From 22a9722287465235a9d50020ffef6cbced4bc068 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 18 Mar 2019 18:32:20 -0700 Subject: [PATCH] QA refresh after commit f0a18b78d312041deb4ea18746b6facfc49e6440 and 470fab6ef03018730eca57a4775eda92725143d9 --- .../h2o-camb3lyp-pol/h2o-camb3lyp-pol.out | 1162 ++++-- QA/tests/h2o-campbe0/h2o-campbe0.out | 2408 +++++++---- QA/tests/h2o-response/h2o-response.nw | 2 +- QA/tests/h2o-response/h2o-response.out | 527 ++- .../h2o2-prop-notrans/h2o2-prop-notrans.out | 816 ++-- .../h2o2-response-uhf-damping.out | 589 +-- .../h2o2-response-uhf/h2o2-response-uhf.out | 911 +++-- QA/tests/h2o2-response/h2o2-response.out | 1222 +++--- QA/tests/li3-c2v/li3-c2v.out | 1143 ++++-- .../prop_cg_nh3_b3lyp/prop_cg_nh3_b3lyp.out | 3588 +++++++++++------ QA/tests/udft_aoresp/udft_aoresp.out | 1014 +++-- 11 files changed, 8802 insertions(+), 4580 deletions(-) diff --git a/QA/tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol.out b/QA/tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol.out index bf650b32c5..4348da1dca 100644 --- a/QA/tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol.out +++ b/QA/tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol.out @@ -1,5 +1,6 @@ - argument 1 = h2o-camb3lyp-pol.nw - + argument 1 = /home/edo/park/nwchem.last/QA/tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol.nw + NWChem w/ OpenMP: maximum threads = 4 + ============================== echo of input deck ============================== @@ -37,26 +38,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 6.6 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2015 + + Copyright (c) 1994-2018 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 -------------- @@ -72,16 +73,17 @@ task dft property Job information --------------- - hostname = ja10 - program = /home/workspace/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem - date = Tue Jan 26 13:46:27 2016 + hostname = lagrange + program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem + date = Mon Mar 18 16:46:43 2019 - compiled = Tue_Jan_26_11:45:20_2016 - source = /home/workspace/jochena/nwchem/nwchem-svn + compiled = Mon_Mar_18_16:43:08_2019 + source = /home/edo/park/nwchem.last nwchem branch = Development - nwchem revision = 27992 - ga revision = 10629 - input = h2o-camb3lyp-pol.nw + nwchem revision = nwchem_on_git-750-g29617e4 + ga revision = 5.7.0 + use scalapack = F + input = /home/edo/park/nwchem.last/QA/tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol.nw prefix = h2o-camb3lyp-pol. data base = ./h2o-camb3lyp-pol.db status = startup @@ -93,27 +95,27 @@ task dft property Memory information ------------------ - heap = 13107198 doubles = 100.0 Mbytes - stack = 13107195 doubles = 100.0 Mbytes + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428793 doubles = 400.0 Mbytes + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -123,25 +125,27 @@ task dft property ------ auto-z ------ - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11726921 2 H 1.0000 0.75698224 0.00000000 -0.46907685 3 H 1.0000 -0.75698224 0.00000000 -0.46907685 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1920946687 @@ -150,33 +154,33 @@ task dft property X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95751 2 Stretch 1 3 0.95751 3 Bend 2 1 3 104.47845 - - + + XYZ format geometry ------------------- 3 @@ -184,7 +188,7 @@ task dft property O 0.00000000 0.00000000 0.11726921 H 0.75698224 0.00000000 -0.46907685 H -0.75698224 0.00000000 -0.46907685 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -210,10 +214,10 @@ task dft property - library name resolved from: environment - library file name is: < - /home/workspace/jochena/nwchem/nwchem-svn/src/basis/libraries/> - + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library Summary of "ao basis" -> "" (spherical) @@ -223,11 +227,11 @@ task dft property * aug-cc-pvdz on all atoms - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- O (Oxygen) @@ -242,7 +246,7 @@ task dft property 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 - + 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 @@ -251,23 +255,23 @@ task dft property 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 - + 3 S 3.02300000E-01 1.000000 - + 4 S 7.89600000E-02 1.000000 - + 5 P 1.77000000E+01 0.043018 5 P 3.85400000E+00 0.228913 5 P 1.04600000E+00 0.508728 - + 6 P 2.75300000E-01 1.000000 - + 7 P 6.85600000E-02 1.000000 - + 8 D 1.18500000E+00 1.000000 - + 9 D 3.32000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -275,15 +279,15 @@ task dft property 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 - + 2 S 1.22000000E-01 1.000000 - + 3 S 2.97400000E-02 1.000000 - + 4 P 7.27000000E-01 1.000000 - + 5 P 1.41000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -306,15 +310,15 @@ task dft property Symmetry analysis of basis -------------------------- - + a1 18 a2 4 b1 12 b2 7 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -333,21 +337,21 @@ task dft property Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-Becke88 Exchange Functional 1.000 VWN V Correlation Functional 0.190 local Lee-Yang-Parr Correlation Functional 0.810 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -360,7 +364,7 @@ task dft property Grid pruning is: on Number of quadrature shells: 94 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -375,7 +379,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -384,12 +388,12 @@ task dft property XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.76548395 - + Non-variational initial energy ------------------------------ @@ -398,122 +402,135 @@ task dft property 2-e energy = 36.525787 HOMO = -0.482989 LUMO = 0.012026 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 a1 - - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 Grid_pts file = ./h2o-camb3lyp-pol.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 2386155 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995958 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 6.70 6704484 + Stack Space remaining (MW): 13.11 13106844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3784635181 -8.56D+01 1.55D-02 3.56D-01 0.5 - d= 0,ls=0.0,diis 2 -76.3797225718 -1.26D-03 5.93D-03 4.12D-01 0.7 - d= 0,ls=0.0,diis 3 -76.4157473875 -3.60D-02 7.56D-04 5.59D-03 0.9 - d= 0,ls=0.0,diis 4 -76.4162620223 -5.15D-04 1.33D-04 8.45D-05 1.0 - d= 0,ls=0.0,diis 5 -76.4162711755 -9.15D-06 3.25D-05 9.58D-07 1.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -76.4162714191 -2.44D-07 4.27D-06 9.15D-09 1.4 + d= 0,ls=0.0,diis 1 -76.3784635182 -8.56D+01 1.55D-02 3.56D-01 0.7 + d= 0,ls=0.0,diis 2 -76.3797225718 -1.26D-03 5.93D-03 4.12D-01 1.0 + d= 0,ls=0.0,diis 3 -76.4157473875 -3.60D-02 7.56D-04 5.59D-03 1.3 + d= 0,ls=0.0,diis 4 -76.4162620223 -5.15D-04 1.33D-04 8.45D-05 1.7 + d= 0,ls=0.0,diis 5 -76.4162711755 -9.15D-06 3.25D-05 9.58D-07 2.0 + d= 0,ls=0.0,diis 6 -76.4162714191 -2.44D-07 4.27D-06 9.15D-09 2.3 - Total DFT energy = -76.416271419112 - One electron energy = -122.945024682841 - Coulomb energy = 46.631904108433 - Exchange-Corr. energy = -9.295245513360 + Total DFT energy = -76.416271419092 + One electron energy = -122.945024682804 + Coulomb energy = 46.631904108412 + Exchange-Corr. energy = -9.295245513356 Nuclear repulsion energy = 9.192094668657 Numeric. integr. density = 9.999999202675 - Total iterative time = 1.1s + Total iterative time = 1.9s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.923253D+01 Symmetry=a1 - MO Center= -3.3D-17, -2.2D-20, 1.2D-01, r^2= 1.5D-02 + MO Center= 3.5D-18, 2.5D-22, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004442 1 O s - + Vector 2 Occ=2.000000D+00 E=-1.103974D+00 Symmetry=a1 - MO Center= -3.3D-15, -8.5D-18, -8.0D-02, r^2= 5.0D-01 + MO Center= 9.3D-18, 7.2D-33, -8.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.447603 1 O s 3 0.344781 1 O s 24 0.216693 2 H s 33 0.216693 3 H s - + 7 -0.110366 1 O pz 4 0.058715 1 O s + 27 -0.036809 2 H px 36 0.036809 3 H px + Vector 3 Occ=2.000000D+00 E=-6.096250D-01 Symmetry=b1 - MO Center= 2.9D-15, -2.8D-17, -9.3D-02, r^2= 7.7D-01 + MO Center= -4.5D-16, -1.1D-16, -9.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.517739 1 O px 24 0.361347 2 H s - 33 -0.361347 3 H s - + 33 -0.361347 3 H s 8 0.143761 1 O px + 25 0.143430 2 H s 34 -0.143430 3 H s + 22 -0.043686 1 O d 1 29 0.031542 2 H pz + 38 -0.031542 3 H pz 17 0.026577 1 O d 1 + Vector 4 Occ=2.000000D+00 E=-4.682979D-01 Symmetry=a1 - MO Center= -7.4D-16, -1.7D-16, 1.8D-01, r^2= 7.4D-01 + MO Center= -4.5D-16, -5.6D-16, 1.8D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.554772 1 O pz 3 0.329946 1 O s 10 0.293455 1 O pz 24 -0.207011 2 H s 33 -0.207011 3 H s 2 0.164672 1 O s - + 4 0.118299 1 O s 25 -0.074988 2 H s + 34 -0.074988 3 H s 13 0.047161 1 O pz + Vector 5 Occ=2.000000D+00 E=-3.922863D-01 Symmetry=b2 - MO Center= -1.5D-16, -4.2D-18, 7.2D-02, r^2= 7.2D-01 + MO Center= 7.5D-17, 5.0D-16, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.634248 1 O py 9 0.416385 1 O py - + 12 0.089327 1 O py 31 0.029145 2 H py + 40 0.029145 3 H py 28 0.027306 2 H py + 37 0.027306 3 H py + Vector 6 Occ=0.000000D+00 E= 3.092446D-03 Symmetry=a1 - MO Center= 1.7D-14, 8.8D-19, -7.7D-01, r^2= 8.9D+00 + MO Center= 3.2D-16, -3.9D-17, -7.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.886704 1 O s 26 -0.667688 2 H s 35 -0.667688 3 H s 25 -0.335766 2 H s 34 -0.335766 3 H s 3 0.244959 1 O s - + 10 -0.131113 1 O pz 7 -0.111844 1 O pz + 2 0.100585 1 O s 13 -0.093715 1 O pz + Vector 7 Occ=0.000000D+00 E= 4.022167D-02 Symmetry=b1 - MO Center= -1.6D-14, -1.5D-30, -7.7D-01, r^2= 1.4D+01 + MO Center= 1.0D-15, 4.3D-16, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.698162 2 H s 35 -2.698162 3 H s - 11 -0.651698 1 O px 25 0.471670 2 H s + 11 -0.651699 1 O px 25 0.471670 2 H s 34 -0.471670 3 H s 8 -0.151985 1 O px - + 5 -0.118692 1 O px 32 0.076010 2 H pz + 41 -0.076010 3 H pz 30 -0.041861 2 H px + Vector 8 Occ=0.000000D+00 E= 1.289002D-01 Symmetry=a1 - MO Center= -3.0D-14, -6.1D-16, 2.2D-01, r^2= 9.1D+00 + MO Center= 4.0D-15, -2.9D-17, 2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.837637 1 O s 13 -1.590937 1 O pz @@ -521,17 +538,17 @@ task dft property 26 -0.780160 2 H s 35 -0.780160 3 H s 30 0.332001 2 H px 39 -0.332001 3 H px 3 0.264775 1 O s 7 0.235903 1 O pz - + Vector 9 Occ=0.000000D+00 E= 1.512374D-01 Symmetry=b2 - MO Center= -1.4D-15, 1.1D-15, 3.2D-01, r^2= 6.1D+00 + MO Center= 2.0D-17, -1.4D-18, 3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.357365 1 O py 9 -0.258861 1 O py 6 -0.224356 1 O py 31 -0.213735 2 H py - 40 -0.213735 3 H py - + 40 -0.213735 3 H py 20 -0.044930 1 O d -1 + Vector 10 Occ=0.000000D+00 E= 1.645268D-01 Symmetry=a1 - MO Center= -7.9D-18, 4.1D-17, -8.0D-02, r^2= 7.5D+00 + MO Center= -2.2D-14, -1.2D-16, -8.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.642832 1 O s 13 0.862971 1 O pz @@ -539,9 +556,9 @@ task dft property 32 -0.345114 2 H pz 41 -0.345114 3 H pz 30 0.324954 2 H px 39 -0.324954 3 H px 2 -0.186484 1 O s 3 -0.181552 1 O s - + Vector 11 Occ=0.000000D+00 E= 1.850827D-01 Symmetry=b1 - MO Center= 2.5D-14, 5.1D-30, -4.4D-01, r^2= 1.0D+01 + MO Center= 1.2D-14, -2.8D-29, -4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.808728 2 H s 35 -2.808728 3 H s @@ -549,9 +566,9 @@ task dft property 34 -1.738160 3 H s 30 -0.594642 2 H px 39 -0.594642 3 H px 32 0.567445 2 H pz 41 -0.567445 3 H pz 5 0.294639 1 O px - + Vector 12 Occ=0.000000D+00 E= 2.146403D-01 Symmetry=b1 - MO Center= 7.8D-15, -7.0D-31, 2.1D-01, r^2= 4.9D+00 + MO Center= -2.7D-15, 5.7D-16, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.925872 1 O px 25 -1.830907 2 H s @@ -559,9 +576,9 @@ task dft property 35 0.684088 3 H s 8 0.331758 1 O px 32 0.222294 2 H pz 41 -0.222294 3 H pz 24 -0.197575 2 H s 33 0.197575 3 H s - + Vector 13 Occ=0.000000D+00 E= 2.626930D-01 Symmetry=a1 - MO Center= 1.1D-15, -1.2D-15, -1.6D-01, r^2= 4.7D+00 + MO Center= -1.9D-15, 6.9D-16, -1.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.572736 1 O s 25 -2.318743 2 H s @@ -569,15 +586,16 @@ task dft property 32 -0.491120 2 H pz 41 -0.491120 3 H pz 26 -0.337290 2 H s 35 -0.337290 3 H s 30 -0.313675 2 H px 39 0.313675 3 H px - + Vector 14 Occ=0.000000D+00 E= 3.163960D-01 Symmetry=a2 - MO Center= 1.0D-15, -2.3D-18, -5.1D-01, r^2= 3.9D+00 + MO Center= -2.4D-16, -7.8D-16, -5.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.115138 2 H py 40 -1.115138 3 H py - + 19 -0.096814 1 O d -2 14 0.036673 1 O d -2 + Vector 15 Occ=0.000000D+00 E= 3.306017D-01 Symmetry=a1 - MO Center= -8.4D-15, 5.2D-17, -1.4D-01, r^2= 4.9D+00 + MO Center= 3.5D-15, -1.0D-16, -1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.585472 1 O s 25 -2.367294 2 H s @@ -585,17 +603,17 @@ task dft property 10 -0.720612 1 O pz 32 0.651925 2 H pz 41 0.651925 3 H pz 30 0.389815 2 H px 39 -0.389815 3 H px 26 -0.341336 2 H s - + Vector 16 Occ=0.000000D+00 E= 3.603059D-01 Symmetry=b2 - MO Center= 1.6D-16, 5.1D-16, -3.7D-01, r^2= 4.2D+00 + MO Center= 1.4D-15, -8.9D-16, -3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.230605 1 O py 31 -1.181666 2 H py 40 -1.181666 3 H py 9 0.603246 1 O py - 6 0.171317 1 O py - + 6 0.171317 1 O py 20 -0.042779 1 O d -1 + Vector 17 Occ=0.000000D+00 E= 4.752099D-01 Symmetry=b1 - MO Center= -1.1D-14, -5.4D-31, -3.9D-01, r^2= 5.3D+00 + MO Center= 1.4D-15, -2.0D-17, -3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.189076 1 O px 30 -2.079051 2 H px @@ -603,9 +621,9 @@ task dft property 41 1.159928 3 H pz 26 -0.950360 2 H s 35 0.950360 3 H s 25 0.871128 2 H s 34 -0.871128 3 H s 8 0.220145 1 O px - + Vector 18 Occ=0.000000D+00 E= 5.478238D-01 Symmetry=a1 - MO Center= 5.2D-13, -1.9D-16, -6.1D-01, r^2= 4.8D+00 + MO Center= -8.0D-13, -1.3D-16, -6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.394412 1 O s 25 -3.023210 2 H s @@ -613,7 +631,226 @@ task dft property 30 1.304194 2 H px 39 -1.304194 3 H px 32 -1.151885 2 H pz 41 -1.151885 3 H pz 26 -0.576358 2 H s 35 -0.576358 3 H s - + + Vector 19 Occ=0.000000D+00 E= 5.676628D-01 Symmetry=b1 + MO Center= 8.3D-13, 6.6D-29, -3.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 7.529925 2 H s 34 -7.529925 3 H s + 30 -3.169694 2 H px 39 -3.169694 3 H px + 11 -2.088579 1 O px 32 1.552643 2 H pz + 41 -1.552643 3 H pz 8 -1.498757 1 O px + 26 1.418505 2 H s 35 -1.418505 3 H s + + Vector 20 Occ=0.000000D+00 E= 6.773916D-01 Symmetry=b1 + MO Center= -7.1D-16, -9.2D-17, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.692635 2 H s 34 -4.692635 3 H s + 11 -1.801880 1 O px 30 -1.110212 2 H px + 39 -1.110212 3 H px 8 -0.724153 1 O px + 22 -0.654193 1 O d 1 26 0.495708 2 H s + 35 -0.495708 3 H s 24 -0.444881 2 H s + + Vector 21 Occ=0.000000D+00 E= 7.956306D-01 Symmetry=a1 + MO Center= -2.6D-15, -5.7D-16, -2.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.455520 1 O s 25 -3.681425 2 H s + 34 -3.681425 3 H s 13 -1.355006 1 O pz + 3 1.196582 1 O s 23 0.685929 1 O d 2 + 24 0.544423 2 H s 33 0.544423 3 H s + 32 -0.387711 2 H pz 41 -0.387711 3 H pz + + Vector 22 Occ=0.000000D+00 E= 9.626854D-01 Symmetry=b2 + MO Center= -1.2D-14, 4.9D-16, 4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.091654 1 O d -1 12 -0.765218 1 O py + 31 0.576384 2 H py 40 0.576384 3 H py + 6 -0.244527 1 O py 9 0.055920 1 O py + + Vector 23 Occ=0.000000D+00 E= 9.758164D-01 Symmetry=a1 + MO Center= -7.7D-15, -2.0D-15, 4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.106283 1 O d 0 4 1.090956 1 O s + 25 -0.765840 2 H s 34 -0.765840 3 H s + 32 -0.699537 2 H pz 41 -0.699537 3 H pz + 3 0.638177 1 O s 13 0.499472 1 O pz + 10 -0.176092 1 O pz 7 0.169519 1 O pz + + Vector 24 Occ=0.000000D+00 E= 1.011234D+00 Symmetry=a2 + MO Center= 1.3D-14, 1.1D-15, -1.8D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.222812 1 O d -2 31 -0.770196 2 H py + 40 0.770196 3 H py 28 0.043728 2 H py + 37 -0.043728 3 H py + + Vector 25 Occ=0.000000D+00 E= 1.125707D+00 Symmetry=a1 + MO Center= 4.0D-15, 1.3D-16, -1.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.512847 1 O s 25 -2.528653 2 H s + 34 -2.528653 3 H s 3 1.525201 1 O s + 10 -1.264677 1 O pz 13 -0.789858 1 O pz + 23 -0.765207 1 O d 2 30 0.723104 2 H px + 39 -0.723104 3 H px 7 0.574023 1 O pz + + Vector 26 Occ=0.000000D+00 E= 1.255406D+00 Symmetry=b2 + MO Center= -7.8D-15, 2.2D-15, -2.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.632738 1 O py 6 -0.953252 1 O py + 31 -0.626389 2 H py 40 -0.626389 3 H py + 20 -0.451564 1 O d -1 12 0.171243 1 O py + + Vector 27 Occ=0.000000D+00 E= 1.281297D+00 Symmetry=b1 + MO Center= -1.6D-15, -1.1D-15, 2.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.761488 2 H s 34 -4.761488 3 H s + 8 -2.056658 1 O px 30 -1.350493 2 H px + 39 -1.350493 3 H px 32 1.167265 2 H pz + 41 -1.167265 3 H pz 11 -1.147668 1 O px + 22 0.775405 1 O d 1 5 0.606252 1 O px + + Vector 28 Occ=0.000000D+00 E= 1.375494D+00 Symmetry=a1 + MO Center= 1.2D-15, 1.5D-16, 2.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.572587 1 O pz 4 1.431323 1 O s + 24 -0.883683 2 H s 33 -0.883683 3 H s + 23 0.814404 1 O d 2 7 0.653032 1 O pz + 2 0.517466 1 O s 3 -0.440721 1 O s + 25 -0.289654 2 H s 34 -0.289654 3 H s + + Vector 29 Occ=0.000000D+00 E= 1.805713D+00 Symmetry=b1 + MO Center= 1.3D-14, -3.4D-16, -3.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.042529 1 O px 25 -0.796646 2 H s + 34 0.796646 3 H s 8 0.778227 1 O px + 22 0.672428 1 O d 1 29 0.659137 2 H pz + 38 -0.659137 3 H pz 32 -0.652138 2 H pz + 41 0.652138 3 H pz 27 0.494316 2 H px + + Vector 30 Occ=0.000000D+00 E= 1.821803D+00 Symmetry=a2 + MO Center= 6.9D-14, 1.5D-16, -2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.947846 2 H py 37 0.947846 3 H py + 19 0.877334 1 O d -2 31 0.088193 2 H py + 40 -0.088193 3 H py 14 -0.071885 1 O d -2 + + Vector 31 Occ=0.000000D+00 E= 1.916270D+00 Symmetry=b2 + MO Center= -6.4D-14, 3.2D-17, -4.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.993673 2 H py 37 0.993673 3 H py + 9 -0.786271 1 O py 20 0.701369 1 O d -1 + 12 0.173674 1 O py 31 -0.085309 2 H py + 40 -0.085309 3 H py 15 -0.061775 1 O d -1 + + Vector 32 Occ=0.000000D+00 E= 2.178354D+00 Symmetry=a1 + MO Center= 3.6D-14, 5.0D-17, -2.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.737540 1 O s 4 1.319827 1 O s + 21 -1.288731 1 O d 0 25 -1.064005 2 H s + 34 -1.064005 3 H s 29 -0.959254 2 H pz + 38 -0.959254 3 H pz 23 0.738512 1 O d 2 + 2 -0.655544 1 O s 27 -0.639410 2 H px + + Vector 33 Occ=0.000000D+00 E= 2.215286D+00 Symmetry=b1 + MO Center= -6.7D-14, 1.9D-17, -3.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.579693 2 H s 34 -2.579693 3 H s + 8 -1.904097 1 O px 30 -1.208930 2 H px + 39 -1.208930 3 H px 5 0.917127 1 O px + 27 0.710676 2 H px 36 0.710676 3 H px + 24 0.643414 2 H s 33 -0.643414 3 H s + + Vector 34 Occ=0.000000D+00 E= 2.359966D+00 Symmetry=a1 + MO Center= 2.4D-14, 1.2D-17, -3.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.041689 1 O s 2 -1.618469 1 O s + 4 1.394734 1 O s 25 -0.997343 2 H s + 34 -0.997343 3 H s 1 -0.720217 1 O s + 29 0.586859 2 H pz 30 0.585147 2 H px + 38 0.586859 3 H pz 39 -0.585147 3 H px + + Vector 35 Occ=0.000000D+00 E= 2.471253D+00 Symmetry=b1 + MO Center= -3.2D-15, 2.7D-16, -2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.461474 2 H s 34 -4.461474 3 H s + 8 -3.798877 1 O px 24 2.186833 2 H s + 33 -2.186833 3 H s 22 -1.966388 1 O d 1 + 30 -1.313193 2 H px 39 -1.313193 3 H px + 11 -1.193078 1 O px 29 0.633524 2 H pz + + Vector 36 Occ=0.000000D+00 E= 2.716559D+00 Symmetry=a1 + MO Center= -7.8D-15, 4.0D-17, -1.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.736398 1 O s 4 4.452275 1 O s + 25 -3.226237 2 H s 34 -3.226237 3 H s + 10 -2.388539 1 O pz 24 -1.689310 2 H s + 33 -1.689310 3 H s 2 -1.394436 1 O s + 27 0.910996 2 H px 36 -0.910996 3 H px + + Vector 37 Occ=0.000000D+00 E= 3.361833D+00 Symmetry=b2 + MO Center= 5.7D-16, 4.7D-17, 1.3D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.193618 1 O d -1 20 -0.678432 1 O d -1 + 12 0.317677 1 O py 31 -0.307454 2 H py + 40 -0.307454 3 H py 9 0.164802 1 O py + 28 0.108748 2 H py 37 0.108748 3 H py + 6 -0.046048 1 O py + + Vector 38 Occ=0.000000D+00 E= 3.375768D+00 Symmetry=a1 + MO Center= -6.8D-16, 2.0D-17, 1.3D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.194172 1 O d 0 3 0.647072 1 O s + 21 -0.624142 1 O d 0 32 -0.320602 2 H pz + 41 -0.320602 3 H pz 4 0.264682 1 O s + 13 0.242381 1 O pz 25 -0.221908 2 H s + 34 -0.221908 3 H s 2 -0.186537 1 O s + + Vector 39 Occ=0.000000D+00 E= 3.388675D+00 Symmetry=a2 + MO Center= -8.3D-16, 2.2D-17, 8.0D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.206249 1 O d -2 19 -0.706047 1 O d -2 + 31 0.333385 2 H py 40 -0.333385 3 H py + 28 -0.130631 2 H py 37 0.130631 3 H py + + Vector 40 Occ=0.000000D+00 E= 3.697857D+00 Symmetry=a1 + MO Center= 5.0D-15, 3.0D-17, 2.3D-03, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.570564 1 O s 4 1.648340 1 O s + 10 -1.451850 1 O pz 25 -1.339146 2 H s + 34 -1.339146 3 H s 24 -1.280332 2 H s + 33 -1.280332 3 H s 18 1.215938 1 O d 2 + 27 0.706795 2 H px 36 -0.706795 3 H px + + Vector 41 Occ=0.000000D+00 E= 3.963339D+00 Symmetry=b1 + MO Center= -3.7D-15, -4.6D-17, 4.0D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -2.506327 2 H s 34 2.506327 3 H s + 8 2.457456 1 O px 24 -1.528998 2 H s + 33 1.528998 3 H s 17 1.330184 1 O d 1 + 30 0.696804 2 H px 39 0.696804 3 H px + 27 0.676216 2 H px 36 0.676216 3 H px + center of mass -------------- @@ -624,42 +861,42 @@ task dft property 2.197735387303 0.000000000000 0.000000000000 0.000000000000 6.322357589609 0.000000000000 0.000000000000 0.000000000000 4.124622202307 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.744440 -0.372220 -0.372220 0.000000 - + 2 2 0 0 -3.379074 -3.735836 -3.735836 4.092598 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -5.815539 -2.907770 -2.907770 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.841276 -3.402828 -3.402828 1.964381 - - Task times cpu: 1.4s wall: 1.9s - - + + Task times cpu: 1.7s wall: 2.3s + + NWChem Input Module ------------------- - - + + NWChem Property Module ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -672,7 +909,7 @@ task dft property int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -691,21 +928,21 @@ task dft property Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-Becke88 Exchange Functional 1.000 VWN V Correlation Functional 0.190 local Lee-Yang-Parr Correlation Functional 0.810 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -718,7 +955,7 @@ task dft property Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -733,7 +970,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -747,110 +984,123 @@ task dft property - Time after variat. SCF: 1.4 - Time prior to 1st pass: 1.4 + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 Grid_pts file = ./h2o-camb3lyp-pol.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 2386155 + Max. records in memory = 12 Max. recs in file = 506625431 - Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12959094 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 6.67 6667620 + Stack Space remaining (MW): 13.11 13106844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4162714230 -8.56D+01 3.51D-07 1.57D-10 1.8 - d= 0,ls=0.0,diis 2 -76.4162714231 -5.95D-11 1.56D-07 4.71D-11 2.1 + d= 0,ls=0.0,diis 1 -76.4162714230 -8.56D+01 3.51D-07 1.57D-10 2.9 + d= 0,ls=0.0,diis 2 -76.4162714231 -5.86D-11 1.20D-07 4.71D-11 3.3 - Total DFT energy = -76.416271423084 - One electron energy = -122.944922334385 - Coulomb energy = 46.631784768173 - Exchange-Corr. energy = -9.295228525529 + Total DFT energy = -76.416271423066 + One electron energy = -122.944922334374 + Coulomb energy = 46.631784768183 + Exchange-Corr. energy = -9.295228525532 Nuclear repulsion energy = 9.192094668657 - Numeric. integr. density = 9.999999202573 + Numeric. integr. density = 9.999999202616 + + Total iterative time = 0.9s - Total iterative time = 0.6s - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.923253D+01 - MO Center= 3.6D-15, 2.7D-15, 1.2D-01, r^2= 1.5D-02 + MO Center= -7.7D-18, 3.2D-18, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004442 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.103975D+00 - MO Center= 3.4D-12, 2.6D-12, -8.0D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-1.103974D+00 + MO Center= 1.5D-14, 2.1D-15, -8.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.447603 1 O s 3 0.344780 1 O s - 24 0.216693 2 H s 33 0.216693 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.096258D-01 - MO Center= 1.6D-11, 4.3D-12, -9.3D-02, r^2= 7.7D-01 + 24 0.216694 2 H s 33 0.216694 3 H s + 7 -0.110366 1 O pz 4 0.058714 1 O s + 27 -0.036809 2 H px 36 0.036809 3 H px + + Vector 3 Occ=2.000000D+00 E=-6.096255D-01 + MO Center= -1.6D-14, 1.6D-16, -9.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.517739 1 O px 24 0.361347 2 H s - 33 -0.361347 3 H s - - Vector 4 Occ=2.000000D+00 E=-4.682991D-01 - MO Center= -9.6D-12, -1.4D-11, 1.8D-01, r^2= 7.4D-01 + 33 -0.361347 3 H s 8 0.143761 1 O px + 25 0.143431 2 H s 34 -0.143431 3 H s + 22 -0.043686 1 O d 1 29 0.031542 2 H pz + 38 -0.031542 3 H pz 17 0.026577 1 O d 1 + + Vector 4 Occ=2.000000D+00 E=-4.682987D-01 + MO Center= -6.6D-15, 2.8D-14, 1.8D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.554774 1 O pz 3 0.329944 1 O s 10 0.293456 1 O pz 24 -0.207009 2 H s 33 -0.207009 3 H s 2 0.164671 1 O s - - Vector 5 Occ=2.000000D+00 E=-3.922866D-01 - MO Center= 6.4D-13, 4.9D-13, 7.2D-02, r^2= 7.2D-01 + 4 0.118301 1 O s 25 -0.074987 2 H s + 34 -0.074987 3 H s 13 0.047159 1 O pz + + Vector 5 Occ=2.000000D+00 E=-3.922862D-01 + MO Center= -3.2D-15, -5.3D-16, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.634248 1 O py 9 0.416384 1 O py - - Vector 6 Occ=0.000000D+00 E= 3.092060D-03 - MO Center= 3.7D-08, 4.8D-10, -7.7D-01, r^2= 8.9D+00 + 6 0.634247 1 O py 9 0.416384 1 O py + 12 0.089327 1 O py 31 0.029147 2 H py + 40 0.029147 3 H py 28 0.027306 2 H py + 37 0.027306 3 H py + + Vector 6 Occ=0.000000D+00 E= 3.092079D-03 + MO Center= 8.4D-14, 5.6D-14, -7.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.886711 1 O s 26 -0.667689 2 H s + 4 0.886712 1 O s 26 -0.667689 2 H s 35 -0.667689 3 H s 25 -0.335769 2 H s - 34 -0.335769 3 H s 3 0.244962 1 O s - + 34 -0.335769 3 H s 3 0.244961 1 O s + 10 -0.131113 1 O pz 7 -0.111841 1 O pz + 2 0.100585 1 O s 13 -0.093713 1 O pz + Vector 7 Occ=0.000000D+00 E= 4.022111D-02 - MO Center= -2.6D-08, 8.6D-11, -7.7D-01, r^2= 1.4D+01 + MO Center= 1.6D-14, 1.2D-15, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.698172 2 H s 35 -2.698172 3 H s - 11 -0.651708 1 O px 25 0.471681 2 H s - 34 -0.471680 3 H s 8 -0.151986 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.288996D-01 - MO Center= -8.7D-10, 3.6D-10, 2.2D-01, r^2= 9.1D+00 + 26 2.698173 2 H s 35 -2.698173 3 H s + 11 -0.651709 1 O px 25 0.471681 2 H s + 34 -0.471681 3 H s 8 -0.151986 1 O px + 5 -0.118691 1 O px 32 0.076012 2 H pz + 41 -0.076012 3 H pz 30 -0.041865 2 H px + + Vector 8 Occ=0.000000D+00 E= 1.288997D-01 + MO Center= 8.1D-14, 3.0D-14, 2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.837666 1 O s 13 -1.590922 1 O pz - 25 -1.411196 2 H s 34 -1.411196 3 H s - 26 -0.780170 2 H s 35 -0.780170 3 H s + 4 3.837668 1 O s 13 -1.590923 1 O pz + 25 -1.411197 2 H s 34 -1.411197 3 H s + 26 -0.780171 2 H s 35 -0.780171 3 H s 30 0.332005 2 H px 39 -0.332005 3 H px 3 0.264773 1 O s 7 0.235902 1 O pz - - Vector 9 Occ=0.000000D+00 E= 1.512376D-01 - MO Center= 3.6D-11, -1.2D-09, 3.2D-01, r^2= 6.1D+00 + + Vector 9 Occ=0.000000D+00 E= 1.512377D-01 + MO Center= -2.7D-14, 6.8D-14, 3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.357364 1 O py 9 -0.258863 1 O py 6 -0.224357 1 O py 31 -0.213735 2 H py - 40 -0.213735 3 H py - + 40 -0.213735 3 H py 20 -0.044930 1 O d -1 + Vector 10 Occ=0.000000D+00 E= 1.645270D-01 - MO Center= 1.4D-08, -4.0D-12, -8.0D-02, r^2= 7.5D+00 + MO Center= -2.3D-13, 2.3D-14, -8.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.642751 1 O s 13 0.862999 1 O pz @@ -858,81 +1108,301 @@ task dft property 32 -0.345110 2 H pz 41 -0.345110 3 H pz 30 0.324950 2 H px 39 -0.324950 3 H px 2 -0.186483 1 O s 3 -0.181557 1 O s - - Vector 11 Occ=0.000000D+00 E= 1.850822D-01 - MO Center= -2.2D-08, -7.5D-11, -4.4D-01, r^2= 1.0D+01 + + Vector 11 Occ=0.000000D+00 E= 1.850823D-01 + MO Center= 1.1D-13, 9.4D-15, -4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.808714 2 H s 35 -2.808714 3 H s - 11 -2.394630 1 O px 25 1.738143 2 H s - 34 -1.738143 3 H s 30 -0.594644 2 H px + 11 -2.394631 1 O px 25 1.738145 2 H s + 34 -1.738145 3 H s 30 -0.594644 2 H px 39 -0.594644 3 H px 32 0.567449 2 H pz 41 -0.567449 3 H pz 5 0.294641 1 O px - + Vector 12 Occ=0.000000D+00 E= 2.146402D-01 - MO Center= -4.4D-10, -1.3D-12, 2.1D-01, r^2= 4.9D+00 + MO Center= 7.2D-14, 4.8D-15, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.925897 1 O px 25 -1.830932 2 H s - 34 1.830932 3 H s 26 -0.684117 2 H s - 35 0.684117 3 H s 8 0.331759 1 O px - 32 0.222288 2 H pz 41 -0.222288 3 H pz + 11 1.925895 1 O px 25 -1.830931 2 H s + 34 1.830931 3 H s 26 -0.684115 2 H s + 35 0.684115 3 H s 8 0.331759 1 O px + 32 0.222289 2 H pz 41 -0.222289 3 H pz 24 -0.197575 2 H s 33 0.197575 3 H s - + Vector 13 Occ=0.000000D+00 E= 2.626927D-01 - MO Center= -7.7D-10, 3.5D-10, -1.6D-01, r^2= 4.7D+00 + MO Center= 4.5D-15, -1.2D-13, -1.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.572728 1 O s 25 -2.318735 2 H s - 34 -2.318735 3 H s 13 -0.593202 1 O pz + 4 4.572726 1 O s 25 -2.318734 2 H s + 34 -2.318734 3 H s 13 -0.593201 1 O pz 32 -0.491121 2 H pz 41 -0.491121 3 H pz - 26 -0.337291 2 H s 35 -0.337291 3 H s + 26 -0.337290 2 H s 35 -0.337290 3 H s 30 -0.313675 2 H px 39 0.313675 3 H px - + Vector 14 Occ=0.000000D+00 E= 3.163955D-01 - MO Center= -8.1D-11, -2.1D-11, -5.1D-01, r^2= 3.9D+00 + MO Center= 6.0D-14, 1.2D-15, -5.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.115138 2 H py 40 -1.115138 3 H py - + 19 -0.096814 1 O d -2 14 0.036673 1 O d -2 + Vector 15 Occ=0.000000D+00 E= 3.306013D-01 - MO Center= -2.8D-10, 9.7D-11, -1.4D-01, r^2= 4.9D+00 + MO Center= -1.1D-13, -4.8D-14, -1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.585493 1 O s 25 -2.367305 2 H s + 4 4.585495 1 O s 25 -2.367305 2 H s 34 -2.367305 3 H s 13 -1.912705 1 O pz 10 -0.720613 1 O pz 32 0.651922 2 H pz 41 0.651922 3 H pz 30 0.389818 2 H px 39 -0.389818 3 H px 26 -0.341339 2 H s - + Vector 16 Occ=0.000000D+00 E= 3.603055D-01 - MO Center= 4.4D-11, 8.2D-11, -3.7D-01, r^2= 4.2D+00 + MO Center= -3.1D-14, -3.6D-14, -3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.230606 1 O py 31 -1.181667 2 H py 40 -1.181667 3 H py 9 0.603247 1 O py - 6 0.171318 1 O py - + 6 0.171318 1 O py 20 -0.042779 1 O d -1 + Vector 17 Occ=0.000000D+00 E= 4.752096D-01 - MO Center= 2.5D-10, -5.3D-12, -3.9D-01, r^2= 5.3D+00 + MO Center= 3.4D-14, -3.1D-15, -3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.189072 1 O px 30 -2.079057 2 H px - 39 -2.079057 3 H px 32 -1.159925 2 H pz - 41 1.159925 3 H pz 26 -0.950357 2 H s - 35 0.950357 3 H s 25 0.871141 2 H s - 34 -0.871141 3 H s 8 0.220143 1 O px - - Vector 18 Occ=0.000000D+00 E= 5.478232D-01 - MO Center= 1.0D-09, 5.9D-11, -6.1D-01, r^2= 4.8D+00 + 11 2.189072 1 O px 30 -2.079058 2 H px + 39 -2.079058 3 H px 32 -1.159924 2 H pz + 41 1.159924 3 H pz 26 -0.950356 2 H s + 35 0.950356 3 H s 25 0.871143 2 H s + 34 -0.871143 3 H s 8 0.220142 1 O px + + Vector 18 Occ=0.000000D+00 E= 5.478233D-01 + MO Center= 2.3D-12, 2.2D-15, -6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.394397 1 O s 25 -3.023202 2 H s - 34 -3.023202 3 H s 3 2.566245 1 O s + 4 5.394398 1 O s 25 -3.023203 2 H s + 34 -3.023203 3 H s 3 2.566245 1 O s 30 1.304193 2 H px 39 -1.304193 3 H px 32 -1.151886 2 H pz 41 -1.151886 3 H pz 26 -0.576357 2 H s 35 -0.576357 3 H s - + + Vector 19 Occ=0.000000D+00 E= 5.676627D-01 + MO Center= -2.4D-12, -7.6D-15, -3.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 7.529906 2 H s 34 -7.529906 3 H s + 30 -3.169687 2 H px 39 -3.169687 3 H px + 11 -2.088573 1 O px 32 1.552643 2 H pz + 41 -1.552643 3 H pz 8 -1.498755 1 O px + 26 1.418501 2 H s 35 -1.418501 3 H s + + Vector 20 Occ=0.000000D+00 E= 6.773911D-01 + MO Center= -2.2D-14, -2.0D-15, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.692661 2 H s 34 -4.692661 3 H s + 11 -1.801889 1 O px 30 -1.110221 2 H px + 39 -1.110221 3 H px 8 -0.724159 1 O px + 22 -0.654191 1 O d 1 26 0.495714 2 H s + 35 -0.495714 3 H s 24 -0.444881 2 H s + + Vector 21 Occ=0.000000D+00 E= 7.956301D-01 + MO Center= 2.0D-14, 2.4D-14, -2.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.455528 1 O s 25 -3.681431 2 H s + 34 -3.681431 3 H s 13 -1.355006 1 O pz + 3 1.196586 1 O s 23 0.685928 1 O d 2 + 24 0.544424 2 H s 33 0.544424 3 H s + 32 -0.387714 2 H pz 41 -0.387714 3 H pz + + Vector 22 Occ=0.000000D+00 E= 9.626860D-01 + MO Center= -4.5D-14, 6.3D-13, 4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.091654 1 O d -1 12 -0.765218 1 O py + 31 0.576385 2 H py 40 0.576385 3 H py + 6 -0.244525 1 O py 9 0.055918 1 O py + + Vector 23 Occ=0.000000D+00 E= 9.758169D-01 + MO Center= 1.1D-15, -5.6D-13, 4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.106284 1 O d 0 4 1.090936 1 O s + 25 -0.765829 2 H s 34 -0.765829 3 H s + 32 -0.699537 2 H pz 41 -0.699537 3 H pz + 3 0.638172 1 O s 13 0.499476 1 O pz + 10 -0.176087 1 O pz 7 0.169516 1 O pz + + Vector 24 Occ=0.000000D+00 E= 1.011234D+00 + MO Center= 2.7D-14, 4.0D-15, -1.8D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.222811 1 O d -2 31 -0.770196 2 H py + 40 0.770196 3 H py 28 0.043728 2 H py + 37 -0.043728 3 H py + + Vector 25 Occ=0.000000D+00 E= 1.125707D+00 + MO Center= -2.0D-14, 1.2D-14, -1.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.512847 1 O s 25 -2.528653 2 H s + 34 -2.528653 3 H s 3 1.525204 1 O s + 10 -1.264677 1 O pz 13 -0.789856 1 O pz + 23 -0.765207 1 O d 2 30 0.723104 2 H px + 39 -0.723104 3 H px 7 0.574023 1 O pz + + Vector 26 Occ=0.000000D+00 E= 1.255406D+00 + MO Center= 9.6D-15, 4.6D-14, -2.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.632738 1 O py 6 -0.953252 1 O py + 31 -0.626388 2 H py 40 -0.626388 3 H py + 20 -0.451562 1 O d -1 12 0.171242 1 O py + + Vector 27 Occ=0.000000D+00 E= 1.281297D+00 + MO Center= -2.1D-14, -5.5D-15, 2.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.761483 2 H s 34 -4.761483 3 H s + 8 -2.056658 1 O px 30 -1.350491 2 H px + 39 -1.350491 3 H px 32 1.167265 2 H pz + 41 -1.167265 3 H pz 11 -1.147667 1 O px + 22 0.775405 1 O d 1 5 0.606251 1 O px + + Vector 28 Occ=0.000000D+00 E= 1.375494D+00 + MO Center= 3.3D-14, -1.5D-13, 2.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.572588 1 O pz 4 1.431330 1 O s + 24 -0.883683 2 H s 33 -0.883683 3 H s + 23 0.814404 1 O d 2 7 0.653032 1 O pz + 2 0.517465 1 O s 3 -0.440717 1 O s + 25 -0.289658 2 H s 34 -0.289658 3 H s + + Vector 29 Occ=0.000000D+00 E= 1.805712D+00 + MO Center= 6.1D-15, 7.2D-15, -3.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.042528 1 O px 25 -0.796642 2 H s + 34 0.796642 3 H s 8 0.778223 1 O px + 22 0.672427 1 O d 1 29 0.659137 2 H pz + 38 -0.659137 3 H pz 32 -0.652137 2 H pz + 41 0.652137 3 H pz 27 0.494316 2 H px + + Vector 30 Occ=0.000000D+00 E= 1.821802D+00 + MO Center= -3.0D-14, -1.0D-14, -2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.947846 2 H py 37 0.947846 3 H py + 19 0.877335 1 O d -2 31 0.088193 2 H py + 40 -0.088193 3 H py 14 -0.071885 1 O d -2 + + Vector 31 Occ=0.000000D+00 E= 1.916269D+00 + MO Center= 3.7D-14, -8.4D-15, -4.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.993673 2 H py 37 0.993673 3 H py + 9 -0.786271 1 O py 20 0.701369 1 O d -1 + 12 0.173674 1 O py 31 -0.085308 2 H py + 40 -0.085308 3 H py 15 -0.061775 1 O d -1 + + Vector 32 Occ=0.000000D+00 E= 2.178353D+00 + MO Center= 6.9D-14, 1.3D-14, -2.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.737533 1 O s 4 1.319821 1 O s + 21 -1.288732 1 O d 0 25 -1.064001 2 H s + 34 -1.064001 3 H s 29 -0.959255 2 H pz + 38 -0.959255 3 H pz 23 0.738512 1 O d 2 + 2 -0.655542 1 O s 27 -0.639410 2 H px + + Vector 33 Occ=0.000000D+00 E= 2.215285D+00 + MO Center= -3.3D-14, 2.0D-16, -3.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.579693 2 H s 34 -2.579693 3 H s + 8 -1.904096 1 O px 30 -1.208930 2 H px + 39 -1.208930 3 H px 5 0.917128 1 O px + 27 0.710676 2 H px 36 0.710676 3 H px + 24 0.643413 2 H s 33 -0.643413 3 H s + + Vector 34 Occ=0.000000D+00 E= 2.359966D+00 + MO Center= -5.5D-14, 3.3D-16, -3.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.041685 1 O s 2 -1.618469 1 O s + 4 1.394731 1 O s 25 -0.997341 2 H s + 34 -0.997341 3 H s 1 -0.720217 1 O s + 29 0.586858 2 H pz 30 0.585147 2 H px + 38 0.586858 3 H pz 39 -0.585147 3 H px + + Vector 35 Occ=0.000000D+00 E= 2.471252D+00 + MO Center= 1.3D-13, 9.3D-17, -2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.461477 2 H s 34 -4.461477 3 H s + 8 -3.798879 1 O px 24 2.186834 2 H s + 33 -2.186834 3 H s 22 -1.966389 1 O d 1 + 30 -1.313194 2 H px 39 -1.313194 3 H px + 11 -1.193079 1 O px 29 0.633524 2 H pz + + Vector 36 Occ=0.000000D+00 E= 2.716559D+00 + MO Center= -1.5D-13, -8.6D-16, -1.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.736402 1 O s 4 4.452277 1 O s + 25 -3.226239 2 H s 34 -3.226239 3 H s + 10 -2.388539 1 O pz 24 -1.689310 2 H s + 33 -1.689310 3 H s 2 -1.394438 1 O s + 27 0.910996 2 H px 36 -0.910996 3 H px + + Vector 37 Occ=0.000000D+00 E= 3.361833D+00 + MO Center= 2.3D-15, 2.1D-14, 1.3D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.193618 1 O d -1 20 -0.678432 1 O d -1 + 12 0.317677 1 O py 31 -0.307454 2 H py + 40 -0.307454 3 H py 9 0.164802 1 O py + 28 0.108748 2 H py 37 0.108748 3 H py + 6 -0.046048 1 O py + + Vector 38 Occ=0.000000D+00 E= 3.375768D+00 + MO Center= 1.1D-15, -2.9D-14, 1.3D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.194172 1 O d 0 3 0.647071 1 O s + 21 -0.624142 1 O d 0 32 -0.320602 2 H pz + 41 -0.320602 3 H pz 4 0.264682 1 O s + 13 0.242381 1 O pz 25 -0.221908 2 H s + 34 -0.221908 3 H s 2 -0.186537 1 O s + + Vector 39 Occ=0.000000D+00 E= 3.388675D+00 + MO Center= -6.7D-16, 5.4D-17, 8.0D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.206249 1 O d -2 19 -0.706047 1 O d -2 + 31 0.333385 2 H py 40 -0.333385 3 H py + 28 -0.130631 2 H py 37 0.130631 3 H py + + Vector 40 Occ=0.000000D+00 E= 3.697857D+00 + MO Center= 1.8D-16, -4.4D-16, 2.3D-03, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.570563 1 O s 4 1.648339 1 O s + 10 -1.451849 1 O pz 25 -1.339145 2 H s + 34 -1.339145 3 H s 24 -1.280331 2 H s + 33 -1.280331 3 H s 18 1.215938 1 O d 2 + 27 0.706795 2 H px 36 -0.706795 3 H px + + Vector 41 Occ=0.000000D+00 E= 3.963339D+00 + MO Center= -4.8D-15, -4.8D-16, 4.0D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -2.506325 2 H s 34 2.506325 3 H s + 8 2.457455 1 O px 24 -1.528997 2 H s + 33 1.528997 3 H s 17 1.330184 1 O d 1 + 30 0.696804 2 H px 39 0.696804 3 H px + 27 0.676215 2 H px 36 0.676215 3 H px + center of mass -------------- @@ -943,25 +1413,25 @@ task dft property 2.197735387303 0.000000000000 0.000000000000 0.000000000000 6.322357589609 0.000000000000 0.000000000000 0.000000000000 4.124622202307 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.744449 -0.372224 -0.372224 0.000000 - - 2 2 0 0 -3.379068 -3.735833 -3.735833 4.092598 - 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 -5.815548 -2.907774 -2.907774 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.841256 -3.402819 -3.402819 1.964381 - + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.744447 -0.372223 -0.372223 0.000000 + + 2 2 0 0 -3.379071 -3.735834 -3.735834 4.092598 + 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 -5.815550 -2.907775 -2.907775 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.841260 -3.402820 -3.402820 1.964381 + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -999,7 +1469,7 @@ task dft property frequency in a.u.: 0.0000000E+00 Perturbing field: electric Using El. Dipole Length Gauge - + Setting up CPKS with frequency omega = 0.00000000 a.u. STATIC response @@ -1007,8 +1477,8 @@ task dft property int_init: cando_txs set to always be F NWChem CPHF Module ------------------ - - + + int_init: cando_txs set to always be F scftype = RHF nclosed = 5 @@ -1020,7 +1490,7 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 1.125394403632600E-005 + SCF residual: 7.0561636411198272E-006 Iterative solution of linear equations @@ -1029,26 +1499,26 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 3.3 + Start time 3.7 iter nsub residual time ---- ------ -------- --------- - 1 3 1.37D+00 3.8 - 2 6 1.32D+00 4.3 - 3 9 1.58D-01 4.8 - 4 12 1.99D-02 5.3 - 5 15 1.40D-03 5.8 - 6 18 1.37D-04 6.3 - 7 21 1.36D-05 6.8 + 1 3 1.37D+00 4.6 + 2 6 1.32D+00 5.2 + 3 9 1.58D-01 5.9 + 4 12 1.99D-02 6.7 + 5 15 1.40D-03 7.4 + 6 18 1.37D-04 8.4 + 7 21 1.36D-05 9.1 int_init: cando_txs set to always be F Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 9.8989 -0.0000 -0.0000 - 2 -0.0000 8.7270 -0.0000 - 3 -0.0000 -0.0000 9.1315 + 1 9.8989 0.0000 -0.0000 + 2 0.0000 8.7270 0.0000 + 3 0.0000 0.0000 9.1315 ------------------------------------------ average: 9.25248 + I 0.00000 @@ -1056,16 +1526,16 @@ Iterative solution of linear equations DFT Linear Response polarizability / au Frequency = 0.0000000 / au - Wavelength = Infinity / nm + Wavelength = -999999.0000000 / nm X Y Z ----------------------------------------------- - X 9.8989001 -0.0000000 -0.0000000 - Y -0.0000000 8.7270465 -0.0000000 - Z -0.0000000 -0.0000000 9.1314874 + X 9.8989021 0.0000000 -0.0000000 + Y 0.0000000 8.7270435 0.0000000 + Z 0.0000000 0.0000000 9.1314923 ----------------------------------------------- - Eigenvalues = 9.8989001 8.7270465 9.1314874 - Isotropic = 9.2524780 - Anisotropic = 0.8417711 + Eigenvalues = 9.8989021 8.7270435 9.1314923 + Isotropic = 9.2524793 + Anisotropic = 1.0309581 ----------------------------------------------- Magnetic Dipole Response Matrix (nonzero elements): @@ -1091,29 +1561,29 @@ Iterative solution of linear equations Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0976012 - Dipole moment 0.7444485044 A.U. - DMX -0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7444485044 DMZEFC 0.0000000000 + Dipole moment 0.7444468615 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7444468615 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7444485044 A.U. + Total dipole 0.7444468615 A.U. - Dipole moment 1.8922136589 Debye(s) - DMX -0.0000000001 DMXEFC 0.0000000000 - DMY 0.0000000001 DMYEFC 0.0000000000 - DMZ -1.8922136589 DMZEFC 0.0000000000 + Dipole moment 1.8922094832 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8922094832 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8922136589 DEBYE(S) + Total dipole 1.8922094832 DEBYE(S) 1 a.u. = 2.541766 Debyes - Task times cpu: 4.6s wall: 4.6s - - + Task times cpu: 5.7s wall: 6.8s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1124,32 +1594,38 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 727 727 2.58e+05 5266 1.21e+05 179 0 1443 -number of processes/call 1.01e+00 1.53e+00 1.03e+00 0.00e+00 0.00e+00 -bytes total: 8.29e+07 5.83e+06 4.42e+07 1.68e+02 0.00e+00 1.15e+04 -bytes remote: 1.84e+06 7.63e+05 8.21e+06 0.00e+00 0.00e+00 0.00e+00 +calls: 627 627 1.02e+05 5290 1.16e+05 179 0 891 +number of processes/call -7.91e+13 1.36e+15 5.83e+12 0.00e+00 0.00e+00 +bytes total: 3.85e+07 5.26e+06 3.75e+07 1.68e+02 0.00e+00 7.13e+03 +bytes remote: 9.57e+06 7.32e+05 2.02e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 484128 bytes - + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 109, address 0xf593be8: + type of elements: double precision + number of elements: 6291456 + address of client space: 0xf593c40 + index for client space: 9413799 + total number of bytes: 50331744 +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 22 55 - current total bytes 0 0 - maximum total bytes 1184856 22511544 - maximum total K-bytes 1185 22512 - maximum total M-bytes 2 23 - - + current number of blocks 1 0 + maximum number of blocks 23 57 + current total bytes 50331744 0 + maximum total bytes 51516648 22511528 + maximum total K-bytes 51517 22512 + maximum total M-bytes 52 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 @@ -1157,26 +1633,26 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + 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, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. 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. + 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. - Total times cpu: 5.9s wall: 6.8s + Total times cpu: 7.4s wall: 9.1s diff --git a/QA/tests/h2o-campbe0/h2o-campbe0.out b/QA/tests/h2o-campbe0/h2o-campbe0.out index 1908c248e0..e90d60e052 100644 --- a/QA/tests/h2o-campbe0/h2o-campbe0.out +++ b/QA/tests/h2o-campbe0/h2o-campbe0.out @@ -1,5 +1,6 @@ - argument 1 = h2o-campbe0.nw - + argument 1 = /home/edo/park/nwchem.last/QA/tests/h2o-campbe0/h2o-campbe0.nw + NWChem w/ OpenMP: maximum threads = 4 + ============================== echo of input deck ============================== @@ -37,26 +38,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 6.6 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2015 + + Copyright (c) 1994-2018 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 -------------- @@ -72,16 +73,17 @@ task dft property Job information --------------- - hostname = ja10 - program = /home/workspace/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem - date = Tue Jan 26 12:26:24 2016 + hostname = lagrange + program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem + date = Mon Mar 18 16:46:53 2019 - compiled = Tue_Jan_26_11:45:20_2016 - source = /home/workspace/jochena/nwchem/nwchem-svn + compiled = Mon_Mar_18_16:43:08_2019 + source = /home/edo/park/nwchem.last nwchem branch = Development - nwchem revision = 27992 - ga revision = 10629 - input = h2o-campbe0.nw + nwchem revision = nwchem_on_git-750-g29617e4 + ga revision = 5.7.0 + use scalapack = F + input = /home/edo/park/nwchem.last/QA/tests/h2o-campbe0/h2o-campbe0.nw prefix = h2o-campbe0. data base = ./h2o-campbe0.db status = startup @@ -93,27 +95,27 @@ task dft property Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -123,25 +125,27 @@ task dft property ------ auto-z ------ - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11726921 2 H 1.0000 0.75698224 0.00000000 -0.46907685 3 H 1.0000 -0.75698224 0.00000000 -0.46907685 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1920946687 @@ -150,33 +154,33 @@ task dft property X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95751 2 Stretch 1 3 0.95751 3 Bend 2 1 3 104.47845 - - + + XYZ format geometry ------------------- 3 @@ -184,7 +188,7 @@ task dft property O 0.00000000 0.00000000 0.11726921 H 0.75698224 0.00000000 -0.46907685 H -0.75698224 0.00000000 -0.46907685 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -210,10 +214,10 @@ task dft property - library name resolved from: environment - library file name is: < - /home/workspace/jochena/nwchem/nwchem-svn/src/basis/libraries/> - + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library Summary of "ao basis" -> "" (spherical) @@ -224,11 +228,11 @@ task dft property pbe96 is a nonlocal functional; adding pw91lda local functional. - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- O (Oxygen) @@ -243,7 +247,7 @@ task dft property 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 - + 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 @@ -252,23 +256,23 @@ task dft property 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 - + 3 S 3.02300000E-01 1.000000 - + 4 S 7.89600000E-02 1.000000 - + 5 P 1.77000000E+01 0.043018 5 P 3.85400000E+00 0.228913 5 P 1.04600000E+00 0.508728 - + 6 P 2.75300000E-01 1.000000 - + 7 P 6.85600000E-02 1.000000 - + 8 D 1.18500000E+00 1.000000 - + 9 D 3.32000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -276,15 +280,15 @@ task dft property 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 - + 2 S 1.22000000E-01 1.000000 - + 3 S 2.97400000E-02 1.000000 - + 4 P 7.27000000E-01 1.000000 - + 5 P 1.41000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -307,15 +311,15 @@ task dft property Symmetry analysis of basis -------------------------- - + a1 18 a2 4 b1 12 b2 7 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -334,21 +338,21 @@ task dft property Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-PBE96 Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Range-Separation Parameters --------------------------- Alpha : 0.25 Beta : 0.75 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -361,7 +365,7 @@ task dft property Grid pruning is: on Number of quadrature shells: 94 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -376,7 +380,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -385,12 +389,12 @@ task dft property XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.76548395 - + Non-variational initial energy ------------------------------ @@ -399,161 +403,172 @@ task dft property 2-e energy = 36.525787 HOMO = -0.482989 LUMO = 0.012026 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 a1 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 a1 - + Time after variat. SCF: 0.3 Time prior to 1st pass: 0.3 Grid_pts file = ./h2o-campbe0.