 18 19 17 20 + overlap 0.993 1.000 1.000 1.000 0.992 1.000 1.000 1.000 1.000 0.997 alpha 21 22 23 24 25 26 27 28 29 30 - beta 17 26 23 25 24 22 42 29 41 43 - overlap 0.999 0.995 0.985 0.989 0.998 0.981 0.781 0.794 0.977 0.780 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 38 39 44 37 33 40 30 36 35 31 - overlap 0.913 0.977 0.990 0.742 0.761 0.942 0.735 0.830 0.814 0.949 + beta 31 32 34 33 35 36 37 38 39 41 + overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 41 42 43 44 45 46 47 48 49 50 - beta 34 32 27 28 45 46 48 49 47 52 - overlap 0.806 0.826 0.956 0.963 0.993 0.990 0.989 0.989 0.994 0.993 + beta 40 42 43 44 45 46 47 48 49 50 + overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 51 56 57 54 54 53 62 63 60 - overlap 0.959 0.992 0.983 0.750 0.667 0.695 0.994 0.939 0.939 0.886 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 61 62 63 64 65 66 67 68 69 70 - beta 59 61 55 69 67 64 65 66 68 71 - overlap 0.725 0.888 0.700 0.997 0.908 0.811 0.992 0.959 0.783 0.999 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 - beta 72 70 75 73 74 76 77 78 96 92 - overlap 0.999 0.999 0.998 0.995 0.999 0.983 0.901 0.905 0.932 0.879 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 81 82 83 84 85 86 87 88 89 90 - beta 93 94 89 90 91 88 85 95 100 97 - overlap 0.879 0.985 0.860 0.934 0.929 0.699 0.668 0.770 0.955 0.996 + beta 81 82 83 84 85 86 87 88 89 90 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 - beta 98 102 83 88 86 85 80 81 82 79 - overlap 0.940 0.921 0.956 0.711 0.749 0.689 1.000 0.986 0.993 0.982 + beta 91 92 93 94 95 96 98 97 99 100 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 101 102 103 104 105 106 107 108 109 110 - beta 99 84 103 105 106 104 107 108 111 112 - overlap 0.747 0.746 0.898 0.948 0.944 0.962 0.797 0.830 1.000 0.995 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - alpha 111 112 113 114 115 - beta 110 109 114 115 113 - overlap 0.981 0.987 0.987 0.981 0.995 + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 116 118 119 117 120 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + -------------------------- Expectation value of S2: -------------------------- - = 5.9856 (Exact = 2.0000) - + = 2.0019 (Exact = 2.0000) + center of mass -------------- @@ -2854,79 +2936,78 @@ task dft property 960.739095236686 0.000000000000 0.000000000000 0.000000000000 913.901636372590 0.000000000000 0.000000000000 0.000000000000 960.739095236686 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -40.000000 -38.000000 78.000000 - - 1 1 0 0 0.009842 -0.004295 0.014137 0.000000 - 1 0 1 0 0.001783 -0.004251 0.006034 0.000000 - 1 0 0 1 0.000506 0.000584 -0.000078 0.000000 - - 2 2 0 0 -34.430272 -152.631405 -110.346982 228.548116 - 2 1 1 0 0.000000 0.000001 -0.000000 0.000000 - 2 1 0 1 -0.000298 0.000015 -0.000313 0.000000 - 2 0 2 0 -37.091936 -166.961531 -122.104703 251.974298 - 2 0 1 1 -0.000001 -0.000000 -0.000001 0.000000 - 2 0 0 2 -33.523933 -106.056762 -156.015287 228.548116 - - - Task times cpu: 58.4s wall: 58.4s - + 0 0 0 0 50.000000 -10.000000 -8.000000 68.000000 + + 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 0 170.303398 -29.199837 -29.044881 228.548116 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000009 0.000001 -0.000009 0.000000 + 2 0 2 0 188.036185 -32.138096 -31.800016 251.974298 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 170.467425 -29.209385 -28.871305 228.548116 + + Task times cpu: 1.8s wall: 1.8s + + NWChem Input Module ------------------- - - + + NWChem Property Module ---------------------- - - + + dft_zorahyperf_zno6bq - - + + NWChem DFT Module ----------------- - - + + dft_zorahyperf_zno6bq - - + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - zn def2-svp 11 31 5s3p2d1f + zn stuttgart rsc 1997 14 36 6s5p3d O def2-svp 6 14 3s2p1d - O1 def2-svp 6 14 3s2p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 13 - No. of electrons : 78 - Alpha electrons : 40 - Beta electrons : 38 - Charge : 0 + No. of electrons : 18 + Alpha electrons : 10 + Beta electrons : 8 + Charge : -10 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 99 This is a Direct SCF calculation. - AO basis - number of functions: 115 - number of shells: 47 + AO basis - number of functions: 120 + number of shells: 50 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PBE0 Method XC Functional @@ -2934,22 +3015,22 @@ task dft property PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- - Grid used for XC integration: xfine + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - zn 1.35 160 8.0 1454 - O 0.60 100 10.0 1454 - O1 0.60 100 10.0 1454 - bqZn 0.00 0 0.0 0 + zn 1.35 140 16.0 974 + O 0.60 70 10.0 590 + O1 0.60 70 10.0 590 + bq_zn 0.00 0 0.0 0 Grid pruning is: off - Number of quadrature shells: 760 + Number of quadrature shells: 560 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2964,108 +3045,75 @@ task dft property dE on: start ASAP start dE off: 2 iters 99 iters 99 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-13 + Schwarz screening/accCoul: 1.00D-09 dft: using ZORA - + Superposition of Atomic Density Guess ------------------------------------- - - Sum of atomic energies: -2225.70840314 + + Sum of atomic energies: -693.02059545 Performing ZORA calculations ---------------------------- - + Read atomic ZORA corrections from ./dft_zorahyperf_zno6bq.zora_sf - dft_zora_read: failed to open./dft_zorahyperf_zno6bq.zora_sf - Generating atomic ZORA corrections - ---------------------------------- - - In dft_scf:: zora:Knucl= F - Local filesystem for scratch_dir - - Grid_pts file = ./dft_zorahyperf_zno6bq.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 81 Max. recs in file = 413416 - - - Wrote atomic ZORA corrections to ./dft_zorahyperf_zno6bq.zora_sf - Loading old vectors from job with title : dft_zorahyperf_zno6bq - Time after variat. SCF: 66.4 - Time prior to 1st pass: 66.4 + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 + + Grid_pts file = /big_scratch/dft_zorahyperf_zno6bq.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 28950016 + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.19 25191788 - Stack Space remaining (MW): 26.19 26186476 + Heap Space remaining (MW): 85.61 85609410 + Stack Space remaining (MW): 142.68 142684636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2252.7428788967 -2.79D+03 1.25D-03 6.19D-01 68.5 - 1.27D-03 6.13D-01 - d= 0,ls=0.0,diis 2 -2252.7481401573 -5.26D-03 6.48D-04 4.21D-03 70.6 - 7.46D-04 4.18D-03 - d= 0,ls=0.0,diis 3 -2252.7429904487 5.15D-03 5.63D-04 2.16D-02 72.7 - 1.62D-03 2.18D-02 - d= 0,ls=0.0,diis 4 -2252.7375193936 5.47D-03 2.77D-04 2.15D-02 74.9 - 1.18D-03 2.22D-02 - d= 0,ls=0.0,diis 5 -2252.7492318121 -1.17D-02 9.91D-05 3.22D-05 77.0 - 4.42D-05 3.06D-05 - d= 0,ls=0.0,diis 6 -2252.7492766845 -4.49D-05 5.38D-05 2.28D-05 79.1 - 6.73D-06 1.15D-05 - d= 0,ls=0.0,diis 7 -2252.7493041374 -2.75D-05 6.52D-05 2.14D-05 81.3 - 1.40D-05 1.07D-05 - d= 0,ls=0.0,diis 8 -2252.7492630656 4.11D-05 9.65D-05 3.79D-05 83.4 - 2.80D-05 2.62D-05 - d= 0,ls=0.0,diis 9 -2252.7492398480 2.32D-05 1.10D-04 1.45D-05 85.5 - 1.50D-05 1.37D-05 - d= 0,ls=0.0,diis 10 -2252.7492307321 9.12D-06 2.92D-05 6.04D-06 87.7 - 1.45D-05 4.87D-06 - d= 0,ls=0.0,diis 11 -2252.7492342857 -3.55D-06 2.54D-05 4.10D-06 89.8 - 7.74D-06 3.21D-06 - d= 0,ls=0.0,diis 12 -2252.7492319709 2.31D-06 2.02D-05 2.55D-06 91.9 - 2.24D-06 2.25D-06 - d= 0,ls=0.0,diis 13 -2252.7492312235 7.47D-07 1.84D-05 1.94D-06 94.0 - 2.28D-05 1.75D-06 - d= 0,ls=0.0,diis 14 -2252.7492322609 -1.04D-06 2.64D-05 2.56D-06 96.2 - 8.17D-05 2.34D-06 - d= 0,ls=0.0,diis 15 -2252.7492300383 2.22D-06 1.61D-05 2.08D-07 98.3 - 3.11D-05 2.83D-07 - d= 0,ls=0.0,diis 16 -2252.7492302184 -1.80D-07 9.89D-06 1.51D-06 100.4 - 3.65D-05 1.38D-06 - d= 0,ls=0.0,diis 17 -2252.7492302128 5.61D-09 9.13D-06 6.61D-07 102.5 - 5.81D-06 5.89D-07 - + d= 0,ls=0.0,diis 1 -665.4377581237 -5.35D+02 5.19D-05 2.30D-03 2.8 + 5.17D-05 2.21D-03 + d= 0,ls=0.0,diis 2 -665.4378592848 -1.01D-04 4.24D-07 4.15D-08 3.2 + 5.61D-07 5.30D-08 + d= 0,ls=0.0,diis 3 -665.4378592874 -2.57D-09 1.23D-08 4.12D-11 3.6 + 1.24D-08 3.35D-11 + Commencing ZORA Property Calculations ------------------------------------- - + In get_NMRHFine_ZORA:: zora:Knucl= F dft_zora_Hypefine: ofinite= F - nat_slc= 1 + nat_slc= 1 In dft_zora_Hyperfine:: atomnr( 1)= 1 - starting at time 102.59s + starting at time 3.77s CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 63.92910000, 274363366.80019242) -gFCSD( 1, 1, 1)= -0.98769667 -gFCSD( 1, 1, 2)= -0.00000115 -gFCSD( 1, 1, 3)= -0.00001237 -gFCSD( 1, 2, 1)= -0.00000115 -gFCSD( 1, 2, 2)= -0.37839097 -gFCSD( 1, 2, 3)= 0.00000798 -gFCSD( 1, 3, 1)= -0.00001237 -gFCSD( 1, 3, 2)= 0.00000798 -gFCSD( 1, 3, 3)= -2.72175656 + Grid integrated density: 68.000000353952 + Requested integration accuracy: 0.10E-06 +gFCSD( 1, 1, 1)= -8.02917900 +gFCSD( 1, 1, 2)= -0.00000408 +gFCSD( 1, 1, 3)= -0.00064375 +gFCSD( 1, 2, 1)= -0.00000408 +gFCSD( 1, 2, 2)= 4.04694039 +gFCSD( 1, 2, 3)= -0.00000000 +gFCSD( 1, 3, 1)= -0.00064375 +gFCSD( 1, 3, 2)= -0.00000000 +gFCSD( 1, 3, 3)= 4.04381271 + Grid integrated density: 68.000000353952 + Requested integration accuracy: 0.10E-06 Wrote ZORA NMR data to ./dft_zorahyperf_zno6bq.zora_nmrhyp @@ -3073,15 +3121,19 @@ gFCSD( 1, 3, 3)= -2.72175656 In dft_zora_EPR:: slc_spinpolAO= 0 WARNING: SLC A-B contrib In dft_zora_EPR:: zora:Knucl= F -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( -0.00077059, -0.00349508, -0.00426567, -0.00206832, -0.00633399, -0.02549279, -0.03182678) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( -0.00000000, 0.00000000, 0.00000000, 0.00000003, 0.00000003, 0.00000002, 0.00000005) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( -0.00000037, 0.00000036, -0.00000001, -0.00000002, -0.00000003, 0.00001044, 0.00001041) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000005, 0.00000004) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( -0.01796722, -0.00225364, -0.02022085, -0.00496946, -0.02519031, -0.08490802, -0.11009833) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( -0.00000005, 0.00000001, -0.00000004, -0.00000001, -0.00000005, 0.00000028, 0.00000023) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( 0.00000003, 0.00000010, 0.00000013, -0.00000015, -0.00000002, 0.00001056, 0.00001054) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( -0.00000002, -0.00000005, -0.00000007, -0.00000003, -0.00000011, 0.00000030, 0.00000019) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( 0.01620990, 0.00248617, 0.01869607, 0.00671266, 0.02540873, 0.00956092, 0.03496964) + Grid integrated density: 68.000000353952 + Requested integration accuracy: 0.10E-06 +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( -0.00118365, 0.00000009, -0.00118357, 0.00287650, 0.00169293, 0.33857610, 0.34026903) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000005, 0.00000005) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( 0.00000000, -0.00000000, 0.00000000, 0.00000006, 0.00000006, 0.00000835, 0.00000841) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000005, 0.00000005) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( -0.00114983, -0.00000210, -0.00115193, 0.00194565, 0.00079371, 0.18254604, 0.18333975) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( 0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( 0.00000000, -0.00000000, 0.00000000, 0.00000006, 0.00000006, 0.00000835, 0.00000841) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( 0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( -0.00109835, -0.00000139, -0.00109974, 0.00157678, 0.00047705, 0.18216295, 0.18263999) + Grid integrated density: 68.000000353952 + Requested integration accuracy: 0.10E-06 Wrote ZORA NMR data to ./dft_zorahyperf_zno6bq.zora_nmrgshift @@ -3090,2191 +3142,2329 @@ In dft_zora_EPR:: slc_spinpolAO= 0 - Total DFT energy = -2252.749230212824 - One electron energy = -4204.257655142303 - Coulomb energy = 1531.489820791029 - Exchange-Corr. energy = -121.261413240128 - Nuclear repulsion energy = 541.280017378578 + Total DFT energy = -665.437859287367 + One electron energy = -612.992068923930 + Coulomb energy = 112.607495810244 + Exchange-Corr. energy = -34.966145162192 + Nuclear repulsion energy = -130.087141011489 - Scaling correction = 8.785185226519 + Scaling correction = 0.266843460843 - Numeric. integr. density = 78.000000000012 - - Total iterative time = 90.6s + Numeric. integr. density = 18.000000108946 + Total iterative time = 7.2s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-3.523397D+02 - MO Center= 2.0D-10, 2.1D-11, -1.6D-11, r^2= 9.6D-04 + + Vector 1 Occ=1.000000D+00 E=-2.664848D+01 + MO Center= 4.2D-13, 1.4D-14, 1.5D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.999237 1 Zn s - - Vector 2 Occ=1.000000D+00 E=-4.351881D+01 - MO Center= 2.2D-07, 3.9D-08, -1.9D-08, r^2= 1.7D-02 + 65 0.702343 4 O s 79 0.702348 5 O s + + Vector 2 Occ=1.000000D+00 E=-2.664843D+01 + MO Center= 2.1D-15, 1.4D-14, -1.5D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.052391 1 Zn s 1 -0.332670 1 Zn s - - Vector 3 Occ=1.000000D+00 E=-3.783117D+01 - MO Center= 8.9D-09, -3.6D-08, -6.8D-10, r^2= 1.4D-02 + 65 0.702452 4 O s 79 -0.702447 5 O s + + Vector 3 Occ=1.000000D+00 E=-2.664392D+01 + MO Center= 2.1D-06, 1.4D-14, -2.4D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.995712 1 Zn py - - Vector 4 Occ=1.000000D+00 E=-3.782968D+01 - MO Center= 8.0D-09, 1.4D-09, 1.8D-08, r^2= 1.4D-02 + 37 0.702347 2 O s 51 0.702346 3 O s + + Vector 4 Occ=1.000000D+00 E=-2.664387D+01 + MO Center= -2.1D-06, 1.4D-14, 1.4D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.995756 1 Zn pz - - Vector 5 Occ=1.000000D+00 E=-3.782907D+01 - MO Center= -2.0D-07, 1.3D-09, -5.9D-10, r^2= 1.4D-02 + 37 0.702450 2 O s 51 -0.702451 3 O s + + Vector 5 Occ=1.000000D+00 E=-2.650273D+01 + MO Center= 2.0D-15, 1.1D-05, 1.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.995734 1 Zn px - - Vector 6 Occ=1.000000D+00 E=-1.937326D+01 - MO Center= 2.0D+00, 3.2D-09, -7.4D-09, r^2= 1.5D-02 + 93 0.702391 6 O s 107 0.702388 7 O s + + Vector 6 Occ=1.000000D+00 E=-2.650268D+01 + MO Center= 1.5D-15, -1.1D-05, 1.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.989404 2 O s 33 -0.037212 2 O s - - Vector 7 Occ=1.000000D+00 E=-1.937243D+01 - MO Center= -2.0D+00, 3.3D-09, -7.5D-09, r^2= 1.5D-02 + 93 0.702493 6 O s 107 -0.702496 7 O s + + Vector 7 Occ=1.000000D+00 E=-2.132235D+01 + MO Center= 2.3D-11, 3.0D-10, 3.0D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.989405 3 O s 47 -0.037209 3 O s - - Vector 8 Occ=1.000000D+00 E=-1.935143D+01 - MO Center= -2.2D-07, 2.4D-08, -2.0D+00, r^2= 3.4D-02 + 2 1.236307 1 Zn s 1 0.480623 1 Zn s + 3 0.030473 1 Zn s 4 0.025143 1 Zn s + 26 -0.025176 1 Zn d 2 + + Vector 8 Occ=1.000000D+00 E=-1.941598D+01 + MO Center= 2.7D-12, 7.9D-11, -2.0D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.989623 4 O s 61 -0.034408 4 O s - 74 0.033805 5 O s - - Vector 9 Occ=1.000000D+00 E=-1.935140D+01 - MO Center= -1.9D-07, 2.2D-08, 2.0D+00, r^2= 3.4D-02 + 12 1.055980 1 Zn pz 9 0.100262 1 Zn pz + 18 0.029135 1 Zn pz 15 -0.027985 1 Zn pz + + Vector 9 Occ=1.000000D+00 E=-1.941034D+01 + MO Center= 2.7D-12, -2.0D-10, 7.9D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.989624 5 O s 75 -0.034411 5 O s - 60 -0.033815 4 O s - - Vector 10 Occ=1.000000D+00 E=-1.933048D+01 - MO Center= -3.5D-08, 2.0D+00, 1.1D-08, r^2= 4.1D-01 + 11 1.056440 1 Zn py 8 0.100281 1 Zn py + 14 -0.028687 1 Zn py 17 0.027816 1 Zn py + + Vector 10 Occ=1.000000D+00 E=-1.920867D+01 + MO Center= -1.5D-11, 8.5D-11, 8.5D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.978180 6 O s 102 0.149124 7 O s - 89 -0.036196 6 O s - - Vector 11 Occ=1.000000D+00 E=-1.933042D+01 - MO Center= -1.5D-08, -2.0D+00, 5.4D-09, r^2= 4.1D-01 + 10 1.051862 1 Zn px 7 0.099745 1 Zn px + 16 0.027677 1 Zn px + + Vector 11 Occ=0.000000D+00 E=-1.608340D+01 + MO Center= -1.5D-14, -8.3D-11, -8.7D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.978186 7 O s 88 -0.149159 6 O s - 103 -0.036171 7 O s - - Vector 12 Occ=1.000000D+00 E=-5.136507D+00 - MO Center= 8.5D-06, 9.2D-07, -3.6D-07, r^2= 1.5D-01 + 24 0.922202 1 Zn d 0 26 0.496117 1 Zn d 2 + 29 -0.146718 1 Zn d 0 31 -0.075061 1 Zn d 2 + 67 0.045519 4 O s 81 0.045519 5 O s + 73 0.033409 4 O pz 87 -0.033409 5 O pz + 95 -0.028237 6 O s 109 -0.028237 7 O s + + Vector 12 Occ=0.000000D+00 E=-1.605863D+01 + MO Center= 4.4D-15, -8.3D-11, -8.2D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.099939 1 Zn s 2 -0.467270 1 Zn s - 1 0.122681 1 Zn s 4 -0.027996 1 Zn s - - Vector 13 Occ=1.000000D+00 E=-3.418876D+00 - MO Center= 3.4D-06, -3.4D-07, -1.4D-07, r^2= 1.7D-01 + 23 1.040231 1 Zn d -1 28 -0.134931 1 Zn d -1 + 33 0.041856 1 Zn d -1 + + Vector 13 Occ=0.000000D+00 E=-1.593405D+01 + MO Center= -5.0D-12, 2.1D-16, -8.9D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.077089 1 Zn py 7 -0.404899 1 Zn py - - Vector 14 Occ=1.000000D+00 E=-3.415409D+00 - MO Center= -2.7D-06, 3.1D-07, -1.1D-07, r^2= 1.7D-01 + 25 1.039704 1 Zn d 1 30 -0.132605 1 Zn d 1 + 35 0.038840 1 Zn d 1 + + Vector 14 Occ=0.000000D+00 E=-1.592945D+01 + MO Center= -5.1D-12, -8.9D-11, -2.6D-16, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.076897 1 Zn px 6 -0.404791 1 Zn px - - Vector 15 Occ=1.000000D+00 E=-3.413587D+00 - MO Center= 3.5D-06, 3.1D-07, 1.4D-07, r^2= 1.7D-01 + 22 1.039805 1 Zn d -2 27 -0.133221 1 Zn d -2 + 32 0.041318 1 Zn d -2 + + Vector 15 Occ=0.000000D+00 E=-1.591254D+01 + MO Center= -1.2D-11, -2.5D-11, -2.0D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.076671 1 Zn pz 8 -0.404670 1 Zn pz - - Vector 16 Occ=1.000000D+00 E=-1.045535D+00 - MO Center= 2.3D-01, 7.8D-05, 1.9D-07, r^2= 4.1D+00 + 26 0.921228 1 Zn d 2 24 -0.497198 1 Zn d 0 + 31 -0.143970 1 Zn d 2 29 0.081520 1 Zn d 0 + 39 0.050739 2 O s 53 0.050739 3 O s + 43 -0.036718 2 O px 57 0.036718 3 O px + + Vector 16 Occ=0.000000D+00 E=-1.058560D+01 + MO Center= -7.1D-11, 6.7D-10, 7.0D-10, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.476744 2 O s 47 0.420296 3 O s - 34 0.301284 2 O s 48 0.265548 3 O s - 32 0.227940 2 O s 46 0.200945 3 O s - 4 0.087109 1 Zn s 89 0.078755 6 O s - 103 0.078658 7 O s 3 -0.061300 1 Zn s - - Vector 17 Occ=1.000000D+00 E=-1.038813D+00 - MO Center= -2.3D-01, 1.8D-06, 1.6D-06, r^2= 4.2D+00 + 2 2.131112 1 Zn s 3 -1.888099 1 Zn s + 1 0.421683 1 Zn s 4 -0.368699 1 Zn s + 67 0.057487 4 O s 81 0.057487 5 O s + 39 0.053472 2 O s 53 0.053472 3 O s + 95 0.041418 6 O s 109 0.041418 7 O s + + Vector 17 Occ=0.000000D+00 E=-9.915937D+00 + MO Center= -3.7D-12, 7.1D-11, -5.9D-10, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.490397 3 O s 33 -0.436386 2 O s - 48 0.311522 3 O s 34 -0.277306 2 O s - 46 0.234731 3 O s 32 -0.208883 2 O s - 12 -0.044554 1 Zn px 9 0.043329 1 Zn px - 49 0.031196 3 O px 35 0.027168 2 O px - - Vector 18 Occ=1.000000D+00 E=-9.974593D-01 - MO Center= -1.4D-03, 5.4D-02, -2.0D-06, r^2= 4.6D+00 + 15 1.338753 1 Zn pz 12 -0.944018 1 Zn pz + 9 -0.062107 1 Zn pz 18 0.049963 1 Zn pz + + Vector 18 Occ=0.000000D+00 E=-9.890611D+00 + MO Center= -3.5D-12, -5.5D-10, 7.2D-11, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.453326 6 O s 103 0.440863 7 O s - 90 0.298384 6 O s 104 0.290315 7 O s - 88 0.218080 6 O s 102 0.212094 7 O s - 47 -0.094208 3 O s 33 -0.092402 2 O s - 48 -0.070312 3 O s 34 -0.069143 2 O s - - Vector 19 Occ=1.000000D+00 E=-9.953072D-01 - MO Center= 2.4D-05, -5.4D-02, 7.0D-07, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 -0.466998 7 O s 89 0.454920 6 O s - 104 -0.302934 7 O s 90 0.294972 6 O s - 102 -0.224383 7 O s 88 0.218571 6 O s - 13 0.048155 1 Zn py 10 -0.035825 1 Zn py - - Vector 20 Occ=1.000000D+00 E=-9.253432D-01 - MO Center= -5.1D-05, -2.2D-05, -5.0D-03, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 0.429137 4 O s 75 0.427979 5 O s - 62 0.307113 4 O s 76 0.306307 5 O s - 60 0.210544 4 O s 74 0.209977 5 O s - 17 0.098367 1 Zn d 0 4 0.090436 1 Zn s - 89 -0.057107 6 O s 103 -0.057156 7 O s - - Vector 21 Occ=1.000000D+00 E=-9.202238D-01 - MO Center= 5.0D-05, 3.3D-06, 5.0D-03, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 0.439045 4 O s 75 -0.440168 5 O s - 62 0.307138 4 O s 76 -0.307945 5 O s - 60 0.215173 4 O s 74 -0.215725 5 O s - 14 -0.073415 1 Zn pz 11 0.051012 1 Zn pz - 65 0.026496 4 O pz 79 0.026580 5 O pz - - Vector 22 Occ=1.000000D+00 E=-6.170284D-01 - MO Center= 4.8D-04, 4.0D-05, -1.9D-06, r^2= 8.