diff --git a/QA/tests/cui_hiraobs/cui_hiraobs.nw b/QA/tests/cui_hiraobs/cui_hiraobs.nw new file mode 100644 index 0000000000..c07c34395b --- /dev/null +++ b/QA/tests/cui_hiraobs/cui_hiraobs.nw @@ -0,0 +1,254 @@ + +echo + +start cui_hiraobs +title cui_hiraobs + +memory total 800 stack 400 heap 50 global 350 mb + +geometry noautoz units angstrom nocenter +symmetry c1 +Cu 0.00000000 0.00000000 -2.328324 +I 0.00000000 0.00000000 0.01000 +end + +BASIS "ao basis" PRINT spherical +#BASIS SET from Hirao et al +Cu S +67793730.000000000000 1.0000000 +Cu S +7402227.000000000000 1.0000000 +Cu S +1308011.000000000000 1.0000000 +Cu S +300535.799999999988 1.0000000 +Cu S +82258.000000000000 1.0000000 +Cu S +25879.869999999999 1.0000000 +Cu S +8976.531000000001 1.0000000 +Cu S +3367.565000000000 1.0000000 +Cu S +1342.896000000000 1.0000000 +Cu S +564.183100000000 1.0000000 +Cu S +248.112300000000 1.0000000 +Cu S +113.002600000000 1.0000000 +Cu S +52.547730000000 1.0000000 +Cu S +23.161700000000 1.0000000 +Cu S +10.756720000000 1.0000000 +Cu S +4.642396000000 1.0000000 +Cu S +2.077993000000 1.0000000 +Cu S +0.851883500000 1.0000000 +Cu S +0.115475400000 1.0000000 +Cu S +0.040529830000 1.0000000 +Cu P +51547.639999999999 1.0000000 +Cu P +8852.146000000001 1.0000000 +Cu P +2388.721000000000 1.0000000 +Cu P +804.805200000000 1.0000000 +Cu P +310.989800000000 1.0000000 +Cu P +133.354200000000 1.0000000 +Cu P +61.725930000000 1.0000000 +Cu P +30.004980000000 1.0000000 +Cu P +15.137720000000 1.0000000 +Cu P +7.776631000000 1.0000000 +Cu P +4.118344000000 1.0000000 +Cu P +2.308633000000 1.0000000 +Cu P +1.382120000000 1.0000000 +Cu P +0.736779000000 1.0000000 +Cu P +0.314988900000 1.0000000 +Cu D +312.817300000000 1.0000000 +Cu D +88.135560000000 1.0000000 +Cu D +32.228440000000 1.0000000 +Cu D +13.186590000000 1.0000000 +Cu D +5.729524000000 1.0000000 +Cu D +2.501917000000 1.0000000 +Cu D +1.055047000000 1.0000000 +Cu D +0.415686500000 1.0000000 +Cu D +0.147854700000 1.0000000 +# Polarization using Def2-TZVPP +Cu D +0.0850000 1.0000000 +Cu F +1.2090000 1.0000000 +Cu F +4.9360000 1.0000000 +Cu G +3.2450000 1.0000000 +#BASIS SET from Hirao et al +I S +1350761000.000000 1.0000000 +I S +140741000.000000 1.0000000 +I S +23304840.000000 1.0000000 +I S +4881740.000000 1.0000000 +I S +1211491.000000 1.0000000 +I S +346880.400000 1.0000000 +I S +110907.500000 1.0000000 +I S +38854.140000 1.0000000 +I S +14707.510000 1.0000000 +I S +5940.218000 1.0000000 +I S +2537.545000 1.0000000 +I S +1132.650000 1.0000000 +I S +524.297100 1.0000000 +I S +249.559400 1.0000000 +I S +111.315100 1.0000000 +I S +55.110580 1.0000000 +I S +27.496280 1.0000000 +I S +13.209670 1.0000000 +I S +6.707741 1.0000000 +I S +2.767991 1.0000000 +I S +1.299252 1.0000000 +I S +0.324232 1.0000000 +I S +0.125806 1.0000000 +I P +1560129.000000 1.0000000 +I P +221656.900000 1.0000000 +I P +48283.240000 1.0000000 +I P +13753.130000 1.0000000 +I P +4719.456000 1.0000000 +I P +1833.018000 1.0000000 +I P +777.296300 1.0000000 +I P +352.848500 1.0000000 +I P +168.532300 1.0000000 +I P +83.534380 1.0000000 +I P +42.271890 1.0000000 +I P +21.131020 1.0000000 +I P +10.787440 1.0000000 +I P +5.445647 1.0000000 +I P +2.673281 1.0000000 +I P +1.264640 1.0000000 +I P +0.482849 1.0000000 +I P +0.202309 1.0000000 +I P +0.078017 1.0000000 +I D +2857.115000 1.0000000 +I D +806.613100 1.0000000 +I D +306.287000 1.0000000 +I D +135.031500 1.0000000 +I D +64.765720 1.0000000 +I D +32.410230 1.0000000 +I D +16.533210 1.0000000 +I D +8.570267 1.0000000 +I D +4.389750 1.0000000 +I D +2.156563 1.0000000 +I D +1.010649 1.0000000 +I D +0.420592 1.0000000 +# polarization etc for iodine +I D +0.17000000000 1.0000000 +I F +0.44141808 1.0000000 +I F +2.1800000 1.0000000 +End + +charge 0 +property +efieldgradZ4 +end + +relativistic +zora on +zora:cutoff_EFG 1d-8 +zora:cutoff 1d-30 +end + +# set dft:no_prune T +set dft:tol_rho 1d-30 +set dft:job_grid_acc 1d-20 + +dft +grid xfine +xc becke88 lyp +convergence energy 1e-8 diis 40 ncyds 40 damp 90 nolevelshifting rabuck 5 +iterations 500 +end + +task dft property diff --git a/QA/tests/cui_hiraobs/cui_hiraobs.out b/QA/tests/cui_hiraobs/cui_hiraobs.out new file mode 100644 index 0000000000..3c54e8fd82 --- /dev/null +++ b/QA/tests/cui_hiraobs/cui_hiraobs.out @@ -0,0 +1,1457 @@ + argument 1 = cui_hiraobs.nw + + + +============================== echo of input deck ============================== + +echo + +start cui_hiraobs +title cui_hiraobs + +memory total 800 stack 400 heap 50 global 350 mb + +geometry noautoz units angstrom nocenter +symmetry c1 +Cu 0.00000000 0.00000000 -2.328324 +I 0.00000000 0.00000000 0.01000 +end + +BASIS "ao basis" PRINT spherical +#BASIS SET from Hirao et al +Cu S +67793730.000000000000 1.0000000 +Cu S +7402227.000000000000 1.0000000 +Cu S +1308011.000000000000 1.0000000 +Cu S +300535.799999999988 1.0000000 +Cu S +82258.000000000000 1.0000000 +Cu S +25879.869999999999 1.0000000 +Cu S +8976.531000000001 1.0000000 +Cu S +3367.565000000000 1.0000000 +Cu S +1342.896000000000 1.0000000 +Cu S +564.183100000000 1.0000000 +Cu S +248.112300000000 1.0000000 +Cu S +113.002600000000 1.0000000 +Cu S +52.547730000000 1.0000000 +Cu S +23.161700000000 1.0000000 +Cu S +10.756720000000 1.0000000 +Cu S +4.642396000000 1.0000000 +Cu S +2.077993000000 1.0000000 +Cu S +0.851883500000 1.0000000 +Cu S +0.115475400000 1.0000000 +Cu S +0.040529830000 1.0000000 +Cu P +51547.639999999999 1.0000000 +Cu P +8852.146000000001 1.0000000 +Cu P +2388.721000000000 1.0000000 +Cu P +804.805200000000 1.0000000 +Cu P +310.989800000000 1.0000000 +Cu P +133.354200000000 1.0000000 +Cu P +61.725930000000 1.0000000 +Cu P +30.004980000000 1.0000000 +Cu P +15.137720000000 1.0000000 +Cu P +7.776631000000 1.0000000 +Cu P +4.118344000000 1.0000000 +Cu P +2.308633000000 1.0000000 +Cu P +1.382120000000 1.0000000 +Cu P +0.736779000000 1.0000000 +Cu P +0.314988900000 1.0000000 +Cu D +312.817300000000 1.0000000 +Cu D +88.135560000000 1.0000000 +Cu D +32.228440000000 1.0000000 +Cu D +13.186590000000 1.0000000 +Cu D +5.729524000000 1.0000000 +Cu D +2.501917000000 1.0000000 +Cu D +1.055047000000 1.0000000 +Cu D +0.415686500000 1.0000000 +Cu D +0.147854700000 1.0000000 +# Polarization using Def2-TZVPP +Cu D +0.0850000 1.0000000 +Cu F +1.2090000 1.0000000 +Cu F +4.9360000 1.0000000 +Cu G +3.2450000 1.0000000 +#BASIS SET from Hirao et al +I S +1350761000.000000 1.0000000 +I S +140741000.000000 1.0000000 +I S +23304840.000000 1.0000000 +I S +4881740.000000 1.0000000 +I S +1211491.000000 1.0000000 +I S +346880.400000 1.0000000 +I S +110907.500000 1.0000000 +I S +38854.140000 1.0000000 +I S +14707.510000 1.0000000 +I S +5940.218000 1.0000000 +I S +2537.545000 1.0000000 +I S +1132.650000 1.0000000 +I S +524.297100 1.0000000 +I S +249.559400 1.0000000 +I S +111.315100 1.0000000 +I S +55.110580 1.0000000 +I S +27.496280 1.0000000 +I S +13.209670 1.0000000 +I S +6.707741 1.0000000 +I S +2.767991 1.0000000 +I S +1.299252 1.0000000 +I S +0.324232 1.0000000 +I S +0.125806 1.0000000 +I P +1560129.000000 1.0000000 +I P +221656.900000 1.0000000 +I P +48283.240000 1.0000000 +I P +13753.130000 1.0000000 +I P +4719.456000 1.0000000 +I P +1833.018000 1.0000000 +I P +777.296300 1.0000000 +I P +352.848500 1.0000000 +I P +168.532300 1.0000000 +I P +83.534380 1.0000000 +I P +42.271890 1.0000000 +I P +21.131020 1.0000000 +I P +10.787440 1.0000000 +I P +5.445647 1.0000000 +I P +2.673281 1.0000000 +I P +1.264640 1.0000000 +I P +0.482849 1.0000000 +I P +0.202309 1.0000000 +I P +0.078017 1.0000000 +I D +2857.115000 1.0000000 +I D +806.613100 1.0000000 +I D +306.287000 1.0000000 +I D +135.031500 1.0000000 +I D +64.765720 1.0000000 +I D +32.410230 1.0000000 +I D +16.533210 1.0000000 +I D +8.570267 1.0000000 +I D +4.389750 1.0000000 +I D +2.156563 1.0000000 +I D +1.010649 1.0000000 +I D +0.420592 1.0000000 +# polarization etc for iodine +I D +0.17000000000 1.0000000 +I F +0.44141808 1.0000000 +I F +2.1800000 1.0000000 +End + +charge 0 +property +efieldgradZ4 +end + +relativistic +zora on +zora:cutoff_EFG 1d-8 +zora:cutoff 1d-30 +end + +# set dft:no_prune T +set dft:tol_rho 1d-30 +set dft:job_grid_acc 1d-20 + +dft +grid xfine +xc becke88 lyp +convergence energy 1e-8 diis 40 ncyds 40 damp 90 nolevelshifting rabuck 5 +iterations 500 +end + +task dft property +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2010 + 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 + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Mon Nov 7 17:50:45 2011 + + compiled = Mon_Nov_07_17:49:47_2011 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + input = cui_hiraobs.nw + prefix = cui_hiraobs. + data base = ./cui_hiraobs.db + status = startup + nproc = 4 + time left = -1s + + + + 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 + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + cui_hiraobs + ----------- + ncenter= 2 + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + 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 Cu 29.0000 0.00000000 0.00000000 -2.32832400 + 2 I 53.0000 0.00000000 0.00000000 0.01000000 + + Atomic Mass + ----------- + + Cu 62.929800 + I 126.900400 + + + Effective nuclear repulsion energy (a.u.) 347.8326492447 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -126.5953820325 + + + XYZ format geometry + ------------------- + 2 + geometry + Cu 0.00000000 0.00000000 -2.32832400 + I 0.00000000 0.00000000 0.01000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 I | 1 Cu | 4.41879 | 2.33832 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (spherical) + ----- + Cu (Copper) + ----------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.77937300E+07 1.000000 + + 2 S 7.40222700E+06 1.000000 + + 3 S 1.30801100E+06 1.000000 + + 4 S 3.00535800E+05 1.000000 + + 5 S 8.22580000E+04 1.000000 + + 6 S 2.58798700E+04 1.000000 + + 7 S 8.97653100E+03 1.000000 + + 8 S 3.36756500E+03 1.000000 + + 9 S 1.34289600E+03 1.000000 + + 10 S 5.64183100E+02 1.000000 + + 11 S 2.48112300E+02 1.000000 + + 12 S 1.13002600E+02 1.000000 + + 13 S 5.25477300E+01 1.000000 + + 14 S 2.31617000E+01 1.000000 + + 15 S 1.07567200E+01 1.000000 + + 16 S 4.64239600E+00 1.000000 + + 17 S 2.07799300E+00 1.000000 + + 18 S 8.51883500E-01 1.000000 + + 19 S 1.15475400E-01 1.000000 + + 20 S 4.05298300E-02 1.000000 + + 21 P 5.15476400E+04 1.000000 + + 22 P 8.85214600E+03 1.000000 + + 23 P 2.38872100E+03 1.000000 + + 24 P 8.04805200E+02 1.000000 + + 25 P 3.10989800E+02 1.000000 + + 26 P 1.33354200E+02 1.000000 + + 27 P 6.17259300E+01 1.000000 + + 28 P 3.00049800E+01 1.000000 + + 29 P 1.51377200E+01 1.000000 + + 30 P 7.77663100E+00 1.000000 + + 31 P 4.11834400E+00 1.000000 + + 32 P 2.30863300E+00 1.000000 + + 33 P 1.38212000E+00 1.000000 + + 34 P 7.36779000E-01 1.000000 + + 35 P 3.14988900E-01 1.000000 + + 36 D 3.12817300E+02 1.000000 + + 37 D 8.81355600E+01 1.000000 + + 38 D 3.22284400E+01 1.000000 + + 39 D 1.31865900E+01 1.000000 + + 40 D 5.72952400E+00 1.000000 + + 41 D 2.50191700E+00 1.000000 + + 42 D 1.05504700E+00 1.000000 + + 43 D 4.15686500E-01 1.000000 + + 44 D 1.47854700E-01 1.000000 + + 45 D 8.50000000E-02 1.000000 + + 46 F 1.20900000E+00 1.000000 + + 47 F 4.93600000E+00 1.000000 + + 48 G 3.24500000E+00 1.000000 + + I (Iodine) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.35076100E+09 1.000000 + + 2 S 1.40741000E+08 1.000000 + + 3 S 2.33048400E+07 1.000000 + + 4 S 4.88174000E+06 1.000000 + + 5 S 1.21149100E+06 1.000000 + + 6 S 3.46880400E+05 1.000000 + + 7 S 1.10907500E+05 1.000000 + + 8 S 3.88541400E+04 1.000000 + + 9 S 1.47075100E+04 1.000000 + + 10 S 5.94021800E+03 1.000000 + + 11 S 2.53754500E+03 1.000000 + + 12 S 1.13265000E+03 1.000000 + + 13 S 5.24297100E+02 1.000000 + + 14 S 2.49559400E+02 1.000000 + + 15 S 1.11315100E+02 1.000000 + + 16 S 5.51105800E+01 1.000000 + + 17 S 2.74962800E+01 1.000000 + + 18 S 1.32096700E+01 1.000000 + + 19 S 6.70774100E+00 1.000000 + + 20 S 2.76799100E+00 1.000000 + + 21 S 1.29925200E+00 1.000000 + + 22 S 3.24232000E-01 1.000000 + + 23 S 1.25806000E-01 1.000000 + + 24 P 1.56012900E+06 1.000000 + + 25 P 2.21656900E+05 1.000000 + + 26 P 4.82832400E+04 1.000000 + + 27 P 1.37531300E+04 1.000000 + + 28 P 4.71945600E+03 1.000000 + + 29 P 1.83301800E+03 1.000000 + + 30 P 7.77296300E+02 1.000000 + + 31 P 3.52848500E+02 1.000000 + + 32 P 1.68532300E+02 1.000000 + + 33 P 8.35343800E+01 1.000000 + + 34 P 4.22718900E+01 1.000000 + + 35 P 2.11310200E+01 1.000000 + + 36 P 1.07874400E+01 1.000000 + + 37 P 5.44564700E+00 1.000000 + + 38 P 2.67328100E+00 1.000000 + + 39 P 1.26464000E+00 1.000000 + + 40 P 4.82849000E-01 1.000000 + + 41 P 2.02309000E-01 1.000000 + + 42 P 7.80170000E-02 1.000000 + + 43 D 2.85711500E+03 1.000000 + + 44 D 8.06613100E+02 1.000000 + + 45 D 3.06287000E+02 1.000000 + + 46 D 1.35031500E+02 1.000000 + + 47 D 6.47657200E+01 1.000000 + + 48 D 3.24102300E+01 1.000000 + + 49 D 1.65332100E+01 1.000000 + + 50 D 8.57026700E+00 1.000000 + + 51 D 4.38975000E+00 1.000000 + + 52 D 2.15656300E+00 1.000000 + + 53 D 1.01064900E+00 1.000000 + + 54 D 4.20592000E-01 1.000000 + + 55 D 1.70000000E-01 1.000000 + + 56 F 4.41418080E-01 1.000000 + + 57 F 2.18000000E+00 1.000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Cu user specified 48 138 20s15p10d2f1g + I user specified 57 159 23s19p13d2f + + + NWChem Property Module + ---------------------- + + + cui_hiraobs + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + cui_hiraobs + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 82 + Alpha electrons : 41 + Beta electrons : 41 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 500 + AO basis - number of functions: 297 + number of shells: 105 + 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 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Cu 1.35 160 14.0 1454 + I 1.40 205 15.0 1454 + Grid pruning is: on + Number of quadrature shells: 365 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 40 stored Fock matrices. + + Damping(90%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 40 iters + + Smearing applied: 0.10D-02 (hartree) + + Screening Tolerance Information + ------------------------------- + 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 + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -8556.92074230 + + Read atomic ZORA corrections from ./cui_hiraobs.zora_sf + + dft_zora_read: failed to open./cui_hiraobs.zora_sf + Generating atomic ZORA corrections + ---------------------------------- + + In dft_scf:: zora:Knucl= F + dft_scf: ofinite= F + + Grid_pts file = ./cui_hiraobs.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 49 Max. recs in file = 132584 + + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 + + Wrote atomic ZORA corrections to ./cui_hiraobs.zora_sf + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -8556.92074230 + + Non-variational initial energy + ------------------------------ + + Total energy = -8556.856124 + 1-e energy = -12487.666429 + 2-e energy = 3582.977656 + HOMO = -0.362248 + LUMO = -0.140285 + + Time after variat. SCF: 42.3 + Time prior to 1st pass: 42.3 + + Integral file = ./cui_hiraobs.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 32766 + Max. records in memory = 0 Max. records in file = 24855 + No. of bits per label = 16 No. of bits per value = 64 + + + #quartets = 5.808D+06 #integrals = 4.159D+07 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 3 moved= 8 time= 0.1 + + Integrated density 82.000005910356 + deviates from requested grid accuracy 0.10E-19 + sigma= .10D-05 eFermi= 0.05480 T*S= -1.13E-06 nel(1)= 82.00 nel( + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 5.94 5944848 + Stack Space remaining (MW): 52.25 52250443 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=90,ls=0.0,diis 1 -8833.2407578408 -9.18D+03 2.11D-02 9.43D+06 57.4 + Integrated density 82.000000078152 + deviates from requested grid accuracy 0.10E-19 + sigma= .23D+00 eFermi= -1.17795 T*S= -1.11E-01 nel(1)= 82.00 nel( + d=90,ls=0.0,diis 2 -8838.6762484910 -5.44D+00 4.37D-02 7.64D+06 61.3 + Integrated density 82.000000078113 + deviates from requested grid accuracy 0.10E-19 + sigma= .39D+00 eFermi= -0.40414 T*S= -3.05E+00 nel(1)= 82.00 nel( + d= 0,ls=0.0,diis 3 -8844.8691936298 -6.19D+00 1.85D-02 6.19D+06 65.0 + Integrated density 82.000000077077 + deviates from requested grid accuracy 0.10E-19 + sigma= .11D-01 eFermi= -0.33305 T*S= -1.63E-02 nel(1)= 82.00 nel( + d= 0,ls=0.0,diis 4 -8879.7188597243 -3.48D+01 2.49D-02 1.08D+02 68.7 + Integrated density 82.000000075061 + deviates from requested grid accuracy 0.10E-19 + sigma= .11D-01 eFermi= -0.27911 T*S= 0.00E+00 nel(1)= 82.00 nel( + d= 0,ls=0.0,diis 5 -8878.1614726585 1.56D+00 2.15D-02 1.11D+02 72.5 + Integrated density 82.000000075117 + deviates from requested grid accuracy 0.10E-19 + sigma= .18D-02 eFermi= -0.12867 T*S= -1.99E-03 nel(1)= 82.00 nel( + d= 0,ls=0.0,diis 6 -8885.1628949509 -7.00D+00 1.54D-02 1.76D+01 77.2 + Integrated density 82.000000072834 + deviates from requested grid accuracy 0.10E-19 + sigma= .69D-03 eFermi= -0.13113 T*S= 0.00E+00 nel(1)= 82.00 nel( + d= 0,ls=0.0,diis 7 -8884.4532284430 7.10D-01 1.44D-02 6.85D+00 80.9 + Integrated density 82.000000074549 + deviates from requested grid accuracy 0.10E-19 + sigma= .13D-03 eFermi= -0.11211 T*S= 0.00E+00 nel(1)= 82.00 nel( + d= 0,ls=0.0,diis 8 -8885.6892670277 -1.24D+00 1.78D-03 1.29D+00 84.6 + Integrated density 82.000000074100 + deviates from requested grid accuracy 0.10E-19 + sigma= .21D-03 eFermi= -0.14390 T*S= 0.00E+00 nel(1)= 82.00 nel( + d= 0,ls=0.0,diis 9 -8885.6539959312 3.53D-02 8.89D-04 2.11D+00 88.2 + Integrated density 82.000000074344 + deviates from requested grid accuracy 0.10E-19 + sigma= .64D-04 eFermi= -0.14284 T*S= 0.00E+00 nel(1)= 82.00 nel( + d= 0,ls=0.0,diis 10 -8885.7330271299 -7.90D-02 1.25D-03 6.45D-01 91.9 + Integrated density 82.000000074338 + deviates from requested grid accuracy 0.10E-19 + sigma= .51D-06 eFermi= -0.14327 T*S= 0.00E+00 nel(1)= 82.00 nel( + d= 0,ls=0.0,diis 11 -8885.7710403112 -3.80D-02 1.97D-04 5.13D-03 95.6 + Integrated density 82.000000074388 + deviates from requested grid accuracy 0.10E-19 + sigma= .15D-06 eFermi= -0.14253 T*S= 0.00E+00 nel(1)= 82.00 nel( + d= 0,ls=0.0,diis 12 -8885.7713702888 -3.30D-04 9.38D-05 1.50D-03 99.2 + Integrated density 82.000000074362 + deviates from requested grid accuracy 0.10E-19 + sigma= .46D-07 eFermi= -0.14238 T*S= 0.00E+00 nel(1)= 82.00 nel( + d= 0,ls=0.0,diis 13 -8885.7714257254 -5.54D-05 3.96D-05 4.64D-04 102.9 + Integrated density 82.000000074365 + deviates from requested grid accuracy 0.10E-19 + sigma= .47D-08 eFermi= -0.14253 T*S= 0.00E+00 nel(1)= 82.00 nel( + d= 0,ls=0.0,diis 14 -8885.7714564044 -3.07D-05 5.16D-06 4.68D-05 106.6 + Integrated density 82.000000074366 + deviates from requested grid accuracy 0.10E-19 + d= 0,ls=0.0,diis 15 -8885.7714582353 -1.83D-06 7.85D-07 5.81D-06 110.2 + Integrated density 82.000000074367 + deviates from requested grid accuracy 0.10E-19 + d= 0,ls=0.0,diis 16 -8885.7714583976 -1.62D-07 1.79D-06 2.00D-06 113.9 + Integrated density 82.000000074367 + deviates from requested grid accuracy 0.10E-19 + d= 0,ls=0.0,diis 17 -8885.7714585119 -1.14D-07 1.70D-07 1.81D-08 117.5 + Integrated density 82.000000074367 + deviates from requested grid 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. + d= 0,ls=0.0,diis 18 -8885.7714585128 -8.82D-10 3.13D-08 9.82D-10 121.2 + + Commencing ZORA Property Calculations + ------------------------------------- + +(nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) + ==> nlist= 2 +xyz_EFG( 1)=( 0.00000000, 0.00000000, -4.39989437) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 4, 1, 1, 1, 1)=( -0.30722378, -0.30722378) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 4, 1, 2, 1, 2)=( -0.30722371, -0.30722371) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 4, 1, 3, 1, 3)=( 0.61444749, 0.61444749) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 4, 1, 4, 1, 4)=( 0.00000001, 0.00000001) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 4, 1, 5, 1, 5)=( -0.00000008, -0.00000008) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 4, 1, 6, 1, 6)=( 0.00000025, 0.00000025) +xyz_EFG( 2)=( 0.00000000, 0.00000000, 0.01889726) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 4, 2, 1, 1, 7)=( 3.84509309, 3.84509309) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 4, 2, 2, 1, 8)=( 3.84509309, 3.84509309) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 4, 2, 3, 1, 9)=( -7.69018618, -7.69018618) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 4, 2, 4, 1, 10)=( -0.00000119, -0.00000119) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 4, 2, 5, 1, 11)=( -0.00000009, -0.00000009) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 4, 2, 6, 1, 12)=( 0.00000004, 0.00000004) +xyz_EFG( 1)=( 0.00000000, 0.00000000, -4.39989437) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 3, 1, 1, 1, 13)=( 0.00916932, 0.00916932) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 3, 1, 2, 1, 14)=( 0.00916932, 0.00916932) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 3, 1, 3, 1, 15)=( -0.01833863, -0.01833863) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 3, 1, 4, 1, 16)=( 0.00000000, 0.00000000) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 3, 1, 5, 1, 17)=( 0.00000000, 0.00000000) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 3, 1, 6, 1, 18)=( 0.00000000, 0.00000000) +xyz_EFG( 2)=( 0.00000000, 0.00000000, 0.01889726) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 3, 2, 1, 1, 19)=( -0.18019067, -0.18019067) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 3, 2, 2, 1, 20)=( -0.18019067, -0.18019067) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 3, 2, 3, 1, 21)=( 0.36038134, 0.36038134) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 3, 2, 4, 1, 22)=( 0.00000003, 0.00000003) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 3, 2, 5, 1, 23)=( 0.00000000, 0.00000000) + Integrated density 82.000000078661 + deviates from requested grid accuracy 0.10E-19 +zora-efg( 3, 2, 6, 1, 24)=( -0.00000001, -0.00000001) + + Wrote ZORA EFGZ4 data to ./cui_hiraobs.zora_efgz4 + + + + Total DFT energy = -8885.771458512825 + One electron energy = -12868.393213755287 + Coulomb energy = 3885.808492720145 + Exchange-Corr. energy = -251.019386722413 + Nuclear repulsion energy = 347.832649244731 + + Scaling correction = 115.971492775399 + + Numeric. integr. density = 82.000000074367 + + Total iterative time = 638.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 31 Occ=2.000000D+00 E=-1.790703D+00 + MO Center= 5.2D-10, 6.9D-10, 9.6D-03, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 268 0.408901 2 I d 2 273 0.306254 2 I d 2 + 263 0.251907 2 I d 2 264 0.197550 2 I d -2 + + Vector 32 Occ=2.000000D+00 E=-1.790703D+00 + MO Center= 1.9D-10, 1.1D-09, 9.6D-03, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.408901 2 I d -2 269 0.306254 2 I d -2 + 259 0.251907 2 I d -2 268 -0.197550 2 I d 2 + + Vector 33 Occ=2.000000D+00 E=-6.078253D-01 + MO Center= 2.0D-08, 5.8D-08, -1.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 0.812411 2 I s 159 -0.553047 2 I s + 158 -0.493108 2 I s 161 0.454726 2 I s + 157 0.326388 2 I s 156 0.256639 2 I s + + Vector 34 Occ=2.000000D+00 E=-2.973640D-01 + MO Center= 7.6D-09, 2.5D-08, -8.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 215 0.396866 2 I pz 19 -0.326479 1 Cu s + 212 0.255539 2 I pz 206 -0.210687 2 I pz + 17 0.164735 1 Cu s 93 -0.159432 1 Cu d 0 + 161 0.155255 2 I s 98 -0.154043 1 Cu d 0 + 218 0.153531 2 I pz + + Vector 35 Occ=2.000000D+00 E=-2.549524D-01 + MO Center= -3.6D-09, 2.5D-09, -1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 214 0.213152 2 I py 92 0.199984 1 Cu d -1 + 97 0.189254 1 Cu d -1 213 0.186545 2 I px + 94 -0.175021 1 Cu d 1 99 -0.165630 1 Cu d 1 + 87 0.156500 1 Cu d -1 102 0.150298 1 Cu d -1 + + Vector 36 Occ=2.000000D+00 E=-2.549524D-01 + MO Center= 6.6D-09, 7.8D-09, -1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 213 0.213152 2 I px 94 -0.199984 1 Cu d 1 + 99 -0.189254 1 Cu d 1 214 -0.186545 2 I py + 92 -0.175021 1 Cu d -1 97 -0.165630 1 Cu d -1 + 89 -0.156500 1 Cu d 1 104 -0.150298 1 Cu d 1 + + Vector 37 Occ=2.000000D+00 E=-2.305055D-01 + MO Center= 1.5D-09, 2.8D-09, -2.3D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.321492 1 Cu d 2 100 0.304414 1 Cu d 2 + 90 0.252342 1 Cu d 2 105 0.231953 1 Cu d 2 + + Vector 38 Occ=2.000000D+00 E=-2.305055D-01 + MO Center= 2.3D-09, 2.9D-09, -2.3D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 0.321492 1 Cu d -2 96 0.304414 1 Cu d -2 + 86 0.252342 1 Cu d -2 101 0.231953 1 Cu d -2 + + Vector 39 Occ=2.000000D+00 E=-2.269394D-01 + MO Center= 8.8D-09, 1.8D-08, -2.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.356905 1 Cu s 93 -0.271970 1 Cu d 0 + 98 -0.255725 1 Cu d 0 88 -0.212601 1 Cu d 0 + 103 -0.200715 1 Cu d 0 215 -0.180885 2 I pz + 17 -0.155090 1 Cu s + + Vector 40 Occ=2.000000D+00 E=-2.050529D-01 + MO Center= 1.7D-08, 1.3D-08, -7.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 213 0.315469 2 I px 214 -0.311150 2 I py + 216 0.233845 2 I px 217 -0.230644 2 I py + 210 0.193994 2 I px 211 -0.191339 2 I py + 204 -0.161332 2 I px 205 0.159124 2 I py + + Vector 41 Occ=2.000000D+00 E=-2.050529D-01 + MO Center= -1.6D-08, -1.9D-09, -7.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 214 0.315469 2 I py 213 0.311150 2 I px + 217 0.233845 2 I py 216 0.230644 2 I px + 211 0.193994 2 I py 210 0.191339 2 I px + 205 -0.161332 2 I py 204 -0.159124 2 I px + + Vector 42 Occ=0.000000D+00 E=-1.407520D-01 + MO Center= 1.1D-08, 3.0D-08, -2.3D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.735485 1 Cu s 20 0.530764 1 Cu s + 161 -0.485181 2 I s 215 0.384263 2 I pz + 218 0.355523 2 I pz 17 -0.189474 1 Cu s + 65 -0.150541 1 Cu pz + + Vector 43 Occ=0.000000D+00 E= 6.040617D-02 + MO Center= -1.0D-08, -6.6D-08, -2.4D+00, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.763890 1 Cu s 19 -1.722938 1 Cu s + 161 -0.404237 2 I s 113 0.309637 1 Cu d 0 + 18 0.208824 1 Cu s 17 0.185864 1 Cu s + 281 -0.151274 2 I d 0 + + Vector 44 Occ=0.000000D+00 E= 6.887449D-02 + MO Center= -1.8D-08, 5.9D-08, -2.5D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.868287 1 Cu d 1 216 0.812125 2 I px + 112 0.598673 1 Cu d -1 217 -0.559950 2 I py + 63 0.547992 1 Cu px 213 -0.468981 2 I px + 282 0.423863 2 I d 1 60 -0.416244 1 Cu px + 64 -0.377834 1 Cu py 54 -0.337996 1 Cu px + + Vector 45 Occ=0.000000D+00 E= 6.887449D-02 + MO Center= 6.4D-08, 1.1D-07, -2.5D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.868287 1 Cu d -1 217 -0.812125 2 I py + 114 -0.598673 1 Cu d 1 216 -0.559950 2 I px + 64 -0.547992 1 Cu py 214 0.468981 2 I py + 280 0.423863 2 I d -1 61 0.416244 1 Cu py + 63 -0.377834 1 Cu px 55 0.337997 1 Cu py + + Vector 46 Occ=0.000000D+00 E= 9.299796D-02 + MO Center= 8.0D-09, 1.9D-08, -2.7D+00, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 1.242851 1 Cu d 0 161 -1.059318 2 I s + 160 0.716275 2 I s 19 0.388719 1 Cu s + 108 -0.304438 1 Cu d 0 159 -0.283119 2 I s + 20 -0.224404 1 Cu s 65 -0.223021 1 Cu pz + 215 0.221454 2 I pz 212 -0.212454 2 I pz + + Vector 47 Occ=0.000000D+00 E= 1.222665D-01 + MO Center= -1.3D-08, -3.0D-08, -1.9D+00, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.960542 1 Cu d -2 115 0.853821 1 Cu d 2 + 106 -0.407489 1 Cu d -2 110 -0.362215 1 Cu d 2 + 279 0.221618 2 I d -2 283 0.196995 2 I d 2 + + Vector 48 Occ=0.000000D+00 E= 1.222665D-01 + MO Center= -1.0D-08, -3.1D-08, -1.9D+00, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.960542 1 Cu d 2 111 -0.853821 1 Cu d -2 + 110 -0.407489 1 Cu d 2 106 0.362215 1 Cu d -2 + 283 0.221618 2 I d 2 279 -0.196995 2 I d -2 + + Vector 49 Occ=0.000000D+00 E= 1.532138D-01 + MO Center= 2.0D-06, 2.7D-06, -1.3D+00, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.909896 1 Cu d -1 114 -0.668453 