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 2386155 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995932 - Stack Space remaining (MW): 13.11 13106716 + Heap Space remaining (MW): 6.70 6704462 + Stack Space remaining (MW): 13.11 13106708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.2397094121 -8.54D+01 5.96D-03 9.24D-02 0.5 + d= 0,ls=0.0,diis 1 -76.2397094121 -8.54D+01 5.96D-03 9.24D-02 0.8 5.96D-03 9.24D-02 - d= 0,ls=0.0,diis 2 -76.2522992136 -1.26D-02 2.30D-03 6.90D-02 0.7 + d= 0,ls=0.0,diis 2 -76.2522992136 -1.26D-02 2.30D-03 6.90D-02 1.4 2.30D-03 6.90D-02 - d= 0,ls=0.0,diis 3 -76.2757395515 -2.34D-02 2.93D-04 7.09D-04 0.9 + d= 0,ls=0.0,diis 3 -76.2757395515 -2.34D-02 2.93D-04 7.09D-04 2.0 2.93D-04 7.09D-04 - d= 0,ls=0.0,diis 4 -76.2760146882 -2.75D-04 7.44D-05 1.15D-05 1.1 + d= 0,ls=0.0,diis 4 -76.2760146882 -2.75D-04 7.44D-05 1.15D-05 2.3 7.44D-05 1.15D-05 - d= 0,ls=0.0,diis 5 -76.2760225813 -7.89D-06 2.44D-05 4.17D-07 1.3 + d= 0,ls=0.0,diis 5 -76.2760225813 -7.89D-06 2.44D-05 4.17D-07 3.1 2.44D-05 4.17D-07 - Resetting Diis - d= 0,ls=0.0,diis 6 -76.2760231473 -5.66D-07 3.96D-06 8.58D-09 1.5 + d= 0,ls=0.0,diis 6 -76.2760231473 -5.66D-07 3.96D-06 8.58D-09 3.3 3.96D-06 8.58D-09 - Total DFT energy = -76.276023147292 - One electron energy = -122.939251748606 - Coulomb energy = 46.625090799601 - Exchange-Corr. energy = -9.153956866943 + Total DFT energy = -76.276023147273 + One electron energy = -122.939251748624 + Coulomb energy = 46.625090799643 + Exchange-Corr. energy = -9.153956866948 Nuclear repulsion energy = 9.192094668657 Numeric. integr. density = 9.999999246866 - Total iterative time = 1.2s + Total iterative time = 3.0s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.934330D+01 Symmetry=a1 - MO Center= -4.9D-17, -4.7D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= 4.9D-18, 2.3D-22, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004216 1 O s - + Vector 2 Occ=1.000000D+00 E=-1.174437D+00 Symmetry=a1 - MO Center= -5.3D-18, 3.8D-32, -7.7D-02, r^2= 5.0D-01 + MO Center= 4.6D-16, 2.4D-16, -7.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.441606 1 O s 3 0.359421 1 O s 24 0.211619 2 H s 33 0.211619 3 H s - + 7 -0.105585 1 O pz 4 0.063600 1 O s + 27 -0.036161 2 H px 36 0.036161 3 H px + Vector 3 Occ=1.000000D+00 E=-6.628137D-01 Symmetry=b1 - MO Center= -3.9D-16, -9.2D-17, -9.1D-02, r^2= 7.6D-01 + MO Center= -8.3D-16, -8.3D-17, -9.1D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.514033 1 O px 24 0.352869 2 H s 33 -0.352869 3 H s 8 0.167433 1 O px - + 25 0.113063 2 H s 34 -0.113063 3 H s + 22 -0.036384 1 O d 1 29 0.032124 2 H pz + 38 -0.032124 3 H pz 17 0.025859 1 O d 1 + Vector 4 Occ=1.000000D+00 E=-5.220915D-01 Symmetry=a1 - MO Center= -5.8D-17, 2.6D-18, 1.8D-01, r^2= 7.3D-01 + MO Center= 1.2D-16, -2.3D-31, 1.8D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.552496 1 O pz 3 0.328394 1 O s 10 0.307276 1 O pz 24 -0.204210 2 H s 33 -0.204210 3 H s 2 0.162861 1 O s - + 4 0.102643 1 O s 25 -0.067558 2 H s + 34 -0.067558 3 H s 13 0.044808 1 O pz + Vector 5 Occ=1.000000D+00 E=-4.452076D-01 Symmetry=b2 - MO Center= -3.5D-16, -2.5D-16, 7.2D-02, r^2= 7.1D-01 + MO Center= -2.1D-16, -3.1D-16, 7.2D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.629814 1 O py 9 0.429737 1 O py - + 12 0.082566 1 O py 28 0.027862 2 H py + 37 0.027862 3 H py + Vector 6 Occ=0.000000D+00 E= 2.980439D-02 Symmetry=a1 - MO Center= 4.9D-17, -1.0D-16, -7.7D-01, r^2= 1.0D+01 + MO Center= -4.5D-14, 2.3D-15, -7.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.415709 1 O s 26 -0.786687 2 H s 35 -0.786687 3 H s 25 -0.479407 2 H s 34 -0.479407 3 H s 3 0.255007 1 O s - 13 -0.192048 1 O pz - + 13 -0.192048 1 O pz 10 -0.138776 1 O pz + 7 -0.085056 1 O pz 2 0.077583 1 O s + Vector 7 Occ=0.000000D+00 E= 5.636700D-02 Symmetry=b1 - MO Center= 1.4D-14, 2.8D-17, -8.2D-01, r^2= 1.5D+01 + MO Center= 5.8D-14, 2.5D-16, -8.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.917998 2 H s 35 -2.917998 3 H s 11 -0.810160 1 O px 25 0.565427 2 H s - 34 -0.565427 3 H s - + 34 -0.565427 3 H s 8 -0.144869 1 O px + 32 0.122626 2 H pz 41 -0.122626 3 H pz + 30 -0.095900 2 H px 39 -0.095900 3 H px + Vector 8 Occ=0.000000D+00 E= 1.614300D-01 Symmetry=a1 - MO Center= -1.0D-14, 4.0D-16, 8.4D-02, r^2= 8.6D+00 + MO Center= -7.3D-15, 5.2D-17, 8.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.129983 1 O s 13 -1.674871 1 O pz - 25 -1.578210 2 H s 34 -1.578210 3 H s + 25 -1.578209 2 H s 34 -1.578209 3 H s 26 -0.743764 2 H s 35 -0.743764 3 H s 30 0.359402 2 H px 39 -0.359402 3 H px 3 0.287850 1 O s 7 0.225830 1 O pz - + Vector 9 Occ=0.000000D+00 E= 1.885562D-01 Symmetry=b2 - MO Center= -7.3D-17, 1.2D-15, 3.6D-01, r^2= 6.3D+00 + MO Center= -8.8D-18, -2.3D-15, 3.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.402929 1 O py 31 -0.254077 2 H py 40 -0.254077 3 H py 9 -0.243609 1 O py - 6 -0.207934 1 O py - + 6 -0.207934 1 O py 20 -0.052412 1 O d -1 + Vector 10 Occ=0.000000D+00 E= 2.018401D-01 Symmetry=a1 - MO Center= -4.0D-15, 1.3D-16, 9.3D-02, r^2= 7.1D+00 + MO Center= -4.0D-14, -1.2D-16, 9.3D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.585052 1 O s 13 0.914017 1 O pz @@ -561,9 +576,9 @@ task dft property 32 -0.377343 2 H pz 41 -0.377343 3 H pz 30 0.316906 2 H px 39 -0.316906 3 H px 2 -0.188751 1 O s 3 -0.167928 1 O s - + Vector 11 Occ=0.000000D+00 E= 2.197627D-01 Symmetry=b1 - MO Center= -2.9D-14, 5.9D-30, -1.4D-01, r^2= 9.9D+00 + MO Center= 3.6D-14, -5.9D-16, -1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.747262 1 O px 26 -2.709028 2 H s @@ -571,9 +586,9 @@ task dft property 34 2.201460 3 H s 30 0.606193 2 H px 39 0.606193 3 H px 32 -0.580458 2 H pz 41 0.580458 3 H pz 5 -0.255842 1 O px - + Vector 12 Occ=0.000000D+00 E= 2.578946D-01 Symmetry=b1 - MO Center= 3.4D-14, -1.0D-16, -3.9D-02, r^2= 4.5D+00 + MO Center= -3.2D-16, 1.5D-16, -3.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.609296 2 H s 34 1.609296 3 H s @@ -581,9 +596,9 @@ task dft property 26 -0.301896 2 H s 35 0.301896 3 H s 32 0.287478 2 H pz 41 -0.287478 3 H pz 5 0.219846 1 O px 30 -0.207618 2 H px - + Vector 13 Occ=0.000000D+00 E= 3.082438D-01 Symmetry=a1 - MO Center= -1.6D-14, -1.3D-15, -1.5D-01, r^2= 4.6D+00 + MO Center= -4.7D-15, -4.3D-17, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.575984 1 O s 25 -2.365277 2 H s @@ -591,15 +606,16 @@ task dft property 32 -0.477805 2 H pz 41 -0.477805 3 H pz 26 -0.313607 2 H s 30 -0.312663 2 H px 35 -0.313607 3 H s 39 0.312663 3 H px - + Vector 14 Occ=0.000000D+00 E= 3.636753D-01 Symmetry=a2 - MO Center= -2.7D-16, -3.9D-18, -5.1D-01, r^2= 3.9D+00 + MO Center= 8.0D-17, 2.9D-16, -5.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.114694 2 H py 40 -1.114694 3 H py - + 19 -0.096961 1 O d -2 14 0.037346 1 O d -2 + Vector 15 Occ=0.000000D+00 E= 3.750542D-01 Symmetry=a1 - MO Center= -6.6D-15, -3.5D-18, -2.0D-01, r^2= 4.7D+00 + MO Center= -7.4D-15, 2.7D-17, -2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.497762 1 O s 25 -2.340953 2 H s @@ -607,17 +623,17 @@ task dft property 10 -0.734967 1 O pz 32 0.647258 2 H pz 41 0.647258 3 H pz 30 0.402540 2 H px 39 -0.402540 3 H px 26 -0.323016 2 H s - + Vector 16 Occ=0.000000D+00 E= 4.061352D-01 Symmetry=b2 - MO Center= 3.3D-16, -3.9D-16, -4.1D-01, r^2= 4.1D+00 + MO Center= 4.3D-17, -3.1D-17, -4.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.185648 1 O py 31 -1.175541 2 H py 40 -1.175541 3 H py 9 0.613872 1 O py - 6 0.175504 1 O py - + 6 0.175504 1 O py 20 -0.042509 1 O d -1 + Vector 17 Occ=0.000000D+00 E= 5.203878D-01 Symmetry=b1 - MO Center= 1.2D-14, 7.6D-17, -3.9D-01, r^2= 5.2D+00 + MO Center= 1.1D-14, -1.3D-16, -3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.140236 1 O px 30 -2.073689 2 H px @@ -625,82 +641,323 @@ task dft property 41 1.158296 3 H pz 26 -0.905452 2 H s 35 0.905452 3 H s 25 0.866256 2 H s 34 -0.866256 3 H s 8 0.229486 1 O px - - + + Vector 18 Occ=0.000000D+00 E= 5.925852D-01 Symmetry=a1 + MO Center= -2.3D-13, -1.8D-16, -6.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.398339 1 O s 25 -3.066930 2 H s + 34 -3.066930 3 H s 3 2.606507 1 O s + 30 1.306724 2 H px 39 -1.306724 3 H px + 32 -1.159464 2 H pz 41 -1.159464 3 H pz + 26 -0.561789 2 H s 35 -0.561789 3 H s + + Vector 19 Occ=0.000000D+00 E= 6.137014D-01 Symmetry=b1 + MO Center= 2.6D-13, -1.0D-29, -3.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 7.668866 2 H s 34 -7.668866 3 H s + 30 -3.205435 2 H px 39 -3.205435 3 H px + 11 -2.081704 1 O px 32 1.558963 2 H pz + 41 -1.558963 3 H pz 8 -1.537277 1 O px + 26 1.367057 2 H s 35 -1.367057 3 H s + + Vector 20 Occ=0.000000D+00 E= 7.276653D-01 Symmetry=b1 + MO Center= -5.1D-15, -2.0D-30, -1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.398522 2 H s 34 -4.398522 3 H s + 11 -1.666229 1 O px 30 -1.019817 2 H px + 39 -1.019817 3 H px 8 -0.673607 1 O px + 22 -0.671007 1 O d 1 24 -0.436219 2 H s + 33 0.436219 3 H s 26 0.425310 2 H s + + Vector 21 Occ=0.000000D+00 E= 8.445160D-01 Symmetry=a1 + MO Center= -6.0D-15, -1.1D-15, -2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.259992 1 O s 25 -3.563984 2 H s + 34 -3.563984 3 H s 13 -1.307935 1 O pz + 3 1.145750 1 O s 23 0.707256 1 O d 2 + 24 0.527770 2 H s 33 0.527770 3 H s + 32 -0.368497 2 H pz 41 -0.368497 3 H pz + + Vector 22 Occ=0.000000D+00 E= 1.009583D+00 Symmetry=b2 + MO Center= -9.0D-15, -1.9D-16, 4.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.098476 1 O d -1 12 -0.758177 1 O py + 31 0.585727 2 H py 40 0.585727 3 H py + 6 -0.228681 1 O py 9 0.026029 1 O py + + Vector 23 Occ=0.000000D+00 E= 1.021391D+00 Symmetry=a1 + MO Center= -9.2D-15, -1.5D-15, 3.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.116756 1 O d 0 4 -0.974379 1 O s + 32 0.695066 2 H pz 41 0.695066 3 H pz + 25 0.691073 2 H s 34 0.691073 3 H s + 3 -0.596592 1 O s 13 -0.514152 1 O pz + 7 -0.150561 1 O pz 10 0.132048 1 O pz + + Vector 24 Occ=0.000000D+00 E= 1.056577D+00 Symmetry=a2 + MO Center= 9.9D-15, 1.7D-16, -2.0D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.221069 1 O d -2 31 -0.771285 2 H py + 40 0.771285 3 H py 28 0.045920 2 H py + 37 -0.045920 3 H py + + Vector 25 Occ=0.000000D+00 E= 1.183237D+00 Symmetry=a1 + MO Center= -1.1D-16, -6.6D-18, -1.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.547621 1 O s 25 -2.567827 2 H s + 34 -2.567827 3 H s 3 1.563395 1 O s + 10 -1.265695 1 O pz 13 -0.783135 1 O pz + 23 -0.754505 1 O d 2 30 0.715628 2 H px + 39 -0.715628 3 H px 7 0.577720 1 O pz + + Vector 26 Occ=0.000000D+00 E= 1.318589D+00 Symmetry=b2 + MO Center= -6.4D-15, 2.9D-15, -1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.628746 1 O py 6 -0.963026 1 O py + 31 -0.614882 2 H py 40 -0.614882 3 H py + 20 -0.432319 1 O d -1 12 0.160784 1 O py + + Vector 27 Occ=0.000000D+00 E= 1.339796D+00 Symmetry=b1 + MO Center= 2.4D-14, 4.7D-17, 2.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.739973 2 H s 34 -4.739973 3 H s + 8 -2.054697 1 O px 30 -1.337097 2 H px + 39 -1.337097 3 H px 32 1.156039 2 H pz + 41 -1.156039 3 H pz 11 -1.142904 1 O px + 22 0.766695 1 O d 1 5 0.607010 1 O px + + Vector 28 Occ=0.000000D+00 E= 1.436063D+00 Symmetry=a1 + MO Center= -3.0D-14, 8.1D-17, 2.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.574529 1 O pz 4 -1.403779 1 O s + 24 0.885127 2 H s 33 0.885127 3 H s + 23 -0.805989 1 O d 2 7 -0.660612 1 O pz + 2 -0.516893 1 O s 3 0.434943 1 O s + 25 0.277571 2 H s 34 0.277571 3 H s + + Vector 29 Occ=0.000000D+00 E= 1.857080D+00 Symmetry=b1 + MO Center= 1.4D-14, -2.1D-16, -3.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.024646 1 O px 25 -0.756580 2 H s + 34 0.756580 3 H s 8 0.752297 1 O px + 22 0.661170 1 O d 1 29 0.659078 2 H pz + 38 -0.659078 3 H pz 32 -0.643227 2 H pz + 41 0.643227 3 H pz 27 0.498292 2 H px + + Vector 30 Occ=0.000000D+00 E= 1.873919D+00 Symmetry=a2 + MO Center= 6.8D-14, 1.1D-16, -2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.947772 2 H py 37 0.947772 3 H py + 19 0.879850 1 O d -2 31 0.087360 2 H py + 40 -0.087360 3 H py 14 -0.071516 1 O d -2 + + Vector 31 Occ=0.000000D+00 E= 1.968195D+00 Symmetry=b2 + MO Center= -6.2D-14, 6.2D-17, -4.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.993654 2 H py 37 0.993654 3 H py + 9 -0.785627 1 O py 20 0.702483 1 O d -1 + 12 0.171701 1 O py 31 -0.084548 2 H py + 40 -0.084548 3 H py 15 -0.061517 1 O d -1 + + Vector 32 Occ=0.000000D+00 E= 2.232427D+00 Symmetry=a1 + MO Center= -8.3D-15, 2.5D-18, -2.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.714132 1 O s 4 1.291586 1 O s + 21 -1.290684 1 O d 0 25 -1.046501 2 H s + 34 -1.046501 3 H s 29 -0.963328 2 H pz + 38 -0.963328 3 H pz 23 0.738240 1 O d 2 + 2 -0.643562 1 O s 27 -0.636507 2 H px + + Vector 33 Occ=0.000000D+00 E= 2.277523D+00 Symmetry=b1 + MO Center= 9.4D-16, 2.7D-17, -3.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.621934 2 H s 34 -2.621934 3 H s + 8 -1.944907 1 O px 30 -1.214744 2 H px + 39 -1.214744 3 H px 5 0.925646 1 O px + 27 0.702437 2 H px 36 0.702437 3 H px + 24 0.662867 2 H s 33 -0.662867 3 H s + + Vector 34 Occ=0.000000D+00 E= 2.422381D+00 Symmetry=a1 + MO Center= 1.9D-14, 1.0D-17, -3.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.133342 1 O s 2 -1.644528 1 O s + 4 1.459063 1 O s 25 -1.049330 2 H s + 34 -1.049330 3 H s 1 -0.733132 1 O s + 30 0.594112 2 H px 39 -0.594112 3 H px + 29 0.574716 2 H pz 38 0.574716 3 H pz + + Vector 35 Occ=0.000000D+00 E= 2.539255D+00 Symmetry=b1 + MO Center= -1.7D-14, 1.8D-17, -2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.396129 2 H s 34 -4.396129 3 H s + 8 -3.764613 1 O px 24 2.180433 2 H s + 33 -2.180433 3 H s 22 -1.961117 1 O d 1 + 30 -1.291906 2 H px 39 -1.291906 3 H px + 11 -1.175044 1 O px 29 0.629068 2 H pz + + Vector 36 Occ=0.000000D+00 E= 2.781657D+00 Symmetry=a1 + MO Center= 1.3D-14, 2.8D-17, -1.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.680079 1 O s 4 4.383997 1 O s + 25 -3.179706 2 H s 34 -3.179706 3 H s + 10 -2.368201 1 O pz 24 -1.688282 2 H s + 33 -1.688282 3 H s 2 -1.370081 1 O s + 27 0.910639 2 H px 36 -0.910639 3 H px + + Vector 37 Occ=0.000000D+00 E= 3.423420D+00 Symmetry=b2 + MO Center= 4.4D-16, 3.0D-17, 1.3D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.193611 1 O d -1 20 -0.678213 1 O d -1 + 12 0.315937 1 O py 31 -0.306432 2 H py + 40 -0.306432 3 H py 9 0.164542 1 O py + 28 0.108511 2 H py 37 0.108511 3 H py + 6 -0.046048 1 O py + + Vector 38 Occ=0.000000D+00 E= 3.436320D+00 Symmetry=a1 + MO Center= -2.6D-16, 1.3D-18, 1.3D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.193785 1 O d 0 3 0.631835 1 O s + 21 -0.624039 1 O d 0 32 -0.318704 2 H pz + 41 -0.318704 3 H pz 4 0.257223 1 O s + 13 0.241966 1 O pz 25 -0.215970 2 H s + 34 -0.215970 3 H s 2 -0.184447 1 O s + + Vector 39 Occ=0.000000D+00 E= 3.449952D+00 Symmetry=a2 + MO Center= -6.2D-16, -1.3D-17, 8.0D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.206250 1 O d -2 19 -0.705913 1 O d -2 + 31 0.332572 2 H py 40 -0.332572 3 H py + 28 -0.130351 2 H py 37 0.130351 3 H py + + Vector 40 Occ=0.000000D+00 E= 3.766231D+00 Symmetry=a1 + MO Center= 4.1D-15, 1.7D-17, 6.2D-04, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.594874 1 O s 4 1.658197 1 O s + 10 -1.461573 1 O pz 25 -1.346560 2 H s + 34 -1.346560 3 H s 24 -1.292504 2 H s + 33 -1.292504 3 H s 18 1.213016 1 O d 2 + 27 0.712398 2 H px 36 -0.712398 3 H px + + Vector 41 Occ=0.000000D+00 E= 4.035082D+00 Symmetry=b1 + MO Center= -8.3D-15, -4.0D-17, 3.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -2.515091 2 H s 34 2.515091 3 H s + 8 2.470495 1 O px 24 -1.541101 2 H s + 33 1.541101 3 H s 17 1.328048 1 O d 1 + 30 0.699941 2 H px 39 0.699941 3 H px + 27 0.677608 2 H px 36 0.677608 3 H px + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.934330D+01 Symmetry=a1 - MO Center= -7.7D-17, -3.1D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= 7.0D-18, 2.2D-22, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004216 1 O s - + Vector 2 Occ=1.000000D+00 E=-1.174437D+00 Symmetry=a1 - MO Center= -1.1D-15, -2.0D-17, -7.7D-02, r^2= 5.0D-01 + MO Center= -1.3D-16, -6.4D-18, -7.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.441606 1 O s 3 0.359421 1 O s 24 0.211619 2 H s 33 0.211619 3 H s - + 7 -0.105585 1 O pz 4 0.063600 1 O s + 27 -0.036161 2 H px 36 0.036161 3 H px + Vector 3 Occ=1.000000D+00 E=-6.628137D-01 Symmetry=b1 - MO Center= 9.9D-16, -6.0D-17, -9.1D-02, r^2= 7.6D-01 + MO Center= -1.2D-16, -3.3D-17, -9.1D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.514033 1 O px 24 0.352869 2 H s 33 -0.352869 3 H s 8 0.167433 1 O px - + 25 0.113063 2 H s 34 -0.113063 3 H s + 22 -0.036384 1 O d 1 29 0.032124 2 H pz + 38 -0.032124 3 H pz 17 0.025859 1 O d 1 + Vector 4 Occ=1.000000D+00 E=-5.220915D-01 Symmetry=a1 - MO Center= -5.1D-18, -1.4D-31, 1.8D-01, r^2= 7.3D-01 + MO Center= 1.6D-16, -1.7D-31, 1.8D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.552496 1 O pz 3 0.328394 1 O s 10 0.307276 1 O pz 24 -0.204210 2 H s 33 -0.204210 3 H s 2 0.162861 1 O s - + 4 0.102643 1 O s 25 -0.067558 2 H s + 34 -0.067558 3 H s 13 0.044808 1 O pz + Vector 5 Occ=1.000000D+00 E=-4.452076D-01 Symmetry=b2 - MO Center= -1.7D-16, 2.8D-16, 7.2D-02, r^2= 7.1D-01 + MO Center= -2.2D-18, 4.7D-18, 7.2D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.629814 1 O py 9 0.429737 1 O py - + 12 0.082566 1 O py 28 0.027862 2 H py + 37 0.027862 3 H py + Vector 6 Occ=0.000000D+00 E= 2.980439D-02 Symmetry=a1 - MO Center= -2.0D-14, -1.0D-16, -7.7D-01, r^2= 1.0D+01 + MO Center= 1.1D-16, -9.3D-32, -7.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.415709 1 O s 26 -0.786687 2 H s 35 -0.786687 3 H s 25 -0.479407 2 H s 34 -0.479407 3 H s 3 0.255007 1 O s - 13 -0.192048 1 O pz - + 13 -0.192048 1 O pz 10 -0.138776 1 O pz + 7 -0.085056 1 O pz 2 0.077583 1 O s + Vector 7 Occ=0.000000D+00 E= 5.636700D-02 Symmetry=b1 - MO Center= 4.7D-14, 1.3D-17, -8.2D-01, r^2= 1.5D+01 + MO Center= 4.7D-16, -5.9D-16, -8.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.917998 2 H s 35 -2.917998 3 H s 11 -0.810160 1 O px 25 0.565427 2 H s - 34 -0.565427 3 H s - + 34 -0.565427 3 H s 8 -0.144869 1 O px + 32 0.122626 2 H pz 41 -0.122626 3 H pz + 30 -0.095900 2 H px 39 -0.095900 3 H px + Vector 8 Occ=0.000000D+00 E= 1.614300D-01 Symmetry=a1 - MO Center= -2.1D-14, -9.2D-18, 8.4D-02, r^2= 8.6D+00 + MO Center= -1.8D-14, 2.4D-16, 8.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.129983 1 O s 13 -1.674871 1 O pz - 25 -1.578210 2 H s 34 -1.578210 3 H s + 25 -1.578209 2 H s 34 -1.578209 3 H s 26 -0.743764 2 H s 35 -0.743764 3 H s 30 0.359402 2 H px 39 -0.359402 3 H px 3 0.287850 1 O s 7 0.225830 1 O pz - + Vector 9 Occ=0.000000D+00 E= 1.885562D-01 Symmetry=b2 - MO Center= -1.0D-15, 1.8D-15, 3.6D-01, r^2= 6.3D+00 + MO Center= -3.5D-16, -1.7D-15, 3.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.402929 1 O py 31 -0.254077 2 H py 40 -0.254077 3 H py 9 -0.243609 1 O py - 6 -0.207934 1 O py - + 6 -0.207934 1 O py 20 -0.052412 1 O d -1 + Vector 10 Occ=0.000000D+00 E= 2.018401D-01 Symmetry=a1 - MO Center= -2.8D-14, -9.0D-16, 9.3D-02, r^2= 7.1D+00 + MO Center= -9.5D-15, 1.1D-15, 9.3D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.585052 1 O s 13 0.914017 1 O pz @@ -708,9 +965,9 @@ task dft property 32 -0.377343 2 H pz 41 -0.377343 3 H pz 30 0.316906 2 H px 39 -0.316906 3 H px 2 -0.188751 1 O s 3 -0.167928 1 O s - + Vector 11 Occ=0.000000D+00 E= 2.197627D-01 Symmetry=b1 - MO Center= 5.0D-14, -8.3D-17, -1.4D-01, r^2= 9.9D+00 + MO Center= 1.2D-14, -1.7D-30, -1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.747262 1 O px 26 -2.709028 2 H s @@ -718,9 +975,9 @@ task dft property 34 2.201460 3 H s 30 0.606193 2 H px 39 0.606193 3 H px 32 -0.580458 2 H pz 41 0.580458 3 H pz 5 -0.255842 1 O px - + Vector 12 Occ=0.000000D+00 E= 2.578946D-01 Symmetry=b1 - MO Center= 3.4D-15, 3.1D-31, -3.9D-02, r^2= 4.5D+00 + MO Center= 4.6D-15, -2.3D-30, -3.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.609296 2 H s 34 1.609296 3 H s @@ -728,9 +985,9 @@ task dft property 26 -0.301896 2 H s 35 0.301896 3 H s 32 0.287478 2 H pz 41 -0.287478 3 H pz 5 0.219846 1 O px 30 -0.207618 2 H px - + Vector 13 Occ=0.000000D+00 E= 3.082438D-01 Symmetry=a1 - MO Center= 6.2D-15, -6.0D-16, -1.5D-01, r^2= 4.6D+00 + MO Center= -1.8D-15, 1.3D-15, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.575984 1 O s 25 -2.365277 2 H s @@ -738,15 +995,16 @@ task dft property 32 -0.477805 2 H pz 41 -0.477805 3 H pz 26 -0.313607 2 H s 30 -0.312663 2 H px 35 -0.313607 3 H s 39 0.312663 3 H px - + Vector 14 Occ=0.000000D+00 E= 3.636753D-01 Symmetry=a2 - MO Center= 3.5D-16, -1.5D-17, -5.1D-01, r^2= 3.9D+00 + MO Center= -1.3D-16, 8.0D-16, -5.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.114694 2 H py 40 -1.114694 3 H py - + 19 -0.096961 1 O d -2 14 0.037346 1 O d -2 + Vector 15 Occ=0.000000D+00 E= 3.750542D-01 Symmetry=a1 - MO Center= 1.2D-15, -3.6D-16, -2.0D-01, r^2= 4.7D+00 + MO Center= -1.5D-14, -8.7D-16, -2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.497762 1 O s 25 -2.340953 2 H s @@ -754,17 +1012,17 @@ task dft property 10 -0.734967 1 O pz 32 0.647258 2 H pz 41 0.647258 3 H pz 30 0.402540 2 H px 39 -0.402540 3 H px 26 -0.323016 2 H s - + Vector 16 Occ=0.000000D+00 E= 4.061352D-01 Symmetry=b2 - MO Center= 3.7D-17, 1.4D-17, -4.1D-01, r^2= 4.1D+00 + MO Center= -5.2D-17, -8.4D-17, -4.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.185648 1 O py 31 -1.175541 2 H py 40 -1.175541 3 H py 9 0.613872 1 O py - 6 0.175504 1 O py - + 6 0.175504 1 O py 20 -0.042509 1 O d -1 + Vector 17 Occ=0.000000D+00 E= 5.203878D-01 Symmetry=b1 - MO Center= -6.5D-15, 1.5D-30, -3.9D-01, r^2= 5.2D+00 + MO Center= -3.7D-15, -6.6D-17, -3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.140236 1 O px 30 -2.073689 2 H px @@ -772,500 +1030,236 @@ task dft property 41 1.158296 3 H pz 26 -0.905452 2 H s 35 0.905452 3 H s 25 0.866256 2 H s 34 -0.866256 3 H s 8 0.229486 1 O px - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 39 40 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 41 - beta 41 - overlap 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.0000 (Exact = 0.0000) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09760123 - - moments of inertia (a.u.) - ------------------ - 2.197735387303 0.000000000000 0.000000000000 - 0.000000000000 6.322357589609 0.000000000000 - 0.000000000000 0.000000000000 4.124622202307 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 - 1 0 0 1 -0.758303 -0.379151 -0.379151 0.000000 - - 2 2 0 0 -3.296601 -3.694599 -3.694599 4.092598 - 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 -5.767151 -2.883576 -2.883576 0.000000 - 2 0 1 1 -0.000000 -0.000000 0.000000 0.000000 - 2 0 0 2 -4.770712 -3.367547 -3.367547 1.964381 - - - Task times cpu: 1.4s wall: 2.0s - - - NWChem Input Module - ------------------- - - - NWChem Property Module - ---------------------- - - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O aug-cc-pvdz 9 23 4s3p2d - H aug-cc-pvdz 5 9 3s2p - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 41 - number of shells: 19 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - CAM-PBE96 Exchange Functional 1.000 - Perdew 1991 LDA Correlation Functional 1.000 local - PerdewBurkeErnz. Correlation Functional 1.000 non-local - - Range-Separation Parameters - --------------------------- - Alpha : 0.25 - Beta : 0.75 - Gamma : 0.30 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 9.0 434 - H 0.35 45 11.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - 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): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 1.5 - Time prior to 1st pass: 1.5 - - Grid_pts file = ./h2o-campbe0.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 2386155 - - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12959068 - Stack Space remaining (MW): 13.11 13106716 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.2760231631 -8.55D+01 3.13D-07 1.69D-10 1.9 - 3.13D-07 1.69D-10 - d= 0,ls=0.0,diis 2 -76.2760231633 -2.83D-10 1.29D-07 2.24D-11 2.3 - 1.29D-07 2.24D-11 - - - Total DFT energy = -76.276023163337 - One electron energy = -122.939081284183 - Coulomb energy = 46.624891422456 - Exchange-Corr. energy = -9.153927970265 - Nuclear repulsion energy = 9.192094668657 - - Numeric. integr. density = 9.999999246641 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.934330D+01 - MO Center= -4.3D-17, 4.3D-19, 1.2D-01, r^2= 1.5D-02 + Vector 18 Occ=0.000000D+00 E= 5.925852D-01 Symmetry=a1 + MO Center= 1.3D-12, -2.7D-16, -6.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.004216 1 O s - - Vector 2 Occ=1.000000D+00 E=-1.174435D+00 - MO Center= 2.1D-14, 9.8D-16, -7.7D-02, r^2= 5.0D-01 + 4 5.398339 1 O s 25 -3.066930 2 H s + 34 -3.066930 3 H s 3 2.606507 1 O s + 30 1.306724 2 H px 39 -1.306724 3 H px + 32 -1.159464 2 H pz 41 -1.159464 3 H pz + 26 -0.561789 2 H s 35 -0.561789 3 H s + + Vector 19 Occ=0.000000D+00 E= 6.137014D-01 Symmetry=b1 + MO Center= -1.3D-12, -4.4D-29, -3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.441605 1 O s 3 0.359418 1 O s - 24 0.211621 2 H s 33 0.211621 3 H s - - Vector 3 Occ=1.000000D+00 E=-6.628129D-01 - MO Center= -1.4D-14, 1.0D-15, -9.1D-02, r^2= 7.6D-01 + 25 7.668866 2 H s 34 -7.668866 3 H s + 30 -3.205435 2 H px 39 -3.205435 3 H px + 11 -2.081704 1 O px 32 1.558963 2 H pz + 41 -1.558963 3 H pz 8 -1.537277 1 O px + 26 1.367057 2 H s 35 -1.367057 3 H s + + Vector 20 Occ=0.000000D+00 E= 7.276653D-01 Symmetry=b1 + MO Center= 5.3D-15, -5.1D-17, -1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.514032 1 O px 24 0.352869 2 H s - 33 -0.352869 3 H s 8 0.167432 1 O px - - Vector 4 Occ=1.000000D+00 E=-5.220922D-01 - MO Center= -2.3D-13, -7.8D-15, 1.8D-01, r^2= 7.3D-01 + 25 4.398522 2 H s 34 -4.398522 3 H s + 11 -1.666229 1 O px 30 -1.019817 2 H px + 39 -1.019817 3 H px 8 -0.673607 1 O px + 22 -0.671007 1 O d 1 24 -0.436219 2 H s + 33 0.436219 3 H s 26 0.425310 2 H s + + Vector 21 Occ=0.000000D+00 E= 8.445160D-01 Symmetry=a1 + MO Center= 1.0D-14, -1.2D-15, -2.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.552501 1 O pz 3 0.328388 1 O s - 10 0.307278 1 O pz 24 -0.204207 2 H s - 33 -0.204207 3 H s 2 0.162858 1 O s - - Vector 5 Occ=1.000000D+00 E=-4.452066D-01 - MO Center= 5.0D-15, 2.5D-15, 7.2D-02, r^2= 7.1D-01 + 4 5.259992 1 O s 25 -3.563984 2 H s + 34 -3.563984 3 H s 13 -1.307935 1 O pz + 3 1.145750 1 O s 23 0.707256 1 O d 2 + 24 0.527770 2 H s 33 0.527770 3 H s + 32 -0.368497 2 H pz 41 -0.368497 3 H pz + + Vector 22 Occ=0.000000D+00 E= 1.009583D+00 Symmetry=b2 + MO Center= -1.2D-14, -4.0D-16, 4.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.629812 1 O py 9 0.429736 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.980433D-02 - MO Center= -2.0D-08, 1.1D-12, -7.7D-01, r^2= 1.0D+01 + 20 1.098476 1 O d -1 12 -0.758177 1 O py + 31 0.585727 2 H py 40 0.585727 3 H py + 6 -0.228681 1 O py 9 0.026029 1 O py + + Vector 23 Occ=0.000000D+00 E= 1.021391D+00 Symmetry=a1 + MO Center= -7.8D-15, -1.4D-15, 3.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.415706 1 O s 26 -0.786687 2 H s - 35 -0.786687 3 H s 25 -0.479404 2 H s - 34 -0.479404 3 H s 3 0.255009 1 O s - 13 -0.192041 1 O pz - - Vector 7 Occ=0.000000D+00 E= 5.636699D-02 - MO Center= 1.7D-08, 8.5D-14, -8.2D-01, r^2= 1.5D+01 + 21 1.116756 1 O d 0 4 -0.974379 1 O s + 32 0.695066 2 H pz 41 0.695066 3 H pz + 25 0.691073 2 H s 34 0.691073 3 H s + 3 -0.596592 1 O s 13 -0.514152 1 O pz + 7 -0.150561 1 O pz 10 0.132048 1 O pz + + Vector 24 Occ=0.000000D+00 E= 1.056577D+00 Symmetry=a2 + MO Center= 1.1D-14, -7.9D-16, -2.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.918002 2 H s 35 -2.918002 3 H s - 11 -0.810163 1 O px 25 0.565430 2 H s - 34 -0.565430 3 H s - - Vector 8 Occ=0.000000D+00 E= 1.614299D-01 - MO Center= -2.5D-10, 1.7D-13, 8.4D-02, r^2= 8.6D+00 + 19 1.221069 1 O d -2 31 -0.771285 2 H py + 40 0.771285 3 H py 28 0.045920 2 H py + 37 -0.045920 3 H py + + Vector 25 Occ=0.000000D+00 E= 1.183237D+00 Symmetry=a1 + MO Center= -2.1D-15, -1.4D-18, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.129985 1 O s 13 -1.674875 1 O pz - 25 -1.578212 2 H s 34 -1.578212 3 H s - 26 -0.743764 2 H s 35 -0.743764 3 H s - 30 0.359403 2 H px 39 -0.359403 3 H px - 3 0.287849 1 O s 7 0.225826 1 O pz - - Vector 9 Occ=0.000000D+00 E= 1.885566D-01 - MO Center= 1.0D-13, -1.8D-12, 3.6D-01, r^2= 6.3D+00 + 4 3.547621 1 O s 25 -2.567827 2 H s + 34 -2.567827 3 H s 3 1.563395 1 O s + 10 -1.265695 1 O pz 13 -0.783135 1 O pz + 23 -0.754505 1 O d 2 30 0.715628 2 H px + 39 -0.715628 3 H px 7 0.577720 1 O pz + + Vector 26 Occ=0.000000D+00 E= 1.318589D+00 Symmetry=b2 + MO Center= -4.4D-15, 3.1D-15, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.402929 1 O py 31 -0.254077 2 H py - 40 -0.254077 3 H py 9 -0.243611 1 O py - 6 -0.207936 1 O py - - Vector 10 Occ=0.000000D+00 E= 2.018406D-01 - MO Center= -1.0D-08, 5.9D-13, 9.3D-02, r^2= 7.1D+00 + 9 1.628746 1 O py 6 -0.963026 1 O py + 31 -0.614882 2 H py 40 -0.614882 3 H py + 20 -0.432319 1 O d -1 12 0.160784 1 O py + + Vector 27 Occ=0.000000D+00 E= 1.339796D+00 Symmetry=b1 + MO Center= 1.4D-14, 6.6D-16, 2.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.585047 1 O s 13 0.914014 1 O pz - 26 -0.536899 2 H s 35 -0.536899 3 H s - 32 -0.377342 2 H pz 41 -0.377342 3 H pz - 30 0.316908 2 H px 39 -0.316908 3 H px - 2 -0.188753 1 O s 3 -0.167931 1 O s - - Vector 11 Occ=0.000000D+00 E= 2.197632D-01 - MO Center= 1.3D-08, -6.4D-14, -1.4D-01, r^2= 9.9D+00 + 25 4.739973 2 H s 34 -4.739973 3 H s + 8 -2.054697 1 O px 30 -1.337097 2 H px + 39 -1.337097 3 H px 32 1.156039 2 H pz + 41 -1.156039 3 H pz 11 -1.142904 1 O px + 22 0.766695 1 O d 1 5 0.607010 1 O px + + Vector 28 Occ=0.000000D+00 E= 1.436063D+00 Symmetry=a1 + MO Center= -3.0D-14, 9.4D-17, 2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.747270 1 O px 26 -2.709025 2 H s - 35 2.709025 3 H s 25 -2.201471 2 H s - 34 2.201471 3 H s 30 0.606193 2 H px - 39 0.606193 3 H px 32 -0.580457 2 H pz - 41 0.580457 3 H pz 5 -0.255841 1 O px - - Vector 12 Occ=0.000000D+00 E= 2.578951D-01 - MO Center= -3.2D-10, -6.9D-15, -3.9D-02, r^2= 4.5D+00 + 10 1.574529 1 O pz 4 -1.403779 1 O s + 24 0.885127 2 H s 33 0.885127 3 H s + 23 -0.805989 1 O d 2 7 -0.660612 1 O pz + 2 -0.516893 1 O s 3 0.434943 1 O s + 25 0.277571 2 H s 34 0.277571 3 H s + + Vector 29 Occ=0.000000D+00 E= 1.857080D+00 Symmetry=b1 + MO Center= 1.3D-14, -2.0D-16, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -1.609280 2 H s 34 1.609280 3 H s - 11 1.565167 1 O px 8 0.340207 1 O px - 26 -0.301880 2 H s 35 0.301880 3 H s - 32 0.287484 2 H pz 41 -0.287484 3 H pz - 5 0.219847 1 O px 30 -0.207621 2 H px - - Vector 13 Occ=0.000000D+00 E= 3.082437D-01 - MO Center= 3.8D-11, 2.0D-13, -1.5D-01, r^2= 4.6D+00 + 11 1.024646 1 O px 25 -0.756580 2 H s + 34 0.756580 3 H s 8 0.752297 1 O px + 22 0.661170 1 O d 1 29 0.659078 2 H pz + 38 -0.659078 3 H pz 32 -0.643227 2 H pz + 41 0.643227 3 H pz 27 0.498292 2 H px + + Vector 30 Occ=0.000000D+00 E= 1.873919D+00 Symmetry=a2 + MO Center= 5.3D-14, 1.8D-16, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.576002 1 O s 25 -2.365284 2 H s - 34 -2.365284 3 H s 13 -0.614138 1 O pz - 32 -0.477804 2 H pz 41 -0.477804 3 H pz - 26 -0.313609 2 H s 30 -0.312660 2 H px - 35 -0.313609 3 H s 39 0.312660 3 H px - - Vector 14 Occ=0.000000D+00 E= 3.636750D-01 - MO Center= -6.7D-13, -5.2D-14, -5.1D-01, r^2= 3.9D+00 + 28 -0.947772 2 H py 37 0.947772 3 H py + 19 0.879850 1 O d -2 31 0.087360 2 H py + 40 -0.087360 3 H py 14 -0.071516 1 O d -2 + + Vector 31 Occ=0.000000D+00 E= 1.968195D+00 Symmetry=b2 + MO Center= -4.7D-14, 5.7D-17, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.114694 2 H py 40 -1.114694 3 H py - - Vector 15 Occ=0.000000D+00 E= 3.750544D-01 - MO Center= 5.3D-10, -8.4D-14, -2.0D-01, r^2= 4.7D+00 + 28 0.993654 2 H py 37 0.993654 3 H py + 9 -0.785627 1 O py 20 0.702483 1 O d -1 + 12 0.171701 1 O py 31 -0.084548 2 H py + 40 -0.084548 3 H py 15 -0.061517 1 O d -1 + + Vector 32 Occ=0.000000D+00 E= 2.232427D+00 Symmetry=a1 + MO Center= -1.1D-14, 4.8D-19, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.497739 1 O s 25 -2.340942 2 H s - 34 -2.340942 3 H s 13 -1.839334 1 O pz - 10 -0.734965 1 O pz 32 0.647261 2 H pz - 41 0.647261 3 H pz 30 0.402540 2 H px - 39 -0.402540 3 H px 26 -0.323015 2 H s - - Vector 16 Occ=0.000000D+00 E= 4.061354D-01 - MO Center= 5.6D-13, 2.0D-14, -4.1D-01, r^2= 4.1D+00 + 3 1.714132 1 O s 4 1.291586 1 O s + 21 -1.290684 1 O d 0 25 -1.046501 2 H s + 34 -1.046501 3 H s 29 -0.963328 2 H pz + 38 -0.963328 3 H pz 23 0.738240 1 O d 2 + 2 -0.643562 1 O s 27 -0.636507 2 H px + + Vector 33 Occ=0.000000D+00 E= 2.277523D+00 Symmetry=b1 + MO Center= 1.6D-15, -4.0D-17, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.185649 1 O py 31 -1.175541 2 H py - 40 -1.175541 3 H py 9 0.613873 1 O py - 6 0.175506 1 O py - - Vector 17 Occ=0.000000D+00 E= 5.203878D-01 - MO Center= -1.5D-10, -4.1D-15, -3.9D-01, r^2= 5.2D+00 + 25 2.621934 2 H s 34 -2.621934 3 H s + 8 -1.944907 1 O px 30 -1.214744 2 H px + 39 -1.214744 3 H px 5 0.925646 1 O px + 27 0.702437 2 H px 36 0.702437 3 H px + 24 0.662867 2 H s 33 -0.662867 3 H s + + Vector 34 Occ=0.000000D+00 E= 2.422381D+00 Symmetry=a1 + MO Center= 8.6D-16, -1.9D-19, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.140237 1 O px 30 -2.073691 2 H px - 39 -2.073691 3 H px 32 -1.158295 2 H pz - 41 1.158295 3 H pz 26 -0.905452 2 H s - 35 0.905452 3 H s 25 0.866259 2 H s - 34 -0.866259 3 H s 8 0.229486 1 O px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.934330D+01 - MO Center= -3.2D-17, 1.2D-18, 1.2D-01, r^2= 1.5D-02 + 3 2.133342 1 O s 2 -1.644528 1 O s + 4 1.459063 1 O s 25 -1.049330 2 H s + 34 -1.049330 3 H s 1 -0.733132 1 O s + 30 0.594112 2 H px 39 -0.594112 3 H px + 29 0.574716 2 H pz 38 0.574716 3 H pz + + Vector 35 Occ=0.000000D+00 E= 2.539255D+00 Symmetry=b1 + MO Center= -1.3D-14, 1.6D-16, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.004216 1 O s - - Vector 2 Occ=1.000000D+00 E=-1.174435D+00 - MO Center= 1.8D-14, 1.1D-15, -7.7D-02, r^2= 5.0D-01 + 25 4.396129 2 H s 34 -4.396129 3 H s + 8 -3.764613 1 O px 24 2.180433 2 H s + 33 -2.180433 3 H s 22 -1.961117 1 O d 1 + 30 -1.291906 2 H px 39 -1.291906 3 H px + 11 -1.175044 1 O px 29 0.629068 2 H pz + + Vector 36 Occ=0.000000D+00 E= 2.781657D+00 Symmetry=a1 + MO Center= 2.7D-14, 2.8D-17, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.441605 1 O s 3 0.359418 1 O s - 24 0.211621 2 H s 33 0.211621 3 H s - - Vector 3 Occ=1.000000D+00 E=-6.628129D-01 - MO Center= -1.3D-14, 1.1D-15, -9.1D-02, r^2= 7.6D-01 + 3 5.680079 1 O s 4 4.383997 1 O s + 25 -3.179706 2 H s 34 -3.179706 3 H s + 10 -2.368201 1 O pz 24 -1.688282 2 H s + 33 -1.688282 3 H s 2 -1.370081 1 O s + 27 0.910639 2 H px 36 -0.910639 3 H px + + Vector 37 Occ=0.000000D+00 E= 3.423420D+00 Symmetry=b2 + MO Center= 4.2D-16, 2.9D-17, 1.3D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.514032 1 O px 24 0.352869 2 H s - 33 -0.352869 3 H s 8 0.167432 1 O px - - Vector 4 Occ=1.000000D+00 E=-5.220922D-01 - MO Center= -2.3D-13, -7.5D-15, 1.8D-01, r^2= 7.3D-01 + 15 1.193611 1 O d -1 20 -0.678213 1 O d -1 + 12 0.315937 1 O py 31 -0.306432 2 H py + 40 -0.306432 3 H py 9 0.164542 1 O py + 28 0.108511 2 H py 37 0.108511 3 H py + 6 -0.046048 1 O py + + Vector 38 Occ=0.000000D+00 E= 3.436320D+00 Symmetry=a1 + MO Center= -3.2D-16, 1.9D-18, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.552501 1 O pz 3 0.328388 1 O s - 10 0.307278 1 O pz 24 -0.204207 2 H s - 33 -0.204207 3 H s 2 0.162858 1 O s - - Vector 5 Occ=1.000000D+00 E=-4.452066D-01 - MO Center= 4.9D-15, 1.8D-15, 7.2D-02, r^2= 7.1D-01 + 16 1.193785 1 O d 0 3 0.631835 1 O s + 21 -0.624039 1 O d 0 32 -0.318704 2 H pz + 41 -0.318704 3 H pz 4 0.257223 1 O s + 13 0.241966 1 O pz 25 -0.215970 2 H s + 34 -0.215970 3 H s 2 -0.184447 1 O s + + Vector 39 Occ=0.000000D+00 E= 3.449952D+00 Symmetry=a2 + MO Center= -5.4D-16, -2.5D-17, 8.0D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.629812 1 O py 9 0.429736 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.980433D-02 - MO Center= -2.0D-08, 1.1D-12, -7.7D-01, r^2= 1.0D+01 + 14 1.206250 1 O d -2 19 -0.705913 1 O d -2 + 31 0.332572 2 H py 40 -0.332572 3 H py + 28 -0.130351 2 H py 37 0.130351 3 H py + + Vector 40 Occ=0.000000D+00 E= 3.766231D+00 Symmetry=a1 + MO Center= 1.7D-14, 9.8D-18, 6.2D-04, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.415706 1 O s 26 -0.786687 2 H s - 35 -0.786687 3 H s 25 -0.479404 2 H s - 34 -0.479404 3 H s 3 0.255009 1 O s - 13 -0.192041 1 O pz - - Vector 7 Occ=0.000000D+00 E= 5.636699D-02 - MO Center= 1.7D-08, 8.5D-14, -8.2D-01, r^2= 1.5D+01 + 3 3.594874 1 O s 4 1.658197 1 O s + 10 -1.461573 1 O pz 25 -1.346560 2 H s + 34 -1.346560 3 H s 24 -1.292504 2 H s + 33 -1.292504 3 H s 18 1.213016 1 O d 2 + 27 0.712398 2 H px 36 -0.712398 3 H px + + Vector 41 Occ=0.000000D+00 E= 4.035082D+00 Symmetry=b1 + MO Center= -2.1D-14, -5.7D-18, 3.7D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.918002 2 H s 35 -2.918002 3 H s - 11 -0.810163 1 O px 25 0.565430 2 H s - 34 -0.565430 3 H s - - Vector 8 Occ=0.000000D+00 E= 1.614299D-01 - MO Center= -2.5D-10, 1.7D-13, 8.4D-02, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.129985 1 O s 13 -1.674875 1 O pz - 25 -1.578212 2 H s 34 -1.578212 3 H s - 26 -0.743764 2 H s 35 -0.743764 3 H s - 30 0.359403 2 H px 39 -0.359403 3 H px - 3 0.287849 1 O s 7 0.225826 1 O pz - - Vector 9 Occ=0.000000D+00 E= 1.885566D-01 - MO Center= 1.0D-13, -1.8D-12, 3.6D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.402929 1 O py 31 -0.254077 2 H py - 40 -0.254077 3 H py 9 -0.243611 1 O py - 6 -0.207936 1 O py - - Vector 10 Occ=0.000000D+00 E= 2.018406D-01 - MO Center= -1.0D-08, 5.9D-13, 9.3D-02, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.585047 1 O s 13 0.914014 1 O pz - 26 -0.536899 2 H s 35 -0.536899 3 H s - 32 -0.377342 2 H pz 41 -0.377342 3 H pz - 30 0.316908 2 H px 39 -0.316908 3 H px - 2 -0.188753 1 O s 3 -0.167931 1 O s - - Vector 11 Occ=0.000000D+00 E= 2.197632D-01 - MO Center= 1.3D-08, -6.5D-14, -1.4D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.747270 1 O px 26 -2.709025 2 H s - 35 2.709025 3 H s 25 -2.201471 2 H s - 34 2.201471 3 H s 30 0.606193 2 H px - 39 0.606193 3 H px 32 -0.580457 2 H pz - 41 0.580457 3 H pz 5 -0.255841 1 O px - - Vector 12 Occ=0.000000D+00 E= 2.578951D-01 - MO Center= -3.2D-10, -6.9D-15, -3.9D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -1.609280 2 H s 34 1.609280 3 H s - 11 1.565167 1 O px 8 0.340207 1 O px - 26 -0.301880 2 H s 35 0.301880 3 H s - 32 0.287484 2 H pz 41 -0.287484 3 H pz - 5 0.219847 1 O px 30 -0.207621 2 H px - - Vector 13 Occ=0.000000D+00 E= 3.082437D-01 - MO Center= 3.8D-11, 2.0D-13, -1.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.576002 1 O s 25 -2.365284 2 H s - 34 -2.365284 3 H s 13 -0.614138 1 O pz - 32 -0.477804 2 H pz 41 -0.477804 3 H pz - 26 -0.313609 2 H s 30 -0.312660 2 H px - 35 -0.313609 3 H s 39 0.312660 3 H px - - Vector 14 Occ=0.000000D+00 E= 3.636750D-01 - MO Center= -6.8D-13, -5.0D-14, -5.1D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.114694 2 H py 40 -1.114694 3 H py - - Vector 15 Occ=0.000000D+00 E= 3.750544D-01 - MO Center= 5.3D-10, -8.6D-14, -2.0D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.497739 1 O s 25 -2.340942 2 H s - 34 -2.340942 3 H s 13 -1.839334 1 O pz - 10 -0.734965 1 O pz 32 0.647261 2 H pz - 41 0.647261 3 H pz 30 0.402540 2 H px - 39 -0.402540 3 H px 26 -0.323015 2 H s - - Vector 16 Occ=0.000000D+00 E= 4.061354D-01 - MO Center= 5.7D-13, 2.0D-14, -4.1D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.185649 1 O py 31 -1.175541 2 H py - 40 -1.175541 3 H py 9 0.613873 1 O py - 6 0.175506 1 O py - - Vector 17 Occ=0.000000D+00 E= 5.203878D-01 - MO Center= -1.5D-10, -4.4D-15, -3.9D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.140237 1 O px 30 -2.073691 2 H px - 39 -2.073691 3 H px 32 -1.158295 2 H pz - 41 1.158295 3 H pz 26 -0.905452 2 H s - 35 0.905452 3 H s 25 0.866259 2 H s - 34 -0.866259 3 H s 8 0.229486 1 O px - + 25 -2.515091 2 H s 34 2.515091 3 H s + 8 2.470495 1 O px 24 -1.541101 2 H s + 33 1.541101 3 H s 17 1.328048 1 O d 1 + 30 0.699941 2 H px 39 0.699941 3 H px + 27 0.677608 2 H px 36 0.677608 3 H px + alpha - beta orbital overlaps ----------------------------- @@ -1299,7 +1293,7 @@ task dft property Expectation value of S2: -------------------------- = -0.0000 (Exact = 0.0000) - + center of mass -------------- @@ -1310,25 +1304,1001 @@ task dft property 2.197735387303 0.000000000000 0.000000000000 0.000000000000 6.322357589609 0.000000000000 0.000000000000 0.000000000000 4.124622202307 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.758323 -0.379161 -0.379161 0.000000 - - 2 2 0 0 -3.296597 -3.694597 -3.694597 4.092598 - 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 -5.767175 -2.883587 -2.883587 0.000000 + + 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.758303 -0.379151 -0.379151 0.000000 + + 2 2 0 0 -3.296601 -3.694599 -3.694599 4.092598 + 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 -5.767151 -2.883576 -2.883576 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.770678 -3.367529 -3.367529 1.964381 - + 2 0 0 2 -4.770712 -3.367547 -3.367547 1.964381 + + + Task times cpu: 2.4s wall: 3.3s + + + NWChem Input Module + ------------------- + + + NWChem Property Module + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O aug-cc-pvdz 9 23 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 41 + number of shells: 19 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-PBE96 Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.25 + Beta : 0.75 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 9.0 434 + H 0.35 45 11.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + 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): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3.5 + Time prior to 1st pass: 3.6 + + Grid_pts file = ./h2o-campbe0.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 506625431 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.67 6667598 + Stack Space remaining (MW): 13.11 13106708 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.2760231630 -8.55D+01 3.13D-07 1.69D-10 4.3 + 3.13D-07 1.69D-10 + d= 0,ls=0.0,diis 2 -76.2760231633 -2.83D-10 1.89D-07 2.24D-11 5.1 + 1.89D-07 2.24D-11 + + + Total DFT energy = -76.276023163317 + One electron energy = -122.939081284200 + Coulomb energy = 46.624891422496 + Exchange-Corr. energy = -9.153927970270 + Nuclear repulsion energy = 9.192094668657 + + Numeric. integr. density = 9.999999246647 + + Total iterative time = 1.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.934330D+01 + MO Center= 5.0D-18, 1.6D-18, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004216 1 O s + + Vector 2 Occ=1.000000D+00 E=-1.174435D+00 + MO Center= 2.4D-15, 3.8D-15, -7.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.441605 1 O s 3 0.359418 1 O s + 24 0.211621 2 H s 33 0.211621 3 H s + 7 -0.105585 1 O pz 4 0.063600 1 O s + 27 -0.036161 2 H px 36 0.036161 3 H px + + Vector 3 Occ=1.000000D+00 E=-6.628131D-01 + MO Center= -6.3D-14, 6.7D-15, -9.1D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.514032 1 O px 24 0.352869 2 H s + 33 -0.352869 3 H s 8 0.167432 1 O px + 25 0.113064 2 H s 34 -0.113064 3 H s + 22 -0.036385 1 O d 1 29 0.032124 2 H pz + 38 -0.032124 3 H pz 17 0.025859 1 O d 1 + + Vector 4 Occ=1.000000D+00 E=-5.220927D-01 + MO Center= -1.5D-14, -8.8D-15, 1.8D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.552502 1 O pz 3 0.328387 1 O s + 10 0.307278 1 O pz 24 -0.204207 2 H s + 33 -0.204207 3 H s 2 0.162858 1 O s + 4 0.102643 1 O s 25 -0.067550 2 H s + 34 -0.067550 3 H s 13 0.044806 1 O pz + + Vector 5 Occ=1.000000D+00 E=-4.452068D-01 + MO Center= 2.4D-14, 2.4D-15, 7.2D-02, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.629812 1 O py 9 0.429735 1 O py + 12 0.082568 1 O py 28 0.027863 2 H py + 37 0.027863 3 H py + + Vector 6 Occ=0.000000D+00 E= 2.980429D-02 + MO Center= 3.3D-11, 8.4D-13, -7.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.415705 1 O s 26 -0.786687 2 H s + 35 -0.786687 3 H s 25 -0.479403 2 H s + 34 -0.479403 3 H s 3 0.255010 1 O s + 13 -0.192040 1 O pz 10 -0.138772 1 O pz + 7 -0.085050 1 O pz 2 0.077585 1 O s + + Vector 7 Occ=0.000000D+00 E= 5.636697D-02 + MO Center= -2.9D-11, 7.0D-14, -8.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.918003 2 H s 35 -2.918003 3 H s + 11 -0.810164 1 O px 25 0.565430 2 H s + 34 -0.565430 3 H s 8 -0.144869 1 O px + 32 0.122627 2 H pz 41 -0.122627 3 H pz + 30 -0.095901 2 H px 39 -0.095901 3 H px + + Vector 8 Occ=0.000000D+00 E= 1.614299D-01 + MO Center= 1.7D-13, 2.4D-13, 8.4D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.129986 1 O s 13 -1.674874 1 O pz + 25 -1.578212 2 H s 34 -1.578212 3 H s + 26 -0.743765 2 H s 35 -0.743765 3 H s + 30 0.359403 2 H px 39 -0.359403 3 H px + 3 0.287848 1 O s 7 0.225825 1 O pz + + Vector 9 Occ=0.000000D+00 E= 1.885567D-01 + MO Center= 1.4D-13, -1.6D-12, 3.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.402929 1 O py 31 -0.254077 2 H py + 40 -0.254077 3 H py 9 -0.243611 1 O py + 6 -0.207936 1 O py 20 -0.052412 1 O d -1 + + Vector 10 Occ=0.000000D+00 E= 2.018406D-01 + MO Center= 2.2D-12, 4.3D-13, 9.