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.789712 1 Zn d 2 24 0.279326 1 Zn d 2 - 17 0.094490 1 Zn d 0 35 -0.093590 2 O px - 49 0.093110 3 O px 92 0.084110 6 O py - 106 -0.084067 7 O py 38 -0.060955 2 O px - 52 0.060670 3 O px 95 0.059567 6 O py - - Vector 23 Occ=1.000000D+00 E=-6.099647D-01 - MO Center= 3.9D-04, 8.6D-08, 7.6D-07, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.824320 1 Zn d 1 23 0.300258 1 Zn d 1 - 37 -0.066639 2 O pz 51 0.066088 3 O pz - 40 -0.057629 2 O pz 54 0.057297 3 O pz - 66 0.033860 4 O px 80 -0.033859 5 O px - - Vector 24 Occ=1.000000D+00 E=-6.081828D-01 - MO Center= 5.3D-04, 1.3D-05, -3.6D-08, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.809904 1 Zn d -2 20 0.293905 1 Zn d -2 - 36 0.091423 2 O py 50 -0.090836 3 O py - 39 0.072379 2 O py 53 -0.072029 3 O py - 91 0.056337 6 O px 105 -0.056316 7 O px - 94 0.050577 6 O px 108 -0.050564 7 O px - - Vector 25 Occ=1.000000D+00 E=-6.070205D-01 - MO Center= 1.2D-06, 5.3D-06, -2.8D-06, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.834145 1 Zn d -1 21 0.301002 1 Zn d -1 - 67 -0.040355 4 O py 81 0.040349 5 O py - 64 -0.035431 4 O py 78 0.035423 5 O py - 96 0.034047 6 O pz 110 -0.034040 7 O pz - 93 0.029582 6 O pz 107 -0.029570 7 O pz - - Vector 26 Occ=1.000000D+00 E=-5.910770D-01 - MO Center= 4.3D-04, 1.5D-05, 3.8D-06, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.768151 1 Zn d 0 22 0.283856 1 Zn d 0 - 65 0.095183 4 O pz 79 -0.095189 5 O pz - 35 0.089493 2 O px 49 -0.089025 3 O px - 61 -0.079650 4 O s 75 -0.079650 5 O s - 19 -0.076297 1 Zn d 2 68 0.068602 4 O pz - - Vector 27 Occ=1.000000D+00 E=-4.911634D-01 - MO Center= 1.2D-01, 4.5D-03, -2.7D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.476198 2 O py 50 0.445646 3 O py - 39 0.298330 2 O py 53 0.278900 3 O py - 92 -0.127429 6 O py 106 -0.124392 7 O py - 13 0.113900 1 Zn py 95 -0.071616 6 O py - 109 -0.069880 7 O py 10 -0.050019 1 Zn py - - Vector 28 Occ=1.000000D+00 E=-4.902217D-01 - MO Center= 1.1D-02, -3.7D-03, 1.7D-04, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.530393 1 Zn s 35 -0.251200 2 O px - 106 0.248834 7 O py 49 0.246984 3 O px - 92 -0.247620 6 O py 3 -0.239127 1 Zn s - 65 0.160446 4 O pz 79 -0.160521 5 O pz - 38 -0.143616 2 O px 109 0.142030 7 O py - - Vector 29 Occ=1.000000D+00 E=-4.825150D-01 - MO Center= -1.1D-01, 3.5D-04, -3.8D-08, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -0.462969 3 O py 36 0.433160 2 O py - 53 -0.297401 3 O py 39 0.278644 2 O py - 15 -0.245632 1 Zn d -2 91 0.146562 6 O px - 105 -0.146304 7 O px 94 0.104590 6 O px - 108 -0.104427 7 O px 20 -0.069394 1 Zn d -2 - - Vector 30 Occ=1.000000D+00 E=-4.618695D-01 - MO Center= -3.1D-03, 2.9D-03, -3.7D-06, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 91 0.401010 6 O px 105 0.400190 7 O px - 94 0.255810 6 O px 108 0.255296 7 O px - 35 -0.233204 2 O px 49 -0.234107 3 O px - 12 0.158149 1 Zn px 38 -0.139858 2 O px - 52 -0.140292 3 O px 9 -0.072503 1 Zn px - - Vector 31 Occ=1.000000D+00 E=-4.539262D-01 - MO Center= 2.0D-01, 1.5D-05, -1.4D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.487392 2 O pz 51 0.435168 3 O pz - 40 0.318153 2 O pz 54 0.283591 3 O pz - 14 0.125802 1 Zn pz 65 -0.087075 4 O pz - 79 -0.086973 5 O pz 62 0.054890 4 O s - 76 -0.054835 5 O s 11 -0.050262 1 Zn pz - - Vector 32 Occ=1.000000D+00 E=-4.444603D-01 - MO Center= -2.0D-01, 2.0D-06, -1.5D-05, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.500315 3 O pz 37 -0.450550 2 O pz - 54 0.333753 3 O pz 40 -0.301068 2 O pz - 18 -0.178968 1 Zn d 1 23 -0.045634 1 Zn d 1 - 66 0.033541 4 O px 80 -0.033544 5 O px - - Vector 33 Occ=1.000000D+00 E=-4.426597D-01 - MO Center= -2.1D-03, -1.6D-03, -1.5D-07, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 91 0.463224 6 O px 105 -0.463581 7 O px - 94 0.298464 6 O px 108 -0.298690 7 O px - 50 0.186423 3 O py 36 -0.185149 2 O py - 53 0.106037 3 O py 39 -0.105207 2 O py - 15 -0.064350 1 Zn d -2 - - Vector 34 Occ=1.000000D+00 E=-4.301643D-01 - MO Center= -3.4D-03, 5.9D-04, -1.6D-06, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 92 0.433678 6 O py 106 0.433473 7 O py - 95 0.274255 6 O py 109 0.274110 7 O py - 50 0.172322 3 O py 36 0.169645 2 O py - 13 -0.158675 1 Zn py 53 0.114541 3 O py - 39 0.112815 2 O py 10 0.079308 1 Zn py - - Vector 35 Occ=1.000000D+00 E=-4.266984D-01 - MO Center= 3.6D-03, -1.7D-03, 4.1D-06, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.386696 2 O px 49 0.385116 3 O px - 91 0.277966 6 O px 105 0.278669 7 O px - 38 0.250087 2 O px 52 0.248927 3 O px - 94 0.185831 6 O px 108 0.186294 7 O px - 12 -0.133875 1 Zn px 9 0.076953 1 Zn px - - Vector 36 Occ=1.000000D+00 E=-3.812667D-01 - MO Center= -1.0D-02, -1.4D-03, -3.2D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 92 0.358974 6 O py 106 -0.359385 7 O py - 19 -0.319608 1 Zn d 2 49 0.305729 3 O px - 35 -0.301870 2 O px 95 0.245329 6 O py - 109 -0.245594 7 O py 52 0.207929 3 O px - 38 -0.205427 2 O px 24 -0.079893 1 Zn d 2 - - Vector 37 Occ=1.000000D+00 E=-3.730448D-01 - MO Center= -2.1D-03, 6.5D-03, 4.3D-04, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 -0.303594 6 O pz 107 -0.301390 7 O pz - 65 0.295630 4 O pz 79 0.295774 5 O pz - 96 -0.212553 6 O pz 110 -0.210923 7 O pz - 14 -0.204107 1 Zn pz 68 0.197342 4 O pz - 82 0.197442 5 O pz 51 0.138810 3 O pz - - Vector 38 Occ=1.000000D+00 E=-3.638149D-01 - MO Center= 2.1D-06, -4.5D-03, -5.9D-04, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 0.410230 6 O pz 107 -0.411323 7 O pz - 96 0.306953 6 O pz 110 -0.307720 7 O pz - 64 -0.182159 4 O py 78 0.181844 5 O py - 67 -0.158161 4 O py 81 0.157932 5 O py - 16 -0.146880 1 Zn d -1 21 -0.025966 1 Zn d -1 - - Vector 39 Occ=1.000000D+00 E=-3.379825D-01 - MO Center= -1.7D-04, -1.3D-03, 9.0D-04, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 0.354100 6 O pz 107 0.354460 7 O pz - 65 0.304294 4 O pz 79 0.304608 5 O pz - 96 0.259927 6 O pz 110 0.260237 7 O pz - 68 0.220495 4 O pz 82 0.220716 5 O pz - 14 -0.092096 1 Zn pz 11 0.057512 1 Zn pz - - Vector 40 Occ=1.000000D+00 E=-3.169358D-01 - MO Center= -6.0D-06, 4.3D-05, -1.5D-03, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.447511 4 O py 78 0.447134 5 O py - 67 0.343083 4 O py 81 0.342833 5 O py - 92 0.104526 6 O py 106 0.104463 7 O py - 95 0.080461 6 O py 109 0.080416 7 O py - 13 0.079636 1 Zn py 89 -0.027102 6 O s - - Vector 41 Occ=0.000000D+00 E=-2.744166D-01 - MO Center= -1.6D-03, -1.5D-04, -1.0D-03, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.383563 4 O pz 79 -0.383283 5 O pz - 17 -0.339328 1 Zn d 0 68 0.282610 4 O pz - 82 -0.282399 5 O pz 35 0.198531 2 O px - 49 -0.199499 3 O px 4 0.181922 1 Zn s - 38 0.146436 2 O px 52 -0.147070 3 O px - - Vector 42 Occ=0.000000D+00 E=-2.697707D-01 - MO Center= 3.2D-06, -6.8D-04, 2.1D-03, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.416800 4 O py 78 -0.417313 5 O py - 67 0.316510 4 O py 81 -0.316922 5 O py - 93 0.225818 6 O pz 107 -0.226166 7 O pz - 96 0.146586 6 O pz 110 -0.146853 7 O pz - 16 0.067751 1 Zn d -1 - - Vector 43 Occ=0.000000D+00 E=-1.928076D-01 - MO Center= -1.9D-04, -2.0D-07, -4.4D-03, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.427535 4 O px 77 0.426544 5 O px - 66 0.364714 4 O px 80 0.363862 5 O px - 12 0.125323 1 Zn px 35 0.082760 2 O px - 49 0.083063 3 O px 38 0.074730 2 O px - 52 0.074978 3 O px 33 -0.038647 2 O s - - Vector 44 Occ=0.000000D+00 E=-1.870609D-01 - MO Center= -1.5D-04, 2.3D-07, 4.4D-03, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.432104 4 O px 77 -0.433074 5 O px - 66 0.375393 4 O px 80 -0.376227 5 O px - 18 -0.095876 1 Zn d 1 37 0.078893 2 O pz - 51 -0.079150 3 O pz - - Vector 45 Occ=0.000000D+00 E= 4.068353D-02 - MO Center= 6.0D-04, 5.2D-05, 1.1D-05, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.399103 1 Zn s 62 -0.308073 4 O s - 76 -0.308085 5 O s 34 -0.278991 2 O s - 48 -0.278929 3 O s 90 -0.273132 6 O s - 104 -0.273125 7 O s 3 -0.270968 1 Zn s - 4 0.221220 1 Zn s 68 -0.143982 4 O pz - - Vector 46 Occ=0.000000D+00 E= 1.216340D-01 - MO Center= 3.3D-04, 4.1D-05, 4.1D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 2.249361 1 Zn s 5 -1.687207 1 Zn s - 3 -0.497230 1 Zn s 68 -0.203475 4 O pz - 82 0.203483 5 O pz 65 -0.193672 4 O pz - 79 0.193676 5 O pz 35 0.177548 2 O px - 49 -0.177385 3 O px 38 0.175574 2 O px - - Vector 47 Occ=0.000000D+00 E= 2.229636D-01 - MO Center= 1.2D-04, -9.4D-05, 9.9D-06, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.427342 1 Zn py 95 0.311604 6 O py - 109 0.311653 7 O py 10 -0.306508 1 Zn py - 90 -0.258104 6 O s 104 0.258141 7 O s - 89 -0.217646 6 O s 103 0.217642 7 O s - 92 0.208859 6 O py 106 0.208892 7 O py - - Vector 48 Occ=0.000000D+00 E= 2.526875D-01 - MO Center= -9.5D-04, 8.8D-06, 9.0D-06, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.534038 1 Zn px 38 0.361145 2 O px - 52 0.361672 3 O px 34 -0.316203 2 O s - 48 0.316860 3 O s 9 -0.304888 1 Zn px - 33 -0.249291 2 O s 47 0.249176 3 O s - 35 0.207333 2 O px 49 0.207679 3 O px - - Vector 49 Occ=0.000000D+00 E= 2.658427D-01 - MO Center= 1.8D-04, 1.2D-05, -3.1D-05, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.556199 1 Zn pz 68 0.394485 4 O pz - 82 0.394466 5 O pz 62 0.356200 4 O s - 76 -0.356204 5 O s 11 -0.303363 1 Zn pz - 61 0.238906 4 O s 75 -0.238898 5 O s - 65 0.220210 4 O pz 79 0.220199 5 O pz - - Vector 50 Occ=0.000000D+00 E= 6.809521D-01 - MO Center= 2.3D-03, 1.3D-04, 2.6D-08, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.475911 2 O py 53 0.474373 3 O py - 36 0.461358 2 O py 50 -0.460291 3 O py - 94 -0.428250 6 O px 108 0.428164 7 O px - 91 0.425565 6 O px 105 -0.425505 7 O px - 15 0.204231 1 Zn d -2 20 -0.179570 1 Zn d -2 - - Vector 51 Occ=0.000000D+00 E= 7.235742D-01 - MO Center= 4.6D-03, 5.0D-09, -6.3D-05, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 -0.509863 2 O pz 54 0.507031 3 O pz - 37 0.496310 2 O pz 51 -0.494332 3 O pz - 63 -0.414350 4 O px 77 0.414331 5 O px - 66 0.341612 4 O px 80 -0.341585 5 O px - 18 -0.211491 1 Zn d 1 23 0.190583 1 Zn d 1 - - Vector 52 Occ=0.000000D+00 E= 7.469939D-01 - MO Center= 1.0D-07, 1.6D-04, -1.3D-04, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.462688 4 O py 78 -0.462642 5 O py - 93 -0.449082 6 O pz 107 0.449006 7 O pz - 96 0.435045 6 O pz 110 -0.434932 7 O pz - 67 -0.431424 4 O py 81 0.431355 5 O py - 16 -0.217914 1 Zn d -1 21 0.210871 1 Zn d -1 - - Vector 53 Occ=0.000000D+00 E= 8.068613D-01 - MO Center= 4.3D-02, 1.7D-03, -5.7D-05, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.791836 2 O s 34 -0.793102 2 O s - 47 0.771381 3 O s 48 -0.769924 3 O s - 89 -0.663033 6 O s 103 -0.662070 7 O s - 90 0.645676 6 O s 104 0.644627 7 O s - 38 -0.263564 2 O px 52 0.253654 3 O px - - Vector 54 Occ=0.000000D+00 E= 8.244377D-01 - MO Center= -1.6D-02, 8.7D-07, 2.2D-05, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.950036 3 O s 34 0.941998 2 O s - 47 0.844095 3 O s 33 -0.835573 2 O s - 35 -0.462951 2 O px 49 -0.464102 3 O px - 38 0.415901 2 O px 52 0.417026 3 O px - 12 -0.315649 1 Zn px 46 0.157495 3 O s - - Vector 55 Occ=0.000000D+00 E= 8.310001D-01 - MO Center= -2.4D-02, 4.5D-02, -4.3D-04, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 0.785396 4 O s 75 0.785212 5 O s - 62 -0.749174 4 O s 76 -0.748984 5 O s - 90 0.564276 6 O s 89 -0.556689 6 O s - 104 0.531100 7 O s 103 -0.526410 7 O s - 48 0.362700 3 O s 47 -0.351191 3 O s - - Vector 56 Occ=0.000000D+00 E= 8.316767D-01 - MO Center= -1.5D-04, -4.6D-02, 2.2D-05, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 104 0.960277 7 O s 90 -0.940473 6 O s - 103 -0.877166 7 O s 89 0.857542 6 O s - 106 0.438521 7 O py 92 0.433163 6 O py - 109 -0.405864 7 O py 95 -0.399654 6 O py - 13 0.296926 1 Zn py 102 -0.165244 7 O s - - Vector 57 Occ=0.000000D+00 E= 8.588690D-01 - MO Center= -2.2D-04, 2.1D-06, 3.4D-04, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.919373 4 O s 76 -0.919505 5 O s - 61 -0.823971 4 O s 75 0.824117 5 O s - 65 0.478018 4 O pz 79 0.478059 5 O pz - 68 -0.416221 4 O pz 82 -0.416273 5 O pz - 14 0.320843 1 Zn pz 60 -0.155174 4 O s - - Vector 58 Occ=0.000000D+00 E= 8.794480D-01 - MO Center= 1.8D-03, -4.9D-05, 8.9D-06, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.794041 2 O py 53 0.793117 3 O py - 36 -0.629699 2 O py 50 -0.629225 3 O py - 13 -0.476498 1 Zn py 95 -0.180121 6 O py - 109 -0.180129 7 O py 64 0.139044 4 O py - 78 0.139056 5 O py 67 -0.107091 4 O py - - Vector 59 Occ=0.000000D+00 E= 8.958848D-01 - MO Center= -3.8D-04, 2.6D-04, 5.4D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 0.780910 6 O px 108 0.780795 7 O px - 91 -0.634766 6 O px 105 -0.634690 7 O px - 12 -0.443035 1 Zn px 63 0.154253 4 O px - 77 0.154259 5 O px 38 -0.128851 2 O px - 52 -0.129005 3 O px 66 -0.118622 4 O px - - Vector 60 Occ=0.000000D+00 E= 8.971296D-01 - MO Center= -7.4D-04, -8.0D-06, 9.1D-05, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.755619 2 O pz 54 0.755590 3 O pz - 37 -0.609960 2 O pz 51 -0.610446 3 O pz - 14 -0.445015 1 Zn pz 93 0.227185 6 O pz - 107 0.227187 7 O pz 96 -0.220159 6 O pz - 110 -0.220147 7 O pz 68 -0.190124 4 O pz - - Vector 61 Occ=0.000000D+00 E= 9.603285D-01 - MO Center= 4.4D-04, 2.0D-06, -1.4D-04, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.799792 4 O py 81 0.799722 5 O py - 13 -0.707652 1 Zn py 64 -0.655088 4 O py - 78 -0.655050 5 O py 95 -0.234980 6 O py - 109 -0.234937 7 O py 39 0.198050 2 O py - 90 0.198600 6 O s 104 -0.198608 7 O s - - Vector 62 Occ=0.000000D+00 E= 9.607612D-01 - MO Center= 4.7D-04, 2.6D-04, 8.1D-05, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.781636 1 Zn pz 96 -0.770541 6 O pz - 110 -0.770424 7 O pz 93 0.622905 6 O pz - 107 0.622834 7 O pz 40 -0.310825 2 O pz - 54 -0.310286 3 O pz 68 0.250532 4 O pz - 82 0.250645 5 O pz 62 0.224003 4 O s - - Vector 63 Occ=0.000000D+00 E= 9.868459D-01 - MO Center= -8.4D-05, 1.5D-04, -1.6D-04, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.805958 1 Zn px 66 -0.791919 4 O px - 80 -0.791848 5 O px 63 0.664048 4 O px - 77 0.663994 5 O px 34 -0.286320 2 O s - 48 0.285857 3 O s 38 0.271000 2 O px - 52 0.270592 3 O px 94 -0.213665 6 O px - - Vector 64 Occ=0.000000D+00 E= 9.986092D-01 - MO Center= -4.4D-03, -5.3D-04, 1.3D-07, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 -0.611688 6 O px 108 0.611973 7 O px - 39 0.568707 2 O py 53 -0.571341 3 O py - 91 0.488075 6 O px 105 -0.488291 7 O px - 36 -0.445229 2 O py 50 0.447284 3 O py - - Vector 65 Occ=0.000000D+00 E= 1.003985D+00 - MO Center= -6.2D-04, -1.8D-04, -1.5D-05, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.073453 1 Zn s 5 -0.723316 1 Zn s - 95 0.720025 6 O py 109 -0.720012 7 O py - 92 -0.552491 6 O py 106 0.552537 7 O py - 61 -0.370778 4 O s 75 -0.370798 5 O s - 62 0.349050 4 O s 76 0.349163 5 O s - - Vector 66 Occ=0.000000D+00 E= 1.028191D+00 - MO Center= -8.4D-04, 2.6D-05, -4.4D-06, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.889926 1 Zn s 5 -0.638128 1 Zn s - 38 0.617388 2 O px 52 -0.617021 3 O px - 35 -0.463826 2 O px 49 0.464091 3 O px - 90 0.463296 6 O s 104 0.463209 7 O s - 89 -0.451324 6 O s 103 -0.451283 7 O s - - Vector 67 Occ=0.000000D+00 E= 1.064379D+00 - MO Center= 1.5D-07, -4.1D-04, 2.4D-04, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.593341 6 O pz 110 -0.593559 7 O pz - 67 0.571763 4 O py 81 -0.571880 5 O py - 93 -0.484286 6 O pz 107 0.484471 7 O pz - 64 -0.475512 4 O py 78 0.475622 5 O py - - Vector 68 Occ=0.000000D+00 E= 1.069658D+00 - MO Center= -4.0D-03, 1.0D-10, 2.0D-04, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.621032 4 O px 80 -0.621125 5 O px - 40 0.550859 2 O pz 54 -0.553399 3 O pz - 63 -0.536854 4 O px 77 0.536939 5 O px - 37 -0.421179 2 O pz 51 0.423219 3 O pz - 23 0.066065 1 Zn d 1 18 -0.048966 1 Zn d 1 - - Vector 69 Occ=0.000000D+00 E= 1.084670D+00 - MO Center= 8.3D-04, -4.9D-06, -2.8D-06, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 68 0.528771 4 O pz 82 -0.528784 5 O pz - 65 -0.473767 4 O pz 79 0.473766 5 O pz - 34 -0.423865 2 O s 48 -0.421510 3 O s - 38 0.406789 2 O px 52 -0.405352 3 O px - 33 0.388496 2 O s 47 0.387112 3 O s - - Vector 70 Occ=0.000000D+00 E= 1.283428D+00 - MO Center= 4.4D-05, 6.2D-05, -9.0D-06, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.422483 1 Zn py 90 -1.365251 6 O s - 104 1.365000 7 O s 95 1.048003 6 O py - 109 1.047952 7 O py 89 0.912427 6 O s - 103 -0.912285 7 O s 92 -0.507748 6 O py - 106 -0.507769 7 O py 10 -0.145721 1 Zn py - - Vector 71 Occ=0.000000D+00 E= 1.317791D+00 - MO Center= 3.4D-03, 1.2D-05, -4.0D-06, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.707000 1 Zn px 34 -1.595250 2 O s - 48 1.587780 3 O s 38 1.143527 2 O px - 52 1.140956 3 O px 33 0.980342 2 O s - 47 -0.976187 3 O s 35 -0.493707 2 O px - 49 -0.493405 3 O px 32 0.150640 2 O s - - Vector 72 Occ=0.000000D+00 E= 1.358918D+00 - MO Center= 1.3D-03, 6.4D-05, -5.2D-04, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.695133 1 Zn pz 62 1.605560 4 O s - 76 -1.604685 5 O s 68 1.127119 4 O pz - 82 1.126775 5 O pz 61 -1.000261 4 O s - 75 0.999732 5 O s 65 -0.494211 4 O pz - 79 -0.494088 5 O pz 60 -0.155113 4 O s - - Vector 73 Occ=0.000000D+00 E= 1.364404D+00 - MO Center= -4.5D-03, -1.5D-04, 5.1D-04, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.735461 1 Zn s 62 -1.334271 4 O s - 76 -1.335324 5 O s 48 -1.319485 3 O s - 34 -1.309904 2 O s 90 -1.211960 6 O s - 104 -1.212251 7 O s 5 0.990004 1 Zn s - 61 0.809560 4 O s 75 0.810219 5 O s - - Vector 74 Occ=0.000000D+00 E= 1.364879D+00 - MO Center= -2.8D-04, -2.2D-05, -7.9D-08, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.025706 1 Zn d -2 15 -0.620167 1 Zn d -2 - 39 -0.242593 2 O py 53 0.242866 3 O py - 94 -0.198905 6 O px 108 0.198923 7 O px - 36 0.140810 2 O py 50 -0.140969 3 O py - 91 0.124608 6 O px 105 -0.124617 7 O px - - Vector 75 Occ=0.000000D+00 E= 1.366412D+00 - MO Center= -1.6D-03, 6.8D-09, -2.0D-06, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.022817 1 Zn d 1 18 -0.614415 1 Zn d 1 - 66 -0.259610 4 O px 80 0.259614 5 O px - 40 0.211844 2 O pz 54 -0.212505 3 O pz - 63 0.166683 4 O px 77 -0.166691 5 O px - 37 -0.122475 2 O pz 51 0.122334 3 O pz - - Vector 76 Occ=0.000000D+00 E= 1.371926D+00 - MO Center= 5.0D-07, -8.1D-05, 1.9D-06, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.021914 1 Zn d -1 16 -0.615138 1 Zn d -1 - 67 0.262911 4 O py 81 -0.262918 5 O py - 96 -0.203425 6 O pz 110 0.203463 7 O pz - 64 -0.163482 4 O py 78 0.163492 5 O py - 93 0.131772 6 O pz 107 -0.131774 7 O pz - - Vector 77 Occ=0.000000D+00 E= 1.588943D+00 - MO Center= -5.6D-04, -3.8D-06, 3.8D-06, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.791050 1 Zn d 0 24 -0.735777 1 Zn d 2 - 34 0.466759 2 O s 48 0.468304 3 O s - 62 -0.466766 4 O s 76 -0.466783 5 O s - 38 -0.429671 2 O px 52 0.430748 3 O px - 17 -0.376403 1 Zn d 0 68 -0.377700 4 O pz - - Vector 78 Occ=0.000000D+00 E= 1.616215D+00 - MO Center= -5.5D-05, -4.1D-05, 9.4D-07, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.778120 1 Zn d 2 22 0.736213 1 Zn d 0 - 90 0.494738 6 O s 104 0.494823 7 O s - 95 -0.455736 6 O py 109 0.455803 7 O py - 62 -0.387424 4 O s 76 -0.387436 5 O s - 89 -0.382258 6 O s 103 -0.382315 7 O s - - Vector 79 Occ=0.000000D+00 E= 2.481394D+00 - MO Center= 4.7D-01, 2.1D-04, 1.0D-05, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.574348 2 O d 0 45 0.514434 2 O d 2 - 57 -0.427016 3 O d 0 59 -0.421466 3 O d 2 - 97 0.147042 6 O d -2 111 -0.146707 7 O d -2 - 12 -0.050972 1 Zn px 34 0.043533 2 O s - 48 -0.039031 3 O s 38 -0.034122 2 O px - - Vector 80 Occ=0.000000D+00 E= 2.482839D+00 - MO Center= 1.8D+00, -4.4D-07, 3.5D-06, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.978201 2 O d -1 56 -0.206378 3 O d -1 - - Vector 81 Occ=0.000000D+00 E= 2.483863D+00 - MO Center= -1.8D+00, 1.3D-07, 6.5D-06, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.978017 3 O d -1 42 0.205509 2 O d -1 - - Vector 82 Occ=0.000000D+00 E= 2.484875D+00 - MO Center= -4.6D-01, 5.7D-06, -9.6D-06, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 57 0.652182 3 O d 0 43 0.533109 2 O d 0 - 59 0.434261 3 O d 2 45 0.314763 2 O d 2 - 4 -0.035728 1 Zn s - - Vector 83 Occ=0.000000D+00 E= 2.496793D+00 - MO Center= 7.2D-02, 4.2D-04, -9.5D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.586742 2 O d -2 55 -0.555075 3 O d -2 - 101 -0.413660 6 O d 2 115 0.413424 7 O d 2 - 70 0.038465 4 O d -1 84 -0.038391 5 O d -1 - 99 0.031817 6 O d 0 113 -0.031650 7 O d 0 - - Vector 84 Occ=0.000000D+00 E= 2.501874D+00 - MO Center= -6.2D-02, 7.3D-03, -1.1D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.539620 6 O d -2 111 0.536398 7 O d -2 - 55 -0.475010 3 O d -2 41 -0.441119 2 O d -2 - 39 0.027453 2 O py 53 -0.027380 3 O py - 20 -0.025542 1 Zn d -2 - - Vector 85 Occ=0.000000D+00 E= 2.509156D+00 - MO Center= -6.8D-03, -6.5D-03, 1.0D-06, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.601721 6 O d -2 111 -0.604289 7 O d -2 - 57 0.331689 3 O d 0 43 -0.323782 2 O d 0 - 45 0.166520 2 O d 2 59 -0.160720 3 O d 2 - 72 -0.045778 4 O d 1 86 0.045785 5 O d 1 - - Vector 86 Occ=0.000000D+00 E= 2.530476D+00 - MO Center= 1.0D-01, 1.5D-04, 1.5D-05, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.655161 2 O d 1 58 -0.614951 3 O d 1 - 71 0.258980 4 O d 0 85 -0.258994 5 O d 0 - 98 0.167285 6 O d -1 112 -0.167068 7 O d -1 - 14 -0.064837 1 Zn pz 73 0.035044 4 O d 2 - 87 -0.035030 5 O d 2 - - Vector 87 Occ=0.000000D+00 E= 2.535310D+00 - MO Center= 3.0D-03, 4.7D-03, 5.5D-05, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.420463 6 O d 2 115 -0.418993 7 O d 2 - 70 0.382547 4 O d -1 84 -0.382580 5 O d -1 - 99 -0.301566 6 O d 0 113 0.299851 7 O d 0 - 41 0.296545 2 O d -2 55 -0.293984 3 O d -2 - 13 0.142653 1 Zn py 90 -0.094364 6 O s - - Vector 88 Occ=0.000000D+00 E= 2.542514D+00 - MO Center= -9.6D-02, 6.7D-04, 3.8D-06, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.643287 3 O d 1 44 0.604756 2 O d 1 - 72 -0.293550 4 O d 1 86 -0.293552 5 O d 1 - 100 0.150576 6 O d 1 114 0.149518 7 O d 1 - 23 0.090760 1 Zn d 1 18 -0.045645 1 Zn d 1 - 54 -0.034853 3 O pz 40 0.034062 2 O pz - - Vector 89 Occ=0.000000D+00 E= 2.545365D+00 - MO Center= 2.9D-05, -4.0D-03, -8.8D-05, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.542469 6 O d 0 113 0.542984 7 O d 0 - 101 -0.448374 6 O d 2 115 -0.449904 7 O d 2 - 4 -0.147773 1 Zn s 90 0.064875 6 O s - 104 0.065175 7 O s 24 0.063385 1 Zn d 2 - 95 -0.059950 6 O py 109 0.060183 7 O py - - Vector 90 Occ=0.000000D+00 E= 2.548752D+00 - MO Center= -1.1D-05, 2.3D-01, 7.2D-07, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 100 0.744367 6 O d 1 114 -0.667639 7 O d 1 - - Vector 91 Occ=0.000000D+00 E= 2.549139D+00 - MO Center= -2.4D-03, -2.3D-01, 9.7D-05, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 114 0.728686 7 O d 1 100 0.649866 6 O d 1 - 58 -0.124499 3 O d 1 44 -0.119592 2 O d 1 - 72 0.091224 4 O d 1 86 0.091483 5 O d 1 - - Vector 92 Occ=0.000000D+00 E= 2.556475D+00 - MO Center= -1.2D-02, -1.1D-04, -1.8D-05, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.530535 3 O d -2 41 0.524790 2 O d -2 - 97 0.451128 6 O d -2 111 0.451184 7 O d -2 - 20 0.233866 1 Zn d -2 15 -0.117811 1 Zn d -2 - 69 0.097062 4 O d -2 83 0.097014 5 O d -2 - 53 0.026326 3 O py 39 -0.026170 2 O py - - Vector 93 Occ=0.000000D+00 E= 2.561074D+00 - MO Center= 8.0D-04, -7.9D-04, -2.6D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.560191 4 O d 1 86 -0.560073 5 O d 1 - 45 0.295937 2 O d 2 59 -0.294257 3 O d 2 - 43 -0.258799 2 O d 0 57 0.259773 3 O d 0 - 111 0.179052 7 O d -2 97 -0.177976 6 O d -2 - 12 -0.152758 1 Zn px 34 0.122512 2 O s - - Vector 94 Occ=0.000000D+00 E= 2.566716D+00 - MO Center= -6.7D-07, 2.2D-02, 2.4D-05, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.596734 6 O d -1 112 -0.588084 7 O d -1 - 71 -0.368723 4 O d 0 85 0.368751 5 O d 0 - 73 -0.113894 4 O d 2 87 0.113854 5 O d 2 - 62 -0.036436 4 O s 76 0.036429 5 O s - 68 -0.029830 4 O pz 82 -0.029820 5 O pz - - Vector 95 Occ=0.000000D+00 E= 2.569723D+00 - MO Center= 6.2D-07, -2.1D-02, -2.4D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.586643 7 O d -1 98 0.578047 6 O d -1 - 70 -0.401621 4 O d -1 84 -0.400095 5 O d -1 - - Vector 96 Occ=0.000000D+00 E= 2.574444D+00 - MO Center= -1.6D-04, -8.2D-04, 2.2D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.552026 6 O d 0 113 -0.552393 7 O d 0 - 70 0.438127 4 O d -1 84 -0.439359 5 O d -1 - 55 0.042500 3 O d -2 41 -0.041551 2 O d -2 - 101 0.025390 6 O d 2 - - Vector 97 Occ=0.000000D+00 E= 2.596705D+00 - MO Center= -3.4D-06, -7.9D-08, -3.4D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.713122 4 O d -2 83 -0.701030 5 O d -2 - - Vector 98 Occ=0.000000D+00 E= 2.597991D+00 - MO Center= -9.9D-05, 3.9D-07, 3.4D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 0.706442 5 O d -2 69 0.694227 4 O d -2 - 41 -0.073894 2 O d -2 55 -0.074226 3 O d -2 - 97 -0.059681 6 O d -2 111 -0.059680 7 O d -2 - 20 -0.052850 1 Zn d -2 15 0.026818 1 Zn d -2 - - Vector 99 Occ=0.000000D+00 E= 2.605454D+00 - MO Center= -1.2D-05, -5.5D-06, -2.8D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.709802 4 O d 2 87 0.699904 5 O d 2 - 4 -0.060571 1 Zn s 85 0.033518 5 O d 0 - 71 0.032842 4 O d 0 45 0.028430 2 O d 2 - 59 0.028435 3 O d 2 99 -0.027052 6 O d 0 - 113 -0.027100 7 O d 0 90 0.026621 6 O s - - Vector 100 Occ=0.000000D+00 E= 2.606643D+00 - MO Center= -2.2D-05, -3.5D-05, 2.8D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 87 -0.700988 5 O d 2 73 0.690955 4 O d 2 - 98 0.105856 6 O d -1 112 -0.105934 7 O d -1 - 14 0.048608 1 Zn pz 44 -0.048026 2 O d 1 - 58 0.048151 3 O d 1 71 -0.045051 4 O d 0 - 85 0.044577 5 O d 0 76 -0.028484 5 O s - - Vector 101 Occ=0.000000D+00 E= 2.625730D+00 - MO Center= -2.0D-05, -4.9D-04, 1.8D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.577741 4 O d -1 84 0.577820 5 O d -1 - 98 0.397045 6 O d -1 112 0.397339 7 O d -1 - 21 0.230540 1 Zn d -1 16 -0.115155 1 Zn d -1 - 56 -0.028066 3 O d -1 42 -0.027885 2 O d -1 - 67 0.027419 4 O py 81 -0.027415 5 O py - - Vector 102 Occ=0.000000D+00 E= 2.637043D+00 - MO Center= -2.1D-03, -2.1D-06, 1.3D-04, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.633213 4 O d 1 86 0.633266 5 O d 1 - 58 0.300887 3 O d 1 44 0.299083 2 O d 1 - 23 0.248119 1 Zn d 1 18 -0.123195 1 Zn d 1 - 66 -0.031541 4 O px 80 0.031540 5 O px - 100 -0.029622 6 O d 1 114 -0.029636 7 O d 1 - - Vector 103 Occ=0.000000D+00 E= 2.709635D+00 - MO Center= 9.1D-04, 5.3D-04, 3.4D-05, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.946945 1 Zn s 101 0.420792 6 O d 2 - 115 0.420591 7 O d 2 99 0.382438 6 O d 0 - 113 0.382305 7 O d 0 90 -0.297765 6 O s - 104 -0.297416 7 O s 71 -0.270471 4 O d 0 - 85 -0.270504 5 O d 0 34 -0.267516 2 O s - - Vector 104 Occ=0.000000D+00 E= 2.763868D+00 - MO Center= -8.3D-04, -6.4D-04, 4.9D-05, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.814498 1 Zn py 90 -0.506440 6 O s - 104 0.506613 7 O s 70 -0.405676 4 O d -1 - 84 0.405708 5 O d -1 101 0.398156 6 O d 2 - 115 -0.398387 7 O d 2 95 0.360732 6 O py - 109 0.360866 7 O py 99 0.325110 6 O d 0 - - Vector 105 Occ=0.000000D+00 E= 2.785671D+00 - MO Center= 1.5D-03, -7.5D-05, 1.9D-05, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.998771 1 Zn px 34 -0.653898 2 O s - 48 0.653456 3 O s 38 0.439861 2 O px - 52 0.439345 3 O px 72 0.434583 4 O d 1 - 86 -0.434596 5 O d 1 45 -0.414597 2 O d 2 - 59 0.413627 3 O d 2 33 0.299866 2 O s - - Vector 106 Occ=0.000000D+00 E= 2.811229D+00 - MO Center= -1.3D-03, -1.2D-04, -1.1D-04, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.005817 1 Zn pz 62 0.668399 4 O s - 76 -0.668366 5 O s 71 0.552960 4 O d 0 - 85 -0.552904 5 O d 0 68 0.446940 4 O pz - 82 0.446909 5 O pz 98 0.336962 6 O d -1 - 112 -0.337052 7 O d -1 61 -0.320032 4 O s - - Vector 107 Occ=0.000000D+00 E= 2.887967D+00 - MO Center= -3.4D-03, -2.1D-04, 3.3D-05, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.638298 1 Zn d 2 4 0.472552 1 Zn s - 45 -0.393824 2 O d 2 59 -0.395391 3 O d 2 - 48 -0.316789 3 O s 34 -0.314680 2 O s - 101 -0.312597 6 O d 2 115 -0.312707 7 O d 2 - 71 -0.296375 4 O d 0 85 -0.296406 5 O d 0 - - Vector 108 Occ=0.000000D+00 E= 2.986093D+00 - MO Center= -1.2D-03, -1.5D-06, 7.7D-05, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.702200 1 Zn d 0 71 -0.559895 4 O d 0 - 85 -0.559934 5 O d 0 62 -0.331792 4 O s - 76 -0.331836 5 O s 45 0.328631 2 O d 2 - 59 0.329324 3 O d 2 68 -0.299955 4 O pz - 82 0.299984 5 O pz 17 -0.281184 1 Zn d 0 - - Vector 109 Occ=0.000000D+00 E= 6.456396D+00 - MO Center= -1.3D-06, -1.1D-07, 2.9D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.000011 1 Zn f 2 - - Vector 110 Occ=0.000000D+00 E= 6.456459D+00 - MO Center= -1.2D-06, -8.5D-08, 3.1D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.000000 1 Zn f -2 - - Vector 111 Occ=0.000000D+00 E= 6.458802D+00 - MO Center= -1.2D-06, -1.1D-07, 4.5D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.786487 1 Zn f 1 31 0.617675 1 Zn f 3 - - Vector 112 Occ=0.000000D+00 E= 6.461888D+00 - MO Center= -1.2D-06, -8.5D-08, 4.9D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.794289 1 Zn f -1 25 -0.607629 1 Zn f -3 - - Vector 113 Occ=0.000000D+00 E= 6.470970D+00 - MO Center= -6.8D-07, -2.5D-07, 2.4D-08, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.794533 1 Zn f -3 27 0.607818 1 Zn f -1 - 13 -0.094683 1 Zn py 90 0.076638 6 O s - 104 -0.076639 7 O s 95 -0.062248 6 O py - 109 -0.062249 7 O py 89 -0.043444 6 O s - 103 0.043444 7 O s - - Vector 114 Occ=0.000000D+00 E= 6.482109D+00 - MO Center= -3.2D-06, -5.8D-08, 2.5D-08, r^2= 2.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.786901 1 Zn f 3 29 -0.617998 1 Zn f 1 - 12 -0.154417 1 Zn px 34 0.120038 2 O s - 48 -0.120049 3 O s 38 -0.089114 2 O px - 52 -0.089122 3 O px 33 -0.060662 2 O s - 47 0.060669 3 O s 35 0.025359 2 O px - - Vector 115 Occ=0.000000D+00 E= 6.483603D+00 - MO Center= -6.7D-07, -6.2D-08, 1.4D-07, r^2= 2.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.000524 1 Zn f 0 14 0.154494 1 Zn pz - 62 0.120633 4 O s 76 -0.120633 5 O s - 68 0.089450 4 O pz 82 0.089451 5 O pz - 61 -0.061307 4 O s 75 0.061307 5 O s - 65 -0.025429 4 O pz 79 -0.025429 5 O pz - - + 14 1.338876 1 Zn py 11 -0.943947 1 Zn py + 8 -0.062019 1 Zn py 17 0.053585 1 Zn py + + Vector 19 Occ=0.000000D+00 E=-9.847724D+00 + MO Center= 8.4D-11, 7.7D-11, 7.7D-11, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.332838 1 Zn px 10 -0.945395 1 Zn px + 7 -0.062488 1 Zn px 16 0.062691 1 Zn px + + Vector 20 Occ=0.000000D+00 E=-7.948443D+00 + MO Center= 6.0D-12, -6.4D-13, -1.3D-11, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.032686 1 Zn d 0 31 -0.413151 1 Zn d 2 + 24 -0.257019 1 Zn d 0 66 0.112244 4 O s + 80 0.112244 5 O s 26 0.103695 1 Zn d 2 + 67 -0.099792 4 O s 81 -0.099792 5 O s + 38 -0.093943 2 O s 52 -0.093943 3 O s + + Vector 21 Occ=0.000000D+00 E=-7.883930D+00 + MO Center= 4.4D-12, -5.7D-11, 4.5D-12, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031720 1 Zn d 2 29 0.414890 1 Zn d 0 + 26 -0.258049 1 Zn d 2 3 -0.121643 1 Zn s + 4 0.121577 1 Zn s 24 -0.102931 1 Zn d 0 + 2 0.086469 1 Zn s 38 0.084862 2 O s + 52 0.084862 3 O s 94 -0.079529 6 O s + + Vector 22 Occ=0.000000D+00 E=-7.685102D+00 + MO Center= 2.1D-11, 1.6D-14, -1.8D-11, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.097893 1 Zn d 1 25 -0.280345 1 Zn d 1 + 35 -0.100195 1 Zn d 1 + + Vector 23 Occ=0.000000D+00 E=-7.675680D+00 + MO Center= 2.3D-15, -1.0D-11, -1.3D-11, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.099799 1 Zn d -1 23 -0.279106 1 Zn d -1 + 33 -0.106174 1 Zn d -1 + + Vector 24 Occ=0.000000D+00 E=-7.660607D+00 + MO Center= 2.1D-11, -1.6D-11, 1.5D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.099656 1 Zn d -2 22 -0.280536 1 Zn d -2 + 32 -0.105176 1 Zn d -2 + + Vector 25 Occ=0.000000D+00 E=-7.070491D+00 + MO Center= 4.3D-10, 4.6D-10, 5.0D-09, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.184127 1 Zn s 4 -0.971192 1 Zn s + 2 -0.884419 1 Zn s 66 -0.308185 4 O s + 80 -0.308185 5 O s 38 -0.297028 2 O s + 52 -0.297028 3 O s 70 -0.251505 4 O pz + 84 0.251505 5 O pz 40 0.241013 2 O px + + Vector 26 Occ=0.000000D+00 E=-7.007409D+00 + MO Center= -9.1D-13, 4.8D-12, -3.5D-09, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.499896 4 O s 80 -0.499896 5 O s + 70 0.428394 4 O pz 84 0.428394 5 O pz + 18 -0.299036 1 Zn pz 15 0.250607 1 Zn pz + 65 0.184200 4 O s 79 -0.184200 5 O s + 12 -0.130259 1 Zn pz 76 0.107838 4 O d 0 + + Vector 27 Occ=0.000000D+00 E=-6.999362D+00 + MO Center= -1.9D-10, 5.0D-12, 5.1D-12, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.500432 2 O s 52 -0.500432 3 O s + 40 -0.428601 2 O px 54 -0.428601 3 O px + 16 0.295599 1 Zn px 13 -0.251768 1 Zn px + 37 0.184402 2 O s 51 -0.184402 3 O s + 10 0.131840 1 Zn px 50 0.093161 2 O d 2 + + Vector 28 Occ=0.000000D+00 E=-6.822984D+00 + MO Center= -2.1D-10, 1.2D-11, -1.5D-09, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.381090 1 Zn d 0 38 0.368702 2 O s + 52 0.368702 3 O s 66 -0.363356 4 O s + 80 -0.363356 5 O s 40 -0.325280 2 O px + 54 0.325280 3 O px 70 -0.321449 4 O pz + 84 0.321449 5 O pz 31 -0.220667 1 Zn d 2 + + Vector 29 Occ=0.000000D+00 E=-6.768204D+00 + MO Center= -9.3D-13, 5.2D-09, 3.4D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.504324 6 O s 108 -0.504324 7 O s + 97 -0.420019 6 O py 111 -0.420019 7 O py + 17 0.364342 1 Zn py 14 -0.262343 1 Zn py + 93 0.183868 6 O s 107 -0.183868 7 O s + 11 0.129927 1 Zn py 106 -0.084932 6 O d 2 + + Vector 30 Occ=0.000000D+00 E=-6.684672D+00 + MO Center= -1.3D-11, -5.7D-09, -4.5D-11, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.510578 1 Zn s 4 -0.461275 1 Zn s + 94 -0.457276 6 O s 108 -0.457276 7 O s + 97 0.387449 6 O py 111 -0.387449 7 O py + 2 -0.369267 1 Zn s 31 -0.290386 1 Zn d 2 + 93 -0.169539 6 O s 107 -0.169539 7 O s + + Vector 31 Occ=0.000000D+00 E=-6.340658D+00 + MO Center= 3.2D-11, 7.2D-10, 5.8D-10, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.027530 1 Zn s 4 -1.845477 1 Zn s + 2 -1.458459 1 Zn s 5 0.239500 1 Zn s + 94 0.228878 6 O s 108 0.228878 7 O s + 1 -0.226877 1 Zn s 97 -0.206119 6 O py + 111 0.206119 7 O py 66 0.173066 4 O s + + Vector 32 Occ=0.000000D+00 E=-5.890672D+00 + MO Center= 1.0D-10, -4.6D-10, 9.6D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.281481 1 Zn py 14 -0.708012 1 Zn py + 11 0.322320 1 Zn py 69 0.317910 4 O py + 83 0.317910 5 O py 41 0.306008 2 O py + 55 0.306008 3 O py 95 -0.292412 6 O s + 109 0.292412 7 O s 100 0.181053 6 O py + + Vector 33 Occ=0.000000D+00 E=-5.857516D+00 + MO Center= 2.6D-10, 8.2D-11, -3.8D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.386317 1 Zn pz 15 -0.722334 1 Zn pz + 42 0.422540 2 O pz 56 0.422540 3 O pz + 67 0.350445 4 O s 81 -0.350445 5 O s + 12 0.325876 1 Zn pz 73 0.198800 4 O pz + 87 0.198800 5 O pz 70 0.139096 4 O pz + + Vector 34 Occ=0.000000D+00 E=-5.853987D+00 + MO Center= -3.2D-11, 8.0D-11, 2.5D-09, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.340092 1 Zn px 13 -0.702578 1 Zn px + 68 0.443325 4 O px 82 0.443325 5 O px + 39 -0.341194 2 O s 53 0.341194 3 O s + 10 0.318769 1 Zn px 43 0.193484 2 O px + 57 0.193484 3 O px 40 0.133517 2 O px + + Vector 35 Occ=0.000000D+00 E=-5.751503D+00 + MO Center= 2.0D-11, 1.8D-12, 1.2D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.646503 4 O px 82 -0.646503 5 O px + 42 0.247817 2 O pz 56 -0.247817 3 O pz + 77 -0.146427 4 O d 1 91 -0.146427 5 O d 1 + 49 0.058955 2 O d 1 63 0.058955 3 O d 1 + 30 -0.040344 1 Zn d 1 35 0.039067 1 Zn d 1 + + Vector 36 Occ=0.000000D+00 E=-5.751436D+00 + MO Center= 1.1D-12, -7.9D-13, 1.5D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.694410 4 O py 83 -0.694411 5 O py + 75 0.155908 4 O d -1 89 0.155908 5 O d -1 + 28 0.071360 1 Zn d -1 33 -0.066595 1 Zn d -1 + + Vector 37 Occ=0.000000D+00 E=-5.751246D+00 + MO Center= 8.2D-09, -1.1D-12, -1.5D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -0.487767 4 O py 83 -0.487766 5 O py + 41 0.484966 2 O py 55 0.484966 3 O py + 75 -0.113117 4 O d -1 89 0.113117 5 O d -1 + 46 -0.112204 2 O d -2 60 0.112204 3 O d -2 + 17 0.031721 1 Zn py + + Vector 38 Occ=0.000000D+00 E=-5.746603D+00 + MO Center= -8.2D-09, -1.8D-13, 1.8D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.694464 2 O py 55 -0.694464 3 O py + 46 -0.155672 2 O d -2 60 -0.155672 3 O d -2 + 27 -0.071597 1 Zn d -2 32 0.066600 1 Zn d -2 + + Vector 39 Occ=0.000000D+00 E=-5.745225D+00 + MO Center= 3.9D-10, 1.8D-12, 3.8D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.648850 2 O pz 56 -0.648850 3 O pz + 68 -0.253794 4 O px 82 0.253794 5 O px + 49 0.144104 2 O d 1 63 0.144104 3 O d 1 + 30 0.090972 1 Zn d 1 35 -0.088570 1 Zn d 1 + 77 0.053540 4 O d 1 91 0.053540 5 O d 1 + + Vector 40 Occ=0.000000D+00 E=-5.679678D+00 + MO Center= -6.6D-10, 1.0D-09, -1.6D-10, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.953607 1 Zn pz 42 -0.525742 2 O pz + 56 -0.525742 3 O pz 15 -0.511648 1 Zn pz + 98 0.279596 6 O pz 112 0.279596 7 O pz + 12 0.231314 1 Zn pz 67 0.197158 4 O s + 81 -0.197158 5 O s 49 -0.122008 2 O d 1 + + Vector 41 Occ=0.000000D+00 E=-5.678822D+00 + MO Center= -1.7D-11, 1.1D-09, -4.0D-09, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.993066 1 Zn px 13 -0.535515 1 Zn px + 68 -0.507759 4 O px 82 -0.507759 5 O px + 96 0.293087 6 O px 110 0.293087 7 O px + 10 0.243404 1 Zn px 39 -0.208285 2 O s + 53 0.208285 3 O s 43 0.118832 2 O px + + Vector 42 Occ=0.000000D+00 E=-5.630124D+00 + MO Center= -2.0D-10, -2.8D-10, -1.2D-09, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.136350 1 Zn py 14 -0.647979 1 Zn py + 41 -0.386596 2 O py 55 -0.386596 3 O py + 69 -0.373166 4 O py 83 -0.373166 5 O py + 11 0.295670 1 Zn py 95 -0.178364 6 O s + 109 0.178364 7 O s 94 -0.161113 6 O s + + Vector 43 Occ=0.000000D+00 E=-5.582689D+00 + MO Center= 2.1D-13, 9.6D-09, -2.9D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.696933 6 O pz 112 -0.696933 7 O pz + 103 -0.144950 6 O d -1 117 -0.144950 7 O d -1 + 33 0.072660 1 Zn d -1 28 -0.051321 1 Zn d -1 + 101 -0.025973 6 O pz 115 0.025973 7 O pz + + Vector 44 Occ=0.000000D+00 E=-5.582554D+00 + MO Center= -1.1D-12, 8.7D-09, 1.6D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.696952 6 O px 110 -0.696952 7 O px + 102 -0.144932 6 O d -2 116 -0.144932 7 O d -2 + 32 0.072614 1 Zn d -2 27 -0.051604 1 Zn d -2 + 99 -0.025990 6 O px 113 0.025990 7 O px + + Vector 45 Occ=0.000000D+00 E=-5.543291D+00 + MO Center= -1.8D-11, -1.1D-08, -9.5D-11, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.738036 1 Zn pz 98 -0.621940 6 O pz + 112 -0.621940 7 O pz 15 -0.411607 1 Zn pz + 12 0.187227 1 Zn pz 42 -0.153470 2 O pz + 56 -0.153470 3 O pz 103 0.132427 6 O d -1 + 117 -0.132427 7 O d -1 66 0.122194 4 O s + + Vector 46 Occ=0.000000D+00 E=-5.541243D+00 + MO Center= -9.5D-12, -1.0D-08, -1.1D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.769256 1 Zn px 96 -0.616309 6 O px + 110 -0.616309 7 O px 13 -0.430933 1 Zn px + 10 0.197013 1 Zn px 68 -0.155386 4 O px + 82 -0.155386 5 O px 102 0.131218 6 O d -2 + 116 -0.131218 7 O d -2 38 -0.124840 2 O s + + Vector 47 Occ=0.000000D+00 E=-4.942960D+00 + MO Center= -3.2D-13, -2.5D-12, 2.2D-06, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.585988 4 O s 80 -0.585989 5 O s + 70 -0.506198 4 O pz 84 -0.506199 5 O pz + 65 0.189377 4 O s 79 -0.189377 5 O s + 76 -0.166520 4 O d 0 90 0.166520 5 O d 0 + 67 -0.136835 4 O s 81 0.136835 5 O s + + Vector 48 Occ=0.000000D+00 E=-4.942729D+00 + MO Center= 1.0D-09, -2.1D-12, -2.2D-06, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.575791 4 O s 80 0.575791 5 O s + 70 -0.507068 4 O pz 84 0.507068 5 O pz + 67 -0.186348 4 O s 81 -0.186348 5 O s + 65 0.184804 4 O s 79 0.184804 5 O s + 34 0.161333 1 Zn d 0 76 -0.160383 4 O d 0 + + Vector 49 Occ=0.000000D+00 E=-4.939465D+00 + MO Center= 1.4D-07, -2.6D-12, -2.5D-12, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.585511 2 O s 52 -0.585511 3 O s + 40 0.506551 2 O px 54 0.506551 3 O px + 37 0.189259 2 O s 51 -0.189259 3 O s + 50 -0.144134 2 O d 2 64 0.144134 3 O d 2 + 39 -0.136508 2 O s 53 0.136507 3 O s + + Vector 50 Occ=0.000000D+00 E=-4.939027D+00 + MO Center= -1.4D-07, -2.0D-12, -3.5D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.578094 2 O s 52 0.578094 3 O s + 40 0.507232 2 O px 54 -0.507232 3 O px + 39 -0.198832 2 O s 53 -0.198832 3 O s + 37 0.184976 2 O s 51 0.184976 3 O s + 36 0.152574 1 Zn d 2 50 -0.138787 2 O d 2 + + Vector 51 Occ=0.000000D+00 E=-4.852089D+00 + MO Center= -1.2D-13, 2.8D-07, -2.2D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.590039 6 O s 108 0.590039 7 O s + 97 0.516104 6 O py 111 -0.516103 7 O py + 95 -0.191164 6 O s 109 -0.191164 7 O s + 93 0.188221 6 O s 107 0.188221 7 O s + 36 -0.146690 1 Zn d 2 106 0.130363 6 O d 2 + + Vector 52 Occ=0.000000D+00 E=-4.850330D+00 + MO Center= -3.2D-13, -2.8D-07, -2.4D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.574862 6 O s 108 -0.574862 7 O s + 97 0.516608 6 O py 111 0.516608 7 O py + 93 0.186917 6 O s 107 -0.186917 7 O s + 106 0.131410 6 O d 2 120 -0.131410 7 O d 2 + 95 -0.120257 6 O s 109 0.120257 7 O s + + Vector 53 Occ=0.000000D+00 E=-3.723602D+00 + MO Center= 2.1D-10, 3.6D-09, 2.5D-09, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.967320 6 O s 109 0.967320 7 O s + 94 -0.782238 6 O s 108 -0.782238 7 O s + 67 -0.590514 4 O s 81 -0.590514 5 O s + 100 -0.589637 6 O py 114 0.589637 7 O py + 31 0.531189 1 Zn d 2 39 -0.461914 2 O s + + Vector 54 Occ=0.000000D+00 E=-3.697612D+00 + MO Center= 6.2D-10, 7.5D-11, 2.7D-09, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.983955 2 O s 53 0.983955 3 O s + 67 -0.918101 4 O s 81 -0.918101 5 O s + 38 -0.750617 2 O s 52 -0.750617 3 O s + 66 0.698868 4 O s 80 0.698868 5 O s + 29 0.581195 1 Zn d 0 43 -0.565548 2 O px + + Vector 55 Occ=0.000000D+00 E=-3.674202D+00 + MO Center= 1.0D-11, 5.0D-11, -4.4D-09, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.762291 4 O s 81 -1.762291 5 O s + 18 1.739331 1 Zn pz 66 -1.050454 4 O s + 80 1.050454 5 O s 73 1.000730 4 O pz + 87 1.000730 5 O pz 70 -0.319080 4 O pz + 84 -0.319080 5 O pz 15 -0.303484 1 Zn pz + + Vector 56 Occ=0.000000D+00 E=-3.671210D+00 + MO Center= -6.9D-10, 5.1D-11, 5.9D-11, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.761092 2 O s 53 1.761092 3 O s + 16 1.737001 1 Zn px 38 1.050166 2 O s + 52 -1.050166 3 O s 43 1.000029 2 O px + 57 1.000029 3 O px 40 -0.318835 2 O px + 54 -0.318835 3 O px 13 -0.304008 1 Zn px + + Vector 57 Occ=0.000000D+00 E=-3.639650D+00 + MO Center= 6.7D-12, -3.1D-09, 5.4D-11, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -1.530123 6 O s 109 1.530123 7 O s + 17 1.410255 1 Zn py 94 0.986318 6 O s + 108 -0.986318 7 O s 100 0.899963 6 O py + 114 0.899963 7 O py 14 -0.324576 1 Zn py + 97 -0.324138 6 O py 111 -0.324138 7 O py + + Vector 58 Occ=0.000000D+00 E=-3.421495D+00 + MO Center= -1.3D-10, -3.3D-10, -7.1D-10, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.459086 1 Zn s 3 -1.568435 1 Zn s + 39 -1.069475 2 O s 53 -1.069475 3 O s + 67 -1.066976 4 O s 81 -1.066976 5 O s + 2 0.935674 1 Zn s 95 -0.926766 6 O s + 109 -0.926766 7 O s 38 0.651091 2 O s + + Vector 59 Occ=0.000000D+00 E=-3.262607D+00 + MO Center= 7.1D-13, 1.5D-10, 1.9D-10, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.098444 1 Zn d -1 28 -0.428972 1 Zn d -1 + 69 0.165264 4 O py 83 -0.165264 5 O py + 98 -0.153872 6 O pz 112 0.153872 7 O pz + 23 0.080626 1 Zn d -1 75 -0.080863 4 O d -1 + 89 -0.080863 5 O d -1 103 -0.072524 6 O d -1 + + Vector 60 Occ=0.000000D+00 E=-3.260660D+00 + MO Center= 3.1D-11, 1.5D-10, 5.4D-12, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.099024 1 Zn d -2 27 -0.429715 1 Zn d -2 + 41 -0.164749 2 O py 55 0.164749 3 O py + 96 -0.154071 6 O px 110 0.154071 7 O px + 22 0.081073 1 Zn d -2 46 -0.080321 2 O d -2 + 60 -0.080321 3 O d -2 102 -0.072740 6 O d -2 + + Vector 61 Occ=0.000000D+00 E=-3.228553D+00 + MO Center= 3.2D-11, 3.2D-12, 2.0D-10, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.048503 1 Zn d 1 30 -0.426575 1 Zn d 1 + 42 0.172645 2 O pz 56 -0.172645 3 O pz + 68 -0.173387 4 O px 82 0.173387 5 O px + 77 -0.088014 4 O d 1 91 -0.088014 5 O d 1 + 49 -0.087208 2 O d 1 63 -0.087208 3 O d 1 + + Vector 62 Occ=0.000000D+00 E=-2.785884D+00 + MO Center= 5.6D-11, -1.2D-11, 4.2D-10, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -0.511099 4 O py 86 -0.511099 5 O py + 44 0.508476 2 O py 58 0.508476 3 O py + 41 -0.312581 2 O py 55 -0.312581 3 O py + 69 0.313885 4 O py 83 0.313885 5 O py + 75 -0.249293 4 O d -1 89 0.249293 5 O d -1 + + Vector 63 Occ=0.000000D+00 E=-2.727487D+00 + MO Center= 1.4D-12, 4.2D-10, 6.2D-10, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.562523 4 O px 85 0.562523 5 O px + 99 -0.453612 6 O px 113 -0.453612 7 O px + 68 -0.334023 4 O px 82 -0.334023 5 O px + 96 0.281636 6 O px 110 0.281636 7 O px + 77 -0.272407 4 O d 1 91 0.272407 5 O d 1 + + Vector 64 Occ=0.000000D+00 E=-2.726208D+00 + MO Center= 8.0D-11, 4.2D-10, 1.9D-11, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.561821 2 O pz 59 0.561821 3 O pz + 101 -0.454944 6 O pz 115 -0.454944 7 O pz + 42 -0.333602 2 O pz 56 -0.333602 3 O pz + 98 0.282206 6 O pz 112 0.282206 7 O pz + 49 0.271287 2 O d 1 63 -0.271287 3 O d 1 + + Vector 65 Occ=0.000000D+00 E=-2.532633D+00 + MO Center= -7.1D-11, 3.3D-12, -4.9D-10, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.489572 2 O pz 59 -0.489572 3 O pz + 71 0.491900 4 O px 85 -0.491900 5 O px + 77 -0.323147 4 O d 1 91 -0.323147 5 O d 1 + 49 0.320793 2 O d 1 63 0.320793 3 O d 1 + 42 -0.311071 2 O pz 56 0.311071 3 O pz + + Vector 66 Occ=0.000000D+00 E=-2.507452D+00 + MO Center= 8.0D-13, -1.2D-10, -7.6D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.565531 4 O py 86 -0.565531 5 O py + 101 0.424579 6 O pz 115 -0.424579 7 O pz + 75 0.350999 4 O d -1 89 0.350999 5 O d -1 + 69 -0.335305 4 O py 83 0.335305 5 O py + 98 -0.281778 6 O pz 112 0.281778 7 O pz + + Vector 67 Occ=0.000000D+00 E=-2.505285D+00 + MO Center= -7.9D-12, -1.1D-10, 6.0D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.564938 2 O py 58 -0.564938 3 O py + 99 -0.426068 6 O px 113 0.426068 7 O px + 46 -0.349655 2 O d -2 60 -0.349655 3 O d -2 + 41 -0.335073 2 O py 55 0.335073 3 O py + 96 0.282222 6 O px 110 -0.282222 7 O px + + Vector 68 Occ=0.000000D+00 E=-2.480163D+00 + MO Center= 6.4D-11, 7.3D-11, 4.5D-10, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.079912 1 Zn d 2 95 1.741282 6 O s + 109 1.741282 7 O s 34 1.179345 1 Zn d 0 + 39 -0.857541 2 O s 53 -0.857541 3 O s + 67 -0.833053 4 O s 81 -0.833053 5 O s + 94 -0.510398 6 O s 108 -0.510398 7 O s + + Vector 69 Occ=0.000000D+00 E=-2.378151D+00 + MO Center= 1.9D-10, 3.3D-10, 1.0D-09, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.023432 1 Zn d 0 67 -1.495575 4 O s + 81 -1.495575 5 O s 39 1.477253 2 O s + 53 1.477253 3 O s 36 -1.139023 1 Zn d 2 + 66 0.416410 4 O s 80 0.416410 5 O s + 38 -0.411603 2 O s 52 -0.411603 3 O s + + Vector 70 Occ=0.000000D+00 E=-2.342514D+00 + MO Center= -5.9D-11, -5.2D-11, -3.9D-10, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.145569 1 Zn py 95 -0.811253 6 O s + 109 0.811253 7 O s 44 -0.514511 2 O py + 58 -0.514511 3 O py 72 -0.511150 4 O py + 86 -0.511150 5 O py 94 0.463537 6 O s + 108 -0.463537 7 O s 14 -0.380947 1 Zn py + + Vector 71 Occ=0.000000D+00 E=-2.324089D+00 + MO Center= -2.5D-11, -1.7D-10, -1.9D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.078700 1 Zn pz 67 0.805447 4 O s + 81 -0.805447 5 O s 101 -0.520140 6 O pz + 115 -0.520140 7 O pz 66 -0.443287 4 O s + 80 0.443287 5 O s 45 -0.430996 2 O pz + 59 -0.430996 3 O pz 15 -0.332171 1 Zn pz + + Vector 72 Occ=0.000000D+00 E=-2.322703D+00 + MO Center= -9.1D-11, -1.7D-10, -1.7D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.084278 1 Zn px 39 -0.808170 2 O s + 53 0.808170 3 O s 99 -0.522197 6 O px + 113 -0.522197 7 O px 38 0.444109 2 O s + 52 -0.444109 3 O s 71 -0.430373 4 O px + 85 -0.430373 5 O px 13 -0.335113 1 Zn px + + Vector 73 Occ=0.000000D+00 E=-2.215672D+00 + MO Center= -4.7D-12, -1.2D-10, 1.2D-08, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.650943 4 O d -2 88 0.650943 5 O d -2 + 32 0.399080 1 Zn d -2 99 -0.298691 6 O px + 113 0.298691 7 O px 44 -0.226038 2 O py + 58 0.226038 3 O py 102 0.143545 6 O d -2 + 116 0.143545 7 O d -2 96 0.131141 6 O px + + Vector 74 Occ=0.000000D+00 E=-2.212614D+00 + MO Center= 1.5D-09, -1.1D-10, -3.9D-11, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.649767 2 O d -1 61 0.649767 3 O d -1 + 33 0.404268 1 Zn d -1 101 -0.301635 6 O pz + 115 0.301635 7 O pz 72 0.226967 4 O py + 86 -0.226967 5 O py 103 0.145641 6 O d -1 + 117 0.145641 7 O d -1 98 0.132416 6 O pz + + Vector 75 Occ=0.000000D+00 E=-2.175896D+00 + MO Center= -2.9D-13, -1.1D-12, -1.1D-08, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.707093 4 O d -2 88 -0.707093 5 O d -2 + + Vector 76 Occ=0.000000D+00 E=-2.174562D+00 + MO Center= -2.6D-13, -1.1D-11, 1.3D-09, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.702924 4 O d 2 92 -0.702924 5 O d 2 + 49 0.058378 2 O d 1 63 -0.058378 3 O d 1 + 103 0.043024 6 O d -1 117 -0.043024 7 O d -1 + 101 -0.027878 6 O pz 115 -0.027878 7 O pz + + Vector 77 Occ=0.000000D+00 E=-2.172220D+00 + MO Center= -1.5D-09, -9.5D-13, -4.7D-12, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.707093 2 O d -1 61 -0.707093 3 O d -1 + + Vector 78 Occ=0.000000D+00 E=-2.170958D+00 + MO Center= 2.0D-10, -1.0D-11, -1.7D-12, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.606116 2 O d 0 62 -0.606116 3 O d 0 + 50 0.355976 2 O d 2 64 -0.355976 3 O d 2 + 77 0.059000 4 O d 1 91 -0.059000 5 O d 1 + 102 -0.042969 6 O d -2 116 0.042969 7 O d -2 + 99 0.027317 6 O px 113 0.027317 7 O px + + Vector 79 Occ=0.000000D+00 E=-2.114278D+00 + MO Center= -3.1D-10, 3.0D-09, -2.1D-09, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.640088 1 Zn d 0 39 0.472364 2 O s + 53 0.472364 3 O s 67 -0.465155 4 O s + 81 -0.465155 5 O s 104 0.406676 6 O d 0 + 118 0.406676 7 O d 0 36 -0.383595 1 Zn d 2 + 78 0.359491 4 O d 2 92 0.359491 5 O d 2 + + Vector 80 Occ=0.000000D+00 E=-2.106603D+00 + MO Center= 8.4D-12, 4.7D-09, 5.7D-11, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.703553 1 Zn d 1 105 0.563308 6 O d 1 + 119 0.563308 7 O d 1 45 0.361234 2 O pz + 59 -0.361234 3 O pz 71 -0.357960 4 O px + 85 0.357960 5 O px 49 0.252981 2 O d 1 + 63 0.252981 3 O d 1 77 0.252784 4 O d 1 + + Vector 81 Occ=0.000000D+00 E=-2.034289D+00 + MO Center= 1.2D-12, -2.9D-09, 9.4D-12, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 0.607995 6 O d 0 118 -0.607995 7 O d 0 + 106 -0.350348 6 O d 2 120 0.350348 7 O d 2 + 75 -0.060008 4 O d -1 89 0.060008 5 O d -1 + 46 -0.058951 2 O d -2 60 0.058951 3 O d -2 + + Vector 82 Occ=0.000000D+00 E=-2.033221D+00 + MO Center= -1.5D-13, -3.2D-09, -1.1D-12, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.707107 6 O d 1 119 -0.707107 7 O d 1 + + Vector 83 Occ=0.000000D+00 E=-1.947346D+00 + MO Center= 1.4D-09, 5.2D-10, 2.0D-08, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.674083 1 Zn s 4 0.555854 1 Zn s + 3 -0.550324 1 Zn s 76 -0.530171 4 O d 0 + 90 -0.530171 5 O d 0 67 -0.351041 4 O s + 81 -0.351041 5 O s 95 -0.345524 6 O s + 109 -0.345524 7 O s 50 -0.342632 2 O d 2 + + Vector 84 Occ=0.000000D+00 E=-1.940611D+00 + MO Center= 9.4D-10, -1.5D-09, 5.5D-09, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.519090 1 Zn d 1 77 0.418126 4 O d 1 + 91 0.418126 5 O d 1 49 0.415226 2 O d 1 + 63 0.415226 3 O d 1 105 -0.376429 6 O d 1 + 119 -0.376429 7 O d 1 45 0.124846 2 O pz + 59 -0.124846 3 O pz 71 -0.118276 4 O px + + Vector 85 Occ=0.000000D+00 E=-1.933962D+00 + MO Center= -8.2D-10, 2.1D-09, 3.5D-08, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.832819 1 Zn pz 76 0.575336 4 O d 0 + 90 -0.575336 5 O d 0 67 0.378284 4 O s + 81 -0.378284 5 O s 73 0.328114 4 O pz + 87 0.328114 5 O pz 49 -0.320386 2 O d 1 + 63 0.320386 3 O d 1 15 -0.243886 1 Zn pz + + Vector 86 Occ=0.000000D+00 E=-1.931542D+00 + MO Center= 9.9D-07, -5.0D-11, -5.5D-08, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.448950 2 O d 2 64 0.448949 3 O d 2 + 76 -0.421363 4 O d 0 90 -0.421363 5 O d 0 + 48 -0.298307 2 O d 0 62 -0.298307 3 O d 0 + 29 0.198139 1 Zn d 0 40 0.193618 2 O px + 54 -0.193618 3 O px 43 -0.181702 2 O px + + Vector 87 Occ=0.000000D+00 E=-1.931514D+00 + MO Center= -9.9D-07, 2.3D-09, -4.6D-09, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.822148 1 Zn px 50 -0.498511 2 O d 2 + 64 0.498511 3 O d 2 39 -0.375635 2 O s + 53 0.375635 3 O s 77 0.328470 4 O d 1 + 91 -0.328470 5 O d 1 43 0.325848 2 O px + 57 0.325848 3 O px 48 0.281267 2 O d 0 + + Vector 88 Occ=0.000000D+00 E=-1.921929D+00 + MO Center= -2.1D-11, -1.8D-09, 4.4D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.670447 1 Zn d -1 75 0.506290 4 O d -1 + 89 0.506290 5 O d -1 103 0.413543 6 O d -1 + 117 0.413543 7 O d -1 101 -0.325144 6 O pz + 115 0.325144 7 O pz 47 -0.210500 2 O d -1 + 61 -0.210500 3 O d -1 98 0.166499 6 O pz + + Vector 89 Occ=0.000000D+00 E=-1.920058D+00 + MO Center= 6.0D-10, -1.8D-09, -1.5D-10, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.675656 1 Zn d -2 46 0.506076 2 O d -2 + 60 0.506076 3 O d -2 102 0.416020 6 O d -2 + 116 0.416020 7 O d -2 99 -0.325063 6 O px + 113 0.325063 7 O px 74 -0.207778 4 O d -2 + 88 -0.207778 5 O d -2 96 0.166401 6 O px + + Vector 90 Occ=0.000000D+00 E=-1.905422D+00 + MO Center= -5.7D-11, 2.2D-08, -4.2D-10, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.548120 6 O d 2 120 0.548120 7 O d 2 + 36 -0.436978 1 Zn d 2 5 0.402221 1 Zn s + 95 -0.353935 6 O s 109 -0.353935 7 O s + 104 0.312161 6 O d 0 118 0.312161 7 O d 0 + 100 0.254210 6 O py 114 -0.254210 7 O py + + Vector 91 Occ=0.000000D+00 E=-1.894386D+00 + MO Center= -3.9D-10, -2.1D-08, -2.9D-09, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.413933 6 O d 2 120 -0.413933 7 O d 2 + 17 0.400069 1 Zn py 75 -0.364137 4 O d -1 + 89 0.364137 5 O d -1 46 0.352110 2 O d -2 + 60 -0.352110 3 O d -2 104 0.236406 6 O d 0 + 118 -0.236406 7 O d 0 95 -0.212071 6 O s + + Vector 92 Occ=0.000000D+00 E=-1.812884D+00 + MO Center= -3.7D-11, 5.9D-12, -2.5D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.417669 4 O d -1 89 -0.417669 5 O d -1 + 46 0.411248 2 O d -2 60 -0.411248 3 O d -2 + 72 -0.317256 4 O py 86 -0.317256 5 O py + 44 0.287279 2 O py 58 0.287279 3 O py + 104 0.082912 6 O d 0 118 -0.082912 7 O d 0 + + Vector 93 Occ=0.000000D+00 E=-1.807759D+00 + MO Center= -3.7D-11, -1.7D-11, 2.0D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.503003 4 O d 1 91 -0.503003 5 O d 1 + 71 0.494783 4 O px 85 0.494783 5 O px + 16 -0.409071 1 Zn px 50 0.165679 2 O d 2 + 64 -0.165679 3 O d 2 48 -0.150516 2 O d 0 + 62 0.150516 3 O d 0 13 0.119092 1 Zn px + + Vector 94 Occ=0.000000D+00 E=-1.805789D+00 + MO Center= 3.0D-10, -1.5D-11, -2.5D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.509208 2 O d 1 63 0.509208 3 O d 1 + 45 0.491517 2 O pz 59 0.491517 3 O pz + 18 -0.394016 1 Zn pz 76 -0.208647 4 O d 0 + 90 0.208647 5 O d 0 42 -0.115280 2 O pz + 56 -0.115280 3 O pz 15 0.114379 1 Zn pz + + Vector 95 Occ=0.000000D+00 E=-1.786954D+00 + MO Center= 3.7D-11, -1.5D-09, 2.7D-10, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.603320 1 Zn py 106 0.393232 6 O d 2 + 120 -0.393232 7 O d 2 44 -0.385767 2 O py + 58 -0.385767 3 O py 72 -0.362219 4 O py + 86 -0.362219 5 O py 46 -0.244273 2 O d -2 + 60 0.244273 3 O d -2 104 0.223637 6 O d 0 + + Vector 96 Occ=0.000000D+00 E=-1.732959D+00 + MO Center= -4.2D-10, -2.2D-12, -3.0D-09, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.417518 4 O px 85 -0.417518 5 O px + 45 0.411010 2 O pz 59 -0.411010 3 O pz + 49 -0.368479 2 O d 1 63 -0.368479 3 O d 1 + 77 0.363179 4 O d 1 91 0.363179 5 O d 1 + 68 -0.117168 4 O px 82 0.117168 5 O px + + Vector 97 Occ=0.000000D+00 E=-1.729618D+00 + MO Center= -4.1D-12, 8.8D-09, -4.4D-11, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.565347 6 O d -1 117 -0.565347 7 O d -1 + 101 0.437923 6 O pz 115 0.437923 7 O pz + 18 -0.257792 1 Zn pz 21 0.123449 1 Zn pz + 76 -0.118485 4 O d 0 90 0.118485 5 O d 0 + 98 -0.093362 6 O pz 112 -0.093362 7 O pz + + Vector 98 Occ=0.000000D+00 E=-1.729320D+00 + MO Center= -2.0D-12, 8.6D-09, -1.8D-11, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.564431 6 O d -2 116 -0.564431 7 O d -2 + 99 0.438824 6 O px 113 0.438824 7 O px + 16 -0.261758 1 Zn px 19 0.123794 1 Zn px + 50 0.119540 2 O d 2 64 -0.119540 3 O d 2 + 96 -0.093868 6 O px 110 -0.093868 7 O px + + Vector 99 Occ=0.000000D+00 E=-1.698061D+00 + MO Center= -5.0D-13, -9.1D-09, -1.5D-09, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.467414 4 O py 86 -0.467414 5 O py + 103 0.465074 6 O d -1 117 0.465074 7 O d -1 + 101 0.290934 6 O pz 115 -0.290934 7 O pz + 75 -0.287671 4 O d -1 89 -0.287671 5 O d -1 + 33 0.218701 1 Zn d -1 69 -0.134002 4 O py + + Vector 100 Occ=0.000000D+00 E=-1.696974D+00 + MO Center= -2.1D-10, -8.9D-09, -3.6D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.464498 2 O py 58 -0.464498 3 O py + 102 -0.463076 6 O d -2 116 -0.463076 7 O d -2 + 99 -0.294599 6 O px 113 0.294599 7 O px + 46 0.290458 2 O d -2 60 0.290458 3 O d -2 + 32 -0.211649 1 Zn d -2 41 -0.132927 2 O py + + Vector 101 Occ=0.000000D+00 E=-1.627106D+00 + MO Center= -2.7D-11, -1.3D-10, -2.1D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.677138 1 Zn d 2 95 2.291990 6 O s + 109 2.291990 7 O s 34 1.511353 1 Zn d 0 + 39 -1.034499 2 O s 53 -1.034499 3 O s + 67 -0.997123 4 O s 81 -0.997123 5 O s + 94 -0.699307 6 O s 108 -0.699307 7 O s + + Vector 102 Occ=0.000000D+00 E=-1.570517D+00 + MO Center= -2.7D-11, -3.2D-10, -1.3D-10, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.780589 1 Zn d 0 67 -2.013285 4 O s + 81 -2.013285 5 O s 39 1.992818 2 O s + 53 1.992818 3 O s 36 -1.572896 1 Zn d 2 + 66 0.554547 4 O s 80 0.554547 5 O s + 38 -0.549109 2 O s 52 -0.549109 3 O s + + Vector 103 Occ=0.000000D+00 E=-1.460049D+00 + MO Center= -4.3D-12, -3.1D-10, -1.9D-10, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.534385 1 Zn d -1 101 -0.944029 6 O pz + 115 0.944029 7 O pz 72 0.929460 4 O py + 86 -0.929460 5 O py 98 0.274495 6 O pz + 112 -0.274495 7 O pz 69 -0.254073 4 O py + 83 0.254073 5 O py 47 -0.181517 2 O d -1 + + Vector 104 Occ=0.000000D+00 E=-1.459511D+00 + MO Center= -2.4D-11, -3.0D-10, -3.1D-11, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.534503 1 Zn d -2 99 -0.943189 6 O px + 113 0.943189 7 O px 44 -0.930718 2 O py + 58 0.930718 3 O py 96 0.274205 6 O px + 110 -0.274205 7 O px 41 0.254480 2 O py + 55 -0.254480 3 O py 27 -0.180381 1 Zn d -2 + + Vector 105 Occ=0.000000D+00 E=-1.451760D+00 + MO Center= -2.2D-11, -5.1D-11, -1.8D-10, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.663327 1 Zn d 1 45 0.972190 2 O pz + 59 -0.972190 3 O pz 71 -0.970235 4 O px + 85 0.970235 5 O px 42 -0.262495 2 O pz + 56 0.262495 3 O pz 68 0.261826 4 O px + 82 -0.261826 5 O px 105 -0.206573 6 O d 1 + + Vector 106 Occ=0.000000D+00 E=-1.220174D+00 + MO Center= 3.1D-11, 1.3D-10, 1.3D-10, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.581513 1 Zn s 39 -1.355289 2 O s + 53 -1.355289 3 O s 67 -1.350454 4 O s + 81 -1.350454 5 O s 4 -0.964239 1 Zn s + 95 -0.686852 6 O s 109 -0.686852 7 O s + 38 0.535386 2 O s 52 0.535386 3 O s + + Vector 107 Occ=0.000000D+00 E=-4.806170D-01 + MO Center= -4.6D-12, -1.5D-10, -4.1D-11, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.886540 1 Zn py 95 -1.100776 6 O s + 109 1.100776 7 O s 94 0.424864 6 O s + 108 -0.424864 7 O s 44 -0.415536 2 O py + 58 -0.415536 3 O py 72 -0.415408 4 O py + 86 -0.415408 5 O py 41 0.118854 2 O py + + Vector 108 Occ=0.000000D+00 E=-4.066647D-01 + MO Center= -3.4D-12, -3.9D-11, -1.2D-10, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.872814 1 Zn pz 67 1.098542 4 O s + 81 -1.098542 5 O s 66 -0.421334 4 O s + 80 0.421334 5 O s 101 -0.407638 6 O pz + 115 -0.407638 7 O pz 45 -0.399258 2 O pz + 59 -0.399258 3 O pz 98 0.120799 6 O pz + + Vector 109 Occ=0.000000D+00 E=-4.063358D-01 + MO Center= -2.3D-11, -4.0D-11, -3.9D-11, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.872906 1 Zn px 39 -1.098733 2 O s + 53 1.098733 3 O s 38 0.421522 2 O s + 52 -0.421522 3 O s 99 -0.407564 6 O px + 113 -0.407564 7 O px 71 -0.399070 4 O px + 85 -0.399070 5 O px 96 0.120768 6 O px + + Vector 110 Occ=0.000000D+00 E=-2.126967D-01 + MO Center= 1.7D-12, 8.0D-09, 5.1D-11, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.759904 6 O py 114 -0.759904 7 O py + 95 0.439054 6 O s 109 0.439054 7 O s + 94 -0.410601 6 O s 108 -0.410601 7 O s + 4 0.324948 1 Zn s 97 -0.287335 6 O py + 111 0.287335 7 O py 3 -0.177105 1 Zn s + + Vector 111 Occ=0.000000D+00 E=-1.666748D-01 + MO Center= -1.1D-12, -7.9D-09, -5.8D-12, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.861216 6 O py 114 0.861216 7 O py + 17 0.700052 1 Zn py 95 0.552549 6 O s + 109 -0.552549 7 O s 94 -0.456065 6 O s + 108 0.456065 7 O s 20 -0.350940 1 Zn py + 97 -0.304410 6 O py 111 -0.304410 7 O py + + Vector 112 Occ=0.000000D+00 E=-8.255061D-02 + MO Center= 3.0D-10, -3.9D-12, 2.5D-09, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.571045 4 O pz 87 -0.571045 5 O pz + 43 0.563656 2 O px 57 -0.563656 3 O px + 67 -0.284229 4 O s 81 -0.284229 5 O s + 39 0.281149 2 O s 53 0.281149 3 O s + 66 0.274216 4 O s 80 0.274216 5 O s + + Vector 113 Occ=0.000000D+00 E=-2.423162D-02 + MO Center= -1.0D-12, -4.9D-12, 5.4D-09, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.934411 4 O pz 87 0.934411 5 O pz + 18 0.835288 1 Zn pz 67 -0.424906 4 O s + 81 0.424906 5 O s 66 0.406565 4 O s + 80 -0.406565 5 O s 21 -0.339550 1 Zn pz + 70 -0.313250 4 O pz 84 -0.313250 5 O pz + + Vector 114 Occ=0.000000D+00 E=-2.296112D-02 + MO Center= 1.1D-09, -5.1D-12, -5.4D-12, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.934504 2 O px 57 0.934504 3 O px + 16 0.835426 1 Zn px 39 0.424556 2 O s + 53 -0.424556 3 O s 38 -0.406415 2 O s + 52 0.406415 3 O s 19 -0.339259 1 Zn px + 40 -0.313293 2 O px 54 -0.313293 3 O px + + Vector 115 Occ=0.000000D+00 E= 6.045565D-03 + MO Center= -1.4D-09, -1.4D-10, -8.0D-09, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.125811 1 Zn s 43 0.634463 2 O px + 57 -0.634463 3 O px 73 -0.627515 4 O pz + 87 0.627515 5 O pz 3 -0.535359 1 Zn s + 2 0.298324 1 Zn s 38 -0.266744 2 O s + 39 0.267119 2 O s 52 -0.266744 3 O s + + Vector 116 Occ=0.000000D+00 E= 9.258339D-01 + MO Center= -6.9D-13, -1.0D-11, -1.1D-11, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.419285 1 Zn s 5 1.407940 1 Zn s + 4 -0.469978 1 Zn s 39 -0.123812 2 O s + 53 -0.123812 3 O s 67 -0.123744 4 O s + 81 -0.123744 5 O s 95 -0.088446 6 O s + 109 -0.088446 7 O s 3 0.068368 1 Zn s + + Vector 117 Occ=0.000000D+00 E= 5.036935D+01 + MO Center= -5.4D-14, -5.7D-14, 1.1D-11, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.158200 1 Zn pz 12 0.674096 1 Zn pz + 15 -0.414076 1 Zn pz 18 0.255269 1 Zn pz + 67 0.093011 4 O s 81 -0.093011 5 O s + 73 0.059309 4 O pz 87 0.059309 5 O pz + 45 -0.026328 2 O pz 59 -0.026328 3 O pz + + Vector 118 Occ=0.000000D+00 E= 5.038514D+01 + MO Center= -5.8D-14, 1.1D-11, -5.4D-14, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.158402 1 Zn py 11 0.675410 1 Zn py + 14 -0.416275 1 Zn py 17 0.244431 1 Zn py + 95 -0.087112 6 O s 109 0.087112 7 O s + 100 0.060671 6 O py 114 0.060671 7 O py + 94 0.028919 6 O s 108 -0.028919 7 O s + + Vector 119 Occ=0.000000D+00 E= 5.047945D+01 + MO Center= 1.6D-12, -5.8D-14, -5.1D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.158211 1 Zn px 10 0.674149 1 Zn px + 13 -0.413765 1 Zn px 16 0.254937 1 Zn px + 39 -0.092885 2 O s 53 0.092885 3 O s + 43 0.059227 2 O px 57 0.059227 3 O px + 71 -0.026291 4 O px 85 -0.026291 5 O px + + Vector 120 Occ=0.000000D+00 E= 7.008430D+01 + MO Center= -2.2D-12, -1.1D-11, -1.1D-11, r^2= 5.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.507904 1 Zn s 2 1.415754 1 Zn s + 3 -0.929897 1 Zn s 4 0.422190 1 Zn s + 39 -0.096649 2 O s 53 -0.096649 3 O s + 67 -0.096609 4 O s 81 -0.096609 5 O s + 43 0.066237 2 O px 57 -0.066237 3 O px + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-3.523398D+02 - MO Center= 1.9D-10, 2.5D-11, -1.1D-11, r^2= 9.6D-04 + + Vector 1 Occ=1.000000D+00 E=-2.664848D+01 + MO Center= 4.2D-13, 1.4D-14, 1.5D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.999237 1 Zn s - - Vector 2 Occ=1.000000D+00 E=-4.352007D+01 - MO Center= 2.2D-07, 3.8D-08, -1.9D-08, r^2= 1.7D-02 + 65 0.702343 4 O s 79 0.702348 5 O s + + Vector 2 Occ=1.000000D+00 E=-2.664843D+01 + MO Center= 2.1D-15, 1.4D-14, -1.5D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.052382 1 Zn s 1 -0.332667 1 Zn s - - Vector 3 Occ=1.000000D+00 E=-3.783506D+01 - MO Center= 1.0D-08, 1.3D-09, 1.7D-08, r^2= 1.4D-02 + 65 0.702452 4 O s 79 -0.702447 5 O s + + Vector 3 Occ=1.000000D+00 E=-2.664392D+01 + MO Center= 2.1D-06, 1.4D-14, -2.4D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.995699 1 Zn pz - - Vector 4 Occ=1.000000D+00 E=-3.782913D+01 - MO Center= -2.0D-07, 1.4D-09, -6.0D-10, r^2= 1.4D-02 + 37 0.702347 2 O s 51 0.702346 3 O s + + Vector 4 Occ=1.000000D+00 E=-2.664387D+01 + MO Center= -2.1D-06, 1.4D-14, 1.4D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.995733 1 Zn px - - Vector 5 Occ=1.000000D+00 E=-3.782894D+01 - MO Center= 7.8D-09, -3.6D-08, -5.8D-10, r^2= 1.4D-02 + 37 0.702450 2 O s 51 -0.702451 3 O s + + Vector 5 Occ=1.000000D+00 E=-2.650273D+01 + MO Center= 2.0D-15, 1.1D-05, 1.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.995744 1 Zn py - - Vector 6 Occ=1.000000D+00 E=-1.940091D+01 - MO Center= 5.2D-09, 1.7D-09, -2.0D+00, r^2= 5.5D-02 + 93 0.702391 6 O s 107 0.702388 7 O s + + Vector 6 Occ=1.000000D+00 E=-2.650268D+01 + MO Center= 1.5D-15, -1.1D-05, 1.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.988077 4 O s 74 0.049585 5 O s - 61 -0.037444 4 O s - - Vector 7 Occ=1.000000D+00 E=-1.940088D+01 - MO Center= 4.2D-09, 2.0D-09, 2.0D+00, r^2= 5.5D-02 + 93 0.702493 6 O s 107 -0.702496 7 O s + + Vector 7 Occ=1.000000D+00 E=-2.092649D+01 + MO Center= 4.1D-11, 1.8D-10, 1.8D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.988077 5 O s 60 -0.049589 4 O s - 75 -0.037449 5 O s - - Vector 8 Occ=1.000000D+00 E=-1.933320D+01 - MO Center= 2.0D+00, 3.0D-09, -8.6D-10, r^2= 1.5D-02 + 2 1.217977 1 Zn s 1 0.477246 1 Zn s + 3 0.049314 1 Zn s + + Vector 8 Occ=1.000000D+00 E=-1.908615D+01 + MO Center= -3.4D-11, 7.4D-11, 7.4D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.990124 2 O s 33 -0.034691 2 O s - - Vector 9 Occ=1.000000D+00 E=-1.933248D+01 - MO Center= -2.0D+00, 3.2D-09, -2.4D-10, r^2= 1.5D-02 + 10 1.049390 1 Zn px 7 0.099366 1 Zn px + 16 0.026580 1 Zn px + + Vector 9 Occ=0.000000D+00 E=-1.871846D+01 + MO Center= 1.4D-11, 9.6D-11, -5.0D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.990123 3 O s 47 -0.034695 3 O s - - Vector 10 Occ=1.000000D+00 E=-1.929435D+01 - MO Center= -3.1D-08, 2.0D+00, -1.4D-09, r^2= 3.8D-01 + 12 1.043281 1 Zn pz 9 0.099739 1 Zn pz + + Vector 10 Occ=0.000000D+00 E=-1.871243D+01 + MO Center= 1.4D-11, -5.0D-11, 9.6D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.979661 6 O s 102 0.143633 7 O s - 89 -0.034031 6 O s - - Vector 11 Occ=1.000000D+00 E=-1.929429D+01 - MO Center= -1.2D-08, -2.0D+00, -1.4D-09, r^2= 3.8D-01 + 11 1.043748 1 Zn py 8 0.099760 1 Zn py + + Vector 11 Occ=0.000000D+00 E=-1.573821D+01 + MO Center= -1.1D-11, -2.6D-11, -4.7D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.979665 7 O s 88 -0.143663 6 O s - 103 -0.034009 7 O s - - Vector 12 Occ=1.000000D+00 E=-5.139174D+00 - MO Center= 8.8D-06, 8.0D-07, -4.4D-07, r^2= 1.5D-01 + 26 0.855262 1 Zn d 2 24 -0.602919 1 Zn d 0 + 31 -0.131372 1 Zn d 2 29 0.095957 1 Zn d 0 + 39 0.049200 2 O s 53 0.049200 3 O s + 43 -0.035466 2 O px 57 0.035466 3 O px + 67 -0.028841 4 O s 81 -0.028841 5 O s + + Vector 12 Occ=0.000000D+00 E=-1.573492D+01 + MO Center= -1.5D-11, -7.0D-16, -7.6D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.099982 1 Zn s 2 -0.467295 1 Zn s - 1 0.122689 1 Zn s 4 -0.028174 1 Zn s - - Vector 13 Occ=1.000000D+00 E=-3.427611D+00 - MO Center= 3.8D-06, 2.9D-07, 1.4D-07, r^2= 1.7D-01 + 25 1.038924 1 Zn d 1 30 -0.129504 1 Zn d 1 + 35 0.037910 1 Zn d 1 + + Vector 13 Occ=0.000000D+00 E=-1.573022D+01 + MO Center= -1.5D-11, -7.7D-11, -7.9D-16, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.077042 1 Zn pz 8 -0.404917 1 Zn pz - - Vector 14 Occ=1.000000D+00 E=-3.416186D+00 - MO Center= -3.0D-06, 3.1D-07, -1.2D-07, r^2= 1.7D-01 + 22 1.039026 1 Zn d -2 27 -0.130116 1 Zn d -2 + 32 0.040326 1 Zn d -2 + + Vector 14 Occ=0.000000D+00 E=-1.568031D+01 + MO Center= -8.0D-14, -1.1D-10, -8.8D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.076854 1 Zn px 6 -0.404780 1 Zn px - - Vector 15 Occ=1.000000D+00 E=-3.412533D+00 - MO Center= 3.6D-06, -3.3D-07, -9.8D-08, r^2= 1.7D-01 + 24 0.854851 1 Zn d 0 26 0.601170 1 Zn d 2 + 29 -0.129095 1 Zn d 0 31 -0.087511 1 Zn d 2 + 67 0.040171 4 O s 81 0.040171 5 O s + 73 0.029584 4 O pz 87 -0.029584 5 O pz + 95 -0.028631 6 O s 109 -0.028631 7 O s + + Vector 15 Occ=0.000000D+00 E=-1.565856D+01 + MO Center= 5.2D-15, -9.8D-11, -9.7D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.076784 1 Zn py 7 -0.404732 1 Zn py - - Vector 16 Occ=1.000000D+00 E=-1.074688D+00 - MO Center= 5.8D-05, 1.7D-06, -7.2D-03, r^2= 4.2D+00 + 23 1.038569 1 Zn d -1 28 -0.128307 1 Zn d -1 + 33 0.039734 1 Zn d -1 + + Vector 16 Occ=0.000000D+00 E=-1.049544D+01 + MO Center= 2.5D-11, 7.4D-10, 7.7D-10, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.468411 4 O s 75 0.466643 5 O s - 62 0.285359 4 O s 76 0.284291 5 O s - 60 0.221859 4 O s 74 0.221022 5 O s - 4 0.074906 1 Zn s 3 -0.052691 1 Zn s - 17 0.050785 1 Zn d 0 65 0.030970 4 O pz - - Vector 17 Occ=1.000000D+00 E=-1.069810D+00 - MO Center= 2.7D-05, 1.5D-06, 7.2D-03, r^2= 4.2D+00 + 2 2.119308 1 Zn s 3 -1.859197 1 Zn s + 1 0.422195 1 Zn s 4 -0.396871 1 Zn s + 67 0.060899 4 O s 81 0.060899 5 O s + 39 0.060508 2 O s 53 0.060508 3 O s + 95 0.043992 6 O s 109 0.043992 7 O s + + Vector 17 Occ=0.000000D+00 E=-9.818858D+00 + MO Center= -1.6D-11, 7.7D-11, 7.8D-11, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.472181 4 O s 75 -0.473918 5 O s - 62 0.287214 4 O s 76 -0.288280 5 O s - 60 0.223794 4 O s 74 -0.224618 5 O s - 14 -0.042052 1 Zn pz 11 0.041547 1 Zn pz - 65 0.026945 4 O pz 79 0.027062 5 O pz - - Vector 18 Occ=1.000000D+00 E=-9.252839D-01 - MO Center= 9.4D-02, 4.7D-05, -1.8D-06, r^2= 4.1D+00 + 13 1.330510 1 Zn px 10 -0.946662 1 Zn px + 16 0.067151 1 Zn px 7 -0.062708 1 Zn px + + Vector 18 Occ=0.000000D+00 E=-9.815058D+00 + MO Center= 7.9D-12, 8.3D-11, -6.5D-10, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.426290 2 O s 47 0.403784 3 O s - 34 0.301333 2 O s 48 0.285635 3 O s - 32 0.209323 2 O s 46 0.198289 3 O s - 4 0.122854 1 Zn s 89 0.098677 6 O s - 103 0.098637 7 O s 3 -0.072946 1 Zn s - - Vector 19 Occ=1.000000D+00 E=-9.158861D-01 - MO Center= -9.2D-02, 2.0D-06, -3.6D-06, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 -0.448423 3 O s 33 0.427580 2 O s - 48 -0.313774 3 O s 34 0.299050 2 O s - 46 -0.220076 3 O s 32 0.209832 2 O s - 12 0.078039 1 Zn px 9 -0.052327 1 Zn px - 49 -0.032526 3 O px 35 -0.030608 2 O px - - Vector 20 Occ=1.000000D+00 E=-8.828619D-01 - MO Center= -1.6D-03, 1.8D-02, -3.2D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.419546 6 O s 103 0.415509 7 O s - 90 0.312633 6 O s 104 0.309713 7 O s - 88 0.207520 6 O s 102 0.205530 7 O s - 47 -0.109032 3 O s 33 -0.107474 2 O s - 19 -0.094326 1 Zn d 2 48 -0.092448 3 O s - - Vector 21 Occ=1.000000D+00 E=-8.810931D-01 - MO Center= 3.3D-05, -1.8D-02, -2.0D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 -0.437844 7 O s 89 0.433971 6 O s - 104 -0.316785 7 O s 90 0.313899 6 O s - 102 -0.215949 7 O s 88 0.214033 6 O s - 13 0.070029 1 Zn py 10 -0.042419 1 Zn py - - Vector 22 Occ=1.000000D+00 E=-6.314217D-01 - MO Center= 6.4D-05, 1.8D-06, -8.2D-05, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.758582 1 Zn d 0 22 0.269211 1 Zn d 0 - 65 0.157097 4 O pz 79 -0.157043 5 O pz - 19 -0.124127 1 Zn d 2 68 0.095939 4 O pz - 82 -0.095909 5 O pz 61 -0.073417 4 O s - 75 -0.073414 5 O s 4 0.049514 1 Zn s - - Vector 23 Occ=1.000000D+00 E=-6.117012D-01 - MO Center= 2.4D-05, 8.9D-08, -2.3D-05, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.802699 1 Zn d 1 23 0.294051 1 Zn d 1 - 63 0.112787 4 O px 77 -0.112764 5 O px - 66 0.083797 4 O px 80 -0.083784 5 O px - 40 -0.041465 2 O pz 54 0.041445 3 O pz - 37 -0.034976 2 O pz 51 0.034972 3 O pz - - Vector 24 Occ=1.000000D+00 E=-6.107637D-01 - MO Center= 1.2D-06, 5.1D-07, 1.5D-06, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.824194 1 Zn d -1 21 0.297748 1 Zn d -1 - 64 -0.072977 4 O py 78 0.072979 5 O py - 67 -0.060417 4 O py 81 0.060418 5 O py - 96 0.033617 6 O pz 110 -0.033615 7 O pz - 93 0.028447 6 O pz 107 -0.028444 7 O pz - - Vector 25 Occ=1.000000D+00 E=-6.016108D-01 - MO Center= 4.0D-05, 1.1D-06, -2.9D-08, r^2= 3.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.837010 1 Zn d -2 20 0.304883 1 Zn d -2 - 39 0.033869 2 O py 53 -0.033808 3 O py - 94 0.025992 6 O px 108 -0.025991 7 O px - - Vector 26 Occ=1.000000D+00 E=-5.933285D-01 - MO Center= 3.3D-04, 9.8D-07, -5.8D-06, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.784814 1 Zn d 2 24 0.283509 1 Zn d 2 - 17 0.115198 1 Zn d 0 35 -0.088843 2 O px - 49 0.088508 3 O px 33 -0.073316 2 O s - 47 -0.073334 3 O s 89 0.066915 6 O s - 103 0.066916 7 O s 38 -0.061019 2 O px - - Vector 27 Occ=1.000000D+00 E=-5.135363D-01 - MO Center= 5.9D-04, 2.4D-07, -3.5D-03, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.489139 4 O px 77 0.488235 5 O px - 66 0.298354 4 O px 80 0.297804 5 O px - 12 0.082562 1 Zn px 35 -0.054177 2 O px - 49 -0.053411 3 O px 34 -0.042200 2 O s - 48 0.041905 3 O s 33 -0.040005 2 O s - - Vector 28 Occ=1.000000D+00 E=-5.044373D-01 - MO Center= -1.6D-05, 2.2D-07, 3.5D-03, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.481477 4 O px 77 -0.482392 5 O px - 66 0.296488 4 O px 80 -0.297053 5 O px - 18 -0.251783 1 Zn d 1 23 -0.075660 1 Zn d 1 - - Vector 29 Occ=1.000000D+00 E=-5.005469D-01 - MO Center= 1.4D-03, -3.2D-05, -6.4D-03, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.467890 1 Zn s 65 0.353909 4 O pz - 79 -0.351952 5 O pz 17 -0.252169 1 Zn d 0 - 3 -0.213227 1 Zn s 68 0.202506 4 O pz - 82 -0.201333 5 O pz 35 -0.153681 2 O px - 49 0.152884 3 O px 5 -0.115982 1 Zn s - - Vector 30 Occ=1.000000D+00 E=-4.929657D-01 - MO Center= 7.7D-06, 6.7D-06, 6.3D-03, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.462288 4 O pz 79 0.463750 5 O pz - 68 0.278347 4 O pz 82 0.279188 5 O pz - 14 -0.167805 1 Zn pz 11 0.096500 1 Zn pz - 62 -0.068103 4 O s 76 0.068364 5 O s - 61 -0.049768 4 O s 75 0.049979 5 O s - - Vector 31 Occ=1.000000D+00 E=-4.663891D-01 - MO Center= 1.3D-05, 4.0D-05, 1.1D-03, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.481502 4 O py 78 0.481767 5 O py - 67 0.305837 4 O py 81 0.306008 5 O py - 13 0.095770 1 Zn py 92 -0.040182 6 O py - 106 -0.040139 7 O py 90 -0.039604 6 O s - 104 0.039572 7 O s 10 -0.037448 1 Zn py - - Vector 32 Occ=1.000000D+00 E=-4.595032D-01 - MO Center= 1.9D-06, 1.1D-05, -1.0D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.478877 4 O py 78 -0.478618 5 O py - 67 0.310031 4 O py 81 -0.309867 5 O py - 16 0.189951 1 Zn d -1 21 0.049584 1 Zn d -1 - 93 -0.043988 6 O pz 107 0.043950 7 O pz - 96 -0.042424 6 O pz 110 0.042399 7 O pz - - Vector 33 Occ=1.000000D+00 E=-3.918911D-01 - MO Center= 3.6D-02, 2.1D-06, -3.3D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.437805 2 O px 49 0.429117 3 O px - 38 0.290885 2 O px 52 0.284944 3 O px - 12 -0.220444 1 Zn px 9 0.106787 1 Zn px - 63 0.095971 4 O px 77 0.095936 5 O px - 34 0.093755 2 O s 48 -0.093058 3 O s - - Vector 34 Occ=1.000000D+00 E=-3.734098D-01 - MO Center= -3.7D-02, -3.6D-05, -2.4D-05, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.348661 3 O px 35 -0.337938 2 O px - 4 0.313093 1 Zn s 17 0.279973 1 Zn d 0 - 65 -0.271155 4 O pz 79 0.271127 5 O pz - 52 0.237383 3 O px 38 -0.230234 2 O px - 68 -0.190821 4 O pz 82 0.190793 5 O pz - - Vector 35 Occ=1.000000D+00 E=-3.420004D-01 - MO Center= -9.2D-06, 6.6D-03, 7.2D-05, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 0.456559 6 O pz 107 0.455042 7 O pz - 96 0.334017 6 O pz 110 0.332899 7 O pz - 14 0.091482 1 Zn pz 65 0.081384 4 O pz - 79 0.081507 5 O pz 68 0.066125 4 O pz - 82 0.066215 5 O pz 37 0.050175 2 O pz - - Vector 36 Occ=1.000000D+00 E=-3.370451D-01 - MO Center= 2.3D-06, -6.6D-03, -6.5D-05, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 93 0.462023 6 O pz 107 -0.463514 7 O pz - 96 0.341254 6 O pz 110 -0.342345 7 O pz - 64 0.086435 4 O py 78 -0.086217 5 O py - 16 -0.078305 1 Zn d -1 67 0.035591 4 O py - 81 -0.035433 5 O py - - Vector 37 Occ=1.000000D+00 E=-3.104415D-01 - MO Center= 1.8D-03, -6.0D-04, 4.5D-05, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 92 0.381554 6 O py 106 0.381703 7 O py - 13 -0.296640 1 Zn py 95 0.265180 6 O py - 109 0.265287 7 O py 36 -0.123946 2 O py - 50 -0.122733 3 O py 10 0.115511 1 Zn py - 90 0.101646 6 O s 104 -0.101655 7 O s - - Vector 38 Occ=1.000000D+00 E=-2.938820D-01 - MO Center= -1.3D-02, -1.9D-05, 1.0D-04, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.442192 3 O pz 37 0.439173 2 O pz - 54 0.349373 3 O pz 40 0.347109 2 O pz - 14 0.103407 1 Zn pz 93 -0.073234 6 O pz - 107 -0.073264 7 O pz 65 0.067159 4 O pz - 79 0.067368 5 O pz 68 0.058080 4 O pz - - Vector 39 Occ=0.000000D+00 E=-2.555808D-01 - MO Center= 1.3D-02, 2.6D-07, 6.9D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.448809 2 O pz 51 -0.446014 3 O pz - 40 0.361197 2 O pz 54 -0.358824 3 O pz - 18 0.110087 1 Zn d 1 63 0.071935 4 O px - 77 -0.071977 5 O px - - Vector 40 Occ=0.000000D+00 E=-2.303430D-01 - MO Center= -1.3D-03, 5.9D-04, -2.2D-05, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 92 0.386098 6 O py 106 -0.385965 7 O py - 95 0.298706 6 O py 109 -0.298606 7 O py - 19 -0.259113 1 Zn d 2 4 -0.231095 1 Zn s - 35 -0.209335 2 O px 49 0.210064 3 O px - 38 -0.164380 2 O px 52 0.164851 3 O px - - Vector 41 Occ=0.000000D+00 E=-1.954526D-01 - MO Center= 5.5D-02, 2.2D-04, -1.3D-07, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.381058 2 O py 50 -0.367381 3 O py - 39 0.348531 2 O py 53 -0.336826 3 O py - 94 0.176032 6 O px 108 -0.175942 7 O px - 91 0.167425 6 O px 105 -0.167322 7 O px - 15 -0.138210 1 Zn d -2 - - Vector 42 Occ=0.000000D+00 E=-1.785758D-01 - MO Center= -5.1D-02, 2.2D-05, -2.1D-06, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.414590 3 O py 36 0.403394 2 O py - 53 0.358462 3 O py 39 0.347780 2 O py - 92 0.170125 6 O py 106 0.170115 7 O py - 95 0.141631 6 O py 109 0.141622 7 O py - 13 0.046025 1 Zn py - - Vector 43 Occ=0.000000D+00 E=-1.478630D-01 - MO Center= -1.5D-04, 3.1D-03, -1.1D-06, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 91 0.420650 6 O px 105 0.419984 7 O px - 94 0.373520 6 O px 108 0.372955 7 O px - 12 0.131591 1 Zn px 35 0.076620 2 O px - 49 0.076902 3 O px 38 0.075119 2 O px - 52 0.075359 3 O px 33 -0.036478 2 O s - - Vector 44 Occ=0.000000D+00 E=-1.328092D-01 - MO Center= -5.7D-03, -3.3D-03, -1.2D-07, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 91 0.392694 6 O px 105 -0.393439 7 O px - 94 0.342911 6 O px 108 -0.343581 7 O px - 50 0.218443 3 O py 36 -0.215689 2 O py - 53 0.163472 3 O py 39 -0.160988 2 O py - 15 -0.026932 1 Zn d -2 - - Vector 45 Occ=0.000000D+00 E= 4.817137D-02 - MO Center= 5.0D-04, 2.4D-05, -3.3D-05, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.456223 1 Zn s 34 -0.307774 2 O s - 48 -0.307624 3 O s 90 -0.298112 6 O s - 104 -0.298113 7 O s 62 -0.271410 4 O s - 76 -0.271407 5 O s 3 -0.252682 1 Zn s - 95 0.152533 6 O py 109 -0.152519 7 O py - - Vector 46 Occ=0.000000D+00 E= 1.261035D-01 - MO Center= 3.3D-04, 1.9D-05, -1.5D-05, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 2.246898 1 Zn s 5 -1.641285 1 Zn s - 3 -0.501904 1 Zn s 38 0.195325 2 O px - 52 -0.195103 3 O px 95 0.195960 6 O py - 109 -0.195945 7 O py 35 0.189416 2 O px - 49 -0.189253 3 O px 92 0.188504 6 O py - - Vector 47 Occ=0.000000D+00 E= 2.449990D-01 - MO Center= 1.3D-04, 9.2D-07, 3.2D-05, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.535064 1 Zn pz 68 0.343955 4 O pz - 82 0.343979 5 O pz 62 0.311784 4 O s - 76 -0.311798 5 O s 11 -0.308216 1 Zn pz - 61 0.251527 4 O s 75 -0.251525 5 O s - 65 0.199512 4 O pz 79 0.199529 5 O pz - - Vector 48 Occ=0.000000D+00 E= 2.508938D-01 - MO Center= 5.0D-05, -1.9D-05, -8.9D-06, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.446756 1 Zn py 95 0.366033 6 O py - 109 0.366037 7 O py 10 -0.301631 1 Zn py - 90 -0.286808 6 O s 104 0.286826 7 O s - 92 0.229731 6 O py 106 0.229736 7 O py - 89 -0.207200 6 O s 103 0.207196 7 O s - - Vector 49 Occ=0.000000D+00 E= 2.656815D-01 - MO Center= -9.1D-04, 3.2D-06, -1.2D-05, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.554432 1 Zn px 38 0.381306 2 O px - 52 0.381798 3 O px 34 -0.360943 2 O s - 48 0.361455 3 O s 9 -0.304091 1 Zn px - 33 -0.234187 2 O s 47 0.234123 3 O s - 35 0.217416 2 O px 49 0.217728 3 O px - - Vector 50 Occ=0.000000D+00 E= 6.936202D-01 - MO Center= 6.3D-04, -5.6D-10, -6.1D-05, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 -0.531837 4 O px 80 0.531792 5 O px - 63 0.499477 4 O px 77 -0.499450 5 O px - 37 -0.394246 2 O pz 51 0.393816 3 O pz - 40 0.333609 2 O pz 54 -0.333117 3 O pz - 18 0.205698 1 Zn d 1 23 -0.177136 1 Zn d 1 - - Vector 51 Occ=0.000000D+00 E= 7.162855D-01 - MO Center= 8.9D-08, 7.1D-05, 2.5D-05, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -0.514508 4 O py 81 0.514516 5 O py - 64 0.493159 4 O py 78 -0.493167 5 O py - 93 -0.396282 6 O pz 107 0.396255 7 O pz - 96 0.364581 6 O pz 110 -0.364546 7 O pz - 16 -0.212588 1 Zn d -1 21 0.196982 1 Zn d -1 - - Vector 52 Occ=0.000000D+00 E= 7.941108D-01 - MO Center= 2.5D-03, 9.8D-05, 5.5D-08, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.490877 2 O py 50 -0.489634 3 O py - 91 0.447321 6 O px 105 -0.447269 7 O px - 39 -0.438529 2 O py 53 0.436926 3 O py - 94 -0.386046 6 O px 108 0.385980 7 O px - 20 -0.234626 1 Zn d -2 15 0.229529 1 Zn d -2 - - Vector 53 Occ=0.000000D+00 E= 7.954386D-01 - MO Center= -3.5D-05, -1.9D-05, -8.2D-03, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.911935 4 O s 76 -0.908497 5 O s - 61 -0.822558 4 O s 75 0.819184 5 O s - 65 0.466023 4 O pz 79 0.464862 5 O pz - 68 -0.450996 4 O pz 82 -0.449554 5 O pz - 14 0.255981 1 Zn pz 60 -0.153994 4 O s - - Vector 54 Occ=0.000000D+00 E= 8.000668D-01 - MO Center= 2.7D-03, 8.0D-05, 8.1D-03, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 -0.882562 4 O s 76 -0.886137 5 O s - 61 0.865946 4 O s 75 0.869168 5 O s - 33 -0.378140 2 O s 47 -0.375916 3 O s - 68 0.351600 4 O pz 82 -0.353346 5 O pz - 34 0.342588 2 O s 48 0.340222 3 O s - - Vector 55 Occ=0.000000D+00 E= 8.572589D-01 - MO Center= 6.9D-01, 6.7D-05, -1.7D-05, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.965049 2 O s 33 -0.793648 2 O s - 12 -0.580076 1 Zn px 66 0.568286 4 O px - 80 0.568261 5 O px 48 -0.539766 3 O s - 63 -0.428365 4 O px 77 -0.428351 5 O px - 35 -0.389336 2 O px 47 0.358203 3 O s - - Vector 56 Occ=0.000000D+00 E= 8.576463D-01 - MO Center= -6.7D-01, 6.4D-04, 3.0D-05, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.901026 3 O s 47 0.859793 3 O s - 89 -0.705482 6 O s 103 -0.705115 7 O s - 90 0.679317 6 O s 104 0.678912 7 O s - 33 0.501681 2 O s 34 -0.428168 2 O s - 49 -0.312484 3 O px 52 0.311112 3 O px - - Vector 57 Occ=0.000000D+00 E= 8.702522D-01 - MO Center= -2.2D-02, -1.3D-05, 5.9D-05, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 -0.566203 3 O s 66 0.561290 4 O px - 80 0.561323 5 O px 33 0.552839 2 O s - 48 0.466653 3 O s 34 -0.453706 2 O s - 52 -0.452147 3 O px 38 -0.447980 2 O px - 63 -0.445709 4 O px 77 -0.445742 5 O px - - Vector 58 Occ=0.000000D+00 E= 8.850382D-01 - MO Center= 6.3D-05, -3.7D-04, -6.3D-05, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 90 0.859125 6 O s 104 -0.859336 7 O s - 89 -0.717532 6 O s 103 0.717759 7 O s - 13 -0.546292 1 Zn py 67 0.523627 4 O py - 81 0.523582 5 O py 64 -0.398634 4 O py - 78 -0.398596 5 O py 92 -0.348919 6 O py - - Vector 59 Occ=0.000000D+00 E= 8.980619D-01 - MO Center= -2.9D-04, -2.9D-04, 7.4D-05, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.617669 4 O py 81 0.617703 5 O py - 89 0.525230 6 O s 103 -0.525423 7 O s - 64 -0.501481 4 O py 78 -0.501509 5 O py - 90 -0.453560 6 O s 104 0.453737 7 O s - 95 -0.350688 6 O py 109 -0.350716 7 O py - - Vector 60 Occ=0.000000D+00 E= 9.492903D-01 - MO Center= 1.6D-03, 1.0D-04, -6.0D-05, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 -0.539622 6 O pz 110 -0.539565 7 O pz - 40 0.528878 2 O pz 54 0.527894 3 O pz - 93 0.483101 6 O pz 107 0.483057 7 O pz - 37 -0.475400 2 O pz 51 -0.474558 3 O pz - 14 -0.070387 1 Zn pz 62 -0.047093 4 O s - - Vector 61 Occ=0.000000D+00 E= 9.846249D-01 - MO Center= 3.1D-03, 1.8D-04, 5.0D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.921803 1 Zn pz 40 -0.613714 2 O pz - 54 -0.611970 3 O pz 96 -0.590696 6 O pz - 110 -0.590594 7 O pz 37 0.475455 2 O pz - 51 0.473960 3 O pz 93 0.457673 6 O pz - 107 0.457590 7 O pz 62 0.326092 4 O s - - Vector 62 Occ=0.000000D+00 E= 9.936769D-01 - MO Center= 2.0D-03, -1.5D-06, 5.3D-06, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.790779 2 O py 53 0.789764 3 O py - 36 -0.674246 2 O py 50 -0.673713 3 O py - 13 -0.666033 1 Zn py 95 -0.235070 6 O py - 109 -0.235057 7 O py 90 0.170451 6 O s - 104 -0.170452 7 O s 67 0.160551 4 O py - - Vector 63 Occ=0.000000D+00 E= 1.015450D+00 - MO Center= -1.2D-04, 2.5D-04, -3.8D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 0.778716 6 O px 108 0.778614 7 O px - 91 -0.682876 6 O px 105 -0.682800 7 O px - 12 -0.662692 1 Zn px 34 0.213873 2 O s - 48 -0.213960 3 O s 38 -0.211306 2 O px - 52 -0.210897 3 O px 66 0.148668 4 O px - - Vector 64 Occ=0.000000D+00 E= 1.017214D+00 - MO Center= -1.5D-03, -4.9D-05, 5.4D-05, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.261791 1 Zn s 5 -0.774784 1 Zn s - 68 -0.710746 4 O pz 82 0.710785 5 O pz - 65 0.491231 4 O pz 79 -0.491260 5 O pz - 89 -0.465155 6 O s 103 -0.465205 7 O s - 90 0.447961 6 O s 104 0.448010 7 O s - - Vector 65 Occ=0.000000D+00 E= 1.043864D+00 - MO Center= 2.2D-07, -3.3D-04, -4.3D-05, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.630688 6 O pz 110 -0.630845 7 O pz - 67 0.535905 4 O py 81 -0.535899 5 O py - 93 -0.527931 6 O pz 107 0.528061 7 O pz - 64 -0.413571 4 O py 78 0.413563 5 O py - 21 0.043088 1 Zn d -1 16 -0.026009 1 Zn d -1 - - Vector 66 Occ=0.000000D+00 E= 1.045446D+00 - MO Center= -5.1D-03, 2.4D-08, 3.2D-05, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.632632 2 O pz 54 -0.635387 3 O pz - 66 0.542046 4 O px 80 -0.542084 5 O px - 37 -0.538979 2 O pz 51 0.541146 3 O pz - 63 -0.404259 4 O px 77 0.404285 5 O px - 23 -0.078680 1 Zn d 1 18 0.059426 1 Zn d 1 - - Vector 67 Occ=0.000000D+00 E= 1.050125D+00 - MO Center= -4.4D-04, -6.3D-05, -1.3D-05, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.644567 6 O py 109 -0.644572 7 O py - 4 0.606531 1 Zn s 92 -0.562457 6 O py - 106 0.562470 7 O py 5 -0.524866 1 Zn s - 62 0.407071 4 O s 76 0.406965 5 O s - 61 -0.387540 4 O s 75 -0.387504 5 O s - - Vector 68 Occ=0.000000D+00 E= 1.077244D+00 - MO Center= 4.3D-04, 6.6D-06, 2.3D-06, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.569413 2 O px 52 -0.568391 3 O px - 35 -0.501804 2 O px 49 0.501722 3 O px - 33 0.357396 2 O s 47 0.355691 3 O s - 34 -0.335762 2 O s 48 -0.333155 3 O s - 62 0.307181 4 O s 76 0.307097 5 O s - - Vector 69 Occ=0.000000D+00 E= 1.111609D+00 - MO Center= -4.0D-03, -3.3D-04, 3.6D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 -0.594917 6 O px 108 0.595081 7 O px - 39 0.548488 2 O py 53 -0.550877 3 O py - 91 0.518288 6 O px 105 -0.518434 7 O px - 36 -0.466105 2 O py 50 0.468187 3 O py - - Vector 70 Occ=0.000000D+00 E= 1.300330D+00 - MO Center= 5.0D-06, 6.3D-06, -1.3D-05, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.715751 1 Zn pz 62 1.608850 4 O s - 76 -1.608755 5 O s 68 1.136886 4 O pz - 82 1.136878 5 O pz 61 -0.988476 4 O s - 75 0.988425 5 O s 65 -0.480561 4 O pz - 79 -0.480581 5 O pz 60 -0.151474 4 O s - - Vector 71 Occ=0.000000D+00 E= 1.337503D+00 - MO Center= 1.0D-04, 1.3D-04, -1.4D-05, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.392591 1 Zn py 90 -1.345490 6 O s - 104 1.345247 7 O s 95 1.041446 6 O py - 109 1.041361 7 O py 89 0.908748 6 O s - 103 -0.908600 7 O s 92 -0.527847 6 O py - 106 -0.527821 7 O py 88 0.145719 6 O s - - Vector 72 Occ=0.000000D+00 E= 1.356542D+00 - MO Center= 9.1D-03, 2.4D-05, -1.2D-04, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.696161 1 Zn px 34 -1.618141 2 O s - 48 1.601380 3 O s 38 1.128428 2 O px - 52 1.122277 3 O px 33 1.008531 2 O s - 47 -0.998564 3 O s 35 -0.489036 2 O px - 49 -0.487361 3 O px 32 0.156450 2 O s - - Vector 73 Occ=0.000000D+00 E= 1.362730D+00 - MO Center= -3.2D-04, 3.8D-08, 1.2D-04, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.022493 1 Zn d 1 18 -0.615415 1 Zn d 1 - 40 0.261373 2 O pz 54 -0.261649 3 O pz - 66 -0.202445 4 O px 80 0.202476 5 O px - 37 -0.165168 2 O pz 51 0.165289 3 O pz - 63 0.113606 4 O px 77 -0.113577 5 O px - - Vector 74 Occ=0.000000D+00 E= 1.366938D+00 - MO Center= 2.5D-07, -1.3D-05, 1.9D-05, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.022748 1 Zn d -1 16 -0.616539 1 Zn d -1 - 67 0.236797 4 O py 81 -0.236800 5 O py - 96 -0.222343 6 O pz 110 0.222355 7 O pz - 93 0.147058 6 O pz 107 -0.147065 7 O pz - 64 -0.137783 4 O py 78 0.137776 5 O py - - Vector 75 Occ=0.000000D+00 E= 1.374097D+00 - MO Center= -9.5D-03, -1.4D-04, 6.0D-05, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.710737 1 Zn s 48 -1.331291 3 O s - 34 -1.310977 2 O s 62 -1.314865 4 O s - 76 -1.314991 5 O s 90 -1.209207 6 O s - 104 -1.209477 7 O s 5 0.990553 1 Zn s - 47 0.804359 3 O s 33 0.791639 2 O s - - Vector 76 Occ=0.000000D+00 E= 1.375093D+00 - MO Center= -4.9D-04, -4.2D-05, 4.7D-08, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.017334 1 Zn d -2 15 -0.613089 1 Zn d -2 - 39 -0.265281 2 O py 53 0.265658 3 O py - 94 -0.217881 6 O px 108 0.217905 7 O px - 36 0.169868 2 O py 50 -0.170079 3 O py - 91 0.151058 6 O px 105 -0.151065 7 O px - - Vector 77 Occ=0.000000D+00 E= 1.578719D+00 - MO Center= -5.3D-04, -2.7D-06, 7.9D-06, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.014836 1 Zn d 0 34 0.529740 2 O s - 48 0.531138 3 O s 17 -0.479492 1 Zn d 0 - 38 -0.411848 2 O px 52 0.412807 3 O px - 62 -0.412065 4 O s 76 -0.412105 5 O s - 68 -0.398240 4 O pz 82 0.398270 5 O pz - - Vector 78 Occ=0.000000D+00 E= 1.636393D+00 - MO Center= -2.0D-04, -2.6D-05, 1.0D-06, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.014859 1 Zn d 2 90 0.583322 6 O s - 104 0.583364 7 O s 95 -0.507982 6 O py - 109 0.508013 7 O py 19 -0.487191 1 Zn d 2 - 89 -0.441840 6 O s 103 -0.441867 7 O s - 22 0.327209 1 Zn d 0 34 -0.300614 2 O s - - Vector 79 Occ=0.000000D+00 E= 2.463237D+00 - MO Center= 1.0D-04, -7.0D-06, -8.6D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.681203 4 O d 2 87 -0.680895 5 O d 2 - 71 -0.165283 4 O d 0 85 0.165242 5 O d 0 - 14 -0.113867 1 Zn pz 62 -0.080363 4 O s - 76 0.080321 5 O s 44 -0.078041 2 O d 1 - 58 0.077715 3 O d 1 68 -0.057911 4 O pz - - Vector 80 Occ=0.000000D+00 E= 2.465725D+00 - MO Center= -1.6D-06, -2.2D-06, 2.9D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.706592 4 O d -2 83 -0.707621 5 O d -2 - - Vector 81 Occ=0.000000D+00 E= 2.466202D+00 - MO Center= 8.2D-06, -6.1D-06, -2.9D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.707241 4 O d -2 83 0.706212 5 O d -2 - - Vector 82 Occ=0.000000D+00 E= 2.467726D+00 - MO Center= -1.2D-05, 2.7D-06, 9.2D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.705708 4 O d 2 87 0.706034 5 O d 2 - 4 0.064105 1 Zn s 34 -0.040660 2 O s - 48 -0.040800 3 O s 22 0.039031 1 Zn d 0 - 62 -0.034461 4 O s 76 -0.034454 5 O s - 71 -0.031224 4 O d 0 85 -0.031209 5 O d 0 - - Vector 83 Occ=0.000000D+00 E= 2.476370D+00 - MO Center= 1.8D-04, 1.1D-05, -8.3D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.663313 4 O d 1 86 -0.660151 5 O d 1 - 45 0.190825 2 O d 2 59 -0.190610 3 O d 2 - 12 0.178962 1 Zn px 43 -0.135650 2 O d 0 - 57 0.135553 3 O d 0 34 -0.097580 2 O s - 48 0.097802 3 O s 97 -0.087474 6 O d -2 - - Vector 84 Occ=0.000000D+00 E= 2.483062D+00 - MO Center= 9.4D-04, 2.0D-06, 8.2D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.674822 4 O d 1 86 0.677894 5 O d 1 - 44 -0.198152 2 O d 1 58 -0.196978 3 O d 1 - 23 0.141015 1 Zn d 1 18 -0.071398 1 Zn d 1 - 66 -0.038322 4 O px 80 0.038449 5 O px - 63 0.025351 4 O px 77 -0.025416 5 O px - - Vector 85 Occ=0.000000D+00 E= 2.509009D+00 - MO Center= 7.4D-04, 4.8D-06, -2.1D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.661181 4 O d -1 84 -0.660360 5 O d -1 - 41 0.181592 2 O d -2 55 -0.180577 3 O d -2 - 13 -0.143073 1 Zn py 101 0.138889 6 O d 2 - 115 -0.138877 7 O d 2 99 0.107504 6 O d 0 - 113 -0.107504 7 O d 0 90 0.078553 6 O s - - Vector 86 Occ=0.000000D+00 E= 2.523304D+00 - MO Center= 1.9D-05, 1.1D-05, 2.1D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.681392 4 O d -1 84 0.682180 5 O d -1 - 98 -0.174020 6 O d -1 112 -0.174004 7 O d -1 - 21 0.161422 1 Zn d -1 16 -0.080802 1 Zn d -1 - 67 0.038459 4 O py 81 -0.038485 5 O py - 42 0.028781 2 O d -1 56 0.028611 3 O d -1 - - Vector 87 Occ=0.000000D+00 E= 2.527797D+00 - MO Center= 2.0D-03, 5.2D-05, -1.6D-04, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.545513 4 O d 0 85 -0.545468 5 O d 0 - 44 0.362529 2 O d 1 58 -0.361107 3 O d 1 - 14 0.236795 1 Zn pz 98 -0.190508 6 O d -1 - 112 0.190446 7 O d -1 73 0.188010 4 O d 2 - 87 -0.187906 5 O d 2 62 0.186435 4 O s - - Vector 88 Occ=0.000000D+00 E= 2.593708D+00 - MO Center= 1.3D-02, 5.5D-04, -3.9D-06, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.530530 6 O d -1 112 -0.530283 7 O d -1 - 44 0.457631 2 O d 1 58 -0.450611 3 O d 1 - 71 -0.111449 4 O d 0 85 0.111440 5 O d 0 - 14 -0.107786 1 Zn pz 62 -0.072224 4 O s - 76 0.072220 5 O s 68 -0.048498 4 O pz - - Vector 89 Occ=0.000000D+00 E= 2.593865D+00 - MO Center= 4.3D-02, 5.5D-05, 5.7D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.591178 2 O d -2 55 -0.572649 3 O d -2 - 99 -0.293352 6 O d 0 113 0.293327 7 O d 0 - 101 -0.268613 6 O d 2 115 0.268588 7 O d 2 - 70 -0.055520 4 O d -1 84 0.055545 5 O d -1 - 13 0.047692 1 Zn py - - Vector 90 Occ=0.000000D+00 E= 2.609724D+00 - MO Center= -3.9D-02, 2.1D-03, -4.1D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.624727 3 O d -2 41 0.608650 2 O d -2 - 97 -0.344151 6 O d -2 111 -0.342708 7 O d -2 - 20 0.104097 1 Zn d -2 15 -0.051255 1 Zn d -2 - 53 0.033881 3 O py 39 -0.033631 2 O py - - Vector 91 Occ=0.000000D+00 E= 2.612644D+00 - MO Center= 5.5D-02, -1.7D-03, 1.4D-05, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.558435 2 O d 0 57 -0.531069 3 O d 0 - 97 -0.437552 6 O d -2 111 0.438450 7 O d -2 - 12 0.155203 1 Zn px 34 -0.119191 2 O s - 48 0.117899 3 O s 38 0.083632 2 O px - 52 0.082610 3 O px 59 0.081815 3 O d 2 - - Vector 92 Occ=0.000000D+00 E= 2.614060D+00 - MO Center= 1.8D+00, -3.9D-05, 1.2D-06, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.970355 2 O d -1 56 0.176985 3 O d -1 - 98 0.116157 6 O d -1 112 0.116240 7 O d -1 - - Vector 93 Occ=0.000000D+00 E= 2.614622D+00 - MO Center= -1.8D+00, -2.0D-05, 2.9D-06, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 56 0.973716 3 O d -1 42 -0.196985 2 O d -1 - 98 0.080670 6 O d -1 112 0.080725 7 O d -1 - - Vector 94 Occ=0.000000D+00 E= 2.620577D+00 - MO Center= 1.1D-01, -2.1D-09, -9.4D-07, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.627017 2 O d 0 57 0.613583 3 O d 0 - 45 0.363810 2 O d 2 59 0.308655 3 O d 2 - 4 0.034920 1 Zn s 62 -0.028132 4 O s - 76 -0.028141 5 O s 97 0.028070 6 O d -2 - 111 -0.028076 7 O d -2 48 -0.025849 3 O s - - Vector 95 Occ=0.000000D+00 E= 2.623443D+00 - MO Center= -1.2D-02, 9.6D-04, -2.6D-05, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 0.628515 3 O d 1 44 0.623506 2 O d 1 - 100 0.269383 6 O d 1 114 0.268531 7 O d 1 - 23 0.209544 1 Zn d 1 72 0.172729 4 O d 1 - 86 0.172696 5 O d 1 18 -0.103980 1 Zn d 1 - 40 0.032684 2 O pz 54 -0.032583 3 O pz - - Vector 96 Occ=0.000000D+00 E= 2.625499D+00 - MO Center= -1.6D-01, 9.9D-05, 6.6D-05, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 -0.511812 3 O d 2 45 0.477228 2 O d 2 - 57 -0.389758 3 O d 0 97 0.354841 6 O d -2 - 111 -0.354773 7 O d -2 43 0.324556 2 O d 0 - 12 -0.061287 1 Zn px 34 0.057505 2 O s - 48 -0.054825 3 O s 38 -0.041015 2 O px - - Vector 97 Occ=0.000000D+00 E= 2.631351D+00 - MO Center= -1.8D-06, 2.6D-02, -2.0D-07, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 100 0.711484 6 O d 1 114 -0.702692 7 O d 1 - - Vector 98 Occ=0.000000D+00 E= 2.633011D+00 - MO Center= -1.4D-03, -2.7D-02, -2.1D-05, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 114 0.658782 7 O d 1 100 0.648925 6 O d 1 - 58 -0.254791 3 O d 1 44 -0.253415 2 O d 1 - 23 -0.100663 1 Zn d 1 72 -0.080463 4 O d 1 - 86 -0.080405 5 O d 1 18 0.050274 1 Zn d 1 - - Vector 99 Occ=0.000000D+00 E= 2.635885D+00 - MO Center= -1.9D-03, -4.6D-04, 9.4D-06, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.668682 6 O d -1 112 0.668845 7 O d -1 - 21 0.172858 1 Zn d -1 70 0.170439 4 O d -1 - 84 0.170454 5 O d -1 56 -0.140204 3 O d -1 - 42 -0.136747 2 O d -1 16 -0.086907 1 Zn d -1 - - Vector 100 Occ=0.000000D+00 E= 2.646511D+00 - MO Center= 1.4D-05, 2.2D-02, 1.1D-06, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.647448 6 O d 0 113 0.641225 7 O d 0 - 101 -0.289437 6 O d 2 115 -0.285557 7 O d 2 - 4 0.102873 1 Zn s 62 -0.039657 4 O s - 76 -0.039675 5 O s 90 -0.035917 6 O s - 104 -0.035437 7 O s 95 0.033561 6 O py - - Vector 101 Occ=0.000000D+00 E= 2.648749D+00 - MO Center= -6.5D-05, -2.2D-02, -9.9D-06, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 113 -0.593774 7 O d 0 99 0.586947 6 O d 0 - 115 0.366494 7 O d 2 101 -0.363507 6 O d 2 - 41 0.124114 2 O d -2 55 -0.124265 3 O d -2 - 13 0.085119 1 Zn py 70 -0.053761 4 O d -1 - 84 0.053715 5 O d -1 104 0.047602 7 O s - - Vector 102 Occ=0.000000D+00 E= 2.669680D+00 - MO Center= -2.6D-03, -4.3D-04, 3.5D-07, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.616092 6 O d -2 111 0.616256 7 O d -2 - 55 0.339377 3 O d -2 41 0.337408 2 O d -2 - 20 0.199246 1 Zn d -2 15 -0.099453 1 Zn d -2 - - Vector 103 Occ=0.000000D+00 E= 2.737901D+00 - MO Center= 6.8D-04, 9.2D-05, -1.2D-04, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.035507 1 Zn s 71 -0.460333 4 O d 0 - 85 -0.460266 5 O d 0 101 0.413216 6 O d 2 - 115 0.413186 7 O d 2 62 -0.361270 4 O s - 76 -0.361110 5 O s 68 -0.283700 4 O pz - 82 0.283595 5 O pz 45 -0.278664 2 O d 2 - - Vector 104 Occ=0.000000D+00 E= 2.792565D+00 - MO Center= -1.8D-03, -8.6D-05, 1.3D-04, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.973257 1 Zn pz 62 0.633710 4 O s - 76 -0.633774 5 O s 98 0.428824 6 O d -1 - 112 -0.428874 7 O d -1 68 0.423760 4 O pz - 82 0.423809 5 O pz 71 0.415448 4 O d 0 - 85 -0.415531 5 O d 0 44 -0.402516 2 O d 1 - - Vector 105 Occ=0.000000D+00 E= 2.813252D+00 - MO Center= -1.4D-03, 5.8D-05, 1.6D-05, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.798497 1 Zn py 101 0.531629 6 O d 2 - 115 -0.531618 7 O d 2 90 -0.501113 6 O s - 104 0.501115 7 O s 95 0.357973 6 O py - 109 0.357964 7 O py 41 0.342853 2 O d -2 - 55 -0.343943 3 O d -2 89 0.257597 6 O s - - Vector 106 Occ=0.000000D+00 E= 2.823116D+00 - MO Center= 9.6D-04, -1.1D-04, 2.2D-05, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.980228 1 Zn px 34 -0.652153 2 O s - 48 0.651940 3 O s 45 -0.469941 2 O d 2 - 59 0.469567 3 O d 2 38 0.435632 2 O px - 52 0.435345 3 O px 97 0.421882 6 O d -2 - 111 -0.421945 7 O d -2 33 0.314343 2 O s - - Vector 107 Occ=0.000000D+00 E= 2.904658D+00 - MO Center= -1.2D-04, -2.3D-04, 8.4D-05, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.548908 1 Zn d 0 101 -0.469362 6 O d 2 - 115 -0.469473 7 O d 2 71 -0.424401 4 O d 0 - 85 -0.424457 5 O d 0 24 0.391579 1 Zn d 2 - 62 -0.265254 4 O s 76 -0.265302 5 O s - 68 -0.236835 4 O pz 82 0.236869 5 O pz - - Vector 108 Occ=0.000000D+00 E= 2.983861D+00 - MO Center= -3.0D-03, -5.7D-06, 2.8D-05, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.558298 1 Zn d 2 45 -0.534969 2 O d 2 - 59 -0.536277 3 O d 2 22 -0.488907 1 Zn d 0 - 34 -0.366926 2 O s 48 -0.368252 3 O s - 38 0.326797 2 O px 52 -0.327688 3 O px - 43 0.284303 2 O d 0 57 0.284831 3 O d 0 - - Vector 109 Occ=0.000000D+00 E= 6.454522D+00 - MO Center= -8.3D-07, -9.2D-08, 6.1D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.888037 1 Zn f -1 25 -0.459910 1 Zn f -3 - - Vector 110 Occ=0.000000D+00 E= 6.456127D+00 - MO Center= -1.3D-06, -7.4D-08, 6.2D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.894099 1 Zn f 1 31 0.448010 1 Zn f 3 - 12 0.025349 1 Zn px - - Vector 111 Occ=0.000000D+00 E= 6.457249D+00 - MO Center= -1.2D-06, -8.5D-08, 2.6D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.000000 1 Zn f -2 - - Vector 112 Occ=0.000000D+00 E= 6.460329D+00 - MO Center= -1.5D-06, -8.5D-08, 1.6D-08, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.995574 1 Zn f 2 28 -0.094476 1 Zn f 0 - - Vector 113 Occ=0.000000D+00 E= 6.472676D+00 - MO Center= -4.9D-07, -7.0D-08, 1.3D-07, r^2= 2.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.996100 1 Zn f 0 14 0.154361 1 Zn pz - 62 0.119788 4 O s 76 -0.119789 5 O s - 30 0.094417 1 Zn f 2 68 0.088781 4 O pz - 82 0.088782 5 O pz 61 -0.060512 4 O s - 75 0.060512 5 O s 65 -0.025205 4 O pz - - Vector 114 Occ=0.000000D+00 E= 6.474769D+00 - MO Center= -1.0D-06, -2.3D-07, 1.9D-08, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.888238 1 Zn f -3 27 0.460134 1 Zn f -1 - 13 -0.092949 1 Zn py 90 0.075627 6 O s - 104 -0.075627 7 O s 95 -0.061512 6 O py - 109 -0.061512 7 O py 89 -0.043028 6 O s - 103 0.043028 7 O s - - Vector 115 Occ=0.000000D+00 E= 6.481241D+00 - MO Center= -3.0D-06, -8.7D-08, 1.9D-08, r^2= 2.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.894427 1 Zn f 3 29 -0.448399 1 Zn f 1 - 12 -0.153396 1 Zn px 34 0.119188 2 O s - 48 -0.119197 3 O s 38 -0.088235 2 O px - 52 -0.088242 3 O px 33 -0.060462 2 O s - 47 0.060468 3 O s 35 0.025098 2 O px - + 15 1.329445 1 Zn pz 12 -0.952732 1 Zn pz + 18 0.069109 1 Zn pz 9 -0.063780 1 Zn pz + + Vector 19 Occ=0.000000D+00 E=-9.789519D+00 + MO Center= 7.9D-12, -6.1D-10, 8.3D-11, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.329538 1 Zn py 11 -0.952625 1 Zn py + 17 0.072051 1 Zn py 8 -0.063689 1 Zn py + + Vector 20 Occ=0.000000D+00 E=-7.932308D+00 + MO Center= 7.2D-12, 1.4D-12, -4.4D-11, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.995262 1 Zn d 0 31 -0.490313 1 Zn d 2 + 24 -0.251526 1 Zn d 0 26 0.123182 1 Zn d 2 + 66 0.110262 4 O s 80 0.110262 5 O s + 38 -0.099636 2 O s 52 -0.099636 3 O s + 67 -0.096369 4 O s 81 -0.096369 5 O s + + Vector 21 Occ=0.000000D+00 E=-7.862866D+00 + MO Center= 4.7D-12, -8.6D-11, 3.0D-12, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.995424 1 Zn d 2 29 0.490465 1 Zn d 0 + 26 -0.252655 1 Zn d 2 24 -0.125148 1 Zn d 0 + 3 -0.121744 1 Zn s 4 0.107890 1 Zn s + 2 0.093335 1 Zn s 94 -0.081539 6 O s + 108 -0.081539 7 O s 38 0.077411 2 O s + + Vector 22 Occ=0.000000D+00 E=-7.670224D+00 + MO Center= 9.7D-13, 1.6D-14, -2.7D-11, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.097911 1 Zn d 1 25 -0.282991 1 Zn d 1 + 35 -0.099511 1 Zn d 1 + + Vector 23 Occ=0.000000D+00 E=-7.649759D+00 + MO Center= 3.2D-15, -4.2D-11, -4.4D-11, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.099862 1 Zn d -1 23 -0.284751 1 Zn d -1 + 33 -0.104551 1 Zn d -1 + + Vector 24 Occ=0.000000D+00 E=-7.645531D+00 + MO Center= 9.2D-13, -2.5D-11, 1.4D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.099676 1 Zn d -2 22 -0.283181 1 Zn d -2 + 32 -0.104424 1 Zn d -2 + + Vector 25 Occ=0.000000D+00 E=-7.063572D+00 + MO Center= 5.8D-10, 4.4D-10, 5.2D-09, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.159643 1 Zn s 4 -0.935986 1 Zn s + 2 -0.872593 1 Zn s 66 -0.307707 4 O s + 80 -0.307707 5 O s 38 -0.302644 2 O s + 52 -0.302644 3 O s 70 -0.251899 4 O pz + 84 0.251899 5 O pz 40 0.246930 2 O px + + Vector 26 Occ=0.000000D+00 E=-7.005795D+00 + MO Center= 4.2D-13, 7.2D-12, -3.6D-09, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.500317 4 O s 80 -0.500317 5 O s + 70 0.429082 4 O pz 84 0.429082 5 O pz + 18 -0.290988 1 Zn pz 15 0.251863 1 Zn pz + 65 0.184451 4 O s 79 -0.184451 5 O s + 12 -0.133216 1 Zn pz 76 0.108011 4 O d 0 + + Vector 27 Occ=0.000000D+00 E=-6.998468D+00 + MO Center= -3.5D-10, 5.8D-12, 5.9D-12, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.500816 2 O s 52 -0.500816 3 O s + 40 -0.428971 2 O px 54 -0.428971 3 O px + 16 0.292438 1 Zn px 13 -0.251458 1 Zn px + 37 0.184542 2 O s 51 -0.184542 3 O s + 10 0.132225 1 Zn px 50 0.093204 2 O d 2 + + Vector 28 Occ=0.000000D+00 E=-6.820862D+00 + MO Center= -2.2D-10, 8.9D-12, -1.5D-09, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.387074 1 Zn d 0 38 0.365861 2 O s + 52 0.365861 3 O s 66 -0.366343 4 O s + 80 -0.366343 5 O s 40 -0.322533 2 O px + 54 0.322533 3 O px 70 -0.323938 4 O pz + 84 0.323938 5 O pz 31 -0.220329 1 Zn d 2 + + Vector 29 Occ=0.000000D+00 E=-6.766584D+00 + MO Center= 3.4D-13, 5.2D-09, 5.7D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.504888 6 O s 108 -0.504888 7 O s + 97 -0.420884 6 O py 111 -0.420884 7 O py + 17 0.354972 1 Zn py 14 -0.262018 1 Zn py + 93 0.184207 6 O s 107 -0.184207 7 O s + 11 0.131919 1 Zn py 106 -0.085158 6 O d 2 + + Vector 30 Occ=0.000000D+00 E=-6.681175D+00 + MO Center= -8.5D-12, -5.6D-09, -4.1D-11, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.490561 1 Zn s 94 -0.461546 6 O s + 108 -0.461546 7 O s 4 -0.435112 1 Zn s + 97 0.391244 6 O py 111 -0.391244 7 O py + 2 -0.358541 1 Zn s 31 -0.294993 1 Zn d 2 + 93 -0.171211 6 O s 107 -0.171211 7 O s + + Vector 31 Occ=0.000000D+00 E=-6.322695D+00 + MO Center= 5.9D-11, 7.1D-10, 5.8D-10, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.062144 1 Zn s 4 -1.855690 1 Zn s + 2 -1.492755 1 Zn s 5 0.242672 1 Zn s + 1 -0.233773 1 Zn s 94 0.221215 6 O s + 108 0.221215 7 O s 97 -0.198730 6 O py + 111 0.198730 7 O py 38 0.174483 2 O s + + Vector 32 Occ=0.000000D+00 E=-5.882139D+00 + MO Center= 1.3D-10, -4.2D-10, 1.1D-09, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.244513 1 Zn py 14 -0.696305 1 Zn py + 69 0.329880 4 O py 83 0.329880 5 O py + 11 0.321120 1 Zn py 41 0.316653 2 O py + 55 0.316653 3 O py 95 -0.284652 6 O s + 109 0.284652 7 O s 100 0.175945 6 O py + + Vector 33 Occ=0.000000D+00 E=-5.850340D+00 + MO Center= -4.3D-11, 8.4D-11, 2.7D-09, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.317817 1 Zn px 13 -0.692830 1 Zn px + 68 0.452458 4 O px 82 0.452458 5 O px + 39 -0.336278 2 O s 53 0.336278 3 O s + 10 0.315198 1 Zn px 43 0.190630 2 O px + 57 0.190630 3 O px 40 0.130639 2 O px + + Vector 34 Occ=0.000000D+00 E=-5.848880D+00 + MO Center= 3.3D-10, 9.3D-11, -3.5D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.337429 1 Zn pz 15 -0.705250 1 Zn pz + 42 0.443083 2 O pz 56 0.443083 3 O pz + 67 0.339067 4 O s 81 -0.339067 5 O s + 12 0.322273 1 Zn pz 73 0.192121 4 O pz + 87 0.192121 5 O pz 70 0.132988 4 O pz + + Vector 35 Occ=0.000000D+00 E=-5.751425D+00 + MO Center= 4.4D-12, 1.8D-12, 8.3D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.646377 4 O px 82 -0.646377 5 O px + 42 0.248202 2 O pz 56 -0.248202 3 O pz + 77 -0.146384 4 O d 1 91 -0.146384 5 O d 1 + 49 0.059034 2 O d 1 63 0.059034 3 O d 1 + 30 -0.040547 1 Zn d 1 35 0.038973 1 Zn d 1 + + Vector 36 Occ=0.000000D+00 E=-5.751260D+00 + MO Center= 3.9D-13, -5.6D-13, 2.0D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.694453 4 O py 83 -0.694454 5 O py + 75 0.155882 4 O d -1 89 0.155882 5 O d -1 + 28 0.072128 1 Zn d -1 33 -0.066430 1 Zn d -1 + + Vector 37 Occ=0.000000D+00 E=-5.751121D+00 + MO Center= 8.2D-09, -1.0D-12, -2.0D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.486123 2 O py 55 0.486123 3 O py + 69 -0.486665 4 O py 83 -0.486664 5 O py + 46 -0.112443 2 O d -2 60 0.112443 3 O d -2 + 75 -0.112851 4 O d -1 89 0.112851 5 O d -1 + 17 0.032152 1 Zn py + + Vector 38 Occ=0.000000D+00 E=-5.746418D+00 + MO Center= -8.2D-09, -3.7D-13, 1.8D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.694511 2 O py 55 -0.694511 3 O py + 46 -0.155645 2 O d -2 60 -0.155645 3 O d -2 + 27 -0.071993 1 Zn d -2 32 0.066515 1 Zn d -2 + + Vector 39 Occ=0.000000D+00 E=-5.745024D+00 + MO Center= 2.3D-10, 1.8D-12, 3.0D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.648754 2 O pz 56 -0.648754 3 O pz + 68 -0.254181 4 O px 82 0.254181 5 O px + 49 0.144042 2 O d 1 63 0.144042 3 O d 1 + 30 0.091510 1 Zn d 1 35 -0.088506 1 Zn d 1 + 77 0.053613 4 O d 1 91 0.053613 5 O d 1 + + Vector 40 Occ=0.000000D+00 E=-5.676610D+00 + MO Center= -2.3D-11, 1.2D-09, -3.7D-09, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.003763 1 Zn px 13 -0.542535 1 Zn px + 68 -0.498655 4 O px 82 -0.498655 5 O px + 96 0.303007 6 O px 110 0.303007 7 O px + 10 0.247229 1 Zn px 39 -0.211637 2 O s + 53 0.211637 3 O s 43 0.120681 2 O px + + Vector 41 Occ=0.000000D+00 E=-5.675070D+00 + MO Center= -5.5D-10, 1.2D-09, -1.7D-10, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.978515 1 Zn pz 15 -0.530642 1 Zn pz + 42 -0.506433 2 O pz 56 -0.506433 3 O pz + 98 0.300942 6 O pz 112 0.300942 7 O pz + 12 0.242881 1 Zn pz 67 0.204185 4 O s + 81 -0.204185 5 O s 49 -0.117568 2 O d 1 + + Vector 42 Occ=0.000000D+00 E=-5.622610D+00 + MO Center= -1.7D-10, -2.9D-10, -1.1D-09, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.172472 1 Zn py 14 -0.676497 1 Zn py + 41 -0.376542 2 O py 55 -0.376542 3 O py + 69 -0.364191 4 O py 83 -0.364191 5 O py + 11 0.312531 1 Zn py 95 -0.184816 6 O s + 109 0.184816 7 O s 94 -0.165006 6 O s + + Vector 43 Occ=0.000000D+00 E=-5.582553D+00 + MO Center= 2.1D-13, 8.1D-09, -2.5D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.696976 6 O pz 112 -0.696976 7 O pz + 103 -0.144931 6 O d -1 117 -0.144931 7 O d -1 + 33 0.072548 1 Zn d -1 28 -0.051812 1 Zn d -1 + 101 -0.026020 6 O pz 115 0.026020 7 O pz + + Vector 44 Occ=0.000000D+00 E=-5.582472D+00 + MO Center= -6.2D-13, 8.1D-09, 1.6D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.696977 6 O px 110 -0.696977 7 O px + 102 -0.144922 6 O d -2 116 -0.144922 7 O d -2 + 32 0.072546 1 Zn d -2 27 -0.051875 1 Zn d -2 + 99 -0.026018 6 O px 113 0.026018 7 O px + + Vector 45 Occ=0.000000D+00 E=-5.540171D+00 + MO Center= -1.7D-11, -9.5D-09, -1.1D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.784649 1 Zn pz 98 -0.611994 6 O pz + 112 -0.611994 7 O pz 15 -0.441815 1 Zn pz + 12 0.203374 1 Zn pz 42 -0.160557 2 O pz + 56 -0.160557 3 O pz 103 0.130302 6 O d -1 + 117 -0.130302 7 O d -1 66 0.127570 4 O s + + Vector 46 Occ=0.000000D+00 E=-5.539740D+00 + MO Center= -1.4D-11, -9.4D-09, -1.1D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.791394 1 Zn px 96 -0.611592 6 O px + 110 -0.611592 7 O px 13 -0.444135 1 Zn px + 10 0.203539 1 Zn px 68 -0.158632 4 O px + 82 -0.158632 5 O px 102 0.130210 6 O d -2 + 116 -0.130210 7 O d -2 38 -0.127092 2 O s + + Vector 47 Occ=0.000000D+00 E=-4.942866D+00 + MO Center= -3.2D-13, -2.6D-12, 2.0D-06, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.585734 4 O s 80 -0.585735 5 O s + 70 -0.506382 4 O pz 84 -0.506382 5 O pz + 65 0.189304 4 O s 79 -0.189305 5 O s + 76 -0.166505 4 O d 0 90 0.166505 5 O d 0 + 67 -0.136984 4 O s 81 0.136984 5 O s + + Vector 48 Occ=0.000000D+00 E=-4.942608D+00 + MO Center= 9.6D-10, -2.2D-12, -1.9D-06, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.575980 4 O s 80 0.575979 5 O s + 70 -0.507617 4 O pz 84 0.507617 5 O pz + 67 -0.186394 4 O s 81 -0.186394 5 O s + 65 0.184887 4 O s 79 0.184887 5 O s + 34 0.161773 1 Zn d 0 76 -0.160468 4 O d 0 + + Vector 49 Occ=0.000000D+00 E=-4.939333D+00 + MO Center= 1.3D-07, -2.5D-12, -2.5D-12, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.585448 2 O s 52 -0.585448 3 O s + 40 0.506638 2 O px 54 0.506638 3 O px + 37 0.189233 2 O s 51 -0.189233 3 O s + 50 -0.144116 2 O d 2 64 0.144116 3 O d 2 + 39 -0.136660 2 O s 53 0.136660 3 O s + + Vector 50 Occ=0.000000D+00 E=-4.938858D+00 + MO Center= -1.4D-07, -2.0D-12, -3.2D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.578214 2 O s 52 0.578214 3 O s + 40 0.507798 2 O px 54 -0.507798 3 O px + 39 -0.198586 2 O s 53 -0.198586 3 O s + 37 0.185050 2 O s 51 0.185050 3 O s + 36 0.152634 1 Zn d 2 50 -0.138854 2 O d 2 + + Vector 51 Occ=0.000000D+00 E=-4.851984D+00 + MO Center= -1.1D-13, 2.8D-07, -2.2D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.589847 6 O s 108 0.589847 7 O s + 97 0.516224 6 O py 111 -0.516224 7 O py + 95 -0.190984 6 O s 109 -0.190984 7 O s + 93 0.188180 6 O s 107 0.188180 7 O s + 36 -0.146610 1 Zn d 2 106 0.130336 6 O d 2 + + Vector 52 Occ=0.000000D+00 E=-4.850217D+00 + MO Center= -3.0D-13, -2.8D-07, -2.4D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.574600 6 O s 108 -0.574600 7 O s + 97 0.516791 6 O py 111 0.516791 7 O py + 93 0.186845 6 O s 107 -0.186845 7 O s + 106 0.131391 6 O d 2 120 -0.131391 7 O d 2 + 95 -0.120323 6 O s 109 0.120323 7 O s + + Vector 53 Occ=0.000000D+00 E=-3.719207D+00 + MO Center= 2.2D-10, 3.4D-09, 2.3D-09, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.971055 6 O s 109 0.971055 7 O s + 94 -0.784744 6 O s 108 -0.784744 7 O s + 100 -0.591560 6 O py 114 0.591560 7 O py + 67 -0.568700 4 O s 81 -0.568700 5 O s + 31 0.540498 1 Zn d 2 39 -0.480012 2 O s + + Vector 54 Occ=0.000000D+00 E=-3.693897D+00 + MO Center= 5.7D-10, 6.7D-11, 2.6D-09, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.969421 2 O s 53 0.969421 3 O s + 67 -0.935399 4 O s 81 -0.935399 5 O s + 38 -0.739951 2 O s 52 -0.739951 3 O s + 66 0.711269 4 O s 80 0.711269 5 O s + 29 0.590199 1 Zn d 0 43 -0.557050 2 O px + + Vector 55 Occ=0.000000D+00 E=-3.671940D+00 + MO Center= 1.0D-11, 4.8D-11, -4.1D-09, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.762375 4 O s 81 -1.762375 5 O s + 18 1.741006 1 Zn pz 66 -1.050091 4 O s + 80 1.050091 5 O s 73 1.000709 4 O pz + 87 1.000709 5 O pz 70 -0.318765 4 O pz + 84 -0.318765 5 O pz 15 -0.305775 1 Zn pz + + Vector 56 Occ=0.000000D+00 E=-3.669018D+00 + MO Center= -6.6D-10, 5.1D-11, 5.9D-11, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.760871 2 O s 53 1.760871 3 O s + 16 1.737006 1 Zn px 38 1.049913 2 O s + 52 -1.049913 3 O s 43 0.999909 2 O px + 57 0.999909 3 O px 40 -0.318701 2 O px + 54 -0.318701 3 O px 13 -0.304166 1 Zn px + + Vector 57 Occ=0.000000D+00 E=-3.637231D+00 + MO Center= 6.8D-12, -3.0D-09, 5.1D-11, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -1.530050 6 O s 109 1.530050 7 O s + 17 1.411805 1 Zn py 94 0.985895 6 O s + 108 -0.985895 7 O s 100 0.899859 6 O py + 114 0.899859 7 O py 14 -0.327212 1 Zn py + 97 -0.323781 6 O py 111 -0.323781 7 O py + + Vector 58 Occ=0.000000D+00 E=-3.415281D+00 + MO Center= -1.2D-10, -3.1D-10, -6.8D-10, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.464232 1 Zn s 3 -1.579662 1 Zn s + 39 -1.074436 2 O s 53 -1.074436 3 O s + 67 -1.064217 4 O s 81 -1.064217 5 O s + 2 0.946548 1 Zn s 95 -0.925008 6 O s + 109 -0.925008 7 O s 38 0.655006 2 O s + + Vector 59 Occ=0.000000D+00 E=-3.258855D+00 + MO Center= 7.2D-13, 1.4D-10, 1.8D-10, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.097707 1 Zn d -1 28 -0.430399 1 Zn d -1 + 69 0.165291 4 O py 83 -0.165291 5 O py + 98 -0.153930 6 O pz 112 0.153930 7 O pz + 23 0.082032 1 Zn d -1 75 -0.081099 4 O d -1 + 89 -0.081099 5 O d -1 103 -0.072787 6 O d -1 + + Vector 60 Occ=0.000000D+00 E=-3.258109D+00 + MO Center= 2.7D-11, 1.5D-10, 5.3D-12, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.098531 1 Zn d -2 27 -0.430383 1 Zn d -2 + 41 -0.164657 2 O py 55 0.164657 3 O py + 96 -0.154217 6 O px 110 0.154217 7 O px + 22 0.081732 1 Zn d -2 46 -0.080441 2 O d -2 + 60 -0.080441 3 O d -2 102 -0.072983 6 O d -2 + + Vector 61 Occ=0.000000D+00 E=-3.226078D+00 + MO Center= 2.8D-11, 3.1D-12, 2.0D-10, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.047938 1 Zn d 1 30 -0.427246 1 Zn d 1 + 68 -0.173552 4 O px 82 0.173552 5 O px + 42 0.172540 2 O pz 56 -0.172540 3 O pz + 77 -0.088275 4 O d 1 91 -0.088275 5 O d 1 + 49 -0.087323 2 O d 1 63 -0.087323 3 O d 1 + + Vector 62 Occ=0.000000D+00 E=-2.784436D+00 + MO Center= 5.6D-11, -1.1D-11, 4.1D-10, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -0.510990 4 O py 86 -0.510990 5 O py + 44 0.508152 2 O py 58 0.508152 3 O py + 41 -0.312453 2 O py 55 -0.312453 3 O py + 69 0.313849 4 O py 83 0.313849 5 O py + 75 -0.249624 4 O d -1 89 0.249624 5 O d -1 + + Vector 63 Occ=0.000000D+00 E=-2.726690D+00 + MO Center= 2.8D-12, 4.0D-10, 6.1D-10, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.562352 4 O px 85 0.562352 5 O px + 99 -0.453565 6 O px 113 -0.453565 7 O px + 68 -0.333940 4 O px 82 -0.333940 5 O px + 96 0.281636 6 O px 110 0.281636 7 O px + 77 -0.272554 4 O d 1 91 0.272554 5 O d 1 + + Vector 64 Occ=0.000000D+00 E=-2.724698D+00 + MO Center= 8.2D-11, 4.0D-10, 2.1D-11, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.561324 2 O pz 59 0.561324 3 O pz + 101 -0.455032 6 O pz 115 -0.455032 7 O pz + 42 -0.333365 2 O pz 56 -0.333365 3 O pz + 98 0.282290 6 O pz 112 0.282290 7 O pz + 49 0.271536 2 O d 1 63 -0.271536 3 O d 1 + + Vector 65 Occ=0.000000D+00 E=-2.531739D+00 + MO Center= -7.2D-11, 3.1D-12, -4.8D-10, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.491949 4 O px 85 -0.491949 5 O px + 45 0.488931 2 O pz 59 -0.488931 3 O pz + 77 -0.323435 4 O d 1 91 -0.323435 5 O d 1 + 49 0.321039 2 O d 1 63 0.321039 3 O d 1 + 42 -0.310900 2 O pz 56 0.310900 3 O pz + + Vector 66 Occ=0.000000D+00 E=-2.506422D+00 + MO Center= 7.7D-13, -1.1D-10, -7.2D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.565234 4 O py 86 -0.565234 5 O py + 101 0.424212 6 O pz 115 -0.424212 7 O pz + 75 0.351377 4 O d -1 89 0.351377 5 O d -1 + 69 -0.335202 4 O py 83 0.335202 5 O py + 98 -0.281633 6 O pz 112 0.281633 7 O pz + + Vector 67 Occ=0.000000D+00 E=-2.504300D+00 + MO Center= -8.8D-12, -1.0D-10, 5.9D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.564292 2 O py 58 -0.564292 3 O py + 99 -0.426140 6 O px 113 0.426140 7 O px + 46 -0.349975 2 O d -2 60 -0.349975 3 O d -2 + 41 -0.334898 2 O py 55 0.334898 3 O py + 96 0.282191 6 O px 110 -0.282191 7 O px + + Vector 68 Occ=0.000000D+00 E=-2.479406D+00 + MO Center= 6.5D-11, 7.4D-11, 4.4D-10, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.078388 1 Zn d 2 95 1.739703 6 O s + 109 1.739703 7 O s 34 1.177906 1 Zn d 0 + 39 -0.857396 2 O s 53 -0.857396 3 O s + 67 -0.832441 4 O s 81 -0.832441 5 O s + 94 -0.509913 6 O s 108 -0.509913 7 O s + + Vector 69 Occ=0.000000D+00 E=-2.377453D+00 + MO Center= 1.9D-10, 3.2D-10, 9.8D-10, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.021746 1 Zn d 0 67 -1.494242 4 O s + 81 -1.494242 5 O s 39 1.475512 2 O s + 53 1.475512 3 O s 36 -1.136722 1 Zn d 2 + 66 0.416031 4 O s 80 0.416031 5 O s + 38 -0.411245 2 O s 52 -0.411245 3 O s + + Vector 70 Occ=0.000000D+00 E=-2.340154D+00 + MO Center= -5.6D-11, -4.8D-11, -3.7D-10, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.146974 1 Zn py 95 -0.812520 6 O s + 109 0.812520 7 O s 44 -0.513758 2 O py + 58 -0.513758 3 O py 72 -0.510259 4 O py + 86 -0.510259 5 O py 94 0.464308 6 O s + 108 -0.464308 7 O s 14 -0.383697 1 Zn py + + Vector 71 Occ=0.000000D+00 E=-2.322118D+00 + MO Center= -2.2D-11, -1.6D-10, -2.0D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.078786 1 Zn pz 67 0.805947 4 O s + 81 -0.805947 5 O s 101 -0.518857 6 O pz + 115 -0.518857 7 O pz 66 -0.443697 4 O s + 80 0.443697 5 O s 45 -0.430141 2 O pz + 59 -0.430141 3 O pz 15 -0.334262 1 Zn pz + + Vector 72 Occ=0.000000D+00 E=-2.321649D+00 + MO Center= -8.5D-11, -1.7D-10, -1.6D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.084772 1 Zn px 39 -0.808615 2 O s + 53 0.808615 3 O s 99 -0.521786 6 O px + 113 -0.521786 7 O px 38 0.444340 2 O s + 52 -0.444340 3 O s 71 -0.430078 4 O px + 85 -0.430078 5 O px 13 -0.335750 1 Zn px + + Vector 73 Occ=0.000000D+00 E=-2.215424D+00 + MO Center= -4.9D-12, -1.1D-10, 1.1D-08, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.651076 4 O d -2 88 0.651076 5 O d -2 + 32 0.398330 1 Zn d -2 99 -0.298161 6 O px + 113 0.298161 7 O px 44 -0.225696 2 O py + 58 0.225696 3 O py 102 0.143393 6 O d -2 + 116 0.143393 7 O d -2 96 0.130928 6 O px + + Vector 74 Occ=0.000000D+00 E=-2.212191D+00 + MO Center= 1.5D-09, -1.1D-10, -3.8D-11, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.649901 2 O d -1 61 0.649901 3 O d -1 + 33 0.403377 1 Zn d -1 101 -0.301127 6 O pz + 115 0.301127 7 O pz 72 0.226416 4 O py + 86 -0.226416 5 O py 103 0.145664 6 O d -1 + 117 0.145664 7 O d -1 98 0.132264 6 O pz + + Vector 75 Occ=0.000000D+00 E=-2.175738D+00 + MO Center= -3.0D-13, -1.1D-12, -1.1D-08, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.707094 4 O d -2 88 -0.707094 5 O d -2 + + Vector 76 Occ=0.000000D+00 E=-2.174394D+00 + MO Center= -1.6D-13, -1.0D-11, 1.3D-09, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.702916 4 O d 2 92 -0.702916 5 O d 2 + 49 0.058483 2 O d 1 63 -0.058483 3 O d 1 + 103 0.042999 6 O d -1 117 -0.042999 7 O d -1 + 101 -0.027744 6 O pz 115 -0.027744 7 O pz + + Vector 77 Occ=0.000000D+00 E=-2.171908D+00 + MO Center= -1.5D-09, -1.1D-12, -4.8D-12, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.707094 2 O d -1 61 -0.707094 3 O d -1 + + Vector 78 Occ=0.000000D+00 E=-2.170650D+00 + MO Center= 2.0D-10, -1.0D-11, -1.8D-12, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.606118 2 O d 0 62 -0.606118 3 O d 0 + 50 0.355967 2 O d 2 64 -0.355967 3 O d 2 + 77 0.059021 4 O d 1 91 -0.059021 5 O d 1 + 102 -0.042992 6 O d -2 116 0.042992 7 O d -2 + 99 0.027304 6 O px 113 0.027304 7 O px + + Vector 79 Occ=0.000000D+00 E=-2.114008D+00 + MO Center= -3.1D-10, 2.9D-09, -2.1D-09, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.640016 1 Zn d 0 39 0.472648 2 O s + 53 0.472648 3 O s 67 -0.465194 4 O s + 81 -0.465194 5 O s 104 0.406965 6 O d 0 + 118 0.406965 7 O d 0 36 -0.383965 1 Zn d 2 + 78 0.359229 4 O d 2 92 0.359229 5 O d 2 + + Vector 80 Occ=0.000000D+00 E=-2.106234D+00 + MO Center= 6.8D-12, 4.6D-09, 5.7D-11, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.702345 1 Zn d 1 105 0.563658 6 O d 1 + 119 0.563658 7 O d 1 45 0.360578 2 O pz + 59 -0.360578 3 O pz 71 -0.357191 4 O px + 85 0.357191 5 O px 49 0.252926 2 O d 1 + 63 0.252926 3 O d 1 77 0.252426 4 O d 1 + + Vector 81 Occ=0.000000D+00 E=-2.034084D+00 + MO Center= 1.2D-12, -2.9D-09, 9.5D-12, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 0.607977 6 O d 0 118 -0.607977 7 O d 0 + 106 -0.350397 6 O d 2 120 0.350397 7 O d 2 + 75 -0.059913 4 O d -1 89 0.059913 5 O d -1 + 46 -0.058955 2 O d -2 60 0.058955 3 O d -2 + + Vector 82 Occ=0.000000D+00 E=-2.033033D+00 + MO Center= -1.6D-13, -3.1D-09, -1.1D-12, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.707107 6 O d 1 119 -0.707107 7 O d 1 + + Vector 83 Occ=0.000000D+00 E=-1.946238D+00 + MO Center= 1.5D-09, 5.2D-10, 1.9D-08, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.672559 1 Zn s 4 0.559409 1 Zn s + 3 -0.554803 1 Zn s 76 -0.536247 4 O d 0 + 90 -0.536247 5 O d 0 67 -0.352869 4 O s + 81 -0.352869 5 O s 95 -0.346481 6 O s + 109 -0.346481 7 O s 2 0.337928 1 Zn s + + Vector 84 Occ=0.000000D+00 E=-1.940289D+00 + MO Center= 8.1D-10, -1.4D-09, 5.4D-09, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.519395 1 Zn d 1 77 0.418367 4 O d 1 + 91 0.418367 5 O d 1 49 0.415237 2 O d 1 + 63 0.415237 3 O d 1 105 -0.376052 6 O d 1 + 119 -0.376052 7 O d 1 45 0.124929 2 O pz + 59 -0.124929 3 O pz 71 -0.118071 4 O px + + Vector 85 Occ=0.000000D+00 E=-1.933218D+00 + MO Center= -6.9D-10, 2.2D-09, 2.6D-08, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.836039 1 Zn pz 76 0.574186 4 O d 0 + 90 -0.574186 5 O d 0 67 0.381074 4 O s + 81 -0.381074 5 O s 73 0.328820 4 O pz + 87 0.328820 5 O pz 49 -0.321843 2 O d 1 + 63 0.321843 3 O d 1 15 -0.246126 1 Zn pz + + Vector 86 Occ=0.000000D+00 E=-1.931041D+00 + MO Center= 1.0D-07, 2.3D-09, -4.5D-09, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.822891 1 Zn px 50 -0.498164 2 O d 2 + 64 0.498164 3 O d 2 39 -0.376492 2 O s + 53 0.376492 3 O s 77 0.329081 4 O d 1 + 91 -0.329081 5 O d 1 43 0.325970 2 O px + 57 0.325970 3 O px 48 0.281020 2 O d 0 + + Vector 87 Occ=0.000000D+00 E=-1.930740D+00 + MO Center= -1.0D-07, -4.7D-11, -4.4D-08, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.455227 2 O d 2 64 0.455227 3 O d 2 + 76 -0.412613 4 O d 0 90 -0.412613 5 O d 0 + 48 -0.301519 2 O d 0 62 -0.301519 3 O d 0 + 29 0.197390 1 Zn d 0 40 0.196315 2 O px + 54 -0.196315 3 O px 43 -0.185676 2 O px + + Vector 88 Occ=0.000000D+00 E=-1.921467D+00 + MO Center= -2.1D-11, -1.8D-09, 4.4D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.670187 1 Zn d -1 75 0.506084 4 O d -1 + 89 0.506084 5 O d -1 103 0.413880 6 O d -1 + 117 0.413880 7 O d -1 101 -0.324578 6 O pz + 115 0.324578 7 O pz 47 -0.210244 2 O d -1 + 61 -0.210244 3 O d -1 98 0.166313 6 O pz + + Vector 89 Occ=0.000000D+00 E=-1.919648D+00 + MO Center= 6.0D-10, -1.9D-09, -1.4D-10, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.675643 1 Zn d -2 46 0.505875 2 O d -2 + 60 0.505875 3 O d -2 102 0.416367 6 O d -2 + 116 0.416367 7 O d -2 99 -0.324617 6 O px + 113 0.324617 7 O px 74 -0.207556 4 O d -2 + 88 -0.207556 5 O d -2 96 0.166251 6 O px + + Vector 90 Occ=0.000000D+00 E=-1.904844D+00 + MO Center= -5.9D-11, 2.1D-08, -4.0D-10, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.547551 6 O d 2 120 0.547551 7 O d 2 + 36 -0.436448 1 Zn d 2 5 0.400010 1 Zn s + 95 -0.353742 6 O s 109 -0.353742 7 O s + 104 0.312634 6 O d 0 118 0.312634 7 O d 0 + 100 0.253973 6 O py 114 -0.253973 7 O py + + Vector 91 Occ=0.000000D+00 E=-1.893875D+00 + MO Center= -3.9D-10, -2.0D-08, -2.9D-09, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.413462 6 O d 2 120 -0.413462 7 O d 2 + 17 0.401641 1 Zn py 75 -0.364613 4 O d -1 + 89 0.364613 5 O d -1 46 0.352443 2 O d -2 + 60 -0.352443 3 O d -2 104 0.236191 6 O d 0 + 118 -0.236191 7 O d 0 95 -0.213402 6 O s + + Vector 92 Occ=0.000000D+00 E=-1.812196D+00 + MO Center= -3.6D-11, 5.9D-12, -2.5D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.417625 4 O d -1 89 -0.417625 5 O d -1 + 46 0.410910 2 O d -2 60 -0.410910 3 O d -2 + 72 -0.318002 4 O py 86 -0.318002 5 O py + 44 0.287231 2 O py 58 0.287231 3 O py + 104 0.083110 6 O d 0 118 -0.083110 7 O d 0 + + Vector 93 Occ=0.000000D+00 E=-1.807331D+00 + MO Center= -4.1D-11, -1.7D-11, 2.0D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.502499 4 O d 1 91 -0.502499 5 O d 1 + 71 0.495312 4 O px 85 0.495312 5 O px + 16 -0.410415 1 Zn px 50 0.165969 2 O d 2 + 64 -0.165969 3 O d 2 48 -0.150718 2 O d 0 + 62 0.150718 3 O d 0 13 0.119677 1 Zn px + + Vector 94 Occ=0.000000D+00 E=-1.804871D+00 + MO Center= 2.9D-10, -1.4D-11, -2.2D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.508160 2 O d 1 63 0.508160 3 O d 1 + 45 0.492769 2 O pz 59 0.492769 3 O pz + 18 -0.397401 1 Zn pz 76 -0.209216 4 O d 0 + 90 0.209216 5 O d 0 15 0.115971 1 Zn pz + 42 -0.115963 2 O pz 56 -0.115963 3 O pz + + Vector 95 Occ=0.000000D+00 E=-1.785886D+00 + MO Center= 4.1D-11, -1.4D-09, 2.6D-10, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.607201 1 Zn py 106 0.393314 6 O d 2 + 120 -0.393314 7 O d 2 44 -0.387228 2 O py + 58 -0.387228 3 O py 72 -0.362968 4 O py + 86 -0.362968 5 O py 46 -0.243782 2 O d -2 + 60 0.243782 3 O d -2 104 0.223655 6 O d 0 + + Vector 96 Occ=0.000000D+00 E=-1.732253D+00 + MO Center= -4.2D-10, -2.0D-12, -2.9D-09, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.418934 4 O px 85 -0.418934 5 O px + 45 0.410287 2 O pz 59 -0.410287 3 O pz + 49 -0.368263 2 O d 1 63 -0.368263 3 O d 1 + 77 0.362929 4 O d 1 91 0.362929 5 O d 1 + 68 -0.117661 4 O px 82 0.117661 5 O px + + Vector 97 Occ=0.000000D+00 E=-1.728935D+00 + MO Center= -2.2D-12, 8.4D-09, -1.8D-11, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.564030 6 O d -2 116 -0.564030 7 O d -2 + 99 0.439429 6 O px 113 0.439429 7 O px + 16 -0.263170 1 Zn px 19 0.123888 1 Zn px + 50 0.119908 2 O d 2 64 -0.119908 3 O d 2 + 96 -0.094194 6 O px 110 -0.094194 7 O px + + Vector 98 Occ=0.000000D+00 E=-1.728901D+00 + MO Center= -4.1D-12, 8.7D-09, -3.9D-11, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.564552 6 O d -1 117 -0.564552 7 O d -1 + 101 0.439127 6 O pz 115 0.439127 7 O pz + 18 -0.260975 1 Zn pz 21 0.123746 1 Zn pz + 76 -0.119335 4 O d 0 90 0.119335 5 O d 0 + 98 -0.094004 6 O pz 112 -0.094004 7 O pz + + Vector 99 Occ=0.000000D+00 E=-1.697297D+00 + MO Center= -4.6D-13, -8.9D-09, -1.4D-09, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.467565 4 O py 86 -0.467565 5 O py + 103 0.464658 6 O d -1 117 0.464658 7 O d -1 + 101 0.291674 6 O pz 115 -0.291674 7 O pz + 75 -0.287642 4 O d -1 89 -0.287642 5 O d -1 + 33 0.218242 1 Zn d -1 69 -0.134127 4 O py + + Vector 100 Occ=0.000000D+00 E=-1.696307D+00 + MO Center= -2.1D-10, -8.7D-09, -3.4D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.463493 2 O py 58 -0.463493 3 O py + 102 -0.462752 6 O d -2 116 -0.462752 7 O d -2 + 99 -0.296469 6 O px 113 0.296469 7 O px + 46 0.290389 2 O d -2 60 0.290389 3 O d -2 + 32 -0.209138 1 Zn d -2 41 -0.132743 2 O py + + Vector 101 Occ=0.000000D+00 E=-1.626316D+00 + MO Center= -2.7D-11, -1.3D-10, -2.1D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.675843 1 Zn d 2 95 2.292704 6 O s + 109 2.292704 7 O s 34 1.516840 1 Zn d 0 + 39 -1.031943 2 O s 53 -1.031943 3 O s + 67 -1.001261 4 O s 81 -1.001261 5 O s + 94 -0.699344 6 O s 108 -0.699344 7 O s + + Vector 102 Occ=0.000000D+00 E=-1.569667D+00 + MO Center= -2.7D-11, -3.2D-10, -1.4D-10, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.779390 1 Zn d 0 67 -2.012424 4 O s + 81 -2.012424 5 O s 39 1.995882 2 O s + 53 1.995882 3 O s 36 -1.578731 1 Zn d 2 + 66 0.554263 4 O s 80 0.554263 5 O s + 38 -0.549885 2 O s 52 -0.549885 3 O s + + Vector 103 Occ=0.000000D+00 E=-1.458349D+00 + MO Center= -4.2D-12, -3.0D-10, -1.8D-10, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.535497 1 Zn d -1 101 -0.944330 6 O pz + 115 0.944330 7 O pz 72 0.929761 4 O py + 86 -0.929761 5 O py 98 0.274596 6 O pz + 112 -0.274596 7 O pz 69 -0.254146 4 O py + 83 0.254146 5 O py 28 -0.180741 1 Zn d -1 + + Vector 104 Occ=0.000000D+00 E=-1.458105D+00 + MO Center= -2.6D-11, -2.9D-10, -3.1D-11, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.535577 1 Zn d -2 99 -0.942895 6 O px + 113 0.942895 7 O px 44 -0.931715 2 O py + 58 0.931715 3 O py 96 0.274109 6 O px + 110 -0.274109 7 O px 41 0.254802 2 O py + 55 -0.254802 3 O py 27 -0.180682 1 Zn d -2 + + Vector 105 Occ=0.000000D+00 E=-1.450366D+00 + MO Center= -2.3D-11, -5.1D-11, -1.7D-10, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.664153 1 Zn d 1 45 0.973048 2 O pz + 59 -0.973048 3 O pz 71 -0.969894 4 O px + 85 0.969894 5 O px 42 -0.262778 2 O pz + 56 0.262778 3 O pz 68 0.261692 4 O px + 82 -0.261692 5 O px 105 -0.206290 6 O d 1 + + Vector 106 Occ=0.000000D+00 E=-1.219305D+00 + MO Center= 2.8D-11, 1.2D-10, 1.2D-10, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.581798 1 Zn s 39 -1.355555 2 O s + 53 -1.355555 3 O s 67 -1.350669 4 O s + 81 -1.350669 5 O s 4 -0.963708 1 Zn s + 95 -0.687067 6 O s 109 -0.687067 7 O s + 38 0.535506 2 O s 52 0.535506 3 O s + + Vector 107 Occ=0.000000D+00 E=-4.799633D-01 + MO Center= -4.4D-12, -1.4D-10, -3.9D-11, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.886634 1 Zn py 95 -1.100985 6 O s + 109 1.100985 7 O s 94 0.425014 6 O s + 108 -0.425014 7 O s 44 -0.415591 2 O py + 58 -0.415591 3 O py 72 -0.415433 4 O py + 86 -0.415433 5 O py 41 0.118870 2 O py + + Vector 108 Occ=0.000000D+00 E=-4.060040D-01 + MO Center= -2.9D-12, -3.7D-11, -1.1D-10, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.872879 1 Zn pz 67 1.098626 4 O s + 81 -1.098626 5 O s 66 -0.421416 4 O s + 80 0.421416 5 O s 101 -0.407649 6 O pz + 115 -0.407649 7 O pz 45 -0.399285 2 O pz + 59 -0.399285 3 O pz 98 0.120799 6 O pz + + Vector 109 Occ=0.000000D+00 E=-4.057017D-01 + MO Center= -2.0D-11, -3.9D-11, -3.8D-11, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.873075 1 Zn px 39 -1.098992 2 O s + 53 1.098992 3 O s 38 0.421740 2 O s + 52 -0.421740 3 O s 99 -0.407533 6 O px + 113 -0.407533 7 O px 71 -0.399032 4 O px + 85 -0.399032 5 O px 16 -0.120250 1 Zn px + + Vector 110 Occ=0.000000D+00 E=-2.113444D-01 + MO Center= 2.0D-12, 7.3D-09, 4.6D-11, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.760182 6 O py 114 -0.760182 7 O py + 95 0.438902 6 O s 109 0.438902 7 O s + 94 -0.410472 6 O s 108 -0.410472 7 O s + 4 0.325591 1 Zn s 97 -0.287450 6 O py + 111 0.287450 7 O py 3 -0.177698 1 Zn s + + Vector 111 Occ=0.000000D+00 E=-1.654370D-01 + MO Center= -9.8D-13, -7.2D-09, -5.3D-12, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.861509 6 O py 114 0.861509 7 O py + 17 0.700903 1 Zn py 95 0.551809 6 O s + 109 -0.551809 7 O s 94 -0.455763 6 O s + 108 0.455763 7 O s 20 -0.350423 1 Zn py + 97 -0.304474 6 O py 111 -0.304474 7 O py + + Vector 112 Occ=0.000000D+00 E=-8.095693D-02 + MO Center= 3.0D-10, -3.7D-12, 2.4D-09, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.574515 4 O pz 87 -0.574515 5 O pz + 43 0.560487 2 O px 57 -0.560487 3 O px + 67 -0.285561 4 O s 81 -0.285561 5 O s + 39 0.279306 2 O s 53 0.279306 3 O s + 66 0.275551 4 O s 80 0.275551 5 O s + + Vector 113 Occ=0.000000D+00 E=-2.318020D-02 + MO Center= -9.7D-13, -4.4D-12, 5.0D-09, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.934651 4 O pz 87 0.934651 5 O pz + 18 0.836047 1 Zn pz 67 -0.424296 4 O s + 81 0.424296 5 O s 66 0.406333 4 O s + 80 -0.406333 5 O s 21 -0.339211 1 Zn pz + 70 -0.313290 4 O pz 84 -0.313290 5 O pz + + Vector 114 Occ=0.000000D+00 E=-2.117387D-02 + MO Center= 1.1D-09, -4.5D-12, -4.9D-12, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.934602 2 O px 57 0.934602 3 O px + 16 0.835548 1 Zn px 39 0.423942 2 O s + 53 -0.423942 3 O s 38 -0.406182 2 O s + 52 0.406182 3 O s 19 -0.338361 1 Zn px + 40 -0.313331 2 O px 54 -0.313331 3 O px + + Vector 115 Occ=0.000000D+00 E= 7.969550D-03 + MO Center= -1.4D-09, -1.3D-10, -7.4D-09, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.127868 1 Zn s 43 0.638069 2 O px + 57 -0.638069 3 O px 73 -0.624914 4 O pz + 87 0.624914 5 O pz 3 -0.538458 1 Zn s + 2 0.301116 1 Zn s 38 -0.267725 2 O s + 39 0.267590 2 O s 52 -0.267725 3 O s + + Vector 116 Occ=0.000000D+00 E= 9.259823D-01 + MO Center= -6.7D-13, -9.5D-12, -1.1D-11, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.419248 1 Zn s 5 1.407959 1 Zn s + 4 -0.470526 1 Zn s 39 -0.123757 2 O s + 53 -0.123757 3 O s 67 -0.123692 4 O s + 81 -0.123692 5 O s 95 -0.088439 6 O s + 109 -0.088439 7 O s 3 0.068915 1 Zn s + + Vector 117 Occ=0.000000D+00 E= 5.049132D+01 + MO Center= 1.9D-12, -4.5D-14, -3.9D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.158226 1 Zn px 10 0.674284 1 Zn px + 13 -0.413647 1 Zn px 16 0.254816 1 Zn px + 39 -0.092839 2 O s 53 0.092839 3 O s + 43 0.059196 2 O px 57 0.059196 3 O px + 71 -0.026277 4 O px 85 -0.026277 5 O px + + Vector 118 Occ=0.000000D+00 E= 5.055147D+01 + MO Center= -3.9D-14, -2.5D-14, 1.1D-11, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.158125 1 Zn pz 12 0.673050 1 Zn pz + 15 -0.412835 1 Zn pz 18 0.254313 1 Zn pz + 67 0.092652 4 O s 81 -0.092652 5 O s + 73 0.059076 4 O pz 87 0.059076 5 O pz + 45 -0.026226 2 O pz 59 -0.026226 3 O pz + + Vector 119 Occ=0.000000D+00 E= 5.056714D+01 + MO Center= -4.2D-14, 1.1D-11, -2.4D-14, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.158327 1 Zn py 11 0.674363 1 Zn py + 14 -0.415030 1 Zn py 17 0.243521 1 Zn py + 95 -0.086778 6 O s 109 0.086778 7 O s + 100 0.060435 6 O py 114 0.060435 7 O py + 94 0.028805 6 O s 108 -0.028805 7 O s + + Vector 120 Occ=0.000000D+00 E= 7.020893D+01 + MO Center= -2.4D-12, -1.1D-11, -1.1D-11, r^2= 5.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.507676 1 Zn s 2 1.414468 1 Zn s + 3 -0.928413 1 Zn s 4 0.421309 1 Zn s + 39 -0.096344 2 O s 53 -0.096344 3 O s + 67 -0.096456 4 O s 81 -0.096456 5 O s + 43 0.066018 2 O px 57 -0.066018 3 O px + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 8 9 6 7 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 1 2 3 4 5 6 7 9 10 8 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 15 14 13 18 19 20 21 16 - overlap 1.000 1.000 1.000 1.000 1.000 0.980 0.998 0.989 0.999 0.973 + beta 14 15 12 13 11 16 18 19 17 20 + overlap 0.993 1.000 1.000 1.000 0.992 1.000 1.000 1.000 1.000 0.997 alpha 21 22 23 24 25 26 27 28 29 30 - beta 17 26 23 25 24 22 42 29 41 43 - overlap 0.999 0.994 0.984 0.987 0.997 0.978 0.782 0.803 0.975 0.768 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 38 39 44 37 33 40 30 36 35 31 - overlap 0.912 0.977 0.990 0.742 0.750 0.945 0.738 0.833 0.817 0.949 + beta 31 32 34 33 35 36 37 38 39 41 + overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 41 42 43 44 45 46 47 48 49 50 - beta 34 32 27 28 45 46 48 49 47 52 - overlap 0.815 0.829 0.955 0.962 0.992 0.990 0.989 0.988 0.994 0.993 + beta 40 42 43 44 45 46 47 48 49 50 + overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 51 56 55 54 58 53 62 63 60 - overlap 0.959 0.992 0.932 0.692 0.961 0.801 0.994 0.941 0.940 0.888 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 61 62 63 64 65 66 67 68 69 70 - beta 59 61 57 69 67 64 65 66 68 71 - overlap 0.766 0.891 0.689 0.997 0.886 0.787 0.992 0.959 0.778 0.999 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 - beta 72 70 75 76 73 74 77 78 96 92 - overlap 0.999 0.999 0.984 0.998 0.995 0.999 0.900 0.904 0.917 0.915 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 81 82 83 84 85 86 87 88 89 90 - beta 93 94 89 90 91 88 85 95 100 97 - overlap 0.914 0.982 0.864 0.936 0.917 0.695 0.665 0.766 0.954 0.999 + beta 81 82 83 84 85 87 86 88 89 90 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 - beta 98 102 83 88 86 85 80 81 82 79 - overlap 0.950 0.923 0.956 0.715 0.749 0.690 1.000 0.986 0.993 0.981 + beta 91 92 93 94 95 96 98 97 99 100 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 101 102 103 104 105 106 107 108 109 110 - beta 99 84 103 105 106 104 107 108 112 111 - overlap 0.748 0.748 0.898 0.948 0.944 0.962 0.799 0.831 0.995 1.000 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - alpha 111 112 113 114 115 - beta 110 109 114 115 113 - overlap 0.980 0.985 0.985 0.980 0.995 + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 116 118 119 117 120 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + -------------------------- Expectation value of S2: -------------------------- - = 5.9857 (Exact = 2.0000) - + = 2.0019 (Exact = 2.0000) + center of mass -------------- @@ -5285,270 +5475,245 @@ In dft_zora_EPR:: slc_spinpolAO= 0 960.739095236686 0.000000000000 0.000000000000 0.000000000000 913.901636372590 0.000000000000 0.000000000000 0.000000000000 960.739095236686 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -40.000000 -38.000000 78.000000 - - 1 1 0 0 0.012056 -0.004723 0.016779 0.000000 - 1 0 1 0 -0.000487 -0.001635 0.001148 0.000000 - 1 0 0 1 0.001904 0.001962 -0.000058 0.000000 - - 2 2 0 0 -34.233148 -152.562224 -110.219039 228.548116 - 2 1 1 0 0.000001 0.000001 0.000001 0.000000 - 2 1 0 1 -0.000293 0.000021 -0.000314 0.000000 - 2 0 2 0 -37.009504 -166.905687 -122.078115 251.974298 - 2 0 1 1 -0.000012 0.000003 -0.000015 0.000000 - 2 0 0 2 -33.452567 -106.032406 -155.968277 228.548116 - - + 0 0 0 0 50.000000 -10.000000 -8.000000 68.000000 + + 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 0 170.303373 -29.199826 -29.044916 228.548116 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000009 0.000001 -0.000009 0.000000 + 2 0 2 0 188.036124 -32.138106 -31.800068 251.974298 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 170.467364 -29.209395 -28.871357 228.548116 + + ZORA NMR Hyperfine ------------------ - - + + Hyperfine Tensor (in au) ------------------------ - + nat_slc= 1 In hnd_hyperfine_zora:: atomnr( 1)= 1 -(con,gnu,isonr,const_hfine)( 1, 1)=( 95.52131600, 0.35019160, 67, 33.45076249) +(con,gnu,isonr,const_hfine)( 1, 1)=( 95.52131600, -0.37636286, 43, -35.95067541) Read ZORA NMR data from ./dft_zorahyperf_zno6bq.zora_nmrhyp NWChem CPHF Module ------------------ - - + + scftype = UHF - nalpha = 40 - nbeta = 38 - variables = 5926 + nalpha = 10 + nbeta = 8 + variables = 1996 # of vectors = 3 tolerance = 0.10D-03 level shift = 0.00D+00 max iterations = 50 max subspace = 30 - SCF residual: 1.4849335469025629E-003 + SCF residual: 1.130342802544259E-006 Iterative solution of linear equations - No. of variables 5926 + No. of variables 1996 No. of equations 3 Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 160.0 + Start time 10.3 iter nsub residual time ---- ------ -------- --------- - 1 3 1.28D-03 168.2 - 2 6 4.64D-04 176.6 - 3 9 2.77D-04 185.0 - 4 12 9.80D-05 193.4 + 1 3 3.63D-03 11.3 + 2 6 4.80D-04 12.4 + 3 9 5.37D-06 13.5 Wrote CPHF data to ./dft_zorahyperf_zno6bq.zora_hypcphf NATOMS= 1 -NW:(dia,par,dia+par)(1,1,1)=( -0.49384834 -0.00000000 -0.49384834 ) -NW:(dia,par,dia+par)(1,2,1)=( -0.00000058 -0.00000000 -0.00000058 ) -NW:(dia,par,dia+par)(1,3,1)=( -0.00000619 -0.00000000 -0.00000619 ) -NW:(dia,par,dia+par)(2,1,1)=( -0.00000058 -0.00000000 -0.00000058 ) -NW:(dia,par,dia+par)(2,2,1)=( -0.18919549 -0.00000000 -0.18919549 ) -NW:(dia,par,dia+par)(2,3,1)=( 0.00000399 -0.00000000 0.00000399 ) -NW:(dia,par,dia+par)(3,1,1)=( -0.00000619 -0.00000000 -0.00000619 ) -NW:(dia,par,dia+par)(3,2,1)=( 0.00000399 -0.00000000 0.00000399 ) -NW:(dia,par,dia+par)(3,3,1)=( -1.36087828 -0.00000000 -1.36087828 ) +NW:(dia,par,dia+par)(1,1,1)=( -4.01458950 0.00000000 -4.01458950 ) +NW:(dia,par,dia+par)(1,2,1)=( -0.00000204 0.00000000 -0.00000204 ) +NW:(dia,par,dia+par)(1,3,1)=( -0.00032188 0.00000000 -0.00032188 ) +NW:(dia,par,dia+par)(2,1,1)=( -0.00000204 0.00000000 -0.00000204 ) +NW:(dia,par,dia+par)(2,2,1)=( 2.02347020 0.00000000 2.02347020 ) +NW:(dia,par,dia+par)(2,3,1)=( -0.00000000 0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(3,1,1)=( -0.00032188 0.00000000 -0.00032188 ) +NW:(dia,par,dia+par)(3,2,1)=( -0.00000000 0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(3,3,1)=( 2.02190636 0.00000000 2.02190636 ) Atom: 1 Zn ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ FC, SD terms: - isotropic A(au) -0.6813 A(MHz) -22.7903 - -0.4938 -0.0000 -0.0000 -16.5196 -0.0000 -0.0002 - -0.0000 -0.1892 0.0000 -0.0000 -6.3287 0.0001 - -0.0000 0.0000 -1.3609 -0.0002 0.0001 -45.5224 + isotropic A(au) 0.0103 A(MHz) -0.3689 + -4.0146 -0.0000 -0.0003 144.3272 0.0001 0.0116 + -0.0000 2.0235 -0.0000 0.0001 -72.7451 0.0000 + -0.0003 -0.0000 2.0219 0.0116 0.0000 -72.6889 PSO-Spin-Orbit terms: - isotropic A(au) -0.0000 A(MHz) -0.0000 - -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 - -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 - -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + isotropic A(au) 0.0000 A(MHz) 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total hyperfine coupling tensor: - isotropic A(au) -0.6813 A(MHz) -22.7903 - -0.4938 -0.0000 -0.0000 -16.5196 -0.0000 -0.0002 - -0.0000 -0.1892 0.0000 -0.0000 -6.3287 0.0001 - -0.0000 0.0000 -1.3609 -0.0002 0.0001 -45.5224 + isotropic A(au) 0.0103 A(MHz) -0.3689 + -4.0146 -0.0000 -0.0003 144.3272 0.0001 0.0116 + -0.0000 2.0235 -0.0000 0.0001 -72.7451 0.0000 + -0.0003 -0.0000 2.0219 0.0116 0.0000 -72.6889 In principal axis representation: total span,skew and asymm span skew asymm span skew asymm - 1.1717 -0.4800 1.7619 39.1937 -16.0555 58.9354 + 6.0381 -0.9995 2.9984 -217.0723 35.9321 -107.7962 Principal Components and Axis System 1 2 3 1 2 3 - -1.3609 -0.4938 -0.1892 -45.5224 -16.5196 -6.3287 - -1 0.0000 1.0000 -0.0000 -2 -0.0000 0.0000 1.0000 -3 1.0000 -0.0000 0.0000 + -4.0146 2.0219 2.0235 144.3272 -72.6889 -72.7451 +1 1.0000 -0.0001 -0.0000 +2 0.0000 0.0000 1.0000 +3 0.0001 1.0000 -0.0000 + ZORA g-Shift ------------ - - + + g-Shift Tensor (in ppm) ----------------------- - + Read ZORA NMR data from ./dft_zorahyperf_zno6bq.zora_nmrgshift Read ZORA NMR data from ./dft_zorahyperf_zno6bq.zora_nmrgshift_AB -nocc=( 40, 38) nclos=( 0, 0) nvirt=( 75, 77) scftyp=UHF) - coeffpol= 2.0000000000000000 +nocc=( 10, 8) nclos=( 0, 0) nvirt=(110,112) scftyp=UHF) + coeffpol= 2.00000000000000 NWChem CPHF Module ------------------ - - + + scftype = UHF - nalpha = 40 - nbeta = 38 - variables = 5926 + nalpha = 10 + nbeta = 8 + variables = 1996 # of vectors = 3 tolerance = 0.10D-03 level shift = 0.00D+00 max iterations = 50 max subspace = 30 - SCF residual: 1.4849335469019225E-003 + SCF residual: 1.130342788798777E-006 Iterative solution of linear equations - No. of variables 5926 + No. of variables 1996 No. of equations 3 Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 234.9 + Start time 18.9 iter nsub residual time ---- ------ -------- --------- - 1 3 1.61D+00 244.3 - 2 6 8.10D-01 253.8 - 3 9 4.11D-01 263.4 - 4 12 2.27D-01 273.0 - 5 15 6.18D-01 282.5 - 6 18 9.91D-02 292.0 - 7 21 4.18D+00 301.6 - 8 24 5.99D-02 311.2 - 9 27 1.89D-02 320.7 - 10 30 2.05D-03 330.2 - 11 30 5.87D-04 414.8 - 12 30 5.83D-04 488.6 - 13 30 1.42D-04 498.3 - 14 30 8.86D-05 507.9 + 1 3 1.75D+00 20.1 + 2 6 5.20D-02 21.4 + 3 9 2.08D-03 22.6 + 4 12 3.09D-05 23.9 Wrote CPHF data to ./dft_zorahyperf_zno6bq.zora_gshiftcphf -NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -24.818614 0.001966 0.175134 -14.377533 -14.200433 ) -NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 -0.000000 0.000000 -0.000018 -0.000018 ) -NW-1:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000001 0.000000 0.000007 0.000258 0.000265 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 -0.000000 0.000000 0.000397 0.000398 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -24.871410 0.000205 0.471796 -27.076420 -26.604420 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 0.000000 0.000002 -0.000100 -0.000098 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000001 -0.000000 0.000037 0.001189 0.001225 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 0.000000 0.000003 -0.000165 -0.000162 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -24.813362 -0.002326 -0.394488 -41.013683 -41.410497 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -24.786787 -0.001529 0.226248 -52.296582 -52.071864 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.000000 -0.000000 -0.000001 0.000868 0.000868 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000009 0.000000 -0.000107 0.004581 0.004474 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.000000 0.000000 0.000001 0.000245 0.000246 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -24.761312 -0.002049 -0.783897 -58.517309 -59.303255 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 -0.000000 -0.000003 0.000298 0.000295 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000009 0.000000 -0.000091 0.003250 0.003159 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 0.000000 -0.000002 0.000361 0.000358 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -24.848332 0.000160 -0.046127 -32.778794 -32.824760 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.031827 0.003495 -0.051113 37.919049 37.871431 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 -0.000000 0.000001 -0.000886 -0.000885 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000010 -0.000000 0.000114 -0.004323 -0.004209 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 -0.000000 -0.000000 0.000153 0.000152 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.110098 0.002254 1.255693 31.440889 32.698835 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 0.000000 0.000005 -0.000398 -0.000393 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000010 -0.000000 0.000128 -0.002061 -0.001934 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 -0.000000 0.000005 -0.000526 -0.000521 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( 0.034970 -0.002486 -0.348361 -8.234889 -8.585736 ) - iatom 1 +NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.392800 0.000002 -0.014143 -0.003287 -0.017428 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 0.000000 -0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000000 0.000000 -0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 -0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.400797 0.000004 -0.015729 -0.000547 -0.016271 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 -0.000000 -0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000000 0.000000 -0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 -0.000000 0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.401785 0.000003 -0.013880 -0.006169 -0.020046 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.733069 0.000002 -0.000000 -0.000015 -0.000013 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.000000 -0.000000 0.000000 0.000030 0.000030 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000008 -0.000000 0.000000 0.004215 0.004215 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.000000 -0.000000 0.000000 0.000030 0.000030 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.584137 0.000002 -0.000000 -89.002620 -89.002617 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 -0.000000 0.000000 0.000000 0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000008 -0.000000 0.000000 0.004215 0.004215 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 -0.000000 -0.000000 0.000000 0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.584425 0.000001 -0.000000 -78.927578 -78.927577 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( 0.340269 -0.000000 -0.014143 -0.003271 -0.017415 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 0.000000 -0.000000 -0.000030 -0.000030 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000008 0.000000 -0.000000 -0.004215 -0.004215 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 -0.000000 -0.000030 -0.000030 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( 0.183340 0.000002 -0.015729 89.002073 88.986346 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 0.000000 -0.000000 -0.000000 -0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000008 0.000000 -0.000000 -0.004215 -0.004215 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 0.000000 0.000000 -0.000000 -0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( 0.182640 0.000001 -0.013880 78.921409 78.907531 ) Diamagnetic - -0.0318 0.0000 0.0000 - 0.0000 -0.1101 0.0000 - 0.0000 0.0000 0.0350 + 0.3403 0.0000 0.0000 + 0.0000 0.1833 -0.0000 + 0.0000 -0.0000 0.1826 Paramagnetic - 37.8714 -0.0004 -0.0031 - -0.0004 32.6988 -0.0005 - -0.0031 -0.0005 -8.5857 + -0.0174 -0.0000 -0.0042 + -0.0000 88.9863 -0.0000 + -0.0042 -0.0000 78.9075 Total g shift Tensor - 37.8396 -0.0004 -0.0031 - -0.0004 32.5887 -0.0005 - -0.0031 -0.0005 -8.5508 + 0.3229 -0.0000 -0.0042 + -0.0000 89.1697 -0.0000 + -0.0042 -0.0000 79.0902 - isotropic = 20.6259 - anisotropy = 25.8206 + isotropic = 56.1942 + anisotropy = 49.4632 Principal Components and Axis System 1 2 3 - 37.8396 32.5887 -8.5508 + 89.1697 79.0902 0.3229 - 1 1.0000 0.0001 0.0001 - 2 -0.0001 1.0000 0.0000 - 3 -0.0001 -0.0000 1.0000 + 1 -0.0000 -0.0001 1.0000 + 2 1.0000 0.0000 0.0000 + 3 -0.0000 1.0000 0.0001 - Task times cpu: 449.5s wall: 449.5s - - + Task times cpu: 21.8s wall: 21.8s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- array 0 => double precision dft_zora_Hyperfine: g_AtNr(1,1), handle: -928 -MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks -MA usage statistics: - - allocation statistics: - heap stack - ---- ----- - current number of blocks 0 0 - maximum number of blocks 33 75 - current total bytes 0 0 - maximum total bytes 9451816 24873832 - maximum total K-bytes 9452 24874 - maximum total M-bytes 10 25 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -5574,7 +5739,7 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, @@ -5598,4 +5763,23 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 507.9s wall: 507.9s + Total times cpu: 24.2s wall: 24.2s +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 120, address 0x1e588f28: + type of elements: double precision + number of elements: 56980741 + address of client space: 0x1e588f80 + index for client space: 14761061 + total number of bytes: 455846024 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 0 + maximum number of blocks 50 77 + current total bytes 455846024 0 + maximum total bytes 457995088 22520824 + maximum total K-bytes 457996 22521 + maximum total M-bytes 458 23