1 Cu d 1 + 280 -0.454867 2 I d -1 217 -0.424450 2 I py + 107 -0.401581 1 Cu d -1 64 0.338039 1 Cu py + 282 0.334167 2 I d 1 216 -0.311821 2 I px + 109 0.295020 1 Cu d 1 61 -0.250582 1 Cu py + + Vector 50 Occ=0.000000D+00 E= 1.532138D-01 + MO Center= 3.0D-08, -6.3D-09, -1.3D+00, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.909896 1 Cu d 1 112 0.668453 1 Cu d -1 + 282 -0.454867 2 I d 1 216 0.424450 2 I px + 109 -0.401581 1 Cu d 1 63 -0.338039 1 Cu px + 280 -0.334167 2 I d -1 217 -0.311821 2 I py + 107 -0.295020 1 Cu d -1 60 0.250582 1 Cu px + + Vector 51 Occ=0.000000D+00 E= 1.534762D-01 + MO Center= -2.0D-06, -2.6D-06, 5.4D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 218 1.574301 2 I pz 215 -1.311310 2 I pz + 20 0.533449 1 Cu s 113 0.521468 1 Cu d 0 + 108 -0.454873 1 Cu d 0 160 -0.432638 2 I s + 281 0.294048 2 I d 0 65 0.260248 1 Cu pz + 206 0.221320 2 I pz 159 0.178904 2 I s + + Vector 52 Occ=0.000000D+00 E= 1.830874D-01 + MO Center= 1.1D-08, -3.9D-08, -3.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 214 1.182965 2 I py 217 -1.108816 2 I py + 112 -0.624750 1 Cu d -1 213 -0.467897 2 I px + 216 0.438569 2 I px 107 0.306058 1 Cu d -1 + 280 -0.252333 2 I d -1 114 -0.247107 1 Cu d 1 + 205 -0.237873 2 I py 64 0.209463 1 Cu py + + Vector 53 Occ=0.000000D+00 E= 1.830874D-01 + MO Center= -2.9D-08, -1.8D-08, -3.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 213 1.182965 2 I px 216 -1.108816 2 I px + 114 0.624750 1 Cu d 1 214 0.467897 2 I py + 217 -0.438569 2 I py 109 -0.306058 1 Cu d 1 + 282 0.252333 2 I d 1 112 -0.247107 1 Cu d -1 + 204 -0.237873 2 I px 63 0.209463 1 Cu px + + Vector 54 Occ=0.000000D+00 E= 2.450989D-01 + MO Center= -7.9D-09, -1.6D-08, -8.4D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.393600 1 Cu s 281 -1.091161 2 I d 0 + 218 1.049681 2 I pz 113 -0.912455 1 Cu d 0 + 20 -0.872001 1 Cu s 161 0.722419 2 I s + 160 -0.610117 2 I s 108 0.580151 1 Cu d 0 + 215 -0.562014 2 I pz 159 0.249290 2 I s + + Vector 55 Occ=0.000000D+00 E= 2.469039D-01 + MO Center= -3.4D-09, -5.8D-09, -5.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 279 0.768546 2 I d -2 283 0.713940 2 I d 2 + 111 -0.563917 1 Cu d -2 115 -0.523850 1 Cu d 2 + 106 0.194072 1 Cu d -2 110 0.180283 1 Cu d 2 + + Vector 56 Occ=0.000000D+00 E= 2.469039D-01 + MO Center= -4.1D-09, -6.4D-09, -5.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 283 0.768546 2 I d 2 279 -0.713940 2 I d -2 + 115 -0.563917 1 Cu d 2 111 0.523850 1 Cu d -2 + 110 0.194072 1 Cu d 2 106 -0.180283 1 Cu d -2 + + Vector 57 Occ=0.000000D+00 E= 3.286290D-01 + MO Center= -1.1D-09, -7.8D-10, -1.5D+00, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 1.808158 2 I s 113 -1.546679 1 Cu d 0 + 108 1.366291 1 Cu d 0 161 -1.253204 2 I s + 218 0.698876 2 I pz 159 -0.652874 2 I s + 215 -0.243564 2 I pz 65 -0.236424 1 Cu pz + 156 0.205702 2 I s 20 0.198711 1 Cu s + + Vector 58 Occ=0.000000D+00 E= 3.917805D-01 + MO Center= -7.1D-09, 8.4D-09, -1.8D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.327491 1 Cu px 114 -1.111538 1 Cu d 1 + 60 -0.933566 1 Cu px 216 -0.795822 2 I px + 57 0.759778 1 Cu px 282 -0.753823 2 I d 1 + 54 -0.683190 1 Cu px 109 0.678533 1 Cu d 1 + 64 0.404589 1 Cu py 112 0.338771 1 Cu d -1 + + Vector 59 Occ=0.000000D+00 E= 3.917805D-01 + MO Center= 9.2D-09, -5.6D-09, -1.8D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.327491 1 Cu py 112 1.111538 1 Cu d -1 + 61 -0.933566 1 Cu py 217 -0.795822 2 I py + 58 0.759778 1 Cu py 280 0.753823 2 I d -1 + 55 -0.683190 1 Cu py 107 -0.678533 1 Cu d -1 + 63 -0.404589 1 Cu px 114 0.338771 1 Cu d 1 + + Vector 60 Occ=0.000000D+00 E= 5.010601D-01 + MO Center= -6.3D-09, -1.8D-08, -2.3D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 2.295583 1 Cu d -2 111 -1.710588 1 Cu d -2 + 110 -0.439121 1 Cu d 2 101 -0.330959 1 Cu d -2 + 115 0.327218 1 Cu d 2 91 -0.159658 1 Cu d -2 + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -1.44595751 + + moments of inertia (a.u.) + ------------------ + 821.412075584353 0.000000000000 0.000000000000 + 0.000000000000 821.412075584353 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -41.000000 -41.000000 82.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000001 0.000000 0.000000 0.000000 + 1 0 0 1 -1.393750 62.600816 62.600816 -126.595382 + + 2 2 0 0 -31.552345 -15.776173 -15.776173 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -31.552345 -15.776173 -15.776173 0.000000 + 2 0 1 1 0.000001 0.000000 0.000000 0.000000 + 2 0 0 2 -20.061502 -290.746736 -290.746736 561.431971 + + +------------------------------------------------------------ +EAF file 18: "./cui_hiraobs.aoints.0" size=166199296 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 322 18 0 5376 5376 + data(b): 1.69e+08 9.44e+06 0.00e+00 2.82e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 1272 records with 0 large values + + + ZORA EFG-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 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 1 Cu 0.00000 0.00000 -4.39989 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.307064 0.307064 -0.614127 0.000000 0.000000 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.614127 0.307064 0.307064 0.000000 + + 0.000000 0.187025 0.982355 + 0.000000 0.982355 -0.187025 + 1.000000 0.000000 0.000000 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 2 I 0.00000 0.00000 0.01890 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 4.181211 4.181211 -8.362421 -0.000001 0.000000 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -8.362421 4.181212 4.181209 0.000000 + + 0.000000 -0.706719 0.707494 + 0.000000 0.707494 0.706719 + 1.000000 0.000000 0.000000 + + + ----------------------- + Electric field gradient + ----------------------- + + 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 + + nat_slc= 2 +In hnd_efgmap_z4:: atomnr( 1)= 1 +In hnd_efgmap_z4:: atomnr( 2)= 2 + + Read ZORA EFGZ4 data from ./cui_hiraobs.zora_efgz4 + +Atom( 1, 1)=( 0.00000000, 0.00000000, -4.39989437) +Atom( 2, 2)=( 0.00000000, 0.00000000, 0.01889726) +====> Electronic contribution to EFG in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ---------------------------------------------------------------------------------- + ANALYT(Cu)=( -0.30721483, -0.30721476, 0.61442959, 0.00000001, -0.00000008, 0.00000025) + NUMERI(Cu)=( -0.30722378, -0.30722371, 0.61444749, 0.00000001, -0.00000008, 0.00000025) + ANALYT(I )=( 3.84509600, 3.84509600, -7.69019200, -0.00000119, -0.00000009, 0.00000004) + NUMERI(I )=( 3.84509309, 3.84509309, -7.69018618, -0.00000119, -0.00000009, 0.00000004) +Atom( 1, 1)=( 0.00000000, 0.00000000, -4.39989437) +Atom( 2, 2)=( 0.00000000, 0.00000000, 0.01889726) +====> Electronic contribution to EFG in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ---------------------------------------------------------------------------------- +EFG-elec(Cu)=( -0.30573209, -0.30573202, 0.61146411, 0.00000001, -0.00000008, 0.00000025) +EFG-rhoS(Cu)=( 0.00916932, 0.00916932, -0.01833863, 0.00000000, 0.00000000, 0.00000000) +EFG-tot (Cu)=( -0.29656277, -0.29656270, 0.59312548, 0.00000002, -0.00000008, 0.00000024) +EFG-elec(I )=( 3.84435042, 3.84435042, -7.68870083, -0.00000119, -0.00000009, 0.00000004) +EFG-rhoS(I )=( -0.18019067, -0.18019067, 0.36038134, 0.00000003, 0.00000000, -0.00000001) +EFG-tot (I )=( 3.66415974, 3.66415975, -7.32831949, -0.00000116, -0.00000009, 0.00000003) + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 1 Cu 0.00000 0.00000 -4.39989 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.317716 0.317716 -0.635431 0.000000 0.000000 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.635431 0.317716 0.317716 0.000000 + + 0.000000 0.197772 0.980248 + 0.000000 0.980248 -0.197772 + 1.000000 0.000000 0.000000 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 2 I 0.00000 0.00000 0.01890 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 4.000274 4.000274 -8.000549 -0.000001 0.000000 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -8.000549 4.000276 4.000273 0.000000 + + 0.000000 -0.706723 0.707490 + 0.000000 0.707490 0.706723 + 1.000000 0.000000 0.000000 + + + Task times cpu: 681.7s wall: 698.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + array 0 => double precision sf 1(297,297), handle: -987 + array 1 => double precision g_Cifull(297), handle: -905 + array 2 => double precision orbs dens(297,297), handle: -901 + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 511 507 1.76e+06 1.78e+04 3675 0 0 0 +number of processes/call 1.01e+00 1.19e+00 2.13e+00 0.00e+00 0.00e+00 +bytes total: 9.47e+08 9.29e+07 8.56e+08 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 6.13e+08 4.30e+07 6.00e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 16184744 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 27 85 + current total bytes 0 0 + maximum total bytes 4870552 63167896 + maximum total K-bytes 4871 63168 + maximum total M-bytes 5 64 + + + 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 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, + Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, + J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, + M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, + E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 681.7s wall: 698.7s