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.585041 1 O s 13 0.914015 1 O pz + 26 -0.536898 2 H s 35 -0.536898 3 H s + 32 -0.377341 2 H pz 41 -0.377341 3 H pz + 30 0.316908 2 H px 39 -0.316908 3 H px + 2 -0.188753 1 O s 3 -0.167932 1 O s + + Vector 11 Occ=0.000000D+00 E= 2.197632D-01 + MO Center= -4.9D-12, -4.4D-14, -1.4D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.747268 1 O px 26 -2.709025 2 H s + 35 2.709025 3 H s 25 -2.201469 2 H s + 34 2.201469 3 H s 30 0.606193 2 H px + 39 0.606193 3 H px 32 -0.580457 2 H pz + 41 0.580457 3 H pz 5 -0.255841 1 O px + + Vector 12 Occ=0.000000D+00 E= 2.578951D-01 + MO Center= -7.2D-13, -3.4D-15, -3.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -1.609281 2 H s 34 1.609281 3 H s + 11 1.565169 1 O px 8 0.340207 1 O px + 26 -0.301882 2 H s 35 0.301882 3 H s + 32 0.287484 2 H pz 41 -0.287484 3 H pz + 5 0.219846 1 O px 30 -0.207620 2 H px + + Vector 13 Occ=0.000000D+00 E= 3.082437D-01 + MO Center= -6.4D-14, 2.4D-13, -1.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.576005 1 O s 25 -2.365284 2 H s + 34 -2.365284 3 H s 13 -0.614138 1 O pz + 32 -0.477804 2 H pz 41 -0.477804 3 H pz + 26 -0.313610 2 H s 30 -0.312660 2 H px + 35 -0.313610 3 H s 39 0.312660 3 H px + + Vector 14 Occ=0.000000D+00 E= 3.636749D-01 + MO Center= 4.9D-13, -2.9D-14, -5.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.114694 2 H py 40 -1.114694 3 H py + 19 -0.096960 1 O d -2 14 0.037346 1 O d -2 + + Vector 15 Occ=0.000000D+00 E= 3.750544D-01 + MO Center= -3.4D-13, 1.2D-14, -2.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.497737 1 O s 25 -2.340941 2 H s + 34 -2.340941 3 H s 13 -1.839334 1 O pz + 10 -0.734965 1 O pz 32 0.647262 2 H pz + 41 0.647262 3 H pz 30 0.402540 2 H px + 39 -0.402540 3 H px 26 -0.323015 2 H s + + Vector 16 Occ=0.000000D+00 E= 4.061354D-01 + MO Center= -6.3D-13, -3.8D-14, -4.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.185649 1 O py 31 -1.175541 2 H py + 40 -1.175541 3 H py 9 0.613874 1 O py + 6 0.175506 1 O py 20 -0.042509 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 5.203877D-01 + MO Center= -6.5D-14, -1.2D-14, -3.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.140237 1 O px 30 -2.073691 2 H px + 39 -2.073691 3 H px 32 -1.158295 2 H pz + 41 1.158295 3 H pz 26 -0.905452 2 H s + 35 0.905452 3 H s 25 0.866258 2 H s + 34 -0.866258 3 H s 8 0.229486 1 O px + + Vector 18 Occ=0.000000D+00 E= 5.925849D-01 + MO Center= 2.8D-12, 5.3D-14, -6.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.398340 1 O s 25 -3.066931 2 H s + 34 -3.066931 3 H s 3 2.606509 1 O s + 30 1.306724 2 H px 39 -1.306724 3 H px + 32 -1.159464 2 H pz 41 -1.159464 3 H pz + 26 -0.561789 2 H s 35 -0.561789 3 H s + + Vector 19 Occ=0.000000D+00 E= 6.137013D-01 + MO Center= -3.0D-12, -7.1D-15, -3.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 7.668864 2 H s 34 -7.668864 3 H s + 30 -3.205433 2 H px 39 -3.205433 3 H px + 11 -2.081703 1 O px 32 1.558963 2 H pz + 41 -1.558963 3 H pz 8 -1.537277 1 O px + 26 1.367056 2 H s 35 -1.367056 3 H s + + Vector 20 Occ=0.000000D+00 E= 7.276649D-01 + MO Center= -4.9D-13, 2.8D-14, -1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.398529 2 H s 34 -4.398529 3 H s + 11 -1.666233 1 O px 30 -1.019819 2 H px + 39 -1.019819 3 H px 8 -0.673608 1 O px + 22 -0.671006 1 O d 1 24 -0.436220 2 H s + 33 0.436220 3 H s 26 0.425312 2 H s + + Vector 21 Occ=0.000000D+00 E= 8.445156D-01 + MO Center= 2.2D-13, -5.2D-14, -2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.259996 1 O s 25 -3.563986 2 H s + 34 -3.563986 3 H s 13 -1.307936 1 O pz + 3 1.145748 1 O s 23 0.707256 1 O d 2 + 24 0.527771 2 H s 33 0.527771 3 H s + 32 -0.368496 2 H pz 41 -0.368496 3 H pz + + Vector 22 Occ=0.000000D+00 E= 1.009583D+00 + MO Center= -5.0D-15, 1.8D-14, 4.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.098476 1 O d -1 12 -0.758177 1 O py + 31 0.585728 2 H py 40 0.585728 3 H py + 6 -0.228679 1 O py 9 0.026028 1 O py + + Vector 23 Occ=0.000000D+00 E= 1.021391D+00 + MO Center= 5.4D-14, -1.3D-13, 3.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.116756 1 O d 0 4 -0.974376 1 O s + 32 0.695066 2 H pz 41 0.695066 3 H pz + 25 0.691072 2 H s 34 0.691072 3 H s + 3 -0.596592 1 O s 13 -0.514152 1 O pz + 7 -0.150558 1 O pz 10 0.132047 1 O pz + + Vector 24 Occ=0.000000D+00 E= 1.056577D+00 + MO Center= 1.4D-13, -7.7D-15, -2.0D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.221068 1 O d -2 31 -0.771285 2 H py + 40 0.771285 3 H py 28 0.045921 2 H py + 37 -0.045921 3 H py + + Vector 25 Occ=0.000000D+00 E= 1.183237D+00 + MO Center= 1.8D-14, -7.7D-14, -1.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.547621 1 O s 25 -2.567827 2 H s + 34 -2.567827 3 H s 3 1.563396 1 O s + 10 -1.265694 1 O pz 13 -0.783135 1 O pz + 23 -0.754505 1 O d 2 30 0.715628 2 H px + 39 -0.715628 3 H px 7 0.577719 1 O pz + + Vector 26 Occ=0.000000D+00 E= 1.318590D+00 + MO Center= -9.6D-14, 1.1D-14, -1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.628746 1 O py 6 -0.963027 1 O py + 31 -0.614881 2 H py 40 -0.614881 3 H py + 20 -0.432318 1 O d -1 12 0.160783 1 O py + + Vector 27 Occ=0.000000D+00 E= 1.339796D+00 + MO Center= -2.7D-14, 1.5D-14, 2.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.739969 2 H s 34 -4.739969 3 H s + 8 -2.054696 1 O px 30 -1.337095 2 H px + 39 -1.337095 3 H px 32 1.156039 2 H pz + 41 -1.156039 3 H pz 11 -1.142902 1 O px + 22 0.766695 1 O d 1 5 0.607009 1 O px + + Vector 28 Occ=0.000000D+00 E= 1.436063D+00 + MO Center= 1.1D-13, 6.0D-14, 2.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.574532 1 O pz 4 -1.403786 1 O s + 24 0.885126 2 H s 33 0.885126 3 H s + 23 -0.805988 1 O d 2 7 -0.660612 1 O pz + 2 -0.516892 1 O s 3 0.434939 1 O s + 25 0.277577 2 H s 34 0.277577 3 H s + + Vector 29 Occ=0.000000D+00 E= 1.857080D+00 + MO Center= 2.6D-14, 2.3D-14, -3.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.024646 1 O px 25 -0.756579 2 H s + 34 0.756579 3 H s 8 0.752296 1 O px + 22 0.661170 1 O d 1 29 0.659078 2 H pz + 38 -0.659078 3 H pz 32 -0.643226 2 H pz + 41 0.643226 3 H pz 27 0.498291 2 H px + + Vector 30 Occ=0.000000D+00 E= 1.873919D+00 + MO Center= 1.1D-12, -2.6D-14, -2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.947772 2 H py 37 0.947772 3 H py + 19 0.879850 1 O d -2 31 0.087360 2 H py + 40 -0.087360 3 H py 14 -0.071516 1 O d -2 + + Vector 31 Occ=0.000000D+00 E= 1.968194D+00 + MO Center= -1.1D-12, -7.3D-15, -4.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.993654 2 H py 37 0.993654 3 H py + 9 -0.785627 1 O py 20 0.702483 1 O d -1 + 12 0.171701 1 O py 31 -0.084548 2 H py + 40 -0.084548 3 H py 15 -0.061517 1 O d -1 + + Vector 32 Occ=0.000000D+00 E= 2.232427D+00 + MO Center= 1.1D-13, 1.9D-15, -2.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.714127 1 O s 4 1.291582 1 O s + 21 -1.290685 1 O d 0 25 -1.046498 2 H s + 34 -1.046498 3 H s 29 -0.963328 2 H pz + 38 -0.963328 3 H pz 23 0.738240 1 O d 2 + 2 -0.643559 1 O s 27 -0.636506 2 H px + + Vector 33 Occ=0.000000D+00 E= 2.277523D+00 + MO Center= 5.3D-13, -5.6D-15, -3.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.621937 2 H s 34 -2.621937 3 H s + 8 -1.944909 1 O px 30 -1.214745 2 H px + 39 -1.214745 3 H px 5 0.925646 1 O px + 27 0.702437 2 H px 36 0.702437 3 H px + 24 0.662867 2 H s 33 -0.662867 3 H s + + Vector 34 Occ=0.000000D+00 E= 2.422381D+00 + MO Center= -9.3D-13, -1.6D-15, -3.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.133340 1 O s 2 -1.644528 1 O s + 4 1.459061 1 O s 25 -1.049329 2 H s + 34 -1.049329 3 H s 1 -0.733131 1 O s + 30 0.594111 2 H px 39 -0.594111 3 H px + 29 0.574714 2 H pz 38 0.574714 3 H pz + + Vector 35 Occ=0.000000D+00 E= 2.539255D+00 + MO Center= -8.9D-13, -4.8D-15, -2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.396129 2 H s 34 -4.396129 3 H s + 8 -3.764614 1 O px 24 2.180433 2 H s + 33 -2.180433 3 H s 22 -1.961117 1 O d 1 + 30 -1.291905 2 H px 39 -1.291905 3 H px + 11 -1.175045 1 O px 29 0.629068 2 H pz + + Vector 36 Occ=0.000000D+00 E= 2.781657D+00 + MO Center= 7.9D-13, 3.5D-14, -1.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.680081 1 O s 4 4.383998 1 O s + 25 -3.179707 2 H s 34 -3.179707 3 H s + 10 -2.368201 1 O pz 24 -1.688282 2 H s + 33 -1.688282 3 H s 2 -1.370082 1 O s + 27 0.910638 2 H px 36 -0.910638 3 H px + + Vector 37 Occ=0.000000D+00 E= 3.423421D+00 + MO Center= 9.8D-15, -5.6D-15, 1.3D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.193611 1 O d -1 20 -0.678213 1 O d -1 + 12 0.315937 1 O py 31 -0.306432 2 H py + 40 -0.306432 3 H py 9 0.164542 1 O py + 28 0.108511 2 H py 37 0.108511 3 H py + 6 -0.046048 1 O py + + Vector 38 Occ=0.000000D+00 E= 3.436321D+00 + MO Center= -3.4D-15, 7.7D-15, 1.3D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.193785 1 O d 0 3 0.631836 1 O s + 21 -0.624039 1 O d 0 32 -0.318704 2 H pz + 41 -0.318704 3 H pz 4 0.257224 1 O s + 13 0.241966 1 O pz 25 -0.215970 2 H s + 34 -0.215970 3 H s 2 -0.184446 1 O s + + Vector 39 Occ=0.000000D+00 E= 3.449952D+00 + MO Center= -1.6D-14, -4.6D-16, 8.0D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.206250 1 O d -2 19 -0.705913 1 O d -2 + 31 0.332572 2 H py 40 -0.332572 3 H py + 28 -0.130351 2 H py 37 0.130351 3 H py + + Vector 40 Occ=0.000000D+00 E= 3.766231D+00 + MO Center= -2.7D-14, 1.4D-14, 6.2D-04, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.594874 1 O s 4 1.658197 1 O s + 10 -1.461572 1 O pz 25 -1.346560 2 H s + 34 -1.346560 3 H s 24 -1.292504 2 H s + 33 -1.292504 3 H s 18 1.213016 1 O d 2 + 27 0.712398 2 H px 36 -0.712398 3 H px + + Vector 41 Occ=0.000000D+00 E= 4.035082D+00 + MO Center= 2.7D-13, -2.3D-15, 3.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -2.515089 2 H s 34 2.515089 3 H s + 8 2.470494 1 O px 24 -1.541101 2 H s + 33 1.541101 3 H s 17 1.328048 1 O d 1 + 30 0.699940 2 H px 39 0.699940 3 H px + 27 0.677608 2 H px 36 0.677608 3 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.934330D+01 + MO Center= 6.8D-18, 1.5D-18, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004216 1 O s + + Vector 2 Occ=1.000000D+00 E=-1.174435D+00 + MO Center= 6.1D-15, 3.9D-15, -7.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.441605 1 O s 3 0.359418 1 O s + 24 0.211621 2 H s 33 0.211621 3 H s + 7 -0.105585 1 O pz 4 0.063600 1 O s + 27 -0.036161 2 H px 36 0.036161 3 H px + + Vector 3 Occ=1.000000D+00 E=-6.628131D-01 + MO Center= -6.7D-14, 6.6D-15, -9.1D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.514032 1 O px 24 0.352869 2 H s + 33 -0.352869 3 H s 8 0.167432 1 O px + 25 0.113064 2 H s 34 -0.113064 3 H s + 22 -0.036385 1 O d 1 29 0.032124 2 H pz + 38 -0.032124 3 H pz 17 0.025859 1 O d 1 + + Vector 4 Occ=1.000000D+00 E=-5.220927D-01 + MO Center= -1.4D-14, -9.5D-15, 1.8D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.552502 1 O pz 3 0.328387 1 O s + 10 0.307278 1 O pz 24 -0.204207 2 H s + 33 -0.204207 3 H s 2 0.162858 1 O s + 4 0.102643 1 O s 25 -0.067550 2 H s + 34 -0.067550 3 H s 13 0.044806 1 O pz + + Vector 5 Occ=1.000000D+00 E=-4.452068D-01 + MO Center= 2.4D-14, 3.3D-15, 7.2D-02, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.629812 1 O py 9 0.429735 1 O py + 12 0.082568 1 O py 28 0.027863 2 H py + 37 0.027863 3 H py + + Vector 6 Occ=0.000000D+00 E= 2.980429D-02 + MO Center= 3.3D-11, 8.3D-13, -7.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.415705 1 O s 26 -0.786687 2 H s + 35 -0.786687 3 H s 25 -0.479403 2 H s + 34 -0.479403 3 H s 3 0.255010 1 O s + 13 -0.192040 1 O pz 10 -0.138772 1 O pz + 7 -0.085050 1 O pz 2 0.077585 1 O s + + Vector 7 Occ=0.000000D+00 E= 5.636697D-02 + MO Center= -2.9D-11, 7.0D-14, -8.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.918003 2 H s 35 -2.918003 3 H s + 11 -0.810164 1 O px 25 0.565430 2 H s + 34 -0.565430 3 H s 8 -0.144869 1 O px + 32 0.122627 2 H pz 41 -0.122627 3 H pz + 30 -0.095901 2 H px 39 -0.095901 3 H px + + Vector 8 Occ=0.000000D+00 E= 1.614299D-01 + MO Center= 1.3D-13, 2.4D-13, 8.4D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.129986 1 O s 13 -1.674874 1 O pz + 25 -1.578212 2 H s 34 -1.578212 3 H s + 26 -0.743765 2 H s 35 -0.743765 3 H s + 30 0.359403 2 H px 39 -0.359403 3 H px + 3 0.287848 1 O s 7 0.225825 1 O pz + + Vector 9 Occ=0.000000D+00 E= 1.885567D-01 + MO Center= 1.3D-13, -1.6D-12, 3.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.402929 1 O py 31 -0.254077 2 H py + 40 -0.254077 3 H py 9 -0.243611 1 O py + 6 -0.207936 1 O py 20 -0.052412 1 O d -1 + + Vector 10 Occ=0.000000D+00 E= 2.018406D-01 + MO Center= 2.0D-12, 4.2D-13, 9.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.585041 1 O s 13 0.914015 1 O pz + 26 -0.536898 2 H s 35 -0.536898 3 H s + 32 -0.377341 2 H pz 41 -0.377341 3 H pz + 30 0.316908 2 H px 39 -0.316908 3 H px + 2 -0.188753 1 O s 3 -0.167932 1 O s + + Vector 11 Occ=0.000000D+00 E= 2.197632D-01 + MO Center= -4.6D-12, -4.1D-14, -1.4D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.747268 1 O px 26 -2.709025 2 H s + 35 2.709025 3 H s 25 -2.201469 2 H s + 34 2.201469 3 H s 30 0.606193 2 H px + 39 0.606193 3 H px 32 -0.580457 2 H pz + 41 0.580457 3 H pz 5 -0.255841 1 O px + + Vector 12 Occ=0.000000D+00 E= 2.578951D-01 + MO Center= -8.8D-13, -3.6D-15, -3.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -1.609281 2 H s 34 1.609281 3 H s + 11 1.565169 1 O px 8 0.340207 1 O px + 26 -0.301882 2 H s 35 0.301882 3 H s + 32 0.287484 2 H pz 41 -0.287484 3 H pz + 5 0.219846 1 O px 30 -0.207620 2 H px + + Vector 13 Occ=0.000000D+00 E= 3.082437D-01 + MO Center= 3.5D-14, 2.3D-13, -1.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.576005 1 O s 25 -2.365284 2 H s + 34 -2.365284 3 H s 13 -0.614138 1 O pz + 32 -0.477804 2 H pz 41 -0.477804 3 H pz + 26 -0.313610 2 H s 30 -0.312660 2 H px + 35 -0.313610 3 H s 39 0.312660 3 H px + + Vector 14 Occ=0.000000D+00 E= 3.636749D-01 + MO Center= 5.4D-13, -3.3D-14, -5.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.114694 2 H py 40 -1.114694 3 H py + 19 -0.096960 1 O d -2 14 0.037346 1 O d -2 + + Vector 15 Occ=0.000000D+00 E= 3.750544D-01 + MO Center= -1.3D-13, 1.3D-14, -2.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.497737 1 O s 25 -2.340941 2 H s + 34 -2.340941 3 H s 13 -1.839334 1 O pz + 10 -0.734965 1 O pz 32 0.647262 2 H pz + 41 0.647262 3 H pz 30 0.402540 2 H px + 39 -0.402540 3 H px 26 -0.323015 2 H s + + Vector 16 Occ=0.000000D+00 E= 4.061354D-01 + MO Center= -6.8D-13, -3.8D-14, -4.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.185649 1 O py 31 -1.175541 2 H py + 40 -1.175541 3 H py 9 0.613874 1 O py + 6 0.175506 1 O py 20 -0.042509 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 5.203877D-01 + MO Center= -4.8D-14, -1.2D-14, -3.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.140237 1 O px 30 -2.073691 2 H px + 39 -2.073691 3 H px 32 -1.158295 2 H pz + 41 1.158295 3 H pz 26 -0.905452 2 H s + 35 0.905452 3 H s 25 0.866258 2 H s + 34 -0.866258 3 H s 8 0.229486 1 O px + + Vector 18 Occ=0.000000D+00 E= 5.925849D-01 + MO Center= -1.1D-12, 5.3D-14, -6.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.398340 1 O s 25 -3.066931 2 H s + 34 -3.066931 3 H s 3 2.606509 1 O s + 30 1.306724 2 H px 39 -1.306724 3 H px + 32 -1.159464 2 H pz 41 -1.159464 3 H pz + 26 -0.561789 2 H s 35 -0.561789 3 H s + + Vector 19 Occ=0.000000D+00 E= 6.137013D-01 + MO Center= 9.0D-13, -6.3D-15, -3.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 7.668864 2 H s 34 -7.668864 3 H s + 30 -3.205433 2 H px 39 -3.205433 3 H px + 11 -2.081703 1 O px 32 1.558963 2 H pz + 41 -1.558963 3 H pz 8 -1.537277 1 O px + 26 1.367056 2 H s 35 -1.367056 3 H s + + Vector 20 Occ=0.000000D+00 E= 7.276649D-01 + MO Center= -6.8D-13, 2.8D-14, -1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.398529 2 H s 34 -4.398529 3 H s + 11 -1.666233 1 O px 30 -1.019819 2 H px + 39 -1.019819 3 H px 8 -0.673608 1 O px + 22 -0.671006 1 O d 1 24 -0.436220 2 H s + 33 0.436220 3 H s 26 0.425312 2 H s + + Vector 21 Occ=0.000000D+00 E= 8.445156D-01 + MO Center= 2.2D-13, -5.2D-14, -2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.259996 1 O s 25 -3.563986 2 H s + 34 -3.563986 3 H s 13 -1.307936 1 O pz + 3 1.145748 1 O s 23 0.707256 1 O d 2 + 24 0.527771 2 H s 33 0.527771 3 H s + 32 -0.368496 2 H pz 41 -0.368496 3 H pz + + Vector 22 Occ=0.000000D+00 E= 1.009583D+00 + MO Center= -7.3D-15, 1.7D-14, 4.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.098476 1 O d -1 12 -0.758177 1 O py + 31 0.585728 2 H py 40 0.585728 3 H py + 6 -0.228679 1 O py 9 0.026028 1 O py + + Vector 23 Occ=0.000000D+00 E= 1.021391D+00 + MO Center= 5.1D-14, -1.3D-13, 3.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.116756 1 O d 0 4 -0.974376 1 O s + 32 0.695066 2 H pz 41 0.695066 3 H pz + 25 0.691072 2 H s 34 0.691072 3 H s + 3 -0.596592 1 O s 13 -0.514152 1 O pz + 7 -0.150558 1 O pz 10 0.132047 1 O pz + + Vector 24 Occ=0.000000D+00 E= 1.056577D+00 + MO Center= 1.4D-13, -8.2D-15, -2.0D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.221068 1 O d -2 31 -0.771285 2 H py + 40 0.771285 3 H py 28 0.045921 2 H py + 37 -0.045921 3 H py + + Vector 25 Occ=0.000000D+00 E= 1.183237D+00 + MO Center= 1.1D-13, -7.6D-14, -1.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.547621 1 O s 25 -2.567827 2 H s + 34 -2.567827 3 H s 3 1.563396 1 O s + 10 -1.265694 1 O pz 13 -0.783135 1 O pz + 23 -0.754505 1 O d 2 30 0.715628 2 H px + 39 -0.715628 3 H px 7 0.577719 1 O pz + + Vector 26 Occ=0.000000D+00 E= 1.318590D+00 + MO Center= -9.6D-14, 1.1D-14, -1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.628746 1 O py 6 -0.963027 1 O py + 31 -0.614881 2 H py 40 -0.614881 3 H py + 20 -0.432318 1 O d -1 12 0.160783 1 O py + + Vector 27 Occ=0.000000D+00 E= 1.339796D+00 + MO Center= -5.4D-14, 1.5D-14, 2.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.739969 2 H s 34 -4.739969 3 H s + 8 -2.054696 1 O px 30 -1.337095 2 H px + 39 -1.337095 3 H px 32 1.156039 2 H pz + 41 -1.156039 3 H pz 11 -1.142902 1 O px + 22 0.766695 1 O d 1 5 0.607009 1 O px + + Vector 28 Occ=0.000000D+00 E= 1.436063D+00 + MO Center= 6.0D-14, 6.0D-14, 2.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.574532 1 O pz 4 -1.403786 1 O s + 24 0.885126 2 H s 33 0.885126 3 H s + 23 -0.805988 1 O d 2 7 -0.660612 1 O pz + 2 -0.516892 1 O s 3 0.434939 1 O s + 25 0.277577 2 H s 34 0.277577 3 H s + + Vector 29 Occ=0.000000D+00 E= 1.857080D+00 + MO Center= 2.2D-14, 2.3D-14, -3.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.024646 1 O px 25 -0.756579 2 H s + 34 0.756579 3 H s 8 0.752296 1 O px + 22 0.661170 1 O d 1 29 0.659078 2 H pz + 38 -0.659078 3 H pz 32 -0.643226 2 H pz + 41 0.643226 3 H pz 27 0.498291 2 H px + + Vector 30 Occ=0.000000D+00 E= 1.873919D+00 + MO Center= 1.0D-12, -2.6D-14, -2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.947772 2 H py 37 0.947772 3 H py + 19 0.879850 1 O d -2 31 0.087360 2 H py + 40 -0.087360 3 H py 14 -0.071516 1 O d -2 + + Vector 31 Occ=0.000000D+00 E= 1.968194D+00 + MO Center= -1.1D-12, -7.3D-15, -4.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.993654 2 H py 37 0.993654 3 H py + 9 -0.785627 1 O py 20 0.702483 1 O d -1 + 12 0.171701 1 O py 31 -0.084548 2 H py + 40 -0.084548 3 H py 15 -0.061517 1 O d -1 + + Vector 32 Occ=0.000000D+00 E= 2.232427D+00 + MO Center= 1.4D-13, 1.9D-15, -2.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.714127 1 O s 4 1.291582 1 O s + 21 -1.290685 1 O d 0 25 -1.046498 2 H s + 34 -1.046498 3 H s 29 -0.963328 2 H pz + 38 -0.963328 3 H pz 23 0.738240 1 O d 2 + 2 -0.643559 1 O s 27 -0.636506 2 H px + + Vector 33 Occ=0.000000D+00 E= 2.277523D+00 + MO Center= 5.2D-13, -5.4D-15, -3.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.621937 2 H s 34 -2.621937 3 H s + 8 -1.944909 1 O px 30 -1.214745 2 H px + 39 -1.214745 3 H px 5 0.925646 1 O px + 27 0.702437 2 H px 36 0.702437 3 H px + 24 0.662867 2 H s 33 -0.662867 3 H s + + Vector 34 Occ=0.000000D+00 E= 2.422381D+00 + MO Center= -9.2D-13, -1.5D-15, -3.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.133340 1 O s 2 -1.644528 1 O s + 4 1.459061 1 O s 25 -1.049329 2 H s + 34 -1.049329 3 H s 1 -0.733131 1 O s + 30 0.594111 2 H px 39 -0.594111 3 H px + 29 0.574714 2 H pz 38 0.574714 3 H pz + + Vector 35 Occ=0.000000D+00 E= 2.539255D+00 + MO Center= -9.8D-13, -5.3D-15, -2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.396129 2 H s 34 -4.396129 3 H s + 8 -3.764614 1 O px 24 2.180433 2 H s + 33 -2.180433 3 H s 22 -1.961117 1 O d 1 + 30 -1.291905 2 H px 39 -1.291905 3 H px + 11 -1.175045 1 O px 29 0.629068 2 H pz + + Vector 36 Occ=0.000000D+00 E= 2.781657D+00 + MO Center= 8.9D-13, 3.5D-14, -1.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.680081 1 O s 4 4.383998 1 O s + 25 -3.179707 2 H s 34 -3.179707 3 H s + 10 -2.368201 1 O pz 24 -1.688282 2 H s + 33 -1.688282 3 H s 2 -1.370082 1 O s + 27 0.910638 2 H px 36 -0.910638 3 H px + + Vector 37 Occ=0.000000D+00 E= 3.423421D+00 + MO Center= 9.4D-15, -5.6D-15, 1.3D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.193611 1 O d -1 20 -0.678213 1 O d -1 + 12 0.315937 1 O py 31 -0.306432 2 H py + 40 -0.306432 3 H py 9 0.164542 1 O py + 28 0.108511 2 H py 37 0.108511 3 H py + 6 -0.046048 1 O py + + Vector 38 Occ=0.000000D+00 E= 3.436321D+00 + MO Center= -3.8D-15, 7.6D-15, 1.3D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.193785 1 O d 0 3 0.631836 1 O s + 21 -0.624039 1 O d 0 32 -0.318704 2 H pz + 41 -0.318704 3 H pz 4 0.257224 1 O s + 13 0.241966 1 O pz 25 -0.215970 2 H s + 34 -0.215970 3 H s 2 -0.184446 1 O s + + Vector 39 Occ=0.000000D+00 E= 3.449952D+00 + MO Center= -1.6D-14, 2.1D-16, 8.0D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.206250 1 O d -2 19 -0.705913 1 O d -2 + 31 0.332572 2 H py 40 -0.332572 3 H py + 28 -0.130351 2 H py 37 0.130351 3 H py + + Vector 40 Occ=0.000000D+00 E= 3.766231D+00 + MO Center= -5.5D-14, 1.4D-14, 6.2D-04, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.594874 1 O s 4 1.658197 1 O s + 10 -1.461572 1 O pz 25 -1.346560 2 H s + 34 -1.346560 3 H s 24 -1.292504 2 H s + 33 -1.292504 3 H s 18 1.213016 1 O d 2 + 27 0.712398 2 H px 36 -0.712398 3 H px + + Vector 41 Occ=0.000000D+00 E= 4.035082D+00 + MO Center= 2.9D-13, -2.2D-15, 3.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -2.515089 2 H s 34 2.515089 3 H s + 8 2.470494 1 O px 24 -1.541101 2 H s + 33 1.541101 3 H s 17 1.328048 1 O d 1 + 30 0.699940 2 H px 39 0.699940 3 H px + 27 0.677608 2 H px 36 0.677608 3 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 40 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 41 + beta 41 + overlap 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09760123 + + moments of inertia (a.u.) + ------------------ + 2.197735387303 0.000000000000 0.000000000000 + 0.000000000000 6.322357589609 0.000000000000 + 0.000000000000 0.000000000000 4.124622202307 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.758326 -0.379163 -0.379163 0.000000 + + 2 2 0 0 -3.296595 -3.694596 -3.694596 4.092598 + 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 -5.767176 -2.883588 -2.883588 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.770672 -3.367527 -3.367527 1.964381 + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -1366,7 +2336,7 @@ task dft property frequency in a.u.: 0.0000000E+00 Perturbing field: electric Using El. Dipole Length Gauge - + Setting up CPKS with frequency omega = 0.00000000 a.u. STATIC response @@ -1374,8 +2344,8 @@ task dft property int_init: cando_txs set to always be F NWChem CPHF Module ------------------ - - + + int_init: cando_txs set to always be F scftype = UHF nalpha = 5 @@ -1387,7 +2357,7 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 4.205597498234466E-006 + SCF residual: 3.9686909620068752E-006 Iterative solution of linear equations @@ -1396,43 +2366,43 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 3.6 + Start time 6.0 iter nsub residual time ---- ------ -------- --------- - 1 3 1.13D+00 4.3 - 2 6 1.00D+00 5.1 - 3 9 1.69D-01 5.8 - 4 12 1.77D-02 6.6 - 5 15 1.97D-03 7.3 - 6 18 2.66D-04 8.1 - 7 21 2.52D-05 8.8 + 1 3 1.13D+00 7.3 + 2 6 1.00D+00 8.9 + 3 9 1.69D-01 10.3 + 4 12 1.77D-02 11.4 + 5 15 1.97D-03 12.9 + 6 18 2.66D-04 14.4 + 7 21 2.52D-05 15.9 int_init: cando_txs set to always be F Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 9.6244 -0.0000 0.0000 + 1 9.6244 -0.0000 -0.0000 2 -0.0000 8.4253 -0.0000 - 3 0.0000 -0.0000 8.8588 + 3 -0.0000 -0.0000 8.8588 ------------------------------------------ - average: 8.96947 + I 0.00000 + average: 8.96946 + I 0.00000 DFT Linear Response polarizability / au Frequency = 0.0000000 / au - Wavelength = Infinity / nm + Wavelength = -999999.0000000 / nm X Y Z ----------------------------------------------- - X 9.6243632 -0.0000000 0.0000000 - Y -0.0000000 8.4252565 -0.0000000 - Z 0.0000000 -0.0000000 8.8587768 + X 9.6243581 -0.0000000 -0.0000000 + Y -0.0000000 8.4252688 -0.0000000 + Z -0.0000000 -0.0000000 8.8587549 ----------------------------------------------- - Eigenvalues = 9.6243632 8.4252565 8.8587768 - Isotropic = 8.9694655 - Anisotropic = 0.8586655 + Eigenvalues = 9.6243581 8.4252688 8.8587549 + Isotropic = 8.9694606 + Anisotropic = 1.0516353 ----------------------------------------------- Magnetic Dipole Response Matrix (nonzero elements): @@ -1458,29 +2428,29 @@ Iterative solution of linear equations Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0976012 - Dipole moment 0.7583229630 A.U. + Dipole moment 0.7583263865 A.U. DMX 0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7583229630 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7583263865 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7583229630 A.U. + Total dipole 0.7583263865 A.U. - Dipole moment 1.9274792817 Debye(s) + Dipole moment 1.9274879834 Debye(s) DMX 0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9274792817 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9274879834 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9274792817 DEBYE(S) + Total dipole 1.9274879834 DEBYE(S) 1 a.u. = 2.541766 Debyes - Task times cpu: 6.4s wall: 6.4s - - + Task times cpu: 9.1s wall: 12.6s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- array 0 => double precision tmp(41,41), handle: -979 @@ -1493,32 +2463,38 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1338 1335 2.82e+05 1.54e+04 1.24e+05 524 0 1509 -number of processes/call 1.04e+00 1.70e+00 1.03e+00 0.00e+00 0.00e+00 -bytes total: 2.56e+08 1.61e+07 1.17e+08 1.68e+02 0.00e+00 1.21e+04 -bytes remote: 4.84e+06 2.36e+06 9.92e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 923416 bytes - +calls: 1194 1191 1.19e+05 1.55e+04 1.16e+05 524 0 892 +number of processes/call 1.37e+13 -3.66e+13 6.09e+13 0.00e+00 0.00e+00 +bytes total: 9.94e+07 1.44e+07 8.52e+07 1.68e+02 0.00e+00 7.14e+03 +bytes remote: 3.63e+07 2.31e+06 5.11e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 847224 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 70, address 0xe66ec68: + type of elements: double precision + number of elements: 6291456 + address of client space: 0xe66ecc0 + index for client space: 7428791 + total number of bytes: 50331744 +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 22 55 - current total bytes 0 0 - maximum total bytes 1185064 22512552 - maximum total K-bytes 1186 22513 - maximum total M-bytes 2 23 - - + current number of blocks 1 0 + maximum number of blocks 23 57 + current total bytes 50331744 0 + maximum total bytes 51516824 22512568 + maximum total K-bytes 51517 22513 + maximum total M-bytes 52 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 @@ -1526,26 +2502,26 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + 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, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. 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. + 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. - Total times cpu: 7.9s wall: 8.8s + Total times cpu: 11.5s wall: 16.0s diff --git a/QA/tests/h2o-response/h2o-response.nw b/QA/tests/h2o-response/h2o-response.nw index 5ef892c202..984d1ce708 100644 --- a/QA/tests/h2o-response/h2o-response.nw +++ b/QA/tests/h2o-response/h2o-response.nw @@ -1,7 +1,7 @@ echo start h2o-response -memory global 40 mb stack 23 mb heap 5 mb +#memory global 40 mb stack 23 mb heap 5 mb geometry units au O 0 0 0 diff --git a/QA/tests/h2o-response/h2o-response.out b/QA/tests/h2o-response/h2o-response.out index 0fab2b65a8..83dcf545af 100644 --- a/QA/tests/h2o-response/h2o-response.out +++ b/QA/tests/h2o-response/h2o-response.out @@ -1,12 +1,13 @@ - argument 1 = h2o-response.nw - + argument 1 = /home/edo/park/nwchem.last/QA/tests/h2o-response/h2o-response.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== echo start h2o-response -memory global 40 mb stack 23 mb heap 5 mb +#memory global 40 mb stack 23 mb heap 5 mb geometry units au O 0 0 0 @@ -40,26 +41,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 6.6 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2015 + + Copyright (c) 1994-2018 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 -------------- @@ -75,20 +76,21 @@ task dft property Job information --------------- - hostname = ja10clone3 - program = /home/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem - date = Sun Aug 20 15:36:12 2017 + hostname = lagrange + program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem + date = Mon Mar 18 17:06:26 2019 - compiled = Sun_Aug_20_15:16:07_2017 - source = /home/jochena/nwchem/nwchem-svn + compiled = Mon_Mar_18_16:43:08_2019 + source = /home/edo/park/nwchem.last nwchem branch = Development - nwchem revision = 28284 - ga revision = 10752 - input = h2o-response.nw + nwchem revision = nwchem_on_git-750-g29617e4 + ga revision = 5.7.0 + use scalapack = F + input = /home/edo/park/nwchem.last/QA/tests/h2o-response/h2o-response.nw prefix = h2o-response. data base = ./h2o-response.db status = startup - nproc = 2 + nproc = 1 time left = -1s @@ -96,51 +98,53 @@ task dft property Memory information ------------------ - heap = 655358 doubles = 5.0 Mbytes - stack = 3014651 doubles = 23.0 Mbytes - global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack) - total = 8912889 doubles = 68.0 Mbytes + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + C2V symmetry detected ------ auto-z ------ - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.22140000 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 3 H 1.0000 1.43000000 0.00000000 -0.88560000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1971984402 @@ -149,33 +153,33 @@ task dft property X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95697 2 Stretch 1 3 0.95697 3 Bend 2 1 3 104.51124 - - + + XYZ format geometry ------------------- 3 @@ -183,7 +187,7 @@ task dft property O 0.00000000 0.00000000 0.11715984 H -0.75672347 0.00000000 -0.46863937 H 0.75672347 0.00000000 -0.46863937 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -209,9 +213,10 @@ task dft property - library name resolved from: environment - library file name is: - + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library Basis "ao basis" -> "" (cartesian) ----- O (Oxygen) @@ -224,21 +229,21 @@ task dft property 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -246,9 +251,9 @@ task dft property 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -261,13 +266,13 @@ task dft property NWChem Property Module ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -279,7 +284,7 @@ task dft property Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -297,7 +302,7 @@ task dft property Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -306,7 +311,7 @@ task dft property Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -319,7 +324,7 @@ task dft property Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -334,7 +339,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -343,12 +348,12 @@ task dft property XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -357,83 +362,70 @@ task dft property 2-e energy = 36.620616 HOMO = -0.470482 LUMO = 0.114886 - - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 - - #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o-response.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 373653 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 Grid_pts file = ./h2o-response.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 1992659 + Max. records in memory = 23 Max. recs in file = ********* Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.38 375190 - Stack Space remaining (MW): 3.01 3014420 + Heap Space remaining (MW): 6.53 6531464 + Stack Space remaining (MW): 13.11 13106964 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3720025381 -8.56D+01 4.04D-02 3.79D-01 0.1 - d= 0,ls=0.0,diis 2 -76.3684718049 3.53D-03 1.97D-02 4.52D-01 0.2 - d= 0,ls=0.0,diis 3 -76.4076771162 -3.92D-02 2.62D-03 1.17D-02 0.2 - d= 0,ls=0.0,diis 4 -76.4086904965 -1.01D-03 2.34D-04 7.17D-05 0.2 - d= 0,ls=0.0,diis 5 -76.4086975032 -7.01D-06 1.00D-05 4.20D-08 0.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -76.4086975088 -5.58D-09 1.76D-06 1.10D-09 0.3 + d= 0,ls=0.0,diis 1 -76.3720025440 -8.56D+01 4.04D-02 3.79D-01 0.4 + d= 0,ls=0.0,diis 2 -76.3684718700 3.53D-03 1.97D-02 4.52D-01 0.6 + d= 0,ls=0.0,diis 3 -76.4076771270 -3.92D-02 2.62D-03 1.17D-02 0.7 + d= 0,ls=0.0,diis 4 -76.4086905013 -1.01D-03 2.34D-04 7.17D-05 0.9 + d= 0,ls=0.0,diis 5 -76.4086975080 -7.01D-06 1.00D-05 4.20D-08 1.1 + d= 0,ls=0.0,diis 6 -76.4086975136 -5.58D-09 1.76D-06 1.10D-09 1.2 - Total DFT energy = -76.408697508795 - One electron energy = -123.133673447252 - Coulomb energy = 46.882414816658 - Exchange-Corr. energy = -9.354637318399 + Total DFT energy = -76.408697513625 + One electron energy = -123.133673438789 + Coulomb energy = 46.882414806713 + Exchange-Corr. energy = -9.354637321747 Nuclear repulsion energy = 9.197198440198 - Numeric. integr. density = 10.000001176915 + Numeric. integr. density = 10.000001202367 + + Total iterative time = 1.0s - Total iterative time = 0.2s - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.913569D+01 - MO Center= -1.5D-15, -3.2D-13, 1.2D-01, r^2= 1.5D-02 + MO Center= -1.1D-14, 1.2D-15, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992846 1 O s 2 0.026236 1 O s - + Vector 2 Occ=2.000000D+00 E=-1.002246D+00 - MO Center= 1.2D-10, -1.3D-10, -9.1D-02, r^2= 5.0D-01 + MO Center= -7.0D-11, -1.6D-12, -9.1D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468951 1 O s 6 0.434595 1 O s 1 -0.209264 1 O s 16 0.141555 2 H s 18 0.141555 3 H s 5 -0.129238 1 O pz 9 -0.059506 1 O pz - + Vector 3 Occ=2.000000D+00 E=-5.230559D-01 - MO Center= -4.2D-10, -2.0D-11, -1.1D-01, r^2= 7.8D-01 + MO Center= 1.0D-10, -3.3D-13, -1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.518746 1 O px 7 0.267073 1 O px 16 -0.238857 2 H s 18 0.238857 3 H s 17 -0.138556 2 H s 19 0.138556 3 H s 12 -0.071416 1 O dxz - + Vector 4 Occ=2.000000D+00 E=-3.712455D-01 - MO Center= -5.4D-10, -1.7D-09, 2.0D-01, r^2= 6.9D-01 + MO Center= -1.4D-12, -1.6D-12, 2.0D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.554247 1 O pz 6 0.409767 1 O s @@ -441,16 +433,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.141818 2 H s 18 -0.141818 3 H s 17 -0.110700 2 H s 19 -0.110700 3 H s 1 -0.087785 1 O s 15 -0.052698 1 O dzz - + Vector 5 Occ=2.000000D+00 E=-2.917579D-01 - MO Center= 1.7D-11, 1.5D-09, 9.6D-02, r^2= 6.0D-01 + MO Center= -7.2D-13, 2.7D-12, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644212 1 O py 8 0.506427 1 O py 14 -0.062083 1 O dyz - - Vector 6 Occ=0.000000D+00 E= 6.595808D-02 - MO Center= 1.1D-08, 1.6D-09, -6.2D-01, r^2= 2.4D+00 + + Vector 6 Occ=0.000000D+00 E= 6.595807D-02 + MO Center= -2.6D-11, 2.6D-13, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.285922 1 O s 17 -0.981823 2 H s @@ -458,44 +450,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.273579 1 O pz 2 0.118723 1 O s 1 -0.101556 1 O s 16 -0.093312 2 H s 18 -0.093312 3 H s 13 -0.059224 1 O dyy - + Vector 7 Occ=0.000000D+00 E= 1.525120D-01 - MO Center= -1.1D-08, -2.1D-12, -5.7D-01, r^2= 2.5D+00 + MO Center= -3.3D-11, -3.1D-14, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.302542 2 H s 19 -1.302542 3 H s 7 0.766984 1 O px 3 0.409200 1 O px 16 0.102079 2 H s 18 -0.102079 3 H s 12 -0.033350 1 O dxz - + Vector 8 Occ=0.000000D+00 E= 7.810388D-01 - MO Center= 1.3D-08, -7.7D-13, -1.3D-01, r^2= 1.6D+00 + MO Center= 2.3D-10, 1.4D-13, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.842166 2 H s 18 -0.842166 3 H s - 17 -0.615353 2 H s 19 0.615354 3 H s + 17 -0.615354 2 H s 19 0.615354 3 H s 7 0.479617 1 O px 12 0.341739 1 O dxz 3 0.166943 1 O px - + Vector 9 Occ=0.000000D+00 E= 8.699788D-01 - MO Center= -1.9D-08, 7.3D-08, -9.8D-02, r^2= 1.3D+00 + MO Center= -1.7D-10, -5.9D-12, -9.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.765777 1 O pz 16 0.658904 2 H s - 18 0.658904 3 H s 17 -0.496485 2 H s + 5 0.765777 1 O pz 16 0.658905 2 H s + 18 0.658905 3 H s 17 -0.496485 2 H s 19 -0.496485 3 H s 9 -0.461904 1 O pz 10 0.176825 1 O dxx 13 -0.086247 1 O dyy 2 -0.046750 1 O s 6 -0.038463 1 O s - + Vector 10 Occ=0.000000D+00 E= 8.909123D-01 - MO Center= 9.6D-12, 9.5D-08, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.8D-13, -7.6D-12, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.038439 1 O py 4 0.959677 1 O py 14 0.027987 1 O dyz - + Vector 11 Occ=0.000000D+00 E= 8.958849D-01 - MO Center= 1.6D-08, -1.7D-07, 2.1D-01, r^2= 1.5D+00 + MO Center= -2.3D-11, 1.2D-11, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.340083 1 O s 2 -0.820134 1 O s @@ -503,17 +495,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.550576 3 H s 5 -0.485207 1 O pz 17 -0.413356 2 H s 19 -0.413356 3 H s 13 -0.332147 1 O dyy 15 -0.269920 1 O dzz - + Vector 12 Occ=0.000000D+00 E= 1.069428D+00 - MO Center= -1.5D-08, 6.9D-12, 8.7D-02, r^2= 1.5D+00 + MO Center= -4.3D-11, -3.6D-14, 8.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.637701 1 O px 3 -0.993311 1 O px 17 0.955101 2 H s 19 -0.955101 3 H s 16 -0.030532 2 H s 18 0.030532 3 H s - + Vector 13 Occ=0.000000D+00 E= 1.192265D+00 - MO Center= 5.6D-09, 1.6D-09, -3.7D-01, r^2= 1.4D+00 + MO Center= 4.4D-11, 1.6D-12, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.663311 1 O s 2 -1.480311 1 O s @@ -521,9 +513,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.801199 3 H s 10 -0.658913 1 O dxx 5 0.392608 1 O pz 15 -0.392474 1 O dzz 16 -0.334895 2 H s 18 -0.334895 3 H s - + Vector 14 Occ=0.000000D+00 E= 1.729016D+00 - MO Center= 1.5D-11, 3.6D-11, 1.7D-01, r^2= 6.2D-01 + MO Center= 5.1D-13, 1.3D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009735 1 O dzz 10 -0.580882 1 O dxx @@ -531,21 +523,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.145988 1 O pz 2 0.091979 1 O s 16 0.085485 2 H s 18 0.085485 3 H s 17 0.044062 2 H s 19 0.044062 3 H s - + Vector 15 Occ=0.000000D+00 E= 1.743086D+00 - MO Center= -3.4D-11, 7.9D-12, 1.2D-01, r^2= 6.1D-01 + MO Center= 5.6D-13, 1.4D-13, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + Vector 16 Occ=0.000000D+00 E= 1.779010D+00 - MO Center= 7.2D-12, -1.6D-13, 1.4D-01, r^2= 6.1D-01 + MO Center= 4.3D-13, 1.2D-13, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730712 1 O dyz 8 0.034958 1 O py - + Vector 17 Occ=0.000000D+00 E= 2.294969D+00 - MO Center= 5.0D-11, 8.0D-11, 2.5D-03, r^2= 8.3D-01 + MO Center= 6.4D-12, 2.0D-13, 2.5D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.576181 1 O s 13 -1.130660 1 O dyy @@ -553,17 +545,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 0.756198 1 O dxx 9 -0.746694 1 O pz 2 -0.511644 1 O s 17 -0.149195 2 H s 19 -0.149195 3 H s 1 -0.053283 1 O s - + Vector 18 Occ=0.000000D+00 E= 2.598757D+00 - MO Center= -4.3D-10, 8.3D-12, 6.5D-02, r^2= 8.7D-01 + MO Center= -2.0D-11, 1.2D-13, 6.5D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.226364 1 O dxz 16 -0.949371 2 H s 18 0.949371 3 H s 7 -0.877368 1 O px 17 0.036819 2 H s 19 -0.036819 3 H s - + Vector 19 Occ=0.000000D+00 E= 3.559477D+00 - MO Center= -8.1D-11, -1.2D-10, 1.2D-01, r^2= 1.0D+00 + MO Center= 4.0D-12, 7.9D-14, 1.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.720514 1 O s 13 -1.579700 1 O dyy @@ -571,7 +563,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.565998 2 H s 19 -0.565998 3 H s 1 -0.469249 1 O s 9 -0.331466 1 O pz 2 0.279104 1 O s 16 0.124711 2 H s - + center of mass -------------- @@ -582,27 +574,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2.193637940261 0.000000000000 0.000000000000 0.000000000000 6.315440625261 0.000000000000 0.000000000000 0.000000000000 4.121802685000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.817656 -0.408828 -0.408828 0.000000 - + 2 2 0 0 -3.170466 -3.630133 -3.630133 4.089800 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.338444 -2.669222 -2.669222 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.465672 -3.213195 -3.213195 1.960718 - - - Parallel integral file used 2 records with 0 large values *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -641,18 +630,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 frequency in a.u.: 0.9112671E-01 Perturbing field: electric Using El. Dipole Velocity Gauge - + Applying DAMPING constant of 0.007000 a.u. - + Setting up CPKS with frequency omega = 0.09112671 a.u. and a damping of 0.00700000 a.u. - + NWChem Dynamic CPHF Module -------------------------- - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -661,19 +650,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 tolerance = 1.0D-06 max. iter = 60 - - #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o-response.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 373651 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - SCF residual: 3.404389287422324E-006 + SCF residual: 3.4012598650617237E-006 Iterative solution of linear equations @@ -681,33 +658,30 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 30 Convergence 1.0D-06 - Start time 0.4 + Start time 1.4 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o-response.aoresp_fiao_f1 - 1 3 2.94D-01 0.7 - 2 6 2.18D-01 1.1 - 3 9 7.14D-02 1.4 - 4 12 4.92D-03 1.8 - 5 15 4.47D-04 2.1 - 6 18 1.33D-05 2.5 - 7 21 9.81D-07 2.8 - - Parallel integral file used 2 records with 0 large values - + 1 3 2.94D-01 1.8 + 2 6 2.18D-01 2.2 + 3 9 7.14D-02 2.7 + 4 12 4.92D-03 3.2 + 5 15 4.47D-04 3.7 + 6 18 1.33D-05 4.2 + 7 21 9.81D-07 4.7 Setting up CPKS with frequency omega = 0.00000000 a.u. and a damping of 0.00700000 a.u. STATIC response - + NWChem Dynamic CPHF Module -------------------------- - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -716,19 +690,7 @@ Iterative solution of linear equations tolerance = 1.0D-06 max. iter = 60 - - #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o-response.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 373651 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - SCF residual: 3.404389287228873E-006 + SCF residual: 3.4012598650617237E-006 Iterative solution of linear equations @@ -736,34 +698,31 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 30 Convergence 1.0D-06 - Start time 2.9 + Start time 4.8 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o-response.aoresp_fiao_f2 - 1 3 2.05D-01 3.1 - 2 6 1.37D-02 3.4 - 3 9 7.01D-04 3.6 - 4 12 3.54D-05 3.8 - 5 15 1.52D-06 4.0 - 6 18 1.39D-08 4.2 - - Parallel integral file used 2 records with 0 large values - + 1 3 2.05D-01 5.0 + 2 6 1.37D-02 5.3 + 3 9 7.01D-04 5.6 + 4 12 3.54D-05 5.9 + 5 15 1.52D-06 6.3 + 6 18 1.39D-08 6.6 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 6.9021 0.0000 0.0000 - 2 0.0000 3.8937 0.0000 - 3 0.0000 0.0000 6.1244 - + 1 6.9021 -0.0000 -0.0000 + 2 -0.0000 3.8937 -0.0000 + 3 0.0000 -0.0000 6.1244 + Imaginary part: 1 2 3 - 1 -4.1961 -0.0000 -0.0000 - 2 -0.0000 -2.2075 -0.0000 + 1 -4.1961 0.0000 0.0000 + 2 -0.0000 -2.2075 0.0000 3 -0.0000 -0.0000 -3.5077 ------------------------------------------ @@ -775,13 +734,13 @@ Iterative solution of linear equations Wavelength = 500.0000000 / nm X Y Z ----------------------------------------------- - X 6.9020659 0.0000000 0.0000000 - Y 0.0000000 3.8937384 0.0000000 - Z 0.0000000 0.0000000 6.1244179 + X 6.9020660 -0.0000000 -0.0000000 + Y -0.0000000 3.8937385 -0.0000000 + Z 0.0000000 -0.0000000 6.1244180 ----------------------------------------------- - Eigenvalues = 6.9020659 3.8937384 6.1244179 + Eigenvalues = 6.9020660 3.8937385 6.1244180 Isotropic = 5.6400741 - Anisotropic = 2.2083706 + Anisotropic = 2.7046905 ----------------------------------------------- ************************* @@ -790,13 +749,13 @@ Iterative solution of linear equations Wavelength = 500.0000000 / nm X Y Z ----------------------------------------------- - X -4.1961147 -0.0000000 -0.0000000 - Y -0.0000000 -2.2075125 -0.0000000 + X -4.1961147 0.0000000 0.0000000 + Y -0.0000000 -2.2075124 0.0000000 Z -0.0000000 -0.0000000 -3.5076710 ----------------------------------------------- - Eigenvalues = -4.1961147 -2.2075125 -3.5076710 - Isotropic = -3.3037661 - Anisotropic = 1.4281579 + Eigenvalues = -4.1961147 -2.2075124 -3.5076710 + Isotropic = -3.3037660 + Anisotropic = 1.7491292 ----------------------------------------------- ************************* @@ -804,19 +763,19 @@ Iterative solution of linear equations Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.7436 0.0000 - 2 1.4413 -0.0000 -0.0000 - 3 -0.0000 0.0000 -0.0000 - + 1 -0.0000 0.7436 0.0000 + 2 1.4413 -0.0000 0.0000 + 3 -0.0000 -0.0000 0.0000 + Imaginary part: 1 2 3 - 1 -0.0000 -0.3584 -0.0000 + 1 0.0000 -0.3584 -0.0000 2 0.0853 -0.0000 0.0000 3 0.0000 -0.0000 0.0000 ------------------------------------------ - average: 0.00000 + I 0.00000 + average: -0.00000 + I -0.00000 Exiting AOResponse driver routine @@ -827,29 +786,29 @@ Iterative solution of linear equations Center of charge (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0000000 - Dipole moment 0.8176563062 A.U. - DMX 0.0000000031 DMXEFC 0.0000000000 - DMY 0.0000000014 DMYEFC 0.0000000000 - DMZ -0.8176563062 DMZEFC 0.0000000000 + Dipole moment 0.8176563090 A.U. + DMX -0.0000000001 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8176563090 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8176563062 A.U. + Total dipole 0.8176563090 A.U. - Dipole moment 2.0782907371 Debye(s) - DMX 0.0000000078 DMXEFC 0.0000000000 - DMY 0.0000000034 DMYEFC 0.0000000000 - DMZ -2.0782907371 DMZEFC 0.0000000000 + Dipole moment 2.0782907442 Debye(s) + DMX -0.0000000003 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0782907442 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0782907371 DEBYE(S) + Total dipole 2.0782907442 DEBYE(S) 1 a.u. = 2.541766 Debyes - Task times cpu: 4.0s wall: 4.2s - - + Task times cpu: 5.2s wall: 6.5s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -860,32 +819,38 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1451 1451 1.62e+05 1.23e+05 5.52e+04 899 0 638 -number of processes/call 1.04e+00 1.04e+00 1.20e+00 0.00e+00 0.00e+00 -bytes total: 3.63e+07 4.69e+06 2.03e+07 8.00e+01 0.00e+00 5.10e+03 -bytes remote: 1.83e+06 8.03e+05 5.33e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 326816 bytes - +calls: 1377 1377 2.73e+05 2.27e+05 9.93e+04 899 0 526 +number of processes/call 1.77e+13 2.57e+13 -3.42e+13 0.00e+00 0.00e+00 +bytes total: 4.85e+07 8.14e+06 3.51e+07 1.52e+02 0.00e+00 4.21e+03 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 562264 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 94, address 0xedaa668: + type of elements: double precision + number of elements: 6291456 + address of client space: 0xedaa6c0 + index for client space: 8376823 + total number of bytes: 50331744 +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 26 51 - current total bytes 0 0 - maximum total bytes 2241232 22510520 - maximum total K-bytes 2242 22511 - maximum total M-bytes 3 23 - - + current number of blocks 1 0 + maximum number of blocks 26 53 + current total bytes 50331744 0 + maximum total bytes 52605720 22510536 + maximum total K-bytes 52606 22511 + maximum total M-bytes 53 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 @@ -893,26 +858,26 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + 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, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. 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. + 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. - Total times cpu: 4.1s wall: 4.2s + Total times cpu: 5.2s wall: 6.6s diff --git a/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out b/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out index b4d3fb5a72..33c0bd68c4 100644 --- a/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out +++ b/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out @@ -1,5 +1,6 @@ - argument 1 = h2o2-prop-notrans.nw - + argument 1 = /home/edo/park/nwchem.last/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.nw + NWChem w/ OpenMP: maximum threads = 4 + ============================== echo of input deck ============================== @@ -50,26 +51,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 6.6 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2015 + + Copyright (c) 1994-2018 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 -------------- @@ -85,16 +86,17 @@ task dft property Job information --------------- - hostname = ja10 - program = /home/workspace/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem - date = Tue Jan 26 12:27:46 2016 + hostname = lagrange + program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem + date = Mon Mar 18 16:43:17 2019 - compiled = Tue_Jan_26_11:45:20_2016 - source = /home/workspace/jochena/nwchem/nwchem-svn + compiled = Mon_Mar_18_16:43:08_2019 + source = /home/edo/park/nwchem.last nwchem branch = Development - nwchem revision = 27992 - ga revision = 10629 - input = h2o2-prop-notrans.nw + nwchem revision = nwchem_on_git-750-g29617e4 + ga revision = 5.7.0 + use scalapack = F + input = /home/edo/park/nwchem.last/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.nw prefix = h2o2-prop-notrans. data base = ./h2o2-prop-notrans.db status = startup @@ -116,17 +118,17 @@ task dft property Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + h2o2-prop-notrans ----------------- @@ -135,31 +137,33 @@ task dft property Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.91719000 -0.12035300 -0.01097200 2 O 8.0000 -0.42653400 -0.04734900 0.01349000 3 H 1.0000 -0.25581200 -0.65908000 0.76361900 4 H 1.0000 -2.11898400 0.78444000 0.31533400 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 35.9572715284 @@ -168,14 +172,14 @@ task dft property X Y Z ---------------- ---------------- ---------------- -39.9196829416 -2.2983905720 2.0769921649 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.49264 @@ -184,8 +188,8 @@ task dft property 4 Bend 1 2 3 98.94762 5 Bend 2 1 4 98.89289 6 Torsion 3 2 1 4 109.83925 - - + + XYZ format geometry ------------------- 4 @@ -194,7 +198,7 @@ task dft property O -0.42653400 -0.04734900 0.01349000 H -0.25581200 -0.65908000 0.76361900 H -2.11898400 0.78444000 0.31533400 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -208,10 +212,10 @@ task dft property - library name resolved from: environment - library file name is: < - /home/workspace/jochena/nwchem/nwchem-svn/src/basis/libraries/> - + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library Summary of "ao basis" -> "" (cartesian) @@ -223,18 +227,18 @@ task dft property NWChem Property Module ---------------------- - - + + h2o2-prop-notrans - - + + NWChem DFT Module ----------------- - - + + h2o2-prop-notrans - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- O (Oxygen) @@ -247,21 +251,21 @@ task dft property 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -269,11 +273,11 @@ task dft property 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + 3 P 1.10000000E+00 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -294,7 +298,7 @@ task dft property H 6-31G** 3 5 2s1p - + solvent parameters solvname_short: h2o solvname_long: water @@ -346,7 +350,7 @@ task dft property int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -365,21 +369,21 @@ task dft property Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-Becke88 Exchange Functional 1.000 VWN V Correlation Functional 0.190 local Lee-Yang-Parr Correlation Functional 0.810 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -392,7 +396,7 @@ task dft property Grid pruning is: on Number of quadrature shells: 188 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -407,7 +411,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -416,12 +420,12 @@ task dft property XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -150.50516954 - + Non-variational initial energy ------------------------------ @@ -430,240 +434,461 @@ task dft property 2-e energy = 91.912208 HOMO = -0.358501 LUMO = -0.027548 - - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 Grid_pts file = ./h2o2-prop-notrans.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 2386155 + Max. records in memory = 16 Max. recs in file = 506625431 - Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909652 + Heap Space remaining (MW): 6.62 6618180 Stack Space remaining (MW): 13.11 13106844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -151.4629849795 -1.87D+02 1.14D-02 3.09D-01 0.6 - d= 0,ls=0.0,diis 2 -151.4887296847 -2.57D-02 1.74D-03 1.46D-02 0.9 - d= 0,ls=0.0,diis 3 -151.4899119102 -1.18D-03 5.19D-04 1.42D-03 1.1 - d= 0,ls=0.0,diis 4 -151.4900388542 -1.27D-04 9.92D-05 5.70D-05 1.4 - d= 0,ls=0.0,diis 5 -151.4900437235 -4.87D-06 3.61D-05 3.60D-06 1.7 - d= 0,ls=0.0,diis 6 -151.4900441611 -4.38D-07 7.59D-06 1.01D-07 1.9 + d= 0,ls=0.0,diis 2 -151.4887296847 -2.57D-02 1.52D-03 1.46D-02 0.9 + d= 0,ls=0.0,diis 3 -151.4900014619 -1.27D-03 3.82D-04 3.93D-04 1.3 + d= 0,ls=0.0,diis 4 -151.4900384966 -3.70D-05 9.94D-05 6.18D-05 1.6 + d= 0,ls=0.0,diis 5 -151.4900438381 -5.34D-06 3.14D-05 2.53D-06 1.9 + d= 0,ls=0.0,diis 6 -151.4900441617 -3.24D-07 7.76D-06 9.37D-08 2.3 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909324 + Heap Space remaining (MW): 6.62 6617852 Stack Space remaining (MW): 13.11 13106844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -151.5015422313 -1.15D-02 2.67D-03 5.99D-03 2.2 - d= 0,ls=0.0,diis 2 -151.5028466470 -1.30D-03 6.03D-04 1.15D-03 2.5 - d= 0,ls=0.0,diis 3 -151.5029510187 -1.04D-04 2.96D-04 2.17D-04 2.8 - d= 0,ls=0.0,diis 4 -151.5029773815 -2.64D-05 8.46D-05 1.02D-05 3.1 - d= 0,ls=0.0,diis 5 -151.5029788449 -1.46D-06 1.83D-05 7.18D-08 3.4 - d= 0,ls=0.0,diis 6 -151.5029788794 -3.45D-08 3.46D-06 4.40D-09 3.7 + d= 0,ls=0.0,diis 1 -151.5015422342 -1.15D-02 2.67D-03 5.99D-03 2.6 + d= 0,ls=0.0,diis 2 -151.5028466540 -1.30D-03 6.03D-04 1.15D-03 2.9 + d= 0,ls=0.0,diis 3 -151.5029510197 -1.04D-04 2.96D-04 2.17D-04 3.3 + d= 0,ls=0.0,diis 4 -151.5029773815 -2.64D-05 8.46D-05 1.02D-05 3.7 + d= 0,ls=0.0,diis 5 -151.5029788449 -1.46D-06 1.83D-05 7.17D-08 4.0 + d= 0,ls=0.0,diis 6 -151.5029788794 -3.45D-08 3.50D-06 4.02D-09 4.3 - Total DFT energy = -151.502978879375 - One electron energy = -280.053810491387 - Coulomb energy = 110.254410072148 - Exchange-Corr. energy = -17.776189119577 + Total DFT energy = -151.502978879374 + One electron energy = -280.053810577013 + Coulomb energy = 110.254410162578 + Exchange-Corr. energy = -17.776189128518 Nuclear repulsion energy = 35.957271528420 - Numeric. integr. density = 18.000000057975 + COSMO energy = 0.115339135158 - Total iterative time = 3.4s + Numeric. integr. density = 18.000000057733 + + Total iterative time = 4.0s - COSMO solvation results - ----------------------- - - gas phase energy = -151.4900441611 - sol phase energy = -151.5029788794 - (electrostatic) solvation energy = 0.0129347183 ( 8.12 kcal/mol) - + COSMO solvation results + ----------------------- + + gas phase energy = -151.490044161701 + sol phase energy = -151.502978879374 + (electrostatic) solvation energy = 0.012934717673 ( 8.12 kcal/mol) + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.927950D+01 - MO Center= -1.8D+00, -1.2D-01, -9.8D-03, r^2= 1.1D-01 + + Vector 1 Occ=2.000000D+00 E=-1.927951D+01 + MO Center= -1.9D+00, -1.2D-01, -9.9D-03, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.970031 1 O s 16 0.212261 2 O s - + 1 0.970878 1 O s 16 0.208355 2 O s + 2 0.025566 1 O s + Vector 2 Occ=2.000000D+00 E=-1.927936D+01 MO Center= -4.9D-01, -5.1D-02, 1.2D-02, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.970033 2 O s 1 -0.212273 1 O s - + 16 0.970880 2 O s 1 -0.208366 1 O s + 17 0.025556 2 O s + Vector 3 Occ=2.000000D+00 E=-1.175817D+00 MO Center= -1.2D+00, -6.2D-02, 8.1D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.334754 1 O s 17 0.334546 2 O s - 6 0.287865 1 O s 21 0.287375 2 O s + 2 0.334755 1 O s 17 0.334545 2 O s + 6 0.287866 1 O s 21 0.287374 2 O s 1 -0.150157 1 O s 16 -0.150032 2 O s - - Vector 4 Occ=2.000000D+00 E=-9.705030D-01 + 31 0.092744 3 H s 36 0.092846 4 H s + 18 -0.086033 2 O px 3 0.084082 1 O px + + Vector 4 Occ=2.000000D+00 E=-9.705029D-01 MO Center= -1.2D+00, -5.0D-02, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.374232 1 O s 21 -0.374383 2 O s - 2 0.349225 1 O s 17 -0.349472 2 O s - 1 -0.154246 1 O s 16 0.154347 2 O s - + 6 0.374231 1 O s 21 -0.374384 2 O s + 2 0.349225 1 O s 17 -0.349473 2 O s + 1 -0.154245 1 O s 16 0.154347 2 O s + 31 -0.134775 3 H s 36 0.134673 4 H s + 4 0.092485 1 O py 20 -0.073573 2 O pz + Vector 5 Occ=2.000000D+00 E=-5.804556D-01 MO Center= -1.2D+00, -5.7D-02, 9.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.301635 1 O px 18 -0.287771 2 O px - 20 -0.282767 2 O pz 4 -0.215640 1 O py - 5 -0.182190 1 O pz 31 -0.175275 3 H s - 36 -0.175013 4 H s 7 0.161977 1 O px - 24 -0.156920 2 O pz 22 -0.154070 2 O px - + 20 -0.282766 2 O pz 4 -0.215643 1 O py + 5 -0.182190 1 O pz 31 -0.175274 3 H s + 36 -0.175014 4 H s 7 0.161977 1 O px + 24 -0.156919 2 O pz 22 -0.154070 2 O px + Vector 6 Occ=2.000000D+00 E=-5.519175D-01 MO Center= -1.2D+00, -7.2D-02, 4.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.381496 1 O py 19 0.329845 2 O py - 6 -0.246380 1 O s 21 0.246041 2 O s - 8 0.224284 1 O py 23 0.200175 2 O py - 20 -0.189298 2 O pz 31 -0.150254 3 H s - 36 0.150769 4 H s - - Vector 7 Occ=2.000000D+00 E=-4.826237D-01 + 4 0.381496 1 O py 19 0.329844 2 O py + 6 -0.246381 1 O s 21 0.246040 2 O s + 8 0.224283 1 O py 23 0.200175 2 O py + 20 -0.189299 2 O pz 31 -0.150255 3 H s + 36 0.150768 4 H s 2 -0.125277 1 O s + + Vector 7 Occ=2.000000D+00 E=-4.826236D-01 MO Center= -1.2D+00, -1.1D-01, -8.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.332432 2 O px 3 0.315923 1 O px - 20 0.282302 2 O pz 5 0.277156 1 O pz - 22 -0.208390 2 O px 6 -0.199053 1 O s + 20 0.282302 2 O pz 5 0.277158 1 O pz + 22 -0.208390 2 O px 6 -0.199052 1 O s 21 -0.198673 2 O s 7 0.196787 1 O px - 9 0.193410 1 O pz 24 0.194271 2 O pz - - Vector 8 Occ=2.000000D+00 E=-3.834742D-01 + 9 0.193411 1 O pz 24 0.194270 2 O pz + + Vector 8 Occ=2.000000D+00 E=-3.834741D-01 MO Center= -1.2D+00, -6.5D-02, 7.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.447994 2 O py 4 -0.345946 1 O py - 23 0.315739 2 O py 5 0.296204 1 O pz - 8 -0.236012 1 O py 9 0.223129 1 O pz - - Vector 9 Occ=2.000000D+00 E=-3.528386D-01 + 19 0.447992 2 O py 4 -0.345945 1 O py + 23 0.315737 2 O py 5 0.296209 1 O pz + 8 -0.236012 1 O py 9 0.223133 1 O pz + 21 0.148294 2 O s 6 0.146541 1 O s + 3 -0.109749 1 O px 31 -0.102133 3 H s + + Vector 9 Occ=2.000000D+00 E=-3.528385D-01 MO Center= -1.2D+00, -9.2D-02, -3.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.480820 1 O pz 20 -0.403498 2 O pz - 9 0.351617 1 O pz 24 -0.286503 2 O pz - 19 -0.266810 2 O py 23 -0.208961 2 O py - - Vector 10 Occ=0.000000D+00 E= 6.634514D-02 + 5 0.480816 1 O pz 20 -0.403499 2 O pz + 9 0.351614 1 O pz 24 -0.286504 2 O pz + 19 -0.266815 2 O py 23 -0.208965 2 O py + 6 -0.089504 1 O s 21 0.088281 2 O s + 36 0.076018 4 H s 31 -0.075229 3 H s + + Vector 10 Occ=0.000000D+00 E= 6.634517D-02 MO Center= -1.2D+00, -6.4D-02, 7.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.532349 2 O px 6 0.527264 1 O s + 22 0.532349 2 O px 6 0.527265 1 O s 7 0.529364 1 O px 21 -0.528242 2 O s 3 0.484833 1 O px 18 0.486334 2 O px - 32 0.301151 3 H s 37 -0.299609 4 H s + 32 0.301152 3 H s 37 -0.299609 4 H s 2 0.162539 1 O s 17 -0.162728 2 O s - + Vector 11 Occ=0.000000D+00 E= 1.399757D-01 MO Center= -1.2D+00, 9.1D-02, 6.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.027449 3 H s 37 1.025375 4 H s - 6 -0.668222 1 O s 21 -0.669197 2 O s - 8 -0.359848 1 O py 24 -0.304849 2 O pz - 23 0.240378 2 O py 4 -0.191297 1 O py - 20 -0.167073 2 O pz - + 32 1.027446 3 H s 37 1.025379 4 H s + 6 -0.668224 1 O s 21 -0.669196 2 O s + 8 -0.359848 1 O py 24 -0.304848 2 O pz + 23 0.240378 2 O py 4 -0.191298 1 O py + 20 -0.167072 2 O pz 9 -0.135772 1 O pz + Vector 12 Occ=0.000000D+00 E= 1.875584D-01 MO Center= -1.2D+00, 7.6D-02, 5.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.069547 3 H s 37 -1.072143 4 H s - 6 0.499474 1 O s 21 -0.497584 2 O s - 8 0.372870 1 O py 24 -0.315052 2 O pz - 7 -0.270554 1 O px 22 -0.257491 2 O px - 23 0.251002 2 O py 4 0.221756 1 O py - + 32 1.069550 3 H s 37 -1.072139 4 H s + 6 0.499472 1 O s 21 -0.497586 2 O s + 8 0.372868 1 O py 24 -0.315053 2 O pz + 7 -0.270554 1 O px 22 -0.257492 2 O px + 23 0.251003 2 O py 4 0.221755 1 O py + Vector 13 Occ=0.000000D+00 E= 8.110816D-01 MO Center= -1.2D+00, -1.1D-02, 2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.550587 3 H s 32 -0.552772 3 H s - 36 0.546430 4 H s 37 -0.548419 4 H s - 4 -0.442266 1 O py 8 0.352302 1 O py - 19 0.331453 2 O py 20 -0.307091 2 O pz - 23 -0.271676 2 O py 29 -0.233578 2 O dyz - + 31 0.550580 3 H s 32 -0.552765 3 H s + 36 0.546437 4 H s 37 -0.548427 4 H s + 4 -0.442270 1 O py 8 0.352306 1 O py + 19 0.331451 2 O py 20 -0.307088 2 O pz + 23 -0.271674 2 O py 29 -0.233575 2 O dyz + Vector 14 Occ=0.000000D+00 E= 8.286804D-01 MO Center= -1.2D+00, -2.0D-02, 2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.703738 2 O px 7 0.694767 1 O px - 32 0.568988 3 H s 37 -0.571026 4 H s - 31 -0.552195 3 H s 36 0.554151 4 H s - 21 -0.468965 2 O s 6 0.466258 1 O s - 18 -0.346128 2 O px 3 -0.332914 1 O px - + 22 0.703739 2 O px 7 0.694765 1 O px + 32 0.568996 3 H s 37 -0.571019 4 H s + 31 -0.552203 3 H s 36 0.554144 4 H s + 21 -0.468965 2 O s 6 0.466260 1 O s + 18 -0.346128 2 O px 3 -0.332913 1 O px + Vector 15 Occ=0.000000D+00 E= 8.746347D-01 MO Center= -1.2D+00, -4.8D-02, 1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.592595 2 O s 6 0.568308 1 O s - 7 -0.503474 1 O px 22 -0.498543 2 O px - 17 0.450551 2 O s 2 -0.436060 1 O s - 23 -0.402449 2 O py 32 0.395780 3 H s - 19 0.391474 2 O py 37 -0.389230 4 H s - + 21 -0.592593 2 O s 6 0.568308 1 O s + 7 -0.503475 1 O px 22 -0.498543 2 O px + 17 0.450550 2 O s 2 -0.436060 1 O s + 23 -0.402448 2 O py 32 0.395778 3 H s + 19 0.391473 2 O py 37 -0.389231 4 H s + Vector 16 Occ=0.000000D+00 E= 8.845479D-01 MO Center= -1.2D+00, -1.7D-01, -2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.835439 1 O s 21 0.811425 2 O s - 5 0.527235 1 O pz 24 -0.497925 2 O pz - 9 -0.493777 1 O pz 2 -0.486412 1 O s - 20 0.476535 2 O pz 17 -0.469730 2 O s - 37 -0.319963 4 H s 36 0.316157 4 H s - - Vector 17 Occ=0.000000D+00 E= 9.744781D-01 + 6 0.835442 1 O s 21 0.811422 2 O s + 5 0.527236 1 O pz 24 -0.497923 2 O pz + 9 -0.493778 1 O pz 2 -0.486414 1 O s + 20 0.476535 2 O pz 17 -0.469728 2 O s + 37 -0.319965 4 H s 36 0.316159 4 H s + + Vector 17 Occ=0.000000D+00 E= 9.744782D-01 MO Center= -1.2D+00, -5.1D-02, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.660360 2 O py 21 0.605316 2 O s - 6 0.598739 1 O s 8 -0.568951 1 O py - 19 -0.398564 2 O py 17 -0.372806 2 O s - 2 -0.369233 1 O s 9 0.347522 1 O pz - 22 -0.346796 2 O px 7 0.338859 1 O px - + 23 0.660357 2 O py 21 0.605319 2 O s + 6 0.598735 1 O s 8 -0.568953 1 O py + 19 -0.398562 2 O py 17 -0.372808 2 O s + 2 -0.369230 1 O s 9 0.347526 1 O pz + 22 -0.346792 2 O px 7 0.338863 1 O px + Vector 18 Occ=0.000000D+00 E= 1.009235D+00 MO Center= -1.2D+00, -9.1D-02, -2.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.693915 1 O pz 32 -0.595588 3 H s - 37 0.590842 4 H s 23 -0.538651 2 O py - 21 0.519460 2 O s 6 -0.510273 1 O s - 5 -0.502335 1 O pz 19 0.462389 2 O py - 24 -0.462112 2 O pz 22 0.433289 2 O px - + 9 0.693911 1 O pz 32 -0.595586 3 H s + 37 0.590843 4 H s 23 -0.538655 2 O py + 21 0.519458 2 O s 6 -0.510276 1 O s + 5 -0.502332 1 O pz 19 0.462392 2 O py + 24 -0.462113 2 O pz 22 0.433291 2 O px + Vector 19 Occ=0.000000D+00 E= 1.038889D+00 MO Center= -1.2D+00, -3.2D-02, 1.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.176458 1 O s 21 1.172217 2 O s - 37 -0.623518 4 H s 7 -0.620173 1 O px - 32 -0.616851 3 H s 22 0.598047 2 O px - 3 0.523769 1 O px 18 -0.508951 2 O px - 2 -0.499878 1 O s 17 -0.497468 2 O s - + 6 1.176456 1 O s 21 1.172219 2 O s + 37 -0.623522 4 H s 7 -0.620177 1 O px + 32 -0.616847 3 H s 22 0.598043 2 O px + 3 0.523770 1 O px 18 -0.508950 2 O px + 2 -0.499877 1 O s 17 -0.497469 2 O s + + Vector 20 Occ=0.000000D+00 E= 1.073852D+00 + MO Center= -1.2D+00, -8.0D-02, 1.6D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.963591 2 O pz 7 0.923226 1 O px + 22 0.879497 2 O px 8 -0.823725 1 O py + 32 -0.724290 3 H s 37 0.722428 4 H s + 9 -0.574839 1 O pz 20 -0.477228 2 O pz + 4 0.443643 1 O py 23 -0.405793 2 O py + + Vector 21 Occ=0.000000D+00 E= 1.247879D+00 + MO Center= -1.2D+00, -3.3D-02, 1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.654802 1 O s 21 1.648497 2 O s + 8 1.001207 1 O py 23 -0.779613 2 O py + 2 -0.757306 1 O s 17 -0.755479 2 O s + 24 0.645606 2 O pz 32 -0.630518 3 H s + 37 -0.631347 4 H s 31 -0.400059 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.375506D+00 + MO Center= -1.2D+00, -5.4D-02, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.835708 1 O s 21 -2.837777 2 O s + 22 1.207801 2 O px 7 1.196302 1 O px + 2 -0.981530 1 O s 17 0.982472 2 O s + 11 0.429698 1 O dxy 26 -0.398779 2 O dxy + 10 -0.348533 1 O dxx 25 0.347047 2 O dxx + + Vector 23 Occ=0.000000D+00 E= 1.483366D+00 + MO Center= -1.2D+00, -7.1D-02, 5.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.220537 1 O s 21 -1.219168 2 O s + 26 0.751915 2 O dxy 11 -0.746532 1 O dxy + 22 0.566721 2 O px 7 0.562384 1 O px + 14 -0.432395 1 O dyz 2 -0.381360 1 O s + 17 0.380623 2 O s 29 -0.362291 2 O dyz + + Vector 24 Occ=0.000000D+00 E= 1.516502D+00 + MO Center= -1.2D+00, -5.9D-02, 9.1D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.757760 1 O dxz 27 -0.749896 2 O dxz + 29 -0.324401 2 O dyz 21 -0.280748 2 O s + 13 0.268434 1 O dyy 6 -0.261127 1 O s + 11 0.254351 1 O dxy 28 0.246400 2 O dyy + 14 -0.232271 1 O dyz 30 -0.221654 2 O dzz + + Vector 25 Occ=0.000000D+00 E= 1.626045D+00 + MO Center= -1.2D+00, -7.2D-02, 4.2D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.685351 1 O dyz 27 -0.620414 2 O dxz + 12 0.534746 1 O dxz 30 0.418321 2 O dzz + 21 -0.369744 2 O s 6 -0.366154 1 O s + 28 -0.356345 2 O dyy 15 0.262916 1 O dzz + 24 -0.231867 2 O pz 11 0.229045 1 O dxy + + Vector 26 Occ=0.000000D+00 E= 1.698654D+00 + MO Center= -1.2D+00, -4.2D-02, 1.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.607638 1 O dyz 28 0.461903 2 O dyy + 6 0.445510 1 O s 21 -0.445523 2 O s + 30 -0.384601 2 O dzz 13 -0.353718 1 O dyy + 40 0.307549 4 H pz 15 0.275623 1 O dzz + 34 -0.265550 3 H py 29 -0.244113 2 O dyz + + Vector 27 Occ=0.000000D+00 E= 1.975506D+00 + MO Center= -1.2D+00, -8.3D-02, 4.3D-03, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.553708 1 O dxx 25 0.548696 2 O dxx + 15 -0.436875 1 O dzz 29 -0.390047 2 O dyz + 3 -0.339407 1 O px 18 0.338556 2 O px + 28 -0.332772 2 O dyy 2 -0.314832 1 O s + 17 -0.314399 2 O s 14 0.277726 1 O dyz + + Vector 28 Occ=0.000000D+00 E= 2.123746D+00 + MO Center= -1.2D+00, -3.1D-02, 2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.979407 2 O dxy 11 0.816076 1 O dxy + 12 -0.580039 1 O dxz 33 -0.384576 3 H px + 38 0.378573 4 H px 23 -0.254630 2 O py + 8 0.252395 1 O py 29 0.231448 2 O dyz + 22 0.198077 2 O px 7 -0.196447 1 O px + + Vector 29 Occ=0.000000D+00 E= 2.219820D+00 + MO Center= -1.2D+00, -5.0D-02, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.102607 1 O dxz 27 0.875910 2 O dxz + 26 0.684453 2 O dxy 33 0.374867 3 H px + 38 0.372328 4 H px 24 -0.276758 2 O pz + 7 -0.274051 1 O px 9 0.263358 1 O pz + 22 -0.257189 2 O px 6 -0.238639 1 O s + + Vector 30 Occ=0.000000D+00 E= 2.400766D+00 + MO Center= -1.2D+00, -1.6D-02, 2.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.275491 1 O s 21 -1.281436 2 O s + 29 0.872309 2 O dyz 31 0.671146 3 H s + 36 -0.663311 4 H s 14 0.584151 1 O dyz + 2 -0.531675 1 O s 17 0.533595 2 O s + 11 -0.476437 1 O dxy 24 -0.432953 2 O pz + + Vector 31 Occ=0.000000D+00 E= 2.429294D+00 + MO Center= -1.2D+00, -1.2D-02, 2.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.926686 2 O dyz 14 -0.569150 1 O dyz + 36 0.566638 4 H s 31 0.556773 3 H s + 8 -0.500872 1 O py 6 -0.457848 1 O s + 21 -0.437785 2 O s 15 0.418214 1 O dzz + 23 0.406512 2 O py 13 -0.346238 1 O dyy + + Vector 32 Occ=0.000000D+00 E= 2.674772D+00 + MO Center= -1.2D+00, 1.5D-02, 3.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.751575 1 O dyz 40 -0.715199 4 H pz + 35 -0.524891 3 H pz 34 -0.513935 3 H py + 28 -0.455496 2 O dyy 30 0.452364 2 O dzz + 13 -0.260186 1 O dyy 15 0.249153 1 O dzz + 9 0.184365 1 O pz 12 -0.178065 1 O dxz + + Vector 33 Occ=0.000000D+00 E= 2.728543D+00 + MO Center= -1.2D+00, -1.3D-04, 3.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.600489 3 H py 14 0.545811 1 O dyz + 40 -0.519371 4 H pz 27 -0.486265 2 O dxz + 12 -0.468417 1 O dxz 28 0.470231 2 O dyy + 13 -0.408126 1 O dyy 39 0.385796 4 H py + 30 -0.367094 2 O dzz 29 -0.343384 2 O dyz + + Vector 34 Occ=0.000000D+00 E= 2.765954D+00 + MO Center= -1.2D+00, -1.0D-02, 2.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.996443 2 O dxz 12 0.730581 1 O dxz + 11 0.596291 1 O dxy 14 0.563286 1 O dyz + 33 -0.521665 3 H px 38 -0.499721 4 H px + 40 -0.406234 4 H pz 35 0.353414 3 H pz + 30 -0.333673 2 O dzz 9 0.289862 1 O pz + + Vector 35 Occ=0.000000D+00 E= 2.906282D+00 + MO Center= -1.2D+00, -2.2D-02, 2.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.175631 1 O dxy 26 1.035729 2 O dxy + 33 0.631264 3 H px 38 -0.628424 4 H px + 27 -0.588144 2 O dxz 13 0.358214 1 O dyy + 8 0.262970 1 O py 29 -0.253294 2 O dyz + 28 0.250199 2 O dyy 23 -0.238950 2 O py + + Vector 36 Occ=0.000000D+00 E= 3.003042D+00 + MO Center= -1.2D+00, -6.4D-02, 7.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.172141 1 O s 21 -3.171372 2 O s + 22 1.779067 2 O px 7 1.767283 1 O px + 15 -0.896213 1 O dzz 25 -0.769510 2 O dxx + 10 0.758539 1 O dxx 2 -0.736870 1 O s + 17 0.736436 2 O s 28 0.716163 2 O dyy + + Vector 37 Occ=0.000000D+00 E= 3.407882D+00 + MO Center= -1.2D+00, 3.1D-03, 3.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.890383 1 O s 21 1.892095 2 O s + 29 -0.981841 2 O dyz 15 -0.788690 1 O dzz + 31 -0.770082 3 H s 36 -0.768305 4 H s + 39 0.741712 4 H py 25 -0.729351 2 O dxx + 10 -0.717409 1 O dxx 8 0.707524 1 O py + + Vector 38 Occ=0.000000D+00 E= 3.495487D+00 + MO Center= -1.2D+00, -9.0D-03, 2.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.387565 1 O s 21 -1.382238 2 O s + 25 1.018790 2 O dxx 10 -1.013021 1 O dxx + 29 1.004692 2 O dyz 31 0.842230 3 H s + 36 -0.842734 4 H s 39 0.779100 4 H py + 35 -0.668350 3 H pz 8 0.646350 1 O py + + Vector 39 Occ=0.000000D+00 E= 3.601547D+00 + MO Center= -1.2D+00, -9.8D-02, -5.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -1.365560 1 O dyy 6 1.339014 1 O s + 21 1.336852 2 O s 30 -1.197830 2 O dzz + 28 -1.007960 2 O dyy 15 -0.830492 1 O dzz + 31 0.748043 3 H s 36 0.749723 4 H s + 29 0.715002 2 O dyz 39 -0.643394 4 H py + + Vector 40 Occ=0.000000D+00 E= 3.823341D+00 + MO Center= -1.2D+00, -9.9D-02, -5.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.671507 1 O s 21 -2.675194 2 O s + 13 -1.466659 1 O dyy 30 1.304283 2 O dzz + 28 1.213519 2 O dyy 15 -1.042983 1 O dzz + 10 -0.832588 1 O dxx 25 0.829186 2 O dxx + 7 0.696577 1 O px 22 0.689327 2 O px + center of mass -------------- @@ -674,25 +899,25 @@ task dft property 6.387547374161 1.747281041067 -2.487786111268 1.747281041067 72.049305789041 0.579445044105 -2.487786111268 0.579445044105 73.756390994034 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - - 1 1 0 0 -0.025264 19.947210 19.947210 -39.919683 - 1 0 1 0 0.242974 1.270682 1.270682 -2.298391 + + 1 1 0 0 -0.025260 19.947211 19.947211 -39.919683 + 1 0 1 0 0.242975 1.270683 1.270683 -2.298391 1 0 0 1 0.891708 -0.592642 -0.592642 2.076992 - - 2 2 0 0 -7.863542 -67.168040 -67.168040 126.472539 - 2 1 1 0 -2.879145 -2.357102 -2.357102 1.835059 - 2 1 0 1 -1.330773 0.658191 0.658191 -2.647155 + + 2 2 0 0 -7.863557 -67.168048 -67.168048 126.472539 + 2 1 1 0 -2.879149 -2.357104 -2.357104 1.835059 + 2 1 0 1 -1.330774 0.658190 0.658190 -2.647155 2 0 2 0 -7.265530 -5.746026 -5.746026 4.226522 - 2 0 1 1 -0.467604 0.213422 0.213422 -0.894449 - 2 0 0 2 -8.025306 -5.235686 -5.235686 2.446066 - + 2 0 1 1 -0.467604 0.213423 0.213423 -0.894449 + 2 0 0 2 -8.025307 -5.235687 -5.235687 2.446066 + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -728,6 +953,9 @@ task dft property ------------------------------------------------------ int_init: cando_txs set to always be F + 0 giaofock schwarz done = 99.00% + 0 giaofock schwarz done = 99.00% + 0 giaofock schwarz done = 99.00% dft_CPHF_read:Read aoresponse g_rhs data from ./h2o2-prop-notrans.aoresp_giao_b1 @@ -735,9 +963,9 @@ task dft property COMPUTE cphf giao_b1 data ... NWChem CPHF Module ------------------ - - - + + + solvent parameters solvname_short: h2o solvname_long: water @@ -798,7 +1026,7 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 9.452988450519453E-005 + SCF residual: 8.5619047935462980E-005 Iterative solution of linear equations @@ -807,19 +1035,19 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-06 - Start time 5.7 + Start time 7.2 iter nsub residual time ---- ------ -------- --------- - 1 3 6.94D-01 6.2 - 2 6 1.47D-01 6.6 - 3 9 3.99D-02 7.0 - 4 12 4.40D-03 7.5 - 5 15 4.73D-04 7.9 - 6 18 4.29D-05 8.4 - 7 21 3.35D-06 8.8 - 8 24 2.56D-07 9.2 + 1 3 6.94D-01 7.6 + 2 6 1.47D-01 8.0 + 3 9 3.99D-02 8.4 + 4 12 4.40D-03 8.8 + 5 15 4.73D-04 9.2 + 6 18 4.28D-05 9.6 + 7 21 3.35D-06 10.0 + 8 24 2.56D-07 10.4 dft_CPHF_write: Wrote aoresponse g_rhs data to ./h2o2-prop-notrans.aoresp_giao_b1 @@ -833,16 +1061,16 @@ Iterative solution of linear equations Perturbing field: electric Using GIAO formalism for OptRot Using El. Dipole Length Gauge - + Setting up CPKS with frequency omega = 0.07731800 a.u. int_init: cando_txs set to always be F - + NWChem Dynamic CPHF Module -------------------------- - - - + + + solvent parameters solvname_short: h2o solvname_long: water @@ -901,7 +1129,7 @@ Iterative solution of linear equations tolerance = 1.0D-06 max. iter = 50 - SCF residual: 9.452988450508022E-005 + SCF residual: 8.5619047936297314E-005 Iterative solution of linear equations @@ -909,22 +1137,24 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 30 Convergence 1.0D-06 - Start time 9.6 + Start time 10.7 + ga_lkain filestub:cphf_sol + ga_lkain filesoln:./h2o2-prop-notrans.cphf_sol iter nsub residual time ---- ------ -------- --------- - 1 3 2.69D+00 10.4 - 2 6 1.65D+00 11.3 - 3 9 1.16D-01 12.2 - 4 12 3.16D-02 13.1 - 5 15 6.87D-03 14.0 - 6 18 1.50D-03 14.8 - 7 21 6.37D-04 15.7 - 8 24 9.91D-05 16.6 - 9 27 2.04D-05 17.5 - 10 30 3.65D-06 18.4 - 11 30 5.70D-07 19.3 + 1 3 2.69D+00 11.6 + 2 6 1.65D+00 12.4 + 3 9 1.16D-01 13.2 + 4 12 3.16D-02 14.0 + 5 15 6.87D-03 14.8 + 6 18 1.50D-03 15.7 + 7 21 6.37D-04 16.5 + 8 24 9.91D-05 17.3 + 9 27 2.04D-05 18.1 + 10 30 3.65D-06 19.0 + 11 30 5.70D-07 19.8 int_init: cando_txs set to always be F Optical Rotation: will calculate Beta directly, not G' @@ -945,13 +1175,13 @@ Iterative solution of linear equations Wavelength = 589.2981324 / nm X Y Z ----------------------------------------------- - X 15.1736526 -1.7237711 0.7226432 - Y -1.7237711 8.5862682 -0.5640733 - Z 0.7226432 -0.5640733 6.8826335 + X 15.1736511 -1.7237701 0.7226431 + Y -1.7237701 8.5862658 -0.5640728 + Z 0.7226431 -0.5640728 6.8826311 ----------------------------------------------- - Eigenvalues = 15.6771774 8.2581855 6.7071913 - Isotropic = 10.2141847 - Anisotropic = 6.7800608 + Eigenvalues = 15.6771753 8.2581835 6.7071892 + Isotropic = 10.2141827 + Anisotropic = 8.3038447 ----------------------------------------------- Magnetic Dipole Response Matrix (nonzero elements): @@ -959,14 +1189,14 @@ Iterative solution of linear equations 1 2 3 1 -0.0404 -1.0512 3.6858 - 2 -0.3247 1.5919 -10.8945 + 2 -0.3247 1.5918 -10.8945 3 -0.3784 6.3233 -1.3050 ------------------------------------------ average: 0.08216 + I 0.00000 Principal components and PAS (Real part) - 12.00775 + 12.00774 -11.24958 -0.51170 ------------------------ @@ -978,13 +1208,13 @@ Iterative solution of linear equations 3 -0.6536 0.7563 -0.0291 Exiting AOResponse driver routine - Task times cpu: 18.5s wall: 19.0s - - + Task times cpu: 19.5s wall: 19.8s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -995,32 +1225,38 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2077 2077 4.44e+05 1.60e+04 2.00e+05 892 0 3610 -number of processes/call 1.03e+00 1.71e+00 1.07e+00 0.00e+00 0.00e+00 -bytes total: 2.00e+08 1.62e+07 1.02e+08 1.60e+02 0.00e+00 2.89e+04 -bytes remote: 4.94e+06 2.81e+06 2.48e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 546696 bytes - +calls: 1745 1745 2.84e+05 1.59e+04 1.81e+05 892 0 1739 +number of processes/call 3.07e+13 -2.45e+14 -3.78e+13 0.00e+00 0.00e+00 +bytes total: 1.02e+08 1.43e+07 8.83e+07 1.60e+02 0.00e+00 1.39e+04 +bytes remote: 1.95e+07 2.76e+06 4.80e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 533896 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 83, address 0xeb7a4a8: + type of elements: double precision + number of elements: 6291456 + address of client space: 0xeb7a500 + index for client space: 8090047 + total number of bytes: 50331744 +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 25 52 - current total bytes 0 0 - maximum total bytes 1583008 22511528 - maximum total K-bytes 1584 22512 - maximum total M-bytes 2 23 - - + current number of blocks 1 0 + maximum number of blocks 26 54 + current total bytes 50331744 0 + maximum total bytes 51914784 22511528 + maximum total K-bytes 51915 22512 + maximum total M-bytes 52 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 @@ -1028,26 +1264,26 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + 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, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. 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. + 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. - Total times cpu: 18.5s wall: 19.3s + Total times cpu: 19.5s wall: 19.8s diff --git a/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.out b/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.out index de0434e228..76942ea9b1 100644 --- a/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.out +++ b/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.out @@ -1,5 +1,6 @@ - argument 1 = h2o2-response-uhf-damping.nw - + argument 1 = /home/edo/park/nwchem.last/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.nw + NWChem w/ OpenMP: maximum threads = 4 + ============================== echo of input deck ============================== @@ -80,26 +81,26 @@ end - - - Northwest Computational Chemistry Package (NWChem) 6.6 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2015 + + Copyright (c) 1994-2018 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 -------------- @@ -115,16 +116,17 @@ end Job information --------------- - hostname = ja10clone3 - program = /home/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem - date = Sun Aug 20 15:38:48 2017 + hostname = lagrange + program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem + date = Mon Mar 18 16:45:04 2019 - compiled = Sun_Aug_20_15:16:07_2017 - source = /home/jochena/nwchem/nwchem-svn + compiled = Mon_Mar_18_16:43:08_2019 + source = /home/edo/park/nwchem.last nwchem branch = Development - nwchem revision = 28284 - ga revision = 10752 - input = h2o2-response-uhf-damping.nw + nwchem revision = nwchem_on_git-750-g29617e4 + ga revision = 5.7.0 + use scalapack = F + input = /home/edo/park/nwchem.last/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.nw prefix = h2o2. data base = ./h2o2.db status = startup @@ -146,46 +148,48 @@ end Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + h2o2 ---- Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 1.41178038 2 O 8.0000 0.12488360 0.00000000 -1.40614001 3 H 1.0000 -1.06625676 -1.50151179 1.65190485 4 H 1.0000 -0.91573670 1.50151179 -1.74142163 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 35.9572722911 @@ -194,14 +198,14 @@ end X Y Z ---------------- ---------------- ---------------- -0.9829246600 0.0000000000 -0.0443938200 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.49264 @@ -210,8 +214,8 @@ end 4 Bend 1 2 4 98.94762 5 Bend 2 1 3 98.89289 6 Torsion 3 1 2 4 109.83925 - - + + XYZ format geometry ------------------- 4 @@ -220,7 +224,7 @@ end O 0.06608556 0.00000000 -0.74409730 H -0.56423882 -0.79456588 0.87415046 H -0.48458703 0.79456588 -0.92152071 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -234,9 +238,10 @@ end - library name resolved from: environment - library file name is: - + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library Summary of "ao basis" -> "" (spherical) @@ -248,18 +253,18 @@ end NWChem Property Module ---------------------- - - + + h2o2 - - + + NWChem DFT Module ----------------- - - + + h2o2 - - + + Basis "ao basis" -> "ao basis" (spherical) ----- O (Oxygen) @@ -272,21 +277,21 @@ end 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -294,11 +299,11 @@ end 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + 3 P 1.10000000E+00 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -325,7 +330,7 @@ end convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -344,21 +349,21 @@ end Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-Becke88 Exchange Functional 1.000 VWN V Correlation Functional 0.190 local Lee-Yang-Parr Correlation Functional 0.810 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -371,7 +376,7 @@ end Grid pruning is: on Number of quadrature shells: 260 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -386,7 +391,7 @@ end dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -395,12 +400,12 @@ end XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-11 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -150.50516954 - + Non-variational initial energy ------------------------------ @@ -409,73 +414,72 @@ end 2-e energy = 91.912208 HOMO = -0.358499 LUMO = -0.027517 - - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 Grid_pts file = ./h2o2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 29 Max. recs in file = 1992659 + Max. records in memory = 29 Max. recs in file = 506625431 - Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 3.84 3837298 + Heap Space remaining (MW): 0.00 12 Stack Space remaining (MW): 4.19 4193836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -151.4613551505 -1.87D+02 4.13D-03 6.59D-02 0.6 + d= 0,ls=0.0,diis 1 -151.4613551506 -1.87D+02 4.13D-03 6.59D-02 1.0 4.13D-03 6.59D-02 - d= 0,ls=0.0,diis 2 -151.4857252344 -2.44D-02 6.89D-04 3.63D-03 1.0 - 6.89D-04 3.63D-03 - d= 0,ls=0.0,diis 3 -151.4868935793 -1.17D-03 2.44D-04 3.71D-04 1.5 - 2.44D-04 3.71D-04 - d= 0,ls=0.0,diis 4 -151.4870258536 -1.32D-04 5.66D-05 1.79D-05 1.9 - 5.66D-05 1.79D-05 - d= 0,ls=0.0,diis 5 -151.4870322496 -6.40D-06 1.82D-05 7.04D-07 2.3 - 1.82D-05 7.04D-07 - d= 0,ls=0.0,diis 6 -151.4870326426 -3.93D-07 3.85D-06 2.49D-08 2.8 - 3.85D-06 2.49D-08 - d= 0,ls=0.0,diis 7 -151.4870326595 -1.69D-08 1.60D-06 5.26D-09 3.2 - 1.60D-06 5.26D-09 - d= 0,ls=0.0,diis 8 -151.4870326618 -2.34D-09 1.05D-06 2.65D-09 3.6 - 1.05D-06 2.65D-09 - d= 0,ls=0.0,diis 9 -151.4870326633 -1.47D-09 3.41D-07 3.92D-11 4.1 - 3.41D-07 3.92D-11 - d= 0,ls=0.0,diis 10 -151.4870326634 -7.78D-11 1.40D-07 2.32D-12 4.5 - 1.40D-07 2.32D-12 + d= 0,ls=0.0,diis 2 -151.4857252344 -2.44D-02 5.88D-04 3.63D-03 1.8 + 5.88D-04 3.63D-03 + d= 0,ls=0.0,diis 3 -151.4869934729 -1.27D-03 1.93D-04 8.45D-05 2.4 + 1.93D-04 8.45D-05 + d= 0,ls=0.0,diis 4 -151.4870253204 -3.18D-05 5.67D-05 1.95D-05 3.3 + 5.67D-05 1.95D-05 + d= 0,ls=0.0,diis 5 -151.4870323777 -7.06D-06 1.50D-05 4.45D-07 3.8 + 1.50D-05 4.45D-07 + d= 0,ls=0.0,diis 6 -151.4870326434 -2.66D-07 3.99D-06 2.27D-08 4.3 + 3.99D-06 2.27D-08 + d= 0,ls=0.0,diis 7 -151.4870326597 -1.64D-08 1.53D-06 5.36D-09 4.7 + 1.53D-06 5.36D-09 + d= 0,ls=0.0,diis 8 -151.4870326620 -2.33D-09 9.90D-07 2.31D-09 5.2 + 9.90D-07 2.31D-09 + d= 0,ls=0.0,diis 9 -151.4870326633 -1.30D-09 3.37D-07 3.79D-11 5.6 + 3.37D-07 3.79D-11 + d= 0,ls=0.0,diis 10 -151.4870326634 -7.55D-11 1.34D-07 2.05D-12 6.1 + 1.34D-07 2.05D-12 - Total DFT energy = -151.487032663384 - One electron energy = -279.844786102765 - Coulomb energy = 110.184914201985 - Exchange-Corr. energy = -17.784433053702 + Total DFT energy = -151.487032663416 + One electron energy = -279.844785474553 + Coulomb energy = 110.184913487325 + Exchange-Corr. energy = -17.784432967285 Nuclear repulsion energy = 35.957272291098 Numeric. integr. density = 17.999999692671 - Total iterative time = 4.4s + Total iterative time = 5.6s + - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.927392D+01 MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.944656 1 O s 15 0.312572 2 O s + 1 0.944655 1 O s 15 0.312574 2 O s 2 0.026453 1 O s - + Vector 2 Occ=1.000000D+00 E=-1.927391D+01 MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.944709 2 O s 1 -0.312734 1 O s + 15 0.944708 2 O s 1 -0.312736 1 O s 16 0.026881 2 O s - + Vector 3 Occ=1.000000D+00 E=-1.174843D+00 MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -485,7 +489,7 @@ end 1 -0.150357 1 O s 15 -0.150331 2 O s 29 0.095284 3 H s 34 0.095211 4 H s 5 -0.088242 1 O pz 19 0.084943 2 O pz - + Vector 4 Occ=1.000000D+00 E=-9.708991D-01 MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -495,7 +499,7 @@ end 1 -0.152126 1 O s 15 0.152162 2 O s 29 0.138491 3 H s 34 -0.138517 4 H s 4 -0.087906 1 O py 18 -0.087913 2 O py - + Vector 5 Occ=1.000000D+00 E=-5.807833D-01 MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -505,7 +509,7 @@ end 29 0.178800 3 H s 34 0.178852 4 H s 4 -0.173294 1 O py 18 0.173246 2 O py 23 -0.159744 2 O pz 9 0.148445 1 O pz - + Vector 6 Occ=1.000000D+00 E=-5.485597D-01 MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -515,7 +519,7 @@ end 8 0.212297 1 O py 22 0.212255 2 O py 29 -0.153100 3 H s 34 0.152974 4 H s 2 0.138490 1 O s 16 -0.138284 2 O s - + Vector 7 Occ=1.000000D+00 E=-4.764127D-01 MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -525,8 +529,8 @@ end 9 0.209483 1 O pz 21 0.210326 2 O px 7 0.192527 1 O px 23 -0.191687 2 O pz 6 0.172839 1 O s 20 0.172995 2 O s - - Vector 8 Occ=1.000000D+00 E=-3.797477D-01 + + Vector 8 Occ=1.000000D+00 E=-3.797478D-01 MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -535,7 +539,7 @@ end 3 -0.203864 1 O px 17 -0.192475 2 O px 7 -0.157555 1 O px 21 -0.150161 2 O px 19 -0.137806 2 O pz 6 0.133767 1 O s - + Vector 9 Occ=1.000000D+00 E=-3.480711D-01 MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -545,8 +549,8 @@ end 4 -0.152258 1 O py 18 -0.152210 2 O py 8 -0.128222 1 O py 22 -0.128205 2 O py 6 0.081176 1 O s 20 -0.081264 2 O s - - Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + + Vector 10 Occ=0.000000D+00 E= 6.612856D-02 MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -555,7 +559,7 @@ end 5 0.474314 1 O pz 19 0.470503 2 O pz 30 0.380727 3 H s 35 -0.381868 4 H s 2 -0.166997 1 O s 16 0.167142 2 O s - + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -565,7 +569,7 @@ end 8 0.314808 1 O py 22 -0.314609 2 O py 7 0.229553 1 O px 21 0.223200 2 O px 4 0.173994 1 O py 18 -0.173921 2 O py - + Vector 12 Occ=0.000000D+00 E= 1.676837D-01 MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -575,7 +579,7 @@ end 8 0.333071 1 O py 22 0.332991 2 O py 23 -0.324124 2 O pz 9 -0.303710 1 O pz 19 -0.247205 2 O pz 7 0.241240 1 O px - + Vector 13 Occ=0.000000D+00 E= 8.088302D-01 MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -585,7 +589,7 @@ end 4 -0.391194 1 O py 18 0.391878 2 O py 8 0.285652 1 O py 22 -0.285771 2 O py 20 -0.256744 2 O s 6 -0.252402 1 O s - + Vector 14 Occ=0.000000D+00 E= 8.228117D-01 MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -595,7 +599,7 @@ end 29 0.623005 3 H s 34 -0.618393 4 H s 9 -0.593071 1 O pz 23 -0.576095 2 O pz 5 0.286721 1 O pz 17 -0.267587 2 O px - + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -605,7 +609,7 @@ end 4 -0.421092 1 O py 18 -0.421169 2 O py 19 -0.384640 2 O pz 5 -0.368513 1 O pz 29 0.265918 3 H s 34 -0.265330 4 H s - + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -615,7 +619,7 @@ end 2 0.153915 1 O s 16 0.153009 2 O s 18 0.146901 2 O py 4 -0.145954 1 O py 5 0.124840 1 O pz 35 -0.113987 4 H s - + Vector 17 Occ=0.000000D+00 E= 1.004325D+00 MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -625,7 +629,7 @@ end 19 -0.468585 2 O pz 5 0.458096 1 O pz 18 0.313220 2 O py 4 -0.311622 1 O py 7 0.254111 1 O px 6 -0.244429 1 O s - + Vector 18 Occ=0.000000D+00 E= 1.021780D+00 MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -635,7 +639,7 @@ end 21 -0.550626 2 O px 7 0.478365 1 O px 8 -0.416017 1 O py 22 -0.412287 2 O py 17 0.375867 2 O px 4 0.355335 1 O py - + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -645,7 +649,7 @@ end 8 0.653554 1 O py 22 0.646987 2 O py 35 -0.627857 4 H s 30 0.622934 3 H s 3 -0.439539 1 O px 17 0.418257 2 O px - + Vector 20 Occ=0.000000D+00 E= 1.084013D+00 MO Center= -1.1D-02, -2.5D-03, 1.5D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -655,7 +659,7 @@ end 2 -0.444312 1 O s 16 -0.443916 2 O s 9 0.431859 1 O pz 23 -0.424456 2 O pz 19 0.395563 2 O pz 5 -0.393030 1 O pz - + Vector 21 Occ=0.000000D+00 E= 1.369472D+00 MO Center= -1.4D-01, 1.0D-04, -6.7D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -665,7 +669,7 @@ end 8 -0.627068 1 O py 22 0.626634 2 O py 30 -0.606565 3 H s 35 -0.606470 4 H s 7 -0.296066 1 O px 21 -0.291992 2 O px - + Vector 22 Occ=0.000000D+00 E= 1.455554D+00 MO Center= -8.4D-02, -1.7D-04, -3.7D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -675,7 +679,7 @@ end 2 -0.399134 1 O s 16 0.399281 2 O s 9 -0.251849 1 O pz 23 -0.248893 2 O pz 33 -0.212806 3 H pz 38 -0.204366 4 H pz - + Vector 23 Occ=0.000000D+00 E= 1.523235D+00 MO Center= -7.4D-02, 1.8D-04, -2.8D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -685,7 +689,7 @@ end 20 -0.330129 2 O s 28 -0.324915 2 O d 2 2 0.264708 1 O s 16 0.256307 2 O s 8 0.181870 1 O py 22 -0.180558 2 O py - + Vector 24 Occ=0.000000D+00 E= 1.553922D+00 MO Center= 1.2D-02, -3.1D-04, 8.6D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -695,7 +699,7 @@ end 9 -0.886248 1 O pz 23 -0.874134 2 O pz 24 -0.334339 2 O d -2 10 -0.324593 1 O d -2 29 -0.212608 3 H s 34 0.212961 4 H s - + Vector 25 Occ=0.000000D+00 E= 1.634241D+00 MO Center= -1.3D-02, -9.6D-05, -8.4D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -705,7 +709,7 @@ end 14 -0.360674 1 O d 2 27 -0.351932 2 O d 1 16 -0.285963 2 O s 2 -0.284208 1 O s 21 -0.242086 2 O px 7 -0.237272 1 O px - + Vector 26 Occ=0.000000D+00 E= 1.703302D+00 MO Center= -1.0D-01, 1.2D-04, -5.4D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -715,7 +719,7 @@ end 31 -0.273788 3 H px 36 0.269536 4 H px 2 -0.260349 1 O s 16 0.260084 2 O s 23 -0.219142 2 O pz 9 -0.212866 1 O pz - + Vector 27 Occ=0.000000D+00 E= 1.979650D+00 MO Center= 3.1D-02, -3.2D-05, 1.4D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -725,7 +729,7 @@ end 2 -0.317951 1 O s 16 -0.318042 2 O s 24 -0.224799 2 O d -2 10 0.222213 1 O d -2 9 -0.201007 1 O pz 23 0.200639 2 O pz - + Vector 28 Occ=0.000000D+00 E= 2.122012D+00 MO Center= -1.8D-01, 9.4D-04, -7.9D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -735,7 +739,7 @@ end 8 -0.275845 1 O py 22 0.276621 2 O py 27 -0.206952 2 O d 1 13 0.205021 1 O d 1 23 -0.191723 2 O pz 9 0.190407 1 O pz - + Vector 29 Occ=0.000000D+00 E= 2.221053D+00 MO Center= -9.6D-02, -5.1D-04, -4.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -745,7 +749,7 @@ end 7 0.302776 1 O px 21 -0.281206 2 O px 11 0.264136 1 O d -1 23 -0.262894 2 O pz 25 -0.259091 2 O d -1 9 -0.237411 1 O pz - + Vector 30 Occ=0.000000D+00 E= 2.405994D+00 MO Center= -2.4D-01, 4.8D-03, -2.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -755,7 +759,7 @@ end 2 -0.550376 1 O s 16 0.553012 2 O s 10 0.478071 1 O d -2 24 0.464999 2 O d -2 21 0.354572 2 O px 7 -0.326691 1 O px - + Vector 31 Occ=0.000000D+00 E= 2.437395D+00 MO Center= -2.3D-01, -5.0D-03, -2.9D-04, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -765,7 +769,7 @@ end 8 0.471360 1 O py 22 -0.467361 2 O py 32 -0.299416 3 H py 37 0.297252 4 H py 6 -0.261558 1 O s 20 -0.247953 2 O s - + Vector 32 Occ=0.000000D+00 E= 2.666152D+00 MO Center= -3.4D-01, 1.0D-03, -1.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -775,7 +779,7 @@ end 32 -0.355515 3 H py 37 0.356127 4 H py 24 -0.232215 2 O d -2 10 0.228194 1 O d -2 21 -0.153813 2 O px 7 -0.152293 1 O px - + Vector 33 Occ=0.000000D+00 E= 2.721960D+00 MO Center= -2.8D-01, -5.0D-04, -1.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -785,7 +789,7 @@ end 31 0.429324 3 H px 36 -0.405742 4 H px 27 0.278304 2 O d 1 38 -0.272286 4 H pz 13 0.251868 1 O d 1 33 -0.235341 3 H pz - + Vector 34 Occ=0.000000D+00 E= 2.761289D+00 MO Center= -2.4D-01, -8.9D-04, -9.2D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -795,7 +799,7 @@ end 36 0.399756 4 H px 31 -0.355477 3 H px 21 -0.301672 2 O px 7 0.292496 1 O px 26 -0.256092 2 O d 0 28 0.249495 2 O d 2 - + Vector 35 Occ=0.000000D+00 E= 2.912750D+00 MO Center= -2.1D-01, 6.0D-04, -1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -805,7 +809,7 @@ end 8 -0.262370 1 O py 22 0.262869 2 O py 9 -0.233670 1 O pz 23 0.231607 2 O pz 13 -0.177825 1 O d 1 27 0.174186 2 O d 1 - + Vector 36 Occ=0.000000D+00 E= 3.027909D+00 MO Center= -2.8D-02, -2.3D-04, -8.4D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -815,7 +819,7 @@ end 12 0.962306 1 O d 0 26 -0.944855 2 O d 0 2 -0.785719 1 O s 16 0.785201 2 O s 29 -0.399367 3 H s 34 0.398297 4 H s - + Vector 37 Occ=0.000000D+00 E= 3.446045D+00 MO Center= -2.8D-01, 1.2D-03, -1.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -825,7 +829,7 @@ end 32 -0.848889 3 H py 37 0.850764 4 H py 10 0.694799 1 O d -2 24 -0.687155 2 O d -2 8 -0.670051 1 O py 22 0.671591 2 O py - + Vector 38 Occ=0.000000D+00 E= 3.528608D+00 MO Center= -2.5D-01, -1.1D-03, -9.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -835,25 +839,25 @@ end 12 0.669754 1 O d 0 26 -0.658692 2 O d 0 10 -0.637507 1 O d -2 24 -0.618676 2 O d -2 31 0.605600 3 H px 8 0.600604 1 O py - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.927392D+01 MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.944656 1 O s 15 0.312572 2 O s + 1 0.944655 1 O s 15 0.312574 2 O s 2 0.026453 1 O s - + Vector 2 Occ=1.000000D+00 E=-1.927391D+01 MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.944709 2 O s 1 -0.312734 1 O s + 15 0.944708 2 O s 1 -0.312736 1 O s 16 0.026881 2 O s - + Vector 3 Occ=1.000000D+00 E=-1.174843D+00 MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -863,7 +867,7 @@ end 1 -0.150357 1 O s 15 -0.150331 2 O s 29 0.095284 3 H s 34 0.095211 4 H s 5 -0.088242 1 O pz 19 0.084943 2 O pz - + Vector 4 Occ=1.000000D+00 E=-9.708991D-01 MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -873,7 +877,7 @@ end 1 -0.152126 1 O s 15 0.152162 2 O s 29 0.138491 3 H s 34 -0.138517 4 H s 4 -0.087906 1 O py 18 -0.087913 2 O py - + Vector 5 Occ=1.000000D+00 E=-5.807833D-01 MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -883,7 +887,7 @@ end 29 0.178800 3 H s 34 0.178852 4 H s 4 -0.173294 1 O py 18 0.173246 2 O py 23 -0.159744 2 O pz 9 0.148445 1 O pz - + Vector 6 Occ=1.000000D+00 E=-5.485597D-01 MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -893,7 +897,7 @@ end 8 0.212297 1 O py 22 0.212255 2 O py 29 -0.153100 3 H s 34 0.152974 4 H s 2 0.138490 1 O s 16 -0.138284 2 O s - + Vector 7 Occ=1.000000D+00 E=-4.764127D-01 MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -903,8 +907,8 @@ end 9 0.209483 1 O pz 21 0.210326 2 O px 7 0.192527 1 O px 23 -0.191687 2 O pz 6 0.172839 1 O s 20 0.172995 2 O s - - Vector 8 Occ=1.000000D+00 E=-3.797477D-01 + + Vector 8 Occ=1.000000D+00 E=-3.797478D-01 MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -913,7 +917,7 @@ end 3 -0.203864 1 O px 17 -0.192475 2 O px 7 -0.157555 1 O px 21 -0.150161 2 O px 19 -0.137806 2 O pz 6 0.133767 1 O s - + Vector 9 Occ=1.000000D+00 E=-3.480711D-01 MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -923,8 +927,8 @@ end 4 -0.152258 1 O py 18 -0.152210 2 O py 8 -0.128222 1 O py 22 -0.128205 2 O py 6 0.081176 1 O s 20 -0.081264 2 O s - - Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + + Vector 10 Occ=0.000000D+00 E= 6.612856D-02 MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -933,7 +937,7 @@ end 5 0.474314 1 O pz 19 0.470503 2 O pz 30 0.380727 3 H s 35 -0.381868 4 H s 2 -0.166997 1 O s 16 0.167142 2 O s - + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -943,7 +947,7 @@ end 8 0.314808 1 O py 22 -0.314609 2 O py 7 0.229553 1 O px 21 0.223200 2 O px 4 0.173994 1 O py 18 -0.173921 2 O py - + Vector 12 Occ=0.000000D+00 E= 1.676837D-01 MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -953,7 +957,7 @@ end 8 0.333071 1 O py 22 0.332991 2 O py 23 -0.324124 2 O pz 9 -0.303710 1 O pz 19 -0.247205 2 O pz 7 0.241240 1 O px - + Vector 13 Occ=0.000000D+00 E= 8.088302D-01 MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -963,7 +967,7 @@ end 4 -0.391194 1 O py 18 0.391878 2 O py 8 0.285652 1 O py 22 -0.285771 2 O py 20 -0.256744 2 O s 6 -0.252402 1 O s - + Vector 14 Occ=0.000000D+00 E= 8.228117D-01 MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -973,7 +977,7 @@ end 29 0.623005 3 H s 34 -0.618393 4 H s 9 -0.593071 1 O pz 23 -0.576095 2 O pz 5 0.286721 1 O pz 17 -0.267587 2 O px - + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -983,7 +987,7 @@ end 4 -0.421092 1 O py 18 -0.421169 2 O py 19 -0.384640 2 O pz 5 -0.368513 1 O pz 29 0.265918 3 H s 34 -0.265330 4 H s - + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -993,7 +997,7 @@ end 2 0.153915 1 O s 16 0.153009 2 O s 18 0.146901 2 O py 4 -0.145954 1 O py 5 0.124840 1 O pz 35 -0.113987 4 H s - + Vector 17 Occ=0.000000D+00 E= 1.004325D+00 MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1003,7 +1007,7 @@ end 19 -0.468585 2 O pz 5 0.458096 1 O pz 18 0.313220 2 O py 4 -0.311622 1 O py 7 0.254111 1 O px 6 -0.244429 1 O s - + Vector 18 Occ=0.000000D+00 E= 1.021780D+00 MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1013,7 +1017,7 @@ end 21 -0.550626 2 O px 7 0.478365 1 O px 8 -0.416017 1 O py 22 -0.412287 2 O py 17 0.375867 2 O px 4 0.355335 1 O py - + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1023,7 +1027,7 @@ end 8 0.653554 1 O py 22 0.646987 2 O py 35 -0.627857 4 H s 30 0.622934 3 H s 3 -0.439539 1 O px 17 0.418257 2 O px - + Vector 20 Occ=0.000000D+00 E= 1.084013D+00 MO Center= -1.1D-02, -2.5D-03, 1.5D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1033,7 +1037,7 @@ end 2 -0.444312 1 O s 16 -0.443916 2 O s 9 0.431859 1 O pz 23 -0.424456 2 O pz 19 0.395563 2 O pz 5 -0.393030 1 O pz - + Vector 21 Occ=0.000000D+00 E= 1.369472D+00 MO Center= -1.4D-01, 1.0D-04, -6.7D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1043,7 +1047,7 @@ end 8 -0.627068 1 O py 22 0.626634 2 O py 30 -0.606565 3 H s 35 -0.606470 4 H s 7 -0.296066 1 O px 21 -0.291992 2 O px - + Vector 22 Occ=0.000000D+00 E= 1.455554D+00 MO Center= -8.4D-02, -1.7D-04, -3.7D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1053,7 +1057,7 @@ end 2 -0.399134 1 O s 16 0.399281 2 O s 9 -0.251849 1 O pz 23 -0.248893 2 O pz 33 -0.212806 3 H pz 38 -0.204366 4 H pz - + Vector 23 Occ=0.000000D+00 E= 1.523235D+00 MO Center= -7.4D-02, 1.8D-04, -2.8D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1063,7 +1067,7 @@ end 20 -0.330129 2 O s 28 -0.324915 2 O d 2 2 0.264708 1 O s 16 0.256307 2 O s 8 0.181870 1 O py 22 -0.180558 2 O py - + Vector 24 Occ=0.000000D+00 E= 1.553922D+00 MO Center= 1.2D-02, -3.1D-04, 8.6D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1073,7 +1077,7 @@ end 9 -0.886248 1 O pz 23 -0.874134 2 O pz 24 -0.334339 2 O d -2 10 -0.324593 1 O d -2 29 -0.212608 3 H s 34 0.212961 4 H s - + Vector 25 Occ=0.000000D+00 E= 1.634241D+00 MO Center= -1.3D-02, -9.6D-05, -8.4D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1083,7 +1087,7 @@ end 14 -0.360674 1 O d 2 27 -0.351932 2 O d 1 16 -0.285963 2 O s 2 -0.284208 1 O s 21 -0.242086 2 O px 7 -0.237272 1 O px - + Vector 26 Occ=0.000000D+00 E= 1.703302D+00 MO Center= -1.0D-01, 1.2D-04, -5.4D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1093,7 +1097,7 @@ end 31 -0.273788 3 H px 36 0.269536 4 H px 2 -0.260349 1 O s 16 0.260084 2 O s 23 -0.219142 2 O pz 9 -0.212866 1 O pz - + Vector 27 Occ=0.000000D+00 E= 1.979650D+00 MO Center= 3.1D-02, -3.2D-05, 1.4D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1103,7 +1107,7 @@ end 2 -0.317951 1 O s 16 -0.318042 2 O s 24 -0.224799 2 O d -2 10 0.222213 1 O d -2 9 -0.201007 1 O pz 23 0.200639 2 O pz - + Vector 28 Occ=0.000000D+00 E= 2.122012D+00 MO Center= -1.8D-01, 9.4D-04, -7.9D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1113,7 +1117,7 @@ end 8 -0.275845 1 O py 22 0.276621 2 O py 27 -0.206952 2 O d 1 13 0.205021 1 O d 1 23 -0.191723 2 O pz 9 0.190407 1 O pz - + Vector 29 Occ=0.000000D+00 E= 2.221053D+00 MO Center= -9.6D-02, -5.1D-04, -4.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1123,7 +1127,7 @@ end 7 0.302776 1 O px 21 -0.281206 2 O px 11 0.264136 1 O d -1 23 -0.262894 2 O pz 25 -0.259091 2 O d -1 9 -0.237411 1 O pz - + Vector 30 Occ=0.000000D+00 E= 2.405994D+00 MO Center= -2.4D-01, 4.8D-03, -2.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1133,7 +1137,7 @@ end 2 -0.550376 1 O s 16 0.553012 2 O s 10 0.478071 1 O d -2 24 0.464999 2 O d -2 21 0.354572 2 O px 7 -0.326691 1 O px - + Vector 31 Occ=0.000000D+00 E= 2.437395D+00 MO Center= -2.3D-01, -5.0D-03, -2.9D-04, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1143,7 +1147,7 @@ end 8 0.471360 1 O py 22 -0.467361 2 O py 32 -0.299416 3 H py 37 0.297252 4 H py 6 -0.261558 1 O s 20 -0.247953 2 O s - + Vector 32 Occ=0.000000D+00 E= 2.666152D+00 MO Center= -3.4D-01, 1.0D-03, -1.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1153,7 +1157,7 @@ end 32 -0.355515 3 H py 37 0.356127 4 H py 24 -0.232215 2 O d -2 10 0.228194 1 O d -2 21 -0.153813 2 O px 7 -0.152293 1 O px - + Vector 33 Occ=0.000000D+00 E= 2.721960D+00 MO Center= -2.8D-01, -5.0D-04, -1.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1163,7 +1167,7 @@ end 31 0.429324 3 H px 36 -0.405742 4 H px 27 0.278304 2 O d 1 38 -0.272286 4 H pz 13 0.251868 1 O d 1 33 -0.235341 3 H pz - + Vector 34 Occ=0.000000D+00 E= 2.761289D+00 MO Center= -2.4D-01, -8.9D-04, -9.2D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1173,7 +1177,7 @@ end 36 0.399756 4 H px 31 -0.355477 3 H px 21 -0.301672 2 O px 7 0.292496 1 O px 26 -0.256092 2 O d 0 28 0.249495 2 O d 2 - + Vector 35 Occ=0.000000D+00 E= 2.912750D+00 MO Center= -2.1D-01, 6.0D-04, -1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1183,7 +1187,7 @@ end 8 -0.262370 1 O py 22 0.262869 2 O py 9 -0.233670 1 O pz 23 0.231607 2 O pz 13 -0.177825 1 O d 1 27 0.174186 2 O d 1 - + Vector 36 Occ=0.000000D+00 E= 3.027909D+00 MO Center= -2.8D-02, -2.3D-04, -8.4D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1193,7 +1197,7 @@ end 12 0.962306 1 O d 0 26 -0.944855 2 O d 0 2 -0.785719 1 O s 16 0.785201 2 O s 29 -0.399367 3 H s 34 0.398297 4 H s - + Vector 37 Occ=0.000000D+00 E= 3.446045D+00 MO Center= -2.8D-01, 1.2D-03, -1.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1203,7 +1207,7 @@ end 32 -0.848889 3 H py 37 0.850764 4 H py 10 0.694799 1 O d -2 24 -0.687155 2 O d -2 8 -0.670051 1 O py 22 0.671591 2 O py - + Vector 38 Occ=0.000000D+00 E= 3.528608D+00 MO Center= -2.5D-01, -1.1D-03, -9.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1213,7 +1217,7 @@ end 12 0.669754 1 O d 0 26 -0.658692 2 O d 0 10 -0.637507 1 O d -2 24 -0.618676 2 O d -2 31 0.605600 3 H px 8 0.600604 1 O py - + alpha - beta orbital overlaps ----------------------------- @@ -1241,8 +1245,8 @@ end -------------------------- Expectation value of S2: -------------------------- - = -0.0000 (Exact = 0.0000) - + = 0.0000 (Exact = 0.0000) + center of mass -------------- @@ -1251,27 +1255,27 @@ end moments of inertia (a.u.) ------------------ 73.856228234860 -0.227776154541 2.976742618496 - -0.227776154541 71.552259934038 5.134989028825 + -0.227776154541 71.552259934039 5.134989028825 2.976742618496 5.134989028825 6.784749349832 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 -0.790758 0.096083 0.096083 -0.982925 1 0 1 0 0.000019 0.000010 0.000010 0.000000 1 0 0 1 -0.035488 0.004453 0.004453 -0.044394 - + 2 2 0 0 -8.290826 -5.195535 -5.195535 2.100244 2 1 1 0 0.095521 -0.065243 -0.065243 0.226008 2 1 0 1 -0.003663 0.783919 0.783919 -1.571502 2 0 2 0 -7.003007 -5.756041 -5.756041 4.509075 2 0 1 1 -2.150424 1.472348 1.472348 -5.095120 2 0 0 2 -8.193099 -22.858633 -22.858633 37.524167 - + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -1312,19 +1316,19 @@ end Adding quadrupole terms to OptRot to create an origin in dependent tensor. Using El. Dipole Length Gauge - + Applying DAMPING constant of 0.100000 a.u. - + Setting up CPKS with frequency omega = 0.07731800 a.u. and a damping of 0.10000000 a.u. int_init: cando_txs set to always be F - + NWChem Dynamic CPHF Module -------------------------- - - + + int_init: cando_txs set to always be F scftype = UHF nalpha = 9 @@ -1334,7 +1338,7 @@ end tolerance = 1.0D-07 max. iter = 50 - SCF residual: 5.427700439283040E-007 + SCF residual: 5.1341997534352720E-007 Iterative solution of linear equations @@ -1342,32 +1346,38 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 30 Convergence 1.0D-07 - Start time 5.2 + Start time 6.8 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o2.aoresp_fiao_f1 - 1 3 2.93D+00 9.3 - 2 6 1.55D+00 13.5 - 3 9 1.48D-01 17.7 - 4 12 4.16D-02 21.9 - 5 15 1.19D-02 26.2 - 6 18 2.74D-03 30.3 - 7 21 8.87D-04 34.5 - 8 24 3.05D-04 38.6 - 9 27 1.06D-04 42.8 - 10 27 2.53D-05 47.0 - 11 27 8.97D-06 51.1 - 12 27 2.07D-06 55.3 - 13 27 4.80D-07 59.5 - 14 27 1.18D-07 63.7 - 15 27 7.43D-08 67.8 + 1 3 2.93D+00 9.6 + 2 6 1.55D+00 13.0 + 3 9 1.48D-01 15.9 + 4 12 4.16D-02 18.7 + 5 15 1.19D-02 21.6 + 6 18 2.74D-03 24.5 + 7 21 8.87D-04 27.3 + 8 24 3.05D-04 30.5 + 9 27 1.06D-04 33.3 + 10 27 2.53D-05 36.1 + 11 27 8.97D-06 39.0 + 12 27 2.07D-06 41.8 + 13 27 4.80D-07 45.5 + 14 27 1.18D-07 48.6 + 15 27 7.76D-08 51.6 int_init: cando_txs set to always be F Calculating some arrays needed for GIAO optical rotation int_init: cando_txs set to always be F + 0 giaofock schwarz done = 98.82% + 0 giaofock schwarz done = 98.92% + 0 giaofock schwarz done = 98.93% + 0 giaofock schwarz done = 98.93% + 0 giaofock schwarz done = 98.93% + 0 giaofock schwarz done = 98.93% dip-quad polarizability Re: 1 2 3 4 5 6 @@ -1397,7 +1407,7 @@ Iterative solution of linear equations 1 6.5996 0.1002 -0.3471 2 0.1002 9.0475 -2.2666 3 -0.3471 -2.2666 14.4543 - + Imaginary part: 1 2 3 @@ -1414,13 +1424,13 @@ Iterative solution of linear equations Wavelength = 589.2981324 / nm X Y Z ----------------------------------------------- - X 6.5996241 0.1002110 -0.3471380 + X 6.5996240 0.1002109 -0.3471380 Y 0.1002109 9.0474909 -2.2665946 - Z -0.3471380 -2.2665946 14.4542601 + Z -0.3471380 -2.2665946 14.4542600 ----------------------------------------------- - Eigenvalues = 6.5843120 8.2233888 15.2936743 + Eigenvalues = 6.5843120 8.2233888 15.2936742 Isotropic = 10.0337917 - Anisotropic = 6.5454437 + Anisotropic = 8.0164986 ----------------------------------------------- ************************* @@ -1431,11 +1441,11 @@ Iterative solution of linear equations ----------------------------------------------- X 0.1931021 0.0077382 -0.0256121 Y 0.0077382 0.3350364 -0.1764485 - Z -0.0256121 -0.1764485 0.7716231 + Z -0.0256121 -0.1764485 0.7716232 ----------------------------------------------- Eigenvalues = 0.1919704 0.2726603 0.8351310 Isotropic = 0.4332539 - Anisotropic = 0.4954929 + Anisotropic = 0.6068524 ----------------------------------------------- ************************* @@ -1447,7 +1457,7 @@ Iterative solution of linear equations 1 0.0487 -0.0047 0.0013 2 -0.0047 -0.0892 0.1064 3 0.0013 0.1064 0.0213 - + Imaginary part: 1 2 3 @@ -1478,7 +1488,7 @@ Iterative solution of linear equations 1 -0.0340 0.0024 -0.0006 2 0.0024 0.0350 -0.0532 3 -0.0006 -0.0532 -0.0203 - + Principal components and PAS (Real part) 0.06737 -0.05264 @@ -1492,13 +1502,13 @@ Iterative solution of linear equations 3 -0.5189 0.8537 0.0437 Exiting AOResponse driver routine - Task times cpu: 71.3s wall: 71.4s - - + Task times cpu: 52.2s wall: 58.3s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- array 0 => double precision density matrix(38,38), handle: -976 @@ -1512,32 +1522,38 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 6915 6911 1.73e+06 1.98e+06 4.46e+05 7583 0 1991 -number of processes/call 1.05e+00 1.04e+00 1.14e+00 0.00e+00 0.00e+00 -bytes total: 1.01e+09 1.17e+08 5.44e+08 1.52e+02 0.00e+00 1.59e+04 -bytes remote: 3.85e+07 2.14e+07 9.54e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3224168 bytes - +calls: 6629 6625 1.60e+06 1.98e+06 4.37e+05 7583 0 890 +number of processes/call 2.40e+11 -5.38e+11 1.29e+13 0.00e+00 0.00e+00 +bytes total: 4.99e+08 1.08e+08 4.58e+08 1.52e+02 0.00e+00 7.12e+03 +bytes remote: 1.40e+08 2.13e+07 2.72e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 2715872 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 73, address 0xeb6b9e8: + type of elements: double precision + number of elements: 6291456 + address of client space: 0xeb6ba40 + index for client space: 8082535 + total number of bytes: 50331744 +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 21 51 - current total bytes 0 0 - maximum total bytes 2856000 22512408 - maximum total K-bytes 2856 22513 - maximum total M-bytes 3 23 - - + current number of blocks 1 0 + maximum number of blocks 22 53 + current total bytes 50331744 0 + maximum total bytes 53187776 22512408 + maximum total K-bytes 53188 22513 + maximum total M-bytes 54 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 @@ -1545,26 +1561,73 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + 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, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. 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. + 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. - Total times cpu: 71.3s wall: 71.4s + Total times cpu: 52.2s wall: 58.4s + +Program received signal SIGABRT: Process abort signal. + +Backtrace for this error: + +Program received signal SIGABRT: Process abort signal. + +Backtrace for this error: +#0 0x7F828F3FAE08 +#1 0x7F828F3F9F90 +#2 0x7F828E9094AF +#3 0x7F828E909428 +#4 0x7F828E90B029 +#5 0x7F828E94B7E9 +#6 0x7F828E954379 +#7 0x7F828E95853B +#8 0x7F829019C5A4 +#9 0x7F82901458E4 +#10 0x7F8290146F08 +#11 0x7F82901704EE +#0 0x7FABBB37CE08 +#1 0x7FABBB37BF90 +#2 0x7FABBA88B4AF +#3 0x7FABBA88B428 +#4 0x7FABBA88D029 +#5 0x7FABBA8CD7E9 +#6 0x7FABBA8D6379 +#7 0x7FABBA8DA53B +#8 0x7FABACCD2477 +#9 0x7FABBC0C7BA4 +#10 0x7FABBC0C8F08 +#11 0x7FABBC0F24EE +#12 0x2188842 in _igroup_free at groups.c:215 +#13 0x2189B17 in comex_group_finalize at groups.c:518 +#14 0x21847B5 in comex_finalize at comex.c:650 +#12 0x2188842 in _igroup_free at groups.c:215 +#13 0x2189B17 in comex_group_finalize at groups.c:518 +#14 0x21847B5 in comex_finalize at comex.c:650 +#15 0x2164F9C in pnga_terminate +#16 0x207ADB6 in ga_terminate_ +#17 0x409957 in MAIN__ at nwchem.F:390 +#15 0x2164F9C in pnga_terminate +#16 0x207ADB6 in ga_terminate_ +#17 0x409957 in MAIN__ at nwchem.F:390 +-------------------------------------------------------------------------- +mpirun noticed that process rank 0 with PID 28817 on node lagrange exited on signal 6 (Aborted). +-------------------------------------------------------------------------- diff --git a/QA/tests/h2o2-response-uhf/h2o2-response-uhf.out b/QA/tests/h2o2-response-uhf/h2o2-response-uhf.out index c7d6d45dc4..b54757c6a6 100644 --- a/QA/tests/h2o2-response-uhf/h2o2-response-uhf.out +++ b/QA/tests/h2o2-response-uhf/h2o2-response-uhf.out @@ -1,5 +1,6 @@ - argument 1 = h2o2-response-uhf.nw - + argument 1 = /home/edo/park/nwchem.last/QA/tests/h2o2-response-uhf/h2o2-response-uhf.nw + NWChem w/ OpenMP: maximum threads = 4 + ============================== echo of input deck ============================== @@ -49,7 +50,7 @@ end property aoresponse 1 0.077318 #damping 0.0037 - convergence 1e-8 + convergence 1e-7 bdtensor # orbeta gprime @@ -80,26 +81,26 @@ end - - - Northwest Computational Chemistry Package (NWChem) 6.6 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2015 + + Copyright (c) 1994-2018 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 -------------- @@ -115,16 +116,17 @@ end Job information --------------- - hostname = ja10 - program = /home/workspace/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem - date = Thu Feb 18 11:26:15 2016 + hostname = lagrange + program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem + date = Mon Mar 18 16:46:03 2019 - compiled = Thu_Feb_18_11:26:07_2016 - source = /home/workspace/jochena/nwchem/nwchem-svn + compiled = Mon_Mar_18_16:43:08_2019 + source = /home/edo/park/nwchem.last nwchem branch = Development - nwchem revision = 28092 - ga revision = 10636 - input = h2o2-response-uhf.nw + nwchem revision = nwchem_on_git-750-g29617e4 + ga revision = 5.7.0 + use scalapack = F + input = /home/edo/park/nwchem.last/QA/tests/h2o2-response-uhf/h2o2-response-uhf.nw prefix = h2o2. data base = ./h2o2.db status = startup @@ -136,56 +138,58 @@ end Memory information ------------------ - heap = 4194302 doubles = 32.0 Mbytes - stack = 4194299 doubles = 32.0 Mbytes + heap = 4194300 doubles = 32.0 Mbytes + stack = 4194305 doubles = 32.0 Mbytes global = 8388608 doubles = 64.0 Mbytes (distinct from heap & stack) - total = 16777209 doubles = 128.0 Mbytes + total = 16777213 doubles = 128.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . - 0 scratch = /tmp - - - - + 0 scratch = . + + + + NWChem Input Module ------------------- - - + + h2o2 ---- Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 1.41178038 2 O 8.0000 0.12488360 0.00000000 -1.40614001 3 H 1.0000 -1.06625676 -1.50151179 1.65190485 4 H 1.0000 -0.91573670 1.50151179 -1.74142163 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 35.9572722911 @@ -194,14 +198,14 @@ end X Y Z ---------------- ---------------- ---------------- -0.9829246600 0.0000000000 -0.0443938200 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.49264 @@ -210,8 +214,8 @@ end 4 Bend 1 2 4 98.94762 5 Bend 2 1 3 98.89289 6 Torsion 3 1 2 4 109.83925 - - + + XYZ format geometry ------------------- 4 @@ -220,7 +224,7 @@ end O 0.06608556 0.00000000 -0.74409730 H -0.56423882 -0.79456588 0.87415046 H -0.48458703 0.79456588 -0.92152071 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -234,10 +238,10 @@ end - library name resolved from: environment - library file name is: < - /home/workspace/jochena/nwchem/nwchem-svn/src/basis/libraries/> - + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library Summary of "ao basis" -> "" (spherical) @@ -249,18 +253,18 @@ end NWChem Property Module ---------------------- - - + + h2o2 - - + + NWChem DFT Module ----------------- - - + + h2o2 - - + + Basis "ao basis" -> "ao basis" (spherical) ----- O (Oxygen) @@ -273,21 +277,21 @@ end 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -295,11 +299,11 @@ end 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + 3 P 1.10000000E+00 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -326,7 +330,7 @@ end convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -345,21 +349,21 @@ end Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-Becke88 Exchange Functional 1.000 VWN V Correlation Functional 0.190 local Lee-Yang-Parr Correlation Functional 0.810 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -372,7 +376,7 @@ end Grid pruning is: on Number of quadrature shells: 260 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -387,7 +391,7 @@ end dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -396,12 +400,12 @@ end XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-11 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -150.50516954 - + Non-variational initial energy ------------------------------ @@ -410,71 +414,72 @@ end 2-e energy = 91.912208 HOMO = -0.358499 LUMO = -0.027517 - - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 - Grid_pts file = /tmp/h2o2.gridpts.0 + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + + Grid_pts file = ./h2o2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 29 Max. recs in file = 19738 + Max. records in memory = 29 Max. recs in file = 506625431 - Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 3.84 3837302 - Stack Space remaining (MW): 4.19 4193828 + Heap Space remaining (MW): 0.00 12 + Stack Space remaining (MW): 4.19 4193836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -151.4613551505 -1.87D+02 4.13D-03 6.59D-02 0.5 + d= 0,ls=0.0,diis 1 -151.4613551506 -1.87D+02 4.13D-03 6.59D-02 1.7 4.13D-03 6.59D-02 - d= 0,ls=0.0,diis 2 -151.4857252344 -2.44D-02 6.89D-04 3.63D-03 0.9 - 6.89D-04 3.63D-03 - d= 0,ls=0.0,diis 3 -151.4868935792 -1.17D-03 2.44D-04 3.71D-04 1.3 - 2.44D-04 3.71D-04 - d= 0,ls=0.0,diis 4 -151.4870258536 -1.32D-04 5.66D-05 1.79D-05 1.7 - 5.66D-05 1.79D-05 - d= 0,ls=0.0,diis 5 -151.4870322495 -6.40D-06 1.82D-05 7.04D-07 2.0 - 1.82D-05 7.04D-07 - d= 0,ls=0.0,diis 6 -151.4870326426 -3.93D-07 3.85D-06 2.49D-08 2.4 - 3.85D-06 2.49D-08 - d= 0,ls=0.0,diis 7 -151.4870326595 -1.69D-08 1.60D-06 5.26D-09 2.8 - 1.60D-06 5.26D-09 - d= 0,ls=0.0,diis 8 -151.4870326618 -2.34D-09 1.05D-06 2.65D-09 3.2 - 1.05D-06 2.65D-09 - d= 0,ls=0.0,diis 9 -151.4870326633 -1.47D-09 3.41D-07 3.92D-11 3.6 - 3.41D-07 3.92D-11 - d= 0,ls=0.0,diis 10 -151.4870326633 -7.70D-11 1.40D-07 2.32D-12 3.9 - 1.40D-07 2.32D-12 + d= 0,ls=0.0,diis 2 -151.4857252344 -2.44D-02 5.88D-04 3.63D-03 2.3 + 5.88D-04 3.63D-03 + d= 0,ls=0.0,diis 3 -151.4869934729 -1.27D-03 1.93D-04 8.45D-05 2.9 + 1.93D-04 8.45D-05 + d= 0,ls=0.0,diis 4 -151.4870253204 -3.18D-05 5.67D-05 1.95D-05 3.5 + 5.67D-05 1.95D-05 + d= 0,ls=0.0,diis 5 -151.4870323777 -7.06D-06 1.50D-05 4.45D-07 3.9 + 1.50D-05 4.45D-07 + d= 0,ls=0.0,diis 6 -151.4870326434 -2.66D-07 3.99D-06 2.27D-08 4.4 + 3.99D-06 2.27D-08 + d= 0,ls=0.0,diis 7 -151.4870326597 -1.64D-08 1.53D-06 5.36D-09 4.8 + 1.53D-06 5.36D-09 + d= 0,ls=0.0,diis 8 -151.4870326620 -2.33D-09 9.90D-07 2.31D-09 5.2 + 9.90D-07 2.31D-09 + d= 0,ls=0.0,diis 9 -151.4870326633 -1.30D-09 3.37D-07 3.79D-11 5.6 + 3.37D-07 3.79D-11 + d= 0,ls=0.0,diis 10 -151.4870326634 -7.54D-11 1.34D-07 2.05D-12 6.1 + 1.34D-07 2.05D-12 - Total DFT energy = -151.487032663349 - One electron energy = -279.844786102763 - Coulomb energy = 110.184914202020 - Exchange-Corr. energy = -17.784433053704 + Total DFT energy = -151.487032663416 + One electron energy = -279.844785474554 + Coulomb energy = 110.184913487325 + Exchange-Corr. energy = -17.784432967285 Nuclear repulsion energy = 35.957272291098 Numeric. integr. density = 17.999999692671 - Total iterative time = 3.8s + Total iterative time = 5.4s + - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.927392D+01 MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.944656 1 O s 15 0.312573 2 O s - + 1 0.944655 1 O s 15 0.312574 2 O s + 2 0.026453 1 O s + Vector 2 Occ=1.000000D+00 E=-1.927391D+01 MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.944709 2 O s 1 -0.312734 1 O s - + 15 0.944708 2 O s 1 -0.312736 1 O s + 16 0.026881 2 O s + Vector 3 Occ=1.000000D+00 E=-1.174843D+00 MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -482,7 +487,9 @@ end 2 0.333505 1 O s 16 0.333443 2 O s 6 0.291298 1 O s 20 0.291259 2 O s 1 -0.150357 1 O s 15 -0.150331 2 O s - + 29 0.095284 3 H s 34 0.095211 4 H s + 5 -0.088242 1 O pz 19 0.084943 2 O pz + Vector 4 Occ=1.000000D+00 E=-9.708991D-01 MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -490,7 +497,9 @@ end 6 0.352191 1 O s 20 -0.352283 2 O s 2 0.350209 1 O s 16 -0.350288 2 O s 1 -0.152126 1 O s 15 0.152162 2 O s - + 29 0.138491 3 H s 34 -0.138517 4 H s + 4 -0.087906 1 O py 18 -0.087913 2 O py + Vector 5 Occ=1.000000D+00 E=-5.807833D-01 MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -499,8 +508,8 @@ end 3 -0.246416 1 O px 17 -0.220682 2 O px 29 0.178800 3 H s 34 0.178852 4 H s 4 -0.173294 1 O py 18 0.173246 2 O py - 23 -0.159744 2 O pz - + 23 -0.159744 2 O pz 9 0.148445 1 O pz + Vector 6 Occ=1.000000D+00 E=-5.485597D-01 MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -509,7 +518,8 @@ end 6 0.223091 1 O s 20 -0.222750 2 O s 8 0.212297 1 O py 22 0.212255 2 O py 29 -0.153100 3 H s 34 0.152974 4 H s - + 2 0.138490 1 O s 16 -0.138284 2 O s + Vector 7 Occ=1.000000D+00 E=-4.764127D-01 MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -519,8 +529,8 @@ end 9 0.209483 1 O pz 21 0.210326 2 O px 7 0.192527 1 O px 23 -0.191687 2 O pz 6 0.172839 1 O s 20 0.172995 2 O s - - Vector 8 Occ=1.000000D+00 E=-3.797477D-01 + + Vector 8 Occ=1.000000D+00 E=-3.797478D-01 MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -528,7 +538,8 @@ end 8 0.277287 1 O py 22 -0.277354 2 O py 3 -0.203864 1 O px 17 -0.192475 2 O px 7 -0.157555 1 O px 21 -0.150161 2 O px - + 19 -0.137806 2 O pz 6 0.133767 1 O s + Vector 9 Occ=1.000000D+00 E=-3.480711D-01 MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -536,8 +547,10 @@ end 3 0.457777 1 O px 17 -0.459090 2 O px 21 -0.326591 2 O px 7 0.324913 1 O px 4 -0.152258 1 O py 18 -0.152210 2 O py - - Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + 8 -0.128222 1 O py 22 -0.128205 2 O py + 6 0.081176 1 O s 20 -0.081264 2 O s + + Vector 10 Occ=0.000000D+00 E= 6.612856D-02 MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -546,7 +559,7 @@ end 5 0.474314 1 O pz 19 0.470503 2 O pz 30 0.380727 3 H s 35 -0.381868 4 H s 2 -0.166997 1 O s 16 0.167142 2 O s - + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -556,7 +569,7 @@ end 8 0.314808 1 O py 22 -0.314609 2 O py 7 0.229553 1 O px 21 0.223200 2 O px 4 0.173994 1 O py 18 -0.173921 2 O py - + Vector 12 Occ=0.000000D+00 E= 1.676837D-01 MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -566,7 +579,7 @@ end 8 0.333071 1 O py 22 0.332991 2 O py 23 -0.324124 2 O pz 9 -0.303710 1 O pz 19 -0.247205 2 O pz 7 0.241240 1 O px - + Vector 13 Occ=0.000000D+00 E= 8.088302D-01 MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -576,7 +589,7 @@ end 4 -0.391194 1 O py 18 0.391878 2 O py 8 0.285652 1 O py 22 -0.285771 2 O py 20 -0.256744 2 O s 6 -0.252402 1 O s - + Vector 14 Occ=0.000000D+00 E= 8.228117D-01 MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -586,7 +599,7 @@ end 29 0.623005 3 H s 34 -0.618393 4 H s 9 -0.593071 1 O pz 23 -0.576095 2 O pz 5 0.286721 1 O pz 17 -0.267587 2 O px - + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -596,7 +609,7 @@ end 4 -0.421092 1 O py 18 -0.421169 2 O py 19 -0.384640 2 O pz 5 -0.368513 1 O pz 29 0.265918 3 H s 34 -0.265330 4 H s - + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -604,7 +617,9 @@ end 17 0.647065 2 O px 21 -0.649593 2 O px 7 -0.642049 1 O px 3 0.637710 1 O px 2 0.153915 1 O s 16 0.153009 2 O s - + 18 0.146901 2 O py 4 -0.145954 1 O py + 5 0.124840 1 O pz 35 -0.113987 4 H s + Vector 17 Occ=0.000000D+00 E= 1.004325D+00 MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -614,7 +629,7 @@ end 19 -0.468585 2 O pz 5 0.458096 1 O pz 18 0.313220 2 O py 4 -0.311622 1 O py 7 0.254111 1 O px 6 -0.244429 1 O s - + Vector 18 Occ=0.000000D+00 E= 1.021780D+00 MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -624,7 +639,7 @@ end 21 -0.550626 2 O px 7 0.478365 1 O px 8 -0.416017 1 O py 22 -0.412287 2 O py 17 0.375867 2 O px 4 0.355335 1 O py - + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -634,23 +649,215 @@ end 8 0.653554 1 O py 22 0.646987 2 O py 35 -0.627857 4 H s 30 0.622934 3 H s 3 -0.439539 1 O px 17 0.418257 2 O px - - + + Vector 20 Occ=0.000000D+00 E= 1.084013D+00 + MO Center= -1.1D-02, -2.5D-03, 1.5D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.629233 2 O py 8 0.621292 1 O py + 6 0.586410 1 O s 20 0.585633 2 O s + 2 -0.444312 1 O s 16 -0.443916 2 O s + 9 0.431859 1 O pz 23 -0.424456 2 O pz + 19 0.395563 2 O pz 5 -0.393030 1 O pz + + Vector 21 Occ=0.000000D+00 E= 1.369472D+00 + MO Center= -1.4D-01, 1.0D-04, -6.7D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.347213 1 O s 20 1.348738 2 O s + 2 -0.944036 1 O s 16 -0.945145 2 O s + 8 -0.627068 1 O py 22 0.626634 2 O py + 30 -0.606565 3 H s 35 -0.606470 4 H s + 7 -0.296066 1 O px 21 -0.291992 2 O px + + Vector 22 Occ=0.000000D+00 E= 1.455554D+00 + MO Center= -8.4D-02, -1.7D-04, -3.7D-03, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.677727 1 O s 20 -0.677957 2 O s + 11 0.497466 1 O d -1 25 -0.491276 2 O d -1 + 2 -0.399134 1 O s 16 0.399281 2 O s + 9 -0.251849 1 O pz 23 -0.248893 2 O pz + 33 -0.212806 3 H pz 38 -0.204366 4 H pz + + Vector 23 Occ=0.000000D+00 E= 1.523235D+00 + MO Center= -7.4D-02, 1.8D-04, -2.8D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.424372 2 O d 1 13 -0.384877 1 O d 1 + 14 -0.360621 1 O d 2 6 -0.346947 1 O s + 20 -0.330129 2 O s 28 -0.324915 2 O d 2 + 2 0.264708 1 O s 16 0.256307 2 O s + 8 0.181870 1 O py 22 -0.180558 2 O py + + Vector 24 Occ=0.000000D+00 E= 1.553922D+00 + MO Center= 1.2D-02, -3.1D-04, 8.6D-04, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.859514 1 O s 20 -1.860606 2 O s + 2 -0.912122 1 O s 16 0.913016 2 O s + 9 -0.886248 1 O pz 23 -0.874134 2 O pz + 24 -0.334339 2 O d -2 10 -0.324593 1 O d -2 + 29 -0.212608 3 H s 34 0.212961 4 H s + + Vector 25 Occ=0.000000D+00 E= 1.634241D+00 + MO Center= -1.3D-02, -9.6D-05, -8.4D-04, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.399445 2 O s 6 0.395850 1 O s + 28 -0.392756 2 O d 2 13 0.380372 1 O d 1 + 14 -0.360674 1 O d 2 27 -0.351932 2 O d 1 + 16 -0.285963 2 O s 2 -0.284208 1 O s + 21 -0.242086 2 O px 7 -0.237272 1 O px + + Vector 26 Occ=0.000000D+00 E= 1.703302D+00 + MO Center= -1.0D-01, 1.2D-04, -5.4D-03, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548608 1 O s 20 -0.548226 2 O s + 14 0.480374 1 O d 2 28 -0.480764 2 O d 2 + 31 -0.273788 3 H px 36 0.269536 4 H px + 2 -0.260349 1 O s 16 0.260084 2 O s + 23 -0.219142 2 O pz 9 -0.212866 1 O pz + + Vector 27 Occ=0.000000D+00 E= 1.979650D+00 + MO Center= 3.1D-02, -3.2D-05, 1.4D-03, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.562428 2 O d 0 12 0.555578 1 O d 0 + 5 0.337844 1 O pz 19 -0.339199 2 O pz + 2 -0.317951 1 O s 16 -0.318042 2 O s + 24 -0.224799 2 O d -2 10 0.222213 1 O d -2 + 9 -0.201007 1 O pz 23 0.200639 2 O pz + + Vector 28 Occ=0.000000D+00 E= 2.122012D+00 + MO Center= -1.8D-01, 9.4D-04, -7.9D-03, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.533848 2 O d -1 11 0.524965 1 O d -1 + 33 -0.393488 3 H pz 38 0.389408 4 H pz + 8 -0.275845 1 O py 22 0.276621 2 O py + 27 -0.206952 2 O d 1 13 0.205021 1 O d 1 + 23 -0.191723 2 O pz 9 0.190407 1 O pz + + Vector 29 Occ=0.000000D+00 E= 2.221053D+00 + MO Center= -9.6D-02, -5.1D-04, -4.2D-03, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.580895 2 O d 1 13 0.575715 1 O d 1 + 33 0.392134 3 H pz 38 0.385785 4 H pz + 7 0.302776 1 O px 21 -0.281206 2 O px + 11 0.264136 1 O d -1 23 -0.262894 2 O pz + 25 -0.259091 2 O d -1 9 -0.237411 1 O pz + + Vector 30 Occ=0.000000D+00 E= 2.405994D+00 + MO Center= -2.4D-01, 4.8D-03, -2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.975750 1 O s 20 -0.979132 2 O s + 34 0.655864 4 H s 29 -0.648172 3 H s + 2 -0.550376 1 O s 16 0.553012 2 O s + 10 0.478071 1 O d -2 24 0.464999 2 O d -2 + 21 0.354572 2 O px 7 -0.326691 1 O px + + Vector 31 Occ=0.000000D+00 E= 2.437395D+00 + MO Center= -2.3D-01, -5.0D-03, -2.9D-04, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.579401 3 H s 34 0.570383 4 H s + 10 -0.507815 1 O d -2 24 0.501629 2 O d -2 + 8 0.471360 1 O py 22 -0.467361 2 O py + 32 -0.299416 3 H py 37 0.297252 4 H py + 6 -0.261558 1 O s 20 -0.247953 2 O s + + Vector 32 Occ=0.000000D+00 E= 2.666152D+00 + MO Center= -3.4D-01, 1.0D-03, -1.7D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.642666 4 H px 31 0.639287 3 H px + 14 0.482894 1 O d 2 28 0.477866 2 O d 2 + 32 -0.355515 3 H py 37 0.356127 4 H py + 24 -0.232215 2 O d -2 10 0.228194 1 O d -2 + 21 -0.153813 2 O px 7 -0.152293 1 O px + + Vector 33 Occ=0.000000D+00 E= 2.721960D+00 + MO Center= -2.8D-01, -5.0D-04, -1.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.530321 1 O d 2 28 -0.505934 2 O d 2 + 32 -0.500166 3 H py 37 -0.499957 4 H py + 31 0.429324 3 H px 36 -0.405742 4 H px + 27 0.278304 2 O d 1 38 -0.272286 4 H pz + 13 0.251868 1 O d 1 33 -0.235341 3 H pz + + Vector 34 Occ=0.000000D+00 E= 2.761289D+00 + MO Center= -2.4D-01, -8.9D-04, -9.2D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.565513 1 O d 1 33 -0.527823 3 H pz + 27 0.511903 2 O d 1 38 -0.493237 4 H pz + 36 0.399756 4 H px 31 -0.355477 3 H px + 21 -0.301672 2 O px 7 0.292496 1 O px + 26 -0.256092 2 O d 0 28 0.249495 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 2.912750D+00 + MO Center= -2.1D-01, 6.0D-04, -1.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.698477 1 O d -1 25 0.688871 2 O d -1 + 33 0.654259 3 H pz 38 -0.651719 4 H pz + 8 -0.262370 1 O py 22 0.262869 2 O py + 9 -0.233670 1 O pz 23 0.231607 2 O pz + 13 -0.177825 1 O d 1 27 0.174186 2 O d 1 + + Vector 36 Occ=0.000000D+00 E= 3.027909D+00 + MO Center= -2.8D-02, -2.3D-04, -8.4D-04, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.690400 1 O s 20 -2.689340 2 O s + 9 -1.722301 1 O pz 23 -1.703606 2 O pz + 12 0.962306 1 O d 0 26 -0.944855 2 O d 0 + 2 -0.785719 1 O s 16 0.785201 2 O s + 29 -0.399367 3 H s 34 0.398297 4 H s + + Vector 37 Occ=0.000000D+00 E= 3.446045D+00 + MO Center= -2.8D-01, 1.2D-03, -1.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -1.045021 3 H s 34 -1.047421 4 H s + 6 1.029914 1 O s 20 1.032350 2 O s + 32 -0.848889 3 H py 37 0.850764 4 H py + 10 0.694799 1 O d -2 24 -0.687155 2 O d -2 + 8 -0.670051 1 O py 22 0.671591 2 O py + + Vector 38 Occ=0.000000D+00 E= 3.528608D+00 + MO Center= -2.5D-01, -1.1D-03, -9.1D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.000480 3 H s 34 -0.997506 4 H s + 32 0.806521 3 H py 37 0.804294 4 H py + 12 0.669754 1 O d 0 26 -0.658692 2 O d 0 + 10 -0.637507 1 O d -2 24 -0.618676 2 O d -2 + 31 0.605600 3 H px 8 0.600604 1 O py + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.927392D+01 MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.944656 1 O s 15 0.312573 2 O s - + 1 0.944655 1 O s 15 0.312574 2 O s + 2 0.026453 1 O s + Vector 2 Occ=1.000000D+00 E=-1.927391D+01 MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.944709 2 O s 1 -0.312734 1 O s - + 15 0.944708 2 O s 1 -0.312736 1 O s + 16 0.026881 2 O s + Vector 3 Occ=1.000000D+00 E=-1.174843D+00 MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -658,7 +865,9 @@ end 2 0.333505 1 O s 16 0.333443 2 O s 6 0.291298 1 O s 20 0.291259 2 O s 1 -0.150357 1 O s 15 -0.150331 2 O s - + 29 0.095284 3 H s 34 0.095211 4 H s + 5 -0.088242 1 O pz 19 0.084943 2 O pz + Vector 4 Occ=1.000000D+00 E=-9.708991D-01 MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -666,7 +875,9 @@ end 6 0.352191 1 O s 20 -0.352283 2 O s 2 0.350209 1 O s 16 -0.350288 2 O s 1 -0.152126 1 O s 15 0.152162 2 O s - + 29 0.138491 3 H s 34 -0.138517 4 H s + 4 -0.087906 1 O py 18 -0.087913 2 O py + Vector 5 Occ=1.000000D+00 E=-5.807833D-01 MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -675,8 +886,8 @@ end 3 -0.246416 1 O px 17 -0.220682 2 O px 29 0.178800 3 H s 34 0.178852 4 H s 4 -0.173294 1 O py 18 0.173246 2 O py - 23 -0.159744 2 O pz - + 23 -0.159744 2 O pz 9 0.148445 1 O pz + Vector 6 Occ=1.000000D+00 E=-5.485597D-01 MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -685,7 +896,8 @@ end 6 0.223091 1 O s 20 -0.222750 2 O s 8 0.212297 1 O py 22 0.212255 2 O py 29 -0.153100 3 H s 34 0.152974 4 H s - + 2 0.138490 1 O s 16 -0.138284 2 O s + Vector 7 Occ=1.000000D+00 E=-4.764127D-01 MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -695,8 +907,8 @@ end 9 0.209483 1 O pz 21 0.210326 2 O px 7 0.192527 1 O px 23 -0.191687 2 O pz 6 0.172839 1 O s 20 0.172995 2 O s - - Vector 8 Occ=1.000000D+00 E=-3.797477D-01 + + Vector 8 Occ=1.000000D+00 E=-3.797478D-01 MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -704,7 +916,8 @@ end 8 0.277287 1 O py 22 -0.277354 2 O py 3 -0.203864 1 O px 17 -0.192475 2 O px 7 -0.157555 1 O px 21 -0.150161 2 O px - + 19 -0.137806 2 O pz 6 0.133767 1 O s + Vector 9 Occ=1.000000D+00 E=-3.480711D-01 MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -712,8 +925,10 @@ end 3 0.457777 1 O px 17 -0.459090 2 O px 21 -0.326591 2 O px 7 0.324913 1 O px 4 -0.152258 1 O py 18 -0.152210 2 O py - - Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + 8 -0.128222 1 O py 22 -0.128205 2 O py + 6 0.081176 1 O s 20 -0.081264 2 O s + + Vector 10 Occ=0.000000D+00 E= 6.612856D-02 MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -722,7 +937,7 @@ end 5 0.474314 1 O pz 19 0.470503 2 O pz 30 0.380727 3 H s 35 -0.381868 4 H s 2 -0.166997 1 O s 16 0.167142 2 O s - + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -732,7 +947,7 @@ end 8 0.314808 1 O py 22 -0.314609 2 O py 7 0.229553 1 O px 21 0.223200 2 O px 4 0.173994 1 O py 18 -0.173921 2 O py - + Vector 12 Occ=0.000000D+00 E= 1.676837D-01 MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -742,7 +957,7 @@ end 8 0.333071 1 O py 22 0.332991 2 O py 23 -0.324124 2 O pz 9 -0.303710 1 O pz 19 -0.247205 2 O pz 7 0.241240 1 O px - + Vector 13 Occ=0.000000D+00 E= 8.088302D-01 MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -752,7 +967,7 @@ end 4 -0.391194 1 O py 18 0.391878 2 O py 8 0.285652 1 O py 22 -0.285771 2 O py 20 -0.256744 2 O s 6 -0.252402 1 O s - + Vector 14 Occ=0.000000D+00 E= 8.228117D-01 MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -762,7 +977,7 @@ end 29 0.623005 3 H s 34 -0.618393 4 H s 9 -0.593071 1 O pz 23 -0.576095 2 O pz 5 0.286721 1 O pz 17 -0.267587 2 O px - + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -772,7 +987,7 @@ end 4 -0.421092 1 O py 18 -0.421169 2 O py 19 -0.384640 2 O pz 5 -0.368513 1 O pz 29 0.265918 3 H s 34 -0.265330 4 H s - + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -780,7 +995,9 @@ end 17 0.647065 2 O px 21 -0.649593 2 O px 7 -0.642049 1 O px 3 0.637710 1 O px 2 0.153915 1 O s 16 0.153009 2 O s - + 18 0.146901 2 O py 4 -0.145954 1 O py + 5 0.124840 1 O pz 35 -0.113987 4 H s + Vector 17 Occ=0.000000D+00 E= 1.004325D+00 MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -790,7 +1007,7 @@ end 19 -0.468585 2 O pz 5 0.458096 1 O pz 18 0.313220 2 O py 4 -0.311622 1 O py 7 0.254111 1 O px 6 -0.244429 1 O s - + Vector 18 Occ=0.000000D+00 E= 1.021780D+00 MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -800,7 +1017,7 @@ end 21 -0.550626 2 O px 7 0.478365 1 O px 8 -0.416017 1 O py 22 -0.412287 2 O py 17 0.375867 2 O px 4 0.355335 1 O py - + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -810,7 +1027,197 @@ end 8 0.653554 1 O py 22 0.646987 2 O py 35 -0.627857 4 H s 30 0.622934 3 H s 3 -0.439539 1 O px 17 0.418257 2 O px - + + Vector 20 Occ=0.000000D+00 E= 1.084013D+00 + MO Center= -1.1D-02, -2.5D-03, 1.5D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.629233 2 O py 8 0.621292 1 O py + 6 0.586410 1 O s 20 0.585633 2 O s + 2 -0.444312 1 O s 16 -0.443916 2 O s + 9 0.431859 1 O pz 23 -0.424456 2 O pz + 19 0.395563 2 O pz 5 -0.393030 1 O pz + + Vector 21 Occ=0.000000D+00 E= 1.369472D+00 + MO Center= -1.4D-01, 1.0D-04, -6.7D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.347213 1 O s 20 1.348738 2 O s + 2 -0.944036 1 O s 16 -0.945145 2 O s + 8 -0.627068 1 O py 22 0.626634 2 O py + 30 -0.606565 3 H s 35 -0.606470 4 H s + 7 -0.296066 1 O px 21 -0.291992 2 O px + + Vector 22 Occ=0.000000D+00 E= 1.455554D+00 + MO Center= -8.4D-02, -1.7D-04, -3.7D-03, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.677727 1 O s 20 -0.677957 2 O s + 11 0.497466 1 O d -1 25 -0.491276 2 O d -1 + 2 -0.399134 1 O s 16 0.399281 2 O s + 9 -0.251849 1 O pz 23 -0.248893 2 O pz + 33 -0.212806 3 H pz 38 -0.204366 4 H pz + + Vector 23 Occ=0.000000D+00 E= 1.523235D+00 + MO Center= -7.4D-02, 1.8D-04, -2.8D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.424372 2 O d 1 13 -0.384877 1 O d 1 + 14 -0.360621 1 O d 2 6 -0.346947 1 O s + 20 -0.330129 2 O s 28 -0.324915 2 O d 2 + 2 0.264708 1 O s 16 0.256307 2 O s + 8 0.181870 1 O py 22 -0.180558 2 O py + + Vector 24 Occ=0.000000D+00 E= 1.553922D+00 + MO Center= 1.2D-02, -3.1D-04, 8.6D-04, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.859514 1 O s 20 -1.860606 2 O s + 2 -0.912122 1 O s 16 0.913016 2 O s + 9 -0.886248 1 O pz 23 -0.874134 2 O pz + 24 -0.334339 2 O d -2 10 -0.324593 1 O d -2 + 29 -0.212608 3 H s 34 0.212961 4 H s + + Vector 25 Occ=0.000000D+00 E= 1.634241D+00 + MO Center= -1.3D-02, -9.6D-05, -8.4D-04, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.399445 2 O s 6 0.395850 1 O s + 28 -0.392756 2 O d 2 13 0.380372 1 O d 1 + 14 -0.360674 1 O d 2 27 -0.351932 2 O d 1 + 16 -0.285963 2 O s 2 -0.284208 1 O s + 21 -0.242086 2 O px 7 -0.237272 1 O px + + Vector 26 Occ=0.000000D+00 E= 1.703302D+00 + MO Center= -1.0D-01, 1.2D-04, -5.4D-03, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548608 1 O s 20 -0.548226 2 O s + 14 0.480374 1 O d 2 28 -0.480764 2 O d 2 + 31 -0.273788 3 H px 36 0.269536 4 H px + 2 -0.260349 1 O s 16 0.260084 2 O s + 23 -0.219142 2 O pz 9 -0.212866 1 O pz + + Vector 27 Occ=0.000000D+00 E= 1.979650D+00 + MO Center= 3.1D-02, -3.2D-05, 1.4D-03, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.562428 2 O d 0 12 0.555578 1 O d 0 + 5 0.337844 1 O pz 19 -0.339199 2 O pz + 2 -0.317951 1 O s 16 -0.318042 2 O s + 24 -0.224799 2 O d -2 10 0.222213 1 O d -2 + 9 -0.201007 1 O pz 23 0.200639 2 O pz + + Vector 28 Occ=0.000000D+00 E= 2.122012D+00 + MO Center= -1.8D-01, 9.4D-04, -7.9D-03, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.533848 2 O d -1 11 0.524965 1 O d -1 + 33 -0.393488 3 H pz 38 0.389408 4 H pz + 8 -0.275845 1 O py 22 0.276621 2 O py + 27 -0.206952 2 O d 1 13 0.205021 1 O d 1 + 23 -0.191723 2 O pz 9 0.190407 1 O pz + + Vector 29 Occ=0.000000D+00 E= 2.221053D+00 + MO Center= -9.6D-02, -5.1D-04, -4.2D-03, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.580895 2 O d 1 13 0.575715 1 O d 1 + 33 0.392134 3 H pz 38 0.385785 4 H pz + 7 0.302776 1 O px 21 -0.281206 2 O px + 11 0.264136 1 O d -1 23 -0.262894 2 O pz + 25 -0.259091 2 O d -1 9 -0.237411 1 O pz + + Vector 30 Occ=0.000000D+00 E= 2.405994D+00 + MO Center= -2.4D-01, 4.8D-03, -2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.975750 1 O s 20 -0.979132 2 O s + 34 0.655864 4 H s 29 -0.648172 3 H s + 2 -0.550376 1 O s 16 0.553012 2 O s + 10 0.478071 1 O d -2 24 0.464999 2 O d -2 + 21 0.354572 2 O px 7 -0.326691 1 O px + + Vector 31 Occ=0.000000D+00 E= 2.437395D+00 + MO Center= -2.3D-01, -5.0D-03, -2.9D-04, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.579401 3 H s 34 0.570383 4 H s + 10 -0.507815 1 O d -2 24 0.501629 2 O d -2 + 8 0.471360 1 O py 22 -0.467361 2 O py + 32 -0.299416 3 H py 37 0.297252 4 H py + 6 -0.261558 1 O s 20 -0.247953 2 O s + + Vector 32 Occ=0.000000D+00 E= 2.666152D+00 + MO Center= -3.4D-01, 1.0D-03, -1.7D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.642666 4 H px 31 0.639287 3 H px + 14 0.482894 1 O d 2 28 0.477866 2 O d 2 + 32 -0.355515 3 H py 37 0.356127 4 H py + 24 -0.232215 2 O d -2 10 0.228194 1 O d -2 + 21 -0.153813 2 O px 7 -0.152293 1 O px + + Vector 33 Occ=0.000000D+00 E= 2.721960D+00 + MO Center= -2.8D-01, -5.0D-04, -1.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.530321 1 O d 2 28 -0.505934 2 O d 2 + 32 -0.500166 3 H py 37 -0.499957 4 H py + 31 0.429324 3 H px 36 -0.405742 4 H px + 27 0.278304 2 O d 1 38 -0.272286 4 H pz + 13 0.251868 1 O d 1 33 -0.235341 3 H pz + + Vector 34 Occ=0.000000D+00 E= 2.761289D+00 + MO Center= -2.4D-01, -8.9D-04, -9.2D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.565513 1 O d 1 33 -0.527823 3 H pz + 27 0.511903 2 O d 1 38 -0.493237 4 H pz + 36 0.399756 4 H px 31 -0.355477 3 H px + 21 -0.301672 2 O px 7 0.292496 1 O px + 26 -0.256092 2 O d 0 28 0.249495 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 2.912750D+00 + MO Center= -2.1D-01, 6.0D-04, -1.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.698477 1 O d -1 25 0.688871 2 O d -1 + 33 0.654259 3 H pz 38 -0.651719 4 H pz + 8 -0.262370 1 O py 22 0.262869 2 O py + 9 -0.233670 1 O pz 23 0.231607 2 O pz + 13 -0.177825 1 O d 1 27 0.174186 2 O d 1 + + Vector 36 Occ=0.000000D+00 E= 3.027909D+00 + MO Center= -2.8D-02, -2.3D-04, -8.4D-04, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.690400 1 O s 20 -2.689340 2 O s + 9 -1.722301 1 O pz 23 -1.703606 2 O pz + 12 0.962306 1 O d 0 26 -0.944855 2 O d 0 + 2 -0.785719 1 O s 16 0.785201 2 O s + 29 -0.399367 3 H s 34 0.398297 4 H s + + Vector 37 Occ=0.000000D+00 E= 3.446045D+00 + MO Center= -2.8D-01, 1.2D-03, -1.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -1.045021 3 H s 34 -1.047421 4 H s + 6 1.029914 1 O s 20 1.032350 2 O s + 32 -0.848889 3 H py 37 0.850764 4 H py + 10 0.694799 1 O d -2 24 -0.687155 2 O d -2 + 8 -0.670051 1 O py 22 0.671591 2 O py + + Vector 38 Occ=0.000000D+00 E= 3.528608D+00 + MO Center= -2.5D-01, -1.1D-03, -9.1D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.000480 3 H s 34 -0.997506 4 H s + 32 0.806521 3 H py 37 0.804294 4 H py + 12 0.669754 1 O d 0 26 -0.658692 2 O d 0 + 10 -0.637507 1 O d -2 24 -0.618676 2 O d -2 + 31 0.605600 3 H px 8 0.600604 1 O py + alpha - beta orbital overlaps ----------------------------- @@ -838,8 +1245,8 @@ end -------------------------- Expectation value of S2: -------------------------- - = -0.0000 (Exact = 0.0000) - + = 0.0000 (Exact = 0.0000) + center of mass -------------- @@ -848,27 +1255,27 @@ end moments of inertia (a.u.) ------------------ 73.856228234860 -0.227776154541 2.976742618496 - -0.227776154541 71.552259934038 5.134989028825 + -0.227776154541 71.552259934039 5.134989028825 2.976742618496 5.134989028825 6.784749349832 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 -0.790758 0.096083 0.096083 -0.982925 1 0 1 0 0.000019 0.000010 0.000010 0.000000 1 0 0 1 -0.035488 0.004453 0.004453 -0.044394 - + 2 2 0 0 -8.290826 -5.195535 -5.195535 2.100244 2 1 1 0 0.095521 -0.065243 -0.065243 0.226008 2 1 0 1 -0.003663 0.783919 0.783919 -1.571502 2 0 2 0 -7.003007 -5.756041 -5.756041 4.509075 2 0 1 1 -2.150424 1.472348 1.472348 -5.095120 2 0 0 2 -8.193099 -22.858633 -22.858633 37.524167 - + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -909,58 +1316,63 @@ end Adding quadrupole terms to OptRot to create an origin in dependent tensor. Using El. Dipole Length Gauge - + Setting up CPKS with frequency omega = 0.07731800 a.u. int_init: cando_txs set to always be F - + NWChem Dynamic CPHF Module -------------------------- - - + + int_init: cando_txs set to always be F scftype = UHF nalpha = 9 nbeta = 9 variables = 1044 num. vecs = 3 - tolerance = 1.0D-08 + tolerance = 1.0D-07 max. iter = 50 - SCF residual: 5.427700426699256E-007 + SCF residual: 5.1341997127540826E-007 Iterative solution of linear equations No. of variables 1044 No. of equations 3 Maximum subspace 30 - Convergence 1.0D-08 - Start time 4.4 + Convergence 1.0D-07 + Start time 6.6 + ga_lkain filestub:cphf_sol + ga_lkain filesoln:./h2o2.cphf_sol iter nsub residual time ---- ------ -------- --------- - 1 3 3.04D+00 6.2 - 2 6 1.59D+00 7.9 - 3 9 1.37D-01 9.7 - 4 12 3.05D-02 11.4 - 5 15 6.66D-03 13.2 - 6 18 1.80D-03 14.9 - 7 21 7.42D-04 16.7 - 8 24 1.48D-04 18.5 - 9 27 3.16D-05 20.3 - 10 30 5.67D-06 22.0 - 11 30 1.05D-06 23.8 - 12 30 1.66D-07 25.5 - 13 30 4.16D-08 27.2 - 14 30 1.98D-08 29.0 - 15 30 1.23D-08 30.7 - 16 30 9.55D-09 32.5 + 1 3 3.04D+00 7.9 + 2 6 1.59D+00 9.3 + 3 9 1.37D-01 10.6 + 4 12 3.05D-02 12.1 + 5 15 6.66D-03 13.5 + 6 18 1.80D-03 15.1 + 7 21 7.42D-04 16.5 + 8 24 1.48D-04 17.8 + 9 27 3.16D-05 19.2 + 10 30 5.67D-06 20.6 + 11 30 1.04D-06 21.9 + 12 30 1.65D-07 23.2 + 13 30 4.32D-08 24.6 int_init: cando_txs set to always be F Calculating some arrays needed for GIAO optical rotation int_init: cando_txs set to always be F + 0 giaofock schwarz done = 98.93% + 0 giaofock schwarz done = 98.93% + 0 giaofock schwarz done = 98.93% + 0 giaofock schwarz done = 98.95% + 0 giaofock schwarz done = 98.93% + 0 giaofock schwarz done = 98.93% dip-quad polarizability Re: 1 2 3 4 5 6 @@ -1000,13 +1412,13 @@ Iterative solution of linear equations Wavelength = 589.2981324 / nm X Y Z ----------------------------------------------- - X 6.7465484 0.1059633 -0.3670487 - Y 0.1059633 9.2969070 -2.3980504 - Z -0.3670488 -2.3980504 15.0507128 + X 6.7465484 0.1059633 -0.3670488 + Y 0.1059633 9.2969070 -2.3980503 + Z -0.3670488 -2.3980503 15.0507128 ----------------------------------------------- - Eigenvalues = 6.7303562 8.4288948 15.9349172 + Eigenvalues = 6.7303562 8.4288948 15.9349171 Isotropic = 10.3647227 - Anisotropic = 6.9269846 + Anisotropic = 8.4837888 ----------------------------------------------- Magnetic Dipole Response Matrix (nonzero elements): @@ -1019,7 +1431,7 @@ Iterative solution of linear equations 3 0.0021 0.1194 0.0279 ------------------------------------------ - average: -0.00730 + I 0.00000 + average: -0.00730 + I -0.00000 OR Beta: 0.09441 + I 0.00000 @@ -1041,7 +1453,7 @@ Iterative solution of linear equations 1 -0.0480 0.0027 -0.0011 2 0.0027 0.0510 -0.0597 3 -0.0011 -0.0597 -0.0249 - + Principal components and PAS (Real part) 0.08387 -0.05772 @@ -1055,13 +1467,13 @@ Iterative solution of linear equations 3 -0.4812 0.8756 0.0425 Exiting AOResponse driver routine - Task times cpu: 34.4s wall: 34.5s - - + Task times cpu: 27.6s wall: 29.7s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- array 0 => double precision density matrix(38,38), handle: -980 @@ -1075,32 +1487,38 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 4148 4144 6.35e+05 5.16e+04 3.28e+05 3887 0 1951 -number of processes/call 1.07e+00 1.87e+00 1.10e+00 0.00e+00 0.00e+00 -bytes total: 5.39e+08 5.08e+07 3.02e+08 1.52e+02 0.00e+00 1.56e+04 -bytes remote: 1.59e+07 8.65e+06 5.18e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1693128 bytes - +calls: 3410 3406 4.50e+05 4.24e+04 2.66e+05 3347 0 868 +number of processes/call -1.29e+13 5.03e+13 -2.17e+13 0.00e+00 0.00e+00 +bytes total: 2.07e+08 3.74e+07 2.03e+08 1.52e+02 0.00e+00 6.94e+03 +bytes remote: 5.72e+07 7.01e+06 1.17e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1462080 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 70, address 0xfb58b28: + type of elements: double precision + number of elements: 6291456 + address of client space: 0xfb58b80 + index for client space: 10169999 + total number of bytes: 50331744 +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 21 51 - current total bytes 0 0 - maximum total bytes 2855968 22512440 - maximum total K-bytes 2856 22513 - maximum total M-bytes 3 23 - - + current number of blocks 1 0 + maximum number of blocks 22 53 + current total bytes 50331744 0 + maximum total bytes 53187760 22512424 + maximum total K-bytes 53188 22513 + maximum total M-bytes 54 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 @@ -1108,26 +1526,49 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + 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, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. 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. + 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. - Total times cpu: 34.4s wall: 34.5s + Total times cpu: 27.6s wall: 29.7s +[1] Received an Error in Communication: (4) 1:pnga_copy_patch:pnga_copy_patch:pnga_copy_patch:pnga_copy_patch:0 != GA_stack_size: +[0] Received an Error in Communication: (4) 0:pnga_copy_patch:pnga_copy_patch:pnga_copy_patch:pnga_copy_patch:0 != GA_stack_size: +-------------------------------------------------------------------------- +MPI_ABORT was invoked on rank -2 in communicator MPI_COMM_NULL +with errorcode 4. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- +------------------------------------------------------- +Primary job terminated normally, but 1 process returned +a non-zero exit code.. Per user-direction, the job has been aborted. +------------------------------------------------------- +-------------------------------------------------------------------------- +mpirun detected that one or more processes exited with non-zero status, thus causing +the job to be terminated. The first process to do so was: + + Process name: [[44879,1],1] + Exit code: 4 +-------------------------------------------------------------------------- +[lagrange:29082] 1 more process has sent help message help-mpi-api.txt / mpi-abort +[lagrange:29082] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages diff --git a/QA/tests/h2o2-response/h2o2-response.out b/QA/tests/h2o2-response/h2o2-response.out index 03a30ce000..f81103268a 100644 --- a/QA/tests/h2o2-response/h2o2-response.out +++ b/QA/tests/h2o2-response/h2o2-response.out @@ -1,5 +1,6 @@ - argument 1 = h2o2-response.nw - + argument 1 = /home/edo/park/nwchem.last/QA/tests/h2o2-response/h2o2-response.nw + NWChem w/ OpenMP: maximum threads = 4 + ============================== echo of input deck ============================== @@ -7,7 +8,7 @@ echo title "h2o2" -memory 128 mb +#memory 128 mb #memory global 73 mb stack 20 mb heap 5 mb start h2o2 @@ -91,26 +92,26 @@ task tddft energy - - - Northwest Computational Chemistry Package (NWChem) 6.6 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2015 + + Copyright (c) 1994-2018 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 -------------- @@ -126,16 +127,17 @@ task tddft energy Job information --------------- - hostname = ja10clone3 - program = /home/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem - date = Sun Aug 20 15:36:17 2017 + hostname = lagrange + program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem + date = Mon Mar 18 16:43:37 2019 - compiled = Sun_Aug_20_15:16:07_2017 - source = /home/jochena/nwchem/nwchem-svn + compiled = Mon_Mar_18_16:43:08_2019 + source = /home/edo/park/nwchem.last nwchem branch = Development - nwchem revision = 28284 - ga revision = 10752 - input = h2o2-response.nw + nwchem revision = nwchem_on_git-750-g29617e4 + ga revision = 5.7.0 + use scalapack = F + input = /home/edo/park/nwchem.last/QA/tests/h2o2-response/h2o2-response.nw prefix = h2o2. data base = ./h2o2.db status = startup @@ -147,56 +149,58 @@ task tddft energy Memory information ------------------ - heap = 4194304 doubles = 32.0 Mbytes - stack = 4194301 doubles = 32.0 Mbytes - global = 8388608 doubles = 64.0 Mbytes (distinct from heap & stack) - total = 16777213 doubles = 128.0 Mbytes + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + h2o2 ---- Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 1.41178038 2 O 8.0000 0.12488360 0.00000000 -1.40614001 3 H 1.0000 -1.06625676 -1.50151179 1.65190485 4 H 1.0000 -0.91573670 1.50151179 -1.74142163 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 35.9572722911 @@ -205,14 +209,14 @@ task tddft energy X Y Z ---------------- ---------------- ---------------- -0.9829246600 0.0000000000 -0.0443938200 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.49264 @@ -221,8 +225,8 @@ task tddft energy 4 Bend 1 2 4 98.94762 5 Bend 2 1 3 98.89289 6 Torsion 3 1 2 4 109.83925 - - + + XYZ format geometry ------------------- 4 @@ -231,7 +235,7 @@ task tddft energy O 0.06608556 0.00000000 -0.74409730 H -0.56423882 -0.79456588 0.87415046 H -0.48458703 0.79456588 -0.92152071 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -245,9 +249,10 @@ task tddft energy - library name resolved from: environment - library file name is: - + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library Summary of "ao basis" -> "" (spherical) @@ -259,18 +264,18 @@ task tddft energy NWChem Property Module ---------------------- - - + + h2o2 - - + + NWChem DFT Module ----------------- - - + + h2o2 - - + + Basis "ao basis" -> "ao basis" (spherical) ----- O (Oxygen) @@ -283,21 +288,21 @@ task tddft energy 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -305,11 +310,11 @@ task tddft energy 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + 3 P 1.10000000E+00 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -336,7 +341,7 @@ task tddft energy convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -355,21 +360,21 @@ task tddft energy Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-Becke88 Exchange Functional 1.000 VWN V Correlation Functional 0.190 local Lee-Yang-Parr Correlation Functional 0.810 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -382,7 +387,7 @@ task tddft energy Grid pruning is: on Number of quadrature shells: 260 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -397,7 +402,7 @@ task tddft energy dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -406,12 +411,12 @@ task tddft energy XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-11 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -150.50516954 - + Non-variational initial energy ------------------------------ @@ -420,63 +425,64 @@ task tddft energy 2-e energy = 91.912208 HOMO = -0.358499 LUMO = -0.027517 - - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 Grid_pts file = ./h2o2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 29 Max. recs in file = 1992659 + Max. records in memory = 29 Max. recs in file = 506625431 - Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 3.84 3837328 - Stack Space remaining (MW): 4.19 4193940 + Heap Space remaining (MW): 6.46 6458750 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -151.4613551505 -1.87D+02 8.27D-03 2.64D-01 0.5 - d= 0,ls=0.0,diis 2 -151.4857252344 -2.44D-02 1.38D-03 1.45D-02 0.8 - d= 0,ls=0.0,diis 3 -151.4868935793 -1.17D-03 4.88D-04 1.48D-03 1.2 - d= 0,ls=0.0,diis 4 -151.4870258536 -1.32D-04 1.13D-04 7.16D-05 1.6 - d= 0,ls=0.0,diis 5 -151.4870322496 -6.40D-06 3.63D-05 2.82D-06 1.9 - d= 0,ls=0.0,diis 6 -151.4870326426 -3.93D-07 7.69D-06 9.96D-08 2.3 - d= 0,ls=0.0,diis 7 -151.4870326595 -1.69D-08 3.20D-06 2.10D-08 2.6 - d= 0,ls=0.0,diis 8 -151.4870326618 -2.35D-09 2.10D-06 1.06D-08 3.0 - d= 0,ls=0.0,diis 9 -151.4870326633 -1.47D-09 6.81D-07 1.57D-10 3.4 - d= 0,ls=0.0,diis 10 -151.4870326634 -7.73D-11 2.81D-07 9.28D-12 3.8 + d= 0,ls=0.0,diis 1 -151.4613551506 -1.87D+02 8.27D-03 2.64D-01 0.7 + d= 0,ls=0.0,diis 2 -151.4857252344 -2.44D-02 1.18D-03 1.45D-02 1.1 + d= 0,ls=0.0,diis 3 -151.4869934729 -1.27D-03 3.86D-04 3.38D-04 1.5 + d= 0,ls=0.0,diis 4 -151.4870253204 -3.18D-05 1.13D-04 7.82D-05 1.8 +mpirun: Forwarding signal 20 to job +mpirun: Forwarding signal 18 to job + d= 0,ls=0.0,diis 5 -151.4870323777 -7.06D-06 3.00D-05 1.78D-06 6.8 + d= 0,ls=0.0,diis 6 -151.4870326434 -2.66D-07 7.98D-06 9.09D-08 7.1 + d= 0,ls=0.0,diis 7 -151.4870326597 -1.64D-08 3.07D-06 2.14D-08 7.5 + d= 0,ls=0.0,diis 8 -151.4870326620 -2.33D-09 1.98D-06 9.23D-09 7.8 + d= 0,ls=0.0,diis 9 -151.4870326633 -1.30D-09 6.74D-07 1.52D-10 8.2 + d= 0,ls=0.0,diis 10 -151.4870326634 -7.41D-11 2.67D-07 8.19D-12 8.5 - Total DFT energy = -151.487032663385 - One electron energy = -279.844786102764 - Coulomb energy = 110.184914201983 - Exchange-Corr. energy = -17.784433053702 + Total DFT energy = -151.487032663416 + One electron energy = -279.844785474551 + Coulomb energy = 110.184913487322 + Exchange-Corr. energy = -17.784432967285 Nuclear repulsion energy = 35.957272291098 Numeric. integr. density = 17.999999692671 - Total iterative time = 3.7s + Total iterative time = 8.2s + - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.927392D+01 MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.944656 1 O s 15 0.312571 2 O s + 1 0.944656 1 O s 15 0.312573 2 O s 2 0.026453 1 O s - + Vector 2 Occ=2.000000D+00 E=-1.927391D+01 MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.944710 2 O s 1 -0.312732 1 O s + 15 0.944709 2 O s 1 -0.312734 1 O s 16 0.026881 2 O s - + Vector 3 Occ=2.000000D+00 E=-1.174843D+00 MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -486,7 +492,7 @@ task tddft energy 1 -0.150357 1 O s 15 -0.150331 2 O s 29 0.095284 3 H s 34 0.095211 4 H s 5 -0.088242 1 O pz 19 0.084943 2 O pz - + Vector 4 Occ=2.000000D+00 E=-9.708991D-01 MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -496,7 +502,7 @@ task tddft energy 1 -0.152126 1 O s 15 0.152162 2 O s 29 0.138491 3 H s 34 -0.138517 4 H s 4 -0.087906 1 O py 18 -0.087913 2 O py - + Vector 5 Occ=2.000000D+00 E=-5.807833D-01 MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -506,7 +512,7 @@ task tddft energy 29 0.178800 3 H s 34 0.178852 4 H s 4 -0.173294 1 O py 18 0.173246 2 O py 23 -0.159744 2 O pz 9 0.148445 1 O pz - + Vector 6 Occ=2.000000D+00 E=-5.485597D-01 MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -516,7 +522,7 @@ task tddft energy 8 0.212297 1 O py 22 0.212255 2 O py 29 -0.153100 3 H s 34 0.152974 4 H s 2 0.138490 1 O s 16 -0.138284 2 O s - + Vector 7 Occ=2.000000D+00 E=-4.764127D-01 MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -526,8 +532,8 @@ task tddft energy 9 0.209483 1 O pz 21 0.210326 2 O px 7 0.192527 1 O px 23 -0.191687 2 O pz 6 0.172839 1 O s 20 0.172995 2 O s - - Vector 8 Occ=2.000000D+00 E=-3.797477D-01 + + Vector 8 Occ=2.000000D+00 E=-3.797478D-01 MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -536,7 +542,7 @@ task tddft energy 3 -0.203864 1 O px 17 -0.192475 2 O px 7 -0.157555 1 O px 21 -0.150161 2 O px 19 -0.137806 2 O pz 6 0.133767 1 O s - + Vector 9 Occ=2.000000D+00 E=-3.480711D-01 MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -546,8 +552,8 @@ task tddft energy 4 -0.152258 1 O py 18 -0.152210 2 O py 8 -0.128222 1 O py 22 -0.128205 2 O py 6 0.081176 1 O s 20 -0.081264 2 O s - - Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + + Vector 10 Occ=0.000000D+00 E= 6.612856D-02 MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -556,7 +562,7 @@ task tddft energy 5 0.474314 1 O pz 19 0.470503 2 O pz 30 0.380727 3 H s 35 -0.381868 4 H s 2 -0.166997 1 O s 16 0.167142 2 O s - + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -566,7 +572,7 @@ task tddft energy 8 0.314808 1 O py 22 -0.314609 2 O py 7 0.229553 1 O px 21 0.223200 2 O px 4 0.173994 1 O py 18 -0.173921 2 O py - + Vector 12 Occ=0.000000D+00 E= 1.676837D-01 MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -576,7 +582,7 @@ task tddft energy 8 0.333071 1 O py 22 0.332991 2 O py 23 -0.324124 2 O pz 9 -0.303710 1 O pz 19 -0.247205 2 O pz 7 0.241240 1 O px - + Vector 13 Occ=0.000000D+00 E= 8.088302D-01 MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -586,7 +592,7 @@ task tddft energy 4 -0.391194 1 O py 18 0.391878 2 O py 8 0.285652 1 O py 22 -0.285771 2 O py 20 -0.256744 2 O s 6 -0.252402 1 O s - + Vector 14 Occ=0.000000D+00 E= 8.228117D-01 MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -596,7 +602,7 @@ task tddft energy 29 0.623005 3 H s 34 -0.618393 4 H s 9 -0.593071 1 O pz 23 -0.576095 2 O pz 5 0.286721 1 O pz 17 -0.267587 2 O px - + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -606,7 +612,7 @@ task tddft energy 4 -0.421092 1 O py 18 -0.421169 2 O py 19 -0.384640 2 O pz 5 -0.368513 1 O pz 29 0.265918 3 H s 34 -0.265330 4 H s - + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -616,7 +622,7 @@ task tddft energy 2 0.153915 1 O s 16 0.153009 2 O s 18 0.146901 2 O py 4 -0.145954 1 O py 5 0.124840 1 O pz 35 -0.113987 4 H s - + Vector 17 Occ=0.000000D+00 E= 1.004325D+00 MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -626,7 +632,7 @@ task tddft energy 19 -0.468585 2 O pz 5 0.458096 1 O pz 18 0.313220 2 O py 4 -0.311622 1 O py 7 0.254111 1 O px 6 -0.244429 1 O s - + Vector 18 Occ=0.000000D+00 E= 1.021780D+00 MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -636,7 +642,7 @@ task tddft energy 21 -0.550626 2 O px 7 0.478365 1 O px 8 -0.416017 1 O py 22 -0.412287 2 O py 17 0.375867 2 O px 4 0.355335 1 O py - + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -646,7 +652,7 @@ task tddft energy 8 0.653554 1 O py 22 0.646987 2 O py 35 -0.627857 4 H s 30 0.622934 3 H s 3 -0.439539 1 O px 17 0.418257 2 O px - + Vector 20 Occ=0.000000D+00 E= 1.084013D+00 MO Center= -1.1D-02, -2.5D-03, 1.5D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -656,7 +662,7 @@ task tddft energy 2 -0.444312 1 O s 16 -0.443916 2 O s 9 0.431859 1 O pz 23 -0.424456 2 O pz 19 0.395563 2 O pz 5 -0.393030 1 O pz - + Vector 21 Occ=0.000000D+00 E= 1.369472D+00 MO Center= -1.4D-01, 1.0D-04, -6.7D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -666,7 +672,7 @@ task tddft energy 8 -0.627068 1 O py 22 0.626634 2 O py 30 -0.606565 3 H s 35 -0.606470 4 H s 7 -0.296066 1 O px 21 -0.291992 2 O px - + Vector 22 Occ=0.000000D+00 E= 1.455554D+00 MO Center= -8.4D-02, -1.7D-04, -3.7D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -676,7 +682,7 @@ task tddft energy 2 -0.399134 1 O s 16 0.399281 2 O s 9 -0.251849 1 O pz 23 -0.248893 2 O pz 33 -0.212806 3 H pz 38 -0.204366 4 H pz - + Vector 23 Occ=0.000000D+00 E= 1.523235D+00 MO Center= -7.4D-02, 1.8D-04, -2.8D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -686,7 +692,7 @@ task tddft energy 20 -0.330129 2 O s 28 -0.324915 2 O d 2 2 0.264708 1 O s 16 0.256307 2 O s 8 0.181870 1 O py 22 -0.180558 2 O py - + Vector 24 Occ=0.000000D+00 E= 1.553922D+00 MO Center= 1.2D-02, -3.1D-04, 8.6D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -696,7 +702,7 @@ task tddft energy 9 -0.886248 1 O pz 23 -0.874134 2 O pz 24 -0.334339 2 O d -2 10 -0.324593 1 O d -2 29 -0.212608 3 H s 34 0.212961 4 H s - + Vector 25 Occ=0.000000D+00 E= 1.634241D+00 MO Center= -1.3D-02, -9.6D-05, -8.4D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -706,7 +712,7 @@ task tddft energy 14 -0.360674 1 O d 2 27 -0.351932 2 O d 1 16 -0.285963 2 O s 2 -0.284208 1 O s 21 -0.242086 2 O px 7 -0.237272 1 O px - + Vector 26 Occ=0.000000D+00 E= 1.703302D+00 MO Center= -1.0D-01, 1.2D-04, -5.4D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -716,7 +722,7 @@ task tddft energy 31 -0.273788 3 H px 36 0.269536 4 H px 2 -0.260349 1 O s 16 0.260084 2 O s 23 -0.219142 2 O pz 9 -0.212866 1 O pz - + Vector 27 Occ=0.000000D+00 E= 1.979650D+00 MO Center= 3.1D-02, -3.2D-05, 1.4D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -726,7 +732,7 @@ task tddft energy 2 -0.317951 1 O s 16 -0.318042 2 O s 24 -0.224799 2 O d -2 10 0.222213 1 O d -2 9 -0.201007 1 O pz 23 0.200639 2 O pz - + Vector 28 Occ=0.000000D+00 E= 2.122012D+00 MO Center= -1.8D-01, 9.4D-04, -7.9D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -736,7 +742,7 @@ task tddft energy 8 -0.275845 1 O py 22 0.276621 2 O py 27 -0.206952 2 O d 1 13 0.205021 1 O d 1 23 -0.191723 2 O pz 9 0.190407 1 O pz - + Vector 29 Occ=0.000000D+00 E= 2.221053D+00 MO Center= -9.6D-02, -5.1D-04, -4.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -746,7 +752,7 @@ task tddft energy 7 0.302776 1 O px 21 -0.281206 2 O px 11 0.264136 1 O d -1 23 -0.262894 2 O pz 25 -0.259091 2 O d -1 9 -0.237411 1 O pz - + Vector 30 Occ=0.000000D+00 E= 2.405994D+00 MO Center= -2.4D-01, 4.8D-03, -2.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -756,7 +762,7 @@ task tddft energy 2 -0.550376 1 O s 16 0.553012 2 O s 10 0.478071 1 O d -2 24 0.464999 2 O d -2 21 0.354572 2 O px 7 -0.326691 1 O px - + Vector 31 Occ=0.000000D+00 E= 2.437395D+00 MO Center= -2.3D-01, -5.0D-03, -2.9D-04, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -766,7 +772,7 @@ task tddft energy 8 0.471360 1 O py 22 -0.467361 2 O py 32 -0.299416 3 H py 37 0.297252 4 H py 6 -0.261558 1 O s 20 -0.247953 2 O s - + Vector 32 Occ=0.000000D+00 E= 2.666152D+00 MO Center= -3.4D-01, 1.0D-03, -1.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -776,7 +782,7 @@ task tddft energy 32 -0.355515 3 H py 37 0.356127 4 H py 24 -0.232215 2 O d -2 10 0.228194 1 O d -2 21 -0.153813 2 O px 7 -0.152293 1 O px - + Vector 33 Occ=0.000000D+00 E= 2.721960D+00 MO Center= -2.8D-01, -5.0D-04, -1.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -786,7 +792,7 @@ task tddft energy 31 0.429324 3 H px 36 -0.405742 4 H px 27 0.278304 2 O d 1 38 -0.272286 4 H pz 13 0.251868 1 O d 1 33 -0.235341 3 H pz - + Vector 34 Occ=0.000000D+00 E= 2.761289D+00 MO Center= -2.4D-01, -8.9D-04, -9.2D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -796,7 +802,7 @@ task tddft energy 36 0.399756 4 H px 31 -0.355477 3 H px 21 -0.301672 2 O px 7 0.292496 1 O px 26 -0.256092 2 O d 0 28 0.249495 2 O d 2 - + Vector 35 Occ=0.000000D+00 E= 2.912750D+00 MO Center= -2.1D-01, 6.0D-04, -1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -806,7 +812,7 @@ task tddft energy 8 -0.262370 1 O py 22 0.262869 2 O py 9 -0.233670 1 O pz 23 0.231607 2 O pz 13 -0.177825 1 O d 1 27 0.174186 2 O d 1 - + Vector 36 Occ=0.000000D+00 E= 3.027909D+00 MO Center= -2.8D-02, -2.3D-04, -8.4D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -816,7 +822,7 @@ task tddft energy 12 0.962306 1 O d 0 26 -0.944855 2 O d 0 2 -0.785719 1 O s 16 0.785201 2 O s 29 -0.399367 3 H s 34 0.398297 4 H s - + Vector 37 Occ=0.000000D+00 E= 3.446045D+00 MO Center= -2.8D-01, 1.2D-03, -1.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -826,7 +832,7 @@ task tddft energy 32 -0.848889 3 H py 37 0.850764 4 H py 10 0.694799 1 O d -2 24 -0.687155 2 O d -2 8 -0.670051 1 O py 22 0.671591 2 O py - + Vector 38 Occ=0.000000D+00 E= 3.528608D+00 MO Center= -2.5D-01, -1.1D-03, -9.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -836,7 +842,7 @@ task tddft energy 12 0.669754 1 O d 0 26 -0.658692 2 O d 0 10 -0.637507 1 O d -2 24 -0.618676 2 O d -2 31 0.605600 3 H px 8 0.600604 1 O py - + center of mass -------------- @@ -845,27 +851,27 @@ task tddft energy moments of inertia (a.u.) ------------------ 73.856228234860 -0.227776154541 2.976742618496 - -0.227776154541 71.552259934038 5.134989028825 + -0.227776154541 71.552259934039 5.134989028825 2.976742618496 5.134989028825 6.784749349832 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 -0.790758 0.096083 0.096083 -0.982925 1 0 1 0 0.000019 0.000010 0.000010 0.000000 1 0 0 1 -0.035488 0.004453 0.004453 -0.044394 - + 2 2 0 0 -8.290826 -5.195535 -5.195535 2.100244 2 1 1 0 0.095521 -0.065243 -0.065243 0.226008 2 1 0 1 -0.003663 0.783919 0.783919 -1.571502 2 0 2 0 -7.003007 -5.756041 -5.756041 4.509075 2 0 1 1 -2.150424 1.472348 1.472348 -5.095120 2 0 0 2 -8.193099 -22.858633 -22.858633 37.524167 - + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -906,15 +912,15 @@ task tddft energy Adding quadrupole terms to OptRot to create an origin in dependent tensor. Using El. Dipole Length Gauge - + Setting up CPKS with frequency omega = 0.07731800 a.u. int_init: cando_txs set to always be F - + NWChem Dynamic CPHF Module -------------------------- - - + + int_init: cando_txs set to always be F scftype = RHF nclosed = 9 @@ -924,7 +930,7 @@ task tddft energy tolerance = 1.0D-07 max. iter = 50 - SCF residual: 7.675927501059911E-007 + SCF residual: 7.2608548997047752E-007 Iterative solution of linear equations @@ -932,29 +938,34 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 30 Convergence 1.0D-07 - Start time 4.3 + Start time 8.9 + ga_lkain filestub:cphf_sol + ga_lkain filesoln:./h2o2.cphf_sol iter nsub residual time ---- ------ -------- --------- - 1 3 3.04D+00 5.9 - 2 6 1.59D+00 7.5 - 3 9 1.37D-01 9.1 - 4 12 3.05D-02 10.7 - 5 15 6.66D-03 12.2 - 6 18 1.80D-03 13.7 - 7 21 7.42D-04 15.3 - 8 24 1.48D-04 16.8 - 9 27 3.16D-05 18.4 - 10 30 5.67D-06 20.0 - 11 30 1.06D-06 21.5 - 12 30 1.67D-07 23.0 - 13 30 4.19D-08 24.6 + 1 3 3.04D+00 10.0 + 2 6 1.59D+00 11.0 + 3 9 1.37D-01 12.1 + 4 12 3.05D-02 13.2 + 5 15 6.66D-03 14.2 + 6 18 1.80D-03 15.3 + 7 21 7.42D-04 16.4 + 8 24 1.48D-04 17.4 + 9 27 3.16D-05 18.5 + 10 30 5.67D-06 19.5 + 11 30 1.06D-06 20.6 + 12 30 1.67D-07 21.6 + 13 30 4.17D-08 22.8 int_init: cando_txs set to always be F Calculating some arrays needed for GIAO optical rotation int_init: cando_txs set to always be F + 0 giaofock schwarz done = 98.93% + 0 giaofock schwarz done = 98.93% + 0 giaofock schwarz done = 98.93% dip-quad polarizability Re: 1 2 3 4 5 6 @@ -995,12 +1006,12 @@ Iterative solution of linear equations X Y Z ----------------------------------------------- X 6.7465484 0.1059633 -0.3670488 - Y 0.1059633 9.2969070 -2.3980504 - Z -0.3670488 -2.3980504 15.0507128 + Y 0.1059633 9.2969070 -2.3980503 + Z -0.3670488 -2.3980503 15.0507128 ----------------------------------------------- - Eigenvalues = 6.7303562 8.4288948 15.9349172 + Eigenvalues = 6.7303562 8.4288948 15.9349171 Isotropic = 10.3647227 - Anisotropic = 6.9269846 + Anisotropic = 8.4837888 ----------------------------------------------- Magnetic Dipole Response Matrix (nonzero elements): @@ -1013,7 +1024,7 @@ Iterative solution of linear equations 3 0.0021 0.1194 0.0279 ------------------------------------------ - average: -0.00730 + I 0.00000 + average: -0.00730 + I -0.00000 OR Beta: 0.09441 + I 0.00000 @@ -1035,7 +1046,7 @@ Iterative solution of linear equations 1 -0.0480 0.0027 -0.0011 2 0.0027 0.0510 -0.0597 3 -0.0011 -0.0597 -0.0249 - + Principal components and PAS (Real part) 0.08387 -0.05772 @@ -1049,27 +1060,27 @@ Iterative solution of linear equations 3 -0.4812 0.8756 0.0425 Exiting AOResponse driver routine - Task times cpu: 26.2s wall: 26.3s - - + Task times cpu: 20.4s wall: 25.7s + + NWChem Input Module ------------------- - - + + NWChem Property Module ---------------------- - - + + h2o2 - - + + NWChem DFT Module ----------------- - - + + h2o2 - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1082,7 +1093,7 @@ Iterative solution of linear equations int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1101,21 +1112,21 @@ Iterative solution of linear equations Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-Becke88 Exchange Functional 1.000 VWN V Correlation Functional 0.190 local Lee-Yang-Parr Correlation Functional 0.810 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1128,7 +1139,7 @@ Iterative solution of linear equations Grid pruning is: on Number of quadrature shells: 260 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1143,7 +1154,7 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -1157,54 +1168,53 @@ Iterative solution of linear equations h2o2 - Time after variat. SCF: 26.2 - Time prior to 1st pass: 26.2 + Time after variat. SCF: 25.8 + Time prior to 1st pass: 25.8 Grid_pts file = ./h2o2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 29 Max. recs in file = 1992649 + Max. records in memory = 29 Max. recs in file = 506625431 - Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 3.84 3837328 - Stack Space remaining (MW): 4.19 4193940 + Heap Space remaining (MW): 6.46 6458750 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -151.4870326634 -1.87D+02 2.43D-08 2.95D-13 26.6 - d= 0,ls=0.0,diis 2 -151.4870326634 9.09D-13 1.07D-08 3.52D-14 27.0 + d= 0,ls=0.0,diis 1 -151.4870326634 -1.87D+02 2.30D-08 2.64D-13 26.2 + d= 0,ls=0.0,diis 2 -151.4870326634 6.82D-13 1.31D-08 3.01D-14 26.6 - Total DFT energy = -151.487032663393 - One electron energy = -279.844785534743 - Coulomb energy = 110.184913534775 - Exchange-Corr. energy = -17.784432954523 + Total DFT energy = -151.487032663423 + One electron energy = -279.844785469026 + Coulomb energy = 110.184913460462 + Exchange-Corr. energy = -17.784432945957 Nuclear repulsion energy = 35.957272291098 Numeric. integr. density = 17.999999692671 - Total iterative time = 0.7s + Total iterative time = 0.8s + - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.927392D+01 MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.944665 1 O s 15 0.312545 2 O s + 1 0.944669 1 O s 15 0.312533 2 O s 2 0.026454 1 O s - + Vector 2 Occ=2.000000D+00 E=-1.927391D+01 MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.944718 2 O s 1 -0.312707 1 O s + 15 0.944722 2 O s 1 -0.312694 1 O s 16 0.026881 2 O s - + Vector 3 Occ=2.000000D+00 E=-1.174843D+00 MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1214,7 +1224,7 @@ h2o2 1 -0.150357 1 O s 15 -0.150331 2 O s 29 0.095284 3 H s 34 0.095211 4 H s 5 -0.088242 1 O pz 19 0.084943 2 O pz - + Vector 4 Occ=2.000000D+00 E=-9.708991D-01 MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1224,7 +1234,7 @@ h2o2 1 -0.152126 1 O s 15 0.152162 2 O s 29 0.138491 3 H s 34 -0.138517 4 H s 4 -0.087906 1 O py 18 -0.087913 2 O py - + Vector 5 Occ=2.000000D+00 E=-5.807833D-01 MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1234,7 +1244,7 @@ h2o2 29 0.178800 3 H s 34 0.178852 4 H s 4 -0.173294 1 O py 18 0.173246 2 O py 23 -0.159744 2 O pz 9 0.148445 1 O pz - + Vector 6 Occ=2.000000D+00 E=-5.485597D-01 MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1244,7 +1254,7 @@ h2o2 8 0.212297 1 O py 22 0.212255 2 O py 29 -0.153100 3 H s 34 0.152974 4 H s 2 0.138490 1 O s 16 -0.138284 2 O s - + Vector 7 Occ=2.000000D+00 E=-4.764127D-01 MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1254,7 +1264,7 @@ h2o2 9 0.209483 1 O pz 21 0.210326 2 O px 7 0.192527 1 O px 23 -0.191687 2 O pz 6 0.172839 1 O s 20 0.172995 2 O s - + Vector 8 Occ=2.000000D+00 E=-3.797477D-01 MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1264,7 +1274,7 @@ h2o2 3 -0.203864 1 O px 17 -0.192475 2 O px 7 -0.157555 1 O px 21 -0.150161 2 O px 19 -0.137806 2 O pz 6 0.133767 1 O s - + Vector 9 Occ=2.000000D+00 E=-3.480711D-01 MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1274,8 +1284,8 @@ h2o2 4 -0.152258 1 O py 18 -0.152210 2 O py 8 -0.128222 1 O py 22 -0.128205 2 O py 6 0.081176 1 O s 20 -0.081264 2 O s - - Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + + Vector 10 Occ=0.000000D+00 E= 6.612856D-02 MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1284,7 +1294,7 @@ h2o2 5 0.474314 1 O pz 19 0.470503 2 O pz 30 0.380727 3 H s 35 -0.381868 4 H s 2 -0.166997 1 O s 16 0.167142 2 O s - + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1294,7 +1304,7 @@ h2o2 8 0.314808 1 O py 22 -0.314609 2 O py 7 0.229553 1 O px 21 0.223200 2 O px 4 0.173994 1 O py 18 -0.173921 2 O py - + Vector 12 Occ=0.000000D+00 E= 1.676837D-01 MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1304,7 +1314,7 @@ h2o2 8 0.333071 1 O py 22 0.332991 2 O py 23 -0.324124 2 O pz 9 -0.303710 1 O pz 19 -0.247205 2 O pz 7 0.241240 1 O px - + Vector 13 Occ=0.000000D+00 E= 8.088303D-01 MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1314,17 +1324,17 @@ h2o2 4 -0.391194 1 O py 18 0.391878 2 O py 8 0.285652 1 O py 22 -0.285771 2 O py 20 -0.256744 2 O s 6 -0.252402 1 O s - + Vector 14 Occ=0.000000D+00 E= 8.228118D-01 MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 -0.670433 3 H s 35 0.665196 4 H s 6 0.623183 1 O s 20 -0.621297 2 O s - 29 0.623005 3 H s 34 -0.618392 4 H s + 29 0.623005 3 H s 34 -0.618393 4 H s 9 -0.593071 1 O pz 23 -0.576095 2 O pz 5 0.286721 1 O pz 17 -0.267587 2 O px - + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1334,7 +1344,7 @@ h2o2 4 -0.421092 1 O py 18 -0.421169 2 O py 19 -0.384640 2 O pz 5 -0.368513 1 O pz 29 0.265918 3 H s 34 -0.265330 4 H s - + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1344,7 +1354,7 @@ h2o2 2 0.153915 1 O s 16 0.153009 2 O s 18 0.146901 2 O py 4 -0.145953 1 O py 5 0.124840 1 O pz 35 -0.113987 4 H s - + Vector 17 Occ=0.000000D+00 E= 1.004325D+00 MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1354,7 +1364,7 @@ h2o2 19 -0.468585 2 O pz 5 0.458096 1 O pz 18 0.313220 2 O py 4 -0.311622 1 O py 7 0.254111 1 O px 6 -0.244430 1 O s - + Vector 18 Occ=0.000000D+00 E= 1.021780D+00 MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1364,7 +1374,7 @@ h2o2 21 -0.550626 2 O px 7 0.478365 1 O px 8 -0.416017 1 O py 22 -0.412287 2 O py 17 0.375867 2 O px 4 0.355335 1 O py - + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1374,7 +1384,7 @@ h2o2 8 0.653554 1 O py 22 0.646987 2 O py 35 -0.627857 4 H s 30 0.622934 3 H s 3 -0.439539 1 O px 17 0.418257 2 O px - + Vector 20 Occ=0.000000D+00 E= 1.084013D+00 MO Center= -1.1D-02, -2.5D-03, 1.5D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1384,7 +1394,7 @@ h2o2 2 -0.444312 1 O s 16 -0.443916 2 O s 9 0.431859 1 O pz 23 -0.424456 2 O pz 19 0.395563 2 O pz 5 -0.393030 1 O pz - + Vector 21 Occ=0.000000D+00 E= 1.369472D+00 MO Center= -1.4D-01, 1.0D-04, -6.7D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1394,7 +1404,7 @@ h2o2 8 -0.627068 1 O py 22 0.626634 2 O py 30 -0.606565 3 H s 35 -0.606470 4 H s 7 -0.296066 1 O px 21 -0.291992 2 O px - + Vector 22 Occ=0.000000D+00 E= 1.455554D+00 MO Center= -8.4D-02, -1.7D-04, -3.7D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1404,7 +1414,7 @@ h2o2 2 -0.399134 1 O s 16 0.399281 2 O s 9 -0.251849 1 O pz 23 -0.248893 2 O pz 33 -0.212806 3 H pz 38 -0.204366 4 H pz - + Vector 23 Occ=0.000000D+00 E= 1.523235D+00 MO Center= -7.4D-02, 1.8D-04, -2.8D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1414,7 +1424,7 @@ h2o2 20 -0.330129 2 O s 28 -0.324915 2 O d 2 2 0.264708 1 O s 16 0.256307 2 O s 8 0.181870 1 O py 22 -0.180558 2 O py - + Vector 24 Occ=0.000000D+00 E= 1.553922D+00 MO Center= 1.2D-02, -3.1D-04, 8.6D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1424,7 +1434,7 @@ h2o2 9 -0.886248 1 O pz 23 -0.874134 2 O pz 24 -0.334339 2 O d -2 10 -0.324593 1 O d -2 29 -0.212608 3 H s 34 0.212961 4 H s - + Vector 25 Occ=0.000000D+00 E= 1.634241D+00 MO Center= -1.3D-02, -9.6D-05, -8.4D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1434,7 +1444,7 @@ h2o2 14 -0.360674 1 O d 2 27 -0.351932 2 O d 1 16 -0.285963 2 O s 2 -0.284208 1 O s 21 -0.242086 2 O px 7 -0.237272 1 O px - + Vector 26 Occ=0.000000D+00 E= 1.703302D+00 MO Center= -1.0D-01, 1.2D-04, -5.4D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1444,7 +1454,7 @@ h2o2 31 -0.273788 3 H px 36 0.269536 4 H px 2 -0.260349 1 O s 16 0.260084 2 O s 23 -0.219142 2 O pz 9 -0.212866 1 O pz - + Vector 27 Occ=0.000000D+00 E= 1.979650D+00 MO Center= 3.1D-02, -3.2D-05, 1.4D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1454,7 +1464,7 @@ h2o2 2 -0.317951 1 O s 16 -0.318042 2 O s 24 -0.224799 2 O d -2 10 0.222213 1 O d -2 9 -0.201007 1 O pz 23 0.200639 2 O pz - + Vector 28 Occ=0.000000D+00 E= 2.122012D+00 MO Center= -1.8D-01, 9.4D-04, -7.9D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1464,7 +1474,7 @@ h2o2 8 -0.275845 1 O py 22 0.276621 2 O py 27 -0.206952 2 O d 1 13 0.205021 1 O d 1 23 -0.191723 2 O pz 9 0.190407 1 O pz - + Vector 29 Occ=0.000000D+00 E= 2.221053D+00 MO Center= -9.6D-02, -5.1D-04, -4.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1474,7 +1484,7 @@ h2o2 7 0.302776 1 O px 21 -0.281206 2 O px 11 0.264136 1 O d -1 23 -0.262894 2 O pz 25 -0.259091 2 O d -1 9 -0.237411 1 O pz - + Vector 30 Occ=0.000000D+00 E= 2.405994D+00 MO Center= -2.4D-01, 4.8D-03, -2.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1484,7 +1494,7 @@ h2o2 2 -0.550376 1 O s 16 0.553012 2 O s 10 0.478071 1 O d -2 24 0.464999 2 O d -2 21 0.354572 2 O px 7 -0.326691 1 O px - + Vector 31 Occ=0.000000D+00 E= 2.437395D+00 MO Center= -2.3D-01, -5.0D-03, -2.9D-04, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1494,7 +1504,7 @@ h2o2 8 0.471360 1 O py 22 -0.467361 2 O py 32 -0.299416 3 H py 37 0.297252 4 H py 6 -0.261558 1 O s 20 -0.247953 2 O s - + Vector 32 Occ=0.000000D+00 E= 2.666152D+00 MO Center= -3.4D-01, 1.0D-03, -1.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1504,7 +1514,7 @@ h2o2 32 -0.355515 3 H py 37 0.356127 4 H py 24 -0.232215 2 O d -2 10 0.228194 1 O d -2 21 -0.153813 2 O px 7 -0.152293 1 O px - + Vector 33 Occ=0.000000D+00 E= 2.721960D+00 MO Center= -2.8D-01, -5.0D-04, -1.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1514,7 +1524,7 @@ h2o2 31 0.429324 3 H px 36 -0.405742 4 H px 27 0.278304 2 O d 1 38 -0.272287 4 H pz 13 0.251868 1 O d 1 33 -0.235341 3 H pz - + Vector 34 Occ=0.000000D+00 E= 2.761289D+00 MO Center= -2.4D-01, -8.9D-04, -9.2D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1524,7 +1534,7 @@ h2o2 36 0.399756 4 H px 31 -0.355477 3 H px 21 -0.301672 2 O px 7 0.292496 1 O px 26 -0.256092 2 O d 0 28 0.249495 2 O d 2 - + Vector 35 Occ=0.000000D+00 E= 2.912750D+00 MO Center= -2.1D-01, 6.0D-04, -1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1534,7 +1544,7 @@ h2o2 8 -0.262370 1 O py 22 0.262869 2 O py 9 -0.233670 1 O pz 23 0.231607 2 O pz 13 -0.177825 1 O d 1 27 0.174186 2 O d 1 - + Vector 36 Occ=0.000000D+00 E= 3.027909D+00 MO Center= -2.8D-02, -2.3D-04, -8.4D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1544,7 +1554,7 @@ h2o2 12 0.962306 1 O d 0 26 -0.944855 2 O d 0 2 -0.785719 1 O s 16 0.785201 2 O s 29 -0.399367 3 H s 34 0.398297 4 H s - + Vector 37 Occ=0.000000D+00 E= 3.446045D+00 MO Center= -2.8D-01, 1.2D-03, -1.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1554,7 +1564,7 @@ h2o2 32 -0.848889 3 H py 37 0.850764 4 H py 10 0.694799 1 O d -2 24 -0.687155 2 O d -2 8 -0.670051 1 O py 22 0.671591 2 O py - + Vector 38 Occ=0.000000D+00 E= 3.528608D+00 MO Center= -2.5D-01, -1.1D-03, -9.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1564,7 +1574,7 @@ h2o2 12 0.669754 1 O d 0 26 -0.658692 2 O d 0 10 -0.637507 1 O d -2 24 -0.618676 2 O d -2 31 0.605600 3 H px 8 0.600604 1 O py - + center of mass -------------- @@ -1573,27 +1583,27 @@ h2o2 moments of inertia (a.u.) ------------------ 73.856228234860 -0.227776154541 2.976742618496 - -0.227776154541 71.552259934038 5.134989028825 + -0.227776154541 71.552259934039 5.134989028825 2.976742618496 5.134989028825 6.784749349832 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 -0.790758 0.096083 0.096083 -0.982925 1 0 1 0 0.000019 0.000010 0.000010 0.000000 1 0 0 1 -0.035488 0.004453 0.004453 -0.044394 - + 2 2 0 0 -8.290826 -5.195535 -5.195535 2.100244 2 1 1 0 0.095521 -0.065243 -0.065243 0.226008 2 1 0 1 -0.003663 0.783919 0.783919 -1.571502 2 0 2 0 -7.003007 -5.756041 -5.756041 4.509075 2 0 1 1 -2.150424 1.472348 1.472348 -5.095120 2 0 0 2 -8.193099 -22.858633 -22.858633 37.524167 - + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -1634,19 +1644,19 @@ h2o2 Adding quadrupole terms to OptRot to create an origin in dependent tensor. Using El. Dipole Length Gauge - + Applying DAMPING constant of 0.100000 a.u. - + Setting up CPKS with frequency omega = 0.07731800 a.u. and a damping of 0.10000000 a.u. int_init: cando_txs set to always be F - + NWChem Dynamic CPHF Module -------------------------- - - + + int_init: cando_txs set to always be F scftype = RHF nclosed = 9 @@ -1656,7 +1666,7 @@ h2o2 tolerance = 1.0D-07 max. iter = 50 - SCF residual: 1.375916150911035E-007 + SCF residual: 1.0439583059964321E-007 Iterative solution of linear equations @@ -1664,32 +1674,35 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 30 Convergence 1.0D-07 - Start time 27.6 + Start time 27.0 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o2.aoresp_fiao_f1 - 1 3 2.93D+00 29.5 - 2 6 1.55D+00 31.6 - 3 9 1.31D-01 33.7 - 4 12 2.80D-02 35.7 - 5 15 7.09D-03 37.7 - 6 18 1.59D-03 39.7 - 7 21 4.83D-04 41.8 - 8 24 1.28D-04 43.8 - 9 27 3.27D-05 46.0 - 10 27 1.00D-05 48.1 - 11 27 2.05D-06 50.1 - 12 27 5.21D-07 52.2 - 13 27 2.09D-07 54.3 - 14 27 1.11D-07 56.4 - 15 27 1.20D-08 58.4 + 1 3 2.93D+00 28.3 + 2 6 1.55D+00 29.7 + 3 9 1.31D-01 31.1 + 4 12 2.80D-02 32.8 + 5 15 7.09D-03 34.5 + 6 18 1.59D-03 36.0 + 7 21 4.83D-04 37.5 + 8 24 1.28D-04 38.8 + 9 27 3.27D-05 40.2 + 10 27 1.00D-05 41.8 + 11 27 2.05D-06 43.3 + 12 27 5.21D-07 45.0 + 13 27 2.09D-07 46.4 + 14 27 1.11D-07 47.8 + 15 27 1.19D-08 49.4 int_init: cando_txs set to always be F Calculating some arrays needed for GIAO optical rotation int_init: cando_txs set to always be F + 0 giaofock schwarz done = 98.93% + 0 giaofock schwarz done = 98.93% + 0 giaofock schwarz done = 98.93% dip-quad polarizability Re: 1 2 3 4 5 6 @@ -1719,7 +1732,7 @@ Iterative solution of linear equations 1 6.5996 0.1002 -0.3471 2 0.1002 9.0475 -2.2666 3 -0.3471 -2.2666 14.4543 - + Imaginary part: 1 2 3 @@ -1736,13 +1749,13 @@ Iterative solution of linear equations Wavelength = 589.2981324 / nm X Y Z ----------------------------------------------- - X 6.5996239 0.1002109 -0.3471380 - Y 0.1002109 9.0474916 -2.2665943 - Z -0.3471380 -2.2665943 14.4542599 + X 6.5996238 0.1002109 -0.3471380 + Y 0.1002109 9.0474916 -2.2665942 + Z -0.3471380 -2.2665942 14.4542599 ----------------------------------------------- Eigenvalues = 6.5843118 8.2233896 15.2936740 Isotropic = 10.0337918 - Anisotropic = 6.5454434 + Anisotropic = 8.0164982 ----------------------------------------------- ************************* @@ -1757,7 +1770,7 @@ Iterative solution of linear equations ----------------------------------------------- Eigenvalues = 0.1919703 0.2726604 0.8351309 Isotropic = 0.4332539 - Anisotropic = 0.4954929 + Anisotropic = 0.6068523 ----------------------------------------------- ************************* @@ -1769,7 +1782,7 @@ Iterative solution of linear equations 1 0.0487 -0.0047 0.0013 2 -0.0047 -0.0892 0.1064 3 0.0013 0.1064 0.0213 - + Imaginary part: 1 2 3 @@ -1800,7 +1813,7 @@ Iterative solution of linear equations 1 -0.0340 0.0024 -0.0006 2 0.0024 0.0350 -0.0532 3 -0.0006 -0.0532 -0.0203 - + Principal components and PAS (Real part) 0.06737 -0.05264 @@ -1814,21 +1827,21 @@ Iterative solution of linear equations 3 -0.5189 0.8537 0.0437 Exiting AOResponse driver routine - Task times cpu: 34.5s wall: 34.7s - - + Task times cpu: 24.9s wall: 26.9s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + h2o2 - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1841,7 +1854,7 @@ Iterative solution of linear equations int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1860,21 +1873,21 @@ Iterative solution of linear equations Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-Becke88 Exchange Functional 1.000 VWN V Correlation Functional 0.190 local Lee-Yang-Parr Correlation Functional 0.810 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1887,7 +1900,7 @@ Iterative solution of linear equations Grid pruning is: on Number of quadrature shells: 260 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1902,7 +1915,7 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -1916,54 +1929,53 @@ Iterative solution of linear equations h2o2 - Time after variat. SCF: 60.7 - Time prior to 1st pass: 60.7 + Time after variat. SCF: 52.7 + Time prior to 1st pass: 52.7 Grid_pts file = ./h2o2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 29 Max. recs in file = 1992649 + Max. records in memory = 29 Max. recs in file = 506625431 - Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 3.84 3837328 - Stack Space remaining (MW): 4.19 4193940 + Heap Space remaining (MW): 6.46 6458750 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -151.4870326634 -1.87D+02 4.63D-09 9.47D-15 61.2 - d= 0,ls=0.0,diis 2 -151.4870326634 5.12D-13 2.28D-09 2.98D-15 61.5 + d= 0,ls=0.0,diis 1 -151.4870326634 -1.87D+02 2.70D-09 5.45D-15 53.1 + d= 0,ls=0.0,diis 2 -151.4870326634 1.14D-13 1.10D-09 1.79D-15 53.4 - Total DFT energy = -151.487032663392 - One electron energy = -279.844785535317 - Coulomb energy = 110.184913535578 - Exchange-Corr. energy = -17.784432954751 + Total DFT energy = -151.487032663423 + One electron energy = -279.844785518669 + Coulomb energy = 110.184913516633 + Exchange-Corr. energy = -17.784432952486 Nuclear repulsion energy = 35.957272291098 Numeric. integr. density = 17.999999692671 - Total iterative time = 0.8s + Total iterative time = 0.7s + - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.927392D+01 MO Center= 6.4D-03, -8.2D-05, 6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.944686 1 O s 15 0.312481 2 O s + 1 0.944677 1 O s 15 0.312508 2 O s 2 0.026454 1 O s - + Vector 2 Occ=2.000000D+00 E=-1.927391D+01 MO Center= 5.9D-02, 8.2D-05, -6.0D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.944739 2 O s 1 -0.312642 1 O s - 16 0.026882 2 O s - + 15 0.944730 2 O s 1 -0.312670 1 O s + 16 0.026881 2 O s + Vector 3 Occ=2.000000D+00 E=-1.174843D+00 MO Center= -5.8D-02, -6.8D-05, -2.4D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1973,7 +1985,7 @@ h2o2 1 -0.150357 1 O s 15 -0.150331 2 O s 29 0.095284 3 H s 34 0.095211 4 H s 5 -0.088242 1 O pz 19 0.084943 2 O pz - + Vector 4 Occ=2.000000D+00 E=-9.708991D-01 MO Center= -1.1D-01, 5.1D-05, -5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1983,7 +1995,7 @@ h2o2 1 -0.152126 1 O s 15 0.152162 2 O s 29 0.138491 3 H s 34 -0.138517 4 H s 4 -0.087906 1 O py 18 -0.087913 2 O py - + Vector 5 Occ=2.000000D+00 E=-5.807833D-01 MO Center= -7.4D-02, 3.3D-05, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1993,7 +2005,7 @@ h2o2 29 0.178800 3 H s 34 0.178852 4 H s 4 -0.173294 1 O py 18 0.173246 2 O py 23 -0.159744 2 O pz 9 0.148445 1 O pz - + Vector 6 Occ=2.000000D+00 E=-5.485597D-01 MO Center= -2.0D-02, 5.1D-05, -2.6D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2003,7 +2015,7 @@ h2o2 8 0.212297 1 O py 22 0.212255 2 O py 29 -0.153100 3 H s 34 0.152974 4 H s 2 0.138490 1 O s 16 -0.138284 2 O s - + Vector 7 Occ=2.000000D+00 E=-4.764127D-01 MO Center= 1.2D-01, -9.2D-05, 5.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2013,7 +2025,7 @@ h2o2 9 0.209483 1 O pz 21 0.210326 2 O px 7 0.192527 1 O px 23 -0.191687 2 O pz 6 0.172838 1 O s 20 0.172995 2 O s - + Vector 8 Occ=2.000000D+00 E=-3.797477D-01 MO Center= -4.2D-02, 2.4D-06, -2.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2023,7 +2035,7 @@ h2o2 3 -0.203864 1 O px 17 -0.192475 2 O px 7 -0.157555 1 O px 21 -0.150161 2 O px 19 -0.137806 2 O pz 6 0.133767 1 O s - + Vector 9 Occ=2.000000D+00 E=-3.480711D-01 MO Center= 6.5D-02, 1.9D-05, 2.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2033,8 +2045,8 @@ h2o2 4 -0.152258 1 O py 18 -0.152210 2 O py 8 -0.128222 1 O py 22 -0.128205 2 O py 6 0.081176 1 O s 20 -0.081264 2 O s - - Vector 10 Occ=0.000000D+00 E= 6.612857D-02 + + Vector 10 Occ=0.000000D+00 E= 6.612856D-02 MO Center= -7.9D-02, 4.7D-04, -3.9D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2043,7 +2055,7 @@ h2o2 5 0.474314 1 O pz 19 0.470503 2 O pz 30 0.380727 3 H s 35 -0.381868 4 H s 2 -0.166997 1 O s 16 0.167142 2 O s - + Vector 11 Occ=0.000000D+00 E= 1.195853D-01 MO Center= -6.3D-01, -2.4D-04, -2.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2053,7 +2065,7 @@ h2o2 8 0.314808 1 O py 22 -0.314609 2 O py 7 0.229553 1 O px 21 0.223200 2 O px 4 0.173994 1 O py 18 -0.173921 2 O py - + Vector 12 Occ=0.000000D+00 E= 1.676837D-01 MO Center= -5.3D-01, -3.1D-04, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2063,7 +2075,7 @@ h2o2 8 0.333071 1 O py 22 0.332991 2 O py 23 -0.324124 2 O pz 9 -0.303710 1 O pz 19 -0.247205 2 O pz 7 0.241240 1 O px - + Vector 13 Occ=0.000000D+00 E= 8.088303D-01 MO Center= -4.2D-01, 4.5D-03, -2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2073,7 +2085,7 @@ h2o2 4 -0.391194 1 O py 18 0.391878 2 O py 8 0.285652 1 O py 22 -0.285771 2 O py 20 -0.256744 2 O s 6 -0.252402 1 O s - + Vector 14 Occ=0.000000D+00 E= 8.228118D-01 MO Center= -3.0D-01, -4.2D-03, -6.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2083,7 +2095,7 @@ h2o2 29 0.623005 3 H s 34 -0.618393 4 H s 9 -0.593071 1 O pz 23 -0.576095 2 O pz 5 0.286721 1 O pz 17 -0.267587 2 O px - + Vector 15 Occ=0.000000D+00 E= 9.063921D-01 MO Center= -3.3D-02, -2.4D-04, -1.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2093,7 +2105,7 @@ h2o2 4 -0.421092 1 O py 18 -0.421169 2 O py 19 -0.384640 2 O pz 5 -0.368513 1 O pz 29 0.265918 3 H s 34 -0.265330 4 H s - + Vector 16 Occ=0.000000D+00 E= 9.224975D-01 MO Center= 2.1D-01, 1.8D-04, 8.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2103,7 +2115,7 @@ h2o2 2 0.153915 1 O s 16 0.153009 2 O s 18 0.146901 2 O py 4 -0.145953 1 O py 5 0.124840 1 O pz 35 -0.113987 4 H s - + Vector 17 Occ=0.000000D+00 E= 1.004325D+00 MO Center= 9.9D-02, 1.1D-04, 3.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2113,7 +2125,7 @@ h2o2 19 -0.468585 2 O pz 5 0.458096 1 O pz 18 0.313220 2 O py 4 -0.311622 1 O py 7 0.254111 1 O px 6 -0.244430 1 O s - + Vector 18 Occ=0.000000D+00 E= 1.021780D+00 MO Center= -1.4D-03, -1.9D-04, 2.7D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2123,7 +2135,7 @@ h2o2 21 -0.550626 2 O px 7 0.478365 1 O px 8 -0.416016 1 O py 22 -0.412287 2 O py 17 0.375867 2 O px 4 0.355335 1 O py - + Vector 19 Occ=0.000000D+00 E= 1.079719D+00 MO Center= 6.2D-02, 2.4D-03, 1.2D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2133,7 +2145,7 @@ h2o2 8 0.653554 1 O py 22 0.646987 2 O py 35 -0.627857 4 H s 30 0.622934 3 H s 3 -0.439539 1 O px 17 0.418257 2 O px - + Vector 20 Occ=0.000000D+00 E= 1.084013D+00 MO Center= -1.1D-02, -2.5D-03, 1.5D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2143,7 +2155,7 @@ h2o2 2 -0.444312 1 O s 16 -0.443916 2 O s 9 0.431859 1 O pz 23 -0.424456 2 O pz 19 0.395563 2 O pz 5 -0.393030 1 O pz - + Vector 21 Occ=0.000000D+00 E= 1.369472D+00 MO Center= -1.4D-01, 1.0D-04, -6.7D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2153,7 +2165,7 @@ h2o2 8 -0.627068 1 O py 22 0.626634 2 O py 30 -0.606565 3 H s 35 -0.606470 4 H s 7 -0.296066 1 O px 21 -0.291992 2 O px - + Vector 22 Occ=0.000000D+00 E= 1.455554D+00 MO Center= -8.4D-02, -1.7D-04, -3.7D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2163,7 +2175,7 @@ h2o2 2 -0.399134 1 O s 16 0.399281 2 O s 9 -0.251849 1 O pz 23 -0.248893 2 O pz 33 -0.212806 3 H pz 38 -0.204366 4 H pz - + Vector 23 Occ=0.000000D+00 E= 1.523235D+00 MO Center= -7.4D-02, 1.8D-04, -2.8D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2173,7 +2185,7 @@ h2o2 20 -0.330129 2 O s 28 -0.324915 2 O d 2 2 0.264708 1 O s 16 0.256307 2 O s 8 0.181870 1 O py 22 -0.180558 2 O py - + Vector 24 Occ=0.000000D+00 E= 1.553922D+00 MO Center= 1.2D-02, -3.1D-04, 8.6D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2183,7 +2195,7 @@ h2o2 9 -0.886248 1 O pz 23 -0.874134 2 O pz 24 -0.334339 2 O d -2 10 -0.324593 1 O d -2 29 -0.212608 3 H s 34 0.212961 4 H s - + Vector 25 Occ=0.000000D+00 E= 1.634241D+00 MO Center= -1.3D-02, -9.6D-05, -8.4D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2193,7 +2205,7 @@ h2o2 14 -0.360674 1 O d 2 27 -0.351932 2 O d 1 16 -0.285963 2 O s 2 -0.284208 1 O s 21 -0.242086 2 O px 7 -0.237272 1 O px - + Vector 26 Occ=0.000000D+00 E= 1.703302D+00 MO Center= -1.0D-01, 1.2D-04, -5.4D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2203,7 +2215,7 @@ h2o2 31 -0.273788 3 H px 36 0.269536 4 H px 2 -0.260349 1 O s 16 0.260084 2 O s 23 -0.219142 2 O pz 9 -0.212866 1 O pz - + Vector 27 Occ=0.000000D+00 E= 1.979650D+00 MO Center= 3.1D-02, -3.2D-05, 1.4D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2213,7 +2225,7 @@ h2o2 2 -0.317951 1 O s 16 -0.318042 2 O s 24 -0.224799 2 O d -2 10 0.222213 1 O d -2 9 -0.201007 1 O pz 23 0.200639 2 O pz - + Vector 28 Occ=0.000000D+00 E= 2.122012D+00 MO Center= -1.8D-01, 9.4D-04, -7.9D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2223,7 +2235,7 @@ h2o2 8 -0.275845 1 O py 22 0.276621 2 O py 27 -0.206952 2 O d 1 13 0.205021 1 O d 1 23 -0.191723 2 O pz 9 0.190407 1 O pz - + Vector 29 Occ=0.000000D+00 E= 2.221053D+00 MO Center= -9.6D-02, -5.1D-04, -4.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2233,7 +2245,7 @@ h2o2 7 0.302776 1 O px 21 -0.281206 2 O px 11 0.264136 1 O d -1 23 -0.262894 2 O pz 25 -0.259091 2 O d -1 9 -0.237411 1 O pz - + Vector 30 Occ=0.000000D+00 E= 2.405994D+00 MO Center= -2.4D-01, 4.8D-03, -2.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2243,7 +2255,7 @@ h2o2 2 -0.550376 1 O s 16 0.553012 2 O s 10 0.478071 1 O d -2 24 0.464999 2 O d -2 21 0.354572 2 O px 7 -0.326691 1 O px - + Vector 31 Occ=0.000000D+00 E= 2.437395D+00 MO Center= -2.3D-01, -5.0D-03, -2.9D-04, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2253,7 +2265,7 @@ h2o2 8 0.471360 1 O py 22 -0.467361 2 O py 32 -0.299416 3 H py 37 0.297252 4 H py 6 -0.261558 1 O s 20 -0.247953 2 O s - + Vector 32 Occ=0.000000D+00 E= 2.666152D+00 MO Center= -3.4D-01, 1.0D-03, -1.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2263,7 +2275,7 @@ h2o2 32 -0.355515 3 H py 37 0.356127 4 H py 24 -0.232215 2 O d -2 10 0.228194 1 O d -2 21 -0.153813 2 O px 7 -0.152293 1 O px - + Vector 33 Occ=0.000000D+00 E= 2.721960D+00 MO Center= -2.8D-01, -5.0D-04, -1.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2273,7 +2285,7 @@ h2o2 31 0.429324 3 H px 36 -0.405742 4 H px 27 0.278304 2 O d 1 38 -0.272287 4 H pz 13 0.251869 1 O d 1 33 -0.235341 3 H pz - + Vector 34 Occ=0.000000D+00 E= 2.761289D+00 MO Center= -2.4D-01, -8.9D-04, -9.2D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2283,7 +2295,7 @@ h2o2 36 0.399756 4 H px 31 -0.355477 3 H px 21 -0.301672 2 O px 7 0.292496 1 O px 26 -0.256092 2 O d 0 28 0.249495 2 O d 2 - + Vector 35 Occ=0.000000D+00 E= 2.912750D+00 MO Center= -2.1D-01, 6.0D-04, -1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2293,7 +2305,7 @@ h2o2 8 -0.262370 1 O py 22 0.262869 2 O py 9 -0.233670 1 O pz 23 0.231607 2 O pz 13 -0.177825 1 O d 1 27 0.174186 2 O d 1 - + Vector 36 Occ=0.000000D+00 E= 3.027909D+00 MO Center= -2.8D-02, -2.3D-04, -8.4D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2303,7 +2315,7 @@ h2o2 12 0.962306 1 O d 0 26 -0.944855 2 O d 0 2 -0.785719 1 O s 16 0.785201 2 O s 29 -0.399367 3 H s 34 0.398297 4 H s - + Vector 37 Occ=0.000000D+00 E= 3.446045D+00 MO Center= -2.8D-01, 1.2D-03, -1.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2313,7 +2325,7 @@ h2o2 32 -0.848889 3 H py 37 0.850764 4 H py 10 0.694799 1 O d -2 24 -0.687155 2 O d -2 8 -0.670051 1 O py 22 0.671591 2 O py - + Vector 38 Occ=0.000000D+00 E= 3.528608D+00 MO Center= -2.5D-01, -1.1D-03, -9.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2323,7 +2335,7 @@ h2o2 12 0.669754 1 O d 0 26 -0.658692 2 O d 0 10 -0.637507 1 O d -2 24 -0.618676 2 O d -2 31 0.605600 3 H px 8 0.600604 1 O py - + center of mass -------------- @@ -2332,50 +2344,50 @@ h2o2 moments of inertia (a.u.) ------------------ 73.856228234860 -0.227776154541 2.976742618496 - -0.227776154541 71.552259934038 5.134989028825 + -0.227776154541 71.552259934039 5.134989028825 2.976742618496 5.134989028825 6.784749349832 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 -0.790758 0.096083 0.096083 -0.982925 1 0 1 0 0.000019 0.000010 0.000010 0.000000 1 0 0 1 -0.035488 0.004453 0.004453 -0.044394 - + 2 2 0 0 -8.290826 -5.195535 -5.195535 2.100244 2 1 1 0 0.095521 -0.065243 -0.065243 0.226008 2 1 0 1 -0.003663 0.783919 0.783919 -1.571502 2 0 2 0 -7.003007 -5.756041 -5.756041 4.509075 2 0 1 1 -2.150424 1.472348 1.472348 -5.095120 2 0 0 2 -8.193099 -22.858633 -22.858633 37.524167 - + int_init: cando_txs set to always be F NWChem TDDFT Module ------------------- - - + + h2o2 - - + + General Information ------------------- - No. of orbitals : 76 - Alpha orbitals : 38 - Beta orbitals : 38 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 38 + No. of orbitals : 76 + Alpha orbitals : 38 + Beta orbitals : 38 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 38 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-10 - + Schwarz screening : 0.10D-10 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 @@ -2385,32 +2397,32 @@ h2o2 Alpha : 0.19 Beta : 0.46 Gamma : 0.33 - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 18 - Alpha electrons : 9 - Beta electrons : 9 - No. of roots : 10 - Max subspacesize : 6000 - Max iterations : 100 - Target root : 1 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 10 + Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-05 - + Davidson threshold : 0.10D-05 + Memory Information ------------------ - Available GA space size is 16775772 doubles - Available MA space size is 8387956 doubles + Available GA space size is 52427356 doubles + Available MA space size is 19922196 doubles Length of a trial vector is 261 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 6390516 doubles Estimated peak MA usage is 71000 doubles - + 10 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -2432,14 +2444,14 @@ h2o2 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 10 0 0.42E+00 0.10+100 3.6 - 2 30 0 0.58E-01 0.38E-01 6.6 - 3 50 0 0.11E-01 0.21E-02 6.8 - 4 70 0 0.18E-02 0.41E-04 6.7 - 5 90 0 0.22E-03 0.57E-06 6.2 - 6 110 4 0.20E-04 0.43E-08 6.0 - 7 122 9 0.17E-05 0.52E-10 4.3 - 8 124 10 0.46E-06 0.37E-12 1.3 + 1 10 0 0.42E+00 0.10+100 2.1 + 2 30 0 0.58E-01 0.38E-01 3.7 + 3 50 0 0.11E-01 0.21E-02 3.8 + 4 70 0 0.18E-02 0.41E-04 3.8 + 5 90 0 0.22E-03 0.57E-06 3.8 + 6 110 4 0.20E-04 0.43E-08 3.9 + 7 122 9 0.17E-05 0.52E-10 2.7 + 8 124 10 0.46E-06 0.38E-12 1.0 ---- ------ ------ --------- --------- --------- Convergence criterion met @@ -2448,6 +2460,9 @@ h2o2 ------------------------------------------------------ int_init: cando_txs set to always be F + 0 giaofock schwarz done = 98.93% + 0 giaofock schwarz done = 98.93% + 0 giaofock schwarz done = 99.68% dft_CPHF_read:Read aoresponse g_rhs data from ./h2o2.aoresp_giao_b1 @@ -2455,8 +2470,8 @@ h2o2 COMPUTE cphf giao_b1 data ... NWChem CPHF Module ------------------ - - + + int_init: cando_txs set to always be F scftype = RHF nclosed = 9 @@ -2468,7 +2483,7 @@ h2o2 max iterations = 50 max subspace = 30 - SCF residual: 6.187737711025694E-008 + SCF residual: 3.0671489330297617E-008 Iterative solution of linear equations @@ -2477,29 +2492,29 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-07 - Start time 105.8 + Start time 81.4 iter nsub residual time ---- ------ -------- --------- - 1 3 7.04D-01 106.5 - 2 6 1.34D-01 107.3 - 3 9 3.43D-02 108.1 - 4 12 2.90D-03 108.9 - 5 15 5.03D-04 109.7 - 6 18 4.75D-05 110.4 - 7 21 4.98D-06 111.2 - 8 24 8.72D-07 112.0 - 9 27 9.18D-08 112.8 + 1 3 7.04D-01 81.9 + 2 6 1.34D-01 82.5 + 3 9 3.43D-02 83.0 + 4 12 2.90D-03 83.5 + 5 15 5.03D-04 84.1 + 6 18 4.75D-05 84.6 + 7 21 4.98D-06 85.2 + 8 24 8.72D-07 85.7 + 9 27 9.17D-08 86.2 dft_CPHF_write: Wrote aoresponse g_rhs data to ./h2o2.aoresp_giao_b1 int_init: cando_txs set to always be F - - Ground state a -151.487032663392 a.u. - + + Ground state a -151.487032663423 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.206366066 a.u. 5.6155 eV + Root 1 singlet a 0.206366065 a.u. 5.6155 eV ---------------------------------------------------------------------------- Transition Moments X -0.03370 Y 0.00008 Z -0.00150 Transition Moments XX 0.09947 XY 0.00290 XZ 0.00812 @@ -2508,293 +2523,294 @@ Iterative solution of linear equations Electric Quadrupole 0.0000000006 Magnetic Dipole 0.0000001898 Total Oscillator Strength 0.0001567635 - + Electric Transition Dipole: X -0.0337020 Y 0.0000795 Z -0.0014984 Magnetic Transition Dipole (Length): X 0.1607866 Y 0.0000875 Z 0.0073460 Magnetic Transition Dipole * 1/c : X 0.0011733 Y 0.0000006 Z 0.0000536 - Rotatory Strength (1E-40 esu**2cm**2): -2.5599043 + Rotatory Strength (1E-40 esu**2cm**2): -2.5599041 GIAO Magnetic Trans. Dipole: X 0.1582293 Y 0.0000642 Z 0.0072124 GIAO Magnetic Trans. Dipole * 1/c: X 0.0011547 Y 0.0000005 Z 0.0000526 - GIAO Rotatory Str.(1E-40 esu**2cm**2): -2.5191786 - + GIAO Rotatory Str.(1E-40 esu**2cm**2): -2.5191784 + Occ. 9 a --- Virt. 10 a 0.98798 X Occ. 9 a --- Virt. 10 a -0.05554 Y Occ. 9 a --- Virt. 12 a -0.16000 X ---------------------------------------------------------------------------- - Root 2 singlet a 0.243317855 a.u. 6.6210 eV + Root 2 singlet a 0.243317854 a.u. 6.6210 eV ---------------------------------------------------------------------------- Transition Moments X -0.00690 Y 0.04148 Z 0.15435 Transition Moments XX 0.00081 XY -0.04305 XZ -0.00811 Transition Moments YY 0.00008 YZ -0.00231 ZZ -0.00042 - Dipole Oscillator Strength 0.0041512567 + Dipole Oscillator Strength 0.0041512569 Electric Quadrupole 0.0000000001 Magnetic Dipole 0.0000004802 - Total Oscillator Strength 0.0041517371 - + Total Oscillator Strength 0.0041517372 + Electric Transition Dipole: X -0.0069031 Y 0.0414805 Z 0.1543479 Magnetic Transition Dipole (Length): X 0.0004000 Y 0.2356956 Z -0.0063783 Magnetic Transition Dipole * 1/c : X 0.0000029 Y 0.0017200 Z -0.0000465 - Rotatory Strength (1E-40 esu**2cm**2): 4.1438490 + Rotatory Strength (1E-40 esu**2cm**2): 4.1438488 GIAO Magnetic Trans. Dipole: X -0.0001024 Y 0.2371276 Z 0.0044304 GIAO Magnetic Trans. Dipole * 1/c: X -0.0000007 Y 0.0017304 Z 0.0000323 - GIAO Rotatory Str.(1E-40 esu**2cm**2): 4.9600114 - + GIAO Rotatory Str.(1E-40 esu**2cm**2): 4.9600112 + Occ. 7 a --- Virt. 10 a 0.15315 X Occ. 8 a --- Virt. 10 a -0.97463 X Occ. 8 a --- Virt. 10 a 0.05174 Y Occ. 8 a --- Virt. 12 a 0.15756 X ---------------------------------------------------------------------------- - Root 3 singlet a 0.297717475 a.u. 8.1013 eV + Root 3 singlet a 0.297717478 a.u. 8.1013 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00626 Y 0.04064 Z -0.14472 - Transition Moments XX -0.05521 XY -0.25778 XZ 0.62273 - Transition Moments YY -0.00003 YZ -0.01134 ZZ 0.05558 + Transition Moments X -0.00626 Y -0.04064 Z 0.14472 + Transition Moments XX 0.05521 XY 0.25778 XZ -0.62273 + Transition Moments YY 0.00003 YZ 0.01134 ZZ -0.05558 Dipole Oscillator Strength 0.0044922776 Electric Quadrupole 0.0000000643 Magnetic Dipole 0.0000012224 Total Oscillator Strength 0.0044935643 - + Electric Transition Dipole: - X 0.0062602 Y 0.0406393 Z -0.1447165 + X -0.0062602 Y -0.0406393 Z 0.1447165 Magnetic Transition Dipole (Length): - X -0.0077741 Y 0.2936568 Z 0.1713610 + X 0.0077741 Y -0.2936568 Z -0.1713610 Magnetic Transition Dipole * 1/c : - X -0.0000567 Y 0.0021429 Z 0.0012505 - Rotatory Strength (1E-40 esu**2cm**2): -6.0880702 + X 0.0000567 Y -0.0021429 Z -0.0012505 + Rotatory Strength (1E-40 esu**2cm**2): -6.0880705 GIAO Magnetic Trans. Dipole: - X -0.0049292 Y 0.2622484 Z 0.1080306 + X 0.0049292 Y -0.2622484 Z -0.1080306 GIAO Magnetic Trans. Dipole * 1/c: - X -0.0000360 Y 0.0019137 Z 0.0007883 - GIAO Rotatory Str.(1E-40 esu**2cm**2): -2.3606005 - - Occ. 7 a --- Virt. 12 a -0.08227 X - Occ. 8 a --- Virt. 12 a 0.18583 X - Occ. 9 a --- Virt. 11 a -0.97661 X + X 0.0000360 Y -0.0019137 Z -0.0007883 + GIAO Rotatory Str.(1E-40 esu**2cm**2): -2.3606011 + + Occ. 7 a --- Virt. 12 a 0.08227 X + Occ. 8 a --- Virt. 12 a -0.18583 X + Occ. 9 a --- Virt. 11 a 0.97661 X ---------------------------------------------------------------------------- - Root 4 singlet a 0.321795037 a.u. 8.7565 eV + Root 4 singlet a 0.321795039 a.u. 8.7565 eV ---------------------------------------------------------------------------- - Transition Moments X -0.13353 Y -0.00014 Z -0.00568 - Transition Moments XX 0.09594 XY -0.01934 XZ 0.00230 - Transition Moments YY -0.29792 YZ 0.44162 ZZ 0.03398 + Transition Moments X 0.13353 Y 0.00014 Z 0.00568 + Transition Moments XX -0.09594 XY 0.01934 XZ -0.00230 + Transition Moments YY 0.29792 YZ -0.44162 ZZ -0.03398 Dipole Oscillator Strength 0.0038322981 Electric Quadrupole 0.0000000426 Magnetic Dipole 0.0000007201 - Total Oscillator Strength 0.0038330609 - + Total Oscillator Strength 0.0038330608 + Electric Transition Dipole: - X -0.1335342 Y -0.0001387 Z -0.0056820 + X 0.1335342 Y 0.0001387 Z 0.0056820 Magnetic Transition Dipole (Length): - X -0.2508121 Y -0.0000775 Z -0.0111761 + X 0.2508121 Y 0.0000775 Z 0.0111761 Magnetic Transition Dipole * 1/c : - X -0.0018303 Y -0.0000006 Z -0.0000816 - Rotatory Strength (1E-40 esu**2cm**2): 15.8198331 + X 0.0018303 Y 0.0000006 Z 0.0000816 + Rotatory Strength (1E-40 esu**2cm**2): 15.8198328 GIAO Magnetic Trans. Dipole: - X -0.2085677 Y -0.0001004 Z -0.0092785 + X 0.2085677 Y 0.0001004 Z 0.0092785 GIAO Magnetic Trans. Dipole * 1/c: - X -0.0015220 Y -0.0000007 Z -0.0000677 - GIAO Rotatory Str.(1E-40 esu**2cm**2): 13.1552560 - - Occ. 6 a --- Virt. 12 a -0.05138 X - Occ. 7 a --- Virt. 11 a 0.08496 X - Occ. 8 a --- Virt. 11 a -0.79965 X - Occ. 9 a --- Virt. 10 a 0.09887 X - Occ. 9 a --- Virt. 12 a 0.58169 X + X 0.0015220 Y 0.0000007 Z 0.0000677 + GIAO Rotatory Str.(1E-40 esu**2cm**2): 13.1552558 + + Occ. 6 a --- Virt. 12 a 0.05138 X + Occ. 7 a --- Virt. 11 a -0.08496 X + Occ. 8 a --- Virt. 11 a 0.79965 X + Occ. 9 a --- Virt. 10 a -0.09887 X + Occ. 9 a --- Virt. 12 a -0.58169 X ---------------------------------------------------------------------------- - Root 5 singlet a 0.354929750 a.u. 9.6581 eV + Root 5 singlet a 0.354929753 a.u. 9.6581 eV ---------------------------------------------------------------------------- - Transition Moments X 0.25381 Y -0.00027 Z 0.01097 - Transition Moments XX -0.27884 XY -0.03906 XZ -0.00358 - Transition Moments YY -0.53314 YZ 0.88743 ZZ -0.20893 + Transition Moments X -0.25381 Y 0.00027 Z -0.01097 + Transition Moments XX 0.27884 XY 0.03906 XZ 0.00358 + Transition Moments YY 0.53314 YZ -0.88743 ZZ 0.20893 Dipole Oscillator Strength 0.0152715457 Electric Quadrupole 0.0000001948 Magnetic Dipole 0.0000015470 Total Oscillator Strength 0.0152732875 - + Electric Transition Dipole: - X 0.2538110 Y -0.0002705 Z 0.0109707 + X -0.2538110 Y 0.0002705 Z -0.0109707 Magnetic Transition Dipole (Length): - X -0.3500429 Y 0.0004089 Z -0.0155132 + X 0.3500429 Y -0.0004088 Z 0.0155132 Magnetic Transition Dipole * 1/c : - X -0.0025544 Y 0.0000030 Z -0.0001132 - Rotatory Strength (1E-40 esu**2cm**2): -41.9663662 + X 0.0025544 Y -0.0000030 Z 0.0001132 + Rotatory Strength (1E-40 esu**2cm**2): -41.9663661 GIAO Magnetic Trans. Dipole: - X -0.3762310 Y 0.0004538 Z -0.0166558 + X 0.3762310 Y -0.0004538 Z 0.0166558 GIAO Magnetic Trans. Dipole * 1/c: - X -0.0027455 Y 0.0000033 Z -0.0001215 - GIAO Rotatory Str.(1E-40 esu**2cm**2): -45.1059443 - - Occ. 7 a --- Virt. 11 a -0.09981 X - Occ. 8 a --- Virt. 11 a -0.59779 X - Occ. 9 a --- Virt. 10 a -0.12398 X - Occ. 9 a --- Virt. 12 a -0.78422 X + X 0.0027455 Y -0.0000033 Z 0.0001215 + GIAO Rotatory Str.(1E-40 esu**2cm**2): -45.1059447 + + Occ. 7 a --- Virt. 11 a 0.09981 X + Occ. 8 a --- Virt. 11 a 0.59779 X + Occ. 9 a --- Virt. 10 a 0.12398 X + Occ. 9 a --- Virt. 12 a 0.78422 X ---------------------------------------------------------------------------- - Root 6 singlet a 0.374514394 a.u. 10.1911 eV + Root 6 singlet a 0.374514393 a.u. 10.1911 eV ---------------------------------------------------------------------------- - Transition Moments X -0.02419 Y 0.05091 Z 0.54567 - Transition Moments XX -0.02775 XY -0.08327 XZ 0.31164 - Transition Moments YY -0.00003 YZ -0.00372 ZZ 0.02739 - Dipole Oscillator Strength 0.0751346520 + Transition Moments X 0.02419 Y -0.05091 Z -0.54567 + Transition Moments XX 0.02775 XY 0.08327 XZ -0.31164 + Transition Moments YY 0.00003 YZ 0.00372 ZZ -0.02739 + Dipole Oscillator Strength 0.0751346546 Electric Quadrupole 0.0000000293 Magnetic Dipole 0.0000015666 - Total Oscillator Strength 0.0751362479 - + Total Oscillator Strength 0.0751362505 + Electric Transition Dipole: - X -0.0241918 Y 0.0509113 Z 0.5456657 + X 0.0241918 Y -0.0509113 Z -0.5456657 Magnetic Transition Dipole (Length): - X -0.0007649 Y -0.3432487 Z 0.0029572 + X 0.0007649 Y 0.3432487 Z -0.0029572 Magnetic Transition Dipole * 1/c : - X -0.0000056 Y -0.0025048 Z 0.0000216 - Rotatory Strength (1E-40 esu**2cm**2): -7.4692643 + X 0.0000056 Y 0.0025048 Z -0.0000216 + Rotatory Strength (1E-40 esu**2cm**2): -7.4692584 GIAO Magnetic Trans. Dipole: - X -0.0005358 Y -0.3521372 Z -0.0037810 + X 0.0005358 Y 0.3521372 Z 0.0037810 GIAO Magnetic Trans. Dipole * 1/c: - X -0.0000039 Y -0.0025697 Z -0.0000276 - GIAO Rotatory Str.(1E-40 esu**2cm**2): -9.4186637 - - Occ. 5 a --- Virt. 10 a 0.42873 X - Occ. 5 a --- Virt. 12 a -0.13475 X - Occ. 7 a --- Virt. 10 a -0.87910 X - Occ. 7 a --- Virt. 10 a 0.05603 Y - Occ. 7 a --- Virt. 12 a 0.06943 X - Occ. 8 a --- Virt. 10 a -0.12870 X - Occ. 8 a --- Virt. 12 a -0.05337 X + X 0.0000039 Y 0.0025697 Z 0.0000276 + GIAO Rotatory Str.(1E-40 esu**2cm**2): -9.4186583 + + Occ. 5 a --- Virt. 10 a -0.42873 X + Occ. 5 a --- Virt. 12 a 0.13475 X + Occ. 7 a --- Virt. 10 a 0.87910 X + Occ. 7 a --- Virt. 10 a -0.05603 Y + Occ. 7 a --- Virt. 12 a -0.06943 X + Occ. 8 a --- Virt. 10 a 0.12870 X + Occ. 8 a --- Virt. 12 a 0.05337 X ---------------------------------------------------------------------------- - Root 7 singlet a 0.379861231 a.u. 10.3366 eV + Root 7 singlet a 0.379861234 a.u. 10.3366 eV ---------------------------------------------------------------------------- Transition Moments X -0.01296 Y -0.38389 Z 0.29705 Transition Moments XX 0.03820 XY 0.29943 XZ -0.43286 Transition Moments YY -0.00048 YZ 0.01378 ZZ -0.03900 - Dipole Oscillator Strength 0.0597089669 + Dipole Oscillator Strength 0.0597089627 Electric Quadrupole 0.0000000813 Magnetic Dipole 0.0000007013 - Total Oscillator Strength 0.0597097495 - + Total Oscillator Strength 0.0597097453 + Electric Transition Dipole: X -0.0129614 Y -0.3838883 Z 0.2970541 Magnetic Transition Dipole (Length): - X -0.0041777 Y -0.2073427 Z 0.0948291 + X -0.0041777 Y -0.2073426 Z 0.0948291 Magnetic Transition Dipole * 1/c : X -0.0000305 Y -0.0015131 Z 0.0006920 - Rotatory Strength (1E-40 esu**2cm**2): 50.8319982 + Rotatory Strength (1E-40 esu**2cm**2): 50.8319933 GIAO Magnetic Trans. Dipole: X -0.0021157 Y -0.2497383 Z 0.0488422 GIAO Magnetic Trans. Dipole * 1/c: X -0.0000154 Y -0.0018224 Z 0.0003564 - GIAO Rotatory Str.(1E-40 esu**2cm**2): 52.0520600 - + GIAO Rotatory Str.(1E-40 esu**2cm**2): 52.0520566 + Occ. 7 a --- Virt. 10 a -0.08243 X Occ. 8 a --- Virt. 10 a 0.14219 X Occ. 8 a --- Virt. 12 a 0.96493 X Occ. 9 a --- Virt. 11 a 0.19269 X ---------------------------------------------------------------------------- - Root 8 singlet a 0.411461111 a.u. 11.1964 eV + Root 8 singlet a 0.411461110 a.u. 11.1964 eV ---------------------------------------------------------------------------- - Transition Moments X 0.12695 Y -0.00016 Z 0.00609 - Transition Moments XX -0.15344 XY -0.02039 XZ -0.02794 - Transition Moments YY -0.33571 YZ 0.45965 ZZ 0.47649 - Dipole Oscillator Strength 0.0044312989 + Transition Moments X -0.12695 Y 0.00016 Z -0.00609 + Transition Moments XX 0.15344 XY 0.02039 XZ 0.02794 + Transition Moments YY 0.33571 YZ -0.45965 ZZ -0.47649 + Dipole Oscillator Strength 0.0044312982 Electric Quadrupole 0.0000001462 Magnetic Dipole 0.0000020501 - Total Oscillator Strength 0.0044334952 - + Total Oscillator Strength 0.0044334945 + Electric Transition Dipole: - X 0.1269541 Y -0.0001604 Z 0.0060934 + X -0.1269541 Y 0.0001604 Z -0.0060934 Magnetic Transition Dipole (Length): - X 0.3742630 Y -0.0004376 Z 0.0166002 + X -0.3742630 Y 0.0004376 Z -0.0166002 Magnetic Transition Dipole * 1/c : - X 0.0027311 Y -0.0000032 Z 0.0001211 - Rotatory Strength (1E-40 esu**2cm**2): 22.4484267 + X -0.0027311 Y 0.0000032 Z -0.0001211 + Rotatory Strength (1E-40 esu**2cm**2): 22.4484255 GIAO Magnetic Trans. Dipole: - X 0.3966087 Y -0.0004359 Z 0.0175811 + X -0.3966087 Y 0.0004359 Z -0.0175811 GIAO Magnetic Trans. Dipole * 1/c: - X 0.0028942 Y -0.0000032 Z 0.0001283 - GIAO Rotatory Str.(1E-40 esu**2cm**2): 23.7886987 - - Occ. 6 a --- Virt. 10 a -0.97885 X - Occ. 6 a --- Virt. 12 a 0.11614 X - Occ. 7 a --- Virt. 11 a -0.15734 X + X -0.0028942 Y 0.0000032 Z -0.0001283 + GIAO Rotatory Str.(1E-40 esu**2cm**2): 23.7886972 + + Occ. 6 a --- Virt. 10 a 0.97885 X + Occ. 6 a --- Virt. 12 a -0.11614 X + Occ. 7 a --- Virt. 11 a 0.15734 X ---------------------------------------------------------------------------- - Root 9 singlet a 0.434876215 a.u. 11.8336 eV + Root 9 singlet a 0.434876218 a.u. 11.8336 eV ---------------------------------------------------------------------------- - Transition Moments X 0.22059 Y -0.00031 Z 0.00988 - Transition Moments XX -0.12752 XY -0.00110 XZ -0.01815 - Transition Moments YY -0.03661 YZ 0.02959 ZZ 0.27661 - Dipole Oscillator Strength 0.0141359488 + Transition Moments X -0.22059 Y 0.00031 Z -0.00988 + Transition Moments XX 0.12752 XY 0.00110 XZ 0.01815 + Transition Moments YY 0.03661 YZ -0.02959 ZZ -0.27661 + Dipole Oscillator Strength 0.0141359495 Electric Quadrupole 0.0000000202 Magnetic Dipole 0.0000006517 - Total Oscillator Strength 0.0141366206 - + Total Oscillator Strength 0.0141366213 + Electric Transition Dipole: - X 0.2205920 Y -0.0003132 Z 0.0098784 + X -0.2205920 Y 0.0003132 Z -0.0098784 Magnetic Transition Dipole (Length): - X -0.2052500 Y -0.0002180 Z -0.0090698 + X 0.2052499 Y 0.0002180 Z 0.0090698 Magnetic Transition Dipole * 1/c : - X -0.0014978 Y -0.0000016 Z -0.0000662 - Rotatory Strength (1E-40 esu**2cm**2): -21.3879357 + X 0.0014978 Y 0.0000016 Z 0.0000662 + Rotatory Strength (1E-40 esu**2cm**2): -21.3879350 GIAO Magnetic Trans. Dipole: - X -0.1770445 Y -0.0001893 Z -0.0078410 + X 0.1770445 Y 0.0001893 Z 0.0078410 GIAO Magnetic Trans. Dipole * 1/c: - X -0.0012920 Y -0.0000014 Z -0.0000572 - GIAO Rotatory Str.(1E-40 esu**2cm**2): -18.4488826 - - Occ. 5 a --- Virt. 11 a -0.05512 X - Occ. 6 a --- Virt. 10 a 0.15719 X - Occ. 7 a --- Virt. 11 a -0.97572 X - Occ. 9 a --- Virt. 12 a 0.12259 X + X 0.0012920 Y 0.0000014 Z 0.0000572 + GIAO Rotatory Str.(1E-40 esu**2cm**2): -18.4488821 + + Occ. 5 a --- Virt. 11 a 0.05512 X + Occ. 6 a --- Virt. 10 a -0.15719 X + Occ. 7 a --- Virt. 11 a 0.97572 X + Occ. 9 a --- Virt. 12 a -0.12259 X ---------------------------------------------------------------------------- - Root 10 singlet a 0.472741313 a.u. 12.8640 eV + Root 10 singlet a 0.472741315 a.u. 12.8640 eV ---------------------------------------------------------------------------- Transition Moments X 0.01347 Y -0.10461 Z -0.30509 Transition Moments XX 0.01049 XY 0.09612 XZ -0.11844 Transition Moments YY -0.00044 YZ 0.00452 ZZ -0.01062 - Dipole Oscillator Strength 0.0328407728 + Dipole Oscillator Strength 0.0328407766 Electric Quadrupole 0.0000000132 Magnetic Dipole 0.0000008792 - Total Oscillator Strength 0.0328416652 - + Total Oscillator Strength 0.0328416690 + Electric Transition Dipole: X 0.0134730 Y -0.1046115 Z -0.3050871 Magnetic Transition Dipole (Length): X 0.0019149 Y -0.2241654 Z -0.0462122 Magnetic Transition Dipole * 1/c : X 0.0000140 Y -0.0016358 Z -0.0003372 - Rotatory Strength (1E-40 esu**2cm**2): 17.7147502 + Rotatory Strength (1E-40 esu**2cm**2): 17.7147498 GIAO Magnetic Trans. Dipole: X 0.0007231 Y -0.1721553 Z -0.0182541 GIAO Magnetic Trans. Dipole * 1/c: X 0.0000053 Y -0.0012563 Z -0.0001332 - GIAO Rotatory Str.(1E-40 esu**2cm**2): 11.1207487 - + GIAO Rotatory Str.(1E-40 esu**2cm**2): 11.1207486 + Occ. 5 a --- Virt. 10 a 0.31188 X Occ. 5 a --- Virt. 12 a 0.06832 X Occ. 7 a --- Virt. 10 a 0.21217 X Occ. 7 a --- Virt. 12 a 0.91849 X Occ. 9 a --- Virt. 11 a -0.06292 X - + Target root = 1 Target symmetry = none - Ground state energy = -151.487032663392 - Excitation energy = 0.206366065557 - Excited state energy = -151.280666597835 - + Ground state energy = -151.487032663423 + Excitation energy = 0.206366065135 + Excited state energy = -151.280666598289 + + stored tddft:energy -151.28066659828855 + + Task times cpu: 32.6s wall: 33.7s + - Task times cpu: 51.6s wall: 51.9s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -2805,44 +2821,50 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 7008 7008 2.09e+06 8.33e+05 7.74e+05 4232 0 5232 -number of processes/call 1.03e+00 1.08e+00 1.12e+00 0.00e+00 0.00e+00 -bytes total: 1.08e+09 1.22e+08 5.35e+08 5.78e+03 0.00e+00 4.19e+04 -bytes remote: 2.26e+07 1.34e+07 1.45e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 20086376 bytes - +calls: 6274 6274 1.67e+06 8.33e+05 7.14e+05 4232 0 1721 +number of processes/call 2.20e+12 -1.03e+13 -5.16e+12 0.00e+00 0.00e+00 +bytes total: 6.33e+08 1.14e+08 4.99e+08 5.78e+03 0.00e+00 1.38e+04 +bytes remote: 1.05e+08 1.34e+07 2.85e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 19993952 bytes + MA_summarize_allocated_blocks: starting scan ... -heap block 'schwarz: shells', handle 70, address 0xc48d210: +heap block 'schwarz: shells', handle 1, address 0xf4aff50: type of elements: integer number of elements: 11 - address of client space: 0xc48d280 - index for client space: 7391117 + address of client space: 0xf4affc0 + index for client space: 9297161 total number of bytes: 208 -heap block 'schwarz: atoms', handle 69, address 0xc48d178: +heap block 'schwarz: atoms', handle 0, address 0xf4afeb8: type of elements: integer number of elements: 1 - address of client space: 0xc48d200 - index for client space: 7391101 + address of client space: 0xf4aff40 + index for client space: 9297145 total number of bytes: 152 -MA_summarize_allocated_blocks: scan completed: 2 heap blocks, 0 stack blocks +heap block 'gridpts', handle 70, address 0xf4b0a28: + type of elements: double precision + number of elements: 6291456 + address of client space: 0xf4b0a80 + index for client space: 9297519 + total number of bytes: 50331744 +MA_summarize_allocated_blocks: scan completed: 3 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 2 0 - maximum number of blocks 23 61 - current total bytes 360 0 - maximum total bytes 2855760 22511560 - maximum total K-bytes 2856 22512 - maximum total M-bytes 3 23 - - + current number of blocks 3 0 + maximum number of blocks 24 63 + current total bytes 50332104 0 + maximum total bytes 53187552 22511544 + maximum total K-bytes 53188 22512 + maximum total M-bytes 54 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 @@ -2850,26 +2872,26 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + 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, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. 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. + 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. - Total times cpu: 112.3s wall: 112.9s + Total times cpu: 77.9s wall: 86.3s diff --git a/QA/tests/li3-c2v/li3-c2v.out b/QA/tests/li3-c2v/li3-c2v.out index 6f0b15158e..b71256e9f5 100644 --- a/QA/tests/li3-c2v/li3-c2v.out +++ b/QA/tests/li3-c2v/li3-c2v.out @@ -1,4 +1,5 @@ - argument 1 = li3-c2v.nw + argument 1 = /home/edo/park/nwchem.last/QA/tests/li3-c2v/li3-c2v.nw + NWChem w/ OpenMP: maximum threads = 4 @@ -35,7 +36,7 @@ TASK dft property - Northwest Computational Chemistry Package (NWChem) 6.5 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -43,7 +44,7 @@ TASK dft property Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2014 + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -68,20 +69,21 @@ TASK dft property Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Tue Sep 2 15:23:57 2014 + hostname = lagrange + program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem + date = Mon Mar 18 17:03:00 2019 - compiled = Sat_Aug_30_06:49:11_2014 - source = /home/niri/nwchem/nwchem-6.5 - nwchem branch = 6.5 - nwchem revision = 26025 - ga revision = 10501 - input = li3-c2v.nw + 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/li3-c2v/li3-c2v.nw prefix = li3-c2v. data base = ./li3-c2v.db status = startup - nproc = 4 + nproc = 2 time left = -1s @@ -89,10 +91,10 @@ TASK dft property Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes + heap = 13107194 doubles = 100.0 Mbytes + stack = 13107199 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -124,6 +126,8 @@ TASK dft property cluster 2: 3 Connecting clusters 1 2 via atoms 1 3 r = 3.11 autoz: regenerating connections with new bonds + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" @@ -197,9 +201,10 @@ TASK dft property - library name resolved from: environment - library file name is: - + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library Basis "ao basis" -> "" (spherical) ----- Li (Lithium) @@ -271,9 +276,9 @@ TASK dft property Maximum number of iterations: 30 AO basis - number of functions: 42 number of shells: 24 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -300,7 +305,7 @@ TASK dft property 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): 10 stored Fock matrices. @@ -312,11 +317,11 @@ TASK dft property Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess @@ -333,62 +338,50 @@ TASK dft property HOMO = -0.045618 LUMO = -0.030597 - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 - - Integral file = ./li3-c2v.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 16989 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 3.538D+04 #integrals = 1.553D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 Grid_pts file = ./li3-c2v.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 90605 + Max. records in memory = 13 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.69 12690404 + Heap Space remaining (MW): 6.65 6652906 Stack Space remaining (MW): 13.11 13106692 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -22.4405258089 -2.73D+01 1.66D-02 1.91D-02 0.3 + d= 0,ls=0.0,diis 1 -22.4405258256 -2.73D+01 1.66D-02 1.91D-02 0.5 2.96D-03 1.82D-02 - d= 0,ls=0.0,diis 2 -22.4507477953 -1.02D-02 2.76D-03 5.88D-04 0.5 + d= 0,ls=0.0,diis 2 -22.4507478253 -1.02D-02 2.76D-03 5.88D-04 0.6 1.40D-03 4.82D-04 - d= 0,ls=0.0,diis 3 -22.4517579429 -1.01D-03 1.39D-03 1.46D-04 0.6 + d= 0,ls=0.0,diis 3 -22.4517579812 -1.01D-03 1.39D-03 1.46D-04 0.9 4.09D-04 9.13D-05 - d= 0,ls=0.0,diis 4 -22.4520894409 -3.31D-04 3.85D-04 3.70D-06 0.8 + d= 0,ls=0.0,diis 4 -22.4520894832 -3.32D-04 3.85D-04 3.70D-06 1.1 2.40D-04 8.68D-06 - d= 0,ls=0.0,diis 5 -22.4521493040 -5.99D-05 3.29D-04 1.74D-06 0.9 + d= 0,ls=0.0,diis 5 -22.4521493461 -5.99D-05 3.29D-04 1.74D-06 1.2 1.32D-04 9.22D-07 Resetting Diis - d= 0,ls=0.0,diis 6 -22.4521655524 -1.62D-05 6.27D-05 5.49D-08 1.1 + d= 0,ls=0.0,diis 6 -22.4521655944 -1.62D-05 6.27D-05 5.49D-08 1.4 4.76D-05 9.74D-08 - d= 0,ls=0.0,diis 7 -22.4521665556 -1.00D-06 1.53D-05 8.95D-09 1.2 + d= 0,ls=0.0,diis 7 -22.4521665977 -1.00D-06 1.53D-05 8.95D-09 1.6 1.13D-05 1.14D-08 - d= 0,ls=0.0,diis 8 -22.4521666521 -9.65D-08 1.46D-05 2.43D-09 1.4 - 1.12D-05 3.26D-09 - d= 0,ls=0.0,diis 9 -22.4521666949 -4.28D-08 3.18D-06 1.24D-10 1.5 + d= 0,ls=0.0,diis 8 -22.4521666942 -9.65D-08 1.46D-05 2.43D-09 1.8 + 1.12D-05 3.25D-09 + d= 0,ls=0.0,diis 9 -22.4521667370 -4.28D-08 3.18D-06 1.24D-10 1.9 2.29D-06 1.59D-10 - Total DFT energy = -22.452166694894 - One electron energy = -38.981607520823 - Coulomb energy = 17.192235329328 - Exchange-Corr. energy = -5.483860564347 + Total DFT energy = -22.452166736996 + One electron energy = -38.981607516428 + Coulomb energy = 17.192235269898 + Exchange-Corr. energy = -5.483860551414 Nuclear repulsion energy = 4.821066060948 - Numeric. integr. density = 9.000000013038 + Numeric. integr. density = 9.000000022635 - Total iterative time = 1.4s + Total iterative time = 1.6s @@ -396,330 +389,798 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-2.029661D+00 - MO Center= -1.1D-17, -1.8D-05, 9.3D-01, r^2= 2.0D+00 + MO Center= 5.8D-11, -6.5D-07, 9.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.453976 1 Li s 16 0.453982 2 Li s - 1 0.172951 1 Li s 15 0.172953 2 Li s - 3 0.162140 1 Li s 17 0.162143 2 Li s + 2 0.453979 1 Li s 16 0.453979 2 Li s + 1 0.172952 1 Li s 15 0.172952 2 Li s + 3 0.162142 1 Li s 17 0.162142 2 Li s Vector 2 Occ=1.000000D+00 E=-2.029297D+00 - MO Center= -3.9D-17, 1.8D-05, 9.3D-01, r^2= 2.0D+00 + MO Center= 3.8D-11, 6.5D-07, 9.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.454116 1 Li s 16 -0.454110 2 Li s - 1 0.173043 1 Li s 15 -0.173041 2 Li s - 3 0.162483 1 Li s 17 -0.162481 2 Li s + 2 0.454113 1 Li s 16 -0.454113 2 Li s + 1 0.173042 1 Li s 15 -0.173042 2 Li s + 3 0.162482 1 Li s 17 -0.162482 2 Li s Vector 3 Occ=1.000000D+00 E=-2.013835D+00 - MO Center= -2.7D-17, 8.2D-11, -1.9D+00, r^2= 1.3D-01 + MO Center= -6.8D-12, 3.3D-11, -1.9D+00, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.642323 3 Li s 29 0.244708 3 Li s 31 0.229399 3 Li s Vector 4 Occ=1.000000D+00 E=-1.709148D-01 - MO Center= -1.5D-15, -3.2D-08, 1.5D-01, r^2= 5.2D+00 + MO Center= -7.4D-09, -3.4D-08, 1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.264262 3 Li s 4 0.258106 1 Li s 18 0.258106 2 Li s 33 0.176218 3 Li s 5 0.151218 1 Li s 19 0.151218 2 Li s + 2 -0.093705 1 Li s 16 -0.093705 2 Li s + 10 -0.087097 1 Li py 24 0.087097 2 Li py Vector 5 Occ=1.000000D+00 E=-1.112047D-01 - MO Center= -1.7D-15, -3.2D-08, -1.1D-01, r^2= 9.8D+00 + MO Center= -1.9D-09, -2.7D-08, -1.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.520412 3 Li s 32 0.311469 3 Li s - 11 -0.237045 1 Li pz 25 -0.237045 2 Li pz + 11 -0.237046 1 Li pz 25 -0.237046 2 Li pz 5 -0.234422 1 Li s 19 -0.234422 2 Li s + 4 -0.140174 1 Li s 18 -0.140174 2 Li s + 30 -0.096577 3 Li s 31 -0.092341 3 Li s - Vector 6 Occ=0.000000D+00 E=-5.919657D-02 - MO Center= 6.0D-16, 7.0D-09, 2.1D-01, r^2= 1.0D+01 + Vector 6 Occ=0.000000D+00 E=-5.919655D-02 + MO Center= -2.8D-09, 2.9D-08, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.662535 1 Li s 19 -0.662535 2 Li s - 38 0.288401 3 Li py 4 0.205745 1 Li s - 18 -0.205745 2 Li s + 5 0.662532 1 Li s 19 -0.662532 2 Li s + 38 0.288402 3 Li py 4 0.205744 1 Li s + 18 -0.205744 2 Li s 10 0.101886 1 Li py + 24 0.101886 2 Li py 2 -0.076709 1 Li s + 16 0.076709 2 Li s 3 -0.065066 1 Li s Vector 7 Occ=0.000000D+00 E=-3.905200D-02 - MO Center= 2.3D-15, -1.8D-08, 4.9D-02, r^2= 7.5D+00 + MO Center= 1.4D-08, -8.9D-09, 4.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.411168 1 Li px 23 0.411168 2 Li px - 37 0.409413 3 Li px + 37 0.409413 3 Li px 6 0.070284 1 Li px + 20 0.070284 2 Li px 34 0.061045 3 Li px Vector 8 Occ=0.000000D+00 E=-2.982175D-02 - MO Center= 4.0D-16, -3.6D-08, -1.0D+00, r^2= 1.0D+01 + MO Center= -1.0D-09, -1.9D-08, -1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.510622 3 Li s 39 -0.501162 3 Li pz + 33 0.510622 3 Li s 39 -0.501163 3 Li pz 11 0.337347 1 Li pz 25 0.337347 2 Li pz + 10 0.128091 1 Li py 24 -0.128091 2 Li py + 5 0.106674 1 Li s 19 0.106674 2 Li s + 36 -0.090227 3 Li pz 4 -0.078237 1 Li s - Vector 9 Occ=0.000000D+00 E=-8.633532D-03 - MO Center= 1.9D-16, 4.2D-07, 1.9D-01, r^2= 1.1D+01 + Vector 9 Occ=0.000000D+00 E=-8.633516D-03 + MO Center= -2.5D-09, 2.2D-07, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.633890 3 Li py 5 -0.495765 1 Li s - 19 0.495764 2 Li s 11 -0.421369 1 Li pz - 25 0.421369 2 Li pz + 38 0.633889 3 Li py 5 -0.495762 1 Li s + 19 0.495762 2 Li s 11 -0.421370 1 Li pz + 25 0.421370 2 Li pz 4 -0.112415 1 Li s + 18 0.112415 2 Li s 35 0.080814 3 Li py + 10 -0.072845 1 Li py 24 -0.072845 2 Li py - Vector 10 Occ=0.000000D+00 E=-5.965927D-03 - MO Center= -1.4D-16, -3.6D-07, 5.8D-01, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-5.965920D-03 + MO Center= 1.9D-10, -1.9D-07, 5.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.531636 1 Li py 24 -0.531636 2 Li py 5 0.433437 1 Li s 19 0.433437 2 Li s - 33 -0.299809 3 Li s 11 -0.169931 1 Li pz + 33 -0.299808 3 Li s 11 -0.169931 1 Li pz 25 -0.169931 2 Li pz 39 0.164255 3 Li pz + 32 -0.112483 3 Li s 7 0.096342 1 Li py - Vector 11 Occ=0.000000D+00 E= 2.137839D-02 - MO Center= 1.7D-15, 8.7D-09, -9.9D-01, r^2= 8.8D+00 + Vector 11 Occ=0.000000D+00 E= 2.137837D-02 + MO Center= 4.9D-09, 1.2D-08, -9.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.959613 3 Li px 9 -0.446712 1 Li px - 23 -0.446712 2 Li px + 23 -0.446712 2 Li px 34 0.094666 3 Li px + 6 -0.051850 1 Li px 20 -0.051850 2 Li px Vector 12 Occ=0.000000D+00 E= 3.987136D-02 - MO Center= -1.3D-15, 9.5D-09, 9.3D-01, r^2= 8.6D+00 + MO Center= 9.7D-09, -3.0D-09, 9.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.907159 1 Li px 23 -0.907159 2 Li px + 6 0.087914 1 Li px 20 -0.087914 2 Li px - Vector 13 Occ=0.000000D+00 E= 7.671146D-02 - MO Center= 2.4D-16, 6.8D-09, -1.4D-01, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E= 7.671143D-02 + MO Center= 1.9D-10, 1.6D-08, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.045068 3 Li py 11 1.001195 1 Li pz - 25 -1.001195 2 Li pz 10 -0.485237 1 Li py - 24 -0.485237 2 Li py + 38 1.045070 3 Li py 11 1.001197 1 Li pz + 25 -1.001197 2 Li pz 10 -0.485233 1 Li py + 24 -0.485233 2 Li py 5 0.082931 1 Li s + 19 -0.082931 2 Li s 4 -0.070238 1 Li s + 18 0.070238 2 Li s 8 0.068188 1 Li pz - Vector 14 Occ=0.000000D+00 E= 8.276008D-02 - MO Center= -1.1D-15, -2.7D-07, 8.1D-01, r^2= 1.3D+01 + Vector 14 Occ=0.000000D+00 E= 8.276012D-02 + MO Center= -4.5D-09, -2.2D-07, 8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.417648 1 Li s 18 1.417648 2 Li s - 5 -1.153676 1 Li s 19 -1.153676 2 Li s - 32 0.941378 3 Li s 10 0.376391 1 Li py - 24 -0.376391 2 Li py 33 -0.291672 3 Li s - 11 0.196443 1 Li pz 25 0.196443 2 Li pz + 4 1.417673 1 Li s 18 1.417673 2 Li s + 5 -1.153744 1 Li s 19 -1.153744 2 Li s + 32 0.941290 3 Li s 10 0.376401 1 Li py + 24 -0.376401 2 Li py 33 -0.291506 3 Li s + 11 0.196470 1 Li pz 25 0.196470 2 Li pz - Vector 15 Occ=0.000000D+00 E= 8.556355D-02 - MO Center= -3.9D-16, 2.6D-08, -1.8D+00, r^2= 1.6D+01 + Vector 15 Occ=0.000000D+00 E= 8.556324D-02 + MO Center= -2.2D-09, -4.1D-08, -1.8D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.100016 3 Li s 32 -1.704144 3 Li s - 5 -1.267858 1 Li s 19 -1.267858 2 Li s - 39 0.953103 3 Li pz 4 0.480819 1 Li s - 18 0.480819 2 Li s 11 0.466622 1 Li pz - 25 0.466622 2 Li pz 31 0.181239 3 Li s + 33 3.100040 3 Li s 32 -1.704187 3 Li s + 5 -1.267802 1 Li s 19 -1.267802 2 Li s + 39 0.953117 3 Li pz 4 0.480742 1 Li s + 18 0.480742 2 Li s 11 0.466618 1 Li pz + 25 0.466618 2 Li pz 31 0.181243 3 Li s - Vector 16 Occ=0.000000D+00 E= 8.696917D-02 - MO Center= 2.7D-16, 2.5D-07, 1.1D+00, r^2= 1.8D+01 + Vector 16 Occ=0.000000D+00 E= 8.696955D-02 + MO Center= -1.0D-09, 2.7D-07, 1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.067543 1 Li s 19 -3.067543 2 Li s - 4 -1.031880 1 Li s 18 1.031880 2 Li s - 10 -1.018129 1 Li py 24 -1.018129 2 Li py - 38 -0.490524 3 Li py 11 -0.322194 1 Li pz - 25 0.322194 2 Li pz + 5 3.067532 1 Li s 19 -3.067532 2 Li s + 4 -1.031891 1 Li s 18 1.031891 2 Li s + 10 -1.018116 1 Li py 24 -1.018116 2 Li py + 38 -0.490516 3 Li py 11 -0.322187 1 Li pz + 25 0.322187 2 Li pz 3 0.117339 1 Li s - Vector 17 Occ=0.000000D+00 E= 1.302317D-01 - MO Center= -1.9D-15, 1.6D-08, -5.3D-01, r^2= 9.4D+00 + Vector 17 Occ=0.000000D+00 E= 1.302318D-01 + MO Center= 1.4D-09, -6.0D-10, -5.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.979882 3 Li pz 33 1.544029 3 Li s - 11 1.137397 1 Li pz 25 1.137397 2 Li pz - 32 1.111838 3 Li s 5 -0.865587 1 Li s - 19 -0.865587 2 Li s 4 -0.434432 1 Li s - 18 -0.434432 2 Li s 10 0.381656 1 Li py + 39 1.979877 3 Li pz 33 1.544014 3 Li s + 11 1.137395 1 Li pz 25 1.137395 2 Li pz + 32 1.111845 3 Li s 5 -0.865579 1 Li s + 19 -0.865579 2 Li s 4 -0.434437 1 Li s + 18 -0.434437 2 Li s 10 0.381654 1 Li py - Vector 18 Occ=0.000000D+00 E= 1.648310D-01 - MO Center= -6.5D-16, -1.9D-10, 7.1D-01, r^2= 9.5D+00 + Vector 18 Occ=0.000000D+00 E= 1.648315D-01 + MO Center= 1.6D-11, 2.7D-09, 7.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.199265 1 Li py 24 2.199265 2 Li py - 5 -1.748880 1 Li s 19 1.748880 2 Li s - 4 -1.633926 1 Li s 18 1.633926 2 Li s - 38 0.642413 3 Li py 11 0.375014 1 Li pz - 25 -0.375014 2 Li pz 3 0.179495 1 Li s + 10 2.199271 1 Li py 24 2.199271 2 Li py + 5 -1.748901 1 Li s 19 1.748901 2 Li s + 4 -1.633919 1 Li s 18 1.633919 2 Li s + 38 0.642417 3 Li py 11 0.375015 1 Li pz + 25 -0.375015 2 Li pz 3 0.179494 1 Li s - Vector 19 Occ=0.000000D+00 E= 5.102892D-01 - MO Center= 5.7D-18, -2.5D-07, 8.8D-01, r^2= 4.8D+00 + Vector 19 Occ=0.000000D+00 E= 5.102891D-01 + MO Center= -9.2D-10, -4.4D-08, 8.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.680389 1 Li py 21 -0.680389 2 Li py 10 -0.456629 1 Li py 24 0.456629 2 Li py 8 -0.334376 1 Li pz 22 -0.334376 2 Li pz 39 -0.249230 3 Li pz 32 -0.155538 3 Li s + 36 0.120971 3 Li pz 5 0.072927 1 Li s + + Vector 20 Occ=0.000000D+00 E= 5.152523D-01 + MO Center= -8.1D-09, 4.7D-07, 9.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.748401 1 Li px 20 -0.748401 2 Li px + 9 -0.498098 1 Li px 23 0.498098 2 Li px + 12 0.032238 1 Li px 26 -0.032238 2 Li px + + Vector 21 Occ=0.000000D+00 E= 5.177879D-01 + MO Center= -1.1D-08, -4.7D-07, 9.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.749378 1 Li px 20 0.749378 2 Li px + 9 -0.335109 1 Li px 23 -0.335109 2 Li px + 37 0.096175 3 Li px 34 0.055355 3 Li px + 12 0.032223 1 Li px 26 0.032223 2 Li px + + Vector 22 Occ=0.000000D+00 E= 5.189777D-01 + MO Center= 4.7D-09, 1.7D-07, 4.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.668437 1 Li pz 22 -0.668437 2 Li pz + 11 -0.644969 1 Li pz 25 0.644969 2 Li pz + 38 -0.555607 3 Li py 35 0.459251 3 Li py + 5 0.283234 1 Li s 19 -0.283234 2 Li s + 7 -0.113166 1 Li py 21 -0.113166 2 Li py + + Vector 23 Occ=0.000000D+00 E= 5.226531D-01 + MO Center= 7.8D-09, -9.6D-08, -1.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.087519 3 Li s 39 1.037351 3 Li pz + 11 0.669053 1 Li pz 25 0.669054 2 Li pz + 36 -0.666777 3 Li pz 5 -0.584439 1 Li s + 19 -0.584439 2 Li s 8 -0.547010 1 Li pz + 22 -0.547010 2 Li pz 10 0.288288 1 Li py + + Vector 24 Occ=0.000000D+00 E= 5.268253D-01 + MO Center= 1.5D-09, -1.3D-09, -1.9D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.058537 3 Li px 37 -0.564148 3 Li px + 9 0.098914 1 Li px 23 0.098914 2 Li px + 40 0.045404 3 Li px 6 -0.042573 1 Li px + 20 -0.042573 2 Li px + + Vector 25 Occ=0.000000D+00 E= 5.372306D-01 + MO Center= -4.4D-10, -7.2D-09, -1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.962139 3 Li py 38 -0.521673 3 Li py + 8 -0.319134 1 Li pz 22 0.319134 2 Li pz + 5 0.271614 1 Li s 19 -0.271614 2 Li s + 11 0.125189 1 Li pz 25 -0.125189 2 Li pz + 7 0.094717 1 Li py 21 0.094717 2 Li py + + Vector 26 Occ=0.000000D+00 E= 5.515431D-01 + MO Center= 1.3D-09, -8.4D-09, 9.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.056714 1 Li s 19 -1.056714 2 Li s + 10 -0.999938 1 Li py 24 -0.999938 2 Li py + 7 0.741109 1 Li py 21 0.741109 2 Li py + 4 0.166587 1 Li s 11 -0.166835 1 Li pz + 18 -0.166587 2 Li s 25 0.166835 2 Li pz + + Vector 27 Occ=0.000000D+00 E= 5.819916D-01 + MO Center= 9.3D-10, -2.1D-08, -7.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.853277 3 Li pz 39 -0.584518 3 Li pz + 8 -0.416802 1 Li pz 22 -0.416802 2 Li pz + 7 -0.293432 1 Li py 21 0.293432 2 Li py + 4 0.251517 1 Li s 18 0.251517 2 Li s + 33 -0.249033 3 Li s 32 0.245097 3 Li s + + Vector 28 Occ=0.000000D+00 E= 1.435194D+00 + MO Center= -1.0D-10, 2.2D-06, -1.1D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.664298 3 Li s 30 -1.039780 3 Li s + 32 -1.004020 3 Li s 3 0.715056 1 Li s + 17 0.715051 2 Li s 2 -0.453480 1 Li s + 16 -0.453477 2 Li s 33 0.423533 3 Li s + 4 -0.358532 1 Li s 18 -0.358528 2 Li s + + Vector 29 Occ=0.000000D+00 E= 1.436234D+00 + MO Center= -1.0D-09, -2.1D-06, 9.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.438893 1 Li s 17 -1.438895 2 Li s + 4 -1.169962 1 Li s 18 1.169963 2 Li s + 2 -0.872802 1 Li s 16 0.872803 2 Li s + 10 0.366980 1 Li py 24 0.366980 2 Li py + 5 0.241290 1 Li s 19 -0.241290 2 Li s + + Vector 30 Occ=0.000000D+00 E= 1.473248D+00 + MO Center= -1.3D-09, -1.8D-07, 1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.214010 1 Li s 17 1.214011 2 Li s + 31 -1.092811 3 Li s 32 0.847961 3 Li s + 4 -0.763170 1 Li s 18 -0.763170 2 Li s + 2 -0.740907 1 Li s 16 -0.740907 2 Li s + 30 0.655309 3 Li s 5 0.268179 1 Li s + + Vector 31 Occ=0.000000D+00 E= 5.824432D+00 + MO Center= 8.7D-13, -8.0D-09, 8.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.696470 1 Li py 27 -0.696470 2 Li py + 7 -0.272384 1 Li py 21 0.272384 2 Li py + 14 -0.230048 1 Li pz 28 -0.230048 2 Li pz + 42 0.176725 3 Li pz 10 0.102277 1 Li py + 24 -0.102277 2 Li py 8 0.087074 1 Li pz + + Vector 32 Occ=0.000000D+00 E= 5.829772D+00 + MO Center= -6.6D-12, 5.5D-08, 9.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.743806 1 Li px 26 -0.743806 2 Li px + 6 -0.284419 1 Li px 20 0.284419 2 Li px + 9 0.099071 1 Li px 23 -0.099071 2 Li px + + Vector 33 Occ=0.000000D+00 E= 5.830697D+00 + MO Center= 4.8D-12, -5.5D-08, 9.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.743915 1 Li px 26 0.743915 2 Li px + 6 -0.285609 1 Li px 20 -0.285609 2 Li px + 9 0.071268 1 Li px 23 0.071268 2 Li px + + Vector 34 Occ=0.000000D+00 E= 5.834536D+00 + MO Center= -5.3D-12, 1.1D-07, 7.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.715945 1 Li pz 28 -0.715945 2 Li pz + 8 -0.276604 1 Li pz 22 0.276604 2 Li pz + 41 0.269384 3 Li py 11 0.129468 1 Li pz + 25 -0.129468 2 Li pz 35 -0.100441 3 Li py + 38 0.083600 3 Li py 13 -0.068349 1 Li py + + Vector 35 Occ=0.000000D+00 E= 5.838865D+00 + MO Center= -2.3D-11, -8.6D-08, 2.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.627214 1 Li pz 28 0.627214 2 Li pz + 42 0.530259 3 Li pz 8 -0.244452 1 Li pz + 22 -0.244452 2 Li pz 36 -0.198523 3 Li pz + 33 0.195606 3 Li s 39 0.162790 3 Li pz + 13 0.139931 1 Li py 27 -0.139931 2 Li py + + Vector 36 Occ=0.000000D+00 E= 5.845626D+00 + MO Center= 2.5D-12, 3.7D-12, -1.9D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.051930 3 Li px 34 -0.402153 3 Li px + 37 0.115774 3 Li px + + Vector 37 Occ=0.000000D+00 E= 5.851476D+00 + MO Center= 6.5D-13, -4.3D-09, -1.7D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.010385 3 Li py 35 -0.391531 3 Li py + 14 -0.197075 1 Li pz 28 0.197075 2 Li pz + 38 0.122536 3 Li py 8 0.079191 1 Li pz + 22 -0.079191 2 Li pz 13 -0.068034 1 Li py + 27 -0.068034 2 Li py 7 0.027266 1 Li py + + Vector 38 Occ=0.000000D+00 E= 5.860136D+00 + MO Center= -7.2D-12, 6.4D-12, 9.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.738659 1 Li py 27 0.738659 2 Li py + 7 -0.292522 1 Li py 21 -0.292522 2 Li py + 5 -0.209038 1 Li s 19 0.209038 2 Li s + 10 0.184891 1 Li py 24 0.184891 2 Li py + 41 0.118000 3 Li py 14 0.048302 1 Li pz + + Vector 39 Occ=0.000000D+00 E= 5.875513D+00 + MO Center= 1.1D-13, -1.0D-08, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.892819 3 Li pz 36 -0.364126 3 Li pz + 14 -0.328861 1 Li pz 28 -0.328861 2 Li pz + 13 -0.222421 1 Li py 27 0.222421 2 Li py + 39 0.150906 3 Li pz 8 0.139188 1 Li pz + 22 0.139188 2 Li pz 7 0.096783 1 Li py + + Vector 40 Occ=0.000000D+00 E= 1.411885D+01 + MO Center= -4.6D-12, 3.8D-07, -9.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.547503 3 Li s 29 -1.182668 3 Li s + 31 -0.913715 3 Li s 2 0.783437 1 Li s + 16 0.783437 2 Li s 1 -0.598023 1 Li s + 15 -0.598022 2 Li s 3 -0.460701 1 Li s + 17 -0.460700 2 Li s 32 0.337248 3 Li s + + Vector 41 Occ=0.000000D+00 E= 1.412290D+01 + MO Center= -4.2D-11, -2.9D-07, 9.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.351718 1 Li s 16 -1.351719 2 Li s + 1 -1.028987 1 Li s 15 1.028987 2 Li s + 3 -0.816314 1 Li s 17 0.816315 2 Li s + 4 0.404621 1 Li s 18 -0.404621 2 Li s + 10 -0.125768 1 Li py 24 -0.125768 2 Li py + + Vector 42 Occ=0.000000D+00 E= 1.416375D+01 + MO Center= -5.7D-11, -8.5D-08, -1.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.116419 3 Li s 2 1.105590 1 Li s + 16 1.105590 2 Li s 29 0.847000 3 Li s + 1 -0.837964 1 Li s 15 -0.837964 2 Li s + 31 0.681340 3 Li s 3 -0.670674 1 Li s + 17 -0.670674 2 Li s 32 -0.319106 3 Li s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-2.027948D+00 - MO Center= 1.7D-17, -1.8D-05, 9.3D-01, r^2= 2.0D+00 + MO Center= 6.4D-11, 8.5D-07, 9.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.454004 1 Li s 16 0.454010 2 Li s - 1 0.172933 1 Li s 15 0.172936 2 Li s - 3 0.162176 1 Li s 17 0.162178 2 Li s + 2 0.454007 1 Li s 16 0.454007 2 Li s + 1 0.172935 1 Li s 15 0.172934 2 Li s + 3 0.162177 1 Li s 17 0.162177 2 Li s Vector 2 Occ=1.000000D+00 E=-2.027600D+00 - MO Center= -7.2D-17, 1.8D-05, 9.3D-01, r^2= 2.0D+00 + MO Center= 3.9D-11, -8.5D-07, 9.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.454135 1 Li s 16 -0.454129 2 Li s - 1 0.173020 1 Li s 15 -0.173018 2 Li s - 3 0.162488 1 Li s 17 -0.162486 2 Li s + 2 0.454132 1 Li s 16 -0.454132 2 Li s + 1 0.173019 1 Li s 15 -0.173019 2 Li s + 3 0.162486 1 Li s 17 -0.162487 2 Li s Vector 3 Occ=1.000000D+00 E=-2.008960D+00 - MO Center= 7.3D-18, 9.7D-11, -1.9D+00, r^2= 1.3D-01 + MO Center= -7.6D-12, 4.3D-11, -1.9D+00, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.641976 3 Li s 29 0.244381 3 Li s 31 0.230106 3 Li s Vector 4 Occ=1.000000D+00 E=-1.610142D-01 - MO Center= 6.5D-15, 5.6D-08, -8.6D-02, r^2= 4.4D+00 + MO Center= 2.8D-10, 4.0D-08, -8.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.250568 1 Li s 18 0.250568 2 Li s 32 0.207984 3 Li s 5 0.152861 1 Li s - 19 0.152861 2 Li s + 19 0.152861 2 Li s 33 0.131085 3 Li s + 39 0.115869 3 Li pz 11 -0.106844 1 Li pz + 25 -0.106844 2 Li pz 2 -0.092126 1 Li s - Vector 5 Occ=0.000000D+00 E=-5.359547D-02 - MO Center= 4.8D-15, -5.8D-08, 8.1D-02, r^2= 9.9D+00 + Vector 5 Occ=0.000000D+00 E=-5.359544D-02 + MO Center= 2.9D-09, 1.4D-09, 8.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.652672 1 Li s 19 -0.652672 2 Li s - 4 0.226921 1 Li s 18 -0.226921 2 Li s - 38 0.196928 3 Li py 11 -0.159725 1 Li pz - 25 0.159725 2 Li pz + 5 0.652669 1 Li s 19 -0.652669 2 Li s + 4 0.226920 1 Li s 18 -0.226920 2 Li s + 38 0.196929 3 Li py 11 -0.159725 1 Li pz + 25 0.159725 2 Li pz 10 0.116373 1 Li py + 24 0.116373 2 Li py 2 -0.077561 1 Li s - Vector 6 Occ=0.000000D+00 E=-4.228106D-02 - MO Center= 6.6D-15, 6.7D-08, 1.1D-01, r^2= 1.1D+01 + Vector 6 Occ=0.000000D+00 E=-4.228104D-02 + MO Center= -3.5D-09, 4.4D-08, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.740507 3 Li s 5 -0.379267 1 Li s + 33 0.740508 3 Li s 5 -0.379267 1 Li s 19 -0.379267 2 Li s 32 0.233886 3 Li s 11 -0.160755 1 Li pz 25 -0.160755 2 Li pz + 4 -0.147319 1 Li s 18 -0.147319 2 Li s + 30 -0.089845 3 Li s 31 -0.078328 3 Li s Vector 7 Occ=0.000000D+00 E=-3.070559D-02 - MO Center= -4.2D-15, 7.0D-09, 1.8D-01, r^2= 7.4D+00 + MO Center= 3.1D-09, 2.3D-08, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.429933 1 Li px 23 0.429933 2 Li px - 37 0.366141 3 Li px + 37 0.366141 3 Li px 6 0.074909 1 Li px + 20 0.074909 2 Li px 34 0.055941 3 Li px - Vector 8 Occ=0.000000D+00 E=-9.437139D-03 - MO Center= -4.8D-16, -4.4D-08, -4.1D-02, r^2= 1.2D+01 + Vector 8 Occ=0.000000D+00 E=-9.437123D-03 + MO Center= 1.9D-09, -2.3D-08, -4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.401396 3 Li s 10 0.378102 1 Li py + 33 0.401397 3 Li s 10 0.378102 1 Li py 24 -0.378102 2 Li py 39 -0.326067 3 Li pz 5 0.317045 1 Li s 19 0.317045 2 Li s 11 0.166416 1 Li pz 25 0.166416 2 Li pz + 4 -0.088593 1 Li s 18 -0.088593 2 Li s - Vector 9 Occ=0.000000D+00 E= 1.064581D-02 - MO Center= 1.4D-15, 2.6D-08, -3.7D-01, r^2= 1.1D+01 + Vector 9 Occ=0.000000D+00 E= 1.064582D-02 + MO Center= 1.2D-09, 4.9D-08, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.606631 3 Li s 10 -0.405252 1 Li py - 24 0.405252 2 Li py 11 0.358224 1 Li pz - 25 0.358224 2 Li pz 39 -0.298920 3 Li pz - 5 -0.227874 1 Li s 19 -0.227873 2 Li s + 24 0.405252 2 Li py 11 0.358223 1 Li pz + 25 0.358223 2 Li pz 39 -0.298920 3 Li pz + 5 -0.227874 1 Li s 19 -0.227874 2 Li s + 32 0.092915 3 Li s 7 -0.073174 1 Li py - Vector 10 Occ=0.000000D+00 E= 1.493165D-02 - MO Center= -4.3D-15, -3.0D-08, 3.0D-01, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E= 1.493166D-02 + MO Center= 1.8D-09, -1.0D-07, 3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.626061 3 Li py 5 -0.547674 1 Li s - 19 0.547674 2 Li s 11 -0.399169 1 Li pz - 25 0.399169 2 Li pz 10 -0.158391 1 Li py - 24 -0.158392 2 Li py + 38 0.626060 3 Li py 5 -0.547671 1 Li s + 19 0.547671 2 Li s 11 -0.399169 1 Li pz + 25 0.399169 2 Li pz 10 -0.158394 1 Li py + 24 -0.158394 2 Li py 35 0.084014 3 Li py + 8 -0.061149 1 Li pz 22 0.061149 2 Li pz - Vector 11 Occ=0.000000D+00 E= 4.354582D-02 - MO Center= -7.0D-15, -4.3D-07, -1.1D+00, r^2= 8.5D+00 + Vector 11 Occ=0.000000D+00 E= 4.354579D-02 + MO Center= 6.7D-09, 1.0D-07, -1.1D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.972329 3 Li px 9 -0.424648 1 Li px - 23 -0.424649 2 Li px + 37 0.972328 3 Li px 9 -0.424648 1 Li px + 23 -0.424648 2 Li px 34 0.104947 3 Li px + 6 -0.053702 1 Li px 20 -0.053702 2 Li px - Vector 12 Occ=0.000000D+00 E= 4.485982D-02 - MO Center= -7.2D-15, 4.2D-07, 9.3D-01, r^2= 8.6D+00 + Vector 12 Occ=0.000000D+00 E= 4.485983D-02 + MO Center= 1.8D-09, -1.3D-07, 9.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.905219 1 Li px 23 -0.905218 2 Li px + 9 0.905218 1 Li px 23 -0.905218 2 Li px + 6 0.090826 1 Li px 20 -0.090826 2 Li px - Vector 13 Occ=0.000000D+00 E= 9.032776D-02 - MO Center= 6.6D-15, -5.5D-08, 6.9D-01, r^2= 1.6D+01 + Vector 13 Occ=0.000000D+00 E= 9.032799D-02 + MO Center= -1.6D-09, 5.4D-07, 6.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.291722 1 Li s 19 -2.291722 2 Li s - 10 -1.056606 1 Li py 24 -1.056606 2 Li py - 4 -0.771562 1 Li s 18 0.771562 2 Li s - 11 0.455214 1 Li pz 25 -0.455214 2 Li pz - 38 0.400201 3 Li py + 5 2.291672 1 Li s 19 -2.291672 2 Li s + 10 -1.056587 1 Li py 24 -1.056587 2 Li py + 4 -0.771556 1 Li s 18 0.771556 2 Li s + 11 0.455235 1 Li pz 25 -0.455235 2 Li pz + 38 0.400226 3 Li py 3 0.092078 1 Li s - Vector 14 Occ=0.000000D+00 E= 9.266691D-02 - MO Center= -1.5D-15, -2.9D-08, 9.1D-01, r^2= 1.3D+01 + Vector 14 Occ=0.000000D+00 E= 9.266693D-02 + MO Center= -4.1D-09, -5.0D-07, 9.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.442404 1 Li s 18 1.442404 2 Li s - 5 -1.226349 1 Li s 19 -1.226350 2 Li s - 32 0.853603 3 Li s 10 0.359562 1 Li py - 24 -0.359562 2 Li py 11 0.244841 1 Li pz - 25 0.244841 2 Li pz + 4 1.442408 1 Li s 18 1.442409 2 Li s + 5 -1.226366 1 Li s 19 -1.226366 2 Li s + 32 0.853582 3 Li s 10 0.359564 1 Li py + 24 -0.359564 2 Li py 11 0.244849 1 Li pz + 25 0.244848 2 Li pz 3 -0.126718 1 Li s - Vector 15 Occ=0.000000D+00 E= 1.004312D-01 - MO Center= 1.4D-15, 1.5D-09, 3.0D-01, r^2= 1.5D+01 + Vector 15 Occ=0.000000D+00 E= 1.004313D-01 + MO Center= -1.8D-09, -6.7D-08, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.046509 1 Li s 19 -2.046509 2 Li s - 38 -1.092887 3 Li py 11 -0.953026 1 Li pz - 25 0.953026 2 Li pz 4 -0.655503 1 Li s - 18 0.655503 2 Li s 10 -0.421372 1 Li py - 24 -0.421372 2 Li py + 5 2.046548 1 Li s 19 -2.046548 2 Li s + 38 -1.092875 3 Li py 11 -0.953015 1 Li pz + 25 0.953015 2 Li pz 4 -0.655527 1 Li s + 18 0.655527 2 Li s 10 -0.421383 1 Li py + 24 -0.421383 2 Li py 3 0.067854 1 Li s - Vector 16 Occ=0.000000D+00 E= 1.054933D-01 - MO Center= 6.9D-16, 7.0D-08, -2.0D+00, r^2= 1.5D+01 + Vector 16 Occ=0.000000D+00 E= 1.054930D-01 + MO Center= -2.0D-09, 1.8D-08, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.043179 3 Li s 32 -1.774095 3 Li s - 5 -1.190828 1 Li s 19 -1.190828 2 Li s - 39 0.952479 3 Li pz 11 0.449147 1 Li pz - 25 0.449147 2 Li pz 4 0.414649 1 Li s - 18 0.414649 2 Li s 31 0.186365 3 Li s + 33 3.043188 3 Li s 32 -1.774100 3 Li s + 5 -1.190817 1 Li s 19 -1.190817 2 Li s + 39 0.952491 3 Li pz 11 0.449150 1 Li pz + 25 0.449150 2 Li pz 4 0.414628 1 Li s + 18 0.414628 2 Li s 31 0.186365 3 Li s - Vector 17 Occ=0.000000D+00 E= 1.477148D-01 - MO Center= -2.1D-15, 1.2D-09, -5.4D-01, r^2= 9.4D+00 + Vector 17 Occ=0.000000D+00 E= 1.477149D-01 + MO Center= -1.3D-09, 3.6D-09, -5.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.972538 3 Li pz 33 1.515296 3 Li s - 11 1.123614 1 Li pz 25 1.123614 2 Li pz - 32 1.090887 3 Li s 5 -0.841323 1 Li s - 19 -0.841323 2 Li s 4 -0.412822 1 Li s - 18 -0.412822 2 Li s 10 0.394319 1 Li py + 39 1.972533 3 Li pz 33 1.515280 3 Li s + 11 1.123612 1 Li pz 25 1.123612 2 Li pz + 32 1.090895 3 Li s 5 -0.841315 1 Li s + 19 -0.841315 2 Li s 4 -0.412826 1 Li s + 18 -0.412826 2 Li s 10 0.394317 1 Li py - Vector 18 Occ=0.000000D+00 E= 1.720224D-01 - MO Center= -1.4D-15, -8.7D-10, 7.0D-01, r^2= 9.5D+00 + Vector 18 Occ=0.000000D+00 E= 1.720229D-01 + MO Center= -9.5D-10, -7.8D-09, 7.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.184684 1 Li py 24 2.184684 2 Li py - 5 -1.720424 1 Li s 19 1.720424 2 Li s - 4 -1.644142 1 Li s 18 1.644142 2 Li s - 38 0.644679 3 Li py 11 0.322949 1 Li pz - 25 -0.322949 2 Li pz 3 0.178361 1 Li s + 10 2.184690 1 Li py 24 2.184690 2 Li py + 5 -1.720445 1 Li s 19 1.720445 2 Li s + 4 -1.644135 1 Li s 18 1.644135 2 Li s + 38 0.644683 3 Li py 11 0.322951 1 Li pz + 25 -0.322951 2 Li pz 3 0.178360 1 Li s Vector 19 Occ=0.000000D+00 E= 5.155662D-01 - MO Center= -8.4D-16, -1.4D-07, 8.6D-01, r^2= 5.0D+00 + MO Center= -2.8D-09, -1.4D-08, 8.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.704300 1 Li py 21 -0.704300 2 Li py - 10 -0.490800 1 Li py 24 0.490800 2 Li py - 39 -0.326880 3 Li pz 8 -0.274517 1 Li pz - 22 -0.274517 2 Li pz 32 -0.181349 3 Li s + 7 0.704301 1 Li py 21 -0.704301 2 Li py + 10 -0.490801 1 Li py 24 0.490801 2 Li py + 39 -0.326881 3 Li pz 8 -0.274516 1 Li pz + 22 -0.274516 2 Li pz 32 -0.181349 3 Li s + 36 0.149333 3 Li pz 5 0.136197 1 Li s + + Vector 20 Occ=0.000000D+00 E= 5.158028D-01 + MO Center= -1.9D-09, 2.0D-07, 9.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.748074 1 Li px 20 -0.748074 2 Li px + 9 -0.501614 1 Li px 23 0.501614 2 Li px + 12 0.032150 1 Li px 26 -0.032150 2 Li px + + Vector 21 Occ=0.000000D+00 E= 5.186700D-01 + MO Center= 1.1D-09, -2.0D-07, 9.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.746188 1 Li px 20 0.746188 2 Li px + 9 -0.334186 1 Li px 23 -0.334186 2 Li px + 34 0.103395 3 Li px 37 0.075441 3 Li px + 12 0.032019 1 Li px 26 0.032019 2 Li px + + Vector 22 Occ=0.000000D+00 E= 5.252651D-01 + MO Center= 6.7D-10, 5.9D-08, 3.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.664838 1 Li pz 11 -0.664323 1 Li pz + 22 -0.664838 2 Li pz 25 0.664323 2 Li pz + 38 -0.593712 3 Li py 35 0.483297 3 Li py + 5 0.355657 1 Li s 19 -0.355657 2 Li s + 10 -0.098143 1 Li py 24 -0.098143 2 Li py + + Vector 23 Occ=0.000000D+00 E= 5.274624D-01 + MO Center= 8.0D-10, -3.5D-08, -8.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.108001 3 Li s 39 1.052766 3 Li pz + 11 0.695738 1 Li pz 25 0.695738 2 Li pz + 36 -0.647915 3 Li pz 5 -0.584293 1 Li s + 19 -0.584293 2 Li s 8 -0.574219 1 Li pz + 22 -0.574219 2 Li pz 10 0.259861 1 Li py + + Vector 24 Occ=0.000000D+00 E= 5.313965D-01 + MO Center= -2.6D-10, -4.7D-10, -1.9D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.054190 3 Li px 37 -0.575173 3 Li px + 9 0.117644 1 Li px 23 0.117644 2 Li px + 6 -0.075794 1 Li px 20 -0.075794 2 Li px + 40 0.045263 3 Li px + + Vector 25 Occ=0.000000D+00 E= 5.425283D-01 + MO Center= -1.4D-10, -4.2D-11, -1.3D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.950504 3 Li py 38 -0.507133 3 Li py + 8 -0.345496 1 Li pz 22 0.345496 2 Li pz + 5 0.205830 1 Li s 19 -0.205830 2 Li s + 11 0.150044 1 Li pz 25 -0.150044 2 Li pz + 7 0.050294 1 Li py 21 0.050294 2 Li py + + Vector 26 Occ=0.000000D+00 E= 5.528288D-01 + MO Center= 1.2D-10, -5.0D-09, 9.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.065299 1 Li s 19 -1.065299 2 Li s + 10 -1.006382 1 Li py 24 -1.006382 2 Li py + 7 0.750604 1 Li py 21 0.750604 2 Li py + 4 0.160798 1 Li s 18 -0.160798 2 Li s + 11 -0.129170 1 Li pz 25 0.129170 2 Li pz + + Vector 27 Occ=0.000000D+00 E= 5.866535D-01 + MO Center= 2.1D-10, -9.3D-09, -8.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.860469 3 Li pz 39 -0.615346 3 Li pz + 8 -0.421997 1 Li pz 22 -0.421997 2 Li pz + 7 -0.271336 1 Li py 21 0.271336 2 Li py + 33 -0.257542 3 Li s 4 0.246297 1 Li s + 18 0.246297 2 Li s 32 0.230614 3 Li s + + Vector 28 Occ=0.000000D+00 E= 1.439963D+00 + MO Center= -9.4D-10, 2.4D-06, 9.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.439443 1 Li s 17 -1.439440 2 Li s + 4 -1.174311 1 Li s 18 1.174310 2 Li s + 2 -0.872504 1 Li s 16 0.872502 2 Li s + 10 0.368617 1 Li py 24 0.368617 2 Li py + 5 0.243126 1 Li s 19 -0.243125 2 Li s + + Vector 29 Occ=0.000000D+00 E= 1.441401D+00 + MO Center= -1.5D-10, -2.2D-06, -9.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.583987 3 Li s 30 -0.990959 3 Li s + 32 -0.948785 3 Li s 3 0.799380 1 Li s + 17 0.799384 2 Li s 2 -0.504778 1 Li s + 16 -0.504780 2 Li s 4 -0.413795 1 Li s + 18 -0.413798 2 Li s 33 0.408022 3 Li s + + Vector 30 Occ=0.000000D+00 E= 1.479311D+00 + MO Center= -1.3D-09, -1.7D-07, -4.4D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.208213 3 Li s 3 1.160773 1 Li s + 17 1.160774 2 Li s 32 0.921768 3 Li s + 4 -0.738723 1 Li s 18 -0.738723 2 Li s + 30 0.726688 3 Li s 2 -0.706627 1 Li s + 16 -0.706627 2 Li s 33 -0.293273 3 Li s + + Vector 31 Occ=0.000000D+00 E= 5.825626D+00 + MO Center= 4.2D-12, 2.7D-09, 8.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.701731 1 Li py 27 -0.701731 2 Li py + 7 -0.274610 1 Li py 21 0.274610 2 Li py + 14 -0.210747 1 Li pz 28 -0.210747 2 Li pz + 42 0.183150 3 Li pz 10 0.103763 1 Li py + 24 -0.103763 2 Li py 8 0.079558 1 Li pz + + Vector 32 Occ=0.000000D+00 E= 5.830254D+00 + MO Center= 1.7D-11, 2.9D-07, 9.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.743809 1 Li px 26 -0.743809 2 Li px + 6 -0.284365 1 Li px 20 0.284365 2 Li px + 9 0.099084 1 Li px 23 -0.099084 2 Li px + + Vector 33 Occ=0.000000D+00 E= 5.831186D+00 + MO Center= 2.6D-11, -2.9D-07, 9.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.743919 1 Li px 26 0.743919 2 Li px + 6 -0.285558 1 Li px 20 -0.285558 2 Li px + 9 0.071271 1 Li px 23 0.071271 2 Li px + + Vector 34 Occ=0.000000D+00 E= 5.835896D+00 + MO Center= -1.1D-11, 1.9D-07, 7.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.719725 1 Li pz 28 -0.719724 2 Li pz + 8 -0.278198 1 Li pz 22 0.278198 2 Li pz + 41 0.256502 3 Li py 11 0.130187 1 Li pz + 25 -0.130187 2 Li pz 35 -0.095467 3 Li py + 38 0.082578 3 Li py 5 -0.058780 1 Li s + + Vector 35 Occ=0.000000D+00 E= 5.840041D+00 + MO Center= -3.6D-11, -1.7D-07, 2.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.637123 1 Li pz 28 0.637123 2 Li pz + 42 0.514211 3 Li pz 8 -0.248421 1 Li pz + 22 -0.248421 2 Li pz 33 0.194000 3 Li s + 36 -0.192194 3 Li pz 39 0.159234 3 Li pz + 11 0.129763 1 Li pz 25 0.129763 2 Li pz + + Vector 36 Occ=0.000000D+00 E= 5.847784D+00 + MO Center= 6.3D-13, 1.3D-12, -1.9D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.051926 3 Li px 34 -0.402283 3 Li px + 37 0.115749 3 Li px + + Vector 37 Occ=0.000000D+00 E= 5.853536D+00 + MO Center= 8.9D-13, -4.3D-09, -1.6D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.008583 3 Li py 35 -0.390923 3 Li py + 14 -0.187425 1 Li pz 28 0.187425 2 Li pz + 38 0.122258 3 Li py 13 -0.100772 1 Li py + 27 -0.100772 2 Li py 8 0.075501 1 Li pz + 22 -0.075501 2 Li pz 7 0.040180 1 Li py + + Vector 38 Occ=0.000000D+00 E= 5.860863D+00 + MO Center= -1.8D-11, -5.6D-09, 8.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.736289 1 Li py 27 0.736289 2 Li py + 7 -0.291543 1 Li py 21 -0.291543 2 Li py + 5 -0.208999 1 Li s 19 0.208999 2 Li s + 10 0.183282 1 Li py 24 0.183282 2 Li py + 41 0.155953 3 Li py 35 -0.060272 3 Li py + + Vector 39 Occ=0.000000D+00 E= 5.877055D+00 + MO Center= -2.7D-12, -1.3D-08, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.900872 3 Li pz 36 -0.367220 3 Li pz + 14 -0.322685 1 Li pz 28 -0.322685 2 Li pz + 13 -0.215052 1 Li py 27 0.215052 2 Li py + 39 0.153768 3 Li pz 8 0.136775 1 Li pz + 22 0.136775 2 Li pz 7 0.093848 1 Li py + + Vector 40 Occ=0.000000D+00 E= 1.412204D+01 + MO Center= -5.2D-12, 8.1D-07, -8.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.508972 3 Li s 29 -1.153638 3 Li s + 31 -0.890268 3 Li s 2 0.820061 1 Li s + 16 0.820060 2 Li s 1 -0.625804 1 Li s + 15 -0.625803 2 Li s 3 -0.482925 1 Li s + 17 -0.482924 2 Li s 32 0.326577 3 Li s + + Vector 41 Occ=0.000000D+00 E= 1.412419D+01 + MO Center= -3.8D-11, -7.3D-07, 9.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.351693 1 Li s 16 -1.351694 2 Li s + 1 -1.028995 1 Li s 15 1.028996 2 Li s + 3 -0.816338 1 Li s 17 0.816339 2 Li s + 4 0.404794 1 Li s 18 -0.404794 2 Li s + 10 -0.125824 1 Li py 24 -0.125824 2 Li py + + Vector 42 Occ=0.000000D+00 E= 1.416615D+01 + MO Center= -5.4D-11, -8.3D-08, -1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.167569 3 Li s 2 1.078666 1 Li s + 16 1.078667 2 Li s 29 0.886238 3 Li s + 1 -0.817437 1 Li s 15 -0.817437 2 Li s + 31 0.711601 3 Li s 3 -0.654866 1 Li s + 17 -0.654866 2 Li s 32 -0.330459 3 Li s alpha - beta orbital overlaps @@ -771,21 +1232,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -4.000000 9.000000 + 0 0 0 0 -0.000000 -5.000000 -4.000000 9.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.092761 -0.070693 0.163455 0.000000 + 1 1 0 0 0.000000 0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 0.092760 -0.070695 0.163455 0.000000 - 2 2 0 0 -16.429548 -10.923349 -5.506198 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 2 0 0 -16.429544 -10.923348 -5.506196 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 -6.228377 -25.980062 -19.423236 39.174921 - 2 0 1 1 -0.000001 -0.000001 0.000000 0.000000 - 2 0 0 2 -18.056132 -50.065021 -24.138502 56.147391 - - - Parallel integral file used 5 records with 0 large values + 2 0 2 0 -6.228376 -25.980062 -19.423234 39.174921 + 2 0 1 1 -0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -18.056137 -50.065026 -24.138501 56.147391 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -823,7 +1281,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 number of frequencies: 1 frequency in a.u.: 0.7731780E-01 Perturbing field: electric - Using Dipole Velocity Gauge + Using El. Dipole Velocity Gauge Setting up CPKS with frequency omega = 0.07731780 a.u. @@ -840,19 +1298,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 tolerance = 1.0D-04 max. iter = 50 - - Integral file = ./li3-c2v.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 16989 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 3.538D+04 #integrals = 1.519D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - SCF residual: 5.775925871691320E-006 + SCF residual: 5.8186446933828918E-006 Iterative solution of linear equations @@ -860,54 +1306,28 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 30 Convergence 1.0D-04 - Start time 4.9 + Start time 2.1 + ga_lkain filestub:cphf_sol + ga_lkain filesoln:./li3-c2v.cphf_sol iter nsub residual time ---- ------ -------- --------- - 1 3 1.39D+01 7.3 - 2 6 1.99D+01 9.6 - 3 9 5.99D+01 11.9 - 4 12 1.20D+01 14.3 - 5 15 1.06D+01 16.6 - 6 18 9.82D+00 18.9 - 7 21 6.48D+00 21.3 - 8 24 1.53D+01 23.6 - 9 27 1.31D+01 26.0 - 10 30 3.87D+00 28.3 - 11 30 1.59D+00 30.6 - 12 30 2.16D+00 32.9 - 13 30 4.60D-01 35.3 - 14 30 4.80D-01 37.5 - 15 30 6.34D-01 39.9 - 16 30 3.76D-01 42.2 - 17 30 9.54D-02 44.4 - 18 30 5.14D-02 46.8 - 19 30 2.83D-02 49.1 - 20 30 2.28D-02 51.4 - 21 30 5.50D-02 53.8 - 22 30 9.97D-02 56.1 - 23 30 2.09D-02 58.4 - 24 30 2.13D-02 60.7 - 25 30 2.28D-02 63.0 - 26 30 6.53D-03 65.3 - 27 30 1.36D-02 67.6 - 28 30 4.55D-03 69.9 - 29 30 2.81D-03 72.2 - 30 30 1.83D-03 74.5 - 31 30 1.55D-03 76.9 - 32 30 4.71D-04 79.2 - 33 30 5.88D-04 81.5 - 34 30 2.10D-04 83.8 - 35 30 2.23D-03 86.1 - 36 30 3.04D-04 88.4 - 37 30 5.09D-04 90.7 - 38 30 1.93D-04 93.0 - 39 30 8.38D-04 95.3 - 40 30 7.72D-05 97.6 - - Parallel integral file used 5 records with 0 large values - + 1 3 3.48D+00 2.8 + 2 6 1.36D+00 3.4 + 3 9 3.30D+00 4.0 + 4 12 7.23D-01 4.6 + 5 15 6.67D-01 5.3 + 6 18 3.37D+00 5.9 + 7 21 1.09D-01 6.5 + 8 24 5.54D-02 7.1 + 9 27 2.29D-02 7.8 + 10 30 7.33D-03 8.4 + 11 30 3.93D-03 9.0 + 12 30 9.19D-04 9.7 + 13 30 4.03D-04 10.3 + 14 30 1.72D-04 11.0 + 15 30 1.57D-05 11.6 Setting up CPKS with frequency omega = 0.00000000 a.u. and a damping of 0.00000000 a.u. @@ -927,77 +1347,62 @@ Iterative solution of linear equations tolerance = 1.0D-04 max. iter = 50 - - Integral file = ./li3-c2v.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 16989 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 3.538D+04 #integrals = 1.519D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - SCF residual: 5.775925871796623E-006 + SCF residual: 5.8186446933924142E-006 Iterative solution of linear equations No. of variables 337 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 98.7 + Start time 11.7 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./li3-c2v.aoresp_fiao_f2 -File ./li3-c2v.aoresp_fiao_f2 does not exist, proceed to generate (z1,Az1) - 1 3 1.36D+01 100.2 - 2 6 5.87D+00 101.7 - 3 9 1.33D+00 103.9 - 4 12 1.94D-01 105.4 - 5 15 2.47D-02 107.4 - 6 18 1.64D-02 109.4 - 7 21 1.51D-03 111.2 - 8 24 2.00D-04 113.0 - 9 27 2.41D-05 114.7 - - Parallel integral file used 5 records with 0 large values - + 1 3 2.43D-01 12.1 + 2 6 8.99D-02 12.5 + 3 9 8.70D-03 13.0 + 4 12 1.46D-03 13.4 + 5 15 3.95D-04 14.1 + 6 18 8.95D-05 14.7 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 169.7080 0.0000 0.0000 - 2 0.0000 493.7843 0.0000 - 3 0.0000 0.0000 536.8012 + 1 169.7080 0.0000 -0.0000 + 2 0.0000 493.7773 0.0000 + 3 -0.0000 0.0000 536.8160 + + ------------------------------------------ + average: 400.10045 + I 0.00000 + DFT Linear Response polarizability / au Frequency = 0.0773178 / au Wavelength = 589.2996567 / nm X Y Z ----------------------------------------------- - X 169.7079756 0.0000025 -0.0000010 - Y -0.0000026 493.7843227 0.0000071 - Z 0.0000269 0.0000076 536.8011944 + X 169.7079813 0.0000020 -0.0000013 + Y 0.0000023 493.7773437 0.0000021 + Z -0.0000014 0.0000021 536.8160244 ----------------------------------------------- - Eigenvalues = 169.7079756 493.7843227 536.8011944 - Isotropic = 400.0978309 - Anisotropic = 347.5869397 + Eigenvalues = 169.7079813 493.7773437 536.8160244 + Isotropic = 400.1004498 + Anisotropic = 347.5928617 ----------------------------------------------- - average: 400.097830883090 + I 0.00000000000000 - Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 24.6483 0.0000 - 2 70.1080 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - average: -4.736109010944471E-007 + I 0.00000000000000 + 1 0.0000 24.6468 -0.0000 + 2 70.1322 -0.0000 -0.0000 + 3 -0.0000 0.0000 0.0000 + + ------------------------------------------ + average: 0.00000 + I 0.00000 Exiting AOResponse driver routine @@ -1008,23 +1413,23 @@ File ./li3-c2v.aoresp_fiao_f2 does not exist, proceed to generate (z1,Az1) Center of charge (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0000000 - Dipole moment 0.0927614707 A.U. - DMX 0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000154 DMYEFC 0.0000000000 - DMZ 0.0927614707 DMZEFC 0.0000000000 + Dipole moment 0.0927604345 A.U. + DMX 0.0000000166 DMXEFC 0.0000000000 + DMY 0.0000000393 DMYEFC 0.0000000000 + DMZ 0.0927604345 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.0927614707 A.U. + Total dipole 0.0927604345 A.U. - Dipole moment 0.2357779226 Debye(s) - DMX 0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000391 DMYEFC 0.0000000000 - DMZ 0.2357779226 DMZEFC 0.0000000000 + Dipole moment 0.2357752889 Debye(s) + DMX 0.0000000422 DMXEFC 0.0000000000 + DMY 0.0000001000 DMYEFC 0.0000000000 + DMZ 0.2357752889 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.2357779226 DEBYE(S) + Total dipole 0.2357752889 DEBYE(S) 1 a.u. = 2.541766 Debyes - Task times cpu: 88.8s wall: 114.6s + Task times cpu: 13.0s wall: 14.7s NWChem Input Module @@ -1041,25 +1446,31 @@ File ./li3-c2v.aoresp_fiao_f2 does not exist, proceed to generate (z1,Az1) ------------------------------ create destroy get put acc scatter gather read&inc -calls: 7949 7949 6.18e+05 2.74e+05 2.33e+05 8267 0 1683 -number of processes/call 1.13e+00 1.21e+00 1.63e+00 1.78e+00 0.00e+00 -bytes total: 1.01e+09 6.96e+07 5.71e+08 1.42e+07 0.00e+00 1.35e+04 -bytes remote: 3.48e+08 1.71e+07 2.16e+08 -7.51e+06 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1217160 bytes +calls: 3509 3509 3.54e+05 2.83e+05 1.56e+05 3500 0 575 +number of processes/call 4.66e+12 7.25e+11 -4.40e+13 0.00e+00 0.00e+00 +bytes total: 4.29e+08 5.58e+07 3.30e+08 1.68e+02 0.00e+00 4.60e+03 +bytes remote: 8.25e+07 9.66e+06 1.84e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1440960 bytes MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 66, address 0xf2f26b0: + type of elements: double precision + number of elements: 6291456 + address of client space: 0xf2f2740 + index for client space: 9069063 + total number of bytes: 50331800 +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 26 50 - current total bytes 0 0 - maximum total bytes 3334336 22512872 - maximum total K-bytes 3335 22513 - maximum total M-bytes 4 23 + current number of blocks 1 0 + maximum number of blocks 26 53 + current total bytes 50331800 0 + maximum total bytes 51634168 22512856 + maximum total K-bytes 51635 22513 + maximum total M-bytes 52 23 CITATION @@ -1075,14 +1486,16 @@ MA usage statistics: Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - AUTHORS & CONTRIBUTORS - ---------------------- + 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, W. Ma, - M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, + 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, @@ -1094,4 +1507,4 @@ MA usage statistics: 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: 88.8s wall: 114.9s + Total times cpu: 13.1s wall: 14.7s diff --git a/QA/tests/prop_cg_nh3_b3lyp/prop_cg_nh3_b3lyp.out b/QA/tests/prop_cg_nh3_b3lyp/prop_cg_nh3_b3lyp.out index 6db16e084c..dd446d19ec 100644 --- a/QA/tests/prop_cg_nh3_b3lyp/prop_cg_nh3_b3lyp.out +++ b/QA/tests/prop_cg_nh3_b3lyp/prop_cg_nh3_b3lyp.out @@ -1,5 +1,5 @@ -All connections between all procs tested: SUCCESS - argument 1 = prop_cg_nh3_b3lyp.nw + argument 1 = /home/edo/park/nwchem.last/QA/tests/prop_cg_nh3_b3lyp/prop_cg_nh3_b3lyp.nw + NWChem w/ OpenMP: maximum threads = 4 @@ -10,9 +10,6 @@ start prop_nh3_dat # This calculation tests the property code in the case where # the DFT part uses the quasi Newton-Raphson solver. -# Obviously the method used to solve the DFT problem should -# not matter for the properties but unintentional interactions -# have been noticed. title "property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ" @@ -30,7 +27,7 @@ basis spherical end dft -# cgmin + cgmin xc b3lyp mult 1 end @@ -42,7 +39,7 @@ end task dft property dft -# cgmin + cgmin odft xc b3lyp mult 1 @@ -56,7 +53,7 @@ task dft property charge 1 dft -# cgmin + cgmin odft xc b3lyp mult 2 @@ -75,7 +72,7 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 6.1 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -83,7 +80,7 @@ task dft property Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -108,29 +105,32 @@ task dft property Job information --------------- - hostname = arcen - program = ../../../bin/LINUX64/nwchem - date = Thu Jan 26 14:36:25 2012 + hostname = lagrange + program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem + date = Mon Mar 18 16:47:10 2019 - compiled = Thu_Jan_26_14:29:03_2012 - source = /home/d3y133/nwchem-releases/nwchem-6.1 - nwchem branch = 6.1 - input = prop_cg_nh3_b3lyp.nw - prefix = prop_nh3_dat. - data base = ./prop_nh3_dat.db - status = startup - nproc = 1 - time left = -1s + 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/prop_cg_nh3_b3lyp/prop_cg_nh3_b3lyp.nw + prefix = prop_nh3_dat. + data base = ./prop_nh3_dat.db + status = startup + nproc = 2 + time left = -1s Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes + heap = 13107196 doubles = 100.0 Mbytes stack = 13107201 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -162,6 +162,8 @@ task dft property auto-z ------ Looking for out-of-plane bends + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" @@ -171,7 +173,7 @@ task dft property No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 0.12247090 + 1 n 7.0000 -0.00000000 -0.00000000 0.12247090 2 h 1.0000 0.66613072 0.66613072 -0.28576542 3 h 1.0000 -0.90995149 0.24382077 -0.28576542 4 h 1.0000 0.24382077 -0.90995149 -0.28576542 @@ -189,7 +191,7 @@ task dft property ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 -0.0000000000 0.0000000000 Symmetry information -------------------- @@ -224,7 +226,7 @@ task dft property ------------------- 4 geometry - n 0.00000000 0.00000000 0.12247090 + n -0.00000000 -0.00000000 0.12247090 h 0.66613072 0.66613072 -0.28576542 h -0.90995149 0.24382077 -0.28576542 h 0.24382077 -0.90995149 -0.28576542 @@ -257,6 +259,10 @@ task dft property + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library Basis "ao basis" -> "" (spherical) ----- n (Nitrogen) @@ -339,6 +345,16 @@ task dft property property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n aug-cc-pvdz 9 23 4s3p2d + h aug-cc-pvdz 5 9 3s2p + + Caching 1-el integrals itol2e modified to match energy convergence criterion. @@ -357,9 +373,9 @@ task dft property Maximum number of iterations: 30 AO basis - number of functions: 50 number of shells: 24 - Convergence on energy requested: 1.00D-07 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -388,7 +404,7 @@ task dft property 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): 10 stored Fock matrices. @@ -400,11 +416,11 @@ task dft property Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 16 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess @@ -421,46 +437,40 @@ task dft property HOMO = -0.386981 LUMO = 0.013324 - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.5 - - Integral file = ./prop_nh3_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 27 Max. records in file = 3029 - No. of bits per label = 8 No. of bits per value = 64 - #quartets = 4.515D+04 #integrals = 7.948D+05 #direct = 0.0% #cached =100.0% + ---------------------------------------------- + Quadratically convergent ROKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- Grid_pts file = ./prop_nh3_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 54 Max. recs in file = 16161 + Max. records in memory = 28 Max. recs in file = 506625431 - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 10.67 10671702 - Stack Space remaining (MW): 13.11 13106809 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.5452749387 -6.83D+01 1.41D-02 2.19D-01 7.0 - d= 0,ls=0.0,diis 2 -56.5435670347 1.71D-03 5.01D-03 2.40D-01 12.4 - d= 0,ls=0.0,diis 3 -56.5689578638 -2.54D-02 1.10D-03 1.50D-02 17.8 - d= 0,ls=0.0,diis 4 -56.5705757554 -1.62D-03 1.20D-04 1.61D-04 23.1 - d= 0,ls=0.0,diis 5 -56.5705956158 -1.99D-05 7.83D-06 1.60D-07 28.5 - d= 0,ls=0.0,diis 6 -56.5705956428 -2.70D-08 1.02D-06 4.01D-09 33.9 + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -56.5452768644 6.62D-01 2.10D-01 0.9 + 2 -56.5670859708 2.62D-01 1.00D-01 2.1 + 3 -56.5704401470 5.36D-02 1.79D-02 3.2 + 4 -56.5705956185 5.21D-04 1.67D-04 5.8 + 5 -56.5705956434 3.17D-05 1.00D-05 7.9 - Total DFT energy = -56.570595642788 - One electron energy = -99.318843207802 - Coulomb energy = 38.955910119928 - Exchange-Corr. energy = -8.004312093023 + Total DFT energy = -56.570595643397 + One electron energy = -99.318933412703 + Coulomb energy = 37.429576508266 + Exchange-Corr. energy = -6.477888277068 Nuclear repulsion energy = 11.796649538108 - Numeric. integr. density = 10.000000289740 + Numeric. integr. density = 10.000000289760 - Total iterative time = 33.4s + Total iterative time = 7.8s @@ -473,164 +483,164 @@ task dft property ----- ------------ --------------- ----- ------------ --------------- 1 1.006027 1 N s - Vector 2 Occ=2.000000D+00 E=-8.564012D-01 - MO Center= -9.6D-09, -9.6D-09, -8.5D-02, r^2= 6.9D-01 + Vector 2 Occ=2.000000D+00 E=-8.564010D-01 + MO Center= -9.7D-09, -9.7D-09, -8.5D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.419294 1 N s 3 0.250422 1 N s - 24 0.200167 2 H s 33 0.200167 3 H s - 42 0.200167 4 H s + 2 0.419295 1 N s 3 0.250426 1 N s + 24 0.200166 2 H s 33 0.200166 3 H s + 42 0.200166 4 H s Vector 3 Occ=2.000000D+00 E=-4.609961D-01 MO Center= 1.3D-01, 1.3D-01, -6.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.398436 2 H s 5 0.336051 1 N px - 6 0.336051 1 N py 25 0.266092 2 H s - 33 -0.199218 3 H s 42 -0.199218 4 H s + 24 0.398434 2 H s 5 0.336056 1 N px + 6 0.336046 1 N py 25 0.266090 2 H s + 33 -0.199222 3 H s 42 -0.199212 4 H s Vector 4 Occ=2.000000D+00 E=-4.609961D-01 MO Center= -1.3D-01, -1.3D-01, -6.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.345056 3 H s 42 0.345056 4 H s - 5 0.336051 1 N px 6 -0.336051 1 N py - 34 -0.230442 3 H s 43 0.230442 4 H s + 33 -0.345051 3 H s 42 0.345057 4 H s + 5 0.336046 1 N px 6 -0.336056 1 N py + 34 -0.230438 3 H s 43 0.230442 4 H s Vector 5 Occ=2.000000D+00 E=-2.785316D-01 MO Center= 9.1D-09, 9.1D-09, 2.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.543140 1 N pz 10 0.339428 1 N pz - 3 0.298106 1 N s 2 0.153224 1 N s + 7 0.543137 1 N pz 10 0.339431 1 N pz + 3 0.298111 1 N s 2 0.153226 1 N s - Vector 6 Occ=0.000000D+00 E=-1.897556D-02 + Vector 6 Occ=0.000000D+00 E=-1.897557D-02 MO Center= 2.3D-06, 2.3D-06, -5.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.838744 1 N s 26 -0.482121 2 H s - 35 -0.482118 3 H s 44 -0.482118 4 H s - 3 0.362038 1 N s 25 -0.231678 2 H s - 34 -0.231679 3 H s 43 -0.231679 4 H s + 4 0.838747 1 N s 26 -0.482122 2 H s + 35 -0.482119 3 H s 44 -0.482119 4 H s + 3 0.362035 1 N s 25 -0.231679 2 H s + 34 -0.231680 3 H s 43 -0.231680 4 H s - Vector 7 Occ=0.000000D+00 E= 2.625883D-02 + Vector 7 Occ=0.000000D+00 E= 2.625881D-02 MO Center= -5.1D-01, -5.1D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.670391 3 H s 44 -2.670084 4 H s - 11 0.463621 1 N px 12 -0.463528 1 N py - 34 0.281187 3 H s 43 -0.281154 4 H s + 35 2.670283 3 H s 44 -2.670187 4 H s + 11 0.463588 1 N px 12 -0.463559 1 N py + 34 0.281174 3 H s 43 -0.281163 4 H s - Vector 8 Occ=0.000000D+00 E= 2.625890D-02 + Vector 8 Occ=0.000000D+00 E= 2.625887D-02 MO Center= 5.1D-01, 5.1D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.083327 2 H s 35 -1.541397 3 H s - 44 -1.541929 4 H s 11 -0.463530 1 N px - 12 -0.463622 1 N py 25 0.324672 2 H s - 34 -0.162307 3 H s 43 -0.162363 4 H s + 26 3.083324 2 H s 35 -1.541578 3 H s + 44 -1.541745 4 H s 11 -0.463560 1 N px + 12 -0.463589 1 N py 25 0.324669 2 H s + 34 -0.162325 3 H s 43 -0.162342 4 H s - Vector 9 Occ=0.000000D+00 E= 8.636644D-02 + Vector 9 Occ=0.000000D+00 E= 8.636637D-02 MO Center= -2.7D-07, -2.7D-07, 6.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.123923 1 N s 13 -1.635864 1 N pz + 4 3.123926 1 N s 13 -1.635864 1 N pz 25 -0.792673 2 H s 34 -0.792678 3 H s 43 -0.792678 4 H s 26 -0.551965 2 H s 35 -0.551973 3 H s 44 -0.551973 4 H s - 3 0.329115 1 N s 7 0.240269 1 N pz + 3 0.329116 1 N s 7 0.240271 1 N pz Vector 10 Occ=0.000000D+00 E= 1.162640D-01 MO Center= -4.6D-06, -4.6D-06, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.968491 1 N s 26 -0.814504 2 H s + 4 3.968488 1 N s 26 -0.814503 2 H s 35 -0.814522 3 H s 44 -0.814522 4 H s - 25 -0.562139 2 H s 34 -0.562153 3 H s - 43 -0.562153 4 H s 39 -0.282221 3 H px - 49 -0.282221 4 H py 2 -0.253498 1 N s + 25 -0.562139 2 H s 34 -0.562152 3 H s + 43 -0.562152 4 H s 39 -0.282221 3 H px + 49 -0.282221 4 H py 2 -0.253497 1 N s - Vector 11 Occ=0.000000D+00 E= 1.388520D-01 + Vector 11 Occ=0.000000D+00 E= 1.388519D-01 MO Center= -2.2D-01, -2.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.286425 2 H s 25 2.179110 2 H s - 11 -2.021433 1 N px 12 -2.020162 1 N py - 35 -1.644104 3 H s 44 -1.642313 4 H s - 34 -1.090148 3 H s 43 -1.088961 4 H s - 8 -0.263426 1 N px 9 -0.263260 1 N py + 26 3.286419 2 H s 25 2.179112 2 H s + 11 -2.020902 1 N px 12 -2.020690 1 N py + 35 -1.643355 3 H s 44 -1.643056 4 H s + 34 -1.089655 3 H s 43 -1.089456 4 H s + 8 -0.263358 1 N px 9 -0.263330 1 N py - Vector 12 Occ=0.000000D+00 E= 1.388521D-01 + Vector 12 Occ=0.000000D+00 E= 1.388520D-01 MO Center= 2.2D-01, 2.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -2.845605 3 H s 44 2.846639 4 H s - 11 -2.020160 1 N px 12 2.021432 1 N py - 34 -1.886821 3 H s 43 1.887507 4 H s - 8 -0.263260 1 N px 9 0.263426 1 N py - 39 -0.199512 3 H px 49 0.199600 4 H py + 35 2.846030 3 H s 44 -2.846203 4 H s + 11 2.020688 1 N px 12 -2.020900 1 N py + 34 1.887108 3 H s 43 -1.887223 4 H s + 8 0.263330 1 N px 9 -0.263358 1 N py + 39 0.199548 3 H px 49 -0.199562 4 H py - Vector 13 Occ=0.000000D+00 E= 1.612768D-01 - MO Center= -4.8D-01, -4.7D-01, -4.7D-01, r^2= 6.4D+00 + Vector 13 Occ=0.000000D+00 E= 1.612766D-01 + MO Center= -4.7D-01, -4.7D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.048043 3 H s 44 -2.034816 4 H s - 11 0.650618 1 N px 12 -0.643357 1 N py - 39 0.512281 3 H px 49 -0.509755 4 H py - 41 0.301490 3 H pz 50 -0.299543 4 H pz - 5 -0.254813 1 N px 6 0.251969 1 N py + 35 2.043089 3 H s 44 -2.039851 4 H s + 11 0.647893 1 N px 12 -0.646115 1 N py + 39 0.511336 3 H px 49 -0.510717 4 H py + 41 0.300760 3 H pz 50 -0.300283 4 H pz + 5 -0.253743 1 N px 6 0.253047 1 N py - Vector 14 Occ=0.000000D+00 E= 1.612768D-01 - MO Center= 4.8D-01, 4.7D-01, -4.7D-01, r^2= 6.4D+00 + Vector 14 Occ=0.000000D+00 E= 1.612766D-01 + MO Center= 4.7D-01, 4.7D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.357234 2 H s 44 -1.190072 4 H s - 35 -1.167163 3 H s 12 -0.650615 1 N py - 11 -0.643354 1 N px 30 -0.407278 2 H px - 31 -0.405420 2 H py 32 0.347007 2 H pz - 40 0.270145 3 H py 48 0.270321 4 H px + 26 2.357281 2 H s 35 -1.175837 3 H s + 44 -1.181445 4 H s 11 -0.646112 1 N px + 12 -0.647889 1 N py 30 -0.406584 2 H px + 31 -0.406129 2 H py 32 0.347012 2 H pz + 40 0.270215 3 H py 48 0.270258 4 H px - Vector 15 Occ=0.000000D+00 E= 2.273281D-01 + Vector 15 Occ=0.000000D+00 E= 2.273280D-01 MO Center= 1.3D-06, 1.3D-06, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.522764 1 N s 25 -1.638693 2 H s - 34 -1.638690 3 H s 43 -1.638690 4 H s - 3 0.480970 1 N s 32 -0.412016 2 H pz + 4 4.522764 1 N s 25 -1.638692 2 H s + 34 -1.638689 3 H s 43 -1.638689 4 H s + 3 0.480969 1 N s 32 -0.412016 2 H pz 41 -0.412012 3 H pz 50 -0.412012 4 H pz 26 -0.357382 2 H s 35 -0.357382 3 H s - Vector 16 Occ=0.000000D+00 E= 2.331871D-01 + Vector 16 Occ=0.000000D+00 E= 2.331869D-01 MO Center= 6.9D-02, 6.9D-02, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.860028 2 H pz 40 -0.730800 3 H py - 48 -0.730836 4 H px 11 0.565594 1 N px - 12 0.565552 1 N py 25 0.464535 2 H s - 26 -0.450944 2 H s 41 -0.430044 3 H pz - 50 -0.429989 4 H pz 39 -0.300299 3 H px + 32 0.860028 2 H pz 40 -0.730815 3 H py + 48 -0.730822 4 H px 11 0.565579 1 N px + 12 0.565570 1 N py 25 0.464533 2 H s + 26 -0.450947 2 H s 41 -0.430022 3 H pz + 50 -0.430010 4 H pz 39 -0.300298 3 H px - Vector 17 Occ=0.000000D+00 E= 2.331871D-01 + Vector 17 Occ=0.000000D+00 E= 2.331870D-01 MO Center= -6.9D-02, -6.9D-02, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -0.744792 3 H pz 50 0.744823 4 H pz - 30 -0.639833 2 H px 31 0.639844 2 H py - 11 0.565554 1 N px 12 -0.565595 1 N py - 40 0.482285 3 H py 48 -0.482231 4 H px - 34 -0.402297 3 H s 43 0.402314 4 H s + 41 0.744804 3 H pz 50 -0.744810 4 H pz + 30 0.639838 2 H px 31 -0.639840 2 H py + 11 -0.565572 1 N px 12 0.565580 1 N py + 40 -0.482263 3 H py 48 0.482252 4 H px + 34 0.402302 3 H s 43 -0.402305 4 H s Vector 18 Occ=0.000000D+00 E= 3.477544D-01 MO Center= 3.8D-07, 3.8D-07, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.832125 1 N s 25 -2.091116 2 H s - 34 -2.091116 3 H s 43 -2.091116 4 H s - 13 -1.987645 1 N pz 10 -1.122147 1 N pz - 32 0.730484 2 H pz 41 0.730482 3 H pz - 50 0.730482 4 H pz 3 0.531355 1 N s + 4 5.832123 1 N s 25 -2.091115 2 H s + 34 -2.091115 3 H s 43 -2.091115 4 H s + 13 -1.987646 1 N pz 10 -1.122147 1 N pz + 32 0.730485 2 H pz 41 0.730482 3 H pz + 50 0.730482 4 H pz 3 0.531351 1 N s - Vector 19 Occ=0.000000D+00 E= 4.181532D-01 + Vector 19 Occ=0.000000D+00 E= 4.181531D-01 MO Center= 2.7D-07, 2.7D-07, -2.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -638,83 +648,328 @@ task dft property 30 1.079025 2 H px 31 -1.079025 2 H py 39 0.394951 3 H px 49 -0.394951 4 H py - Vector 20 Occ=0.000000D+00 E= 4.237060D-01 + Vector 20 Occ=0.000000D+00 E= 4.237059D-01 MO Center= -1.8D-02, -1.8D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -2.052276 1 N px 12 -2.050639 1 N py - 26 2.054576 2 H s 32 1.215123 2 H pz - 35 -1.027997 3 H s 44 -1.026577 4 H s - 25 0.930865 2 H s 40 0.916838 3 H py - 48 0.917499 4 H px 39 0.763774 3 H px + 11 2.051591 1 N px 12 2.051323 1 N py + 26 -2.054576 2 H s 32 -1.215123 2 H pz + 35 1.027403 3 H s 44 1.027171 4 H s + 25 -0.930864 2 H s 40 -0.917114 3 H py + 48 -0.917222 4 H px 39 -0.763549 3 H px - