From 6d3395d840e66817711c8c8feb092cb03e457ce8 Mon Sep 17 00:00:00 2001 From: "Apra, Edoardo" Date: Wed, 19 Jul 2023 16:34:16 -0700 Subject: [PATCH] updates --- QA/tests/ch2_props4_bp/ch2_props4_bp.nw | 2 +- QA/tests/ch2_props4_bp/ch2_props4_bp.out | 1626 +++++++------- QA/tests/cho_bp_props/cho_bp_props.nw | 2 +- QA/tests/cho_bp_props/cho_bp_props.out | 1951 +++++++++-------- .../cho_cs_analytic_trans.nw | 2 +- .../cho_cs_analytic_trans.out | 987 ++++----- QA/tests/udft_aoresp/udft_aoresp.nw | 2 +- QA/tests/udft_aoresp/udft_aoresp.out | 1473 ++++++------- 8 files changed, 3112 insertions(+), 2933 deletions(-) diff --git a/QA/tests/ch2_props4_bp/ch2_props4_bp.nw b/QA/tests/ch2_props4_bp/ch2_props4_bp.nw index 9932522f55..f09913d15e 100644 --- a/QA/tests/ch2_props4_bp/ch2_props4_bp.nw +++ b/QA/tests/ch2_props4_bp/ch2_props4_bp.nw @@ -42,7 +42,7 @@ dft grid xfine direct xc becke88 perdew86 - convergence energy 1e-8 diis 80 ncyds 80 damp 0 + convergence energy 1e-8 end task dft property diff --git a/QA/tests/ch2_props4_bp/ch2_props4_bp.out b/QA/tests/ch2_props4_bp/ch2_props4_bp.out index c62f1dd81e..a62f503f1d 100644 --- a/QA/tests/ch2_props4_bp/ch2_props4_bp.out +++ b/QA/tests/ch2_props4_bp/ch2_props4_bp.out @@ -1,4 +1,5 @@ - argument 1 = ch2_props4_bp.nw + argument 1 = /sequim/edo/nwchem-dm3d/QA/tests/ch2_props4_bp/ch2_props4_bp.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -9,7 +10,6 @@ start ch2_props4_bp title ch2_props4_bp -memory total 800 stack 400 heap 50 global 350 mb geometry noautoz units angstrom nocenter symmetry c1 @@ -48,7 +48,7 @@ dft grid xfine direct xc becke88 perdew86 - convergence energy 1e-8 diis 80 ncyds 80 damp 0 + convergence energy 1e-8 end task dft property @@ -59,15 +59,15 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 6.3 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2012 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -92,20 +92,21 @@ task dft property Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Thu May 2 09:38:52 2013 + hostname = s9.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Wed Jul 19 16:11:01 2023 - compiled = Thu_May_02_07:44:30_2013 - source = /home/niri/nwchem/nwchem-6.3 - nwchem branch = 6.3 - nwchem revision = 23861 - ga revision = 10285 - input = ch2_props4_bp.nw + compiled = Wed_Jul_19_22:10:26_2023 + source = /nwchem + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-603-g9eba058b4f + ga revision = 5.8.0 + use scalapack = T + input = /sequim/edo/nwchem-dm3d/QA/tests/ch2_props4_bp/ch2_props4_bp.nw prefix = ch2_props4_bp. data base = ./ch2_props4_bp.db status = startup - nproc = 4 + nproc = 105 time left = -1s @@ -113,10 +114,10 @@ task dft property Memory information ------------------ - heap = 6553601 doubles = 50.0 Mbytes - stack = 52428801 doubles = 400.0 Mbytes - global = 45875200 doubles = 350.0 Mbytes (distinct from heap & stack) - total = 104857602 doubles = 800.0 Mbytes + heap = 123668904 doubles = 943.5 Mbytes + stack = 123668903 doubles = 943.5 Mbytes + global = 70667946 doubles = 539.2 Mbytes (distinct from heap & stack) + total = 318005753 doubles = 2426.2 Mbytes verify = yes hardfail = no @@ -125,7 +126,7 @@ task dft property --------------------- 0 permanent = . - 0 scratch = . + 0 scratch = /big_scratch @@ -205,9 +206,10 @@ task dft property - library name resolved from: environment - library file name is: - + warning:::::::::::::: from_environment + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using .nwchemrc or compiled library Summary of "ao basis" -> "" (cartesian) @@ -288,6 +290,16 @@ task dft property + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-311G* 8 19 4s3p1d + H 6-311G* 3 3 3s + + + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F Caching 1-el integrals @@ -303,13 +315,13 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Charge : 0 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 25 number of shells: 14 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -335,32 +347,33 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 80 stored Fock matrices. + using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 80 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-30 + Density screening/tol_rho: 1.00D-30 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-09 - - Performing ZORA calculations - ---------------------------- + Schwarz screening/accCoul: 1.00D-09 + dft: using ZORA Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -38.66817135 + Performing ZORA calculations + ---------------------------- + Read atomic ZORA corrections from ./ch2_props4_bp.zora_sf @@ -369,13 +382,12 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 ---------------------------------- In dft_scf:: zora:Knucl= F - dft_scf: ofinite= F - Grid_pts file = ./ch2_props4_bp.gridpts.0 + Grid_pts file = /big_scratch/ch2_props4_bp.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 20113 + Max. records in memory = 3 Max. recs in file = 9649999 - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 Wrote atomic ZORA corrections to ./ch2_props4_bp.zora_sf @@ -395,283 +407,168 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 HOMO = -0.184236 LUMO = -0.135421 - Time after variat. SCF: 2.3 - Time prior to 1st pass: 2.3 - Grid integrated density: 7.999999956035 + WARNING: movecs_in_org=atomic not equal to movecs_in=./ch2_props4_bp.movecs + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 + Grid integrated density: 7.999999969163 Requested integration accuracy: 0.10E-19 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.05 6045363 - Stack Space remaining (MW): 52.43 52427190 + Heap Space remaining (MW): 74.23 74231520 + Stack Space remaining (MW): 123.67 123667260 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -39.1543661067 -4.53D+01 8.93D-03 6.65D-02 2.8 + d= 0,ls=0.0,diis 1 -39.1543661100 -4.53D+01 8.93D-03 6.65D-02 2.3 4.51D-03 5.41D-02 - Grid integrated density: 7.999999973249 + Grid integrated density: 7.999999983602 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 2 -39.1708741553 -1.65D-02 4.75D-03 1.39D-02 3.4 + d= 0,ls=0.0,diis 2 -39.1708741598 -1.65D-02 4.75D-03 1.39D-02 2.6 3.23D-03 9.49D-03 + Grid integrated density: 8.000000000120 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 3 -39.1749883587 -4.11D-03 2.14D-03 5.85D-03 2.7 + 1.04D-03 2.67D-03 + Grid integrated density: 8.000000000005 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 4 -39.1772952617 -2.31D-03 1.22D-04 2.22D-05 2.9 + 1.93D-04 4.18D-05 + Grid integrated density: 8.000000000034 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 5 -39.1773173130 -2.21D-05 5.54D-05 2.78D-06 3.1 + 3.35D-05 9.18D-07 + Grid integrated density: 8.000000000036 + Requested integration accuracy: 0.10E-19 + Resetting Diis + d= 0,ls=0.0,diis 6 -39.1773186737 -1.36D-06 9.94D-06 5.07D-08 3.5 + 7.78D-06 3.49D-08 Grid integrated density: 8.000000000037 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 3 -39.1749883596 -4.11D-03 2.14D-03 5.85D-03 4.0 - 1.04D-03 2.67D-03 - Grid integrated density: 7.999999999922 + d= 0,ls=0.0,diis 7 -39.1773187165 -4.28D-08 6.47D-07 2.46D-10 3.8 + 8.58D-07 5.40D-10 + Grid integrated density: 8.000000000037 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 4 -39.1772952617 -2.31D-03 1.22D-04 2.22D-05 4.6 - 1.93D-04 4.18D-05 - Grid integrated density: 7.999999999950 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 5 -39.1773173129 -2.21D-05 5.54D-05 2.78D-06 5.2 - 3.35D-05 9.18D-07 - Grid integrated density: 7.999999999953 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 6 -39.1773186737 -1.36D-06 9.94D-06 5.07D-08 5.8 - 7.78D-06 3.49D-08 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 7 -39.1773187164 -4.28D-08 8.07D-07 2.46D-10 6.4 - 9.01D-07 5.40D-10 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 8 -39.1773187168 -3.76D-10 1.30D-07 8.75D-12 7.0 - 9.60D-08 4.51D-12 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 9 -39.1773187168 -6.33D-12 1.85D-08 1.23D-13 7.6 - 9.93D-09 4.70D-14 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 10 -39.1773187168 -2.70D-13 1.26D-09 2.01D-15 8.2 - 7.03D-10 1.05D-15 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 11 -39.1773187168 4.97D-14 9.67D-11 4.86D-18 8.8 - 8.36D-11 4.70D-18 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 12 -39.1773187168 3.55D-14 4.65D-11 6.09D-19 9.4 - 2.46D-11 2.81D-19 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 13 -39.1773187168 -8.53D-14 2.95D-11 2.64D-19 10.0 - 1.92D-11 1.83D-19 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 14 -39.1773187168 1.42D-14 2.69D-11 2.31D-19 10.6 - 1.55D-11 1.24D-19 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 15 -39.1773187168 7.11D-15 2.74D-11 2.50D-19 11.2 - 1.67D-11 1.44D-19 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 16 -39.1773187168 6.39D-14 3.06D-11 3.17D-19 11.8 - 1.85D-11 1.77D-19 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 17 -39.1773187168 -1.07D-13 3.48D-11 4.13D-19 12.4 - 2.12D-11 2.32D-19 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 18 -39.1773187168 -9.24D-14 3.99D-11 5.42D-19 13.0 - 2.43D-11 3.04D-19 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 19 -39.1773187168 1.21D-13 4.58D-11 7.14D-19 13.6 - 2.79D-11 4.00D-19 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 20 -39.1773187168 -4.97D-14 5.25D-11 9.41D-19 14.2 - 3.20D-11 5.27D-19 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 21 -39.1773187168 6.39D-14 6.03D-11 1.24D-18 14.8 - 3.68D-11 6.94D-19 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 22 -39.1773187168 -4.97D-14 6.92D-11 1.63D-18 15.4 - 4.22D-11 9.15D-19 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 23 -39.1773187168 4.26D-14 7.95D-11 2.15D-18 16.0 - 4.84D-11 1.21D-18 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 24 -39.1773187168 -1.56D-13 9.12D-11 2.84D-18 16.6 - 5.56D-11 1.59D-18 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 25 -39.1773187168 2.20D-13 1.05D-10 3.74D-18 17.2 - 6.38D-11 2.10D-18 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 26 -39.1773187168 -8.53D-14 1.20D-10 4.93D-18 17.8 - 7.33D-11 2.76D-18 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 27 -39.1773187168 1.35D-13 1.38D-10 6.50D-18 18.4 - 8.41D-11 3.64D-18 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 28 -39.1773187168 -2.20D-13 1.58D-10 8.57D-18 19.0 - 9.66D-11 4.80D-18 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 29 -39.1773187168 1.49D-13 1.82D-10 1.13D-17 19.6 - 1.11D-10 6.32D-18 - Grid integrated density: 7.999999999954 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 30 -39.1773187168 0.00D+00 2.09D-10 1.49D-17 20.2 - 1.27D-10 8.33D-18 + d= 0,ls=0.0,diis 8 -39.1773187168 -3.50D-10 3.59D-07 5.15D-11 4.0 + 1.04D-07 1.23D-11 Commencing ZORA Property Calculations ------------------------------------- - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 147.47332764, 147.47332764) ppm -dia1(k,t,iat1,ispin)=( 1, 1, 1, 2)=( 116.74168550, 264.21501313) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( 2.43696197, 2.43696197) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 1, 2)=( 0.25886445, 2.69582642) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( -1.85525521, -1.85525521) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 1, 2)=( -0.15434725, -2.00960245) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( 2.43692360, 2.43692360) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 1, 2)=( 0.25887698, 2.69580058) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 144.61051594, 144.61051594) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 1, 2)=( 116.41324002, 261.02375596) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( -0.31530105, -0.31530105) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 1, 2)=( -0.05817578, -0.37347682) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( -1.85526197, -1.85526197) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 1, 2)=( -0.15434504, -2.00960701) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( -0.31531523, -0.31531523) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 1, 2)=( -0.05817115, -0.37348638) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 141.92091232, 141.92091232) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 1, 2)=( 116.24734611, 258.16825844) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -0.97406574, -0.97406574, -0.00743803, -0.00743803) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 2)=( -0.10426677, -1.07833251, 0.06296970, 0.05553167) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( 0.23403240, 0.23403240, 0.00354865, 0.00354865) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 2)=( 0.63227401, 0.86630642, -0.03004250, -0.02649385) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.31492396, -0.31492396, -0.02012532, -0.02012532) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 2)=( -0.19908490, -0.51400885, 0.17037943, 0.15025411) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( 0.23407078, 0.23407078, 0.00354864, 0.00354864) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 2)=( 0.63226148, 0.86633226, -0.03004249, -0.02649385) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( -1.17123693, -1.17123693, -0.00169304, -0.00169304) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 2)=( -1.00755400, -2.17879093, 0.01433311, 0.01264007) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( 0.04866069, 0.04866069, 0.00960168, 0.00960168) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 2)=( -0.24477619, -0.19611550, -0.08128708, -0.07168540) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( -0.31491719, -0.31491719, -0.02012534, -0.02012534) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 2)=( -0.19908711, -0.51400430, 0.17037945, 0.15025411) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( 0.04867487, 0.04867487, 0.00960171, 0.00960171) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 2)=( -0.24478082, -0.19610595, -0.08128711, -0.07168540) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -1.81285135, -1.81285135, -0.05445384, -0.05445384) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 2)=( -0.91417441, -2.72702576, 0.46100195, 0.40654812) ppm - Grid integrated density: 8.000000002267 +dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 147.47336128, 147.47336128) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 1, 2)=( 116.74175316, 264.21511444) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( 2.43696040, 2.43696040) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 2)=( 0.25884489, 2.69580529) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( -1.85525649, -1.85525649) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 1, 2)=( -0.15433551, -2.00959200) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( 2.43692202, 2.43692202) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 2)=( 0.25885743, 2.69577944) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 144.61055280, 144.61055280) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 2)=( 116.41333245, 261.02388525) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( -0.31529942, -0.31529942) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 2)=( -0.05817142, -0.37347084) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( -1.85526326, -1.85526326) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 2)=( -0.15433330, -2.00959656) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( -0.31531360, -0.31531360) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 2)=( -0.05816679, -0.37348039) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 141.92094400, 141.92094400) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 2)=( 116.24745129, 258.16839528) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -0.97406759, -0.97406759, -0.00743832, -0.00743832) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 2)=( -0.10426365, -1.07833124, 0.06296928, 0.05553096) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( 0.23402975, 0.23402975, 0.00354879, 0.00354879) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 2)=( 0.63226936, 0.86629911, -0.03004230, -0.02649351) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.31492393, -0.31492393, -0.02012612, -0.02012612) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 2)=( -0.19908298, -0.51400691, 0.17037830, 0.15025218) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( 0.23406813, 0.23406813, 0.00354878, 0.00354878) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 2)=( 0.63225682, 0.86632496, -0.03004229, -0.02649351) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( -1.17123456, -1.17123456, -0.00169311, -0.00169311) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 2)=( -1.00754449, -2.17877905, 0.01433301, 0.01263991) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( 0.04866218, 0.04866218, 0.00960206, 0.00960206) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 2)=( -0.24477465, -0.19611247, -0.08128654, -0.07168448) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( -0.31491716, -0.31491716, -0.02012614, -0.02012614) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 2)=( -0.19908519, -0.51400235, 0.17037832, 0.15025218) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( 0.04867636, 0.04867636, 0.00960209, 0.00960209) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 2)=( -0.24477928, -0.19610292, -0.08128657, -0.07168448) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -1.81285161, -1.81285161, -0.05445599, -0.05445599) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 2)=( -0.91416432, -2.72701593, 0.46099889, 0.40654290) ppm + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 16.13140339, 16.13140339) ppm -dia1(k,t,iat1,ispin)=( 1, 1, 2, 2)=( 10.87553102, 27.00693441) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( 6.19338808, 6.19338808) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 2, 2)=( 3.91295672, 10.10634481) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 2, 1)=( -1.20271346, -1.20271346) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 2, 2)=( -0.38456534, -1.58727881) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( 6.13733777, 6.13733777) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 2, 2)=( 3.74816849, 9.88550625) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 17.00294191, 17.00294191) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 2, 2)=( 12.66561472, 29.66855663) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( -1.01976829, -1.01976829) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 2, 2)=( -0.55697706, -1.57674535) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( -1.21259665, -1.21259665) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 2, 2)=( -0.41362195, -1.62621860) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( -1.04048365, -1.04048365) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 2, 2)=( -0.61788033, -1.65836398) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 10.18703826, 10.18703826) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 2, 2)=( 8.01206797, 18.19910623) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( 1.55107375, 1.55107375, -0.00306442, -0.00306442) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 2)=( 2.11107845, 3.66215220, 0.00321185, 0.00014742) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( -1.41318848, -1.41318848, 0.00146202, 0.00146202) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 2)=( -1.76746993, -3.18065841, -0.00153236, -0.00007034) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( 0.32561744, 0.32561744, -0.00829152, -0.00829152) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 2)=( 0.17972639, 0.50534383, 0.00869041, 0.00039889) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( -1.76844500, -1.76844500, 0.00146202, 0.00146202) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 2)=( -1.51035299, -3.27879799, -0.00153235, -0.00007034) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( 1.49038483, 1.49038483, -0.00069752, -0.00069752) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 2)=( 1.29944607, 2.78983090, 0.00073108, 0.00003356) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( 0.36865555, 0.36865555, 0.00395584, 0.00395584) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 2)=( 0.18065703, 0.54931257, -0.00414615, -0.00019031) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 0.26297613, 0.26297613, -0.00829152, -0.00829152) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 2)=( 0.22506304, 0.48803917, 0.00869041, 0.00039889) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( 0.23735805, 0.23735805, 0.00395584, 0.00395584) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 2)=( 0.27568361, 0.51304165, -0.00414615, -0.00019031) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( 3.05099386, 3.05099386, -0.02243468, -0.02243468) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 2)=( 3.40605139, 6.45704525, 0.02351398, 0.00107930) ppm - Grid integrated density: 8.000000002267 +dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 16.13139662, 16.13139662) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 2, 2)=( 10.87548068, 27.00687729) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( 6.19338257, 6.19338257) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 2)=( 3.91297524, 10.10635781) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 2, 1)=( -1.20271427, -1.20271427) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 2, 2)=( -0.38456616, -1.58728043) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( 6.13733992, 6.13733992) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 2)=( 3.74818540, 9.88552532) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 17.00293382, 17.00293382) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 2)=( 12.66557645, 29.66851027) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( -1.01976940, -1.01976940) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 2)=( -0.55697923, -1.57674863) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( -1.21259610, -1.21259610) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 2)=( -0.41362305, -1.62621915) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( -1.04048192, -1.04048192) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 2)=( -0.61788310, -1.65836502) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 10.18703205, 10.18703205) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 2)=( 8.01200650, 18.19903855) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( 1.55107332, 1.55107332, -0.00306443, -0.00306443) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 2)=( 2.11107734, 3.66215066, 0.00321185, 0.00014741) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( -1.41318859, -1.41318859, 0.00146202, 0.00146202) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 2)=( -1.76746958, -3.18065817, -0.00153235, -0.00007033) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( 0.32561754, 0.32561754, -0.00829155, -0.00829155) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 2)=( 0.17972683, 0.50534437, 0.00869041, 0.00039886) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( -1.76844529, -1.76844529, 0.00146202, 0.00146202) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 2)=( -1.51035272, -3.27879800, -0.00153235, -0.00007033) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( 1.49038554, 1.49038554, -0.00069752, -0.00069752) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 2)=( 1.29944716, 2.78983271, 0.00073108, 0.00003355) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( 0.36865580, 0.36865580, 0.00395585, 0.00395585) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 2)=( 0.18065713, 0.54931293, -0.00414615, -0.00019030) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 0.26297620, 0.26297620, -0.00829155, -0.00829155) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 2)=( 0.22506347, 0.48803967, 0.00869041, 0.00039886) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( 0.23735823, 0.23735823, 0.00395585, 0.00395585) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 2)=( 0.27568369, 0.51304191, -0.00414615, -0.00019030) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( 3.05099377, 3.05099377, -0.02243474, -0.02243474) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 2)=( 3.40605116, 6.45704493, 0.02351396, 0.00107922) ppm + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -dia1(k,t,iat1,ispin)=( 1, 1, 3, 1)=( 21.33579946, 21.33579946) ppm -dia1(k,t,iat1,ispin)=( 1, 1, 3, 2)=( 14.85582858, 36.19162804) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 3, 1)=( 1.69126337, 1.69126337) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 3, 2)=( 0.34807883, 2.03934221) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 3, 1)=( -3.92024316, -3.92024316) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 3, 2)=( -2.48432693, -6.40457009) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 3, 1)=( 1.74729271, 1.74729271) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 3, 2)=( 0.51286756, 2.26016028) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 3, 1)=( 10.70212498, 10.70212498) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 3, 2)=( 7.84725234, 18.54937732) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 3, 1)=( -0.50817384, -0.50817384) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 3, 2)=( -0.21080867, -0.71898251) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 3, 1)=( -3.91036367, -3.91036367) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 3, 2)=( -2.45527023, -6.36563390) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 3, 1)=( -0.48746623, -0.48746623) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 3, 2)=( -0.14990522, -0.63737145) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 3, 1)=( 11.28101827, 11.28101827) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 3, 2)=( 8.84882540, 20.12984367) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 1)=( 0.28749889, 0.28749889, -0.00239323, -0.00239323) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 2)=( 0.39353324, 0.68103213, 0.00250856, 0.00011532) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 1)=( -0.68925124, -0.68925124, 0.00114180, 0.00114180) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 2)=( -0.04342658, -0.73267781, -0.00119682, -0.00005502) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 1)=( 0.92026176, 0.92026176, -0.00647545, -0.00647545) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 2)=( 1.11849891, 2.03876068, 0.00678749, 0.00031204) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 1)=( -0.33396970, -0.33396970, 0.00114180, 0.00114180) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 2)=( -0.30053995, -0.63450965, -0.00119682, -0.00005502) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 1)=( 3.01966147, 3.01966147, -0.00054475, -0.00054475) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 2)=( 3.37815534, 6.39781680, 0.00057100, 0.00002625) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 1)=( 0.10814941, 0.10814941, 0.00308940, 0.00308940) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 2)=( 0.10006161, 0.20821101, -0.00323827, -0.00014887) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 1)=( 0.98290748, 0.98290748, -0.00647545, -0.00647545) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 2)=( 1.07316289, 2.05607037, 0.00678749, 0.00031204) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 1)=( 0.23945615, 0.23945615, 0.00308940, 0.00308940) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 2)=( 0.00503634, 0.24449250, -0.00323828, -0.00014887) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 1)=( 2.78527788, 2.78527788, -0.01752087, -0.01752087) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 2)=( 3.04487891, 5.83015679, 0.01836516, 0.00084429) ppm - Grid integrated density: 8.000000002267 +dia1(k,t,iat1,ispin)=( 1, 1, 3, 1)=( 21.33579062, 21.33579062) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 3, 2)=( 14.85579886, 36.19158948) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 3, 1)=( 1.69126733, 1.69126733) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 3, 2)=( 0.34807813, 2.03934546) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 3, 1)=( -3.92024151, -3.92024151) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 3, 2)=( -2.48433876, -6.40458027) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 3, 1)=( 1.74728898, 1.74728898) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 3, 2)=( 0.51286847, 2.26015745) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 3, 1)=( 10.70211948, 10.70211948) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 3, 2)=( 7.84718909, 18.54930857) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 3, 1)=( -0.50817232, -0.50817232) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 3, 2)=( -0.21080933, -0.71898165) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 3, 1)=( -3.91036338, -3.91036338) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 3, 2)=( -2.45528178, -6.36564516) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 3, 1)=( -0.48746755, -0.48746755) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 3, 2)=( -0.14990529, -0.63737284) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 3, 1)=( 11.28101166, 11.28101166) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 3, 2)=( 8.84876825, 20.12977991) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 1)=( 0.28749891, 0.28749891, -0.00239324, -0.00239324) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 2)=( 0.39353365, 0.68103256, 0.00250855, 0.00011532) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 1)=( -0.68925192, -0.68925192, 0.00114180, 0.00114180) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 2)=( -0.04342760, -0.73267952, -0.00119682, -0.00005502) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 1)=( 0.92026160, 0.92026160, -0.00647547, -0.00647547) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 2)=( 1.11849855, 2.03876015, 0.00678748, 0.00031202) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 1)=( -0.33397020, -0.33397020, 0.00114180, 0.00114180) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 2)=( -0.30054090, -0.63451110, -0.00119682, -0.00005502) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 1)=( 3.01966163, 3.01966163, -0.00054475, -0.00054475) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 2)=( 3.37815460, 6.39781623, 0.00057099, 0.00002625) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 1)=( 0.10814964, 0.10814964, 0.00308941, 0.00308941) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 2)=( 0.10006184, 0.20821147, -0.00323827, -0.00014886) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 1)=( 0.98290735, 0.98290735, -0.00647547, -0.00647547) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 2)=( 1.07316254, 2.05606989, 0.00678749, 0.00031202) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 1)=( 0.23945645, 0.23945645, 0.00308941, 0.00308941) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 2)=( 0.00503661, 0.24449306, -0.00323827, -0.00014886) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 1)=( 2.78527790, 2.78527790, -0.01752092, -0.01752092) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 2)=( 3.04487900, 5.83015689, 0.01836515, 0.00084423) ppm + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 Wrote ZORA NMR data to ./ch2_props4_bp.zora_nmrcs @@ -682,43 +579,46 @@ dia1(k,t,iat1,ispin)=( 3, 3, 3, 2)=( 8.84882540, 20.12984367) ppm In dft_zora_Hyperfine:: atomnr( 1)= 1 In dft_zora_Hyperfine:: atomnr( 2)= 2 In dft_zora_Hyperfine:: atomnr( 3)= 3 + starting at time 8.10s CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 12.00000000, 680775029.28673279) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -gFCSD( 1, 1, 1)= 2.17326483 -gFCSD( 1, 1, 2)= -0.62877101 -gFCSD( 1, 1, 3)= 0.39755791 -gFCSD( 1, 2, 1)= -0.62877101 -gFCSD( 1, 2, 2)= 2.95806222 -gFCSD( 1, 2, 3)= 0.12819753 -gFCSD( 1, 3, 1)= 0.39755791 -gFCSD( 1, 3, 2)= 0.12819753 -gFCSD( 1, 3, 3)= 3.42460839 -CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 2,F, 1.00782500, 2118265472.55233526) - Grid integrated density: 8.000000002267 +gFCSD( 1, 1, 1)= 2.17323449 +gFCSD( 1, 1, 2)= -0.62877373 +gFCSD( 1, 1, 3)= 0.39755983 +gFCSD( 1, 2, 1)= -0.62877373 +gFCSD( 1, 2, 2)= 2.95803517 +gFCSD( 1, 2, 3)= 0.12819797 +gFCSD( 1, 3, 1)= 0.39755983 +gFCSD( 1, 3, 2)= 0.12819797 +gFCSD( 1, 3, 3)= 3.42458390 + starting at time 8.24s +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 2,F, 1.00782500, 2118265472.55233502) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -gFCSD( 2, 1, 1)= -0.04569544 -gFCSD( 2, 1, 2)= 0.11347935 -gFCSD( 2, 1, 3)= -0.01135600 -gFCSD( 2, 2, 1)= 0.11347775 -gFCSD( 2, 2, 2)= -0.01959268 -gFCSD( 2, 2, 3)= -0.02237277 -gFCSD( 2, 3, 1)= -0.01135628 -gFCSD( 2, 3, 2)= -0.02237336 -gFCSD( 2, 3, 3)= -0.13031006 -CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 3,F, 1.00782500, 2118265472.55233526) - Grid integrated density: 8.000000002267 +gFCSD( 2, 1, 1)= -0.04568894 +gFCSD( 2, 1, 2)= 0.11347723 +gFCSD( 2, 1, 3)= -0.01135614 +gFCSD( 2, 2, 1)= 0.11347723 +gFCSD( 2, 2, 2)= -0.01958604 +gFCSD( 2, 2, 3)= -0.02237325 +gFCSD( 2, 3, 1)= -0.01135614 +gFCSD( 2, 3, 2)= -0.02237325 +gFCSD( 2, 3, 3)= -0.13030299 + starting at time 8.38s +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 3,F, 1.00782500, 2118265472.55233502) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -gFCSD( 3, 1, 1)= 0.05848501 -gFCSD( 3, 1, 2)= 0.02449085 -gFCSD( 3, 1, 3)= -0.06554985 -gFCSD( 3, 2, 1)= 0.02449245 -gFCSD( 3, 2, 2)= -0.14568457 -gFCSD( 3, 2, 3)= -0.01171889 -gFCSD( 3, 3, 1)= -0.06554957 -gFCSD( 3, 3, 2)= -0.01171830 -gFCSD( 3, 3, 3)= -0.10840022 - Grid integrated density: 8.000000002267 +gFCSD( 3, 1, 1)= 0.05849120 +gFCSD( 3, 1, 2)= 0.02449220 +gFCSD( 3, 1, 3)= -0.06554927 +gFCSD( 3, 2, 1)= 0.02449220 +gFCSD( 3, 2, 2)= -0.14567754 +gFCSD( 3, 2, 3)= -0.01171823 +gFCSD( 3, 3, 1)= -0.06554927 +gFCSD( 3, 3, 2)= -0.01171823 +gFCSD( 3, 3, 3)= -0.10839320 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 Wrote ZORA NMR data to ./ch2_props4_bp.zora_nmrhyp @@ -727,17 +627,17 @@ gFCSD( 3, 3, 3)= -0.10840022 In dft_zora_EPR:: slc_spinpolAO= 0 WARNING: SLC A-B contrib In dft_zora_EPR:: zora:Knucl= F - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( 0.00027732, -0.00010772, 0.00016960, -0.00163959, -0.00146999, -0.01274028, -0.01421028) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( 0.00051407, 0.00005139, 0.00056546, -0.00135718, -0.00079172, 0.00328411, 0.00249239) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( 0.00014240, -0.00029147, -0.00014907, 0.00000832, -0.00014075, -0.00260583, -0.00274657) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( 0.00051405, 0.00005139, 0.00056544, -0.00135722, -0.00079178, 0.00328419, 0.00249241) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( -0.00063023, -0.00002452, -0.00065475, 0.00053778, -0.00011697, -0.01653822, -0.01665519) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( -0.00037470, 0.00013906, -0.00023564, 0.00076740, 0.00053175, -0.00036397, 0.00016779) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( 0.00014240, -0.00029147, -0.00014907, 0.00000831, -0.00014076, -0.00260581, -0.00274657) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( 0.00027733, -0.00010772, 0.00016960, -0.00163961, -0.00147000, -0.01274029, -0.01421029) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( 0.00051407, 0.00005139, 0.00056546, -0.00135717, -0.00079171, 0.00328413, 0.00249242) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( 0.00014240, -0.00029147, -0.00014907, 0.00000831, -0.00014075, -0.00260584, -0.00274659) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( 0.00051404, 0.00005139, 0.00056544, -0.00135722, -0.00079178, 0.00328421, 0.00249243) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( -0.00063022, -0.00002452, -0.00065474, 0.00053776, -0.00011699, -0.01653824, -0.01665523) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( -0.00037470, 0.00013906, -0.00023564, 0.00076740, 0.00053175, -0.00036397, 0.00016778) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( 0.00014240, -0.00029147, -0.00014907, 0.00000831, -0.00014076, -0.00260583, -0.00274659) (q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( -0.00037471, 0.00013906, -0.00023565, 0.00076738, 0.00053173, -0.00036394, 0.00016779) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( 0.00029866, -0.00078864, -0.00048998, -0.00083734, -0.00132732, -0.02045890, -0.02178622) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( 0.00029867, -0.00078864, -0.00048996, -0.00083737, -0.00132734, -0.02045894, -0.02178628) Wrote ZORA NMR data to ./ch2_props4_bp.zora_nmrgshift @@ -746,152 +646,152 @@ In dft_zora_EPR:: slc_spinpolAO= 0 ==> nlist= 3 xyz_EFG( 1)=( -0.01113326, 0.08921179, 0.01984515) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 1, 1, 1, 1)=( -0.17402440, -0.17402440) -zora-efg( 4, 1, 1, 2, 1)=( 0.50509969, 0.33107529) - Grid integrated density: 8.000000002267 +zora-efg( 4, 1, 1, 1, 1)=( -0.17402520, -0.17402520) +zora-efg( 4, 1, 1, 2, 1)=( 0.50510194, 0.33107674) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 1, 2, 1, 2)=( -0.00688235, -0.00688235) -zora-efg( 4, 1, 2, 2, 2)=( -0.11302992, -0.11991227) - Grid integrated density: 8.000000002267 +zora-efg( 4, 1, 2, 1, 2)=( -0.00688260, -0.00688260) +zora-efg( 4, 1, 2, 2, 2)=( -0.11303040, -0.11991301) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 1, 3, 1, 3)=( 0.18090675, 0.18090675) -zora-efg( 4, 1, 3, 2, 3)=( -0.39206977, -0.21116302) - Grid integrated density: 8.000000002267 +zora-efg( 4, 1, 3, 1, 3)=( 0.18090780, 0.18090780) +zora-efg( 4, 1, 3, 2, 3)=( -0.39207153, -0.21116373) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 1, 4, 1, 4)=( -0.14671240, -0.14671240) -zora-efg( 4, 1, 4, 2, 4)=( 0.48243870, 0.33572630) - Grid integrated density: 8.000000002267 +zora-efg( 4, 1, 4, 1, 4)=( -0.14671298, -0.14671298) +zora-efg( 4, 1, 4, 2, 4)=( 0.48244084, 0.33572786) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 1, 5, 1, 5)=( 0.12093732, 0.12093732) -zora-efg( 4, 1, 5, 2, 5)=( -0.27686119, -0.15592388) - Grid integrated density: 8.000000002267 +zora-efg( 4, 1, 5, 1, 5)=( 0.12093799, 0.12093799) +zora-efg( 4, 1, 5, 2, 5)=( -0.27686244, -0.15592444) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 1, 6, 1, 6)=( 0.01365371, 0.01365371) -zora-efg( 4, 1, 6, 2, 6)=( -0.11462115, -0.10096744) +zora-efg( 4, 1, 6, 1, 6)=( 0.01365365, 0.01365365) +zora-efg( 4, 1, 6, 2, 6)=( -0.11462166, -0.10096800) xyz_EFG( 2)=( 1.31962754, 1.63258778, -0.19984535) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 2, 1, 1, 7)=( 0.08881734, 0.08881734) -zora-efg( 4, 2, 1, 2, 7)=( 0.06931155, 0.15812889) - Grid integrated density: 8.000000002267 +zora-efg( 4, 2, 1, 1, 7)=( 0.08881724, 0.08881724) +zora-efg( 4, 2, 1, 2, 7)=( 0.06931169, 0.15812893) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 2, 2, 1, 8)=( 0.20927873, 0.20927873) -zora-efg( 4, 2, 2, 2, 8)=( 0.16367041, 0.37294914) - Grid integrated density: 8.000000002267 +zora-efg( 4, 2, 2, 1, 8)=( 0.20927900, 0.20927900) +zora-efg( 4, 2, 2, 2, 8)=( 0.16367078, 0.37294979) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 2, 3, 1, 9)=( -0.29809607, -0.29809607) -zora-efg( 4, 2, 3, 2, 9)=( -0.23298196, -0.53107803) - Grid integrated density: 8.000000002267 +zora-efg( 4, 2, 3, 1, 9)=( -0.29809625, -0.29809625) +zora-efg( 4, 2, 3, 2, 9)=( -0.23298247, -0.53107872) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 2, 4, 1, 10)=( 0.46331425, 0.46331425) -zora-efg( 4, 2, 4, 2, 10)=( 0.34982907, 0.81314332) - Grid integrated density: 8.000000002267 +zora-efg( 4, 2, 4, 1, 10)=( 0.46331450, 0.46331450) +zora-efg( 4, 2, 4, 2, 10)=( 0.34982984, 0.81314434) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 2, 5, 1, 11)=( -0.06496077, -0.06496077) -zora-efg( 4, 2, 5, 2, 11)=( -0.05360384, -0.11856460) - Grid integrated density: 8.000000002267 +zora-efg( 4, 2, 5, 1, 11)=( -0.06496074, -0.06496074) +zora-efg( 4, 2, 5, 2, 11)=( -0.05360395, -0.11856470) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 2, 6, 1, 12)=( -0.08002488, -0.08002488) -zora-efg( 4, 2, 6, 2, 12)=( -0.05765025, -0.13767513) +zora-efg( 4, 2, 6, 1, 12)=( -0.08002489, -0.08002489) +zora-efg( 4, 2, 6, 2, 12)=( -0.05765038, -0.13767527) xyz_EFG( 3)=( -1.93544145, -0.12075430, 0.69401801) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 1, 1, 13)=( 0.51586246, 0.51586246) -zora-efg( 4, 3, 1, 2, 13)=( 0.39217054, 0.90803300) - Grid integrated density: 8.000000002267 +zora-efg( 4, 3, 1, 1, 13)=( 0.51586277, 0.51586277) +zora-efg( 4, 3, 1, 2, 13)=( 0.39217141, 0.90803418) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 2, 1, 14)=( -0.30759148, -0.30759148) -zora-efg( 4, 3, 2, 2, 14)=( -0.22710222, -0.53469370) - Grid integrated density: 8.000000002267 +zora-efg( 4, 3, 2, 1, 14)=( -0.30759170, -0.30759170) +zora-efg( 4, 3, 2, 2, 14)=( -0.22710272, -0.53469442) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 3, 1, 15)=( -0.20827098, -0.20827098) -zora-efg( 4, 3, 3, 2, 15)=( -0.16506832, -0.37333930) - Grid integrated density: 8.000000002267 +zora-efg( 4, 3, 3, 1, 15)=( -0.20827107, -0.20827107) +zora-efg( 4, 3, 3, 2, 15)=( -0.16506869, -0.37333975) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 4, 1, 16)=( 0.09853670, 0.09853670) -zora-efg( 4, 3, 4, 2, 16)=( 0.07404282, 0.17257952) - Grid integrated density: 8.000000002267 +zora-efg( 4, 3, 4, 1, 16)=( 0.09853661, 0.09853661) +zora-efg( 4, 3, 4, 2, 16)=( 0.07404297, 0.17257958) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 5, 1, 17)=( -0.28710138, -0.28710138) -zora-efg( 4, 3, 5, 2, 17)=( -0.22154820, -0.50864957) - Grid integrated density: 8.000000002267 +zora-efg( 4, 3, 5, 1, 17)=( -0.28710157, -0.28710157) +zora-efg( 4, 3, 5, 2, 17)=( -0.22154869, -0.50865025) + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 6, 1, 18)=( -0.03635100, -0.03635100) -zora-efg( 4, 3, 6, 2, 18)=( -0.02463137, -0.06098238) +zora-efg( 4, 3, 6, 1, 18)=( -0.03635098, -0.03635098) +zora-efg( 4, 3, 6, 2, 18)=( -0.02463143, -0.06098240) xyz_EFG( 1)=( -0.01113326, 0.08921179, 0.01984515) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 1, 1, 1, 19)=( 0.00004142, 0.00004142) zora-efg( 3, 1, 1, 2, 19)=( -0.00003578, 0.00000564) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 1, 2, 1, 20)=( -0.00000180, -0.00000180) zora-efg( 3, 1, 2, 2, 20)=( 0.00001070, 0.00000890) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 1, 3, 1, 21)=( -0.00003962, -0.00003962) zora-efg( 3, 1, 3, 2, 21)=( 0.00002508, -0.00001454) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 1, 4, 1, 22)=( 0.00003638, 0.00003638) zora-efg( 3, 1, 4, 2, 22)=( -0.00003532, 0.00000106) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 1, 5, 1, 23)=( -0.00002687, -0.00002687) zora-efg( 3, 1, 5, 2, 23)=( 0.00001811, -0.00000876) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 1, 6, 1, 24)=( -0.00000519, -0.00000519) zora-efg( 3, 1, 6, 2, 24)=( 0.00000964, 0.00000445) xyz_EFG( 2)=( 1.31962754, 1.63258778, -0.19984535) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 2, 1, 1, 25)=( 0.00001474, 0.00001474) zora-efg( 3, 2, 1, 2, 25)=( 0.00001434, 0.00002907) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 2, 2, 1, 26)=( 0.00004082, 0.00004082) zora-efg( 3, 2, 2, 2, 26)=( 0.00003554, 0.00007636) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 2, 3, 1, 27)=( -0.00005555, -0.00005555) zora-efg( 3, 2, 3, 2, 27)=( -0.00004988, -0.00010543) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 2, 4, 1, 28)=( 0.00008423, 0.00008423) zora-efg( 3, 2, 4, 2, 28)=( 0.00007582, 0.00016005) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 2, 5, 1, 29)=( -0.00001185, -0.00001185) zora-efg( 3, 2, 5, 2, 29)=( -0.00001105, -0.00002290) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 2, 6, 1, 30)=( -0.00001379, -0.00001379) zora-efg( 3, 2, 6, 2, 30)=( -0.00001263, -0.00002643) xyz_EFG( 3)=( -1.93544145, -0.12075430, 0.69401801) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 1, 1, 31)=( 0.00009451, 0.00009451) zora-efg( 3, 3, 1, 2, 31)=( 0.00008487, 0.00017938) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 2, 1, 32)=( -0.00005574, -0.00005574) zora-efg( 3, 3, 2, 2, 32)=( -0.00004983, -0.00010556) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 3, 1, 33)=( -0.00003877, -0.00003877) zora-efg( 3, 3, 3, 2, 33)=( -0.00003504, -0.00007381) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 4, 1, 34)=( 0.00001608, 0.00001608) zora-efg( 3, 3, 4, 2, 34)=( 0.00001558, 0.00003165) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 5, 1, 35)=( -0.00005334, -0.00005334) zora-efg( 3, 3, 5, 2, 35)=( -0.00004774, -0.00010108) - Grid integrated density: 8.000000002267 + Grid integrated density: 8.000000002321 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 6, 1, 36)=( -0.00000563, -0.00000563) zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) @@ -900,278 +800,512 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) - Total DFT energy = -39.177318716812 - One electron energy = -63.920923857705 - Coulomb energy = 24.708999714803 - Exchange-Corr. energy = -6.082732226615 + Total DFT energy = -39.177318716816 + One electron energy = -63.920913267343 + Coulomb energy = 24.708987888286 + Exchange-Corr. energy = -6.082730990463 Nuclear repulsion energy = 6.117337652705 - Scaling correction = 0.008526237785 + Scaling correction = 0.008526241094 - Numeric. integr. density = 7.999999999954 + Numeric. integr. density = 8.000000000037 - Total iterative time = 88.0s + Total iterative time = 14.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-9.948333D+00 + Vector 1 Occ=1.000000D+00 E=-9.948336D+00 MO Center= -5.9D-03, 4.7D-02, 1.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565788 1 C s 2 0.455976 1 C s + 6 0.026947 1 C s - Vector 2 Occ=1.000000D+00 E=-6.135653D-01 + Vector 2 Occ=1.000000D+00 E=-6.135660D-01 MO Center= -7.4D-02, 2.0D-01, 6.2D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.507918 1 C s 10 0.364956 1 C s - 2 -0.179594 1 C s + 2 -0.179595 1 C s 1 -0.116622 1 C s + 20 0.106226 2 H s 23 0.106213 3 H s + 21 0.096613 2 H s 24 0.096605 3 H s + 8 0.042385 1 C py 4 0.025109 1 C py - Vector 3 Occ=1.000000D+00 E=-4.135261D-01 + Vector 3 Occ=1.000000D+00 E=-4.135267D-01 MO Center= -8.3D-02, 2.2D-01, 7.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.277217 1 C px 21 0.190319 2 H s 24 -0.190328 3 H s 3 0.181612 1 C px 20 0.153684 2 H s 23 -0.153687 3 H s + 8 0.149328 1 C py 11 0.149852 1 C px + 4 0.097830 1 C py 12 0.080720 1 C py - Vector 4 Occ=1.000000D+00 E=-2.368505D-01 + Vector 4 Occ=1.000000D+00 E=-2.368516D-01 MO Center= 6.4D-02, -1.1D-01, -4.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.363958 1 C py 8 0.348624 1 C py - 10 -0.272255 1 C s 4 0.230118 1 C py + 12 0.363957 1 C py 8 0.348625 1 C py + 10 -0.272254 1 C s 4 0.230119 1 C py 6 -0.165256 1 C s 11 -0.161986 1 C px - 7 -0.155163 1 C px + 7 -0.155163 1 C px 13 0.124043 1 C pz + 9 0.118818 1 C pz 3 -0.102418 1 C px - Vector 5 Occ=1.000000D+00 E=-2.058844D-01 + Vector 5 Occ=1.000000D+00 E=-2.058854D-01 MO Center= -7.7D-03, 5.1D-02, 1.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.457743 1 C pz 9 0.397339 1 C pz + 13 0.457742 1 C pz 9 0.397339 1 C pz 5 0.261014 1 C pz 11 0.169175 1 C px + 7 0.146851 1 C px 3 0.096467 1 C px + 12 -0.080712 1 C py 8 -0.070062 1 C py + 4 -0.046024 1 C py - Vector 6 Occ=0.000000D+00 E= 3.771723D-02 + Vector 6 Occ=0.000000D+00 E= 3.771693D-02 MO Center= -1.8D-01, 4.5D-01, 1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.658718 1 C s 22 -1.155286 2 H s - 25 -1.155430 3 H s 12 0.366830 1 C py - 6 0.289162 1 C s 11 -0.163337 1 C px - 21 -0.163583 2 H s 24 -0.163607 3 H s + 10 1.658717 1 C s 22 -1.155286 2 H s + 25 -1.155429 3 H s 12 0.366831 1 C py + 6 0.289162 1 C s 11 -0.163338 1 C px + 21 -0.163584 2 H s 24 -0.163608 3 H s + 13 0.125049 1 C pz 8 0.108351 1 C py - Vector 7 Occ=0.000000D+00 E= 1.001822D-01 + Vector 7 Occ=0.000000D+00 E= 1.001819D-01 MO Center= -2.6D-01, 6.1D-01, 2.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.678821 2 H s 25 -1.678561 3 H s + 22 1.678820 2 H s 25 -1.678560 3 H s 11 -0.964044 1 C px 12 -0.519312 1 C py 13 0.264727 1 C pz 7 -0.227155 1 C px - 3 -0.152957 1 C px + 3 -0.152957 1 C px 8 -0.122359 1 C py + 4 -0.082393 1 C py 21 0.078392 2 H s - Vector 8 Occ=0.000000D+00 E= 2.318720D-01 + Vector 8 Occ=0.000000D+00 E= 2.318717D-01 MO Center= -2.7D-01, 6.4D-01, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.061150 2 H s 24 1.061222 3 H s - 10 -0.957264 1 C s 12 -0.472420 1 C py - 22 -0.441731 2 H s 25 -0.441984 3 H s + 10 -0.957262 1 C s 12 -0.472420 1 C py + 22 -0.441732 2 H s 25 -0.441985 3 H s 11 0.210211 1 C px 13 -0.160991 1 C pz + 20 0.115900 2 H s 23 0.115911 3 H s - Vector 9 Occ=0.000000D+00 E= 3.313416D-01 + Vector 9 Occ=0.000000D+00 E= 3.313412D-01 MO Center= 1.4D-01, -2.9D-01, -1.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.713335 1 C px 21 -1.264440 2 H s - 24 1.264327 3 H s 12 0.923059 1 C py - 13 -0.470463 1 C pz 22 -0.172473 2 H s - 25 0.172342 3 H s + 11 1.713333 1 C px 21 -1.264440 2 H s + 24 1.264326 3 H s 12 0.923058 1 C py + 13 -0.470462 1 C pz 22 -0.172471 2 H s + 25 0.172340 3 H s 20 -0.068210 2 H s + 23 0.068207 3 H s 15 -0.062141 1 C dxy - Vector 10 Occ=0.000000D+00 E= 3.607847D-01 + Vector 10 Occ=0.000000D+00 E= 3.607839D-01 MO Center= 1.8D-01, -3.7D-01, -1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.944971 1 C py 8 -0.733490 1 C py - 10 -0.509091 1 C s 11 -0.420769 1 C px - 6 0.343369 1 C s 7 0.326449 1 C px + 12 0.944971 1 C py 8 -0.733489 1 C py + 10 -0.509095 1 C s 11 -0.420768 1 C px + 6 0.343371 1 C s 7 0.326449 1 C px 13 0.322134 1 C pz 9 -0.249985 1 C pz - 4 -0.219348 1 C py + 4 -0.219348 1 C py 21 0.105126 2 H s - Vector 11 Occ=0.000000D+00 E= 3.609105D-01 + Vector 11 Occ=0.000000D+00 E= 3.609097D-01 MO Center= -5.9D-03, 4.7D-02, 1.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.075301 1 C pz 9 -0.797421 1 C pz + 13 1.075302 1 C pz 9 -0.797421 1 C pz 11 0.397415 1 C px 7 -0.294715 1 C px 5 -0.240147 1 C pz 12 -0.189605 1 C py + 8 0.140607 1 C py 3 -0.088755 1 C px + 4 0.042344 1 C py - Vector 12 Occ=0.000000D+00 E= 5.434468D-01 + Vector 12 Occ=0.000000D+00 E= 5.434462D-01 MO Center= -1.0D-01, 2.6D-01, 8.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.736304 1 C px 22 -1.703117 2 H s - 25 1.704559 3 H s 12 0.934869 1 C py - 7 -0.908128 1 C px 8 -0.489008 1 C py - 13 -0.476870 1 C pz 21 0.429330 2 H s - 24 -0.429440 3 H s 9 0.249405 1 C pz + 11 1.736306 1 C px 22 -1.703118 2 H s + 25 1.704560 3 H s 12 0.934870 1 C py + 7 -0.908127 1 C px 8 -0.489007 1 C py + 13 -0.476870 1 C pz 21 0.429328 2 H s + 24 -0.429439 3 H s 9 0.249405 1 C pz - Vector 13 Occ=0.000000D+00 E= 5.569231D-01 + Vector 13 Occ=0.000000D+00 E= 5.569227D-01 MO Center= -1.7D-01, 4.2D-01, 1.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.765666 1 C s 6 -1.617528 1 C s - 22 -1.367322 2 H s 25 -1.365352 3 H s - 12 0.585677 1 C py 19 -0.283481 1 C dzz - 17 -0.276271 1 C dyy 14 -0.269203 1 C dxx - 11 -0.259494 1 C px 8 -0.253570 1 C py + 22 -1.367322 2 H s 25 -1.365353 3 H s + 12 0.585678 1 C py 19 -0.283481 1 C dzz + 17 -0.276270 1 C dyy 14 -0.269203 1 C dxx + 11 -0.259495 1 C px 8 -0.253571 1 C py - Vector 14 Occ=0.000000D+00 E= 1.175687D+00 + Vector 14 Occ=0.000000D+00 E= 1.175686D+00 MO Center= -5.9D-03, 4.7D-02, 1.1D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.232420 1 C dxz 18 0.805319 1 C dyz 14 0.506931 1 C dxx 19 -0.376642 1 C dzz + 17 -0.130289 1 C dyy 15 0.031235 1 C dxy - Vector 15 Occ=0.000000D+00 E= 1.205399D+00 + Vector 15 Occ=0.000000D+00 E= 1.205398D+00 MO Center= -5.2D-03, 4.6D-02, 9.9D-03, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.762176 1 C dyz 15 0.720813 1 C dxy - 17 -0.658955 1 C dyy 16 0.609697 1 C dxz - 19 0.567019 1 C dzz + 18 -0.762176 1 C dyz 15 0.720812 1 C dxy + 17 -0.658955 1 C dyy 16 0.609698 1 C dxz + 19 0.567019 1 C dzz 14 0.093990 1 C dxx + 10 0.060457 1 C s 21 -0.060259 2 H s + 24 -0.060271 3 H s 12 0.028679 1 C py + + Vector 16 Occ=0.000000D+00 E= 1.208479D+00 + MO Center= -5.2D-03, 4.6D-02, 1.0D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.314037 1 C dyz 15 0.626430 1 C dxy + 19 0.476509 1 C dzz 16 -0.446191 1 C dxz + 17 -0.246515 1 C dyy 14 -0.229993 1 C dxx + + Vector 17 Occ=0.000000D+00 E= 1.405005D+00 + MO Center= -1.0D-01, 2.6D-01, 8.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.306896 2 H s 24 1.307396 3 H s + 15 -1.131745 1 C dxy 10 -0.819828 1 C s + 16 0.783382 1 C dxz 14 -0.674502 1 C dxx + 19 0.527432 1 C dzz 20 -0.316370 2 H s + 23 -0.316449 3 H s 12 -0.299886 1 C py + + Vector 18 Occ=0.000000D+00 E= 1.422402D+00 + MO Center= 1.3D-03, 3.1D-02, 5.0D-03, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.245554 2 H s 24 -1.244850 3 H s + 15 -1.086921 1 C dxy 11 -1.010568 1 C px + 17 -0.769910 1 C dyy 16 -0.661646 1 C dxz + 14 0.635986 1 C dxx 12 -0.544457 1 C py + 13 0.277488 1 C pz 20 -0.196101 2 H s + + Vector 19 Occ=0.000000D+00 E= 2.138846D+00 + MO Center= -1.4D-01, 3.6D-01, 1.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.248244 2 H s 24 -1.248552 3 H s + 20 -0.924868 2 H s 23 0.925129 3 H s + 22 -0.794617 2 H s 25 0.794797 3 H s + 7 -0.691835 1 C px 3 0.523644 1 C px + 8 -0.372587 1 C py 11 0.318990 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.250464D+00 + MO Center= -1.0D-01, 2.6D-01, 8.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.944741 2 H s 24 0.944480 3 H s + 20 -0.905282 2 H s 23 -0.905056 3 H s + 10 0.844988 1 C s 19 -0.575960 1 C dzz + 22 -0.576740 2 H s 25 -0.576536 3 H s + 8 -0.563914 1 C py 15 0.562104 1 C dxy + + Vector 21 Occ=0.000000D+00 E= 2.467508D+00 + MO Center= -4.7D-03, 4.5D-02, 9.6D-03, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.355237 1 C pz 5 -1.207548 1 C pz + 13 -0.551812 1 C pz 7 0.500875 1 C px + 3 -0.446292 1 C px 8 -0.238965 1 C py + 4 0.212923 1 C py 11 -0.203942 1 C px + 12 0.097299 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.513970D+00 + MO Center= 1.0D-01, -1.9D-01, -7.2D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.053057 1 C py 4 -0.938475 1 C py + 6 0.906233 1 C s 10 0.880993 1 C s + 19 -0.778672 1 C dzz 17 -0.693369 1 C dyy + 14 -0.544890 1 C dxx 7 -0.468713 1 C px + 3 0.417721 1 C px 12 -0.380450 1 C py + + Vector 23 Occ=0.000000D+00 E= 2.860478D+00 + MO Center= -1.0D-01, 2.7D-01, 8.6D-02, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.879668 1 C s 6 1.817816 1 C s + 14 -1.517522 1 C dxx 17 -1.315487 1 C dyy + 19 -1.189589 1 C dzz 8 -0.567284 1 C py + 2 -0.537736 1 C s 20 0.524193 2 H s + 23 0.524459 3 H s 4 0.423694 1 C py + + Vector 24 Occ=0.000000D+00 E= 2.942011D+00 + MO Center= -4.6D-02, 1.4D-01, 4.1D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.418165 1 C px 3 -1.048423 1 C px + 11 -0.903474 1 C px 8 0.764095 1 C py + 20 -0.660416 2 H s 23 0.660100 3 H s + 4 -0.564870 1 C py 12 -0.486767 1 C py + 9 -0.389402 1 C pz 22 0.381027 2 H s + + Vector 25 Occ=0.000000D+00 E= 2.588604D+01 + MO Center= -6.3D-03, 4.8D-02, 1.1D-02, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.547061 1 C s 1 -2.105357 1 C s + 6 -1.122477 1 C s 10 -0.619415 1 C s + 14 0.608694 1 C dxx 17 0.593175 1 C dyy + 19 0.583358 1 C dzz 22 0.161628 2 H s + 25 0.161611 3 H s 12 -0.051135 1 C py DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-9.920880D+00 + Vector 1 Occ=1.000000D+00 E=-9.920883D+00 MO Center= -5.9D-03, 4.7D-02, 1.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.567120 1 C s 2 0.456695 1 C s - Vector 2 Occ=1.000000D+00 E=-5.506308D-01 + Vector 2 Occ=1.000000D+00 E=-5.506317D-01 MO Center= -1.0D-01, 2.6D-01, 8.4D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.443709 1 C s 10 0.308259 1 C s - 2 -0.162318 1 C s + 6 0.443711 1 C s 10 0.308260 1 C s + 2 -0.162318 1 C s 21 0.133278 2 H s + 24 0.133265 3 H s 20 0.119538 2 H s + 23 0.119521 3 H s 1 -0.107567 1 C s + 8 0.072556 1 C py 15 0.048000 1 C dxy - Vector 3 Occ=1.000000D+00 E=-3.945738D-01 + Vector 3 Occ=1.000000D+00 E=-3.945742D-01 MO Center= -9.3D-02, 2.4D-01, 7.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.255498 1 C px 21 0.214423 2 H s - 24 -0.214439 3 H s 3 0.173085 1 C px + 7 0.255499 1 C px 21 0.214422 2 H s + 24 -0.214438 3 H s 3 0.173086 1 C px 20 0.160853 2 H s 23 -0.160860 3 H s + 8 0.137624 1 C py 11 0.125191 1 C px + 22 0.097840 2 H s 25 -0.097849 3 H s - Vector 4 Occ=0.000000D+00 E=-1.100760D-01 + Vector 4 Occ=0.000000D+00 E=-1.100769D-01 MO Center= 9.3D-02, -1.8D-01, -6.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.441368 1 C py 10 -0.388414 1 C s - 8 0.269613 1 C py 4 0.205744 1 C py - 11 -0.196432 1 C px 6 -0.168024 1 C s - 13 0.150424 1 C pz + 12 0.441368 1 C py 10 -0.388410 1 C s + 8 0.269614 1 C py 4 0.205744 1 C py + 11 -0.196432 1 C px 6 -0.168023 1 C s + 13 0.150424 1 C pz 7 -0.119995 1 C px + 21 0.097471 2 H s 24 0.097477 3 H s - Vector 5 Occ=0.000000D+00 E=-8.574691D-02 + Vector 5 Occ=0.000000D+00 E=-8.574801D-02 MO Center= -1.3D-02, 6.3D-02, 1.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.556198 1 C pz 9 0.320994 1 C pz - 5 0.237088 1 C pz 11 0.205563 1 C px + 13 0.556197 1 C pz 9 0.320995 1 C pz + 5 0.237089 1 C pz 11 0.205562 1 C px + 7 0.118635 1 C px 12 -0.098072 1 C py + 3 0.087624 1 C px 8 -0.056600 1 C py + 4 -0.041805 1 C py 18 0.035330 1 C dyz - Vector 6 Occ=0.000000D+00 E= 5.671656D-02 + Vector 6 Occ=0.000000D+00 E= 5.671645D-02 MO Center= -1.9D-01, 4.6D-01, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.789884 1 C s 22 -1.219964 2 H s - 25 -1.220107 3 H s 12 0.379759 1 C py - 6 0.240478 1 C s 11 -0.169089 1 C px + 10 1.789882 1 C s 22 -1.219963 2 H s + 25 -1.220106 3 H s 12 0.379757 1 C py + 6 0.240479 1 C s 11 -0.169088 1 C px + 13 0.129454 1 C pz 21 -0.126033 2 H s + 24 -0.126045 3 H s 8 0.107698 1 C py - Vector 7 Occ=0.000000D+00 E= 1.105480D-01 + Vector 7 Occ=0.000000D+00 E= 1.105479D-01 MO Center= -2.6D-01, 6.2D-01, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.716331 2 H s 25 -1.716080 3 H s - 11 -0.957619 1 C px 12 -0.515850 1 C py + 22 1.716330 2 H s 25 -1.716078 3 H s + 11 -0.957618 1 C px 12 -0.515849 1 C py 13 0.262963 1 C pz 7 -0.207689 1 C px + 3 -0.148597 1 C px 8 -0.111874 1 C py + 4 -0.080044 1 C py 9 0.057032 1 C pz - Vector 8 Occ=0.000000D+00 E= 2.629599D-01 + Vector 8 Occ=0.000000D+00 E= 2.629601D-01 MO Center= -2.7D-01, 6.4D-01, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.080188 2 H s 24 1.080297 3 H s - 10 -0.934244 1 C s 12 -0.467642 1 C py - 22 -0.438655 2 H s 25 -0.438881 3 H s + 10 -0.934246 1 C s 12 -0.467641 1 C py + 22 -0.438654 2 H s 25 -0.438881 3 H s 11 0.208117 1 C px 13 -0.159375 1 C pz + 20 0.119059 2 H s 23 0.119072 3 H s - Vector 9 Occ=0.000000D+00 E= 3.628866D-01 + Vector 9 Occ=0.000000D+00 E= 3.628865D-01 MO Center= 1.5D-01, -3.0D-01, -1.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.762882 1 C px 21 -1.276045 2 H s - 24 1.275889 3 H s 12 0.949697 1 C py - 13 -0.484078 1 C pz 22 -0.234076 2 H s - 25 0.233962 3 H s + 11 1.762883 1 C px 21 -1.276045 2 H s + 24 1.275888 3 H s 12 0.949697 1 C py + 13 -0.484078 1 C pz 22 -0.234078 2 H s + 25 0.233963 3 H s 20 -0.068033 2 H s + 23 0.068025 3 H s 7 0.065475 1 C px - Vector 10 Occ=0.000000D+00 E= 4.512173D-01 + Vector 10 Occ=0.000000D+00 E= 4.512163D-01 MO Center= -6.5D-03, 4.9D-02, 1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.034840 1 C pz 9 -0.848289 1 C pz - 11 0.382461 1 C px 7 -0.313515 1 C px + 13 1.034841 1 C pz 9 -0.848288 1 C pz + 11 0.382462 1 C px 7 -0.313515 1 C px 5 -0.247767 1 C pz 12 -0.182470 1 C py + 8 0.149576 1 C py 3 -0.091571 1 C px + 4 0.043688 1 C py - Vector 11 Occ=0.000000D+00 E= 4.537898D-01 + Vector 11 Occ=0.000000D+00 E= 4.537888D-01 MO Center= 1.4D-01, -2.9D-01, -1.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.965708 1 C py 8 -0.794319 1 C py - 11 -0.429909 1 C px 7 0.353533 1 C px - 13 0.329168 1 C pz 9 -0.270720 1 C pz - 4 -0.230640 1 C py 6 0.208319 1 C s - 22 -0.181248 2 H s 25 -0.181307 3 H s + 12 0.965709 1 C py 8 -0.794318 1 C py + 11 -0.429910 1 C px 7 0.353533 1 C px + 13 0.329169 1 C pz 9 -0.270720 1 C pz + 4 -0.230640 1 C py 6 0.208318 1 C s + 22 -0.181249 2 H s 25 -0.181308 3 H s - Vector 12 Occ=0.000000D+00 E= 5.683801D-01 + Vector 12 Occ=0.000000D+00 E= 5.683794D-01 MO Center= -9.7D-02, 2.5D-01, 8.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.698989 1 C px 22 -1.660954 2 H s - 25 1.661375 3 H s 7 -0.927833 1 C px - 12 0.915058 1 C py 8 -0.499757 1 C py - 13 -0.466571 1 C pz 21 0.448025 2 H s - 24 -0.447992 3 H s 9 0.254792 1 C pz + 11 1.698988 1 C px 22 -1.660955 2 H s + 25 1.661377 3 H s 7 -0.927831 1 C px + 12 0.915057 1 C py 8 -0.499757 1 C py + 13 -0.466571 1 C pz 21 0.448026 2 H s + 24 -0.447993 3 H s 9 0.254792 1 C pz - Vector 13 Occ=0.000000D+00 E= 6.061370D-01 + Vector 13 Occ=0.000000D+00 E= 6.061364D-01 MO Center= -1.4D-01, 3.6D-01, 1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.749462 1 C s 6 -1.639525 1 C s - 22 -1.306088 2 H s 25 -1.305369 3 H s - 12 0.500295 1 C py 14 -0.311450 1 C dxx - 17 -0.296337 1 C dyy 19 -0.287079 1 C dzz - 11 -0.222278 1 C px 8 -0.192893 1 C py + 10 3.749463 1 C s 6 -1.639525 1 C s + 22 -1.306089 2 H s 25 -1.305369 3 H s + 12 0.500294 1 C py 14 -0.311449 1 C dxx + 17 -0.296336 1 C dyy 19 -0.287078 1 C dzz + 11 -0.222278 1 C px 8 -0.192892 1 C py - Vector 14 Occ=0.000000D+00 E= 1.249491D+00 + Vector 14 Occ=0.000000D+00 E= 1.249490D+00 MO Center= -5.9D-03, 4.7D-02, 1.1D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.232433 1 C dxz 18 0.805282 1 C dyz 14 0.506937 1 C dxx 19 -0.376655 1 C dzz + 17 -0.130282 1 C dyy 15 0.031218 1 C dxy - Vector 15 Occ=0.000000D+00 E= 1.346448D+00 + Vector 15 Occ=0.000000D+00 E= 1.346447D+00 MO Center= -2.5D-03, 4.0D-02, 7.9D-03, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.866049 1 C dxy 18 -0.780372 1 C dyz - 17 -0.654989 1 C dyy 16 0.498087 1 C dxz - 19 0.489394 1 C dzz 21 -0.240681 2 H s - 24 -0.240699 3 H s 10 0.189475 1 C s - 14 0.182985 1 C dxx + 15 0.866048 1 C dxy 18 -0.780372 1 C dyz + 17 -0.654989 1 C dyy 16 0.498088 1 C dxz + 19 0.489395 1 C dzz 21 -0.240680 2 H s + 24 -0.240698 3 H s 10 0.189474 1 C s + 14 0.182984 1 C dxx 12 0.066133 1 C py + + Vector 16 Occ=0.000000D+00 E= 1.355670D+00 + MO Center= -5.3D-04, 3.5D-02, 6.4D-03, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.313273 1 C dyz 15 0.626056 1 C dxy + 19 0.476213 1 C dzz 16 -0.445890 1 C dxz + 17 -0.246372 1 C dyy 14 -0.229842 1 C dxx + 5 -0.030847 1 C pz + + Vector 17 Occ=0.000000D+00 E= 1.461544D+00 + MO Center= -1.0D-01, 2.6D-01, 8.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.305492 2 H s 24 1.305906 3 H s + 15 -0.996880 1 C dxy 16 0.840479 1 C dxz + 10 -0.817277 1 C s 14 -0.646618 1 C dxx + 19 0.580162 1 C dzz 20 -0.355811 2 H s + 23 -0.355888 3 H s 12 -0.287325 1 C py + + Vector 18 Occ=0.000000D+00 E= 1.479086D+00 + MO Center= 3.1D-03, 2.7D-02, 3.7D-03, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.256423 2 H s 24 -1.255822 3 H s + 15 -1.077357 1 C dxy 11 -1.000035 1 C px + 17 -0.763194 1 C dyy 16 -0.655884 1 C dxz + 14 0.630457 1 C dxx 12 -0.538766 1 C py + 13 0.274599 1 C pz 20 -0.227629 2 H s + + Vector 19 Occ=0.000000D+00 E= 2.153520D+00 + MO Center= -1.4D-01, 3.5D-01, 1.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.221055 2 H s 24 -1.221346 3 H s + 20 -0.924248 2 H s 23 0.924500 3 H s + 22 -0.785576 2 H s 25 0.785745 3 H s + 7 -0.670152 1 C px 3 0.513534 1 C px + 8 -0.360918 1 C py 15 0.331322 1 C dxy + + Vector 20 Occ=0.000000D+00 E= 2.282807D+00 + MO Center= -9.8D-02, 2.5D-01, 8.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.920818 2 H s 21 0.924583 2 H s + 23 -0.920602 3 H s 24 0.924347 3 H s + 10 0.876746 1 C s 19 -0.621538 1 C dzz + 15 0.615587 1 C dxy 22 -0.572049 2 H s + 25 -0.571853 3 H s 8 -0.477924 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.584326D+00 + MO Center= -3.5D-03, 4.2D-02, 8.7D-03, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.344578 1 C pz 5 -1.210595 1 C pz + 13 -0.538627 1 C pz 7 0.496936 1 C px + 3 -0.447418 1 C px 8 -0.237085 1 C py + 4 0.213460 1 C py 11 -0.199068 1 C px + 12 0.094974 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.638687D+00 + MO Center= 9.7D-02, -1.8D-01, -6.9D-02, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.110689 1 C py 4 -0.992291 1 C py + 6 0.793560 1 C s 10 0.703149 1 C s + 19 -0.671245 1 C dzz 17 -0.594225 1 C dyy + 7 -0.494371 1 C px 3 0.441678 1 C px + 14 -0.440658 1 C dxx 12 -0.403978 1 C py + + Vector 23 Occ=0.000000D+00 E= 2.934858D+00 + MO Center= -9.5D-02, 2.5D-01, 7.9D-02, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.909233 1 C s 6 1.892101 1 C s + 14 -1.546560 1 C dxx 17 -1.356739 1 C dyy + 19 -1.239652 1 C dzz 2 -0.556949 1 C s + 8 -0.513265 1 C py 20 0.484941 2 H s + 23 0.485487 3 H s 22 -0.415097 2 H s + + Vector 24 Occ=0.000000D+00 E= 2.975847D+00 + MO Center= -4.5D-02, 1.4D-01, 4.1D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.422736 1 C px 3 -1.054124 1 C px + 11 -0.898815 1 C px 8 0.766691 1 C py + 20 -0.650372 2 H s 23 0.649856 3 H s + 4 -0.568037 1 C py 12 -0.484342 1 C py + 9 -0.390633 1 C pz 22 0.384292 2 H s + + Vector 25 Occ=0.000000D+00 E= 2.593458D+01 + MO Center= -6.3D-03, 4.8D-02, 1.1D-02, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.548008 1 C s 1 -2.104832 1 C s + 6 -1.125885 1 C s 10 -0.619261 1 C s + 14 0.610160 1 C dxx 17 0.594248 1 C dyy + 19 0.584238 1 C dzz 22 0.161600 2 H s + 25 0.161583 3 H s 12 -0.051154 1 C py alpha - beta orbital overlaps @@ -1213,18 +1347,18 @@ zora-efg( 3, 3, 6, 2, 36)=( -0.00000542, -0.00001105) L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -3.000000 8.000000 + 0 0 0 0 -0.000000 -5.000000 -3.000000 8.000000 - 1 1 0 0 -0.102996 0.200507 0.379110 -0.682613 - 1 0 1 0 0.231419 -0.771398 -1.044287 2.047104 - 1 0 0 1 0.078871 -0.210123 -0.324250 0.613244 + 1 1 0 0 -0.102997 0.200507 0.379109 -0.682613 + 1 0 1 0 0.231422 -0.771397 -1.044285 2.047104 + 1 0 0 1 0.078872 -0.210123 -0.324249 0.613244 - 2 2 0 0 -4.683156 -5.986659 -4.184591 5.488094 - 2 1 1 0 0.571698 -0.584064 -1.226400 2.382161 - 2 1 0 1 -0.427990 0.382712 0.797576 -1.608278 - 2 0 2 0 -5.340479 -5.321631 -2.746525 2.727677 - 2 0 1 1 -0.074909 0.101400 0.223139 -0.399448 - 2 0 0 2 -5.968969 -4.796053 -1.696878 0.523962 + 2 2 0 0 -4.683138 -5.986654 -4.184578 5.488094 + 2 1 1 0 0.571702 -0.584065 -1.226394 2.382161 + 2 1 0 1 -0.427993 0.382712 0.797573 -1.608278 + 2 0 2 0 -5.340467 -5.321626 -2.746518 2.727677 + 2 0 1 1 -0.074910 0.101400 0.223138 -0.399448 + 2 0 0 2 -5.968961 -4.796047 -1.696875 0.523962 ZORA NMR Hyperfine @@ -1264,9 +1398,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Grid integrated density: 7.999999999954 + Grid integrated density: 8.000000000037 Requested integration accuracy: 0.10E-19 - SCF residual: 7.822871727536196E-009 + SCF residual: 8.6975540715804542E-006 Iterative solution of linear equations @@ -1275,12 +1409,12 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 93.4 + Start time 17.7 iter nsub residual time ---- ------ -------- --------- - 1 3 6.64D-13 95.1 + 1 3 6.77D-10 18.4 Wrote CPHF data to ./ch2_props4_bp.zora_hypcphf @@ -1288,62 +1422,62 @@ Iterative solution of linear equations int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F NATOMS= 3 -NW:(dia,par,dia+par)(1,1,1)=( 1.08663242 -0.00156502 1.08506739 ) -NW:(dia,par,dia+par)(1,2,1)=( -0.31438550 -0.00041564 -0.31480114 ) -NW:(dia,par,dia+par)(1,3,1)=( 0.19877895 0.00026035 0.19903931 ) -NW:(dia,par,dia+par)(2,1,1)=( -0.31438550 -0.00041564 -0.31480114 ) -NW:(dia,par,dia+par)(2,2,1)=( 1.47903111 -0.00104491 1.47798620 ) -NW:(dia,par,dia+par)(2,3,1)=( 0.06409877 0.00008615 0.06418491 ) -NW:(dia,par,dia+par)(3,1,1)=( 0.19877895 0.00026035 0.19903931 ) -NW:(dia,par,dia+par)(3,2,1)=( 0.06409877 0.00008615 0.06418491 ) -NW:(dia,par,dia+par)(3,3,1)=( 1.71230419 -0.00074332 1.71156087 ) -NW:(dia,par,dia+par)(1,1,2)=( -0.02284772 0.00001521 -0.02283251 ) -NW:(dia,par,dia+par)(1,2,2)=( 0.05673927 -0.00002702 0.05671225 ) -NW:(dia,par,dia+par)(1,3,2)=( -0.00567807 -0.00000096 -0.00567903 ) -NW:(dia,par,dia+par)(2,1,2)=( 0.05673927 -0.00002702 0.05671225 ) -NW:(dia,par,dia+par)(2,2,2)=( -0.00979634 0.00000515 -0.00979119 ) -NW:(dia,par,dia+par)(2,3,2)=( -0.01118653 0.00000640 -0.01118014 ) -NW:(dia,par,dia+par)(3,1,2)=( -0.00567807 -0.00000096 -0.00567903 ) -NW:(dia,par,dia+par)(3,2,2)=( -0.01118653 0.00000640 -0.01118014 ) -NW:(dia,par,dia+par)(3,3,2)=( -0.06515503 0.00002699 -0.06512804 ) -NW:(dia,par,dia+par)(1,1,3)=( 0.02924251 -0.00001265 0.02922986 ) -NW:(dia,par,dia+par)(1,2,3)=( 0.01224582 -0.00000322 0.01224260 ) -NW:(dia,par,dia+par)(1,3,3)=( -0.03277486 0.00001353 -0.03276132 ) -NW:(dia,par,dia+par)(2,1,3)=( 0.01224582 -0.00000322 0.01224260 ) -NW:(dia,par,dia+par)(2,2,3)=( -0.07284228 0.00003887 -0.07280341 ) -NW:(dia,par,dia+par)(2,3,3)=( -0.00585930 0.00000355 -0.00585575 ) -NW:(dia,par,dia+par)(3,1,3)=( -0.03277486 0.00001353 -0.03276132 ) -NW:(dia,par,dia+par)(3,2,3)=( -0.00585930 0.00000355 -0.00585575 ) -NW:(dia,par,dia+par)(3,3,3)=( -0.05420011 0.00002113 -0.05417898 ) +NW:(dia,par,dia+par)(1,1,1)=( 1.08661725 -0.00000000 1.08661725 ) +NW:(dia,par,dia+par)(1,2,1)=( -0.31438686 -0.00000000 -0.31438686 ) +NW:(dia,par,dia+par)(1,3,1)=( 0.19877991 -0.00000000 0.19877991 ) +NW:(dia,par,dia+par)(2,1,1)=( -0.31438686 -0.00000000 -0.31438686 ) +NW:(dia,par,dia+par)(2,2,1)=( 1.47901758 -0.00000000 1.47901758 ) +NW:(dia,par,dia+par)(2,3,1)=( 0.06409899 -0.00000000 0.06409899 ) +NW:(dia,par,dia+par)(3,1,1)=( 0.19877991 -0.00000000 0.19877991 ) +NW:(dia,par,dia+par)(3,2,1)=( 0.06409899 -0.00000000 0.06409899 ) +NW:(dia,par,dia+par)(3,3,1)=( 1.71229195 -0.00000000 1.71229195 ) +NW:(dia,par,dia+par)(1,1,2)=( -0.02284447 -0.00000000 -0.02284447 ) +NW:(dia,par,dia+par)(1,2,2)=( 0.05673862 -0.00000000 0.05673862 ) +NW:(dia,par,dia+par)(1,3,2)=( -0.00567807 -0.00000000 -0.00567807 ) +NW:(dia,par,dia+par)(2,1,2)=( 0.05673862 -0.00000000 0.05673862 ) +NW:(dia,par,dia+par)(2,2,2)=( -0.00979302 -0.00000000 -0.00979302 ) +NW:(dia,par,dia+par)(2,3,2)=( -0.01118663 -0.00000000 -0.01118663 ) +NW:(dia,par,dia+par)(3,1,2)=( -0.00567807 -0.00000000 -0.00567807 ) +NW:(dia,par,dia+par)(3,2,2)=( -0.01118663 -0.00000000 -0.01118663 ) +NW:(dia,par,dia+par)(3,3,2)=( -0.06515149 -0.00000000 -0.06515149 ) +NW:(dia,par,dia+par)(1,1,3)=( 0.02924560 -0.00000000 0.02924560 ) +NW:(dia,par,dia+par)(1,2,3)=( 0.01224610 -0.00000000 0.01224610 ) +NW:(dia,par,dia+par)(1,3,3)=( -0.03277464 -0.00000000 -0.03277464 ) +NW:(dia,par,dia+par)(2,1,3)=( 0.01224610 -0.00000000 0.01224610 ) +NW:(dia,par,dia+par)(2,2,3)=( -0.07283877 -0.00000000 -0.07283877 ) +NW:(dia,par,dia+par)(2,3,3)=( -0.00585911 -0.00000000 -0.00585911 ) +NW:(dia,par,dia+par)(3,1,3)=( -0.03277464 -0.00000000 -0.03277464 ) +NW:(dia,par,dia+par)(3,2,3)=( -0.00585911 -0.00000000 -0.00585911 ) +NW:(dia,par,dia+par)(3,3,3)=( -0.05419660 -0.00000000 -0.05419660 ) Atom: 1 C ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ FC, SD terms: - isotropic A(au) 1.4260 A(MHz) 191.3541 - 1.0866 -0.3144 0.1988 145.8157 -42.1875 26.6742 - -0.3144 1.4790 0.0641 -42.1875 198.4718 8.6014 - 0.1988 0.0641 1.7123 26.6742 8.6014 229.7749 + isotropic A(au) 1.4260 A(MHz) 191.3523 + 1.0866 -0.3144 0.1988 145.8137 -42.1877 26.6744 + -0.3144 1.4790 0.0641 -42.1877 198.4700 8.6015 + 0.1988 0.0641 1.7123 26.6744 8.6015 229.7732 PSO-Spin-Orbit terms: - isotropic A(au) -0.0011 A(MHz) -0.1500 - -0.0016 -0.0004 0.0003 -0.2100 -0.0558 0.0349 - -0.0004 -0.0010 0.0001 -0.0558 -0.1402 0.0116 - 0.0003 0.0001 -0.0007 0.0349 0.0116 -0.0997 + 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) 1.4249 A(MHz) 191.2041 - 1.0851 -0.3148 0.1990 145.6057 -42.2433 26.7092 - -0.3148 1.4780 0.0642 -42.2433 198.3316 8.6130 - 0.1990 0.0642 1.7116 26.7092 8.6130 229.6751 + isotropic A(au) 1.4260 A(MHz) 191.3523 + 1.0866 -0.3144 0.1988 145.8137 -42.1877 26.6744 + -0.3144 1.4790 0.0641 -42.1877 198.4700 8.6015 + 0.1988 0.0641 1.7123 26.6744 8.6015 229.7732 In principal axis representation: total span,skew and asymm span skew asymm span skew asymm - 0.9130 -0.7068 2.2329 122.5110 -94.8467 299.6307 + 0.9118 -0.7068 2.2328 122.3508 -94.8444 299.6256 Principal Components and Axis System - 1 2 3 1 2 3 - 0.8608 1.6400 1.7738 115.5167 220.0680 238.0277 + 1 2 3 1 2 3 + 0.8627 1.6408 1.7745 115.7642 220.1777 238.1150 1 0.8557 -0.3882 0.3420 2 0.4610 0.8723 -0.1632 @@ -1356,33 +1490,33 @@ NW:(dia,par,dia+par)(3,3,3)=( -0.05420011 0.00002113 -0.05417898 ) ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ FC, SD terms: - isotropic A(au) -0.0326 A(MHz) -17.3936 - -0.0228 0.0567 -0.0057 -12.1905 30.2734 -3.0295 - 0.0567 -0.0098 -0.0112 30.2734 -5.2269 -5.9686 - -0.0057 -0.0112 -0.0652 -3.0295 -5.9686 -34.7636 + isotropic A(au) -0.0326 A(MHz) -17.3918 + -0.0228 0.0567 -0.0057 -12.1887 30.2730 -3.0295 + 0.0567 -0.0098 -0.0112 30.2730 -5.2251 -5.9687 + -0.0057 -0.0112 -0.0652 -3.0295 -5.9687 -34.7617 PSO-Spin-Orbit terms: - isotropic A(au) 0.0000 A(MHz) 0.0084 - 0.0000 0.0000 0.0000 0.0081 -0.0144 -0.0005 - 0.0000 0.0000 0.0000 -0.0144 0.0027 0.0034 - 0.0000 0.0000 0.0000 -0.0005 0.0034 0.0144 + 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) -0.0326 A(MHz) -17.3852 - -0.0228 0.0567 -0.0057 -12.1823 30.2590 -3.0301 - 0.0567 -0.0098 -0.0112 30.2590 -5.2241 -5.9652 - -0.0057 -0.0112 -0.0651 -3.0301 -5.9652 -34.7492 + isotropic A(au) -0.0326 A(MHz) -17.3918 + -0.0228 0.0567 -0.0057 -12.1887 30.2730 -3.0295 + 0.0567 -0.0098 -0.0112 30.2730 -5.2251 -5.9687 + -0.0057 -0.0112 -0.0652 -3.0295 -5.9687 -34.7617 In principal axis representation: total span,skew and asymm span skew asymm span skew asymm - 0.1168 0.8393 0.1256 62.3120 447.7901 67.0147 + 0.1168 0.8391 0.1257 62.3419 447.7059 67.0832 Principal Components and Axis System - 1 2 3 1 2 3 - -0.0746 -0.0653 0.0421 -39.8252 -34.8173 22.4868 + 1 2 3 1 2 3 + -0.0747 -0.0653 0.0422 -39.8442 -34.8290 22.4976 -1 0.6699 0.3420 0.6590 -2 -0.6482 -0.1632 0.7437 +1 0.6699 0.3420 0.6589 +2 -0.6482 -0.1632 0.7438 3 -0.3619 0.9254 -0.1124 @@ -1392,33 +1526,33 @@ NW:(dia,par,dia+par)(3,3,3)=( -0.05420011 0.00002113 -0.05417898 ) ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ FC, SD terms: - isotropic A(au) -0.0326 A(MHz) -17.3938 - 0.0292 0.0122 -0.0328 15.6024 6.5338 -17.4871 - 0.0122 -0.0728 -0.0059 6.5338 -38.8652 -3.1262 - -0.0328 -0.0059 -0.0542 -17.4871 -3.1262 -28.9186 + isotropic A(au) -0.0326 A(MHz) -17.3920 + 0.0292 0.0122 -0.0328 15.6041 6.5339 -17.4870 + 0.0122 -0.0728 -0.0059 6.5339 -38.8633 -3.1261 + -0.0328 -0.0059 -0.0542 -17.4870 -3.1261 -28.9167 PSO-Spin-Orbit terms: - isotropic A(au) 0.0000 A(MHz) 0.0084 - 0.0000 0.0000 0.0000 -0.0067 -0.0017 0.0072 - 0.0000 0.0000 0.0000 -0.0017 0.0207 0.0019 - 0.0000 0.0000 0.0000 0.0072 0.0019 0.0113 + 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) -0.0326 A(MHz) -17.3854 - 0.0292 0.0122 -0.0328 15.5957 6.5321 -17.4799 - 0.0122 -0.0728 -0.0059 6.5321 -38.8444 -3.1244 - -0.0328 -0.0059 -0.0542 -17.4799 -3.1244 -28.9073 + isotropic A(au) -0.0326 A(MHz) -17.3920 + 0.0292 0.0122 -0.0328 15.6041 6.5339 -17.4870 + 0.0122 -0.0728 -0.0059 6.5339 -38.8633 -3.1261 + -0.0328 -0.0059 -0.0542 -17.4870 -3.1261 -28.9167 In principal axis representation: total span,skew and asymm span skew asymm span skew asymm - 0.1168 0.8393 0.1256 62.3084 447.7987 67.0077 + 0.1168 0.8391 0.1257 62.3386 447.7131 67.0774 Principal Components and Axis System - 1 2 3 1 2 3 - -0.0746 -0.0653 0.0421 -39.8239 -34.8167 22.4845 + 1 2 3 1 2 3 + -0.0747 -0.0653 0.0422 -39.8430 -34.8285 22.4955 1 -0.0546 0.3420 0.9381 -2 0.9797 -0.1632 0.1165 +2 0.9797 -0.1631 0.1165 3 0.1929 0.9254 -0.3262 @@ -1447,12 +1581,12 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - 0.109459 -0.088854 -0.020605 0.131910 -0.024122 -0.061114 + 0.109460 -0.088855 -0.020606 0.131912 -0.024123 -0.061115 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - 0.187148 -0.168404 -0.018744 0.799687 + 0.187150 -0.168405 -0.018745 0.799681 0.855721 -0.388282 0.342020 0.461008 0.872264 -0.163176 @@ -1468,16 +1602,16 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - -0.047975 -0.108866 0.156841 -0.230266 0.037860 0.036932 + -0.047975 -0.108866 0.156841 -0.230265 0.037860 0.036932 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - -0.316564 0.164322 0.152242 0.038157 + -0.316563 0.164321 0.152242 0.038158 0.655815 0.342020 0.673000 0.746760 -0.163176 -0.644766 - -0.110705 0.925417 -0.362420 + -0.110706 0.925417 -0.362420 ------------------------------------------------------------ @@ -1489,12 +1623,12 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - -0.259059 0.146648 0.112410 -0.049911 0.147658 0.015338 + -0.259057 0.146647 0.112410 -0.049911 0.147658 0.015338 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - -0.316480 0.164278 0.152201 0.038162 + -0.316478 0.164278 0.152200 0.038162 0.938349 0.342020 -0.050238 0.111956 -0.163176 0.980224 @@ -1504,9 +1638,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F - ----------------------- - Electric field gradient - ----------------------- + -------------------------- + Z4-Electric field gradient + -------------------------- 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 @@ -1523,27 +1657,27 @@ Atom( 3, 3)=( -1.93544145, -0.12075430, 0.69401801) ====> Electronic contribution to EFG in molecular frame (a.u.) XX YY ZZ XY XZ YZ ---------------------------------------------------------------------------------- - ANALYT(C )=( 0.33107538, -0.11991230, -0.21116309, 0.33572639, -0.15592392, -0.10096746) - NUMERI(C )=( 0.33107529, -0.11991227, -0.21116302, 0.33572630, -0.15592388, -0.10096744) - ANALYT(H )=( 0.15812889, 0.37294914, -0.53107803, 0.81314331, -0.11856460, -0.13767513) - NUMERI(H )=( 0.15812889, 0.37294914, -0.53107803, 0.81314332, -0.11856460, -0.13767513) - ANALYT(H )=( 0.90803300, -0.53469369, -0.37333930, 0.17257952, -0.50864957, -0.06098238) - NUMERI(H )=( 0.90803300, -0.53469370, -0.37333930, 0.17257952, -0.50864957, -0.06098238) + ANALYT(C )=( 0.33107684, -0.11991304, -0.21116380, 0.33572795, -0.15592449, -0.10096802) + NUMERI(C )=( 0.33107674, -0.11991301, -0.21116373, 0.33572786, -0.15592444, -0.10096800) + ANALYT(H )=( 0.15812894, 0.37294978, -0.53107872, 0.81314433, -0.11856470, -0.13767527) + NUMERI(H )=( 0.15812893, 0.37294979, -0.53107872, 0.81314434, -0.11856470, -0.13767527) + ANALYT(H )=( 0.90803417, -0.53469442, -0.37333975, 0.17257958, -0.50865025, -0.06098240) + NUMERI(H )=( 0.90803418, -0.53469442, -0.37333975, 0.17257958, -0.50865025, -0.06098240) Atom( 1, 1)=( -0.01113326, 0.08921179, 0.01984515) Atom( 2, 2)=( 1.31962754, 1.63258778, -0.19984535) Atom( 3, 3)=( -1.93544145, -0.12075430, 0.69401801) ====> Electronic contribution to EFG in molecular frame (a.u.) XX YY ZZ XY XZ YZ ---------------------------------------------------------------------------------- -EFG-elec(C )=( 0.33106938, -0.11991037, -0.21115900, 0.33572041, -0.15592095, -0.10096577) +EFG-elec(C )=( 0.33107083, -0.11991111, -0.21115972, 0.33572197, -0.15592152, -0.10096633) EFG-rhoS(C )=( 0.00000564, 0.00000890, -0.00001454, 0.00000106, -0.00000876, 0.00000445) -EFG-tot (C )=( 0.33107502, -0.11990147, -0.21117354, 0.33572147, -0.15592971, -0.10096132) -EFG-elec(H )=( 0.15809939, 0.37287372, -0.53097311, 0.81298368, -0.11854166, -0.13764861) +EFG-tot (C )=( 0.33107647, -0.11990221, -0.21117426, 0.33572303, -0.15593028, -0.10096188) +EFG-elec(H )=( 0.15809943, 0.37287436, -0.53097379, 0.81298470, -0.11854176, -0.13764875) EFG-rhoS(H )=( 0.00002907, 0.00007636, -0.00010543, 0.00016005, -0.00002290, -0.00002643) -EFG-tot (H )=( 0.15812846, 0.37295008, -0.53107854, 0.81314373, -0.11856456, -0.13767503) -EFG-elec(H )=( 0.90785426, -0.53458848, -0.37326578, 0.17254738, -0.50854900, -0.06097111) +EFG-tot (H )=( 0.15812851, 0.37295072, -0.53107923, 0.81314475, -0.11856465, -0.13767517) +EFG-elec(H )=( 0.90785543, -0.53458920, -0.37326623, 0.17254743, -0.50854968, -0.06097114) EFG-rhoS(H )=( 0.00017938, -0.00010556, -0.00007381, 0.00003165, -0.00010108, -0.00001105) -EFG-tot (H )=( 0.90803364, -0.53469405, -0.37333959, 0.17257903, -0.50865008, -0.06098217) +EFG-tot (H )=( 0.90803481, -0.53469477, -0.37334004, 0.17257909, -0.50865076, -0.06098219) ------------------------------------------------------------ Atom X Y Z @@ -1554,12 +1688,12 @@ EFG-tot (H )=( 0.90803364, -0.53469405, -0.37333959, 0.17257903, -0.50865 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - 0.109458 -0.088843 -0.020615 0.131906 -0.024128 -0.061108 + 0.109460 -0.088844 -0.020616 0.131907 -0.024129 -0.061109 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - 0.187146 -0.168388 -0.018758 0.799539 + 0.187149 -0.168390 -0.018759 0.799533 0.855721 -0.388282 0.342020 0.461008 0.872264 -0.163176 @@ -1575,12 +1709,12 @@ EFG-tot (H )=( 0.90803364, -0.53469405, -0.37333959, 0.17257903, -0.50865 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - -0.047976 -0.108865 0.156841 -0.230265 0.037860 0.036932 + -0.047976 -0.108865 0.156840 -0.230264 0.037860 0.036932 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - -0.316563 0.164321 0.152242 0.038157 + -0.316562 0.164320 0.152241 0.038157 0.655816 0.342020 0.672999 0.746759 -0.163176 -0.644767 @@ -1596,15 +1730,15 @@ EFG-tot (H )=( 0.90803364, -0.53469405, -0.37333959, 0.17257903, -0.50865 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - -0.259058 0.146648 0.112410 -0.049911 0.147658 0.015338 + -0.259057 0.146647 0.112410 -0.049911 0.147657 0.015338 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - -0.316479 0.164278 0.152201 0.038161 + -0.316477 0.164277 0.152200 0.038161 0.938349 0.342020 -0.050239 - 0.111957 -0.163176 0.980224 + 0.111958 -0.163176 0.980224 -0.327059 0.925417 0.191408 @@ -1622,7 +1756,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Read ZORA NMR data from ./ch2_props4_bp.zora_nmrcs - Grid integrated density: 7.999999999954 + Grid integrated density: 8.000000000037 Requested integration accuracy: 0.10E-19 NWChem CPHF Module ------------------ @@ -1641,9 +1775,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Grid integrated density: 7.999999999954 + Grid integrated density: 8.000000000037 Requested integration accuracy: 0.10E-19 - SCF residual: 7.822869985350716E-009 + SCF residual: 8.6975540712359913E-006 Iterative solution of linear equations @@ -1652,12 +1786,12 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 98.3 + Start time 20.1 iter nsub residual time ---- ------ -------- --------- - 1 3 6.92D-09 100.0 + 1 3 7.05D-06 20.7 Wrote CPHF data to ./ch2_props4_bp.shieldcphf @@ -1667,26 +1801,26 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Calc. par tensor-> zora Atom: 1 C Diamagnetic - 263.1367 3.5621 -2.5236 - 3.5621 258.8450 -0.5696 - -2.5236 -0.5696 255.4412 + 263.1368 3.5621 -2.5236 + 3.5621 258.8451 -0.5696 + -2.5236 -0.5696 255.4414 Paramagnetic - -60.0236 64.4269 -37.2891 - 64.4269 -142.3996 -15.1260 - -37.2891 -15.1260 -180.5414 + -60.0242 64.4273 -37.2893 + 64.4273 -142.4009 -15.1262 + -37.2893 -15.1262 -180.5428 Total Shielding Tensor - 203.1131 67.9890 -39.8127 - 67.9890 116.4454 -15.6956 - -39.8127 -15.6956 74.8999 + 203.1126 67.9895 -39.8129 + 67.9895 116.4442 -15.6958 + -39.8129 -15.6958 74.8986 - isotropic = 131.4861 - anisotropy = 178.7731 + isotropic = 131.4851 + anisotropy = 178.7743 Principal Components and Axis System 1 2 3 - 250.6682 80.8369 62.9533 + 250.6680 80.8355 62.9519 1 0.8557 -0.3882 0.3420 2 0.4609 0.8723 -0.1632 @@ -1696,26 +1830,26 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Atom: 2 H Diamagnetic - 30.6691 6.7662 -1.1101 - 6.7662 32.4584 -1.0864 - -1.1101 -1.0864 24.6562 + 30.6690 6.7662 -1.1101 + 6.7662 32.4583 -1.0864 + -1.1101 -1.0864 24.6561 Paramagnetic - 2.5385 -1.9955 -0.2859 - -1.9955 -2.0669 -0.1060 + 2.5385 -1.9956 -0.2859 + -1.9956 -2.0669 -0.1060 -0.2859 -0.1060 2.8040 Total Shielding Tensor 33.2075 4.7707 -1.3959 - 4.7707 30.3915 -1.1924 + 4.7707 30.3914 -1.1924 -1.3959 -1.1924 27.4601 isotropic = 30.3530 - anisotropy = 10.1521 + anisotropy = 10.1520 Principal Components and Axis System 1 2 3 - 37.1211 27.1544 26.7836 + 37.1210 27.1544 26.7836 1 0.7856 0.3420 -0.5156 2 0.5900 -0.1632 0.7908 @@ -1725,26 +1859,26 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Atom: 3 H Diamagnetic - 36.8727 1.4662 -4.3377 - 1.4662 24.9472 -0.4518 - -4.3377 -0.4518 25.9600 + 36.8726 1.4662 -4.3377 + 1.4662 24.9471 -0.4518 + -4.3377 -0.4518 25.9599 Paramagnetic - -1.5733 1.5164 1.8531 - 1.5164 2.9102 -0.5264 + -1.5734 1.5165 1.8531 + 1.5165 2.9102 -0.5264 1.8531 -0.5264 1.9395 Total Shielding Tensor - 35.2993 2.9826 -2.4846 + 35.2992 2.9826 -2.4846 2.9826 27.8574 -0.9782 - -2.4846 -0.9782 27.8995 + -2.4846 -0.9782 27.8994 isotropic = 30.3520 - anisotropy = 10.1512 + anisotropy = 10.1511 Principal Components and Axis System 1 2 3 - 37.1195 27.1537 26.7830 + 37.1194 27.1537 26.7830 1 0.9054 0.3420 -0.2516 2 0.3209 -0.1632 0.9329 @@ -1770,8 +1904,8 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Read ZORA NMR data from ./ch2_props4_bp.zora_nmrgshift_AB nocc=( 5, 3) nclos=( 0, 0) nvirt=( 20, 22) scftyp=UHF) - coeffpol= 2.00000000000000 - Grid integrated density: 7.999999999954 + coeffpol= 2.0000000000000000 + Grid integrated density: 8.000000000037 Requested integration accuracy: 0.10E-19 NWChem CPHF Module ------------------ @@ -1790,9 +1924,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Grid integrated density: 7.999999999954 + Grid integrated density: 8.000000000037 Requested integration accuracy: 0.10E-19 - SCF residual: 7.822873722203980E-009 + SCF residual: 8.6975540720941831E-006 Iterative solution of linear equations @@ -1801,39 +1935,39 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 103.1 + Start time 22.3 iter nsub residual time ---- ------ -------- --------- - 1 3 6.92D-09 104.8 + 1 3 7.05D-06 22.9 Wrote CPHF data to ./ch2_props4_bp.zora_gshiftcphf int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F -NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.411983 0.000019 0.040975 -0.063044 -0.022049 ) -NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.006158 -0.000009 -0.023275 0.024518 0.001234 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.411984 0.000019 0.040975 -0.063045 -0.022050 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.006158 -0.000009 -0.023275 0.024519 0.001235 ) NW-1:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.004684 0.000053 0.012404 -0.021562 -0.009105 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.006158 -0.000009 -0.023276 0.024517 0.001231 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.419219 0.000004 0.071345 -0.090210 -0.018861 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.006158 -0.000009 -0.023276 0.024517 0.001232 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.419219 0.000004 0.071345 -0.090211 -0.018862 ) NW-1:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000799 -0.000025 0.006082 -0.001502 0.004555 ) NW-1:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.004684 0.000053 0.012403 -0.021562 -0.009106 ) NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000799 -0.000025 0.006081 -0.001502 0.004554 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.426004 0.000143 0.082129 -0.125378 -0.043106 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.397773 -0.000088 0.000664 -0.105885 -0.105310 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.003665 0.000042 -0.000317 0.134424 0.134150 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.426004 0.000143 0.082129 -0.125379 -0.043107 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.397773 -0.000088 0.000664 -0.105886 -0.105310 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.003665 0.000042 -0.000317 0.134425 0.134151 ) NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.001937 -0.000239 0.001795 -0.070244 -0.068687 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.003665 0.000042 -0.000317 0.134424 0.134149 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.402564 -0.000020 0.000151 -0.282050 -0.281919 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.003665 0.000042 -0.000317 0.134424 0.134150 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.402564 -0.000020 0.000151 -0.282051 -0.281920 ) NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000967 0.000114 -0.000857 -0.035922 -0.036665 ) NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.001937 -0.000239 0.001795 -0.070244 -0.068687 ) NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000967 0.000114 -0.000857 -0.035923 -0.036665 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.404218 -0.000646 0.004858 -0.340452 -0.336240 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.404218 -0.000646 0.004858 -0.340454 -0.336241 ) NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.014210 0.000108 0.040312 0.042841 0.083261 ) NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.002492 -0.000051 -0.022958 -0.109906 -0.132916 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.002747 0.000291 0.010608 0.048682 0.059581 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.002747 0.000291 0.010608 0.048682 0.059582 ) NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.002492 -0.000051 -0.022960 -0.109907 -0.132918 ) NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.016655 0.000025 0.071194 0.191840 0.263058 ) NW-T:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000168 -0.000139 0.006938 0.034421 0.041220 ) @@ -1869,7 +2003,7 @@ NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.021786 0.000789 0.077271 0 - Task times cpu: 102.0s wall: 103.7s + Task times cpu: 22.4s wall: 22.4s NWChem Input Module @@ -1878,33 +2012,29 @@ NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.021786 0.000789 0.077271 0 Summary of allocated global arrays ----------------------------------- - No active global arrays + array 0 => double precision dft_zora_Hyperfine: g_AtNr(1,3), handle: -928 + array 1 => double precision get_rhoS: g_AtNr(1,3), handle: -926 - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2096 2093 7.89e+05 5436 5.60e+04 195 0 1391 -number of processes/call 1.04e+00 2.06e+00 1.57e+00 2.51e+00 0.00e+00 -bytes total: 7.21e+07 6.89e+06 4.00e+07 1.18e+05 0.00e+00 1.11e+04 -bytes remote: 2.56e+07 2.24e+06 2.21e+07 -9.38e+04 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1090888 bytes - MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 107, address 0x56221d0f3358: + type of elements: double precision + number of elements: 49399692 + address of client space: 0x56221d0f33c0 + index for client space: 11056391 + total number of bytes: 395197648 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 60 105 - current total bytes 0 0 - maximum total bytes 4252936 22521496 - maximum total K-bytes 4253 22522 - maximum total M-bytes 5 23 + current number of blocks 1 0 + maximum number of blocks 59 91 + current total bytes 395197648 0 + maximum total bytes 395687672 22521816 + maximum total K-bytes 395688 22522 + maximum total M-bytes 396 23 CITATION @@ -1912,30 +2042,52 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 102.0s wall: 104.9s + Total times cpu: 23.8s wall: 23.8s diff --git a/QA/tests/cho_bp_props/cho_bp_props.nw b/QA/tests/cho_bp_props/cho_bp_props.nw index 3965ab1d92..98d368118b 100644 --- a/QA/tests/cho_bp_props/cho_bp_props.nw +++ b/QA/tests/cho_bp_props/cho_bp_props.nw @@ -49,7 +49,7 @@ mult 2 grid xfine direct xc becke88 perdew86 -convergence energy 1e-8 diis 80 ncyds 80 damp 0 +convergence energy 1e-8 end task dft property diff --git a/QA/tests/cho_bp_props/cho_bp_props.out b/QA/tests/cho_bp_props/cho_bp_props.out index c2bfa13e1b..c80a91a87a 100644 --- a/QA/tests/cho_bp_props/cho_bp_props.out +++ b/QA/tests/cho_bp_props/cho_bp_props.out @@ -1,5 +1,6 @@ - argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/cho_bp_props/cho_bp_props.nw - + argument 1 = /sequim/edo/nwchem-dm3d/QA/tests/cho_bp_props/cho_bp_props.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -54,7 +55,7 @@ mult 2 grid xfine direct xc becke88 perdew86 -convergence energy 1e-8 diis 80 ncyds 80 damp 0 +convergence energy 1e-8 end task dft property @@ -63,26 +64,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2018 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -98,21 +99,21 @@ task dft property Job information --------------- - hostname = durian - program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem - date = Fri Sep 27 00:45:47 2019 + hostname = s9.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Wed Jul 19 16:11:26 2023 - compiled = Thu_Sep_26_22:43:35_2019 - source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem - nwchem branch = Development - nwchem revision = cd4eb9a3 - ga revision = 5.7.0 + compiled = Wed_Jul_19_22:10:26_2023 + source = /nwchem + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-603-g9eba058b4f + ga revision = 5.8.0 use scalapack = T - input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/cho_bp_props/cho_bp_props.nw + input = /sequim/edo/nwchem-dm3d/QA/tests/cho_bp_props/cho_bp_props.nw prefix = cho_bp_props. data base = ./cho_bp_props.db status = startup - nproc = 3 + nproc = 105 time left = -1s @@ -120,27 +121,27 @@ task dft property Memory information ------------------ - heap = 208704544 doubles = 1592.3 Mbytes - stack = 208704541 doubles = 1592.3 Mbytes - global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) - total = 834818173 doubles = 6369.2 Mbytes + heap = 123668902 doubles = 943.5 Mbytes + stack = 123668901 doubles = 943.5 Mbytes + global = 70667946 doubles = 539.2 Mbytes (distinct from heap & stack) + total = 318005749 doubles = 2426.2 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . - 0 scratch = . - - - - + 0 scratch = /big_scratch + + + + NWChem Input Module ------------------- - - + + cho_bp_props ------------ @@ -149,27 +150,27 @@ task dft property Turning off AUTOSYM since SYMMETRY directive was detected! - - - + + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 10.00000000 20.00000000 30.00000000 2 O 8.0000 11.18337200 20.00000000 30.00000000 3 H 1.0000 9.36848179 20.94387462 30.00000000 - + Atomic Mass ----------- - + C 12.000000 O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 26.3297764084 @@ -178,8 +179,8 @@ task dft property X Y Z ---------------- ---------------- ---------------- 300.1554924938 568.7014609734 850.3766948610 - - + + XYZ format geometry ------------------- 3 @@ -187,7 +188,7 @@ task dft property C 10.00000000 20.00000000 30.00000000 O 11.18337200 20.00000000 30.00000000 H 9.36848179 20.94387462 30.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -213,6 +214,10 @@ task dft property + warning:::::::::::::: from_environment + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using .nwchemrc or compiled library Summary of "ao basis" -> "" (cartesian) @@ -225,20 +230,20 @@ task dft property perdew86 is a nonlocal functional; adding perdew81 local functional. NWChem Property Module ---------------------- - - + + cho_bp_props - + itol2e modified to match energy convergence criterion. - + NWChem DFT Module ----------------- - - + + cho_bp_props - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -251,25 +256,25 @@ task dft property 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 - + 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 - + 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 - + 4 S 4.83456000E-01 1.000000 - + 5 P 4.83456000E-01 1.000000 - + 6 S 1.45585000E-01 1.000000 - + 7 P 1.45585000E-01 1.000000 - + 8 D 6.26000000E-01 1.000000 - + O (Oxygen) ---------- Exponent Coefficients @@ -280,25 +285,25 @@ task dft property 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 - + 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 - + 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 - + 4 S 9.05661000E-01 1.000000 - + 5 P 9.05661000E-01 1.000000 - + 6 S 2.55611000E-01 1.000000 - + 7 P 2.55611000E-01 1.000000 - + 8 D 1.29200000E+00 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -306,13 +311,13 @@ task dft property 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + 4 P 7.50000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -339,7 +344,7 @@ task dft property int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -351,20 +356,20 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Charge : 0 Spin multiplicity: 2 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 44 number of shells: 20 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -378,7 +383,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -386,14 +391,14 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 80 stored Fock matrices. + using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 80 iters + dE off: 2 iters 50 iters 50 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-30 @@ -402,38 +407,39 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-09 - Performing ZORA calculations - ---------------------------- - - + dft: using ZORA + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -112.94448641 + Performing ZORA calculations + ---------------------------- + Read atomic ZORA corrections from ./cho_bp_props.zora_sf dft_zora_read: failed to open./cho_bp_props.zora_sf Generating atomic ZORA corrections ---------------------------------- - + In dft_scf:: zora:Knucl= F - Grid_pts file = ./cho_bp_props.gridpts.0 + Grid_pts file = /big_scratch/cho_bp_props.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 54 Max. recs in file = 337750284 + Max. records in memory = 3 Max. recs in file = 9649999 - Grid integrated density: 14.999999997096 + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 Wrote atomic ZORA corrections to ./cho_bp_props.zora_sf - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -112.94448641 - + Non-variational initial energy ------------------------------ @@ -442,169 +448,175 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 2-e energy = 66.118733 HOMO = -0.119913 LUMO = -0.003902 - - Time after variat. SCF: 1.4 - Time prior to 1st pass: 1.4 - Grid integrated density: 14.999997832824 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./cho_bp_props.movecs + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 + Grid integrated density: 14.999999197615 Requested integration accuracy: 0.10E-19 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 124.62 124623240 - Stack Space remaining (MW): 208.70 208700124 + Heap Space remaining (MW): 74.23 74232214 + Stack Space remaining (MW): 123.66 123664484 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -113.9063944703 -1.40D+02 1.54D-02 2.91D-01 1.7 + d= 0,ls=0.0,diis 1 -113.9063951114 -1.40D+02 1.54D-02 2.91D-01 2.3 1.26D-02 2.89D-01 - Grid integrated density: 14.999998446873 + Grid integrated density: 14.999999450189 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 2 -113.2411781072 6.65D-01 1.37D-02 1.85D+00 2.0 + d= 0,ls=0.0,diis 2 -113.2411792916 6.65D-01 1.37D-02 1.85D+00 2.6 1.11D-02 1.77D+00 - Grid integrated density: 14.999997881532 + Grid integrated density: 14.999999193022 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 3 -113.9720240255 -7.31D-01 2.55D-03 5.77D-02 2.3 + d= 0,ls=0.0,diis 3 -113.9720246233 -7.31D-01 2.55D-03 5.77D-02 2.8 1.83D-03 5.86D-02 - Grid integrated density: 14.999997891362 + Grid integrated density: 14.999999206774 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 4 -113.9899460299 -1.79D-02 1.56D-03 3.38D-03 2.7 + d= 0,ls=0.0,diis 4 -113.9899466352 -1.79D-02 1.56D-03 3.38D-03 3.0 7.19D-04 2.79D-03 - Grid integrated density: 14.999999997579 + Grid integrated density: 14.999999995270 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 5 -113.9912009196 -1.25D-03 4.67D-04 2.11D-04 3.1 + d= 0,ls=0.0,diis 5 -113.9912009196 -1.25D-03 4.67D-04 2.11D-04 3.2 1.86D-04 1.85D-04 - Grid integrated density: 14.999999997595 + Grid integrated density: 14.999999995285 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 6 -113.9913016647 -1.01D-04 7.05D-05 9.52D-06 3.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -113.9913016633 -1.01D-04 7.05D-05 9.52D-06 3.6 3.32D-05 8.48D-06 - Grid integrated density: 14.999999997596 + Grid integrated density: 14.999999995285 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 7 -113.9913064978 -4.83D-06 7.17D-06 2.79D-07 3.8 - 4.64D-06 2.19D-07 - Grid integrated density: 14.999999997596 + d= 0,ls=0.0,diis 7 -113.9913064964 -4.83D-06 1.81D-05 2.79D-07 3.9 + 1.51D-05 2.19D-07 + Grid integrated density: 14.999999995284 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 8 -113.9913066118 -1.14D-07 8.39D-07 2.68D-09 4.1 - 8.19D-07 2.96D-09 - Grid integrated density: 14.999999997596 + d= 0,ls=0.0,diis 8 -113.9913056489 8.48D-07 1.18D-05 2.50D-06 4.1 + 1.15D-05 2.63D-06 + Grid integrated density: 14.999999995284 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 9 -113.9913066134 -1.56D-09 1.91D-07 5.77D-11 4.5 - 1.79D-07 5.83D-11 - + d= 0,ls=0.0,diis 9 -113.9913066092 -9.60D-07 1.36D-06 7.50D-09 4.3 + 9.64D-07 6.20D-09 + Grid integrated density: 14.999999995285 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 10 -113.9913066119 -2.72D-09 4.41D-07 2.15D-10 4.6 + 3.28D-07 2.78D-10 + Commencing ZORA Property Calculations ------------------------------------- - - Grid integrated density: 14.999999997096 + + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 -dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 138.89670927, 138.89670927) ppm -dia1(k,t,iat1,ispin)=( 1, 1, 1, 2)=( 132.09039944, 270.98710872) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( -1.92309523, -1.92309523) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 1, 2)=( -1.08493210, -3.00802733) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( -0.00000004, -0.00000004) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 1, 2)=( -0.00000004, -0.00000008) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( -2.94890153, -2.94890153) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 1, 2)=( -0.43587353, -3.38477506) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 129.29588575, 129.29588575) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 1, 2)=( 122.65144696, 251.94733271) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( -0.00000004, -0.00000004) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 1, 2)=( -0.00000004, -0.00000008) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( -0.00000002, -0.00000002) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 1, 2)=( -0.00000001, -0.00000003) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( 0.00000003, 0.00000003) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 1, 2)=( 0.00000003, 0.00000006) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 128.52574916, 128.52574916) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 1, 2)=( 121.59977150, 250.12552067) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -2.52098810, -2.52098810, -0.00000013, -0.00000013) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 2)=( 0.65940679, -1.86158131, -0.00000006, -0.00000019) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( -1.16898541, -1.16898541, 0.00000004, 0.00000004) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 2)=( 0.42524962, -0.74373579, -0.00000008, -0.00000003) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.00000000, -0.00000000, 0.00000001, 0.00000001) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 2)=( -0.00000000, -0.00000000, 0.00000007, 0.00000008) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( 0.19501640, 0.19501640, -0.00000008, -0.00000008) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 2)=( -0.45663344, -0.26161704, -0.00000004, -0.00000013) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( 0.11289694, 0.11289694, -0.00000026, -0.00000026) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 2)=( 1.70753950, 1.82043645, 0.00000009, -0.00000017) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( 0.00000000, 0.00000000, 0.00000020, 0.00000020) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 2)=( 0.00000000, 0.00000000, -0.00000005, 0.00000015) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( 0.00000000, 0.00000000, 166.98707626, 166.98707626) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 2)=( 0.00000000, 0.00000000, -87.20661349, 79.78046277) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( 0.00000000, 0.00000000, 285.15550792, 285.15550792) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 2)=( 0.00000000, 0.00000000, -181.84081754, 103.31469038) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -4.66310051, -4.66310051, -244.60303942, -244.60303942) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 2)=( 2.39372216, -2.26937835, 150.78881102, -93.81422839) ppm - Grid integrated density: 14.999999997096 +dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 138.89684275, 138.89684275) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 1, 2)=( 132.09047981, 270.98732256) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( -1.92309501, -1.92309501) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 2)=( -1.08491968, -3.00801469) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( -0.00000001, -0.00000001) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 1, 2)=( 0.00000000, -0.00000001) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( -2.94888479, -2.94888479) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 2)=( -0.43587574, -3.38476053) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 129.29600327, 129.29600327) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 2)=( 122.65155292, 251.94755619) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( -0.00000010, -0.00000010) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 2)=( -0.00000009, -0.00000019) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 2)=( 0.00000001, 0.00000001) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( -0.00000011, -0.00000011) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 2)=( -0.00000010, -0.00000021) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 128.52588804, 128.52588804) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 2)=( 121.59987536, 250.12576341) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -2.52096836, -2.52096836, -0.00000035, -0.00000035) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 2)=( 0.65940807, -1.86156029, -0.00000013, -0.00000048) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( -1.16897009, -1.16897009, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 2)=( 0.42524635, -0.74372374, -0.00000023, -0.00000023) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.00000000, -0.00000000, 0.00000011, 0.00000011) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 2)=( -0.00000000, -0.00000000, 0.00000020, 0.00000031) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( 0.19501472, 0.19501472, -0.00000023, -0.00000023) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 2)=( -0.45662594, -0.26161122, -0.00000009, -0.00000032) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( 0.11291503, 0.11291503, -0.00000050, -0.00000050) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 2)=( 1.70756582, 1.82048085, 0.00000042, -0.00000008) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( 0.00000001, 0.00000001, 0.00000041, 0.00000041) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 2)=( 0.00000000, 0.00000001, -0.00000025, 0.00000016) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( 0.00000000, 0.00000000, 166.98630544, 166.98630544) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 2)=( 0.00000000, 0.00000000, -87.20621042, 79.78009503) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( 0.00000000, 0.00000000, 285.15542529, 285.15542529) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 2)=( 0.00000000, 0.00000001, -181.84062720, 103.31479809) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -4.66307268, -4.66307268, -244.60273065, -244.60273065) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 2)=( 2.39374452, -2.26932815, 150.78854152, -93.81418912) ppm + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 -dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 210.26183239, 210.26183239) ppm -dia1(k,t,iat1,ispin)=( 1, 1, 2, 2)=( 201.26587026, 411.52770265) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( -0.92216202, -0.92216202) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 2, 2)=( 0.94849245, 0.02633043) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 210.26178522, 210.26178522) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 2, 2)=( 201.26585688, 411.52764209) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( -0.92216305, -0.92216305) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 2)=( 0.94849124, 0.02632819) ppm dia1(k,t,iat1,ispin)=( 1, 3, 2, 1)=( -0.00000002, -0.00000002) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 2, 2)=( -0.00000001, -0.00000003) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( -1.11378077, -1.11378077) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 2, 2)=( 0.74442665, -0.36935412) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 194.72498951, 194.72498951) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 2, 2)=( 190.05991101, 384.78490051) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( -0.00000016, -0.00000016) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 2, 2)=( -0.00000016, -0.00000032) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( -0.00000001, -0.00000001) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 2, 2)=( -0.00000001, -0.00000002) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( -0.00000009, -0.00000009) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 2, 2)=( -0.00000010, -0.00000019) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 198.97985154, 198.97985154) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 2, 2)=( 189.60265867, 388.58251021) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( 0.43118812, 0.43118812, -0.00000001, -0.00000001) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 2)=( 0.16916487, 0.60035298, 0.00000000, -0.00000000) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( -0.61108774, -0.61108774, 0.00000020, 0.00000020) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 2)=( 0.47120718, -0.13988055, -0.00000006, 0.00000015) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( -0.00000000, -0.00000000, -0.00000013, -0.00000013) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 2)=( -0.00000000, -0.00000000, 0.00000004, -0.00000010) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( 0.06634802, 0.06634802, -0.00000001, -0.00000001) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 2)=( 0.35708257, 0.42343059, 0.00000000, -0.00000001) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( -0.61210601, -0.61210601, -0.00000019, -0.00000019) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 2)=( 0.51459512, -0.09751089, -0.00000001, -0.00000019) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( 0.00000000, 0.00000000, 0.00000013, 0.00000013) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 2)=( -0.00000000, 0.00000000, 0.00000000, 0.00000013) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 0.00000000, 0.00000000, -42.26247914, -42.26247914) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 2)=( 0.00000000, 0.00000000, -14.41641472, -56.67889385) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( 0.00000000, 0.00000000, -2.55726287, -2.55726287) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 2)=( 0.00000000, 0.00000000, -52.50383433, -55.06109720) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( -1.86778081, -1.86778081, 18.79761638, 18.79761638) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 2)=( 0.55263389, -1.31514693, 39.40509700, 58.20271338) ppm - Grid integrated density: 14.999999997096 +dia1(k,t,iat1,ispin)=( 1, 3, 2, 2)=( -0.00000002, -0.00000004) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( -1.11379117, -1.11379117) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 2)=( 0.74440820, -0.36938297) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 194.72488412, 194.72488412) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 2)=( 190.05986998, 384.78475410) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( -0.00000007, -0.00000007) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 2)=( -0.00000007, -0.00000014) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( 0.00000003, 0.00000003) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 2)=( 0.00000003, 0.00000007) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( 0.00000002, 0.00000002) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 2)=( 0.00000002, 0.00000004) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 198.97977092, 198.97977092) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 2)=( 189.60262248, 388.58239341) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( 0.43118995, 0.43118995, 0.00000001, 0.00000001) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 2)=( 0.16916390, 0.60035384, 0.00000003, 0.00000004) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( -0.61110193, -0.61110193, 0.00000040, 0.00000040) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 2)=( 0.47119222, -0.13990971, -0.00000025, 0.00000015) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( -0.00000000, -0.00000000, -0.00000028, -0.00000028) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 2)=( 0.00000000, 0.00000000, 0.00000016, -0.00000012) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( 0.06634770, 0.06634770, 0.00000003, 0.00000003) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 2)=( 0.35708167, 0.42342937, 0.00000005, 0.00000007) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( -0.61211934, -0.61211934, -0.00000107, -0.00000107) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 2)=( 0.51457831, -0.09754103, -0.00000044, -0.00000151) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( 0.00000000, 0.00000000, 0.00000070, 0.00000070) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 2)=( -0.00000000, 0.00000000, 0.00000028, 0.00000098) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 0.00000000, 0.00000000, -42.26280908, -42.26280908) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 2)=( 0.00000000, 0.00000000, -14.41636877, -56.67917786) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( 0.00000000, 0.00000000, -2.55551705, -2.55551705) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 2)=( 0.00000000, 0.00000000, -52.50190634, -55.05742339) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( -1.86780010, -1.86780010, 18.79655841, 18.79655841) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 2)=( 0.55261468, -1.31518541, 39.40379507, 58.20035348) ppm + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 Wrote ZORA NMR data to ./cho_bp_props.zora_nmrcs In get_NMRHFine_ZORA:: zora:Knucl= F dft_zora_Hypefine: ofinite= F - nat_slc= 2 + nat_slc= 2 In dft_zora_Hyperfine:: atomnr( 1)= 1 In dft_zora_Hyperfine:: atomnr( 2)= 3 - starting at time 11.78s + starting at time 7.93s CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 12.00000000, 680775029.28673279) - Grid integrated density: 14.999999997096 + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 -gFCSD( 1, 1, 1)= 2.66022424 -gFCSD( 1, 1, 2)= 0.40292568 +gFCSD( 1, 1, 1)= 2.66021016 +gFCSD( 1, 1, 2)= 0.40292530 gFCSD( 1, 1, 3)= 0.00000000 -gFCSD( 1, 2, 1)= 0.40292568 -gFCSD( 1, 2, 2)= 3.13812134 +gFCSD( 1, 2, 1)= 0.40292530 +gFCSD( 1, 2, 2)= 3.13811556 gFCSD( 1, 2, 3)= 0.00000000 gFCSD( 1, 3, 1)= 0.00000000 gFCSD( 1, 3, 2)= 0.00000000 -gFCSD( 1, 3, 3)= 2.45708562 - starting at time 13.20s -CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 3,F, 1.00782500, 2118265472.55233645) - Grid integrated density: 14.999999997096 +gFCSD( 1, 3, 3)= 2.45707523 + starting at time 8.15s +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 3,F, 1.00782500, 2118265472.55233502) + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 -gFCSD( 3, 1, 1)= 0.63769544 -gFCSD( 3, 1, 2)= -0.02506421 +gFCSD( 3, 1, 1)= 0.63769575 +gFCSD( 3, 1, 2)= -0.02506455 gFCSD( 3, 1, 3)= -0.00000000 -gFCSD( 3, 2, 1)= -0.02506421 -gFCSD( 3, 2, 2)= 0.64484634 +gFCSD( 3, 2, 1)= -0.02506455 +gFCSD( 3, 2, 2)= 0.64484622 gFCSD( 3, 2, 3)= 0.00000000 gFCSD( 3, 3, 1)= -0.00000000 gFCSD( 3, 3, 2)= 0.00000000 -gFCSD( 3, 3, 3)= 0.60042353 - Grid integrated density: 14.999999997096 +gFCSD( 3, 3, 3)= 0.60042359 + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 Wrote ZORA NMR data to ./cho_bp_props.zora_nmrhyp @@ -613,71 +625,71 @@ gFCSD( 3, 3, 3)= 0.60042353 In dft_zora_EPR:: slc_spinpolAO= 0 WARNING: SLC A-B contrib In dft_zora_EPR:: zora:Knucl= F - Grid integrated density: 14.999999997096 + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( 0.00064023, -0.00000000, 0.00064023, -0.00769393, -0.00705369, -0.02588501, -0.03293870) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( -0.00193995, -0.00000000, -0.00193995, 0.00471154, 0.00277159, -0.01367781, -0.01090621) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( -0.54854752, 0.54854752, -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( -0.00371521, 0.00000000, -0.00371521, -0.00318533, -0.00690054, -0.00575912, -0.01265966) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( 0.00305093, -0.00000000, 0.00305093, -0.00698539, -0.00393446, -0.04070954, -0.04464400) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( -1.66800888, 1.66800888, 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, 0.00000000, -0.00000000, -0.00000000, -0.00000000) -(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)=( 1.27803077, -1.28056154, -0.00253077, -0.01467931, -0.01721008, -0.02157656, -0.03878665) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( 0.00064023, -0.00000000, 0.00064023, -0.00769387, -0.00705364, -0.02588484, -0.03293848) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( -0.00193994, -0.00000000, -0.00193994, 0.00471150, 0.00277156, -0.01367774, -0.01090618) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( -0.54854425, 0.54854425, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( -0.00371522, 0.00000000, -0.00371522, -0.00318527, -0.00690049, -0.00575915, -0.01265964) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( 0.00305097, -0.00000001, 0.00305096, -0.00698545, -0.00393449, -0.04070956, -0.04464405) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( -1.66800995, 1.66800995, 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, -0.00000000, -0.00000000, -0.00000000, -0.00000000) +(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)=( 1.27803040, -1.28056116, -0.00253076, -0.01467932, -0.01721008, -0.02157645, -0.03878653) Wrote ZORA NMR data to ./cho_bp_props.zora_nmrgshift Wrote ZORA NMR data to ./cho_bp_props.zora_nmrgshift_AB - ==> nlist= 1 + ==> nlist= 1 xyz_EFG( 3)=( 17.70386351, 39.57818417, 56.69177966) - Grid integrated density: 14.999999997096 + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 1, 1, 1)=( 0.07855959, 0.07855959) -zora-efg( 4, 3, 1, 2, 1)=( 0.06851734, 0.14707692) - Grid integrated density: 14.999999997096 +zora-efg( 4, 3, 1, 1, 1)=( 0.07855956, 0.07855956) +zora-efg( 4, 3, 1, 2, 1)=( 0.06851708, 0.14707663) + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 2, 1, 2)=( 0.25255559, 0.25255559) -zora-efg( 4, 3, 2, 2, 2)=( 0.23536380, 0.48791939) - Grid integrated density: 14.999999997096 +zora-efg( 4, 3, 2, 1, 2)=( 0.25255616, 0.25255616) +zora-efg( 4, 3, 2, 2, 2)=( 0.23536457, 0.48792073) + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 3, 1, 3)=( -0.33111518, -0.33111518) -zora-efg( 4, 3, 3, 2, 3)=( -0.30388113, -0.63499631) - Grid integrated density: 14.999999997096 +zora-efg( 4, 3, 3, 1, 3)=( -0.33111572, -0.33111572) +zora-efg( 4, 3, 3, 2, 3)=( -0.30388165, -0.63499737) + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 4, 1, 4)=( -0.42990675, -0.42990675) -zora-efg( 4, 3, 4, 2, 4)=( -0.40484010, -0.83474685) - Grid integrated density: 14.999999997096 +zora-efg( 4, 3, 4, 1, 4)=( -0.42990773, -0.42990773) +zora-efg( 4, 3, 4, 2, 4)=( -0.40484074, -0.83474848) + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 zora-efg( 4, 3, 5, 1, 5)=( 0.00000000, 0.00000000) zora-efg( 4, 3, 5, 2, 5)=( 0.00000000, 0.00000000) - Grid integrated density: 14.999999997096 + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 zora-efg( 4, 3, 6, 1, 6)=( 0.00000000, 0.00000000) zora-efg( 4, 3, 6, 2, 6)=( -0.00000000, -0.00000000) xyz_EFG( 3)=( 17.70386351, 39.57818417, 56.69177966) - Grid integrated density: 14.999999997096 + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 1, 1, 7)=( 0.00001985, 0.00001985) zora-efg( 3, 3, 1, 2, 7)=( 0.00002067, 0.00004052) - Grid integrated density: 14.999999997096 + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 2, 1, 8)=( 0.00004623, 0.00004623) zora-efg( 3, 3, 2, 2, 8)=( 0.00004345, 0.00008968) - Grid integrated density: 14.999999997096 + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 3, 1, 9)=( -0.00006607, -0.00006607) zora-efg( 3, 3, 3, 2, 9)=( -0.00006412, -0.00013020) - Grid integrated density: 14.999999997096 + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 4, 1, 10)=( -0.00008829, -0.00008829) zora-efg( 3, 3, 4, 2, 10)=( -0.00008639, -0.00017468) - Grid integrated density: 14.999999997096 + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 5, 1, 11)=( -0.00000000, -0.00000000) zora-efg( 3, 3, 5, 2, 11)=( 0.00000000, -0.00000000) - Grid integrated density: 14.999999997096 + Grid integrated density: 14.999999995016 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 6, 1, 12)=( 0.00000000, 0.00000000) zora-efg( 3, 3, 6, 2, 12)=( -0.00000000, 0.00000000) @@ -686,402 +698,402 @@ zora-efg( 3, 3, 6, 2, 12)=( -0.00000000, 0.00000000) - Total DFT energy = -113.991306613400 - One electron energy = -206.953908816478 - Coulomb energy = 80.932059653519 - Exchange-Corr. energy = -14.299233858870 + Total DFT energy = -113.991306611909 + One electron energy = -206.953874113831 + Coulomb energy = 80.932020601324 + Exchange-Corr. energy = -14.299229507831 Nuclear repulsion energy = 26.329776408429 - Scaling correction = 0.038086868150 + Scaling correction = 0.038086879974 - Numeric. integr. density = 14.999999997596 + Numeric. integr. density = 14.999999995285 + + Total iterative time = 10.8s - Total iterative time = 25.9s - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.884414D+01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.555790 2 O s 21 0.461813 2 O s - + Vector 2 Occ=1.000000D+00 E=-1.000388D+01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566175 1 C s 2 0.456010 1 C s 6 0.025495 1 C s - - Vector 3 Occ=1.000000D+00 E=-1.025005D+00 + + Vector 3 Occ=1.000000D+00 E=-1.025007D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.516059 2 O s 29 0.333189 2 O s - 6 0.249846 1 C s 21 -0.175827 2 O s - 26 -0.116855 2 O px 7 0.115014 1 C px - 20 -0.111480 2 O s 3 0.098135 1 C px - 2 -0.095706 1 C s 22 -0.082302 2 O px - - Vector 4 Occ=1.000000D+00 E=-5.576516D-01 + 25 0.516059 2 O s 29 0.333188 2 O s + 6 0.249847 1 C s 21 -0.175826 2 O s + 26 -0.116856 2 O px 7 0.115014 1 C px + 20 -0.111480 2 O s 3 0.098136 1 C px + 2 -0.095707 1 C s 22 -0.082303 2 O px + + Vector 4 Occ=1.000000D+00 E=-5.576533D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.403856 1 C s 10 0.272148 1 C s - 29 -0.273248 2 O s 25 -0.249315 2 O s + 6 0.403858 1 C s 10 0.272148 1 C s + 29 -0.273247 2 O s 25 -0.249315 2 O s 40 0.199614 3 H s 39 0.147172 3 H s - 2 -0.139023 1 C s 26 -0.117876 2 O px + 2 -0.139023 1 C s 26 -0.117875 2 O px 8 0.099162 1 C py 1 -0.089840 1 C s - - Vector 5 Occ=1.000000D+00 E=-4.473737D-01 + + Vector 5 Occ=1.000000D+00 E=-4.473748D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.288999 2 O px 29 0.272156 2 O s - 22 0.209452 2 O px 30 0.209516 2 O px - 25 0.194752 2 O s 7 -0.165147 1 C px - 27 0.163050 2 O py 8 0.158769 1 C py - 40 0.134952 3 H s 6 -0.125649 1 C s - - Vector 6 Occ=1.000000D+00 E=-3.967513D-01 + 26 0.288998 2 O px 29 0.272159 2 O s + 22 0.209452 2 O px 30 0.209515 2 O px + 25 0.194755 2 O s 7 -0.165146 1 C px + 27 0.163050 2 O py 8 0.158770 1 C py + 40 0.134951 3 H s 6 -0.125651 1 C s + + Vector 6 Occ=1.000000D+00 E=-3.967529D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.364997 2 O pz 32 0.295368 2 O pz - 24 0.250783 2 O pz 9 0.239653 1 C pz - 13 0.162322 1 C pz 5 0.158344 1 C pz + 28 0.364997 2 O pz 32 0.295367 2 O pz + 24 0.250783 2 O pz 9 0.239654 1 C pz + 13 0.162323 1 C pz 5 0.158344 1 C pz 16 0.071251 1 C dxz 35 -0.041023 2 O dxz - - Vector 7 Occ=1.000000D+00 E=-3.856342D-01 + + Vector 7 Occ=1.000000D+00 E=-3.856359D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.304028 2 O py 31 0.245848 2 O py - 23 0.210329 2 O py 10 -0.191534 1 C s - 7 0.184610 1 C px 26 -0.168605 2 O px - 8 0.166091 1 C py 30 -0.133025 2 O px - 3 0.131794 1 C px 12 0.127072 1 C py - - Vector 8 Occ=1.000000D+00 E=-1.782000D-01 + 27 0.304027 2 O py 31 0.245846 2 O py + 23 0.210328 2 O py 10 -0.191535 1 C s + 7 0.184611 1 C px 26 -0.168605 2 O px + 8 0.166093 1 C py 30 -0.133024 2 O px + 3 0.131794 1 C px 12 0.127073 1 C py + + Vector 8 Occ=1.000000D+00 E=-1.782017D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.527126 1 C s 31 0.339920 2 O py - 27 0.285307 2 O py 40 -0.285688 3 H s - 8 -0.254269 1 C py 12 -0.226216 1 C py - 41 -0.225924 3 H s 23 0.204060 2 O py - 6 0.189929 1 C s 4 -0.166073 1 C py - - Vector 9 Occ=0.000000D+00 E=-9.292846D-02 + 10 0.527123 1 C s 31 0.339921 2 O py + 27 0.285309 2 O py 40 -0.285688 3 H s + 8 -0.254269 1 C py 12 -0.226215 1 C py + 41 -0.225922 3 H s 23 0.204062 2 O py + 6 0.189928 1 C s 4 -0.166073 1 C py + + Vector 9 Occ=0.000000D+00 E=-9.293039D-02 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.538292 1 C pz 32 -0.422353 2 O pz - 9 0.388749 1 C pz 28 -0.284514 2 O pz - 5 0.243034 1 C pz 24 -0.207748 2 O pz + 13 0.538290 1 C pz 32 -0.422354 2 O pz + 9 0.388750 1 C pz 28 -0.284515 2 O pz + 5 0.243035 1 C pz 24 -0.207749 2 O pz 16 -0.047660 1 C dxz 44 0.031888 3 H pz - - Vector 10 Occ=0.000000D+00 E= 4.479956D-02 + + Vector 10 Occ=0.000000D+00 E= 4.479858D-02 MO Center= 9.2D+00, 2.1D+01, 3.0D+01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.835712 3 H s 10 -1.207325 1 C s - 12 -0.669561 1 C py 11 0.289014 1 C px + 41 1.835709 3 H s 10 -1.207323 1 C s + 12 -0.669559 1 C py 11 0.289013 1 C px 8 -0.205321 1 C py 31 0.203331 2 O py - 6 -0.193929 1 C s 4 -0.152682 1 C py + 6 -0.193931 1 C s 4 -0.152682 1 C py 27 0.073627 2 O py 2 0.072935 1 C s - - Vector 11 Occ=0.000000D+00 E= 1.648238D-01 + + Vector 11 Occ=0.000000D+00 E= 1.648228D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.812971 2 O s 10 1.667326 1 C s - 11 1.632299 1 C px 30 0.653292 2 O px - 41 0.232456 3 H s 25 -0.218954 2 O s - 40 -0.201601 3 H s 7 0.121873 1 C px - 26 0.092512 2 O px 21 0.087596 2 O s - - Vector 12 Occ=0.000000D+00 E= 3.118257D-01 + 29 -1.812970 2 O s 10 1.667323 1 C s + 11 1.632299 1 C px 30 0.653291 2 O px + 41 0.232457 3 H s 25 -0.218955 2 O s + 40 -0.201600 3 H s 7 0.121874 1 C px + 26 0.092513 2 O px 21 0.087596 2 O s + + Vector 12 Occ=0.000000D+00 E= 3.118245D-01 MO Center= 9.5D+00, 2.0D+01, 3.0D+01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.614285 3 H s 11 0.754288 1 C px - 41 -0.616335 3 H s 10 -0.604022 1 C s - 12 -0.553552 1 C py 8 -0.444087 1 C py - 29 -0.273986 2 O s 31 0.221736 2 O py - 4 -0.161386 1 C py 39 0.146356 3 H s - - Vector 13 Occ=0.000000D+00 E= 3.498458D-01 + 40 1.614278 3 H s 11 0.754285 1 C px + 41 -0.616340 3 H s 10 -0.604026 1 C s + 12 -0.553533 1 C py 8 -0.444094 1 C py + 29 -0.273982 2 O s 31 0.221733 2 O py + 4 -0.161388 1 C py 39 0.146356 3 H s + + Vector 13 Occ=0.000000D+00 E= 3.498441D-01 MO Center= 9.9D+00, 1.9D+01, 3.0D+01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.367740 1 C py 8 -0.618059 1 C py - 40 -0.538855 3 H s 6 0.510050 1 C s - 10 -0.471677 1 C s 7 -0.250348 1 C px - 4 -0.175913 1 C py 31 -0.157754 2 O py - 29 0.154800 2 O s 19 0.097083 1 C dzz - - Vector 14 Occ=0.000000D+00 E= 3.532692D-01 + 12 1.367747 1 C py 8 -0.618052 1 C py + 40 -0.538875 3 H s 6 0.510049 1 C s + 10 -0.471669 1 C s 7 -0.250347 1 C px + 4 -0.175911 1 C py 31 -0.157758 2 O py + 29 0.154802 2 O s 19 0.097083 1 C dzz + + Vector 14 Occ=0.000000D+00 E= 3.532675D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.214222 1 C pz 9 -0.841641 1 C pz - 5 -0.245396 1 C pz 32 -0.071205 2 O pz - 16 -0.062295 1 C dxz 28 -0.038019 2 O pz + 13 1.214223 1 C pz 9 -0.841640 1 C pz + 5 -0.245396 1 C pz 32 -0.071206 2 O pz + 16 -0.062296 1 C dxz 28 -0.038019 2 O pz 35 0.037653 2 O dxz - - Vector 15 Occ=0.000000D+00 E= 5.143393D-01 + + Vector 15 Occ=0.000000D+00 E= 5.143379D-01 MO Center= 9.5D+00, 2.1D+01, 3.0D+01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.214520 1 C s 41 -1.982833 3 H s - 12 1.354679 1 C py 6 -1.330759 1 C s - 11 -0.752173 1 C px 8 -0.404913 1 C py + 10 3.214523 1 C s 41 -1.982835 3 H s + 12 1.354681 1 C py 6 -1.330759 1 C s + 11 -0.752173 1 C px 8 -0.404912 1 C py 7 0.245652 1 C px 19 -0.222877 1 C dzz - 17 -0.214312 1 C dyy 29 -0.202545 2 O s - - Vector 16 Occ=0.000000D+00 E= 5.570522D-01 + 17 -0.214312 1 C dyy 29 -0.202546 2 O s + + Vector 16 Occ=0.000000D+00 E= 5.570500D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.009298 1 C px 30 0.943126 2 O px - 11 -0.763256 1 C px 6 0.737676 1 C s - 41 -0.389077 3 H s 3 0.316044 1 C px - 10 0.280994 1 C s 29 -0.253460 2 O s - 12 0.242132 1 C py 25 -0.229487 2 O s - - Vector 17 Occ=0.000000D+00 E= 6.666202D-01 + 7 1.009296 1 C px 30 0.943114 2 O px + 11 -0.763262 1 C px 6 0.737673 1 C s + 41 -0.389078 3 H s 3 0.316045 1 C px + 10 0.280990 1 C s 29 -0.253452 2 O s + 12 0.242132 1 C py 25 -0.229486 2 O s + + Vector 17 Occ=0.000000D+00 E= 6.666196D-01 MO Center= 1.2D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.537833 2 O px 10 0.733909 1 C s - 29 -0.679027 2 O s 26 -0.628118 2 O px - 11 0.399435 1 C px 14 0.319459 1 C dxx - 6 0.312352 1 C s 22 -0.256618 2 O px - 25 -0.176660 2 O s 7 0.132163 1 C px - - Vector 18 Occ=0.000000D+00 E= 7.540642D-01 + 30 1.537842 2 O px 10 0.733916 1 C s + 29 -0.679035 2 O s 26 -0.628117 2 O px + 11 0.399433 1 C px 14 0.319459 1 C dxx + 6 0.312357 1 C s 22 -0.256617 2 O px + 25 -0.176660 2 O s 7 0.132170 1 C px + + Vector 18 Occ=0.000000D+00 E= 7.540635D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.387441 2 O pz 28 -0.782395 2 O pz - 13 -0.535504 1 C pz 24 -0.257318 2 O pz - 44 -0.085590 3 H pz 16 -0.083487 1 C dxz + 32 1.387440 2 O pz 28 -0.782395 2 O pz + 13 -0.535503 1 C pz 24 -0.257318 2 O pz + 44 -0.085590 3 H pz 16 -0.083486 1 C dxz 5 0.063718 1 C pz 18 -0.042148 1 C dyz - 35 0.036680 2 O dxz - - Vector 19 Occ=0.000000D+00 E= 7.843197D-01 + 35 0.036681 2 O dxz + + Vector 19 Occ=0.000000D+00 E= 7.843192D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.536915 2 O py 12 -1.093748 1 C py - 10 -0.834645 1 C s 27 -0.750709 2 O py - 41 0.466624 3 H s 40 0.366424 3 H s - 11 0.259818 1 C px 23 -0.236130 2 O py - 6 0.194122 1 C s 15 -0.164374 1 C dxy - - Vector 20 Occ=0.000000D+00 E= 1.014917D+00 + 31 1.536914 2 O py 12 -1.093746 1 C py + 10 -0.834638 1 C s 27 -0.750709 2 O py + 41 0.466622 3 H s 40 0.366423 3 H s + 11 0.259820 1 C px 23 -0.236130 2 O py + 6 0.194123 1 C s 15 -0.164374 1 C dxy + + Vector 20 Occ=0.000000D+00 E= 1.014915D+00 MO Center= 9.8D+00, 2.0D+01, 3.0D+01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.113370 1 C dyz 44 0.554730 3 H pz - 16 -0.324420 1 C dxz 13 -0.299389 1 C pz - 32 0.299064 2 O pz 37 0.075989 2 O dyz + 18 1.113372 1 C dyz 44 0.554728 3 H pz + 16 -0.324419 1 C dxz 13 -0.299389 1 C pz + 32 0.299065 2 O pz 37 0.075989 2 O dyz 35 0.054011 2 O dxz 28 -0.053063 2 O pz 9 -0.026181 1 C pz - - Vector 21 Occ=0.000000D+00 E= 1.095886D+00 + + Vector 21 Occ=0.000000D+00 E= 1.095885D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.007897 2 O s 10 -1.770072 1 C s - 30 -1.168232 2 O px 25 -1.082077 2 O s - 11 -0.714670 1 C px 15 -0.571591 1 C dxy - 7 -0.383181 1 C px 42 -0.379193 3 H px - 19 0.297609 1 C dzz 31 0.294576 2 O py - - Vector 22 Occ=0.000000D+00 E= 1.155064D+00 + 29 3.007867 2 O s 10 -1.770059 1 C s + 30 -1.168222 2 O px 25 -1.082068 2 O s + 11 -0.714659 1 C px 15 -0.571598 1 C dxy + 7 -0.383178 1 C px 42 -0.379195 3 H px + 19 0.297612 1 C dzz 31 0.294580 2 O py + + Vector 22 Occ=0.000000D+00 E= 1.155063D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.507627 2 O s 10 -1.613110 1 C s - 11 -1.332411 1 C px 30 -1.066140 2 O px - 25 -1.058480 2 O s 15 0.606194 1 C dxy - 17 0.493988 1 C dyy 7 -0.457924 1 C px - 19 -0.387843 1 C dzz 6 -0.335429 1 C s - - Vector 23 Occ=0.000000D+00 E= 1.280058D+00 + 29 3.507650 2 O s 10 -1.613121 1 C s + 11 -1.332416 1 C px 30 -1.066149 2 O px + 25 -1.058489 2 O s 15 0.606189 1 C dxy + 17 0.493987 1 C dyy 7 -0.457927 1 C px + 19 -0.387842 1 C dzz 6 -0.335431 1 C s + + Vector 23 Occ=0.000000D+00 E= 1.280056D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.564425 1 C dxz 18 0.748804 1 C dyz - 32 -0.363500 2 O pz 13 0.296341 1 C pz - 35 -0.217794 2 O dxz 44 -0.157716 3 H pz + 16 1.564426 1 C dxz 18 0.748803 1 C dyz + 32 -0.363500 2 O pz 13 0.296342 1 C pz + 35 -0.217794 2 O dxz 44 -0.157717 3 H pz 28 -0.107836 2 O pz 37 0.070477 2 O dyz 24 -0.065242 2 O pz - - Vector 24 Occ=0.000000D+00 E= 1.378962D+00 + + Vector 24 Occ=0.000000D+00 E= 1.378960D+00 MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.395122 3 H s 15 1.198448 1 C dxy - 10 -0.832068 1 C s 12 -0.590908 1 C py + 40 1.395123 3 H s 15 1.198449 1 C dxy + 10 -0.832072 1 C s 12 -0.590909 1 C py 19 0.556044 1 C dzz 17 -0.473344 1 C dyy - 29 0.392313 2 O s 39 -0.328570 3 H s - 11 0.225131 1 C px 41 -0.225520 3 H s - - Vector 25 Occ=0.000000D+00 E= 1.519195D+00 + 29 0.392318 2 O s 39 -0.328569 3 H s + 11 0.225129 1 C px 41 -0.225520 3 H s + + Vector 25 Occ=0.000000D+00 E= 1.519194D+00 MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.517516 2 O s 10 -1.142185 1 C s - 11 -0.867608 1 C px 19 0.710277 1 C dzz - 15 -0.705063 1 C dxy 42 0.600705 3 H px - 14 -0.478307 1 C dxx 43 0.419301 3 H py - 26 -0.355033 2 O px 12 -0.263567 1 C py - - Vector 26 Occ=0.000000D+00 E= 1.685080D+00 + 29 1.517518 2 O s 10 -1.142186 1 C s + 11 -0.867610 1 C px 19 0.710277 1 C dzz + 15 -0.705062 1 C dxy 42 0.600705 3 H px + 14 -0.478308 1 C dxx 43 0.419301 3 H py + 26 -0.355034 2 O px 12 -0.263566 1 C py + + Vector 26 Occ=0.000000D+00 E= 1.685079D+00 MO Center= 9.7D+00, 2.0D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.198656 1 C dyz 44 -0.954964 3 H pz - 16 -0.809040 1 C dxz 13 0.246821 1 C pz - 37 0.200929 2 O dyz 35 0.140079 2 O dxz + 18 1.198655 1 C dyz 44 -0.954965 3 H pz + 16 -0.809039 1 C dxz 13 0.246822 1 C pz + 37 0.200929 2 O dyz 35 0.140078 2 O dxz 5 0.124025 1 C pz 28 0.108969 2 O pz 32 -0.073566 2 O pz 24 0.053982 2 O pz - - Vector 27 Occ=0.000000D+00 E= 1.956236D+00 + + Vector 27 Occ=0.000000D+00 E= 1.956234D+00 MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.965495 1 C dxx 17 -0.918740 1 C dyy - 25 -0.633339 2 O s 42 0.540917 3 H px - 19 -0.535114 1 C dzz 26 0.526927 2 O px - 30 -0.441580 2 O px 29 0.421575 2 O s - 43 0.408288 3 H py 15 -0.326492 1 C dxy - - Vector 28 Occ=0.000000D+00 E= 2.107608D+00 + 14 0.965494 1 C dxx 17 -0.918741 1 C dyy + 25 -0.633339 2 O s 42 0.540918 3 H px + 19 -0.535114 1 C dzz 26 0.526926 2 O px + 30 -0.441581 2 O px 29 0.421577 2 O s + 43 0.408289 3 H py 15 -0.326492 1 C dxy + + Vector 28 Occ=0.000000D+00 E= 2.107607D+00 MO Center= 9.7D+00, 2.1D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.607126 3 H s 39 -1.248173 3 H s - 41 -0.914466 3 H s 10 0.619556 1 C s - 8 -0.601953 1 C py 4 0.525574 1 C py - 7 0.452463 1 C px 15 -0.408995 1 C dxy - 34 0.327453 2 O dxy 19 -0.281221 1 C dzz - - Vector 29 Occ=0.000000D+00 E= 2.324279D+00 + 40 1.607118 3 H s 39 -1.248170 3 H s + 41 -0.914466 3 H s 10 0.619560 1 C s + 8 -0.601953 1 C py 4 0.525577 1 C py + 7 0.452461 1 C px 15 -0.408998 1 C dxy + 34 0.327453 2 O dxy 19 -0.281223 1 C dzz + + Vector 29 Occ=0.000000D+00 E= 2.324278D+00 MO Center= 9.6D+00, 2.1D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 2.687036 3 H s 43 -1.352066 3 H py - 10 -1.105613 1 C s 15 1.071223 1 C dxy - 42 0.917367 3 H px 12 -0.860331 1 C py - 39 -0.670479 3 H s 7 0.655053 1 C px - 6 -0.631093 1 C s 17 -0.583430 1 C dyy - - Vector 30 Occ=0.000000D+00 E= 2.455512D+00 + 40 2.687040 3 H s 43 -1.352065 3 H py + 10 -1.105609 1 C s 15 1.071219 1 C dxy + 42 0.917365 3 H px 12 -0.860331 1 C py + 39 -0.670485 3 H s 7 0.655055 1 C px + 6 -0.631090 1 C s 17 -0.583430 1 C dyy + + Vector 30 Occ=0.000000D+00 E= 2.455509D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.390924 1 C pz 5 -1.261296 1 C pz - 13 -0.573547 1 C pz 35 -0.321497 2 O dxz + 9 1.390925 1 C pz 5 -1.261296 1 C pz + 13 -0.573547 1 C pz 35 -0.321495 2 O dxz 16 -0.288338 1 C dxz 44 -0.171403 3 H pz - 37 0.123152 2 O dyz 18 0.107041 1 C dyz + 37 0.123151 2 O dyz 18 0.107042 1 C dyz 32 0.102094 2 O pz 28 -0.049940 2 O pz - - Vector 31 Occ=0.000000D+00 E= 2.501137D+00 + + Vector 31 Occ=0.000000D+00 E= 2.501133D+00 MO Center= 9.8D+00, 2.0D+01, 3.0D+01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.299133 1 C s 10 1.185722 1 C s - 8 1.101032 1 C py 19 -0.898128 1 C dzz - 4 -0.806807 1 C py 14 -0.728197 1 C dxx - 17 -0.615556 1 C dyy 3 -0.560577 1 C px - 7 0.543207 1 C px 15 -0.479783 1 C dxy - - Vector 32 Occ=0.000000D+00 E= 2.699741D+00 + 6 1.299135 1 C s 10 1.185727 1 C s + 8 1.101033 1 C py 19 -0.898130 1 C dzz + 4 -0.806805 1 C py 14 -0.728198 1 C dxx + 17 -0.615554 1 C dyy 3 -0.560578 1 C px + 7 0.543207 1 C px 15 -0.479785 1 C dxy + + Vector 32 Occ=0.000000D+00 E= 2.699740D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.805445 2 O dyy 38 0.794882 2 O dzz - 10 0.744977 1 C s 19 -0.601675 1 C dzz - 6 0.589530 1 C s 14 -0.504451 1 C dxx + 10 0.744975 1 C s 19 -0.601674 1 C dzz + 6 0.589528 1 C s 14 -0.504452 1 C dxx 12 0.334467 1 C py 41 -0.277387 3 H s - 8 -0.246066 1 C py 7 0.241145 1 C px - - Vector 33 Occ=0.000000D+00 E= 2.711567D+00 + 8 -0.246070 1 C py 7 0.241144 1 C px + + Vector 33 Occ=0.000000D+00 E= 2.711566D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.722071 2 O dyz 18 -0.419199 1 C dyz - 44 0.144391 3 H pz 9 -0.107260 1 C pz - 5 0.082187 1 C pz 16 0.072836 1 C dxz - - Vector 34 Occ=0.000000D+00 E= 2.995540D+00 + 37 1.722071 2 O dyz 18 -0.419198 1 C dyz + 44 0.144391 3 H pz 9 -0.107259 1 C pz + 5 0.082186 1 C pz 16 0.072836 1 C dxz + + Vector 34 Occ=0.000000D+00 E= 2.995537D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.097522 1 C dxx 7 1.507436 1 C px - 6 -1.219858 1 C s 17 1.188473 1 C dyy - 29 -1.170559 2 O s 3 -0.816461 1 C px - 19 0.775498 1 C dzz 8 0.756816 1 C py - 26 0.740525 2 O px 30 0.668054 2 O px - - Vector 35 Occ=0.000000D+00 E= 3.192464D+00 + 14 2.097522 1 C dxx 7 1.507438 1 C px + 6 -1.219857 1 C s 17 1.188471 1 C dyy + 29 -1.170560 2 O s 3 -0.816462 1 C px + 19 0.775497 1 C dzz 8 0.756814 1 C py + 26 0.740525 2 O px 30 0.668055 2 O px + + Vector 35 Occ=0.000000D+00 E= 3.192463D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.857544 2 O dxz 16 0.986469 1 C dxz - 9 0.608982 1 C pz 32 -0.338211 2 O pz - 5 -0.327141 1 C pz 24 -0.064094 2 O pz + 35 1.857544 2 O dxz 16 0.986468 1 C dxz + 9 0.608981 1 C pz 32 -0.338211 2 O pz + 5 -0.327140 1 C pz 24 -0.064094 2 O pz 13 -0.041411 1 C pz 44 0.034903 3 H pz 18 -0.028059 1 C dyz - - Vector 36 Occ=0.000000D+00 E= 3.243321D+00 + + Vector 36 Occ=0.000000D+00 E= 3.243320D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.584742 2 O dxy 8 1.327291 1 C py - 40 -0.814845 3 H s 7 -0.654869 1 C px - 17 0.607252 1 C dyy 4 -0.583975 1 C py - 42 -0.514343 3 H px 43 0.388054 3 H py - 29 -0.375788 2 O s 3 0.352851 1 C px - - Vector 37 Occ=0.000000D+00 E= 3.366462D+00 + 34 1.584738 2 O dxy 8 1.327297 1 C py + 40 -0.814851 3 H s 7 -0.654874 1 C px + 17 0.607258 1 C dyy 4 -0.583976 1 C py + 42 -0.514346 3 H px 43 0.388059 3 H py + 29 -0.375790 2 O s 3 0.352853 1 C px + + Vector 37 Occ=0.000000D+00 E= 3.366460D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.609503 1 C dxy 8 -1.063997 1 C py - 40 0.962824 3 H s 17 -0.935604 1 C dyy - 43 -0.937387 3 H py 29 0.914683 2 O s - 34 0.915969 2 O dxy 7 0.773379 1 C px - 14 -0.680842 1 C dxx 33 0.599359 2 O dxx - - Vector 38 Occ=0.000000D+00 E= 3.594710D+00 + 15 1.609507 1 C dxy 8 -1.063994 1 C py + 40 0.962823 3 H s 17 -0.935604 1 C dyy + 43 -0.937388 3 H py 29 0.914676 2 O s + 34 0.915976 2 O dxy 7 0.773382 1 C px + 14 -0.680840 1 C dxx 33 0.599355 2 O dxx + + Vector 38 Occ=0.000000D+00 E= 3.594708D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.463585 1 C px 29 -2.217385 2 O s - 30 1.343587 2 O px 10 1.178290 1 C s - 33 -1.050545 2 O dxx 15 0.962336 1 C dxy - 8 -0.950811 1 C py 14 0.906069 1 C dxx - 17 -0.759836 1 C dyy 40 0.761506 3 H s - - Vector 39 Occ=0.000000D+00 E= 4.661688D+00 + 7 2.463581 1 C px 29 -2.217388 2 O s + 30 1.343588 2 O px 10 1.178290 1 C s + 33 -1.050547 2 O dxx 15 0.962333 1 C dxy + 8 -0.950808 1 C py 14 0.906069 1 C dxx + 17 -0.759834 1 C dyy 40 0.761504 3 H s + + Vector 39 Occ=0.000000D+00 E= 4.661687D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.467540 2 O pz 24 -1.264155 2 O pz 32 -0.618337 2 O pz 16 -0.256926 1 C dxz - 13 0.211779 1 C pz 9 -0.161899 1 C pz + 13 0.211779 1 C pz 9 -0.161898 1 C pz 35 -0.125762 2 O dxz 5 0.073381 1 C pz 44 -0.044694 3 H pz 18 0.030436 1 C dyz - - Vector 40 Occ=0.000000D+00 E= 4.709962D+00 + + Vector 40 Occ=0.000000D+00 E= 4.709961D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1090,28 +1102,28 @@ zora-efg( 3, 3, 6, 2, 12)=( -0.00000000, 0.00000000) 12 0.394336 1 C py 40 -0.341001 3 H s 10 0.282298 1 C s 34 -0.181660 2 O dxy 43 0.152106 3 H py 11 -0.126983 1 C px - + Vector 41 Occ=0.000000D+00 E= 5.224426D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.042426 2 O s 26 -1.821275 2 O px - 7 -1.286773 1 C px 25 1.218896 2 O s - 22 1.108924 2 O px 14 -0.914936 1 C dxx - 36 -0.869712 2 O dyy 38 -0.856837 2 O dzz + 29 2.042425 2 O s 26 -1.821276 2 O px + 7 -1.286774 1 C px 25 1.218895 2 O s + 22 1.108924 2 O px 14 -0.914937 1 C dxx + 36 -0.869711 2 O dyy 38 -0.856836 2 O dzz 10 -0.784114 1 C s 11 -0.430935 1 C px - - Vector 42 Occ=0.000000D+00 E= 6.235872D+00 + + Vector 42 Occ=0.000000D+00 E= 6.235870D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.100216 2 O s 33 -1.908426 2 O dxx - 26 1.409842 2 O px 38 -1.324999 2 O dzz - 36 -1.298752 2 O dyy 7 1.219799 1 C px - 14 0.966092 1 C dxx 29 0.755972 2 O s + 25 2.100217 2 O s 33 -1.908426 2 O dxx + 26 1.409840 2 O px 38 -1.325000 2 O dzz + 36 -1.298753 2 O dyy 7 1.219798 1 C px + 14 0.966091 1 C dxx 29 0.755973 2 O s 22 -0.625004 2 O px 21 -0.610262 2 O s - - Vector 43 Occ=0.000000D+00 E= 2.590515D+01 + + Vector 43 Occ=0.000000D+00 E= 2.590514D+01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1120,8 +1132,8 @@ zora-efg( 3, 3, 6, 2, 12)=( -0.00000000, 0.00000000) 14 0.627720 1 C dxx 19 0.577433 1 C dzz 10 -0.386685 1 C s 41 0.187212 3 H s 40 -0.136192 3 H s 8 0.122948 1 C py - - Vector 44 Occ=0.000000D+00 E= 5.451447D+01 + + Vector 44 Occ=0.000000D+00 E= 5.451446D+01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1130,419 +1142,419 @@ zora-efg( 3, 3, 6, 2, 12)=( -0.00000000, 0.00000000) 36 0.561636 2 O dyy 38 0.564228 2 O dzz 29 -0.424126 2 O s 10 0.191793 1 C s 26 -0.132563 2 O px 7 -0.127476 1 C px - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.883664D+01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.556003 2 O s 21 0.461881 2 O s - - Vector 2 Occ=1.000000D+00 E=-9.995727D+00 + + Vector 2 Occ=1.000000D+00 E=-9.995733D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566394 1 C s 2 0.456276 1 C s - - Vector 3 Occ=1.000000D+00 E=-1.012760D+00 + + Vector 3 Occ=1.000000D+00 E=-1.012762D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.506989 2 O s 29 0.332390 2 O s + 25 0.506989 2 O s 29 0.332389 2 O s 6 0.247841 1 C s 21 -0.173968 2 O s - 7 0.120729 1 C px 26 -0.117628 2 O px - 20 -0.110524 2 O s 3 0.099381 1 C px + 7 0.120730 1 C px 26 -0.117629 2 O px + 20 -0.110524 2 O s 3 0.099382 1 C px 2 -0.095278 1 C s 22 -0.083538 2 O px - - Vector 4 Occ=1.000000D+00 E=-5.376135D-01 + + Vector 4 Occ=1.000000D+00 E=-5.376153D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.391102 1 C s 29 -0.282539 2 O s - 10 0.270737 1 C s 25 -0.253136 2 O s + 6 0.391103 1 C s 29 -0.282538 2 O s + 10 0.270738 1 C s 25 -0.253136 2 O s 40 0.182465 3 H s 39 0.139471 3 H s - 2 -0.135343 1 C s 26 -0.127256 2 O px - 8 0.124324 1 C py 22 -0.093667 2 O px - - Vector 5 Occ=1.000000D+00 E=-4.299953D-01 + 2 -0.135343 1 C s 26 -0.127254 2 O px + 8 0.124324 1 C py 22 -0.093666 2 O px + + Vector 5 Occ=1.000000D+00 E=-4.299968D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.305430 2 O px 29 0.278298 2 O s - 30 0.230899 2 O px 22 0.223363 2 O px - 25 0.197655 2 O s 7 -0.195909 1 C px - 3 -0.144422 1 C px 8 0.135657 1 C py - 40 0.131292 3 H s 27 0.114424 2 O py - - Vector 6 Occ=1.000000D+00 E=-3.891082D-01 + 26 0.305430 2 O px 29 0.278300 2 O s + 30 0.230898 2 O px 22 0.223363 2 O px + 25 0.197657 2 O s 7 -0.195910 1 C px + 3 -0.144422 1 C px 8 0.135656 1 C py + 40 0.131291 3 H s 27 0.114423 2 O py + + Vector 6 Occ=1.000000D+00 E=-3.891100D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.366475 2 O pz 32 0.303711 2 O pz - 24 0.252618 2 O pz 9 0.230872 1 C pz - 13 0.158092 1 C pz 5 0.153925 1 C pz - 16 0.078300 1 C dxz 35 -0.041117 2 O dxz - - Vector 7 Occ=1.000000D+00 E=-3.500546D-01 + 28 0.366475 2 O pz 32 0.303710 2 O pz + 24 0.252618 2 O pz 9 0.230873 1 C pz + 13 0.158092 1 C pz 5 0.153926 1 C pz + 16 0.078300 1 C dxz 35 -0.041118 2 O dxz + + Vector 7 Occ=1.000000D+00 E=-3.500565D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.329928 2 O py 31 0.291920 2 O py - 23 0.230595 2 O py 10 -0.193763 1 C s - 8 0.151483 1 C py 7 0.142768 1 C px + 27 0.329928 2 O py 31 0.291919 2 O py + 23 0.230596 2 O py 10 -0.193762 1 C s + 8 0.151484 1 C py 7 0.142768 1 C px 6 -0.136259 1 C s 12 0.130170 1 C py 26 -0.119109 2 O px 4 0.109462 1 C py - - Vector 8 Occ=0.000000D+00 E=-1.170744D-01 + + Vector 8 Occ=0.000000D+00 E=-1.170763D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.617523 1 C s 31 0.335293 2 O py - 40 -0.290592 3 H s 27 0.261806 2 O py - 41 -0.259386 3 H s 12 -0.248348 1 C py - 8 -0.238780 1 C py 6 0.185401 1 C s - 23 0.186242 2 O py 11 -0.170661 1 C px - - Vector 9 Occ=0.000000D+00 E=-7.649698D-02 + 10 0.617519 1 C s 31 0.335292 2 O py + 40 -0.290593 3 H s 27 0.261807 2 O py + 41 -0.259384 3 H s 12 -0.248347 1 C py + 8 -0.238781 1 C py 6 0.185402 1 C s + 23 0.186242 2 O py 11 -0.170660 1 C px + + Vector 9 Occ=0.000000D+00 E=-7.649895D-02 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.551324 1 C pz 32 -0.421260 2 O pz - 9 0.385089 1 C pz 28 -0.280327 2 O pz - 5 0.244322 1 C pz 24 -0.204318 2 O pz - 18 0.036256 1 C dyz 16 -0.034537 1 C dxz + 13 0.551321 1 C pz 32 -0.421259 2 O pz + 9 0.385090 1 C pz 28 -0.280327 2 O pz + 5 0.244323 1 C pz 24 -0.204318 2 O pz + 18 0.036256 1 C dyz 16 -0.034538 1 C dxz 44 0.031606 3 H pz - - Vector 10 Occ=0.000000D+00 E= 6.156001D-02 + + Vector 10 Occ=0.000000D+00 E= 6.155928D-02 MO Center= 9.2D+00, 2.1D+01, 3.0D+01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.858478 3 H s 10 -1.177547 1 C s - 12 -0.650720 1 C py 11 0.263134 1 C px - 31 0.200649 2 O py 6 -0.194623 1 C s - 8 -0.194602 1 C py 4 -0.149134 1 C py + 41 1.858475 3 H s 10 -1.177545 1 C s + 12 -0.650718 1 C py 11 0.263133 1 C px + 31 0.200648 2 O py 6 -0.194625 1 C s + 8 -0.194602 1 C py 4 -0.149135 1 C py 30 -0.074344 2 O px 27 0.072414 2 O py - - Vector 11 Occ=0.000000D+00 E= 1.737372D-01 + + Vector 11 Occ=0.000000D+00 E= 1.737364D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.815172 2 O s 10 1.698740 1 C s - 11 1.630302 1 C px 30 0.647427 2 O px - 40 -0.230404 3 H s 41 0.230331 3 H s - 25 -0.218986 2 O s 7 0.112166 1 C px - 21 0.087353 2 O s 26 0.087780 2 O px - - Vector 12 Occ=0.000000D+00 E= 3.394731D-01 + 29 -1.815170 2 O s 10 1.698737 1 C s + 11 1.630300 1 C px 30 0.647426 2 O px + 40 -0.230403 3 H s 41 0.230332 3 H s + 25 -0.218986 2 O s 7 0.112167 1 C px + 21 0.087353 2 O s 26 0.087781 2 O px + + Vector 12 Occ=0.000000D+00 E= 3.394721D-01 MO Center= 9.6D+00, 2.0D+01, 3.0D+01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.711607 3 H s 12 -0.877760 1 C py - 11 0.815595 1 C px 10 -0.586169 1 C s - 41 -0.485402 3 H s 29 -0.321934 2 O s - 8 -0.314544 1 C py 31 0.269449 2 O py - 27 0.159771 2 O py 39 0.143590 3 H s - - Vector 13 Occ=0.000000D+00 E= 3.643893D-01 + 40 1.711605 3 H s 12 -0.877750 1 C py + 11 0.815593 1 C px 10 -0.586168 1 C s + 41 -0.485407 3 H s 29 -0.321932 2 O s + 8 -0.314548 1 C py 31 0.269447 2 O py + 27 0.159770 2 O py 39 0.143590 3 H s + + Vector 13 Occ=0.000000D+00 E= 3.643878D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.205719 1 C pz 9 -0.845859 1 C pz + 13 1.205720 1 C pz 9 -0.845858 1 C pz 5 -0.245517 1 C pz 16 -0.072602 1 C dxz - 32 -0.056584 2 O pz 28 -0.043333 2 O pz - 35 0.038779 2 O dxz - - Vector 14 Occ=0.000000D+00 E= 3.877913D-01 + 32 -0.056585 2 O pz 28 -0.043333 2 O pz + 35 0.038778 2 O dxz + + Vector 14 Occ=0.000000D+00 E= 3.877899D-01 MO Center= 9.9D+00, 1.9D+01, 3.0D+01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.286446 1 C py 8 -0.730916 1 C py - 6 0.468053 1 C s 10 -0.373347 1 C s - 41 -0.241490 3 H s 40 -0.222103 3 H s - 4 -0.211998 1 C py 7 -0.204474 1 C px + 12 1.286450 1 C py 8 -0.730912 1 C py + 6 0.468054 1 C s 10 -0.373347 1 C s + 41 -0.241485 3 H s 40 -0.222113 3 H s + 4 -0.211997 1 C py 7 -0.204475 1 C px 15 -0.093799 1 C dxy 19 0.093736 1 C dzz - - Vector 15 Occ=0.000000D+00 E= 5.277333D-01 + + Vector 15 Occ=0.000000D+00 E= 5.277321D-01 MO Center= 9.5D+00, 2.1D+01, 3.0D+01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.196483 1 C s 41 -1.967802 3 H s - 6 -1.401001 1 C s 12 1.267514 1 C py + 10 3.196486 1 C s 41 -1.967804 3 H s + 6 -1.401000 1 C s 12 1.267517 1 C py 11 -0.718745 1 C px 8 -0.366637 1 C py 19 -0.240972 1 C dzz 17 -0.226562 1 C dyy 7 0.209222 1 C px 14 -0.205601 1 C dxx - - Vector 16 Occ=0.000000D+00 E= 5.694041D-01 + + Vector 16 Occ=0.000000D+00 E= 5.694021D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.045140 1 C px 30 1.034819 2 O px - 11 -0.735112 1 C px 6 0.672953 1 C s - 10 0.503703 1 C s 41 -0.488393 3 H s - 29 -0.357313 2 O s 3 0.315705 1 C px - 12 0.259919 1 C py 25 -0.233586 2 O s - - Vector 17 Occ=0.000000D+00 E= 6.748001D-01 + 7 1.045138 1 C px 30 1.034804 2 O px + 11 -0.735118 1 C px 6 0.672952 1 C s + 10 0.503692 1 C s 41 -0.488393 3 H s + 29 -0.357302 2 O s 3 0.315706 1 C px + 12 0.259919 1 C py 25 -0.233585 2 O s + + Vector 17 Occ=0.000000D+00 E= 6.747994D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.497810 2 O px 10 0.752132 1 C s - 29 -0.671675 2 O s 26 -0.642440 2 O px - 11 0.411148 1 C px 14 0.313517 1 C dxx - 6 0.273214 1 C s 22 -0.264123 2 O px - 25 -0.157212 2 O s 40 -0.112726 3 H s - - Vector 18 Occ=0.000000D+00 E= 7.585052D-01 + 30 1.497821 2 O px 10 0.752139 1 C s + 29 -0.671683 2 O s 26 -0.642438 2 O px + 11 0.411145 1 C px 14 0.313518 1 C dxx + 6 0.273221 1 C s 22 -0.264122 2 O px + 25 -0.157214 2 O s 40 -0.112725 3 H s + + Vector 18 Occ=0.000000D+00 E= 7.585044D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.389686 2 O pz 28 -0.784338 2 O pz + 32 1.389686 2 O pz 28 -0.784337 2 O pz 13 -0.549108 1 C pz 24 -0.257536 2 O pz - 16 -0.084547 1 C dxz 44 -0.079268 3 H pz + 16 -0.084546 1 C dxz 44 -0.079269 3 H pz 5 0.065100 1 C pz 18 -0.038198 1 C dyz 35 0.036428 2 O dxz - - Vector 19 Occ=0.000000D+00 E= 8.056176D-01 + + Vector 19 Occ=0.000000D+00 E= 8.056168D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.537222 2 O py 12 -1.093922 1 C py - 10 -0.784048 1 C s 27 -0.760830 2 O py + 10 -0.784044 1 C s 27 -0.760829 2 O py 41 0.451939 3 H s 40 0.358559 3 H s - 11 0.255277 1 C px 23 -0.236671 2 O py - 15 -0.184923 1 C dxy 6 0.178990 1 C s - - Vector 20 Occ=0.000000D+00 E= 1.039798D+00 + 11 0.255279 1 C px 23 -0.236671 2 O py + 15 -0.184923 1 C dxy 6 0.178991 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.039797D+00 MO Center= 9.8D+00, 2.0D+01, 3.0D+01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.085897 1 C dyz 44 0.550478 3 H pz - 16 -0.419338 1 C dxz 32 0.310789 2 O pz + 18 1.085898 1 C dyz 44 0.550477 3 H pz + 16 -0.419339 1 C dxz 32 0.310790 2 O pz 13 -0.307007 1 C pz 37 0.075179 2 O dyz 35 0.065826 2 O dxz 28 -0.040116 2 O pz 5 -0.031768 1 C pz 9 -0.030062 1 C pz - - Vector 21 Occ=0.000000D+00 E= 1.118388D+00 + + Vector 21 Occ=0.000000D+00 E= 1.118387D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.762015 2 O s 10 -2.110701 1 C s - 30 -1.377577 2 O px 25 -1.308543 2 O s - 11 -1.014977 1 C px 7 -0.469669 1 C px - 15 -0.385166 1 C dxy 14 -0.312704 1 C dxx - 42 -0.306180 3 H px 6 -0.264191 1 C s - - Vector 22 Occ=0.000000D+00 E= 1.182663D+00 + 29 3.762000 2 O s 10 -2.110695 1 C s + 30 -1.377572 2 O px 25 -1.308539 2 O s + 11 -1.014970 1 C px 7 -0.469668 1 C px + 15 -0.385172 1 C dxy 14 -0.312702 1 C dxx + 42 -0.306182 3 H px 6 -0.264190 1 C s + + Vector 22 Occ=0.000000D+00 E= 1.182661D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.706430 2 O s 10 -1.174100 1 C s - 11 -1.134104 1 C px 25 -0.771363 2 O s - 30 -0.758143 2 O px 15 0.689922 1 C dxy - 17 0.541279 1 C dyy 19 -0.440214 1 C dzz - 7 -0.355646 1 C px 42 0.332137 3 H px - - Vector 23 Occ=0.000000D+00 E= 1.309010D+00 + 29 2.706449 2 O s 10 -1.174110 1 C s + 11 -1.134109 1 C px 25 -0.771370 2 O s + 30 -0.758150 2 O px 15 0.689921 1 C dxy + 17 0.541278 1 C dyy 19 -0.440213 1 C dzz + 7 -0.355648 1 C px 42 0.332135 3 H px + + Vector 23 Occ=0.000000D+00 E= 1.309008D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.553679 1 C dxz 18 0.786696 1 C dyz - 32 -0.340903 2 O pz 13 0.273659 1 C pz - 35 -0.221799 2 O dxz 44 -0.112697 3 H pz + 16 1.553680 1 C dxz 18 0.786695 1 C dyz + 32 -0.340904 2 O pz 13 0.273659 1 C pz + 35 -0.221799 2 O dxz 44 -0.112696 3 H pz 28 -0.111853 2 O pz 37 0.077090 2 O dyz 24 -0.066254 2 O pz 5 -0.036254 1 C pz - - Vector 24 Occ=0.000000D+00 E= 1.405186D+00 + + Vector 24 Occ=0.000000D+00 E= 1.405185D+00 MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.394438 3 H s 15 1.206345 1 C dxy - 10 -0.858139 1 C s 12 -0.596795 1 C py + 40 1.394439 3 H s 15 1.206346 1 C dxy + 10 -0.858141 1 C s 12 -0.596795 1 C py 19 0.575006 1 C dzz 17 -0.463819 1 C dyy - 29 0.399580 2 O s 39 -0.319713 3 H s - 27 -0.215952 2 O py 31 0.216154 2 O py - - Vector 25 Occ=0.000000D+00 E= 1.544654D+00 + 29 0.399582 2 O s 39 -0.319712 3 H s + 27 -0.215952 2 O py 31 0.216155 2 O py + + Vector 25 Occ=0.000000D+00 E= 1.544652D+00 MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.444623 2 O s 10 -1.081118 1 C s - 11 -0.853283 1 C px 15 -0.739882 1 C dxy - 19 0.715245 1 C dzz 42 0.584083 3 H px - 14 -0.494705 1 C dxx 43 0.406205 3 H py - 26 -0.362832 2 O px 12 -0.238228 1 C py - - Vector 26 Occ=0.000000D+00 E= 1.711927D+00 + 29 1.444625 2 O s 10 -1.081119 1 C s + 11 -0.853284 1 C px 15 -0.739881 1 C dxy + 19 0.715245 1 C dzz 42 0.584082 3 H px + 14 -0.494707 1 C dxx 43 0.406205 3 H py + 26 -0.362833 2 O px 12 -0.238228 1 C py + + Vector 26 Occ=0.000000D+00 E= 1.711926D+00 MO Center= 9.7D+00, 2.0D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.198298 1 C dyz 44 -0.963291 3 H pz - 16 -0.775729 1 C dxz 13 0.252489 1 C pz + 18 1.198298 1 C dyz 44 -0.963292 3 H pz + 16 -0.775728 1 C dxz 13 0.252490 1 C pz 37 0.203535 2 O dyz 35 0.139538 2 O dxz 5 0.124862 1 C pz 28 0.105367 2 O pz 32 -0.078438 2 O pz 24 0.053285 2 O pz - - Vector 27 Occ=0.000000D+00 E= 1.991469D+00 + + Vector 27 Occ=0.000000D+00 E= 1.991467D+00 MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.940795 1 C dxx 17 -0.935235 1 C dyy - 25 -0.627655 2 O s 42 0.554417 3 H px - 19 -0.518185 1 C dzz 26 0.509131 2 O px - 29 0.449167 2 O s 30 -0.444898 2 O px - 43 0.414616 3 H py 15 -0.319289 1 C dxy - - Vector 28 Occ=0.000000D+00 E= 2.140069D+00 + 25 -0.627655 2 O s 42 0.554418 3 H px + 19 -0.518184 1 C dzz 26 0.509131 2 O px + 29 0.449169 2 O s 30 -0.444898 2 O px + 43 0.414617 3 H py 15 -0.319289 1 C dxy + + Vector 28 Occ=0.000000D+00 E= 2.140068D+00 MO Center= 9.7D+00, 2.1D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.557682 3 H s 39 -1.231671 3 H s - 41 -0.913390 3 H s 10 0.655014 1 C s - 8 -0.593905 1 C py 4 0.536760 1 C py - 7 0.460918 1 C px 15 -0.409877 1 C dxy - 34 0.326036 2 O dxy 19 -0.292550 1 C dzz - - Vector 29 Occ=0.000000D+00 E= 2.355947D+00 + 40 1.557676 3 H s 39 -1.231668 3 H s + 41 -0.913391 3 H s 10 0.655018 1 C s + 8 -0.593905 1 C py 4 0.536761 1 C py + 7 0.460917 1 C px 15 -0.409879 1 C dxy + 34 0.326036 2 O dxy 19 -0.292552 1 C dzz + + Vector 29 Occ=0.000000D+00 E= 2.355946D+00 MO Center= 9.6D+00, 2.1D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 2.696853 3 H s 43 -1.349108 3 H py - 10 -1.129366 1 C s 15 1.058907 1 C dxy - 42 0.922339 3 H px 12 -0.846367 1 C py - 39 -0.696174 3 H s 6 -0.674077 1 C s - 7 0.639344 1 C px 8 -0.580841 1 C py - - Vector 30 Occ=0.000000D+00 E= 2.469745D+00 + 40 2.696856 3 H s 43 -1.349107 3 H py + 10 -1.129364 1 C s 15 1.058904 1 C dxy + 42 0.922339 3 H px 12 -0.846368 1 C py + 39 -0.696179 3 H s 6 -0.674076 1 C s + 7 0.639345 1 C px 8 -0.580840 1 C py + + Vector 30 Occ=0.000000D+00 E= 2.469741D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.390786 1 C pz 5 -1.260665 1 C pz - 13 -0.572133 1 C pz 35 -0.321611 2 O dxz + 9 1.390787 1 C pz 5 -1.260665 1 C pz + 13 -0.572134 1 C pz 35 -0.321610 2 O dxz 16 -0.300476 1 C dxz 44 -0.175832 3 H pz - 37 0.116456 2 O dyz 32 0.102721 2 O pz - 18 0.100157 1 C dyz 28 -0.048933 2 O pz - - Vector 31 Occ=0.000000D+00 E= 2.560641D+00 + 37 0.116455 2 O dyz 32 0.102721 2 O pz + 18 0.100158 1 C dyz 28 -0.048933 2 O pz + + Vector 31 Occ=0.000000D+00 E= 2.560638D+00 MO Center= 9.8D+00, 2.0D+01, 3.0D+01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.264795 1 C s 10 1.106432 1 C s - 8 1.075479 1 C py 19 -0.867055 1 C dzz - 4 -0.824752 1 C py 14 -0.727532 1 C dxx - 17 -0.644519 1 C dyy 3 -0.552191 1 C px - 7 0.547890 1 C px 15 -0.453817 1 C dxy - - Vector 32 Occ=0.000000D+00 E= 2.722235D+00 + 6 1.264796 1 C s 10 1.106436 1 C s + 8 1.075479 1 C py 19 -0.867056 1 C dzz + 4 -0.824751 1 C py 14 -0.727532 1 C dxx + 17 -0.644519 1 C dyy 3 -0.552192 1 C px + 7 0.547891 1 C px 15 -0.453817 1 C dxy + + Vector 32 Occ=0.000000D+00 E= 2.722233D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.797095 2 O dzz 36 -0.792317 2 O dyy - 10 0.780561 1 C s 6 0.651435 1 C s - 19 -0.637081 1 C dzz 14 -0.544432 1 C dxx + 10 0.780559 1 C s 6 0.651433 1 C s + 19 -0.637079 1 C dzz 14 -0.544432 1 C dxx 12 0.330118 1 C py 41 -0.286496 3 H s 17 -0.274002 1 C dyy 7 0.250706 1 C px - - Vector 33 Occ=0.000000D+00 E= 2.735413D+00 + + Vector 33 Occ=0.000000D+00 E= 2.735412D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.721832 2 O dyz 18 -0.422704 1 C dyz 44 0.145104 3 H pz 9 -0.106514 1 C pz - 5 0.081163 1 C pz 16 0.059172 1 C dxz - - Vector 34 Occ=0.000000D+00 E= 3.009350D+00 + 5 0.081162 1 C pz 16 0.059172 1 C dxz + + Vector 34 Occ=0.000000D+00 E= 3.009347D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.092600 1 C dxx 7 1.541430 1 C px - 6 -1.201002 1 C s 29 -1.184259 2 O s - 17 1.157651 1 C dyy 3 -0.832319 1 C px - 19 0.757185 1 C dzz 26 0.747229 2 O px - 8 0.741384 1 C py 30 0.673260 2 O px - - Vector 35 Occ=0.000000D+00 E= 3.198111D+00 + 14 2.092600 1 C dxx 7 1.541431 1 C px + 6 -1.201001 1 C s 29 -1.184260 2 O s + 17 1.157650 1 C dyy 3 -0.832319 1 C px + 19 0.757185 1 C dzz 26 0.747230 2 O px + 8 0.741382 1 C py 30 0.673260 2 O px + + Vector 35 Occ=0.000000D+00 E= 3.198110D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.856637 2 O dxz 16 0.990627 1 C dxz + 35 1.856638 2 O dxz 16 0.990627 1 C dxz 9 0.608599 1 C pz 32 -0.338318 2 O pz - 5 -0.328032 1 C pz 24 -0.064587 2 O pz + 5 -0.328032 1 C pz 24 -0.064586 2 O pz 13 -0.041502 1 C pz 44 0.037422 3 H pz 18 -0.032044 1 C dyz - - Vector 36 Occ=0.000000D+00 E= 3.263018D+00 + + Vector 36 Occ=0.000000D+00 E= 3.263016D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.532122 2 O dxy 8 1.388974 1 C py - 40 -0.873055 3 H s 7 -0.690561 1 C px - 17 0.655538 1 C dyy 4 -0.605710 1 C py - 42 -0.546891 3 H px 43 0.445044 3 H py - 29 -0.437331 2 O s 3 0.379718 1 C px - - Vector 37 Occ=0.000000D+00 E= 3.388428D+00 + 34 1.532119 2 O dxy 8 1.388977 1 C py + 40 -0.873059 3 H s 7 -0.690563 1 C px + 17 0.655541 1 C dyy 4 -0.605710 1 C py + 42 -0.546894 3 H px 43 0.445047 3 H py + 29 -0.437332 2 O s 3 0.379719 1 C px + + Vector 37 Occ=0.000000D+00 E= 3.388426D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.624221 1 C dxy 34 0.996573 2 O dxy - 8 -0.985396 1 C py 29 0.946820 2 O s - 40 0.912832 3 H s 43 -0.915217 3 H py - 17 -0.897749 1 C dyy 14 -0.714547 1 C dxx - 7 0.669612 1 C px 33 0.609575 2 O dxx - - Vector 38 Occ=0.000000D+00 E= 3.607952D+00 + 15 1.624224 1 C dxy 34 0.996576 2 O dxy + 8 -0.985395 1 C py 29 0.946816 2 O s + 40 0.912832 3 H s 43 -0.915218 3 H py + 17 -0.897750 1 C dyy 14 -0.714546 1 C dxx + 7 0.669614 1 C px 33 0.609572 2 O dxx + + Vector 38 Occ=0.000000D+00 E= 3.607950D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.459559 1 C px 29 -2.188825 2 O s - 30 1.324628 2 O px 10 1.170512 1 C s - 33 -1.036579 2 O dxx 15 0.996109 1 C dxy - 8 -0.975140 1 C py 14 0.878714 1 C dxx - 17 -0.789424 1 C dyy 40 0.784773 3 H s - - Vector 39 Occ=0.000000D+00 E= 4.667932D+00 + 7 2.459556 1 C px 29 -2.188827 2 O s + 30 1.324629 2 O px 10 1.170512 1 C s + 33 -1.036581 2 O dxx 15 0.996107 1 C dxy + 8 -0.975138 1 C py 14 0.878715 1 C dxx + 17 -0.789422 1 C dyy 40 0.784772 3 H s + + Vector 39 Occ=0.000000D+00 E= 4.667930D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.467203 2 O pz 24 -1.264269 2 O pz - 32 -0.617759 2 O pz 16 -0.258074 1 C dxz + 28 1.467204 2 O pz 24 -1.264269 2 O pz + 32 -0.617759 2 O pz 16 -0.258073 1 C dxz 13 0.211989 1 C pz 9 -0.162150 1 C pz 35 -0.125876 2 O dxz 5 0.073505 1 C pz 44 -0.045233 3 H pz 18 0.030940 1 C dyz - - Vector 40 Occ=0.000000D+00 E= 4.747616D+00 + + Vector 40 Occ=0.000000D+00 E= 4.747614D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.500148 2 O py 23 -1.263698 2 O py 31 -0.678517 2 O py 15 -0.480447 1 C dxy 12 0.393202 1 C py 40 -0.343118 3 H s - 10 0.274052 1 C s 34 -0.179562 2 O dxy + 10 0.274051 1 C s 34 -0.179561 2 O dxy 43 0.154548 3 H py 11 -0.129856 1 C px - - Vector 41 Occ=0.000000D+00 E= 5.235817D+00 + + Vector 41 Occ=0.000000D+00 E= 5.235815D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.040724 2 O s 26 -1.826423 2 O px - 7 -1.291462 1 C px 25 1.212923 2 O s + 29 2.040723 2 O s 26 -1.826424 2 O px + 7 -1.291463 1 C px 25 1.212922 2 O s 22 1.110780 2 O px 14 -0.919687 1 C dxx - 36 -0.867325 2 O dyy 38 -0.851703 2 O dzz + 36 -0.867324 2 O dyy 38 -0.851702 2 O dzz 10 -0.786037 1 C s 11 -0.429356 1 C px - - Vector 42 Occ=0.000000D+00 E= 6.253445D+00 + + Vector 42 Occ=0.000000D+00 E= 6.253442D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.106126 2 O s 33 -1.909141 2 O dxx + 25 2.106127 2 O s 33 -1.909141 2 O dxx 26 1.404221 2 O px 38 -1.327519 2 O dzz 36 -1.300588 2 O dyy 7 1.216327 1 C px - 14 0.965030 1 C dxx 29 0.757364 2 O s + 14 0.965029 1 C dxx 29 0.757366 2 O s 22 -0.621366 2 O px 21 -0.611309 2 O s - + Vector 43 Occ=0.000000D+00 E= 2.591878D+01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1552,7 +1564,7 @@ zora-efg( 3, 3, 6, 2, 12)=( -0.00000000, 0.00000000) 14 0.628228 1 C dxx 19 0.577741 1 C dzz 10 -0.386592 1 C s 41 0.187299 3 H s 40 -0.136411 3 H s 8 0.123140 1 C py - + Vector 44 Occ=0.000000D+00 E= 5.452465D+01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1562,7 +1574,7 @@ zora-efg( 3, 3, 6, 2, 12)=( -0.00000000, 0.00000000) 36 0.561656 2 O dyy 38 0.564330 2 O dzz 29 -0.424020 2 O s 10 0.191744 1 C s 26 -0.132599 2 O px 7 -0.127550 1 C px - + alpha - beta orbital overlaps ----------------------------- @@ -1596,7 +1608,7 @@ zora-efg( 3, 3, 6, 2, 12)=( -0.00000000, 0.00000000) Expectation value of S2: -------------------------- = 0.7518 (Exact = 0.7500) - + center of mass -------------- @@ -1607,33 +1619,33 @@ zora-efg( 3, 3, 6, 2, 12)=( -0.00000000, 0.00000000) 3.094935031741 4.287705521905 0.000000000000 4.287705521905 40.226747247856 0.000000000000 0.000000000000 0.000000000000 43.321682279597 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -7.000000 15.000000 - - 1 1 0 0 -0.449782 -159.812022 -140.793252 300.155492 - 1 0 1 0 0.372583 -303.027145 -265.301733 568.701461 - 1 0 0 1 -0.000000 -453.534237 -396.842458 850.376695 - - 2 2 0 0 -26.591252 -3209.941525 -2845.716619 6029.066893 - 2 1 1 0 -10.384336 -6051.797037 -5334.397746 11375.810447 - 2 1 0 1 -25.498931 -9060.027928 -7981.820047 17016.349043 - 2 0 2 0 19.818312 -11484.981152 -10059.593345 21564.392809 - 2 0 1 1 21.122371 -17179.148146 -15040.427399 32240.697916 - 2 0 0 2 -8.053418 -25716.025319 -22501.396309 48209.368211 - - + + 1 1 0 0 -0.449772 -159.812018 -140.793247 300.155492 + 1 0 1 0 0.372591 -303.027141 -265.301729 568.701461 + 1 0 0 1 0.000000 -453.534237 -396.842458 850.376695 + + 2 2 0 0 -26.590816 -3209.941334 -2845.716374 6029.066893 + 2 1 1 0 -10.383800 -6051.796796 -5334.397451 11375.810447 + 2 1 0 1 -25.498361 -9060.027687 -7981.819718 17016.349043 + 2 0 2 0 19.818989 -11484.980801 -10059.593018 21564.392809 + 2 0 1 1 21.122858 -17179.147895 -15040.427163 32240.697916 + 2 0 0 2 -8.053407 -25716.025315 -22501.396304 48209.368211 + + ZORA NMR Hyperfine ------------------ - - + + Hyperfine Tensor (in au) ------------------------ - + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1647,8 +1659,8 @@ nat_slc= 2 NWChem CPHF Module ------------------ - - + + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1662,9 +1674,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Grid integrated density: 14.999999997596 + Grid integrated density: 14.999999995285 Requested integration accuracy: 0.10E-19 - SCF residual: 8.143284690020610E-006 + SCF residual: 2.2912498552234395E-005 Iterative solution of linear equations @@ -1673,12 +1685,12 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 27.7 + Start time 13.7 iter nsub residual time ---- ------ -------- --------- - 1 3 7.64D-09 28.6 + 1 3 1.83D-08 14.3 Wrote CPHF data to ./cho_bp_props.zora_hypcphf @@ -1686,53 +1698,53 @@ Iterative solution of linear equations int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F NATOMS= 2 -NW:(dia,par,dia+par)(1,1,1)=( 2.66022424 0.00000000 2.66022424 ) -NW:(dia,par,dia+par)(1,2,1)=( 0.40292568 0.00000000 0.40292568 ) -NW:(dia,par,dia+par)(1,3,1)=( 0.00000000 0.00000000 0.00000000 ) -NW:(dia,par,dia+par)(2,1,1)=( 0.40292568 0.00000000 0.40292568 ) -NW:(dia,par,dia+par)(2,2,1)=( 3.13812134 0.00000000 3.13812134 ) -NW:(dia,par,dia+par)(2,3,1)=( 0.00000000 0.00000000 0.00000000 ) -NW:(dia,par,dia+par)(3,1,1)=( 0.00000000 0.00000000 0.00000000 ) -NW:(dia,par,dia+par)(3,2,1)=( 0.00000000 0.00000000 0.00000000 ) -NW:(dia,par,dia+par)(3,3,1)=( 2.45708562 0.00000000 2.45708562 ) -NW:(dia,par,dia+par)(1,1,2)=( 0.63769544 0.00000000 0.63769544 ) -NW:(dia,par,dia+par)(1,2,2)=( -0.02506421 0.00000000 -0.02506421 ) -NW:(dia,par,dia+par)(1,3,2)=( -0.00000000 0.00000000 -0.00000000 ) -NW:(dia,par,dia+par)(2,1,2)=( -0.02506421 0.00000000 -0.02506421 ) -NW:(dia,par,dia+par)(2,2,2)=( 0.64484634 0.00000000 0.64484634 ) -NW:(dia,par,dia+par)(2,3,2)=( 0.00000000 0.00000000 0.00000000 ) -NW:(dia,par,dia+par)(3,1,2)=( -0.00000000 0.00000000 -0.00000000 ) -NW:(dia,par,dia+par)(3,2,2)=( 0.00000000 0.00000000 0.00000000 ) -NW:(dia,par,dia+par)(3,3,2)=( 0.60042353 0.00000000 0.60042353 ) +NW:(dia,par,dia+par)(1,1,1)=( 2.66021016 -0.00000000 2.66021016 ) +NW:(dia,par,dia+par)(1,2,1)=( 0.40292530 -0.00000000 0.40292530 ) +NW:(dia,par,dia+par)(1,3,1)=( 0.00000000 -0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(2,1,1)=( 0.40292530 -0.00000000 0.40292530 ) +NW:(dia,par,dia+par)(2,2,1)=( 3.13811556 -0.00000000 3.13811556 ) +NW:(dia,par,dia+par)(2,3,1)=( 0.00000000 -0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(3,1,1)=( 0.00000000 -0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(3,2,1)=( 0.00000000 -0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(3,3,1)=( 2.45707523 -0.00000000 2.45707523 ) +NW:(dia,par,dia+par)(1,1,2)=( 0.63769575 -0.00000000 0.63769575 ) +NW:(dia,par,dia+par)(1,2,2)=( -0.02506455 -0.00000000 -0.02506455 ) +NW:(dia,par,dia+par)(1,3,2)=( -0.00000000 -0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(2,1,2)=( -0.02506455 -0.00000000 -0.02506455 ) +NW:(dia,par,dia+par)(2,2,2)=( 0.64484622 -0.00000000 0.64484622 ) +NW:(dia,par,dia+par)(2,3,2)=( 0.00000000 -0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(3,1,2)=( -0.00000000 -0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(3,2,2)=( 0.00000000 -0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(3,3,2)=( 0.60042359 -0.00000000 0.60042359 ) Atom: 1 C ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ FC, SD terms: - isotropic A(au) 2.7518 A(MHz) 369.2667 - 2.6602 0.4029 0.0000 356.9767 54.0688 0.0000 - 0.4029 3.1381 0.0000 54.0688 421.1059 0.0000 - 0.0000 0.0000 2.4571 0.0000 0.0000 329.7174 + isotropic A(au) 2.7518 A(MHz) 369.2653 + 2.6602 0.4029 0.0000 356.9748 54.0687 0.0000 + 0.4029 3.1381 0.0000 54.0687 421.1051 0.0000 + 0.0000 0.0000 2.4571 0.0000 0.0000 329.7160 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) 2.7518 A(MHz) 369.2667 - 2.6602 0.4029 0.0000 356.9767 54.0688 0.0000 - 0.4029 3.1381 0.0000 54.0688 421.1059 0.0000 - 0.0000 0.0000 2.4571 0.0000 0.0000 329.7174 + isotropic A(au) 2.7518 A(MHz) 369.2653 + 2.6602 0.4029 0.0000 356.9748 54.0687 0.0000 + 0.4029 3.1381 0.0000 54.0687 421.1051 0.0000 + 0.0000 0.0000 2.4571 0.0000 0.0000 329.7160 In principal axis representation: total span,skew and asymm span skew asymm span skew asymm - 0.9369 0.9437 0.0428 125.7231 126.6386 5.7447 + 0.9369 0.9437 0.0428 125.7235 126.6383 5.7450 Principal Components and Axis System 1 2 3 1 2 3 - 2.4307 2.4571 3.3676 326.1798 329.7174 451.9028 + 2.4307 2.4571 3.3676 326.1782 329.7160 451.9017 1 0.8689 0.0000 0.4949 2 -0.4949 -0.0000 0.8689 @@ -1746,29 +1758,29 @@ NW:(dia,par,dia+par)(3,3,2)=( 0.60042353 0.00000000 0.60042353 ) FC, SD terms: isotropic A(au) 0.6277 A(MHz) 334.8869 - 0.6377 -0.0251 -0.0000 340.2439 -13.3731 -0.0000 - -0.0251 0.6448 0.0000 -13.3731 344.0593 0.0000 + 0.6377 -0.0251 -0.0000 340.2441 -13.3733 -0.0000 + -0.0251 0.6448 0.0000 -13.3733 344.0592 0.0000 -0.0000 0.0000 0.6004 -0.0000 0.0000 320.3574 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) 0.6277 A(MHz) 334.8869 - 0.6377 -0.0251 -0.0000 340.2439 -13.3731 -0.0000 - -0.0251 0.6448 0.0000 -13.3731 344.0593 0.0000 + 0.6377 -0.0251 -0.0000 340.2441 -13.3733 -0.0000 + -0.0251 0.6448 0.0000 -13.3733 344.0592 0.0000 -0.0000 0.0000 0.6004 -0.0000 0.0000 320.3574 In principal axis representation: total span,skew and asymm span skew asymm span skew asymm - 0.0662 0.5306 0.3989 35.3027 283.0963 212.8168 + 0.0662 0.5306 0.3989 35.3028 283.1019 212.8114 Principal Components and Axis System 1 2 3 1 2 3 - 0.6004 0.6160 0.6666 320.3574 328.6432 355.6601 + 0.6004 0.6160 0.6666 320.3574 328.6430 355.6603 1 -0.0000 0.7554 -0.6553 2 -0.0000 0.6553 0.7554 @@ -1776,10 +1788,10 @@ NW:(dia,par,dia+par)(3,3,2)=( 0.60042353 0.00000000 0.60042353 ) - + ZORA EFG-Z4 ----------- - + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1800,15 +1812,15 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - 0.380946 0.225674 -0.606620 0.103056 0.000000 0.000000 + 0.380945 0.225675 -0.606620 0.103056 -0.000000 0.000000 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - -0.606620 0.432337 0.174283 0.425396 + -0.606620 0.432336 0.174284 0.425394 - -0.000000 0.894904 -0.446259 - -0.000000 0.446259 0.894904 + 0.000000 0.894901 -0.446264 + -0.000000 0.446264 0.894901 1.000000 0.000000 0.000000 @@ -1821,16 +1833,16 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - 0.068600 0.864299 -0.932899 -0.145737 0.000000 0.000000 + 0.068605 0.864305 -0.932910 -0.145737 -0.000000 0.000000 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - -0.932899 0.890151 0.042748 0.908355 + -0.932910 0.890158 0.042752 0.908346 - -0.000000 -0.174665 0.984628 + 0.000000 -0.174665 0.984628 -0.000000 0.984628 0.174665 - 1.000000 0.000000 0.000000 + 1.000000 0.000000 -0.000000 ------------------------------------------------------------ @@ -1842,16 +1854,16 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - 0.002458 -0.112979 0.110521 0.176988 0.000000 -0.000000 + 0.002458 -0.112978 0.110520 0.176986 0.000000 -0.000000 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - -0.241422 0.130901 0.110521 0.084413 + -0.241420 0.130899 0.110520 0.084413 - -0.587347 0.809335 0.000000 - 0.809335 0.587347 -0.000000 - 0.000000 0.000000 1.000000 + -0.587348 0.809335 0.000000 + 0.809335 0.587348 0.000000 + 0.000000 -0.000000 1.000000 int_init: setting std/high accuracies to 1.0D-32 1.0D-64 @@ -1863,7 +1875,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 - nat_slc= 1 + nat_slc= 1 In hnd_efgmap_z4:: atomnr( 1)= 3 Read ZORA EFGZ4 data from ./cho_bp_props.zora_efgz4 @@ -1872,15 +1884,15 @@ Atom( 1, 3)=( 17.70386351, 39.57818417, 56.69177966) ====> Electronic contribution to EFG in molecular frame (a.u.) XX YY ZZ XY XZ YZ ---------------------------------------------------------------------------------- - ANALYT(H )=( 0.14707692, 0.48791939, -0.63499631, -0.83474685, 0.00000000, -0.00000000) - NUMERI(H )=( 0.14707692, 0.48791939, -0.63499631, -0.83474685, 0.00000000, -0.00000000) + ANALYT(H )=( 0.14707663, 0.48792074, -0.63499736, -0.83474848, 0.00000000, -0.00000000) + NUMERI(H )=( 0.14707663, 0.48792073, -0.63499737, -0.83474848, 0.00000000, -0.00000000) Atom( 1, 3)=( 17.70386351, 39.57818417, 56.69177966) ====> Electronic contribution to EFG in molecular frame (a.u.) XX YY ZZ XY XZ YZ ---------------------------------------------------------------------------------- -EFG-elec(H )=( 0.14703889, 0.48782287, -0.63486176, -0.83456671, 0.00000000, -0.00000000) +EFG-elec(H )=( 0.14703860, 0.48782422, -0.63486282, -0.83456834, 0.00000000, -0.00000000) EFG-rhoS(H )=( 0.00004052, 0.00008968, -0.00013020, -0.00017468, -0.00000000, 0.00000000) -EFG-tot (H )=( 0.14707941, 0.48791255, -0.63499196, -0.83474139, 0.00000000, -0.00000000) +EFG-tot (H )=( 0.14707911, 0.48791390, -0.63499301, -0.83474302, 0.00000000, -0.00000000) ------------------------------------------------------------ Atom X Y Z @@ -1891,21 +1903,21 @@ EFG-tot (H )=( 0.14707941, 0.48791255, -0.63499196, -0.83474139, 0.00000 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - 0.002460 -0.112986 0.110526 0.176993 0.000000 -0.000000 + 0.002460 -0.112985 0.110525 0.176991 0.000000 -0.000000 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - -0.241431 0.130905 0.110526 0.084411 + -0.241429 0.130904 0.110525 0.084411 - -0.587341 0.809339 0.000000 - 0.809339 0.587341 -0.000000 - 0.000000 0.000000 1.000000 + -0.587342 0.809339 0.000000 + 0.809339 0.587342 0.000000 + 0.000000 -0.000000 1.000000 - + Scalar ZORA NMR Shielding ------------------------- - + ----------------------------------------- Chemical Shielding Tensors (GIAO, in ppm) @@ -1917,16 +1929,12 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Read ZORA NMR data from ./cho_bp_props.zora_nmrcs - 0 giaofock schwarz done = 99.95% - 0 giaofock schwarz done = 99.99% - 0 giaofock schwarz done = 99.99% - 0 giaofock schwarz done = 99.99% - Grid integrated density: 14.999999997596 + Grid integrated density: 14.999999995285 Requested integration accuracy: 0.10E-19 NWChem CPHF Module ------------------ - - + + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1940,9 +1948,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Grid integrated density: 14.999999997596 + Grid integrated density: 14.999999995285 Requested integration accuracy: 0.10E-19 - SCF residual: 8.143284689213574E-006 + SCF residual: 2.2912498552949423E-005 Iterative solution of linear equations @@ -1951,12 +1959,13 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 30.8 + Start time 16.1 iter nsub residual time ---- ------ -------- --------- - 1 3 6.85D-05 31.7 + 1 3 1.99D-04 16.7 + 2 6 2.53D-09 17.3 Wrote CPHF data to ./cho_bp_props.shieldcphf @@ -1966,55 +1975,55 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Calc. par tensor-> zora Atom: 1 C Diamagnetic - 269.1255 -3.6991 -0.0000 - -3.6991 253.7678 -0.0000 - -0.0000 -0.0000 247.8561 + 269.1258 -3.6991 0.0000 + -3.6991 253.7680 -0.0000 + 0.0000 -0.0000 247.8564 Paramagnetic - -458.7052 110.7838 0.0085 - 110.7838 -374.7240 0.0102 - 0.0085 0.0102 -221.4537 + -458.7066 110.7847 0.0042 + 110.7847 -374.7242 0.0116 + 0.0042 0.0116 -221.4533 Total Shielding Tensor - -189.5797 107.0847 0.0085 - 107.0847 -120.9563 0.0102 - 0.0085 0.0102 26.4024 + -189.5808 107.0856 0.0042 + 107.0856 -120.9561 0.0116 + 0.0042 0.0116 26.4032 - isotropic = -94.7112 - anisotropy = -259.5064 + isotropic = -94.7113 + anisotropy = -259.5085 Principal Components and Axis System 1 2 3 - -267.7154 -42.8205 26.4024 + -267.7169 -42.8200 26.4032 1 0.8078 0.5894 0.0001 - 2 -0.5894 0.8078 0.0002 - 3 -0.0000 -0.0002 1.0000 + 2 -0.5894 0.8078 0.0001 + 3 0.0000 -0.0002 1.0000 Atom: 2 O Diamagnetic - 412.1281 -0.0297 -0.0000 - -0.0297 384.6874 -0.0000 - -0.0000 -0.0000 387.2674 + 412.1280 -0.0298 0.0000 + -0.0298 384.6872 -0.0000 + 0.0000 -0.0000 387.2672 Paramagnetic - -1150.9783 50.5367 -0.0155 - 50.5367 -775.5538 -0.0228 - -0.0155 -0.0228 -378.2975 + -1150.9660 50.5384 -0.0129 + 50.5384 -775.5545 -0.0245 + -0.0129 -0.0245 -378.2974 Total Shielding Tensor - -738.8503 50.5069 -0.0155 - 50.5069 -390.8664 -0.0228 - -0.0155 -0.0228 8.9699 + -738.8380 50.5086 -0.0129 + 50.5086 -390.8673 -0.0245 + -0.0129 -0.0245 8.9698 - isotropic = -373.5822 - anisotropy = -558.6756 + isotropic = -373.5785 + anisotropy = -558.6640 Principal Components and Axis System 1 2 3 - -746.0327 -383.6840 8.9699 + -746.0212 -383.6841 8.9698 1 0.9900 0.1408 -0.0000 2 -0.1408 0.9900 -0.0001 @@ -2022,14 +2031,14 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 - + ZORA g-Shift ------------ - - + + g-Shift Tensor (in ppm) ----------------------- - + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -2040,17 +2049,13 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Read ZORA NMR data from ./cho_bp_props.zora_nmrgshift_AB nocc=( 8, 7) nclos=( 0, 0) nvirt=( 36, 37) scftyp=UHF) - coeffpol= 4.00000000000000 - 0 giaofock schwarz done = 99.99% - 0 giaofock schwarz done = 100.00% - 0 giaofock schwarz done = 99.99% - 0 giaofock schwarz done = 99.99% - Grid integrated density: 14.999999997596 + coeffpol= 4.0000000000000000 + Grid integrated density: 14.999999995285 Requested integration accuracy: 0.10E-19 NWChem CPHF Module ------------------ - - + + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -2064,9 +2069,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Grid integrated density: 14.999999997596 + Grid integrated density: 14.999999995285 Requested integration accuracy: 0.10E-19 - SCF residual: 8.143284690957552E-006 + SCF residual: 2.2912498553181249E-005 Iterative solution of linear equations @@ -2075,45 +2080,46 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 34.0 + Start time 18.8 iter nsub residual time ---- ------ -------- --------- - 1 3 6.85D-05 35.0 + 1 3 1.99D-04 19.4 + 2 6 2.53D-09 20.1 Wrote CPHF data to ./cho_bp_props.zora_gshiftcphf int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F -NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.375668 0.000000 -0.187929 -8.442016 -8.629945 ) -NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.013062 -0.000000 -0.042446 1.122451 1.080005 ) -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)=( -0.013757 0.000000 -0.031469 1.935156 1.903687 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.470034 0.000000 0.125143 -3.676471 -3.551328 ) -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 -0.294392 2.930313 -2.635758 0.000163 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 -0.918187 4.166824 -3.248422 0.000216 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.471031 0.696222 -3.143670 2.217232 -0.230216 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.342729 0.000000 0.004188 -0.334895 -0.330706 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.002156 0.000000 -0.078133 -0.876958 -0.955091 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000000 -0.000000 0.000000 -0.000000 -0.000000 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.001097 0.000000 -0.061125 -0.356072 -0.417198 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.425390 -0.000000 0.127734 -3.021356 -2.893622 ) -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)=( -0.000000 0.254155 0.058376 -0.312628 -0.000097 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 0.749822 -3.781941 3.031843 -0.000277 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.432244 -0.584340 2.605805 -5.090047 -3.068582 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.032939 0.000000 -0.192117 -8.107122 -8.299239 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.011783 -0.000000 0.035687 1.999409 2.035097 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.375668 0.000000 -0.187929 -8.441948 -8.629876 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.013062 -0.000000 -0.042445 1.122465 1.080020 ) +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)=( -0.013757 0.000000 -0.031469 1.935164 1.903695 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.470034 0.000000 0.125144 -3.676480 -3.551337 ) +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 -0.294390 2.930308 -2.635789 0.000129 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 -0.918197 4.166873 -3.248532 0.000144 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.471031 0.696228 -3.143700 2.217306 -0.230167 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.342729 0.000000 0.004189 -0.334894 -0.330705 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.002156 0.000000 -0.078131 -0.876956 -0.955087 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000000 -0.000000 0.000000 -0.000000 -0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.001097 0.000000 -0.061125 -0.356072 -0.417196 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.425390 0.000000 0.127736 -3.021355 -2.893619 ) +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)=( 0.000000 0.254154 0.058382 -0.312601 -0.000065 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 0.749813 -3.781867 3.031846 -0.000208 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.432245 -0.584333 2.605755 -5.090055 -3.068634 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.032938 0.000000 -0.192117 -8.107054 -8.299171 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.011783 -0.000000 0.035686 1.999421 2.035107 ) NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000000 0.000000 -0.000000 0.000000 0.000000 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.011783 0.000000 0.029656 2.291228 2.320884 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.044644 0.000000 -0.002592 -0.655115 -0.657706 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.011783 0.000000 0.029656 2.291235 2.320891 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.044644 0.000000 -0.002592 -0.655126 -0.657718 ) 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)=( -0.000000 -0.548548 2.871937 -2.323130 0.000259 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 -1.668009 7.948765 -6.280264 0.000492 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.038787 1.280562 -5.749475 7.307279 2.838365 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000000 -0.548544 2.871926 -2.323188 0.000194 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 -1.668010 7.948740 -6.280378 0.000352 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.038787 1.280561 -5.749455 7.307361 2.838467 ) Diamagnetic -0.0329 -0.0118 -0.0000 -0.0118 -0.0446 0.0000 @@ -2122,19 +2128,19 @@ NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.038787 1.280562 -5.749475 7 Paramagnetic -8.2992 2.1780 0.0001 2.1780 -0.6577 0.0002 - 0.0001 0.0002 2.8384 + 0.0001 0.0002 2.8385 Total g shift Tensor - -8.3322 2.1662 0.0001 + -8.3321 2.1662 0.0001 2.1662 -0.7024 0.0002 - 0.0001 0.0002 2.7996 + 0.0001 0.0002 2.7997 isotropic = -2.0783 anisotropy = -10.2390 Principal Components and Axis System 1 2 3 - -8.9043 2.7996 -0.1302 + -8.9042 2.7997 -0.1302 1 0.9668 0.0000 0.2554 2 -0.2554 0.0001 0.9668 @@ -2143,36 +2149,26 @@ NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.038787 1.280562 -5.749475 7 - Task times cpu: 34.0s wall: 35.0s - - + Task times cpu: 19.5s wall: 19.5s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- - No active global arrays + array 0 => double precision dft_zora_Hyperfine: g_AtNr(1,2), handle: -928 + array 1 => double precision get_rhoS: g_AtNr(1,3), handle: -926 - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 1576 1573 9.21e+05 7691 3.81e+04 191 0 672 -number of processes/call -4.41e+12 5.06e+14 4.70e+13 0.00e+00 0.00e+00 -bytes total: 1.17e+08 1.71e+07 7.53e+07 2.07e+03 0.00e+00 5.38e+03 -bytes remote: 1.27e+07 4.22e+06 3.90e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 5707608 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 123, address 0x142c7ab8: +heap block 'gridpts', handle 125, address 0x563b4b732810: type of elements: double precision - number of elements: 83413319 - address of client space: 0x142c7b40 - index for client space: 9238713 - total number of bytes: 667306696 + number of elements: 49399122 + address of client space: 0x563b4b732880 + index for client space: 11108255 + total number of bytes: 395193096 MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: @@ -2180,45 +2176,64 @@ MA usage statistics: heap stack ---- ----- current number of blocks 1 0 - maximum number of blocks 59 74 - current total bytes 667306696 0 - maximum total bytes 673227912 22544008 - maximum total K-bytes 673228 22545 - maximum total M-bytes 674 23 - - + maximum number of blocks 59 79 + current total bytes 395193096 0 + maximum total bytes 396072080 22544008 + maximum total K-bytes 396073 22545 + maximum total M-bytes 397 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, - Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 34.1s wall: 35.0s + Total times cpu: 20.9s wall: 20.9s diff --git a/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.nw b/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.nw index 838602e3f6..1f1138c092 100644 --- a/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.nw +++ b/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.nw @@ -33,7 +33,7 @@ mult 2 grid xfine direct xc becke88 perdew86 -convergence energy 1e-8 diis 80 ncyds 80 damp 0 +convergence energy 1e-8 end task dft property diff --git a/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.out b/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.out index 89eaeaeaee..efde391bbe 100644 --- a/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.out +++ b/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.out @@ -1,4 +1,4 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.nw + argument 1 = /sequim/edo/nwchem-dm3d/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.nw NWChem w/ OpenMP: maximum threads = 1 @@ -39,7 +39,7 @@ mult 2 grid xfine direct xc becke88 perdew86 -convergence energy 1e-8 diis 80 ncyds 80 damp 0 +convergence energy 1e-8 end task dft property @@ -50,7 +50,7 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- @@ -58,7 +58,7 @@ task dft property Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2020 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -83,21 +83,21 @@ task dft property Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Fri Apr 8 11:53:07 2022 + hostname = s9.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Wed Jul 19 16:11:49 2023 - compiled = Fri_Apr_08_11:52:45_2022 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3640-g2b2ee1532b - ga revision = 5.8.1 + compiled = Wed_Jul_19_22:10:26_2023 + source = /nwchem + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-603-g9eba058b4f + ga revision = 5.8.0 use scalapack = T - input = /Users/edo/nwchem/nwchem/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.nw + input = /sequim/edo/nwchem-dm3d/QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.nw prefix = cho_cs_analytic_trans. data base = ./cho_cs_analytic_trans.db status = startup - nproc = 2 + nproc = 105 time left = -1s @@ -105,10 +105,10 @@ 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 = 123668906 doubles = 943.5 Mbytes + stack = 123668905 doubles = 943.5 Mbytes + global = 70667946 doubles = 539.2 Mbytes (distinct from heap & stack) + total = 318005757 doubles = 2426.2 Mbytes verify = yes hardfail = no @@ -117,7 +117,7 @@ task dft property --------------------- 0 permanent = . - 0 scratch = . + 0 scratch = /big_scratch @@ -198,6 +198,10 @@ task dft property + warning:::::::::::::: from_environment + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using .nwchemrc or compiled library Summary of "ao basis" -> "" (cartesian) @@ -371,12 +375,12 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 80 stored Fock matrices. + using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 50 iters 80 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -402,67 +406,73 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 HOMO = -0.119913 LUMO = -0.003902 - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + WARNING: movecs_in_org=atomic not equal to movecs_in=./cho_cs_analytic_trans.movecs + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 - Grid_pts file = ./cho_cs_analytic_trans.gridpts.0 + Grid_pts file = /big_scratch/cho_cs_analytic_trans.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 506625431 + Max. records in memory = 3 Max. recs in file = 9649999 - Grid integrated density: 14.999998431907 + Grid integrated density: 14.999999197615 Requested integration accuracy: 0.10E-19 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 102 - Stack Space remaining (MW): 26.21 26213884 + Heap Space remaining (MW): 74.23 74231450 + Stack Space remaining (MW): 123.67 123668388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -113.8042658882 -1.40D+02 1.54D-02 2.36D-01 1.0 + d= 0,ls=0.0,diis 1 -113.8042662309 -1.40D+02 1.54D-02 2.36D-01 2.1 1.27D-02 2.32D-01 - Grid integrated density: 14.999998821541 + Grid integrated density: 14.999999451314 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 2 -113.1354420335 6.69D-01 1.32D-02 1.86D+00 1.7 + d= 0,ls=0.0,diis 2 -113.1354426633 6.69D-01 1.32D-02 1.86D+00 2.3 1.06D-02 1.78D+00 - Grid integrated density: 14.999998486965 + Grid integrated density: 14.999999201124 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 3 -113.8797282903 -7.44D-01 2.23D-03 2.75D-02 2.5 + d= 0,ls=0.0,diis 3 -113.8797286166 -7.44D-01 2.23D-03 2.75D-02 2.5 1.49D-03 2.75D-02 - Grid integrated density: 14.999998473954 + Grid integrated density: 14.999999207701 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 4 -113.8874732083 -7.74D-03 1.41D-03 2.84D-03 3.2 + d= 0,ls=0.0,diis 4 -113.8874735295 -7.74D-03 1.41D-03 2.84D-03 2.7 6.23D-04 2.33D-03 - Grid integrated density: 14.999999997215 + Grid integrated density: 14.999999995272 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 5 -113.8885283964 -1.06D-03 3.69D-04 1.31D-04 4.1 + d= 0,ls=0.0,diis 5 -113.8885283958 -1.05D-03 3.69D-04 1.31D-04 2.9 1.49D-04 1.19D-04 - Grid integrated density: 14.999999997223 + Grid integrated density: 14.999999995282 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 6 -113.8885954710 -6.71D-05 4.42D-05 3.62D-06 5.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -113.8885954699 -6.71D-05 4.42D-05 3.62D-06 3.4 2.16D-05 3.05D-06 - Grid integrated density: 14.999999997225 + Grid integrated density: 14.999999995283 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 7 -113.8885972590 -1.79D-06 6.24D-06 1.76D-07 5.7 - 3.98D-06 1.52D-07 - Grid integrated density: 14.999999997224 + d= 0,ls=0.0,diis 7 -113.8885972578 -1.79D-06 1.57D-05 1.76D-07 3.6 + 1.26D-05 1.52D-07 + Grid integrated density: 14.999999995282 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 8 -113.8885973264 -6.74D-08 6.43D-07 1.49D-09 6.5 - 5.69D-07 1.31D-09 - Grid integrated density: 14.999999997224 + d= 0,ls=0.0,diis 8 -113.8885967136 5.44D-07 9.72D-06 1.65D-06 3.8 + 9.25D-06 1.71D-06 + Grid integrated density: 14.999999995283 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 9 -113.8885973270 -6.45D-10 1.40D-07 5.20D-11 7.2 - 1.16D-07 6.81D-11 + d= 0,ls=0.0,diis 9 -113.8885973237 -6.10D-07 1.41D-06 5.54D-09 4.0 + 9.09D-07 4.95D-09 + Grid integrated density: 14.999999995283 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 10 -113.8885973311 -7.32D-09 4.41D-07 3.02D-10 4.3 + 2.37D-07 2.78D-10 - Total DFT energy = -113.888597327001 - One electron energy = -206.827392889581 - Coulomb energy = 80.894709500857 - Exchange-Corr. energy = -14.285690346705 + Total DFT energy = -113.888597331062 + One electron energy = -206.827343201119 + Coulomb energy = 80.894654180266 + Exchange-Corr. energy = -14.285684718638 Nuclear repulsion energy = 26.329776408429 - Numeric. integr. density = 14.999999997224 + Numeric. integr. density = 14.999999995283 - Total iterative time = 7.0s + Total iterative time = 2.5s @@ -482,399 +492,399 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 1 0.564672 1 C s 2 0.457439 1 C s 6 0.025773 1 C s - Vector 3 Occ=1.000000D+00 E=-1.023878D+00 + Vector 3 Occ=1.000000D+00 E=-1.023880D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.513669 2 O s 29 0.333274 2 O s - 6 0.250024 1 C s 21 -0.176310 2 O s - 26 -0.117301 2 O px 7 0.115296 1 C px - 20 -0.110639 2 O s 3 0.098313 1 C px - 2 -0.096108 1 C s 22 -0.082518 2 O px + 25 0.513669 2 O s 29 0.333273 2 O s + 6 0.250025 1 C s 21 -0.176310 2 O s + 26 -0.117302 2 O px 7 0.115297 1 C px + 20 -0.110638 2 O s 3 0.098313 1 C px + 2 -0.096108 1 C s 22 -0.082519 2 O px - Vector 4 Occ=1.000000D+00 E=-5.572990D-01 + Vector 4 Occ=1.000000D+00 E=-5.573000D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.402471 1 C s 10 0.271917 1 C s - 29 -0.273103 2 O s 25 -0.248202 2 O s + 6 0.402472 1 C s 10 0.271917 1 C s + 29 -0.273103 2 O s 25 -0.248203 2 O s 40 0.200038 3 H s 39 0.147439 3 H s - 2 -0.139065 1 C s 26 -0.117287 2 O px + 2 -0.139065 1 C s 26 -0.117286 2 O px 8 0.099644 1 C py 1 -0.089384 1 C s - Vector 5 Occ=1.000000D+00 E=-4.473787D-01 + Vector 5 Occ=1.000000D+00 E=-4.473797D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.289327 2 O px 29 0.273217 2 O s - 22 0.209440 2 O px 30 0.209686 2 O px - 25 0.194864 2 O s 7 -0.164677 1 C px - 27 0.163251 2 O py 8 0.158686 1 C py - 40 0.134261 3 H s 6 -0.126194 1 C s + 26 0.289326 2 O px 29 0.273219 2 O s + 22 0.209440 2 O px 30 0.209685 2 O px + 25 0.194866 2 O s 7 -0.164676 1 C px + 27 0.163251 2 O py 8 0.158687 1 C py + 40 0.134261 3 H s 6 -0.126195 1 C s - Vector 6 Occ=1.000000D+00 E=-3.969887D-01 + Vector 6 Occ=1.000000D+00 E=-3.969901D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.365195 2 O pz 32 0.295263 2 O pz - 24 0.250629 2 O pz 9 0.239733 1 C pz - 13 0.162267 1 C pz 5 0.158312 1 C pz + 24 0.250629 2 O pz 9 0.239734 1 C pz + 13 0.162267 1 C pz 5 0.158313 1 C pz 16 0.071273 1 C dxz 35 -0.041049 2 O dxz - Vector 7 Occ=1.000000D+00 E=-3.858285D-01 + Vector 7 Occ=1.000000D+00 E=-3.858298D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.304096 2 O py 31 0.245679 2 O py - 23 0.210131 2 O py 10 -0.191604 1 C s - 7 0.184701 1 C px 26 -0.168818 2 O px - 8 0.166037 1 C py 30 -0.133074 2 O px - 3 0.131805 1 C px 12 0.126999 1 C py + 27 0.304095 2 O py 31 0.245678 2 O py + 23 0.210130 2 O py 10 -0.191604 1 C s + 7 0.184701 1 C px 26 -0.168819 2 O px + 8 0.166038 1 C py 30 -0.133074 2 O px + 3 0.131806 1 C px 12 0.126999 1 C py - Vector 8 Occ=1.000000D+00 E=-1.783032D-01 + Vector 8 Occ=1.000000D+00 E=-1.783043D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.526927 1 C s 31 0.339877 2 O py - 27 0.285462 2 O py 40 -0.285543 3 H s + 10 0.526925 1 C s 31 0.339878 2 O py + 27 0.285463 2 O py 40 -0.285542 3 H s 8 -0.254489 1 C py 12 -0.226353 1 C py - 41 -0.225535 3 H s 23 0.203927 2 O py - 6 0.189543 1 C s 4 -0.166122 1 C py + 41 -0.225533 3 H s 23 0.203927 2 O py + 6 0.189542 1 C s 4 -0.166122 1 C py - Vector 9 Occ=0.000000D+00 E=-9.308681D-02 + Vector 9 Occ=0.000000D+00 E=-9.308814D-02 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.538130 1 C pz 32 -0.422255 2 O pz - 9 0.388907 1 C pz 28 -0.284672 2 O pz - 5 0.242996 1 C pz 24 -0.207608 2 O pz + 13 0.538129 1 C pz 32 -0.422255 2 O pz + 9 0.388907 1 C pz 28 -0.284673 2 O pz + 5 0.242996 1 C pz 24 -0.207609 2 O pz 16 -0.047675 1 C dxz 44 0.031879 3 H pz - Vector 10 Occ=0.000000D+00 E= 4.482307D-02 + Vector 10 Occ=0.000000D+00 E= 4.482248D-02 MO Center= 9.2D+00, 2.1D+01, 3.0D+01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.835987 3 H s 10 -1.207904 1 C s - 12 -0.669371 1 C py 11 0.289308 1 C px - 8 -0.205360 1 C py 31 0.203204 2 O py - 6 -0.193496 1 C s 4 -0.152600 1 C py + 41 1.835985 3 H s 10 -1.207903 1 C s + 12 -0.669370 1 C py 11 0.289309 1 C px + 8 -0.205361 1 C py 31 0.203204 2 O py + 6 -0.193497 1 C s 4 -0.152600 1 C py 27 0.073602 2 O py 2 0.073098 1 C s - Vector 11 Occ=0.000000D+00 E= 1.650604D-01 + Vector 11 Occ=0.000000D+00 E= 1.650596D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.815169 2 O s 10 1.668670 1 C s - 11 1.633150 1 C px 30 0.652962 2 O px - 41 0.232121 3 H s 25 -0.217786 2 O s - 40 -0.201519 3 H s 7 0.121567 1 C px + 29 -1.815168 2 O s 10 1.668668 1 C s + 11 1.633150 1 C px 30 0.652961 2 O px + 41 0.232122 3 H s 25 -0.217786 2 O s + 40 -0.201517 3 H s 7 0.121568 1 C px 26 0.092504 2 O px 21 0.087941 2 O s - Vector 12 Occ=0.000000D+00 E= 3.117560D-01 + Vector 12 Occ=0.000000D+00 E= 3.117552D-01 MO Center= 9.5D+00, 2.0D+01, 3.0D+01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.613924 3 H s 11 0.754104 1 C px - 41 -0.616359 3 H s 10 -0.604762 1 C s - 12 -0.552466 1 C py 8 -0.444589 1 C py - 29 -0.273627 2 O s 31 0.221587 2 O py - 4 -0.161442 1 C py 39 0.146325 3 H s + 40 1.613920 3 H s 11 0.754102 1 C px + 41 -0.616362 3 H s 10 -0.604765 1 C s + 12 -0.552452 1 C py 8 -0.444594 1 C py + 29 -0.273624 2 O s 31 0.221585 2 O py + 4 -0.161443 1 C py 39 0.146325 3 H s - Vector 13 Occ=0.000000D+00 E= 3.498279D-01 + Vector 13 Occ=0.000000D+00 E= 3.498267D-01 MO Center= 9.9D+00, 1.9D+01, 3.0D+01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.369254 1 C py 8 -0.617984 1 C py - 40 -0.540239 3 H s 6 0.508685 1 C s - 10 -0.468818 1 C s 7 -0.250547 1 C px - 4 -0.175794 1 C py 31 -0.158038 2 O py + 12 1.369259 1 C py 8 -0.617980 1 C py + 40 -0.540253 3 H s 6 0.508684 1 C s + 10 -0.468811 1 C s 7 -0.250546 1 C px + 4 -0.175793 1 C py 31 -0.158041 2 O py 29 0.155048 2 O s 19 0.097052 1 C dzz - Vector 14 Occ=0.000000D+00 E= 3.531787D-01 + Vector 14 Occ=0.000000D+00 E= 3.531776D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.214313 1 C pz 9 -0.841656 1 C pz + 13 1.214314 1 C pz 9 -0.841655 1 C pz 5 -0.245307 1 C pz 32 -0.071252 2 O pz 16 -0.062325 1 C dxz 28 -0.038008 2 O pz - 35 0.037662 2 O dxz + 35 0.037661 2 O dxz - Vector 15 Occ=0.000000D+00 E= 5.145155D-01 + Vector 15 Occ=0.000000D+00 E= 5.145147D-01 MO Center= 9.5D+00, 2.1D+01, 3.0D+01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.215355 1 C s 41 -1.984079 3 H s - 12 1.354440 1 C py 6 -1.328332 1 C s - 11 -0.755070 1 C px 8 -0.404801 1 C py - 7 0.249427 1 C px 19 -0.222762 1 C dzz - 17 -0.214148 1 C dyy 29 -0.202979 2 O s + 10 3.215356 1 C s 41 -1.984079 3 H s + 12 1.354440 1 C py 6 -1.328334 1 C s + 11 -0.755068 1 C px 8 -0.404801 1 C py + 7 0.249425 1 C px 19 -0.222762 1 C dzz + 17 -0.214149 1 C dyy 29 -0.202980 2 O s - Vector 16 Occ=0.000000D+00 E= 5.572131D-01 + Vector 16 Occ=0.000000D+00 E= 5.572115D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.008837 1 C px 30 0.942914 2 O px - 11 -0.759173 1 C px 6 0.742432 1 C s - 41 -0.382061 3 H s 3 0.315712 1 C px - 10 0.271453 1 C s 29 -0.256530 2 O s - 12 0.237792 1 C py 25 -0.228092 2 O s + 7 1.008837 1 C px 30 0.942907 2 O px + 11 -0.759177 1 C px 6 0.742427 1 C s + 41 -0.382066 3 H s 3 0.315713 1 C px + 10 0.271458 1 C s 29 -0.256526 2 O s + 12 0.237794 1 C py 25 -0.228092 2 O s - Vector 17 Occ=0.000000D+00 E= 6.667057D-01 + Vector 17 Occ=0.000000D+00 E= 6.667051D-01 MO Center= 1.2D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.539913 2 O px 10 0.736667 1 C s - 29 -0.682564 2 O s 26 -0.628202 2 O px - 11 0.400000 1 C px 14 0.319460 1 C dxx - 6 0.313081 1 C s 22 -0.256285 2 O px - 25 -0.175870 2 O s 7 0.133374 1 C px + 30 1.539918 2 O px 10 0.736671 1 C s + 29 -0.682569 2 O s 26 -0.628201 2 O px + 11 0.399999 1 C px 14 0.319460 1 C dxx + 6 0.313084 1 C s 22 -0.256285 2 O px + 25 -0.175870 2 O s 7 0.133378 1 C px - Vector 18 Occ=0.000000D+00 E= 7.540516D-01 + Vector 18 Occ=0.000000D+00 E= 7.540509D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.387536 2 O pz 28 -0.782611 2 O pz 13 -0.535502 1 C pz 24 -0.257117 2 O pz - 44 -0.085601 3 H pz 16 -0.083446 1 C dxz - 5 0.063696 1 C pz 18 -0.042187 1 C dyz + 44 -0.085601 3 H pz 16 -0.083445 1 C dxz + 5 0.063696 1 C pz 18 -0.042188 1 C dyz 35 0.036707 2 O dxz - Vector 19 Occ=0.000000D+00 E= 7.843163D-01 + Vector 19 Occ=0.000000D+00 E= 7.843156D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.536980 2 O py 12 -1.093704 1 C py - 10 -0.834975 1 C s 27 -0.750906 2 O py + 10 -0.834971 1 C s 27 -0.750906 2 O py 41 0.466686 3 H s 40 0.366307 3 H s - 11 0.259634 1 C px 23 -0.235941 2 O py - 6 0.194078 1 C s 15 -0.164368 1 C dxy + 11 0.259636 1 C px 23 -0.235941 2 O py + 6 0.194079 1 C s 15 -0.164368 1 C dxy - Vector 20 Occ=0.000000D+00 E= 1.014781D+00 + Vector 20 Occ=0.000000D+00 E= 1.014780D+00 MO Center= 9.8D+00, 2.0D+01, 3.0D+01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.113587 1 C dyz 44 0.554587 3 H pz + 18 1.113588 1 C dyz 44 0.554586 3 H pz 16 -0.324410 1 C dxz 13 -0.299351 1 C pz 32 0.299069 2 O pz 37 0.076025 2 O dyz 35 0.054024 2 O dxz 28 -0.053079 2 O pz 9 -0.026176 1 C pz - Vector 21 Occ=0.000000D+00 E= 1.096361D+00 + Vector 21 Occ=0.000000D+00 E= 1.096360D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.975843 2 O s 10 -1.754950 1 C s - 30 -1.157204 2 O px 25 -1.072195 2 O s - 11 -0.702789 1 C px 15 -0.577329 1 C dxy - 42 -0.381348 3 H px 7 -0.378404 1 C px - 19 0.301385 1 C dzz 31 0.296754 2 O py + 29 2.975833 2 O s 10 -1.754947 1 C s + 30 -1.157200 2 O px 25 -1.072192 2 O s + 11 -0.702785 1 C px 15 -0.577332 1 C dxy + 42 -0.381348 3 H px 7 -0.378402 1 C px + 19 0.301386 1 C dzz 31 0.296757 2 O py - Vector 22 Occ=0.000000D+00 E= 1.155379D+00 + Vector 22 Occ=0.000000D+00 E= 1.155378D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.533351 2 O s 10 -1.627565 1 C s - 11 -1.338554 1 C px 30 -1.075202 2 O px - 25 -1.067599 2 O s 15 0.600972 1 C dxy - 17 0.492353 1 C dyy 7 -0.460833 1 C px - 19 -0.385172 1 C dzz 6 -0.336636 1 C s + 29 3.533357 2 O s 10 -1.627567 1 C s + 11 -1.338555 1 C px 30 -1.075204 2 O px + 25 -1.067602 2 O s 15 0.600970 1 C dxy + 17 0.492353 1 C dyy 7 -0.460834 1 C px + 19 -0.385172 1 C dzz 6 -0.336637 1 C s - Vector 23 Occ=0.000000D+00 E= 1.279840D+00 + Vector 23 Occ=0.000000D+00 E= 1.279838D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.564476 1 C dxz 18 0.748640 1 C dyz + 16 1.564476 1 C dxz 18 0.748639 1 C dyz 32 -0.363488 2 O pz 13 0.296365 1 C pz 35 -0.217863 2 O dxz 44 -0.157693 3 H pz 28 -0.107923 2 O pz 37 0.070478 2 O dyz 24 -0.065201 2 O pz - Vector 24 Occ=0.000000D+00 E= 1.378835D+00 + Vector 24 Occ=0.000000D+00 E= 1.378833D+00 MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.395136 3 H s 15 1.198563 1 C dxy - 10 -0.832958 1 C s 12 -0.591050 1 C py + 40 1.395137 3 H s 15 1.198565 1 C dxy + 10 -0.832961 1 C s 12 -0.591050 1 C py 19 0.556148 1 C dzz 17 -0.473251 1 C dyy - 29 0.393597 2 O s 39 -0.328418 3 H s - 11 0.224792 1 C px 41 -0.225379 3 H s + 29 0.393601 2 O s 39 -0.328417 3 H s + 11 0.224791 1 C px 41 -0.225379 3 H s - Vector 25 Occ=0.000000D+00 E= 1.519127D+00 + Vector 25 Occ=0.000000D+00 E= 1.519126D+00 MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.517204 2 O s 10 -1.141673 1 C s - 11 -0.867558 1 C px 19 0.709960 1 C dzz - 15 -0.704934 1 C dxy 42 0.600842 3 H px - 14 -0.478434 1 C dxx 43 0.419441 3 H py - 26 -0.355290 2 O px 12 -0.263443 1 C py + 29 1.517206 2 O s 10 -1.141674 1 C s + 11 -0.867559 1 C px 19 0.709960 1 C dzz + 15 -0.704933 1 C dxy 42 0.600842 3 H px + 14 -0.478435 1 C dxx 43 0.419441 3 H py + 26 -0.355291 2 O px 12 -0.263443 1 C py - Vector 26 Occ=0.000000D+00 E= 1.684983D+00 + Vector 26 Occ=0.000000D+00 E= 1.684982D+00 MO Center= 9.7D+00, 2.0D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.198543 1 C dyz 44 -0.955056 3 H pz - 16 -0.808884 1 C dxz 13 0.246839 1 C pz + 18 1.198542 1 C dyz 44 -0.955056 3 H pz + 16 -0.808883 1 C dxz 13 0.246839 1 C pz 37 0.200988 2 O dyz 35 0.140091 2 O dxz - 5 0.123960 1 C pz 28 0.109033 2 O pz + 5 0.123961 1 C pz 28 0.109033 2 O pz 32 -0.073653 2 O pz 24 0.053931 2 O pz - Vector 27 Occ=0.000000D+00 E= 1.956372D+00 + Vector 27 Occ=0.000000D+00 E= 1.956371D+00 MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.966050 1 C dxx 17 -0.918252 1 C dyy - 25 -0.633904 2 O s 42 0.540919 3 H px + 14 0.966049 1 C dxx 17 -0.918252 1 C dyy + 25 -0.633903 2 O s 42 0.540920 3 H px 19 -0.534719 1 C dzz 26 0.527318 2 O px - 30 -0.442168 2 O px 29 0.423766 2 O s - 43 0.408129 3 H py 15 -0.326215 1 C dxy + 30 -0.442169 2 O px 29 0.423768 2 O s + 43 0.408130 3 H py 15 -0.326215 1 C dxy - Vector 28 Occ=0.000000D+00 E= 2.107740D+00 + Vector 28 Occ=0.000000D+00 E= 2.107739D+00 MO Center= 9.7D+00, 2.1D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.607500 3 H s 39 -1.248424 3 H s - 41 -0.914261 3 H s 10 0.619047 1 C s - 8 -0.601658 1 C py 4 0.525356 1 C py - 7 0.452373 1 C px 15 -0.408690 1 C dxy - 34 0.327589 2 O dxy 19 -0.280768 1 C dzz + 40 1.607494 3 H s 39 -1.248422 3 H s + 41 -0.914261 3 H s 10 0.619050 1 C s + 8 -0.601658 1 C py 4 0.525359 1 C py + 7 0.452372 1 C px 15 -0.408692 1 C dxy + 34 0.327589 2 O dxy 19 -0.280769 1 C dzz Vector 29 Occ=0.000000D+00 E= 2.324373D+00 MO Center= 9.6D+00, 2.1D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 2.686920 3 H s 43 -1.352346 3 H py - 10 -1.104883 1 C s 15 1.071501 1 C dxy - 42 0.917445 3 H px 12 -0.860117 1 C py - 39 -0.670096 3 H s 7 0.655130 1 C px - 6 -0.630359 1 C s 17 -0.584107 1 C dyy + 40 2.686923 3 H s 43 -1.352345 3 H py + 10 -1.104879 1 C s 15 1.071499 1 C dxy + 42 0.917444 3 H px 12 -0.860117 1 C py + 39 -0.670101 3 H s 7 0.655131 1 C px + 6 -0.630357 1 C s 17 -0.584107 1 C dyy - Vector 30 Occ=0.000000D+00 E= 2.455909D+00 + Vector 30 Occ=0.000000D+00 E= 2.455906D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.390686 1 C pz 5 -1.261231 1 C pz - 13 -0.573529 1 C pz 35 -0.321970 2 O dxz + 13 -0.573529 1 C pz 35 -0.321969 2 O dxz 16 -0.288529 1 C dxz 44 -0.171325 3 H pz - 37 0.123513 2 O dyz 18 0.106903 1 C dyz + 37 0.123513 2 O dyz 18 0.106904 1 C dyz 32 0.102202 2 O pz 28 -0.049985 2 O pz - Vector 31 Occ=0.000000D+00 E= 2.501877D+00 + Vector 31 Occ=0.000000D+00 E= 2.501874D+00 MO Center= 9.8D+00, 2.0D+01, 3.0D+01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.298164 1 C s 10 1.184323 1 C s - 8 1.102184 1 C py 19 -0.896888 1 C dzz - 4 -0.807254 1 C py 14 -0.725782 1 C dxx - 17 -0.614295 1 C dyy 3 -0.560677 1 C px - 7 0.543341 1 C px 15 -0.480896 1 C dxy + 6 1.298166 1 C s 10 1.184326 1 C s + 8 1.102185 1 C py 19 -0.896889 1 C dzz + 4 -0.807253 1 C py 14 -0.725782 1 C dxx + 17 -0.614294 1 C dyy 3 -0.560678 1 C px + 7 0.543340 1 C px 15 -0.480898 1 C dxy - Vector 32 Occ=0.000000D+00 E= 2.699596D+00 + Vector 32 Occ=0.000000D+00 E= 2.699595D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -0.805417 2 O dyy 38 0.794697 2 O dzz + 36 -0.805416 2 O dyy 38 0.794698 2 O dzz 10 0.747006 1 C s 19 -0.602504 1 C dzz 6 0.590882 1 C s 14 -0.503457 1 C dxx 12 0.334361 1 C py 41 -0.277491 3 H s - 7 0.242489 1 C px 8 -0.242812 1 C py + 7 0.242489 1 C px 8 -0.242813 1 C py - Vector 33 Occ=0.000000D+00 E= 2.711226D+00 + Vector 33 Occ=0.000000D+00 E= 2.711225D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.722037 2 O dyz 18 -0.419274 1 C dyz 44 0.144462 3 H pz 9 -0.107554 1 C pz - 5 0.082455 1 C pz 16 0.072917 1 C dxz + 5 0.082454 1 C pz 16 0.072917 1 C dxz - Vector 34 Occ=0.000000D+00 E= 2.996367D+00 + Vector 34 Occ=0.000000D+00 E= 2.996364D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.098447 1 C dxx 7 1.506924 1 C px - 6 -1.222481 1 C s 17 1.189283 1 C dyy - 29 -1.169500 2 O s 3 -0.815910 1 C px - 19 0.777181 1 C dzz 8 0.755996 1 C py + 14 2.098447 1 C dxx 7 1.506927 1 C px + 6 -1.222480 1 C s 17 1.189282 1 C dyy + 29 -1.169501 2 O s 3 -0.815911 1 C px + 19 0.777181 1 C dzz 8 0.755994 1 C py 26 0.740502 2 O px 30 0.667767 2 O px - Vector 35 Occ=0.000000D+00 E= 3.192213D+00 + Vector 35 Occ=0.000000D+00 E= 3.192212D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.857464 2 O dxz 16 0.986502 1 C dxz - 9 0.609350 1 C pz 32 -0.338134 2 O pz + 9 0.609349 1 C pz 32 -0.338134 2 O pz 5 -0.327478 1 C pz 24 -0.063966 2 O pz 13 -0.041572 1 C pz 44 0.034886 3 H pz 18 -0.028048 1 C dyz - Vector 36 Occ=0.000000D+00 E= 3.243258D+00 + Vector 36 Occ=0.000000D+00 E= 3.243257D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.586298 2 O dxy 8 1.325316 1 C py - 40 -0.812802 3 H s 7 -0.652013 1 C px - 17 0.605376 1 C dyy 4 -0.583497 1 C py - 42 -0.513244 3 H px 43 0.386037 3 H py - 29 -0.376097 2 O s 3 0.351514 1 C px + 34 1.586296 2 O dxy 8 1.325319 1 C py + 40 -0.812806 3 H s 7 -0.652015 1 C px + 17 0.605380 1 C dyy 4 -0.583498 1 C py + 42 -0.513246 3 H px 43 0.386040 3 H py + 29 -0.376099 2 O s 3 0.351515 1 C px - Vector 37 Occ=0.000000D+00 E= 3.366508D+00 + Vector 37 Occ=0.000000D+00 E= 3.366507D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.608126 1 C dxy 8 -1.065315 1 C py - 40 0.963434 3 H s 17 -0.936072 1 C dyy - 43 -0.937397 3 H py 29 0.917620 2 O s - 34 0.913204 2 O dxy 7 0.772287 1 C px - 14 -0.682198 1 C dxx 33 0.600412 2 O dxx + 15 1.608129 1 C dxy 8 -1.065313 1 C py + 40 0.963433 3 H s 17 -0.936072 1 C dyy + 43 -0.937397 3 H py 29 0.917617 2 O s + 34 0.913208 2 O dxy 7 0.772288 1 C px + 14 -0.682198 1 C dxx 33 0.600410 2 O dxx - Vector 38 Occ=0.000000D+00 E= 3.595023D+00 + Vector 38 Occ=0.000000D+00 E= 3.595022D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.465431 1 C px 29 -2.216864 2 O s - 30 1.343082 2 O px 10 1.178564 1 C s - 33 -1.050528 2 O dxx 15 0.963268 1 C dxy - 8 -0.952213 1 C py 14 0.906039 1 C dxx - 17 -0.761132 1 C dyy 40 0.762513 3 H s + 7 2.465429 1 C px 29 -2.216865 2 O s + 30 1.343082 2 O px 10 1.178565 1 C s + 33 -1.050528 2 O dxx 15 0.963266 1 C dxy + 8 -0.952212 1 C py 14 0.906039 1 C dxx + 17 -0.761131 1 C dyy 40 0.762512 3 H s - Vector 39 Occ=0.000000D+00 E= 4.664183D+00 + Vector 39 Occ=0.000000D+00 E= 4.664182D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.467334 2 O pz 24 -1.264262 2 O pz 32 -0.618253 2 O pz 16 -0.256751 1 C dxz - 13 0.211728 1 C pz 9 -0.161792 1 C pz + 13 0.211728 1 C pz 9 -0.161791 1 C pz 35 -0.125565 2 O dxz 5 0.073324 1 C pz 44 -0.044672 3 H pz 18 0.030415 1 C dyz - Vector 40 Occ=0.000000D+00 E= 4.712477D+00 + Vector 40 Occ=0.000000D+00 E= 4.712476D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.502509 2 O py 23 -1.262231 2 O py 31 -0.681371 2 O py 15 -0.476751 1 C dxy 12 0.394255 1 C py 40 -0.340839 3 H s - 10 0.282181 1 C s 34 -0.181354 2 O dxy + 10 0.282180 1 C s 34 -0.181354 2 O dxy 43 0.151963 3 H py 11 -0.126980 1 C px - Vector 41 Occ=0.000000D+00 E= 5.227922D+00 + Vector 41 Occ=0.000000D+00 E= 5.227921D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.039342 2 O s 26 -1.823700 2 O px - 7 -1.288498 1 C px 25 1.216208 2 O s - 22 1.110285 2 O px 14 -0.916287 1 C dxx - 36 -0.867193 2 O dyy 38 -0.854263 2 O dzz + 29 2.039341 2 O s 26 -1.823700 2 O px + 7 -1.288499 1 C px 25 1.216207 2 O s + 22 1.110285 2 O px 14 -0.916288 1 C dxx + 36 -0.867192 2 O dyy 38 -0.854262 2 O dzz 10 -0.782697 1 C s 11 -0.429992 1 C px - Vector 42 Occ=0.000000D+00 E= 6.241920D+00 + Vector 42 Occ=0.000000D+00 E= 6.241918D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.104623 2 O s 33 -1.908549 2 O dxx - 26 1.406144 2 O px 38 -1.326952 2 O dzz + 25 2.104624 2 O s 33 -1.908549 2 O dxx + 26 1.406144 2 O px 38 -1.326953 2 O dzz 36 -1.300775 2 O dyy 7 1.216596 1 C px - 14 0.963691 1 C dxx 29 0.759382 2 O s + 14 0.963690 1 C dxx 29 0.759383 2 O s 22 -0.623153 2 O px 21 -0.613175 2 O s Vector 43 Occ=0.000000D+00 E= 2.597588D+01 @@ -887,7 +897,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 10 -0.386369 1 C s 41 0.187078 3 H s 40 -0.136097 3 H s 8 0.122850 1 C py - Vector 44 Occ=0.000000D+00 E= 5.479672D+01 + Vector 44 Occ=0.000000D+00 E= 5.479671D+01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -907,409 +917,409 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 ----- ------------ --------------- ----- ------------ --------------- 20 0.553028 2 O s 21 0.464527 2 O s - Vector 2 Occ=1.000000D+00 E=-9.993054D+00 + Vector 2 Occ=1.000000D+00 E=-9.993059D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.564891 1 C s 2 0.457707 1 C s - Vector 3 Occ=1.000000D+00 E=-1.011664D+00 + Vector 3 Occ=1.000000D+00 E=-1.011665D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.504623 2 O s 29 0.332471 2 O s - 6 0.247985 1 C s 21 -0.174449 2 O s - 7 0.121020 1 C px 26 -0.118074 2 O px + 25 0.504624 2 O s 29 0.332470 2 O s + 6 0.247986 1 C s 21 -0.174449 2 O s + 7 0.121021 1 C px 26 -0.118074 2 O px 20 -0.109690 2 O s 3 0.099558 1 C px - 2 -0.095670 1 C s 22 -0.083755 2 O px + 2 -0.095670 1 C s 22 -0.083756 2 O px - Vector 4 Occ=1.000000D+00 E=-5.372635D-01 + Vector 4 Occ=1.000000D+00 E=-5.372648D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.389745 1 C s 29 -0.282374 2 O s - 10 0.270496 1 C s 25 -0.251977 2 O s - 40 0.182911 3 H s 39 0.139748 3 H s + 6 0.389747 1 C s 29 -0.282374 2 O s + 10 0.270497 1 C s 25 -0.251977 2 O s + 40 0.182910 3 H s 39 0.139748 3 H s 2 -0.135383 1 C s 26 -0.126669 2 O px - 8 0.124793 1 C py 22 -0.093118 2 O px + 8 0.124793 1 C py 22 -0.093117 2 O px - Vector 5 Occ=1.000000D+00 E=-4.300201D-01 + Vector 5 Occ=1.000000D+00 E=-4.300213D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.305877 2 O px 29 0.279425 2 O s - 30 0.231154 2 O px 22 0.223423 2 O px - 25 0.197786 2 O s 7 -0.195552 1 C px + 26 0.305877 2 O px 29 0.279426 2 O s + 30 0.231153 2 O px 22 0.223423 2 O px + 25 0.197788 2 O s 7 -0.195552 1 C px 3 -0.144108 1 C px 8 0.135397 1 C py - 40 0.130724 3 H s 27 0.114456 2 O py + 40 0.130723 3 H s 27 0.114456 2 O py - Vector 6 Occ=1.000000D+00 E=-3.893452D-01 + Vector 6 Occ=1.000000D+00 E=-3.893466D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.366685 2 O pz 32 0.303617 2 O pz - 24 0.252471 2 O pz 9 0.230933 1 C pz - 13 0.158025 1 C pz 5 0.153887 1 C pz + 28 0.366685 2 O pz 32 0.303616 2 O pz + 24 0.252471 2 O pz 9 0.230934 1 C pz + 13 0.158024 1 C pz 5 0.153888 1 C pz 16 0.078326 1 C dxz 35 -0.041144 2 O dxz - Vector 7 Occ=1.000000D+00 E=-3.502353D-01 + Vector 7 Occ=1.000000D+00 E=-3.502369D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.330128 2 O py 31 0.291852 2 O py + 27 0.330128 2 O py 31 0.291851 2 O py 23 0.230468 2 O py 10 -0.193794 1 C s - 8 0.151416 1 C py 7 0.142812 1 C px - 6 -0.136110 1 C s 12 0.130083 1 C py + 8 0.151417 1 C py 7 0.142813 1 C px + 6 -0.136111 1 C s 12 0.130083 1 C py 26 -0.119108 2 O px 4 0.109359 1 C py - Vector 8 Occ=0.000000D+00 E=-1.171438D-01 + Vector 8 Occ=0.000000D+00 E=-1.171453D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.617380 1 C s 31 0.335194 2 O py + 10 0.617376 1 C s 31 0.335193 2 O py 40 -0.290492 3 H s 27 0.261903 2 O py - 41 -0.258962 3 H s 12 -0.248505 1 C py - 8 -0.238970 1 C py 23 0.186088 2 O py - 6 0.185008 1 C s 11 -0.170846 1 C px + 41 -0.258960 3 H s 12 -0.248505 1 C py + 8 -0.238971 1 C py 23 0.186089 2 O py + 6 0.185009 1 C s 11 -0.170845 1 C px - Vector 9 Occ=0.000000D+00 E=-7.664268D-02 + Vector 9 Occ=0.000000D+00 E=-7.664423D-02 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.551173 1 C pz 32 -0.421153 2 O pz - 9 0.385247 1 C pz 28 -0.280472 2 O pz - 5 0.244290 1 C pz 24 -0.204173 2 O pz + 13 0.551170 1 C pz 32 -0.421152 2 O pz + 9 0.385248 1 C pz 28 -0.280473 2 O pz + 5 0.244291 1 C pz 24 -0.204173 2 O pz 18 0.036257 1 C dyz 16 -0.034536 1 C dxz - 44 0.031605 3 H pz + 44 0.031604 3 H pz - Vector 10 Occ=0.000000D+00 E= 6.156373D-02 + Vector 10 Occ=0.000000D+00 E= 6.156340D-02 MO Center= 9.2D+00, 2.1D+01, 3.0D+01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.858784 3 H s 10 -1.178283 1 C s - 12 -0.650574 1 C py 11 0.263374 1 C px - 31 0.200529 2 O py 6 -0.194172 1 C s + 41 1.858782 3 H s 10 -1.178281 1 C s + 12 -0.650573 1 C py 11 0.263374 1 C px + 31 0.200528 2 O py 6 -0.194173 1 C s 8 -0.194649 1 C py 4 -0.149055 1 C py - 30 -0.074228 2 O px 27 0.072389 2 O py + 30 -0.074227 2 O px 27 0.072389 2 O py - Vector 11 Occ=0.000000D+00 E= 1.739772D-01 + Vector 11 Occ=0.000000D+00 E= 1.739767D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.817296 2 O s 10 1.700102 1 C s - 11 1.631058 1 C px 30 0.647072 2 O px - 40 -0.230517 3 H s 41 0.230146 3 H s - 25 -0.217828 2 O s 7 0.111832 1 C px - 21 0.087698 2 O s 26 0.087764 2 O px + 29 -1.817295 2 O s 10 1.700101 1 C s + 11 1.631057 1 C px 30 0.647071 2 O px + 40 -0.230516 3 H s 41 0.230146 3 H s + 25 -0.217828 2 O s 7 0.111833 1 C px + 21 0.087699 2 O s 26 0.087764 2 O px - Vector 12 Occ=0.000000D+00 E= 3.394000D-01 + Vector 12 Occ=0.000000D+00 E= 3.393995D-01 MO Center= 9.6D+00, 2.0D+01, 3.0D+01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.711467 3 H s 12 -0.877019 1 C py - 11 0.815677 1 C px 10 -0.586719 1 C s - 41 -0.485414 3 H s 29 -0.321926 2 O s - 8 -0.315007 1 C py 31 0.269379 2 O py - 27 0.159807 2 O py 39 0.143579 3 H s + 40 1.711466 3 H s 12 -0.877011 1 C py + 11 0.815676 1 C px 10 -0.586719 1 C s + 41 -0.485417 3 H s 29 -0.321925 2 O s + 8 -0.315010 1 C py 31 0.269377 2 O py + 27 0.159807 2 O py 39 0.143580 3 H s - Vector 13 Occ=0.000000D+00 E= 3.643079D-01 + Vector 13 Occ=0.000000D+00 E= 3.643068D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.205801 1 C pz 9 -0.845878 1 C pz + 13 1.205802 1 C pz 9 -0.845877 1 C pz 5 -0.245430 1 C pz 16 -0.072635 1 C dxz - 32 -0.056617 2 O pz 28 -0.043328 2 O pz + 32 -0.056618 2 O pz 28 -0.043328 2 O pz 35 0.038790 2 O dxz - Vector 14 Occ=0.000000D+00 E= 3.877819D-01 + Vector 14 Occ=0.000000D+00 E= 3.877808D-01 MO Center= 9.9D+00, 1.9D+01, 3.0D+01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.288141 1 C py 8 -0.731029 1 C py - 6 0.466596 1 C s 10 -0.370253 1 C s - 41 -0.243020 3 H s 40 -0.223248 3 H s - 4 -0.211922 1 C py 7 -0.204660 1 C px + 12 1.288144 1 C py 8 -0.731026 1 C py + 6 0.466597 1 C s 10 -0.370253 1 C s + 41 -0.243015 3 H s 40 -0.223256 3 H s + 4 -0.211921 1 C py 7 -0.204661 1 C px 15 -0.093884 1 C dxy 19 0.093667 1 C dzz - Vector 15 Occ=0.000000D+00 E= 5.279427D-01 + Vector 15 Occ=0.000000D+00 E= 5.279420D-01 MO Center= 9.5D+00, 2.1D+01, 3.0D+01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.197898 1 C s 41 -1.969221 3 H s - 6 -1.398757 1 C s 12 1.267177 1 C py - 11 -0.721767 1 C px 8 -0.366421 1 C py + 10 3.197899 1 C s 41 -1.969223 3 H s + 6 -1.398757 1 C s 12 1.267179 1 C py + 11 -0.721766 1 C px 8 -0.366421 1 C py 19 -0.240955 1 C dzz 17 -0.226471 1 C dyy - 7 0.213209 1 C px 14 -0.206031 1 C dxx + 7 0.213208 1 C px 14 -0.206031 1 C dxx - Vector 16 Occ=0.000000D+00 E= 5.695646D-01 + Vector 16 Occ=0.000000D+00 E= 5.695630D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.044861 1 C px 30 1.035002 2 O px - 11 -0.730976 1 C px 6 0.678173 1 C s - 10 0.494101 1 C s 41 -0.481248 3 H s - 29 -0.360736 2 O s 3 0.315418 1 C px - 12 0.255715 1 C py 25 -0.232196 2 O s + 7 1.044859 1 C px 30 1.034991 2 O px + 11 -0.730982 1 C px 6 0.678170 1 C s + 10 0.494098 1 C s 41 -0.481251 3 H s + 29 -0.360728 2 O s 3 0.315419 1 C px + 12 0.255717 1 C py 25 -0.232195 2 O s - Vector 17 Occ=0.000000D+00 E= 6.748663D-01 + Vector 17 Occ=0.000000D+00 E= 6.748656D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.499780 2 O px 10 0.754838 1 C s - 29 -0.674935 2 O s 26 -0.642578 2 O px - 11 0.411672 1 C px 14 0.313489 1 C dxx - 6 0.273801 1 C s 22 -0.263809 2 O px - 25 -0.156509 2 O s 40 -0.112739 3 H s + 30 1.499788 2 O px 10 0.754843 1 C s + 29 -0.674940 2 O s 26 -0.642577 2 O px + 11 0.411669 1 C px 14 0.313489 1 C dxx + 6 0.273806 1 C s 22 -0.263808 2 O px + 25 -0.156510 2 O s 40 -0.112739 3 H s - Vector 18 Occ=0.000000D+00 E= 7.584868D-01 + Vector 18 Occ=0.000000D+00 E= 7.584862D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.389780 2 O pz 28 -0.784551 2 O pz + 32 1.389780 2 O pz 28 -0.784550 2 O pz 13 -0.549110 1 C pz 24 -0.257334 2 O pz 16 -0.084510 1 C dxz 44 -0.079292 3 H pz 5 0.065079 1 C pz 18 -0.038235 1 C dyz - 35 0.036454 2 O dxz + 35 0.036455 2 O dxz - Vector 19 Occ=0.000000D+00 E= 8.055959D-01 + Vector 19 Occ=0.000000D+00 E= 8.055951D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.537310 2 O py 12 -1.093950 1 C py - 10 -0.784492 1 C s 27 -0.761014 2 O py + 10 -0.784490 1 C s 27 -0.761014 2 O py 41 0.452034 3 H s 40 0.358472 3 H s - 11 0.255067 1 C px 23 -0.236481 2 O py - 15 -0.184933 1 C dxy 6 0.178942 1 C s + 11 0.255069 1 C px 23 -0.236481 2 O py + 15 -0.184932 1 C dxy 6 0.178943 1 C s - Vector 20 Occ=0.000000D+00 E= 1.039661D+00 + Vector 20 Occ=0.000000D+00 E= 1.039660D+00 MO Center= 9.8D+00, 2.0D+01, 3.0D+01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.085970 1 C dyz 44 0.550404 3 H pz - 16 -0.419422 1 C dxz 32 0.310842 2 O pz + 18 1.085972 1 C dyz 44 0.550403 3 H pz + 16 -0.419422 1 C dxz 32 0.310843 2 O pz 13 -0.307027 1 C pz 37 0.075208 2 O dyz 35 0.065859 2 O dxz 28 -0.040125 2 O pz 5 -0.031737 1 C pz 9 -0.030059 1 C pz - Vector 21 Occ=0.000000D+00 E= 1.119099D+00 + Vector 21 Occ=0.000000D+00 E= 1.119098D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.742899 2 O s 10 -2.101829 1 C s - 30 -1.370758 2 O px 25 -1.302834 2 O s - 11 -1.007303 1 C px 7 -0.466487 1 C px - 15 -0.390030 1 C dxy 14 -0.311634 1 C dxx + 29 3.742892 2 O s 10 -2.101827 1 C s + 30 -1.370756 2 O px 25 -1.302832 2 O s + 11 -1.007300 1 C px 7 -0.466486 1 C px + 15 -0.390034 1 C dxy 14 -0.311633 1 C dxx 42 -0.308522 3 H px 6 -0.261783 1 C s - Vector 22 Occ=0.000000D+00 E= 1.182759D+00 + Vector 22 Occ=0.000000D+00 E= 1.182758D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.730913 2 O s 10 -1.187350 1 C s - 11 -1.140738 1 C px 25 -0.779765 2 O s - 30 -0.766456 2 O px 15 0.687301 1 C dxy + 29 2.730922 2 O s 10 -1.187354 1 C s + 11 -1.140740 1 C px 25 -0.779769 2 O s + 30 -0.766459 2 O px 15 0.687301 1 C dxy 17 0.540735 1 C dyy 19 -0.438814 1 C dzz - 7 -0.358481 1 C px 42 0.329886 3 H px + 7 -0.358482 1 C px 42 0.329885 3 H px - Vector 23 Occ=0.000000D+00 E= 1.308817D+00 + Vector 23 Occ=0.000000D+00 E= 1.308815D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.553680 1 C dxz 18 0.786648 1 C dyz + 16 1.553681 1 C dxz 18 0.786647 1 C dyz 32 -0.340856 2 O pz 13 0.273654 1 C pz 35 -0.221870 2 O dxz 44 -0.112633 3 H pz 28 -0.111944 2 O pz 37 0.077102 2 O dyz 24 -0.066212 2 O pz 5 -0.036262 1 C pz - Vector 24 Occ=0.000000D+00 E= 1.405052D+00 + Vector 24 Occ=0.000000D+00 E= 1.405051D+00 MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.394416 3 H s 15 1.206401 1 C dxy - 10 -0.858726 1 C s 12 -0.596900 1 C py + 40 1.394416 3 H s 15 1.206402 1 C dxy + 10 -0.858728 1 C s 12 -0.596901 1 C py 19 0.575071 1 C dzz 17 -0.463733 1 C dyy - 29 0.400410 2 O s 39 -0.319607 3 H s + 29 0.400412 2 O s 39 -0.319606 3 H s 27 -0.216112 2 O py 31 0.216291 2 O py - Vector 25 Occ=0.000000D+00 E= 1.544580D+00 + Vector 25 Occ=0.000000D+00 E= 1.544578D+00 MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.444175 2 O s 10 -1.080509 1 C s - 11 -0.853168 1 C px 15 -0.739825 1 C dxy - 19 0.714927 1 C dzz 42 0.584220 3 H px - 14 -0.494785 1 C dxx 43 0.406355 3 H py + 29 1.444176 2 O s 10 -1.080509 1 C s + 11 -0.853169 1 C px 15 -0.739823 1 C dxy + 19 0.714927 1 C dzz 42 0.584219 3 H px + 14 -0.494786 1 C dxx 43 0.406355 3 H py 26 -0.363056 2 O px 12 -0.238124 1 C py - Vector 26 Occ=0.000000D+00 E= 1.711806D+00 + Vector 26 Occ=0.000000D+00 E= 1.711805D+00 MO Center= 9.7D+00, 2.0D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.198245 1 C dyz 44 -0.963347 3 H pz - 16 -0.775603 1 C dxz 13 0.252492 1 C pz + 18 1.198244 1 C dyz 44 -0.963348 3 H pz + 16 -0.775601 1 C dxz 13 0.252493 1 C pz 37 0.203605 2 O dyz 35 0.139558 2 O dxz 5 0.124776 1 C pz 28 0.105433 2 O pz 32 -0.078518 2 O pz 24 0.053236 2 O pz - Vector 27 Occ=0.000000D+00 E= 1.991610D+00 + Vector 27 Occ=0.000000D+00 E= 1.991608D+00 MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.941379 1 C dxx 17 -0.934767 1 C dyy - 25 -0.628185 2 O s 42 0.554371 3 H px - 19 -0.517840 1 C dzz 26 0.509534 2 O px - 29 0.451177 2 O s 30 -0.445436 2 O px - 43 0.414431 3 H py 15 -0.319022 1 C dxy + 14 0.941378 1 C dxx 17 -0.934767 1 C dyy + 25 -0.628185 2 O s 42 0.554372 3 H px + 19 -0.517838 1 C dzz 26 0.509533 2 O px + 29 0.451179 2 O s 30 -0.445437 2 O px + 43 0.414432 3 H py 15 -0.319023 1 C dxy - Vector 28 Occ=0.000000D+00 E= 2.140172D+00 + Vector 28 Occ=0.000000D+00 E= 2.140171D+00 MO Center= 9.7D+00, 2.1D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.558291 3 H s 39 -1.232008 3 H s - 41 -0.913164 3 H s 10 0.654375 1 C s - 8 -0.593606 1 C py 4 0.536459 1 C py - 7 0.460889 1 C px 15 -0.409523 1 C dxy - 34 0.326174 2 O dxy 29 -0.293497 2 O s + 40 1.558285 3 H s 39 -1.232006 3 H s + 41 -0.913165 3 H s 10 0.654378 1 C s + 8 -0.593606 1 C py 4 0.536461 1 C py + 7 0.460888 1 C px 15 -0.409524 1 C dxy + 34 0.326174 2 O dxy 29 -0.293498 2 O s - Vector 29 Occ=0.000000D+00 E= 2.356008D+00 + Vector 29 Occ=0.000000D+00 E= 2.356007D+00 MO Center= 9.6D+00, 2.1D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 2.696670 3 H s 43 -1.349450 3 H py - 10 -1.128664 1 C s 15 1.059304 1 C dxy - 42 0.922454 3 H px 12 -0.846181 1 C py - 39 -0.695629 3 H s 6 -0.673270 1 C s - 7 0.639376 1 C px 8 -0.581097 1 C py + 40 2.696672 3 H s 43 -1.349448 3 H py + 10 -1.128662 1 C s 15 1.059301 1 C dxy + 42 0.922453 3 H px 12 -0.846181 1 C py + 39 -0.695633 3 H s 6 -0.673269 1 C s + 7 0.639377 1 C px 8 -0.581096 1 C py - Vector 30 Occ=0.000000D+00 E= 2.470151D+00 + Vector 30 Occ=0.000000D+00 E= 2.470149D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.390550 1 C pz 5 -1.260602 1 C pz - 13 -0.572119 1 C pz 35 -0.322097 2 O dxz - 16 -0.300680 1 C dxz 44 -0.175744 3 H pz - 37 0.116758 2 O dyz 32 0.102832 2 O pz + 9 1.390551 1 C pz 5 -1.260602 1 C pz + 13 -0.572120 1 C pz 35 -0.322096 2 O dxz + 16 -0.300679 1 C dxz 44 -0.175744 3 H pz + 37 0.116757 2 O dyz 32 0.102832 2 O pz 18 0.100013 1 C dyz 28 -0.048977 2 O pz - Vector 31 Occ=0.000000D+00 E= 2.561390D+00 + Vector 31 Occ=0.000000D+00 E= 2.561387D+00 MO Center= 9.8D+00, 2.0D+01, 3.0D+01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.263348 1 C s 10 1.104609 1 C s - 8 1.076749 1 C py 19 -0.865415 1 C dzz - 4 -0.825261 1 C py 14 -0.724725 1 C dxx - 17 -0.643040 1 C dyy 3 -0.552221 1 C px - 7 0.547944 1 C px 15 -0.454996 1 C dxy + 6 1.263349 1 C s 10 1.104612 1 C s + 8 1.076749 1 C py 19 -0.865417 1 C dzz + 4 -0.825260 1 C py 14 -0.724725 1 C dxx + 17 -0.643040 1 C dyy 3 -0.552222 1 C px + 7 0.547945 1 C px 15 -0.454996 1 C dxy - Vector 32 Occ=0.000000D+00 E= 2.722112D+00 + Vector 32 Occ=0.000000D+00 E= 2.722110D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.796772 2 O dzz 36 -0.792239 2 O dyy - 10 0.783128 1 C s 6 0.653358 1 C s - 19 -0.638298 1 C dzz 14 -0.543551 1 C dxx + 10 0.783127 1 C s 6 0.653356 1 C s + 19 -0.638297 1 C dzz 14 -0.543550 1 C dxx 12 0.329882 1 C py 41 -0.286725 3 H s - 17 -0.273348 1 C dyy 7 0.252536 1 C px + 17 -0.273347 1 C dyy 7 0.252536 1 C px - Vector 33 Occ=0.000000D+00 E= 2.735065D+00 + Vector 33 Occ=0.000000D+00 E= 2.735063D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.721802 2 O dyz 18 -0.422787 1 C dyz 44 0.145170 3 H pz 9 -0.106746 1 C pz - 5 0.081384 1 C pz 16 0.059278 1 C dxz + 5 0.081383 1 C pz 16 0.059278 1 C dxz - Vector 34 Occ=0.000000D+00 E= 3.010179D+00 + Vector 34 Occ=0.000000D+00 E= 3.010177D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.093648 1 C dxx 7 1.540823 1 C px - 6 -1.203832 1 C s 29 -1.183146 2 O s - 17 1.158587 1 C dyy 3 -0.831703 1 C px - 19 0.759018 1 C dzz 26 0.747209 2 O px - 8 0.740596 1 C py 30 0.672950 2 O px + 14 2.093647 1 C dxx 7 1.540825 1 C px + 6 -1.203831 1 C s 29 -1.183146 2 O s + 17 1.158587 1 C dyy 3 -0.831704 1 C px + 19 0.759018 1 C dzz 26 0.747210 2 O px + 8 0.740594 1 C py 30 0.672950 2 O px - Vector 35 Occ=0.000000D+00 E= 3.197856D+00 + Vector 35 Occ=0.000000D+00 E= 3.197855D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.856555 2 O dxz 16 0.990665 1 C dxz - 9 0.608977 1 C pz 32 -0.338242 2 O pz + 9 0.608976 1 C pz 32 -0.338242 2 O pz 5 -0.328379 1 C pz 24 -0.064460 2 O pz 13 -0.041665 1 C pz 44 0.037402 3 H pz 18 -0.032027 1 C dyz - Vector 36 Occ=0.000000D+00 E= 3.262976D+00 + Vector 36 Occ=0.000000D+00 E= 3.262974D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.533816 2 O dxy 8 1.387055 1 C py - 40 -0.871008 3 H s 7 -0.687865 1 C px - 17 0.653617 1 C dyy 4 -0.605286 1 C py - 42 -0.545781 3 H px 43 0.442993 3 H py - 29 -0.437585 2 O s 3 0.378477 1 C px + 34 1.533816 2 O dxy 8 1.387057 1 C py + 40 -0.871010 3 H s 7 -0.687865 1 C px + 17 0.653618 1 C dyy 4 -0.605287 1 C py + 42 -0.545782 3 H px 43 0.442995 3 H py + 29 -0.437586 2 O s 3 0.378476 1 C px - Vector 37 Occ=0.000000D+00 E= 3.388430D+00 + Vector 37 Occ=0.000000D+00 E= 3.388429D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.623046 1 C dxy 34 0.993886 2 O dxy - 8 -0.986854 1 C py 29 0.949708 2 O s - 40 0.913578 3 H s 43 -0.915342 3 H py + 15 1.623048 1 C dxy 34 0.993887 2 O dxy + 8 -0.986854 1 C py 29 0.949707 2 O s + 40 0.913579 3 H s 43 -0.915343 3 H py 17 -0.898347 1 C dyy 14 -0.715957 1 C dxx - 7 0.668683 1 C px 33 0.610644 2 O dxx + 7 0.668683 1 C px 33 0.610643 2 O dxx - Vector 38 Occ=0.000000D+00 E= 3.608259D+00 + Vector 38 Occ=0.000000D+00 E= 3.608257D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.461345 1 C px 29 -2.188314 2 O s - 30 1.324123 2 O px 10 1.170799 1 C s - 33 -1.036553 2 O dxx 15 0.997010 1 C dxy - 8 -0.976478 1 C py 14 0.878665 1 C dxx - 17 -0.790699 1 C dyy 40 0.785740 3 H s + 7 2.461344 1 C px 29 -2.188315 2 O s + 30 1.324124 2 O px 10 1.170799 1 C s + 33 -1.036554 2 O dxx 15 0.997010 1 C dxy + 8 -0.976477 1 C py 14 0.878665 1 C dxx + 17 -0.790698 1 C dyy 40 0.785740 3 H s - Vector 39 Occ=0.000000D+00 E= 4.670421D+00 + Vector 39 Occ=0.000000D+00 E= 4.670419D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.466998 2 O pz 24 -1.264375 2 O pz 32 -0.617676 2 O pz 16 -0.257899 1 C dxz - 13 0.211938 1 C pz 9 -0.162044 1 C pz + 13 0.211939 1 C pz 9 -0.162044 1 C pz 35 -0.125681 2 O dxz 5 0.073449 1 C pz 44 -0.045211 3 H pz 18 0.030919 1 C dyz - Vector 40 Occ=0.000000D+00 E= 4.750091D+00 + Vector 40 Occ=0.000000D+00 E= 4.750090D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.499945 2 O py 23 -1.263818 2 O py - 31 -0.678446 2 O py 15 -0.480042 1 C dxy + 31 -0.678447 2 O py 15 -0.480042 1 C dxy 12 0.393127 1 C py 40 -0.342953 3 H s - 10 0.273993 1 C s 34 -0.179267 2 O dxy + 10 0.273992 1 C s 34 -0.179267 2 O dxy 43 0.154398 3 H py 11 -0.129828 1 C px - Vector 41 Occ=0.000000D+00 E= 5.239288D+00 + Vector 41 Occ=0.000000D+00 E= 5.239287D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.037655 2 O s 26 -1.828811 2 O px - 7 -1.293157 1 C px 25 1.210255 2 O s - 22 1.112123 2 O px 14 -0.921017 1 C dxx - 36 -0.864817 2 O dyy 38 -0.849151 2 O dzz + 29 2.037654 2 O s 26 -1.828812 2 O px + 7 -1.293158 1 C px 25 1.210254 2 O s + 22 1.112123 2 O px 14 -0.921018 1 C dxx + 36 -0.864816 2 O dyy 38 -0.849150 2 O dzz 10 -0.784619 1 C s 11 -0.428424 1 C px - Vector 42 Occ=0.000000D+00 E= 6.259498D+00 + Vector 42 Occ=0.000000D+00 E= 6.259496D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.110498 2 O s 33 -1.909255 2 O dxx - 26 1.400552 2 O px 38 -1.329447 2 O dzz + 26 1.400552 2 O px 38 -1.329448 2 O dzz 36 -1.302584 2 O dyy 7 1.213151 1 C px - 14 0.962643 1 C dxx 29 0.760727 2 O s - 22 -0.619530 2 O px 21 -0.614218 2 O s + 14 0.962643 1 C dxx 29 0.760728 2 O s + 22 -0.619529 2 O px 21 -0.614218 2 O s - Vector 43 Occ=0.000000D+00 E= 2.598952D+01 + Vector 43 Occ=0.000000D+00 E= 2.598951D+01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1381,16 +1391,16 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -7.000000 15.000000 - 1 1 0 0 -0.451190 -159.812525 -140.794157 300.155492 - 1 0 1 0 0.372690 -303.026384 -265.302387 568.701461 - 1 0 0 1 -0.000000 -453.534237 -396.842458 850.376695 + 1 1 0 0 -0.451187 -159.812525 -140.794155 300.155492 + 1 0 1 0 0.372698 -303.026380 -265.302383 568.701461 + 1 0 0 1 0.000000 -453.534237 -396.842458 850.376695 - 2 2 0 0 -26.652828 -3209.963796 -2845.755925 6029.066893 - 2 1 1 0 -10.436118 -6051.802437 -5334.444128 11375.810447 - 2 1 0 1 -25.578769 -9060.056466 -7981.871346 17016.349043 - 2 0 2 0 19.824809 -11484.923781 -10059.644219 21564.392809 - 2 0 1 1 21.128453 -17179.104990 -15040.464473 32240.697916 - 2 0 0 2 -8.055273 -25716.026329 -22501.397155 48209.368211 + 2 2 0 0 -26.652692 -3209.963777 -2845.755809 6029.066893 + 2 1 1 0 -10.435874 -6051.802360 -5334.443961 11375.810447 + 2 1 0 1 -25.578617 -9060.056462 -7981.871198 17016.349043 + 2 0 2 0 19.825426 -11484.923461 -10059.643922 21564.392809 + 2 0 1 1 21.128900 -17179.104758 -15040.464259 32240.697916 + 2 0 0 2 -8.055265 -25716.026325 -22501.397150 48209.368211 ----------------------------------------- @@ -1400,7 +1410,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F - Grid integrated density: 14.999999997224 + Grid integrated density: 14.999999995283 Requested integration accuracy: 0.10E-19 NWChem CPHF Module ------------------ @@ -1419,9 +1429,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Grid integrated density: 14.999999997224 + Grid integrated density: 14.999999995283 Requested integration accuracy: 0.10E-19 - SCF residual: 4.6445906822047603E-006 + SCF residual: 1.3974422495552551E-005 Iterative solution of linear equations @@ -1430,12 +1440,13 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 15.1 + Start time 5.8 iter nsub residual time ---- ------ -------- --------- - 1 3 3.89D-05 18.1 + 1 3 1.31D-04 6.4 + 2 6 6.98D-10 7.1 Wrote CPHF data to ./cho_cs_analytic_trans.shieldcphf @@ -1445,26 +1456,26 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Calc. par tensor-> nonrel Atom: 1 C Diamagnetic - 269.3123 -3.7005 0.0000 - -3.7005 253.9513 0.0000 - 0.0000 0.0000 248.0471 + 269.3124 -3.7005 0.0000 + -3.7005 253.9515 0.0000 + 0.0000 0.0000 248.0472 Paramagnetic - -459.4894 110.9536 -0.0016 - 110.9536 -374.7700 -0.0016 - -0.0016 -0.0016 -221.3194 + -459.4902 110.9539 -0.0043 + 110.9539 -374.7701 -0.0003 + -0.0043 -0.0003 -221.3199 Total Shielding Tensor - -190.1771 107.2531 -0.0016 - 107.2531 -120.8186 -0.0016 - -0.0016 -0.0016 26.7276 + -190.1778 107.2534 -0.0043 + 107.2534 -120.8186 -0.0003 + -0.0043 -0.0003 26.7273 - isotropic = -94.7560 - anisotropy = -260.1933 + isotropic = -94.7563 + anisotropy = -260.1939 Principal Components and Axis System 1 2 3 - -268.2182 -42.7775 26.7276 + -268.2189 -42.7774 26.7273 1 0.8086 0.5884 -0.0000 2 -0.5884 0.8086 -0.0000 @@ -1474,64 +1485,64 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Atom: 2 O Diamagnetic - 412.5451 -0.0285 -0.0000 - -0.0285 385.1383 -0.0000 - -0.0000 -0.0000 387.7193 + 412.5451 -0.0285 0.0000 + -0.0285 385.1382 -0.0000 + 0.0000 -0.0000 387.7192 Paramagnetic - -1152.2943 50.4427 0.0002 - 50.4427 -775.3477 0.0001 - 0.0002 0.0001 -377.9395 + -1152.2867 50.4434 0.0025 + 50.4434 -775.3480 -0.0006 + 0.0025 -0.0006 -377.9406 Total Shielding Tensor - -739.7492 50.4142 0.0002 - 50.4142 -390.2094 0.0001 - 0.0002 0.0001 9.7798 + -739.7416 50.4149 0.0025 + 50.4149 -390.2098 -0.0006 + 0.0025 -0.0006 9.7787 - isotropic = -373.3929 - anisotropy = -560.2234 + isotropic = -373.3909 + anisotropy = -560.2154 Principal Components and Axis System 1 2 3 - -746.8752 -383.0834 9.7798 + -746.8679 -383.0835 9.7787 1 0.9902 0.1400 0.0000 - 2 -0.1400 0.9902 0.0000 - 3 -0.0000 -0.0000 1.0000 + 2 -0.1400 0.9902 -0.0000 + 3 -0.0000 0.0000 1.0000 Atom: 3 H Diamagnetic 28.3937 -7.5931 -0.0000 - -7.5931 31.5842 0.0000 + -7.5931 31.5841 0.0000 -0.0000 0.0000 21.6393 Paramagnetic - -21.1099 12.5716 0.0002 - 12.5716 -12.8581 0.0003 - 0.0002 0.0003 0.1771 + -21.1098 12.5717 0.0005 + 12.5717 -12.8581 0.0011 + 0.0005 0.0011 0.1759 Total Shielding Tensor - 7.2839 4.9785 0.0002 - 4.9785 18.7261 0.0003 - 0.0002 0.0003 21.8165 + 7.2839 4.9785 0.0005 + 4.9785 18.7260 0.0011 + 0.0005 0.0011 21.8152 - isotropic = 15.9421 - anisotropy = 8.8115 + isotropic = 15.9417 + anisotropy = 8.8103 Principal Components and Axis System 1 2 3 - 21.8165 20.5889 5.4210 + 21.8152 20.5889 5.4210 - 1 0.0001 0.3504 0.9366 - 2 0.0003 0.9366 -0.3504 - 3 1.0000 -0.0003 -0.0000 + 1 0.0003 0.3505 0.9366 + 2 0.0009 0.9366 -0.3505 + 3 1.0000 -0.0010 -0.0000 - Task times cpu: 18.4s wall: 18.4s + Task times cpu: 7.6s wall: 7.6s NWChem Input Module @@ -1544,12 +1555,12 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 99, address 0x11f83b778: +heap block 'gridpts', handle 117, address 0x55f5921a4710: type of elements: double precision - number of elements: 33554432 - address of client space: 0x11f83b800 - index for client space: 22098009 - total number of bytes: 268435600 + number of elements: 49399906 + address of client space: 0x55f5921a4780 + index for client space: 9250175 + total number of bytes: 395199368 MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: @@ -1558,10 +1569,10 @@ MA usage statistics: ---- ----- current number of blocks 1 0 maximum number of blocks 23 59 - current total bytes 268435600 0 - maximum total bytes 276334232 22512808 - maximum total K-bytes 276335 22513 - maximum total M-bytes 277 23 + current total bytes 395199368 0 + maximum total bytes 395499640 22512808 + maximum total K-bytes 395500 22513 + maximum total M-bytes 396 23 CITATION @@ -1599,10 +1610,10 @@ MA usage statistics: ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, @@ -1617,4 +1628,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 18.5s wall: 18.5s + Total times cpu: 9.0s wall: 9.0s diff --git a/QA/tests/udft_aoresp/udft_aoresp.nw b/QA/tests/udft_aoresp/udft_aoresp.nw index 19d620ee58..c8b07c060f 100644 --- a/QA/tests/udft_aoresp/udft_aoresp.nw +++ b/QA/tests/udft_aoresp/udft_aoresp.nw @@ -42,7 +42,7 @@ mult 2 grid xfine direct xc b3lyp -convergence energy 1e-8 diis 80 ncyds 80 damp 0 +convergence energy 1e-8 end task dft property diff --git a/QA/tests/udft_aoresp/udft_aoresp.out b/QA/tests/udft_aoresp/udft_aoresp.out index 69bc801c07..4adae27231 100644 --- a/QA/tests/udft_aoresp/udft_aoresp.out +++ b/QA/tests/udft_aoresp/udft_aoresp.out @@ -1,5 +1,5 @@ - argument 1 = /home/edo/park/nwchem.last/QA/tests/udft_aoresp/udft_aoresp.nw - NWChem w/ OpenMP: maximum threads = 4 + argument 1 = /sequim/edo/nwchem-dm3d/QA/tests/udft_aoresp/udft_aoresp.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -9,7 +9,6 @@ echo start udft_aoresp title udft_aoresp -memory total 800 stack 400 heap 50 global 350 mb geometry noautoz units angstrom nocenter symmetry c1 @@ -49,7 +48,7 @@ mult 2 grid xfine direct xc b3lyp -convergence energy 1e-8 diis 80 ncyds 80 damp 0 +convergence energy 1e-8 end task dft property @@ -60,15 +59,15 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2018 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -93,21 +92,21 @@ task dft property Job information --------------- - hostname = lagrange - program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem - date = Mon Mar 18 16:51:31 2019 + hostname = s9.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Wed Jul 19 16:18:33 2023 - compiled = Mon_Mar_18_16:43:08_2019 - source = /home/edo/park/nwchem.last - nwchem branch = Development - nwchem revision = nwchem_on_git-750-g29617e4 - ga revision = 5.7.0 - use scalapack = F - input = /home/edo/park/nwchem.last/QA/tests/udft_aoresp/udft_aoresp.nw + compiled = Wed_Jul_19_22:10:26_2023 + source = /nwchem + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-603-g9eba058b4f + ga revision = 5.8.0 + use scalapack = T + input = /sequim/edo/nwchem-dm3d/QA/tests/udft_aoresp/udft_aoresp.nw prefix = udft_aoresp. data base = ./udft_aoresp.db status = startup - nproc = 2 + nproc = 105 time left = -1s @@ -115,10 +114,10 @@ task dft property Memory information ------------------ - heap = 6553596 doubles = 50.0 Mbytes - stack = 52428801 doubles = 400.0 Mbytes - global = 45875200 doubles = 350.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 123668906 doubles = 943.5 Mbytes + stack = 123668905 doubles = 943.5 Mbytes + global = 70667946 doubles = 539.2 Mbytes (distinct from heap & stack) + total = 318005757 doubles = 2426.2 Mbytes verify = yes hardfail = no @@ -127,7 +126,7 @@ task dft property --------------------- 0 permanent = . - 0 scratch = . + 0 scratch = /big_scratch @@ -208,10 +207,10 @@ task dft property - warning:::::::::::::: from_nwchemrc - NWCHEM_BASIS_LIBRARY set to: + warning:::::::::::::: from_environment + NWCHEM_BASIS_LIBRARY set to: but file does not exist ! - using compiled in library + using .nwchemrc or compiled library Summary of "ao basis" -> "" (cartesian) @@ -349,7 +348,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Charge : 0 Spin multiplicity: 2 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 44 number of shells: 20 @@ -387,12 +386,12 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 80 stored Fock matrices. + using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 80 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -418,67 +417,65 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 HOMO = -0.119913 LUMO = -0.003902 - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 + WARNING: movecs_in_org=atomic not equal to movecs_in=./udft_aoresp.movecs + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 - Grid_pts file = ./udft_aoresp.gridpts.0 + Grid_pts file = /big_scratch/udft_aoresp.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 506625431 + Max. records in memory = 3 Max. recs in file = 9649999 - Grid integrated density: 14.999998893579 + Grid integrated density: 14.999999197615 Requested integration accuracy: 0.10E-19 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 102 - Stack Space remaining (MW): 52.43 52428284 + Heap Space remaining (MW): 74.23 74231450 + Stack Space remaining (MW): 123.67 123668388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -113.8093036600 -1.40D+02 1.15D-02 2.01D-01 2.2 + d= 0,ls=0.0,diis 1 -113.8093036063 -1.40D+02 1.15D-02 2.01D-01 2.1 9.78D-03 1.94D-01 - Grid integrated density: 14.999999079463 + Grid integrated density: 14.999999354460 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 2 -113.5181698566 2.91D-01 8.40D-03 9.65D-01 3.8 + d= 0,ls=0.0,diis 2 -113.5181696802 2.91D-01 8.40D-03 9.65D-01 2.4 7.41D-03 9.44D-01 - Grid integrated density: 14.999998941559 + Grid integrated density: 14.999999198108 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 3 -113.8835125940 -3.65D-01 1.30D-03 1.33D-02 5.3 + d= 0,ls=0.0,diis 3 -113.8835125456 -3.65D-01 1.30D-03 1.33D-02 2.6 1.13D-03 1.40D-02 - Grid integrated density: 14.999998924679 + Grid integrated density: 14.999999201222 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 4 -113.8873479364 -3.84D-03 9.02D-04 1.24D-03 7.1 + d= 0,ls=0.0,diis 4 -113.8873478799 -3.84D-03 9.02D-04 1.24D-03 2.8 3.38D-04 9.20D-04 - Grid integrated density: 14.999999997541 + Grid integrated density: 14.999999995325 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 5 -113.8877968113 -4.49D-04 9.14D-05 2.52D-05 9.1 + d= 0,ls=0.0,diis 5 -113.8877968108 -4.49D-04 9.14D-05 2.52D-05 3.0 8.50D-05 3.48D-05 - Grid integrated density: 14.999999997544 + Grid integrated density: 14.999999995327 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 6 -113.8878127930 -1.60D-05 4.66D-05 1.44D-06 10.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -113.8878127923 -1.60D-05 4.66D-05 1.44D-06 3.5 1.29D-05 7.78D-07 - Grid integrated density: 14.999999997544 + Grid integrated density: 14.999999995327 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 7 -113.8878135174 -7.24D-07 9.01D-06 4.04D-08 12.6 - 4.09D-06 4.45D-08 - Grid integrated density: 14.999999997544 + d= 0,ls=0.0,diis 7 -113.8878135168 -7.24D-07 9.68D-06 4.04D-08 3.7 + 5.33D-06 4.45D-08 + Grid integrated density: 14.999999995327 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 8 -113.8878135587 -4.13D-08 2.46D-06 7.72D-09 14.8 - 1.58D-06 3.04D-09 - Grid integrated density: 14.999999997543 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 9 -113.8878135660 -7.26D-09 9.25D-07 6.93D-10 16.8 - 7.88D-07 2.97D-10 + d= 0,ls=0.0,diis 8 -113.8878135183 -1.52D-09 3.04D-06 1.30D-07 3.9 + 2.50D-06 1.03D-07 - Total DFT energy = -113.887813565957 - One electron energy = -206.862077500535 - Coulomb energy = 80.932497247382 - Exchange-Corr. energy = -14.288009721233 + Total DFT energy = -113.887813518290 + One electron energy = -206.863082171607 + Coulomb energy = 80.933636523150 + Exchange-Corr. energy = -14.288144278261 Nuclear repulsion energy = 26.329776408429 - Numeric. integr. density = 14.999999997543 + Numeric. integr. density = 14.999999995327 - Total iterative time = 16.5s + Total iterative time = 2.1s @@ -486,424 +483,424 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.919241D+01 - MO Center= 1.2D+00, -1.2D-06, 1.6D-13, r^2= 1.5D-02 + MO Center= 1.2D+00, -1.2D-06, -8.0D-14, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.551625 2 O s 21 0.466297 2 O s - Vector 2 Occ=1.000000D+00 E=-1.028216D+01 - MO Center= 1.7D-04, 9.1D-05, 4.3D-13, r^2= 2.8D-02 + Vector 2 Occ=1.000000D+00 E=-1.028219D+01 + MO Center= 1.7D-04, 9.1D-05, 2.3D-12, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.563460 1 C s 2 0.459717 1 C s + 1 0.563461 1 C s 2 0.459717 1 C s - Vector 3 Occ=1.000000D+00 E=-1.113392D+00 - MO Center= 8.5D-01, 7.9D-03, -1.2D-11, r^2= 4.5D-01 + Vector 3 Occ=1.000000D+00 E=-1.113407D+00 + MO Center= 8.5D-01, 7.9D-03, -5.0D-11, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.516872 2 O s 29 0.335158 2 O s - 6 0.249450 1 C s 21 -0.177777 2 O s - 26 -0.114682 2 O px 7 0.113975 1 C px - 20 -0.110607 2 O s 3 0.097174 1 C px - 2 -0.096030 1 C s 22 -0.079447 2 O px + 25 0.516874 2 O s 29 0.335163 2 O s + 6 0.249443 1 C s 21 -0.177778 2 O s + 26 -0.114683 2 O px 7 0.113975 1 C px + 20 -0.110607 2 O s 3 0.097175 1 C px + 2 -0.096028 1 C s 22 -0.079448 2 O px - Vector 4 Occ=1.000000D+00 E=-6.199808D-01 - MO Center= 7.0D-02, 3.2D-01, -9.5D-11, r^2= 1.3D+00 + Vector 4 Occ=1.000000D+00 E=-6.199889D-01 + MO Center= 7.0D-02, 3.2D-01, -8.6D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.408423 1 C s 29 -0.274825 2 O s - 10 0.265932 1 C s 25 -0.249172 2 O s - 40 0.198758 3 H s 39 0.147349 3 H s - 2 -0.141101 1 C s 26 -0.127259 2 O px - 22 -0.091464 2 O px 8 0.090679 1 C py + 6 0.408402 1 C s 29 -0.274821 2 O s + 10 0.265911 1 C s 25 -0.249164 2 O s + 40 0.198786 3 H s 39 0.147364 3 H s + 2 -0.141095 1 C s 26 -0.127256 2 O px + 22 -0.091461 2 O px 8 0.090691 1 C py - Vector 5 Occ=1.000000D+00 E=-5.055117D-01 - MO Center= 8.6D-01, 1.7D-01, 1.2D-10, r^2= 1.1D+00 + Vector 5 Occ=1.000000D+00 E=-5.055239D-01 + MO Center= 8.6D-01, 1.7D-01, -6.6D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.285285 2 O px 29 0.258054 2 O s - 22 0.205472 2 O px 30 0.205706 2 O px - 25 0.186070 2 O s 27 0.176493 2 O py - 7 -0.162992 1 C px 8 0.160227 1 C py - 40 0.136569 3 H s 31 0.131828 2 O py + 26 0.285291 2 O px 29 0.258060 2 O s + 22 0.205476 2 O px 30 0.205709 2 O px + 25 0.186072 2 O s 27 0.176495 2 O py + 7 -0.162989 1 C px 8 0.160211 1 C py + 40 0.136577 3 H s 31 0.131833 2 O py - Vector 6 Occ=1.000000D+00 E=-4.427627D-01 - MO Center= 6.5D-01, -1.4D-01, -2.7D-09, r^2= 1.1D+00 + Vector 6 Occ=1.000000D+00 E=-4.427645D-01 + MO Center= 6.5D-01, -1.4D-01, -1.9D-08, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.305011 2 O py 31 0.244873 2 O py - 23 0.209932 2 O py 7 0.191219 1 C px - 10 -0.190539 1 C s 26 -0.175048 2 O px - 8 0.159492 1 C py 30 -0.136894 2 O px - 3 0.136138 1 C px 22 -0.126704 2 O px + 27 0.305023 2 O py 31 0.244888 2 O py + 23 0.209939 2 O py 7 0.191208 1 C px + 10 -0.190531 1 C s 26 -0.175039 2 O px + 8 0.159478 1 C py 30 -0.136891 2 O px + 3 0.136132 1 C px 22 -0.126698 2 O px - Vector 7 Occ=1.000000D+00 E=-4.376453D-01 - MO Center= 8.2D-01, 2.8D-03, 2.6D-09, r^2= 8.9D-01 + Vector 7 Occ=1.000000D+00 E=-4.376623D-01 + MO Center= 8.2D-01, 2.8D-03, 1.8D-08, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.366059 2 O pz 32 0.301621 2 O pz - 24 0.250424 2 O pz 9 0.232722 1 C pz - 13 0.161398 1 C pz 5 0.155370 1 C pz - 16 0.074825 1 C dxz 35 -0.042949 2 O dxz + 28 0.366085 2 O pz 32 0.301643 2 O pz + 24 0.250441 2 O pz 9 0.232687 1 C pz + 13 0.161368 1 C pz 5 0.155350 1 C pz + 16 0.074828 1 C dxz 35 -0.042949 2 O dxz - Vector 8 Occ=1.000000D+00 E=-2.239645D-01 - MO Center= 1.5D-01, -1.0D-02, -5.5D-10, r^2= 1.6D+00 + Vector 8 Occ=1.000000D+00 E=-2.239651D-01 + MO Center= 1.5D-01, -1.0D-02, -4.9D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.506714 1 C s 31 0.337576 2 O py - 27 0.282313 2 O py 40 -0.279581 3 H s - 8 -0.263780 1 C py 12 -0.230901 1 C py - 41 -0.214335 3 H s 23 0.201360 2 O py - 6 0.192699 1 C s 4 -0.172062 1 C py + 10 0.506777 1 C s 31 0.337558 2 O py + 27 0.282296 2 O py 40 -0.279601 3 H s + 8 -0.263764 1 C py 12 -0.230894 1 C py + 41 -0.214355 3 H s 23 0.201347 2 O py + 6 0.192719 1 C s 4 -0.172057 1 C py - Vector 9 Occ=0.000000D+00 E=-5.382306D-02 - MO Center= 2.6D-01, 1.4D-02, 7.3D-10, r^2= 1.5D+00 + Vector 9 Occ=0.000000D+00 E=-5.382522D-02 + MO Center= 2.6D-01, 1.4D-02, 7.6D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.582866 1 C pz 32 -0.440093 2 O pz - 9 0.365631 1 C pz 28 -0.272702 2 O pz - 5 0.236820 1 C pz 24 -0.201527 2 O pz - 16 -0.048234 1 C dxz 44 0.030867 3 H pz + 13 0.582888 1 C pz 32 -0.440063 2 O pz + 9 0.365637 1 C pz 28 -0.272680 2 O pz + 5 0.236829 1 C pz 24 -0.201511 2 O pz + 16 -0.048221 1 C dxz 44 0.030870 3 H pz - Vector 10 Occ=0.000000D+00 E= 6.033434D-02 - MO Center= -8.4D-01, 1.2D+00, 3.3D-11, r^2= 2.7D+00 + Vector 10 Occ=0.000000D+00 E= 6.033004D-02 + MO Center= -8.4D-01, 1.2D+00, 5.5D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.925915 3 H s 10 -1.230421 1 C s - 12 -0.671272 1 C py 11 0.311770 1 C px - 31 0.190089 2 O py 8 -0.173082 1 C py - 6 -0.164661 1 C s 4 -0.141910 1 C py - 3 0.070786 1 C px 2 0.069873 1 C s + 41 1.925897 3 H s 10 -1.230421 1 C s + 12 -0.671277 1 C py 11 0.311772 1 C px + 31 0.190098 2 O py 8 -0.173098 1 C py + 6 -0.164660 1 C s 4 -0.141918 1 C py + 3 0.070785 1 C px 2 0.069872 1 C s - Vector 11 Occ=0.000000D+00 E= 1.914452D-01 - MO Center= 2.1D-01, 1.3D-01, 1.3D-10, r^2= 2.9D+00 + Vector 11 Occ=0.000000D+00 E= 1.914409D-01 + MO Center= 2.1D-01, 1.3D-01, -6.1D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.896618 2 O s 10 1.747799 1 C s - 11 1.681733 1 C px 30 0.678038 2 O px - 25 -0.192498 2 O s 40 -0.186066 3 H s - 41 0.179041 3 H s 7 0.106172 1 C px + 29 -1.896592 2 O s 10 1.747808 1 C s + 11 1.681702 1 C px 30 0.678033 2 O px + 25 -0.192503 2 O s 40 -0.186123 3 H s + 41 0.179065 3 H s 7 0.106169 1 C px 21 0.085522 2 O s 26 0.079914 2 O px - Vector 12 Occ=0.000000D+00 E= 3.423245D-01 - MO Center= -4.8D-01, 4.4D-01, -3.2D-10, r^2= 2.2D+00 + Vector 12 Occ=0.000000D+00 E= 3.423125D-01 + MO Center= -4.8D-01, 4.4D-01, -4.0D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.690276 3 H s 11 0.766397 1 C px - 12 -0.753415 1 C py 10 -0.715816 1 C s - 41 -0.490238 3 H s 8 -0.389062 1 C py - 31 0.258073 2 O py 29 -0.252798 2 O s - 4 -0.147876 1 C py 27 0.145109 2 O py + 40 1.690271 3 H s 11 0.766424 1 C px + 12 -0.753475 1 C py 10 -0.715585 1 C s + 41 -0.490312 3 H s 8 -0.389023 1 C py + 31 0.258085 2 O py 29 -0.252891 2 O s + 4 -0.147869 1 C py 27 0.145116 2 O py - Vector 13 Occ=0.000000D+00 E= 3.800603D-01 - MO Center= -1.0D-01, -7.1D-01, -3.4D-09, r^2= 2.1D+00 + Vector 13 Occ=0.000000D+00 E= 3.800652D-01 + MO Center= -1.0D-01, -7.1D-01, -7.5D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.320514 1 C py 8 -0.660516 1 C py - 10 -0.538150 1 C s 6 0.508651 1 C s - 40 -0.387915 3 H s 7 -0.251848 1 C px - 4 -0.184551 1 C py 31 -0.147238 2 O py - 29 0.143809 2 O s 19 0.095388 1 C dzz + 12 1.320478 1 C py 8 -0.660560 1 C py + 10 -0.538137 1 C s 6 0.508630 1 C s + 40 -0.387776 3 H s 7 -0.251845 1 C px + 4 -0.184567 1 C py 31 -0.147209 2 O py + 29 0.143796 2 O s 19 0.095384 1 C dzz - Vector 14 Occ=0.000000D+00 E= 3.849387D-01 - MO Center= -4.3D-02, -1.3D-03, 3.3D-09, r^2= 2.4D+00 + Vector 14 Occ=0.000000D+00 E= 3.849419D-01 + MO Center= -4.3D-02, -1.3D-03, 7.7D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.205417 1 C pz 9 -0.862506 1 C pz - 5 -0.244622 1 C pz 32 -0.066493 2 O pz - 16 -0.056296 1 C dxz 35 0.038628 2 O dxz - 28 -0.028916 2 O pz + 13 1.205404 1 C pz 9 -0.862512 1 C pz + 5 -0.244626 1 C pz 32 -0.066480 2 O pz + 16 -0.056302 1 C dxz 35 0.038630 2 O dxz + 28 -0.028920 2 O pz - Vector 15 Occ=0.000000D+00 E= 5.477421D-01 - MO Center= -5.0D-01, 7.3D-01, 2.2D-10, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 5.477374D-01 + MO Center= -5.0D-01, 7.3D-01, 5.8D-10, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.196642 1 C s 41 -1.972725 3 H s - 12 1.350392 1 C py 6 -1.281756 1 C s - 11 -0.785100 1 C px 8 -0.424501 1 C py - 7 0.310281 1 C px 19 -0.223588 1 C dzz - 29 -0.222745 2 O s 17 -0.207488 1 C dyy + 10 3.196662 1 C s 41 -1.972697 3 H s + 12 1.350370 1 C py 6 -1.281812 1 C s + 11 -0.785094 1 C px 8 -0.424469 1 C py + 7 0.310231 1 C px 19 -0.223596 1 C dzz + 29 -0.222715 2 O s 17 -0.207503 1 C dyy - Vector 16 Occ=0.000000D+00 E= 6.101246D-01 - MO Center= 7.4D-01, -2.5D-02, -3.7D-11, r^2= 1.5D+00 + Vector 16 Occ=0.000000D+00 E= 6.101177D-01 + MO Center= 7.4D-01, -2.5D-02, -4.2D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.077294 2 O px 7 1.007887 1 C px - 6 0.837638 1 C s 11 -0.648512 1 C px - 29 -0.345648 2 O s 3 0.297812 1 C px - 41 -0.274404 3 H s 25 -0.238539 2 O s - 10 0.187384 1 C s 12 0.173052 1 C py + 30 1.077335 2 O px 7 1.007904 1 C px + 6 0.837582 1 C s 11 -0.648534 1 C px + 29 -0.345687 2 O s 3 0.297816 1 C px + 41 -0.274500 3 H s 25 -0.238538 2 O s + 10 0.187564 1 C s 12 0.173124 1 C py - Vector 17 Occ=0.000000D+00 E= 7.167241D-01 - MO Center= 1.4D+00, 2.4D-02, 6.2D-10, r^2= 1.5D+00 + Vector 17 Occ=0.000000D+00 E= 7.167188D-01 + MO Center= 1.4D+00, 2.4D-02, -6.6D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.471105 2 O px 10 0.747250 1 C s - 29 -0.683688 2 O s 26 -0.643441 2 O px - 11 0.440719 1 C px 14 0.328560 1 C dxx - 22 -0.262981 2 O px 6 0.243313 1 C s - 25 -0.138788 2 O s 3 -0.117341 1 C px + 30 1.471078 2 O px 10 0.747216 1 C s + 29 -0.683673 2 O s 26 -0.643446 2 O px + 11 0.440737 1 C px 14 0.328554 1 C dxx + 22 -0.262983 2 O px 6 0.243303 1 C s + 25 -0.138782 2 O s 3 -0.117350 1 C px - Vector 18 Occ=0.000000D+00 E= 8.078057D-01 - MO Center= 1.2D+00, 1.5D-02, -1.3D-09, r^2= 1.7D+00 + Vector 18 Occ=0.000000D+00 E= 8.077915D-01 + MO Center= 1.2D+00, 1.5D-02, 9.4D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.391430 2 O pz 28 -0.793360 2 O pz - 13 -0.532946 1 C pz 24 -0.253800 2 O pz - 16 -0.108275 1 C dxz 44 -0.078972 3 H pz - 5 0.065236 1 C pz 18 -0.038288 1 C dyz + 32 1.391434 2 O pz 28 -0.793353 2 O pz + 13 -0.532954 1 C pz 24 -0.253798 2 O pz + 16 -0.108272 1 C dxz 44 -0.078975 3 H pz + 5 0.065237 1 C pz 18 -0.038286 1 C dyz 35 0.036844 2 O dxz - Vector 19 Occ=0.000000D+00 E= 8.330945D-01 - MO Center= 1.1D+00, -4.3D-02, 6.6D-11, r^2= 1.9D+00 + Vector 19 Occ=0.000000D+00 E= 8.330870D-01 + MO Center= 1.1D+00, -4.3D-02, 3.0D-11, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.540763 2 O py 12 -1.072375 1 C py - 10 -0.806740 1 C s 27 -0.757790 2 O py - 41 0.452459 3 H s 40 0.351288 3 H s - 11 0.250149 1 C px 23 -0.231537 2 O py - 6 0.184530 1 C s 15 -0.175640 1 C dxy + 31 1.540766 2 O py 12 -1.072393 1 C py + 10 -0.806814 1 C s 27 -0.757790 2 O py + 41 0.452472 3 H s 40 0.351293 3 H s + 11 0.250121 1 C px 23 -0.231536 2 O py + 6 0.184522 1 C s 15 -0.175644 1 C dxy - Vector 20 Occ=0.000000D+00 E= 1.074307D+00 - MO Center= -2.2D-01, 3.4D-01, -8.7D-11, r^2= 1.1D+00 + Vector 20 Occ=0.000000D+00 E= 1.074299D+00 + MO Center= -2.2D-01, 3.4D-01, -6.1D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.106479 1 C dyz 44 0.560675 3 H pz - 16 -0.322523 1 C dxz 13 -0.288619 1 C pz - 32 0.285566 2 O pz 37 0.075243 2 O dyz - 35 0.052655 2 O dxz 28 -0.046643 2 O pz - 9 -0.028717 1 C pz 5 -0.025152 1 C pz + 18 1.106445 1 C dyz 44 0.560696 3 H pz + 16 -0.322527 1 C dxz 13 -0.288631 1 C pz + 32 0.285575 2 O pz 37 0.075242 2 O dyz + 35 0.052657 2 O dxz 28 -0.046645 2 O pz + 9 -0.028718 1 C pz 5 -0.025156 1 C pz - Vector 21 Occ=0.000000D+00 E= 1.154614D+00 - MO Center= 3.1D-01, 2.9D-01, 3.8D-10, r^2= 1.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.154604D+00 + MO Center= 3.1D-01, 2.9D-01, 4.2D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.117021 2 O s 10 -1.805384 1 C s - 30 -1.185948 2 O px 25 -1.111568 2 O s - 11 -0.756653 1 C px 15 -0.553531 1 C dxy - 7 -0.394300 1 C px 42 -0.368355 3 H px - 19 0.296043 1 C dzz 14 -0.278433 1 C dxx + 29 3.117110 2 O s 10 -1.805412 1 C s + 30 -1.185983 2 O px 25 -1.111602 2 O s + 11 -0.756685 1 C px 15 -0.553484 1 C dxy + 7 -0.394309 1 C px 42 -0.368363 3 H px + 19 0.296019 1 C dzz 14 -0.278441 1 C dxx - Vector 22 Occ=0.000000D+00 E= 1.212202D+00 - MO Center= 3.6D-01, 1.3D-02, 1.9D-10, r^2= 1.8D+00 + Vector 22 Occ=0.000000D+00 E= 1.212196D+00 + MO Center= 3.6D-01, 1.3D-02, -9.9D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.419470 2 O s 10 -1.559925 1 C s - 11 -1.295764 1 C px 25 -1.021315 2 O s - 30 -1.020144 2 O px 15 0.620328 1 C dxy - 17 0.495733 1 C dyy 7 -0.453265 1 C px - 19 -0.386666 1 C dzz 6 -0.334987 1 C s + 29 3.419393 2 O s 10 -1.559895 1 C s + 11 -1.295752 1 C px 25 -1.021281 2 O s + 30 -1.020105 2 O px 15 0.620350 1 C dxy + 17 0.495729 1 C dyy 7 -0.453254 1 C px + 19 -0.386658 1 C dzz 6 -0.334981 1 C s - Vector 23 Occ=0.000000D+00 E= 1.346377D+00 - MO Center= 1.1D-01, 2.7D-02, -3.9D-11, r^2= 1.0D+00 + Vector 23 Occ=0.000000D+00 E= 1.346378D+00 + MO Center= 1.1D-01, 2.7D-02, -2.9D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.559861 1 C dxz 18 0.757546 1 C dyz - 32 -0.348069 2 O pz 13 0.288728 1 C pz - 35 -0.212752 2 O dxz 44 -0.163374 3 H pz - 28 -0.117998 2 O pz 37 0.071095 2 O dyz - 24 -0.067905 2 O pz 9 -0.025410 1 C pz + 16 1.559848 1 C dxz 18 0.757570 1 C dyz + 32 -0.348065 2 O pz 13 0.288727 1 C pz + 35 -0.212756 2 O dxz 44 -0.163373 3 H pz + 28 -0.117995 2 O pz 37 0.071099 2 O dyz + 24 -0.067904 2 O pz 9 -0.025412 1 C pz - Vector 24 Occ=0.000000D+00 E= 1.439807D+00 - MO Center= -1.5D-01, 3.3D-01, 8.1D-11, r^2= 1.4D+00 + Vector 24 Occ=0.000000D+00 E= 1.439799D+00 + MO Center= -1.5D-01, 3.3D-01, 5.4D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.407263 3 H s 15 1.195767 1 C dxy - 10 -0.814449 1 C s 12 -0.586783 1 C py - 19 0.554953 1 C dzz 17 -0.476724 1 C dyy - 29 0.367441 2 O s 39 -0.344696 3 H s - 11 0.231971 1 C px 41 -0.223635 3 H s + 40 1.407263 3 H s 15 1.195757 1 C dxy + 10 -0.814382 1 C s 12 -0.586774 1 C py + 19 0.554932 1 C dzz 17 -0.476721 1 C dyy + 29 0.367344 2 O s 39 -0.344711 3 H s + 11 0.232010 1 C px 41 -0.223648 3 H s - Vector 25 Occ=0.000000D+00 E= 1.584463D+00 - MO Center= -1.4D-01, 3.7D-01, 3.5D-11, r^2= 1.4D+00 + Vector 25 Occ=0.000000D+00 E= 1.584452D+00 + MO Center= -1.4D-01, 3.7D-01, 2.2D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.439821 2 O s 10 -1.090497 1 C s - 11 -0.829168 1 C px 15 -0.709408 1 C dxy - 19 0.710622 1 C dzz 42 0.603260 3 H px - 14 -0.461079 1 C dxx 43 0.422562 3 H py - 26 -0.356429 2 O px 12 -0.260830 1 C py + 29 1.439855 2 O s 10 -1.090536 1 C s + 11 -0.829164 1 C px 15 -0.709402 1 C dxy + 19 0.710644 1 C dzz 42 0.603255 3 H px + 14 -0.461065 1 C dxx 43 0.422563 3 H py + 26 -0.356418 2 O px 12 -0.260853 1 C py - Vector 26 Occ=0.000000D+00 E= 1.753398D+00 - MO Center= -2.7D-01, 4.7D-01, 8.8D-12, r^2= 1.2D+00 + Vector 26 Occ=0.000000D+00 E= 1.753387D+00 + MO Center= -2.7D-01, 4.7D-01, 8.2D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.200281 1 C dyz 44 -0.951453 3 H pz - 16 -0.822163 1 C dxz 13 0.238874 1 C pz - 37 0.198305 2 O dyz 35 0.138762 2 O dxz - 5 0.123987 1 C pz 28 0.112598 2 O pz - 32 -0.070818 2 O pz 24 0.053998 2 O pz + 18 1.200297 1 C dyz 44 -0.951441 3 H pz + 16 -0.822178 1 C dxz 13 0.238869 1 C pz + 37 0.198310 2 O dyz 35 0.138768 2 O dxz + 5 0.123984 1 C pz 28 0.112598 2 O pz + 32 -0.070814 2 O pz 24 0.053998 2 O pz - Vector 27 Occ=0.000000D+00 E= 2.031429D+00 - MO Center= -9.0D-02, 1.4D-01, 5.9D-12, r^2= 1.2D+00 + Vector 27 Occ=0.000000D+00 E= 2.031424D+00 + MO Center= -9.0D-02, 1.4D-01, 4.3D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.963769 1 C dxx 17 -0.918477 1 C dyy - 25 -0.634870 2 O s 19 -0.541577 1 C dzz - 42 0.537220 3 H px 26 0.534249 2 O px - 30 -0.444684 2 O px 29 0.428139 2 O s - 43 0.402174 3 H py 15 -0.328219 1 C dxy + 14 0.963762 1 C dxx 17 -0.918484 1 C dyy + 25 -0.634866 2 O s 19 -0.541592 1 C dzz + 42 0.537214 3 H px 26 0.534247 2 O px + 30 -0.444686 2 O px 29 0.428129 2 O s + 43 0.402159 3 H py 15 -0.328214 1 C dxy - Vector 28 Occ=0.000000D+00 E= 2.175031D+00 - MO Center= -3.5D-01, 6.6D-01, -4.2D-12, r^2= 1.3D+00 + Vector 28 Occ=0.000000D+00 E= 2.175005D+00 + MO Center= -3.5D-01, 6.6D-01, 1.5D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.663796 3 H s 39 -1.264047 3 H s - 41 -0.897750 3 H s 8 -0.613623 1 C py - 10 0.585432 1 C s 4 0.512403 1 C py - 7 0.471080 1 C px 15 -0.395844 1 C dxy - 34 0.320321 2 O dxy 19 -0.278073 1 C dzz + 40 1.663846 3 H s 39 -1.264059 3 H s + 41 -0.897753 3 H s 8 -0.613623 1 C py + 10 0.585415 1 C s 4 0.512383 1 C py + 7 0.471089 1 C px 15 -0.395837 1 C dxy + 34 0.320317 2 O dxy 19 -0.278066 1 C dzz - Vector 29 Occ=0.000000D+00 E= 2.392704D+00 - MO Center= -4.2D-01, 6.9D-01, 8.3D-11, r^2= 1.2D+00 + Vector 29 Occ=0.000000D+00 E= 2.392683D+00 + MO Center= -4.2D-01, 6.9D-01, 2.8D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 2.640691 3 H s 43 -1.362164 3 H py - 10 -1.113688 1 C s 15 1.091202 1 C dxy - 42 0.924931 3 H px 12 -0.853127 1 C py - 6 -0.644527 1 C s 7 0.644976 1 C px - 39 -0.630196 3 H s 17 -0.585560 1 C dyy + 40 2.640665 3 H s 43 -1.362164 3 H py + 10 -1.113720 1 C s 15 1.091218 1 C dxy + 42 0.924930 3 H px 12 -0.853135 1 C py + 6 -0.644544 1 C s 7 0.644962 1 C px + 39 -0.630165 3 H s 17 -0.585553 1 C dyy - Vector 30 Occ=0.000000D+00 E= 2.532029D+00 - MO Center= 3.6D-03, 2.6D-02, -4.1D-10, r^2= 8.2D-01 + Vector 30 Occ=0.000000D+00 E= 2.532025D+00 + MO Center= 3.6D-03, 2.6D-02, -1.0D-08, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.389895 1 C pz 5 1.265401 1 C pz - 13 0.565221 1 C pz 35 0.310426 2 O dxz - 16 0.276722 1 C dxz 44 0.171643 3 H pz - 37 -0.116699 2 O dyz 18 -0.109144 1 C dyz - 32 -0.097816 2 O pz 28 0.051560 2 O pz + 9 -1.389893 1 C pz 5 1.265400 1 C pz + 13 0.565222 1 C pz 35 0.310430 2 O dxz + 16 0.276730 1 C dxz 44 0.171641 3 H pz + 37 -0.116702 2 O dyz 18 -0.109139 1 C dyz + 32 -0.097818 2 O pz 28 0.051559 2 O pz - Vector 31 Occ=0.000000D+00 E= 2.576325D+00 - MO Center= -2.0D-01, -2.4D-01, 3.3D-10, r^2= 8.6D-01 + Vector 31 Occ=0.000000D+00 E= 2.576328D+00 + MO Center= -2.0D-01, -2.4D-01, 9.5D-09, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.312736 1 C s 10 1.177585 1 C s - 8 1.096272 1 C py 19 -0.905791 1 C dzz - 4 -0.809252 1 C py 14 -0.739618 1 C dxx - 17 -0.621882 1 C dyy 3 -0.561247 1 C px - 7 0.544538 1 C px 15 -0.466649 1 C dxy + 6 1.312705 1 C s 10 1.177550 1 C s + 8 1.096290 1 C py 19 -0.905765 1 C dzz + 4 -0.809270 1 C py 14 -0.739583 1 C dxx + 17 -0.621869 1 C dyy 3 -0.561245 1 C px + 7 0.544544 1 C px 15 -0.466658 1 C dxy - Vector 32 Occ=0.000000D+00 E= 2.791851D+00 - MO Center= 9.5D-01, 3.6D-02, -4.2D-12, r^2= 7.6D-01 + Vector 32 Occ=0.000000D+00 E= 2.791834D+00 + MO Center= 9.5D-01, 3.6D-02, 2.4D-10, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.807398 2 O dyy 38 -0.795131 2 O dzz - 10 -0.706506 1 C s 19 0.589879 1 C dzz - 6 -0.574977 1 C s 14 0.512127 1 C dxx - 12 -0.327502 1 C py 8 0.287199 1 C py - 41 0.273454 3 H s 17 0.252701 1 C dyy + 36 0.807395 2 O dyy 38 -0.795130 2 O dzz + 10 -0.706535 1 C s 19 0.589902 1 C dzz + 6 -0.575006 1 C s 14 0.512137 1 C dxx + 12 -0.327500 1 C py 8 0.287168 1 C py + 41 0.273461 3 H s 17 0.252704 1 C dyy - Vector 33 Occ=0.000000D+00 E= 2.807045D+00 - MO Center= 1.1D+00, 1.2D-02, -7.3D-12, r^2= 4.8D-01 + Vector 33 Occ=0.000000D+00 E= 2.807028D+00 + MO Center= 1.1D+00, 1.2D-02, -7.3D-11, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.722833 2 O dyz 18 -0.416959 1 C dyz - 44 0.142140 3 H pz 9 -0.102124 1 C pz - 5 0.077674 1 C pz 16 0.070702 1 C dxz + 37 1.722832 2 O dyz 18 -0.416964 1 C dyz + 44 0.142141 3 H pz 9 -0.102126 1 C pz + 5 0.077677 1 C pz 16 0.070704 1 C dxz - Vector 34 Occ=0.000000D+00 E= 3.081961D+00 - MO Center= 3.7D-01, 1.1D-01, -1.3D-12, r^2= 8.3D-01 + Vector 34 Occ=0.000000D+00 E= 3.081948D+00 + MO Center= 3.7D-01, 1.1D-01, -3.3D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.110006 1 C dxx 7 1.501179 1 C px - 6 -1.213302 1 C s 17 1.201823 1 C dyy - 29 -1.195475 2 O s 3 -0.807059 1 C px - 8 0.782598 1 C py 19 0.768974 1 C dzz - 26 0.743637 2 O px 30 0.679151 2 O px + 14 2.110015 1 C dxx 7 1.501166 1 C px + 6 -1.213315 1 C s 17 1.201828 1 C dyy + 29 -1.195470 2 O s 3 -0.807050 1 C px + 8 0.782596 1 C py 19 0.768979 1 C dzz + 26 0.743636 2 O px 30 0.679147 2 O px - Vector 35 Occ=0.000000D+00 E= 3.292211D+00 - MO Center= 1.0D+00, -1.9D-03, 1.0D-11, r^2= 6.9D-01 + Vector 35 Occ=0.000000D+00 E= 3.292200D+00 + MO Center= 1.0D+00, -1.9D-03, 2.6D-10, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.859982 2 O dxz 16 0.984595 1 C dxz - 9 0.600040 1 C pz 32 -0.336027 2 O pz - 5 -0.318869 1 C pz 24 -0.064834 2 O pz - 13 -0.037922 1 C pz 44 0.035038 3 H pz - 18 -0.028058 1 C dyz + 35 1.859980 2 O dxz 16 0.984600 1 C dxz + 9 0.600044 1 C pz 32 -0.336028 2 O pz + 5 -0.318873 1 C pz 24 -0.064835 2 O pz + 13 -0.037923 1 C pz 44 0.035039 3 H pz + 18 -0.028060 1 C dyz - Vector 36 Occ=0.000000D+00 E= 3.338049D+00 - MO Center= 7.8D-01, 9.1D-02, -1.6D-11, r^2= 1.0D+00 + Vector 36 Occ=0.000000D+00 E= 3.338038D+00 + MO Center= 7.8D-01, 9.1D-02, -4.1D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.548298 2 O dxy 8 1.359566 1 C py - 40 -0.840382 3 H s 7 -0.729715 1 C px - 17 0.634620 1 C dyy 4 -0.593782 1 C py - 42 -0.530670 3 H px 43 0.421771 3 H py - 3 0.391966 1 C px 29 -0.363451 2 O s + 34 1.548281 2 O dxy 8 1.359579 1 C py + 40 -0.840394 3 H s 7 -0.729751 1 C px + 17 0.634626 1 C dyy 4 -0.593787 1 C py + 42 -0.530674 3 H px 43 0.421784 3 H py + 3 0.391987 1 C px 29 -0.363448 2 O s - Vector 37 Occ=0.000000D+00 E= 3.459029D+00 - MO Center= 4.8D-01, 1.8D-01, -1.2D-12, r^2= 1.3D+00 + Vector 37 Occ=0.000000D+00 E= 3.459017D+00 + MO Center= 4.8D-01, 1.8D-01, 1.2D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.630769 1 C dxy 8 -1.020600 1 C py - 34 0.981783 2 O dxy 40 0.934115 3 H s - 43 -0.925190 3 H py 17 -0.909897 1 C dyy - 7 0.826493 1 C px 29 0.821576 2 O s - 14 -0.619100 1 C dxx 3 -0.600599 1 C px + 15 1.630787 1 C dxy 8 -1.020589 1 C py + 34 0.981811 2 O dxy 40 0.934119 3 H s + 43 -0.925190 3 H py 17 -0.909900 1 C dyy + 7 0.826492 1 C px 29 0.821563 2 O s + 14 -0.619110 1 C dxx 3 -0.600596 1 C px - Vector 38 Occ=0.000000D+00 E= 3.690285D+00 - MO Center= 8.3D-01, 1.2D-01, 2.8D-12, r^2= 1.2D+00 + Vector 38 Occ=0.000000D+00 E= 3.690276D+00 + MO Center= 8.3D-01, 1.2D-01, -7.6D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.433588 1 C px 29 -2.227108 2 O s - 30 1.345118 2 O px 10 1.172772 1 C s - 33 -1.069212 2 O dxx 15 0.927651 1 C dxy - 14 0.922110 1 C dxx 8 -0.912187 1 C py - 17 -0.736223 1 C dyy 40 0.729042 3 H s + 7 2.433586 1 C px 29 -2.227119 2 O s + 30 1.345123 2 O px 10 1.172776 1 C s + 33 -1.069216 2 O dxx 15 0.927641 1 C dxy + 14 0.922117 1 C dxx 8 -0.912175 1 C py + 17 -0.736217 1 C dyy 40 0.729039 3 H s - Vector 39 Occ=0.000000D+00 E= 4.785630D+00 - MO Center= 1.2D+00, -2.5D-03, 2.5D-11, r^2= 4.7D-01 + Vector 39 Occ=0.000000D+00 E= 4.785614D+00 + MO Center= 1.2D+00, -2.5D-03, -4.9D-10, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.462936 2 O pz 24 -1.265869 2 O pz - 32 -0.611933 2 O pz 16 -0.256970 1 C dxz - 13 0.208886 1 C pz 9 -0.160871 1 C pz + 28 1.462937 2 O pz 24 -1.265869 2 O pz + 32 -0.611934 2 O pz 16 -0.256971 1 C dxz + 13 0.208887 1 C pz 9 -0.160872 1 C pz 35 -0.127258 2 O dxz 5 0.072397 1 C pz 44 -0.044142 3 H pz 18 0.030030 1 C dyz - Vector 40 Occ=0.000000D+00 E= 4.832787D+00 - MO Center= 1.1D+00, -9.1D-04, 5.1D-12, r^2= 5.0D-01 + Vector 40 Occ=0.000000D+00 E= 4.832780D+00 + MO Center= 1.1D+00, -9.1D-04, 2.0D-10, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.499029 2 O py 23 -1.263473 2 O py - 31 -0.675211 2 O py 15 -0.474437 1 C dxy - 12 0.389759 1 C py 40 -0.336050 3 H s - 10 0.278248 1 C s 34 -0.182280 2 O dxy - 43 0.150128 3 H py 11 -0.125604 1 C px + 27 1.499028 2 O py 23 -1.263473 2 O py + 31 -0.675212 2 O py 15 -0.474439 1 C dxy + 12 0.389760 1 C py 40 -0.336053 3 H s + 10 0.278258 1 C s 34 -0.182279 2 O dxy + 43 0.150129 3 H py 11 -0.125598 1 C px - Vector 41 Occ=0.000000D+00 E= 5.350183D+00 - MO Center= 1.3D+00, -2.0D-03, -4.5D-11, r^2= 5.5D-01 + Vector 41 Occ=0.000000D+00 E= 5.350178D+00 + MO Center= 1.3D+00, -2.0D-03, 3.6D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.020233 2 O s 26 -1.816911 2 O px - 7 -1.275637 1 C px 25 1.221433 2 O s - 22 1.111763 2 O px 14 -0.907482 1 C dxx + 29 2.020232 2 O s 26 -1.816910 2 O px + 7 -1.275635 1 C px 25 1.221435 2 O s + 22 1.111763 2 O px 14 -0.907481 1 C dxx 36 -0.867097 2 O dyy 38 -0.854448 2 O dzz - 10 -0.774040 1 C s 11 -0.425367 1 C px + 10 -0.774037 1 C s 11 -0.425368 1 C px - Vector 42 Occ=0.000000D+00 E= 6.371494D+00 - MO Center= 8.7D-01, 6.0D-03, 1.4D-11, r^2= 5.0D-01 + Vector 42 Occ=0.000000D+00 E= 6.371484D+00 + MO Center= 8.7D-01, 6.0D-03, -1.1D-11, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.110251 2 O s 33 -1.907571 2 O dxx - 26 1.405140 2 O px 38 -1.325664 2 O dzz - 36 -1.299810 2 O dyy 7 1.212495 1 C px - 14 0.960658 1 C dxx 29 0.749373 2 O s - 22 -0.625428 2 O px 21 -0.615384 2 O s + 25 2.110249 2 O s 33 -1.907571 2 O dxx + 26 1.405142 2 O px 38 -1.325664 2 O dzz + 36 -1.299809 2 O dyy 7 1.212497 1 C px + 14 0.960661 1 C dxx 29 0.749372 2 O s + 22 -0.625429 2 O px 21 -0.615384 2 O s - Vector 43 Occ=0.000000D+00 E= 2.624144D+01 - MO Center= -1.0D-03, 4.4D-04, -7.0D-14, r^2= 1.4D-01 + Vector 43 Occ=0.000000D+00 E= 2.624142D+01 + MO Center= -1.0D-03, 4.4D-04, 5.4D-13, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.554496 1 C s 1 -2.108373 1 C s - 6 -1.126639 1 C s 17 0.643012 1 C dyy - 14 0.625597 1 C dxx 19 0.575453 1 C dzz + 6 -1.126639 1 C s 17 0.643013 1 C dyy + 14 0.625598 1 C dxx 19 0.575453 1 C dzz 10 -0.385005 1 C s 41 0.186427 3 H s - 40 -0.135766 3 H s 8 0.122526 1 C py + 40 -0.135767 3 H s 8 0.122526 1 C py Vector 44 Occ=0.000000D+00 E= 5.521838D+01 - MO Center= 1.2D+00, 5.1D-05, -7.4D-14, r^2= 6.6D-02 + MO Center= 1.2D+00, 5.1D-05, 1.5D-13, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.713918 2 O s 20 -2.321485 2 O s @@ -916,426 +913,426 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.918335D+01 - MO Center= 1.2D+00, 3.2D-06, 1.9D-13, r^2= 1.5D-02 + Vector 1 Occ=1.000000D+00 E=-1.918334D+01 + MO Center= 1.2D+00, 3.3D-06, 4.4D-14, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.551847 2 O s 21 0.466404 2 O s - Vector 2 Occ=1.000000D+00 E=-1.027242D+01 - MO Center= 2.0D-04, 1.4D-04, 9.7D-13, r^2= 2.8D-02 + Vector 2 Occ=1.000000D+00 E=-1.027246D+01 + MO Center= 2.0D-04, 1.4D-04, 8.4D-12, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.563587 1 C s 2 0.460023 1 C s - Vector 3 Occ=1.000000D+00 E=-1.096666D+00 - MO Center= 8.4D-01, 1.5D-02, 3.8D-11, r^2= 4.5D-01 + Vector 3 Occ=1.000000D+00 E=-1.096673D+00 + MO Center= 8.4D-01, 1.5D-02, 3.9D-10, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.505182 2 O s 29 0.332997 2 O s - 6 0.248462 1 C s 21 -0.175249 2 O s - 7 0.120935 1 C px 26 -0.116199 2 O px - 20 -0.109252 2 O s 3 0.099181 1 C px - 2 -0.095980 1 C s 22 -0.081221 2 O px + 25 0.505170 2 O s 29 0.332985 2 O s + 6 0.248482 1 C s 21 -0.175245 2 O s + 7 0.120940 1 C px 26 -0.116201 2 O px + 20 -0.109250 2 O s 3 0.099184 1 C px + 2 -0.095985 1 C s 22 -0.081223 2 O px - Vector 4 Occ=1.000000D+00 E=-5.924058D-01 - MO Center= 1.5D-01, 3.2D-01, 1.9D-10, r^2= 1.3D+00 + Vector 4 Occ=1.000000D+00 E=-5.924202D-01 + MO Center= 1.5D-01, 3.2D-01, 1.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.390275 1 C s 29 -0.284849 2 O s - 10 0.261284 1 C s 25 -0.254942 2 O s - 40 0.177697 3 H s 26 -0.140861 2 O px - 2 -0.136054 1 C s 39 0.136372 3 H s - 8 0.121655 1 C py 22 -0.102453 2 O px + 6 0.390302 1 C s 29 -0.284854 2 O s + 10 0.261307 1 C s 25 -0.254950 2 O s + 40 0.177672 3 H s 26 -0.140845 2 O px + 2 -0.136060 1 C s 39 0.136362 3 H s + 8 0.121664 1 C py 22 -0.102441 2 O px - Vector 5 Occ=1.000000D+00 E=-4.814973D-01 - MO Center= 8.2D-01, 1.8D-01, -3.5D-11, r^2= 1.2D+00 + Vector 5 Occ=1.000000D+00 E=-4.815027D-01 + MO Center= 8.2D-01, 1.8D-01, -5.0D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.308479 2 O px 29 0.267762 2 O s - 30 0.234460 2 O px 22 0.224203 2 O px - 7 -0.206089 1 C px 25 0.188995 2 O s - 3 -0.152106 1 C px 40 0.134211 3 H s - 8 0.131102 1 C py 39 0.099062 3 H s + 26 0.308480 2 O px 29 0.267772 2 O s + 30 0.234461 2 O px 22 0.224204 2 O px + 7 -0.206099 1 C px 25 0.189006 2 O s + 3 -0.152111 1 C px 40 0.134187 3 H s + 8 0.131108 1 C py 39 0.099050 3 H s - Vector 6 Occ=1.000000D+00 E=-4.294720D-01 - MO Center= 8.4D-01, 5.7D-03, 5.5D-10, r^2= 8.8D-01 + Vector 6 Occ=1.000000D+00 E=-4.294713D-01 + MO Center= 8.4D-01, 5.7D-03, 4.2D-09, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.366781 2 O pz 32 0.309583 2 O pz - 24 0.251780 2 O pz 9 0.223567 1 C pz - 13 0.159087 1 C pz 5 0.151209 1 C pz - 16 0.081687 1 C dxz 35 -0.043044 2 O dxz + 28 0.366754 2 O pz 32 0.309562 2 O pz + 24 0.251762 2 O pz 9 0.223607 1 C pz + 13 0.159110 1 C pz 5 0.151232 1 C pz + 16 0.081689 1 C dxz 35 -0.043045 2 O dxz - Vector 7 Occ=1.000000D+00 E=-3.898998D-01 - MO Center= 6.8D-01, -1.3D-01, -2.9D-10, r^2= 1.1D+00 + Vector 7 Occ=1.000000D+00 E=-3.899101D-01 + MO Center= 6.8D-01, -1.3D-01, -1.0D-09, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.334504 2 O py 31 0.300415 2 O py - 23 0.232714 2 O py 10 -0.192277 1 C s - 8 0.153073 1 C py 6 -0.142020 1 C s - 12 0.137318 1 C py 7 0.130916 1 C px - 4 0.111896 1 C py 26 -0.101765 2 O px + 27 0.334489 2 O py 31 0.300397 2 O py + 23 0.232702 2 O py 10 -0.192293 1 C s + 8 0.153099 1 C py 6 -0.142042 1 C s + 12 0.137322 1 C py 7 0.130927 1 C px + 4 0.111911 1 C py 26 -0.101769 2 O px - Vector 8 Occ=0.000000D+00 E=-8.272847D-02 - MO Center= 4.4D-02, -1.8D-02, 1.3D-09, r^2= 1.7D+00 + Vector 8 Occ=0.000000D+00 E=-8.273698D-02 + MO Center= 4.4D-02, -1.8D-02, 1.2D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.684117 1 C s 31 0.343973 2 O py - 41 -0.329331 3 H s 40 -0.284640 3 H s - 12 -0.251845 1 C py 27 0.250067 2 O py - 8 -0.221134 1 C py 11 -0.197725 1 C px - 23 0.179545 2 O py 6 0.170836 1 C s + 10 0.684034 1 C s 31 0.343998 2 O py + 41 -0.329309 3 H s 40 -0.284629 3 H s + 12 -0.251836 1 C py 27 0.250089 2 O py + 8 -0.221155 1 C py 11 -0.197709 1 C px + 23 0.179559 2 O py 6 0.170829 1 C s - Vector 9 Occ=0.000000D+00 E=-3.737564D-02 - MO Center= 2.4D-01, 2.2D-02, -1.5D-09, r^2= 1.5D+00 + Vector 9 Occ=0.000000D+00 E=-3.739070D-02 + MO Center= 2.4D-01, 2.2D-02, -1.6D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.603153 1 C pz 32 -0.441969 2 O pz - 9 0.356136 1 C pz 28 -0.267885 2 O pz - 5 0.236658 1 C pz 24 -0.198237 2 O pz - 16 -0.035363 1 C dxz 18 0.034479 1 C dyz - 44 0.030751 3 H pz + 13 0.603100 1 C pz 32 -0.441995 2 O pz + 9 0.356149 1 C pz 28 -0.267908 2 O pz + 5 0.236658 1 C pz 24 -0.198253 2 O pz + 16 -0.035374 1 C dxz 18 0.034484 1 C dyz + 44 0.030748 3 H pz - Vector 10 Occ=0.000000D+00 E= 7.177003D-02 - MO Center= -8.4D-01, 1.2D+00, 3.8D-11, r^2= 2.9D+00 + Vector 10 Occ=0.000000D+00 E= 7.176551D-02 + MO Center= -8.4D-01, 1.2D+00, 2.6D-10, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.943503 3 H s 10 -1.176575 1 C s - 12 -0.667052 1 C py 11 0.277899 1 C px - 31 0.205677 2 O py 8 -0.163185 1 C py - 6 -0.157578 1 C s 4 -0.141454 1 C py - 40 -0.132490 3 H s 27 0.070459 2 O py + 41 1.943475 3 H s 10 -1.176527 1 C s + 12 -0.667010 1 C py 11 0.277905 1 C px + 31 0.205670 2 O py 8 -0.163197 1 C py + 6 -0.157594 1 C s 4 -0.141456 1 C py + 40 -0.132472 3 H s 27 0.070457 2 O py - Vector 11 Occ=0.000000D+00 E= 1.981343D-01 - MO Center= 2.1D-01, 1.3D-01, 1.7D-11, r^2= 2.9D+00 + Vector 11 Occ=0.000000D+00 E= 1.981300D-01 + MO Center= 2.1D-01, 1.3D-01, -1.2D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.907892 2 O s 10 1.777503 1 C s - 11 1.688047 1 C px 30 0.672656 2 O px - 40 -0.207251 3 H s 25 -0.190476 2 O s - 41 0.176822 3 H s 7 0.094069 1 C px - 12 0.085814 1 C py 21 0.085301 2 O s + 29 -1.907883 2 O s 10 1.777541 1 C s + 11 1.688017 1 C px 30 0.672656 2 O px + 40 -0.207281 3 H s 25 -0.190477 2 O s + 41 0.176795 3 H s 7 0.094078 1 C px + 12 0.085841 1 C py 21 0.085301 2 O s - Vector 12 Occ=0.000000D+00 E= 3.725118D-01 - MO Center= -3.6D-01, 3.6D-01, -1.6D-10, r^2= 2.4D+00 + Vector 12 Occ=0.000000D+00 E= 3.725161D-01 + MO Center= -3.6D-01, 3.6D-01, 2.7D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.764913 3 H s 12 -1.103723 1 C py - 11 0.825066 1 C px 10 -0.729978 1 C s - 31 0.318957 2 O py 41 -0.312301 3 H s - 29 -0.290470 2 O s 8 -0.235795 1 C py - 27 0.157812 2 O py 39 0.128509 3 H s + 40 1.764929 3 H s 12 -1.103667 1 C py + 11 0.825104 1 C px 10 -0.729991 1 C s + 31 0.318950 2 O py 41 -0.312303 3 H s + 29 -0.290493 2 O s 8 -0.235825 1 C py + 27 0.157810 2 O py 39 0.128508 3 H s - Vector 13 Occ=0.000000D+00 E= 3.931218D-01 - MO Center= -3.4D-02, -2.0D-03, 4.4D-09, r^2= 2.4D+00 + Vector 13 Occ=0.000000D+00 E= 3.931035D-01 + MO Center= -3.4D-02, -2.0D-03, 4.5D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.195211 1 C pz 9 -0.868902 1 C pz - 5 -0.246353 1 C pz 16 -0.065894 1 C dxz - 32 -0.054847 2 O pz 35 0.039754 2 O dxz + 13 1.195236 1 C pz 9 -0.868879 1 C pz + 5 -0.246349 1 C pz 16 -0.065893 1 C dxz + 32 -0.054866 2 O pz 35 0.039750 2 O dxz 28 -0.030486 2 O pz - Vector 14 Occ=0.000000D+00 E= 4.167875D-01 - MO Center= -1.5D-01, -6.3D-01, -4.1D-09, r^2= 1.9D+00 + Vector 14 Occ=0.000000D+00 E= 4.167755D-01 + MO Center= -1.5D-01, -6.3D-01, -4.2D-08, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.168280 1 C py 8 -0.774138 1 C py - 10 -0.480820 1 C s 6 0.467098 1 C s - 41 -0.254439 3 H s 4 -0.223318 1 C py - 7 -0.213140 1 C px 11 0.153591 1 C px - 14 0.096826 1 C dxx 19 0.093889 1 C dzz + 12 1.168362 1 C py 8 -0.774115 1 C py + 10 -0.480758 1 C s 6 0.467071 1 C s + 41 -0.254463 3 H s 4 -0.223311 1 C py + 7 -0.213147 1 C px 11 0.153551 1 C px + 14 0.096819 1 C dxx 19 0.093883 1 C dzz - Vector 15 Occ=0.000000D+00 E= 5.582953D-01 - MO Center= -5.2D-01, 7.4D-01, -1.5D-10, r^2= 2.5D+00 + Vector 15 Occ=0.000000D+00 E= 5.582825D-01 + MO Center= -5.2D-01, 7.4D-01, -3.1D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.183196 1 C s 41 -1.965225 3 H s - 6 -1.336062 1 C s 12 1.266946 1 C py - 11 -0.758457 1 C px 8 -0.389305 1 C py - 7 0.303311 1 C px 19 -0.239778 1 C dzz - 17 -0.217758 1 C dyy 14 -0.210338 1 C dxx + 10 3.183194 1 C s 41 -1.965248 3 H s + 6 -1.336091 1 C s 12 1.266934 1 C py + 11 -0.758458 1 C px 8 -0.389292 1 C py + 7 0.303282 1 C px 19 -0.239777 1 C dzz + 17 -0.217759 1 C dyy 14 -0.210332 1 C dxx - Vector 16 Occ=0.000000D+00 E= 6.224010D-01 - MO Center= 8.0D-01, -1.2D-02, -2.6D-11, r^2= 1.6D+00 + Vector 16 Occ=0.000000D+00 E= 6.223855D-01 + MO Center= 8.0D-01, -1.2D-02, -1.5D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.189204 2 O px 7 1.035083 1 C px - 6 0.813353 1 C s 11 -0.583380 1 C px - 29 -0.464267 2 O s 10 0.335942 1 C s - 41 -0.321840 3 H s 3 0.293384 1 C px - 25 -0.242981 2 O s 12 0.157543 1 C py + 30 1.189109 2 O px 7 1.035080 1 C px + 6 0.813311 1 C s 11 -0.583440 1 C px + 29 -0.464209 2 O s 10 0.335956 1 C s + 41 -0.321895 3 H s 3 0.293398 1 C px + 25 -0.242974 2 O s 12 0.157579 1 C py - Vector 17 Occ=0.000000D+00 E= 7.263594D-01 - MO Center= 1.4D+00, 1.4D-02, 4.6D-10, r^2= 1.5D+00 + Vector 17 Occ=0.000000D+00 E= 7.263523D-01 + MO Center= 1.4D+00, 1.4D-02, -7.4D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.404591 2 O px 10 0.761295 1 C s - 26 -0.657590 2 O px 29 -0.656439 2 O s - 11 0.448097 1 C px 14 0.319829 1 C dxx - 22 -0.271329 2 O px 6 0.189088 1 C s - 3 -0.136025 1 C px 40 -0.124151 3 H s + 30 1.404680 2 O px 10 0.761349 1 C s + 26 -0.657583 2 O px 29 -0.656510 2 O s + 11 0.448077 1 C px 14 0.319838 1 C dxx + 22 -0.271321 2 O px 6 0.189143 1 C s + 3 -0.136006 1 C px 40 -0.124154 3 H s - Vector 18 Occ=0.000000D+00 E= 8.118387D-01 - MO Center= 1.2D+00, 1.4D-02, -9.8D-10, r^2= 1.7D+00 + Vector 18 Occ=0.000000D+00 E= 8.118443D-01 + MO Center= 1.2D+00, 1.4D-02, 1.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.392812 2 O pz 28 -0.796010 2 O pz - 13 -0.541431 1 C pz 24 -0.254362 2 O pz - 16 -0.110041 1 C dxz 44 -0.072411 3 H pz - 5 0.066074 1 C pz 35 0.036724 2 O dxz - 18 -0.032048 1 C dyz + 32 1.392808 2 O pz 28 -0.796017 2 O pz + 13 -0.541423 1 C pz 24 -0.254363 2 O pz + 16 -0.110042 1 C dxz 44 -0.072411 3 H pz + 5 0.066074 1 C pz 35 0.036725 2 O dxz + 18 -0.032049 1 C dyz - Vector 19 Occ=0.000000D+00 E= 8.567391D-01 - MO Center= 1.1D+00, -3.3D-02, 7.8D-11, r^2= 1.9D+00 + Vector 19 Occ=0.000000D+00 E= 8.567364D-01 + MO Center= 1.1D+00, -3.3D-02, 3.2D-11, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.532936 2 O py 12 -1.054841 1 C py - 27 -0.774609 2 O py 10 -0.746991 1 C s - 41 0.433087 3 H s 40 0.331530 3 H s - 11 0.240506 1 C px 23 -0.235243 2 O py - 15 -0.204012 1 C dxy 6 0.164565 1 C s + 31 1.532933 2 O py 12 -1.054829 1 C py + 27 -0.774611 2 O py 10 -0.747016 1 C s + 41 0.433074 3 H s 40 0.331527 3 H s + 11 0.240468 1 C px 23 -0.235243 2 O py + 15 -0.204015 1 C dxy 6 0.164553 1 C s - Vector 20 Occ=0.000000D+00 E= 1.098549D+00 - MO Center= -2.1D-01, 3.4D-01, -1.2D-10, r^2= 1.1D+00 + Vector 20 Occ=0.000000D+00 E= 1.098536D+00 + MO Center= -2.1D-01, 3.4D-01, -6.8D-10, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.078932 1 C dyz 44 0.557673 3 H pz - 16 -0.412497 1 C dxz 13 -0.293647 1 C pz - 32 0.294064 2 O pz 37 0.074693 2 O dyz - 35 0.063726 2 O dxz 5 -0.034177 1 C pz - 9 -0.034046 1 C pz 28 -0.032589 2 O pz + 18 1.078978 1 C dyz 44 0.557646 3 H pz + 16 -0.412488 1 C dxz 13 -0.293637 1 C pz + 32 0.294057 2 O pz 37 0.074695 2 O dyz + 35 0.063723 2 O dxz 5 -0.034179 1 C pz + 9 -0.034044 1 C pz 28 -0.032588 2 O pz - Vector 21 Occ=0.000000D+00 E= 1.175608D+00 - MO Center= 5.4D-01, 2.1D-01, 3.7D-10, r^2= 1.9D+00 + Vector 21 Occ=0.000000D+00 E= 1.175605D+00 + MO Center= 5.4D-01, 2.1D-01, -4.8D-10, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.887002 2 O s 10 -2.144704 1 C s - 30 -1.395273 2 O px 25 -1.339762 2 O s - 11 -1.063049 1 C px 7 -0.485439 1 C px - 15 -0.349193 1 C dxy 14 -0.337679 1 C dxx - 42 -0.287474 3 H px 6 -0.279249 1 C s + 29 3.886898 2 O s 10 -2.144662 1 C s + 30 -1.395239 2 O px 25 -1.339727 2 O s + 11 -1.063006 1 C px 7 -0.485429 1 C px + 15 -0.349231 1 C dxy 14 -0.337670 1 C dxx + 42 -0.287484 3 H px 6 -0.279241 1 C s - Vector 22 Occ=0.000000D+00 E= 1.239790D+00 - MO Center= 1.2D-01, 9.4D-02, 7.6D-11, r^2= 1.6D+00 + Vector 22 Occ=0.000000D+00 E= 1.239776D+00 + MO Center= 1.2D-01, 9.4D-02, 1.0D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.523455 2 O s 10 -1.073283 1 C s - 11 -1.068496 1 C px 25 -0.704959 2 O s - 15 0.697695 1 C dxy 30 -0.684084 2 O px - 17 0.544054 1 C dyy 19 -0.444721 1 C dzz - 42 0.355098 3 H px 7 -0.341741 1 C px + 29 2.523592 2 O s 10 -1.073330 1 C s + 11 -1.068532 1 C px 25 -0.705021 2 O s + 15 0.697693 1 C dxy 30 -0.684135 2 O px + 17 0.544067 1 C dyy 19 -0.444736 1 C dzz + 42 0.355057 3 H px 7 -0.341748 1 C px - Vector 23 Occ=0.000000D+00 E= 1.374157D+00 - MO Center= 1.1D-01, 1.3D-02, 3.6D-11, r^2= 9.9D-01 + Vector 23 Occ=0.000000D+00 E= 1.374134D+00 + MO Center= 1.1D-01, 1.3D-02, 4.5D-10, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.549199 1 C dxz 18 0.795471 1 C dyz - 32 -0.327664 2 O pz 13 0.268528 1 C pz - 35 -0.215684 2 O dxz 28 -0.121225 2 O pz - 44 -0.121494 3 H pz 37 0.077726 2 O dyz - 24 -0.068494 2 O pz 9 -0.032848 1 C pz + 16 1.549212 1 C dxz 18 0.795450 1 C dyz + 32 -0.327672 2 O pz 13 0.268534 1 C pz + 35 -0.215676 2 O dxz 28 -0.121228 2 O pz + 44 -0.121504 3 H pz 37 0.077722 2 O dyz + 24 -0.068495 2 O pz 9 -0.032844 1 C pz - Vector 24 Occ=0.000000D+00 E= 1.465768D+00 - MO Center= -1.4D-01, 3.2D-01, -9.4D-11, r^2= 1.4D+00 + Vector 24 Occ=0.000000D+00 E= 1.465757D+00 + MO Center= -1.4D-01, 3.2D-01, -1.3D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.397511 3 H s 15 1.200871 1 C dxy - 10 -0.843831 1 C s 12 -0.589266 1 C py - 19 0.574605 1 C dzz 17 -0.465214 1 C dyy - 29 0.388122 2 O s 39 -0.337610 3 H s - 27 -0.222507 2 O py 31 0.218601 2 O py + 40 1.397514 3 H s 15 1.200891 1 C dxy + 10 -0.843866 1 C s 12 -0.589277 1 C py + 19 0.574616 1 C dzz 17 -0.465212 1 C dyy + 29 0.388149 2 O s 39 -0.337589 3 H s + 27 -0.222512 2 O py 31 0.218604 2 O py - Vector 25 Occ=0.000000D+00 E= 1.608320D+00 - MO Center= -1.3D-01, 3.6D-01, -1.2D-11, r^2= 1.4D+00 + Vector 25 Occ=0.000000D+00 E= 1.608309D+00 + MO Center= -1.3D-01, 3.6D-01, -2.1D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.370996 2 O s 10 -1.029858 1 C s - 11 -0.816213 1 C px 15 -0.753281 1 C dxy - 19 0.710585 1 C dzz 42 0.588703 3 H px - 14 -0.475926 1 C dxx 43 0.407967 3 H py - 26 -0.362424 2 O px 12 -0.234593 1 C py + 29 1.371012 2 O s 10 -1.029854 1 C s + 11 -0.816239 1 C px 15 -0.753264 1 C dxy + 19 0.710570 1 C dzz 42 0.588711 3 H px + 14 -0.475951 1 C dxx 43 0.407963 3 H py + 26 -0.362441 2 O px 12 -0.234574 1 C py - Vector 26 Occ=0.000000D+00 E= 1.776742D+00 - MO Center= -2.7D-01, 4.8D-01, 1.4D-11, r^2= 1.2D+00 + Vector 26 Occ=0.000000D+00 E= 1.776739D+00 + MO Center= -2.7D-01, 4.8D-01, 9.6D-11, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.199863 1 C dyz 44 -0.959158 3 H pz - 16 -0.793689 1 C dxz 13 0.243830 1 C pz - 37 0.199205 2 O dyz 35 0.138183 2 O dxz - 5 0.124930 1 C pz 28 0.109453 2 O pz - 32 -0.074795 2 O pz 24 0.053401 2 O pz + 18 1.199838 1 C dyz 44 -0.959172 3 H pz + 16 -0.793679 1 C dxz 13 0.243838 1 C pz + 37 0.199199 2 O dyz 35 0.138179 2 O dxz + 5 0.124933 1 C pz 28 0.109455 2 O pz + 32 -0.074801 2 O pz 24 0.053401 2 O pz - Vector 27 Occ=0.000000D+00 E= 2.063675D+00 - MO Center= -9.8D-02, 1.5D-01, 7.3D-12, r^2= 1.2D+00 + Vector 27 Occ=0.000000D+00 E= 2.063664D+00 + MO Center= -9.8D-02, 1.5D-01, 7.4D-11, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.940406 1 C dxx 17 -0.936919 1 C dyy - 25 -0.630339 2 O s 42 0.549688 3 H px - 19 -0.527063 1 C dzz 26 0.518272 2 O px - 29 0.454148 2 O s 30 -0.448805 2 O px - 43 0.405556 3 H py 15 -0.321309 1 C dxy + 14 0.940389 1 C dxx 17 -0.936924 1 C dyy + 25 -0.630342 2 O s 42 0.549708 3 H px + 19 -0.527052 1 C dzz 26 0.518265 2 O px + 29 0.454190 2 O s 30 -0.448816 2 O px + 43 0.405564 3 H py 15 -0.321302 1 C dxy - Vector 28 Occ=0.000000D+00 E= 2.208661D+00 - MO Center= -3.4D-01, 6.5D-01, -1.3D-11, r^2= 1.3D+00 + Vector 28 Occ=0.000000D+00 E= 2.208666D+00 + MO Center= -3.4D-01, 6.5D-01, -1.4D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.592730 3 H s 39 -1.243422 3 H s - 41 -0.896814 3 H s 10 0.630139 1 C s - 8 -0.605627 1 C py 4 0.530367 1 C py - 7 0.475173 1 C px 15 -0.407578 1 C dxy - 34 0.319225 2 O dxy 19 -0.295089 1 C dzz + 40 1.592579 3 H s 39 -1.243377 3 H s + 41 -0.896824 3 H s 10 0.630216 1 C s + 8 -0.605622 1 C py 4 0.530411 1 C py + 7 0.475137 1 C px 15 -0.407617 1 C dxy + 34 0.319228 2 O dxy 19 -0.295120 1 C dzz - Vector 29 Occ=0.000000D+00 E= 2.420633D+00 - MO Center= -4.4D-01, 7.2D-01, 5.7D-11, r^2= 1.2D+00 + Vector 29 Occ=0.000000D+00 E= 2.420636D+00 + MO Center= -4.4D-01, 7.2D-01, -3.0D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 2.668504 3 H s 43 -1.363782 3 H py - 10 -1.131429 1 C s 15 1.082338 1 C dxy - 42 0.931143 3 H px 12 -0.838145 1 C py - 6 -0.684055 1 C s 39 -0.664399 3 H s - 7 0.637092 1 C px 8 -0.589050 1 C py + 40 2.668579 3 H s 43 -1.363769 3 H py + 10 -1.131387 1 C s 15 1.082291 1 C dxy + 42 0.931127 3 H px 12 -0.838142 1 C py + 6 -0.684051 1 C s 39 -0.664492 3 H s + 7 0.637126 1 C px 8 -0.589047 1 C py - Vector 30 Occ=0.000000D+00 E= 2.543115D+00 - MO Center= -4.0D-04, 2.5D-02, 1.2D-09, r^2= 8.2D-01 + Vector 30 Occ=0.000000D+00 E= 2.543084D+00 + MO Center= -4.1D-04, 2.5D-02, 1.1D-08, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.390231 1 C pz 5 1.265119 1 C pz - 13 0.563487 1 C pz 35 0.309486 2 O dxz - 16 0.286624 1 C dxz 44 0.175845 3 H pz - 37 -0.108500 2 O dyz 18 -0.103894 1 C dyz - 32 -0.097871 2 O pz 28 0.050763 2 O pz + 9 -1.390244 1 C pz 5 1.265120 1 C pz + 13 0.563491 1 C pz 35 0.309467 2 O dxz + 16 0.286615 1 C dxz 44 0.175850 3 H pz + 37 -0.108487 2 O dyz 18 -0.103897 1 C dyz + 32 -0.097869 2 O pz 28 0.050765 2 O pz - Vector 31 Occ=0.000000D+00 E= 2.629271D+00 - MO Center= -1.9D-01, -2.6D-01, -1.2D-09, r^2= 8.3D-01 + Vector 31 Occ=0.000000D+00 E= 2.629250D+00 + MO Center= -1.9D-01, -2.6D-01, -1.1D-08, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.289730 1 C s 10 1.112049 1 C s - 8 1.069827 1 C py 19 -0.883352 1 C dzz - 4 -0.825277 1 C py 14 -0.746092 1 C dxx - 17 -0.648963 1 C dyy 3 -0.556645 1 C px - 7 0.550091 1 C px 15 -0.438294 1 C dxy + 6 1.289747 1 C s 10 1.112094 1 C s + 8 1.069827 1 C py 19 -0.883371 1 C dzz + 4 -0.825262 1 C py 14 -0.746097 1 C dxx + 17 -0.648964 1 C dyy 3 -0.556655 1 C px + 7 0.550107 1 C px 15 -0.438304 1 C dxy Vector 32 Occ=0.000000D+00 E= 2.816362D+00 - MO Center= 9.4D-01, 3.7D-02, -6.7D-11, r^2= 7.8D-01 + MO Center= 9.4D-01, 3.7D-02, -4.3D-10, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.800006 2 O dzz 36 -0.795290 2 O dyy - 10 0.725108 1 C s 6 0.625534 1 C s - 19 -0.616165 1 C dzz 14 -0.550404 1 C dxx - 12 0.324554 1 C py 8 -0.290873 1 C py - 17 -0.288272 1 C dyy 41 -0.278566 3 H s + 38 0.800003 2 O dzz 36 -0.795295 2 O dyy + 10 0.725062 1 C s 6 0.625504 1 C s + 19 -0.616145 1 C dzz 14 -0.550432 1 C dxx + 12 0.324552 1 C py 8 -0.290937 1 C py + 17 -0.288298 1 C dyy 41 -0.278563 3 H s - Vector 33 Occ=0.000000D+00 E= 2.833570D+00 - MO Center= 1.1D+00, 1.1D-02, -8.8D-12, r^2= 4.8D-01 + Vector 33 Occ=0.000000D+00 E= 2.833575D+00 + MO Center= 1.1D+00, 1.1D-02, -5.0D-11, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.722834 2 O dyz 18 -0.419444 1 C dyz - 44 0.141588 3 H pz 9 -0.100394 1 C pz - 5 0.075758 1 C pz 16 0.055571 1 C dxz + 37 1.722836 2 O dyz 18 -0.419436 1 C dyz + 44 0.141586 3 H pz 9 -0.100386 1 C pz + 5 0.075751 1 C pz 16 0.055563 1 C dxz - Vector 34 Occ=0.000000D+00 E= 3.094771D+00 - MO Center= 3.8D-01, 1.0D-01, -1.2D-11, r^2= 8.3D-01 + Vector 34 Occ=0.000000D+00 E= 3.094745D+00 + MO Center= 3.8D-01, 1.0D-01, -1.5D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.105272 1 C dxx 7 1.535282 1 C px - 29 -1.211900 2 O s 6 -1.191773 1 C s - 17 1.171600 1 C dyy 3 -0.821534 1 C px - 8 0.768374 1 C py 19 0.748514 1 C dzz - 26 0.750415 2 O px 30 0.685883 2 O px + 14 2.105271 1 C dxx 7 1.535289 1 C px + 29 -1.211915 2 O s 6 -1.191750 1 C s + 17 1.171597 1 C dyy 3 -0.821537 1 C px + 8 0.768372 1 C py 19 0.748502 1 C dzz + 26 0.750418 2 O px 30 0.685890 2 O px - Vector 35 Occ=0.000000D+00 E= 3.298309D+00 - MO Center= 1.0D+00, -2.1D-03, 2.9D-11, r^2= 6.9D-01 + Vector 35 Occ=0.000000D+00 E= 3.298308D+00 + MO Center= 1.0D+00, -2.1D-03, 2.0D-10, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.859395 2 O dxz 16 0.988282 1 C dxz - 9 0.598725 1 C pz 32 -0.336068 2 O pz - 5 -0.318788 1 C pz 24 -0.065265 2 O pz - 13 -0.037671 1 C pz 44 0.037453 3 H pz - 18 -0.032158 1 C dyz 37 0.025311 2 O dyz + 35 1.859399 2 O dxz 16 0.988277 1 C dxz + 9 0.598711 1 C pz 32 -0.336065 2 O pz + 5 -0.318775 1 C pz 24 -0.065261 2 O pz + 13 -0.037668 1 C pz 44 0.037455 3 H pz + 18 -0.032162 1 C dyz 37 0.025318 2 O dyz - Vector 36 Occ=0.000000D+00 E= 3.357387D+00 - MO Center= 7.4D-01, 1.1D-01, -6.6D-11, r^2= 1.1D+00 + Vector 36 Occ=0.000000D+00 E= 3.357375D+00 + MO Center= 7.4D-01, 1.1D-01, -6.0D-10, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.479093 2 O dxy 8 1.428640 1 C py - 40 -0.903859 3 H s 7 -0.784570 1 C px - 17 0.692968 1 C dyy 4 -0.616877 1 C py - 42 -0.566782 3 H px 43 0.489185 3 H py - 3 0.429687 1 C px 29 -0.424008 2 O s + 34 1.479078 2 O dxy 8 1.428654 1 C py + 40 -0.903884 3 H s 7 -0.784625 1 C px + 17 0.692981 1 C dyy 4 -0.616874 1 C py + 42 -0.566799 3 H px 43 0.489209 3 H py + 3 0.429704 1 C px 29 -0.423986 2 O s - Vector 37 Occ=0.000000D+00 E= 3.481434D+00 - MO Center= 5.3D-01, 1.6D-01, 2.2D-12, r^2= 1.3D+00 + Vector 37 Occ=0.000000D+00 E= 3.481427D+00 + MO Center= 5.3D-01, 1.6D-01, 7.8D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.645536 1 C dxy 34 1.080571 2 O dxy - 8 -0.924689 1 C py 43 -0.894532 3 H py - 40 0.869438 3 H s 17 -0.864083 1 C dyy - 29 0.835702 2 O s 7 0.723313 1 C px - 14 -0.643818 1 C dxx 33 0.566383 2 O dxx + 15 1.645562 1 C dxy 34 1.080596 2 O dxy + 8 -0.924693 1 C py 43 -0.894549 3 H py + 40 0.869443 3 H s 17 -0.864093 1 C dyy + 29 0.835650 2 O s 7 0.723351 1 C px + 14 -0.643797 1 C dxx 33 0.566355 2 O dxx - Vector 38 Occ=0.000000D+00 E= 3.703228D+00 - MO Center= 8.1D-01, 1.3D-01, -5.0D-12, r^2= 1.2D+00 + Vector 38 Occ=0.000000D+00 E= 3.703219D+00 + MO Center= 8.1D-01, 1.3D-01, -8.7D-11, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.424110 1 C px 29 -2.204051 2 O s - 30 1.329886 2 O px 10 1.166048 1 C s - 33 -1.058986 2 O dxx 15 0.952249 1 C dxy - 8 -0.926529 1 C py 14 0.899465 1 C dxx - 17 -0.758064 1 C dyy 40 0.741471 3 H s + 7 2.424081 1 C px 29 -2.204075 2 O s + 30 1.329900 2 O px 10 1.166050 1 C s + 33 -1.059004 2 O dxx 15 0.952216 1 C dxy + 8 -0.926494 1 C py 14 0.899477 1 C dxx + 17 -0.758037 1 C dyy 40 0.741440 3 H s - Vector 39 Occ=0.000000D+00 E= 4.791836D+00 - MO Center= 1.2D+00, -2.6D-03, 1.2D-11, r^2= 4.7D-01 + Vector 39 Occ=0.000000D+00 E= 4.791850D+00 + MO Center= 1.2D+00, -2.6D-03, -3.2D-10, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.462559 2 O pz 24 -1.265993 2 O pz - 32 -0.611265 2 O pz 16 -0.258000 1 C dxz - 13 0.208859 1 C pz 9 -0.160969 1 C pz - 35 -0.127403 2 O dxz 5 0.072418 1 C pz + 28 1.462557 2 O pz 24 -1.265994 2 O pz + 32 -0.611264 2 O pz 16 -0.257997 1 C dxz + 13 0.208859 1 C pz 9 -0.160966 1 C pz + 35 -0.127399 2 O dxz 5 0.072417 1 C pz 44 -0.044598 3 H pz 18 0.030521 1 C dyz Vector 40 Occ=0.000000D+00 E= 4.870876D+00 - MO Center= 1.1D+00, -2.2D-03, 1.4D-11, r^2= 5.0D-01 + MO Center= 1.1D+00, -2.2D-03, 6.7D-11, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.495377 2 O py 23 -1.265515 2 O py - 31 -0.671481 2 O py 15 -0.476926 1 C dxy - 12 0.387720 1 C py 40 -0.337154 3 H s - 10 0.270256 1 C s 34 -0.180534 2 O dxy - 43 0.151974 3 H py 11 -0.127869 1 C px + 27 1.495376 2 O py 23 -1.265515 2 O py + 31 -0.671481 2 O py 15 -0.476925 1 C dxy + 12 0.387720 1 C py 40 -0.337157 3 H s + 10 0.270259 1 C s 34 -0.180531 2 O dxy + 43 0.151976 3 H py 11 -0.127866 1 C px - Vector 41 Occ=0.000000D+00 E= 5.361042D+00 - MO Center= 1.3D+00, -1.9D-06, -3.9D-11, r^2= 5.5D-01 + Vector 41 Occ=0.000000D+00 E= 5.361043D+00 + MO Center= 1.3D+00, -3.5D-06, 3.3D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.017552 2 O s 26 -1.821374 2 O px - 7 -1.279436 1 C px 25 1.216165 2 O s - 22 1.113478 2 O px 14 -0.911540 1 C dxx - 36 -0.865015 2 O dyy 38 -0.849689 2 O dzz - 10 -0.775208 1 C s 11 -0.423507 1 C px + 29 2.017543 2 O s 26 -1.821378 2 O px + 7 -1.279436 1 C px 25 1.216155 2 O s + 22 1.113482 2 O px 14 -0.911541 1 C dxx + 36 -0.865008 2 O dyy 38 -0.849683 2 O dzz + 10 -0.775202 1 C s 11 -0.423506 1 C px - Vector 42 Occ=0.000000D+00 E= 6.388135D+00 - MO Center= 8.7D-01, 4.6D-03, 4.6D-12, r^2= 5.0D-01 + Vector 42 Occ=0.000000D+00 E= 6.388134D+00 + MO Center= 8.7D-01, 4.6D-03, -7.2D-11, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.116068 2 O s 33 -1.908333 2 O dxx - 26 1.400010 2 O px 38 -1.327914 2 O dzz - 36 -1.301229 2 O dyy 7 1.209479 1 C px - 14 0.959693 1 C dxx 29 0.749698 2 O s - 22 -0.622083 2 O px 21 -0.616394 2 O s + 25 2.116076 2 O s 33 -1.908332 2 O dxx + 26 1.400001 2 O px 38 -1.327918 2 O dzz + 36 -1.301233 2 O dyy 7 1.209469 1 C px + 14 0.959688 1 C dxx 29 0.749707 2 O s + 22 -0.622079 2 O px 21 -0.616396 2 O s - Vector 43 Occ=0.000000D+00 E= 2.625401D+01 - MO Center= -1.0D-03, 4.3D-04, -6.0D-14, r^2= 1.4D-01 + Vector 43 Occ=0.000000D+00 E= 2.625397D+01 + MO Center= -1.0D-03, 4.3D-04, 3.4D-13, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.554664 1 C s 1 -2.108303 1 C s - 6 -1.127293 1 C s 17 0.643191 1 C dyy + 6 -1.127293 1 C s 17 0.643192 1 C dyy 14 0.625995 1 C dxx 19 0.575670 1 C dzz 10 -0.384853 1 C s 41 0.186473 3 H s - 40 -0.135938 3 H s 8 0.122750 1 C py + 40 -0.135938 3 H s 8 0.122751 1 C py - Vector 44 Occ=0.000000D+00 E= 5.522788D+01 - MO Center= 1.2D+00, 5.1D-05, -6.9D-14, r^2= 6.6D-02 + Vector 44 Occ=0.000000D+00 E= 5.522789D+01 + MO Center= 1.2D+00, 5.1D-05, 8.1D-14, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.713998 2 O s 20 -2.321433 2 O s @@ -1396,16 +1393,16 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -7.000000 15.000000 - 1 1 0 0 -0.514244 -8.670003 -8.540835 16.696594 - 1 0 1 0 0.380136 -0.663074 -0.740455 1.783664 + 1 1 0 0 -0.514096 -8.670101 -8.540589 16.696594 + 1 0 1 0 0.380154 -0.663156 -0.740354 1.783664 1 0 0 1 0.000000 0.000000 -0.000000 0.000000 - 2 2 0 0 -9.714185 -26.821397 -24.323453 41.430665 - 2 1 1 0 -0.437669 0.888133 0.802817 -2.128619 + 2 2 0 0 -9.713829 -26.821780 -24.322714 41.430665 + 2 1 1 0 -0.437760 0.888213 0.802645 -2.128619 2 1 0 1 -0.000000 -0.000000 0.000000 0.000000 - 2 0 2 0 -8.312196 -6.804714 -4.688940 3.181459 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.045796 -4.339877 -3.705918 0.000000 + 2 0 2 0 -8.312196 -6.804879 -4.688776 3.181459 + 2 0 1 1 -0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.045812 -4.339826 -3.705986 0.000000 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -1445,11 +1442,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F - 0 giaofock schwarz done = 99.96% - 0 giaofock schwarz done = 99.95% - 0 giaofock schwarz done = 99.95% - 0 giaofock schwarz done = 99.95% - Grid integrated density: 14.999999997543 + Grid integrated density: 14.999999995327 Requested integration accuracy: 0.10E-19 dft_CPHF_read:Read aoresponse g_rhs data from ./udft_aoresp.aoresp_giao_b1 @@ -1473,9 +1466,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 60 max subspace = 30 - Grid integrated density: 14.999999997543 + Grid integrated density: 14.999999995327 Requested integration accuracy: 0.10E-19 - SCF residual: 1.3900725495690871E-005 + SCF residual: 1.7131394361658982E-004 Iterative solution of linear equations @@ -1484,16 +1477,16 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 60 Convergence 1.0D-04 - Start time 28.4 + Start time 5.5 iter nsub residual time ---- ------ -------- --------- - 1 3 8.45D-01 33.8 - 2 6 3.42D-02 39.3 - 3 9 1.96D-03 44.9 - 4 12 1.75D-04 50.6 - 5 15 6.05D-06 55.1 + 1 3 8.45D-01 6.2 + 2 6 3.42D-02 6.9 + 3 9 1.96D-03 7.7 + 4 12 1.75D-04 8.4 + 5 15 6.05D-06 9.1 dft_CPHF_write: Wrote aoresponse g_rhs data to ./udft_aoresp.aoresp_giao_b1 @@ -1533,9 +1526,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 tolerance = 1.0D-04 max. iter = 60 - Grid integrated density: 14.999999997543 + Grid integrated density: 14.999999995327 Requested integration accuracy: 0.10E-19 - SCF residual: 1.3900725495385882E-005 + SCF residual: 1.7131394361423249E-004 Iterative solution of linear equations @@ -1543,21 +1536,21 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 30 Convergence 1.0D-04 - Start time 56.8 + Start time 10.9 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./udft_aoresp.aoresp_fiao_f1 - 1 3 9.00D+00 71.0 - 2 6 2.93D+00 85.7 - 3 9 2.01D+00 100.6 - 4 12 1.96D-01 115.9 - 5 15 1.06D-01 131.3 - 6 18 1.58D-02 145.6 - 7 21 2.99D-03 160.7 - 8 24 2.42D-04 175.9 - 9 27 3.37D-05 191.1 + 1 3 9.00D+00 13.9 + 2 6 2.93D+00 16.9 + 3 9 2.01D+00 19.9 + 4 12 1.96D-01 22.9 + 5 15 1.06D-01 26.0 + 6 18 1.58D-02 29.1 + 7 21 2.99D-03 32.2 + 8 24 2.42D-04 35.3 + 9 27 3.37D-05 38.4 int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1567,19 +1560,19 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 18.7018 -2.5859 0.0000 - 2 -2.5859 13.6297 0.0000 - 3 0.0000 0.0000 6.0552 + 1 18.7019 -2.5860 0.0000 + 2 -2.5860 13.6301 0.0000 + 3 0.0000 0.0000 6.0547 Imaginary part: 1 2 3 1 0.1322 -0.0375 -0.0000 2 -0.0375 0.1671 -0.0000 - 3 -0.0000 -0.0000 2.4109 + 3 -0.0000 -0.0000 2.4131 ------------------------------------------ - average: 12.79559 + I 0.90339 + average: 12.79554 + I 0.90415 DFT Linear Response polarizability / au @@ -1587,13 +1580,13 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Wavelength = 500.0000000 / nm X Y Z ----------------------------------------------- - X 18.7018285 -2.5859186 0.0000000 - Y -2.5858907 13.6297339 0.0000000 - Z 0.0000000 0.0000000 6.0551984 + X 18.7018654 -2.5860289 0.0000000 + Y -2.5860010 13.6300598 0.0000000 + Z 0.0000000 0.0000000 6.0547048 ----------------------------------------------- - Eigenvalues = 19.7877297 12.5438327 6.0551984 - Isotropic = 12.7955869 - Anisotropic = 11.8987149 + Eigenvalues = 19.7878887 12.5440365 6.0547048 + Isotropic = 12.7955433 + Anisotropic = 11.8992680 ----------------------------------------------- ************************* @@ -1602,13 +1595,13 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Wavelength = 500.0000000 / nm X Y Z ----------------------------------------------- - X 0.1322211 -0.0374760 -0.0000000 - Y -0.0374719 0.1670615 -0.0000000 - Z -0.0000000 -0.0000000 2.4108925 + X 0.1322193 -0.0374797 -0.0000001 + Y -0.0374756 0.1670679 -0.0000000 + Z -0.0000001 -0.0000000 2.4131495 ----------------------------------------------- - Eigenvalues = 0.1083144 0.1909682 2.4108925 - Isotropic = 0.9033917 - Anisotropic = 2.2623839 + Eigenvalues = 0.1083116 0.1909756 2.4131495 + Isotropic = 0.9041456 + Anisotropic = 2.2646377 ----------------------------------------------- ************************* @@ -1616,16 +1609,16 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Optical rotation tensor Beta 1 2 3 - 1 -0.0000 0.0000 0.5713 - 2 -0.0000 0.0000 -2.9318 - 3 58.6553 -10.8691 0.0000 + 1 -0.0000 0.0000 0.5714 + 2 -0.0000 0.0000 -2.9321 + 3 58.6543 -10.8709 -0.0000 Imaginary part: 1 2 3 1 0.0000 -0.0000 0.0059 2 0.0000 -0.0000 -0.1426 - 3 -75.6001 12.5955 -0.0000 + 3 -75.6513 12.6070 -0.0000 ------------------------------------------ average: -0.00000 + I 0.00000 @@ -1642,23 +1635,23 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Center of charge (in au) is the expansion point X = 1.1131063 Y = 0.1189110 Z = 0.0000000 - Dipole moment 0.6394924042 A.U. - DMX -0.5142444591 DMXEFC 0.0000000000 - DMY 0.3801357275 DMYEFC 0.0000000000 - DMZ 0.0000000003 DMZEFC 0.0000000000 + Dipole moment 0.6393840001 A.U. + DMX -0.5140958636 DMXEFC 0.0000000000 + DMY 0.3801543668 DMYEFC 0.0000000000 + DMZ 0.0000000047 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6394924042 A.U. + Total dipole 0.6393840001 A.U. - Dipole moment 1.6254398456 Debye(s) - DMX -1.3070889173 DMXEFC 0.0000000000 - DMY 0.9662159458 DMYEFC 0.0000000000 - DMZ 0.0000000009 DMZEFC 0.0000000000 + Dipole moment 1.6251643078 Debye(s) + DMX -1.3067112223 DMXEFC 0.0000000000 + DMY 0.9662633227 DMYEFC 0.0000000000 + DMZ 0.0000000120 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6254398456 DEBYE(S) + Total dipole 1.6251643078 DEBYE(S) 1 a.u. = 2.541766 Debyes - Task times cpu: 137.8s wall: 191.2s + Task times cpu: 44.4s wall: 44.4s NWChem Input Module @@ -1670,24 +1663,13 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 4332 4332 1.50e+06 1.19e+06 1.03e+06 4446 0 548 -number of processes/call -5.79e+12 -5.87e+11 -7.68e+12 0.00e+00 0.00e+00 -bytes total: 7.61e+08 7.31e+07 1.12e+09 1.76e+02 0.00e+00 4.38e+03 -bytes remote: 3.28e+08 1.38e+07 7.34e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 5312384 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 114, address 0xe34e7f8: +heap block 'gridpts', handle 117, address 0x55a0aa539710: type of elements: double precision - number of elements: 11728760 - address of client space: 0xe34e880 - index for client space: 7019055 - total number of bytes: 93830224 + number of elements: 49399906 + address of client space: 0x55a0aa539780 + index for client space: 10434943 + total number of bytes: 395199368 MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: @@ -1695,11 +1677,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 1 0 - maximum number of blocks 22 54 - current total bytes 93830224 0 - maximum total bytes 101728856 22512808 - maximum total K-bytes 101729 22513 - maximum total M-bytes 102 23 + maximum number of blocks 22 62 + current total bytes 395199368 0 + maximum total bytes 395499640 22512808 + maximum total K-bytes 395500 22513 + maximum total M-bytes 396 23 CITATION @@ -1707,33 +1689,52 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, - Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 137.8s wall: 191.2s + Total times cpu: 45.8s wall: 45.8s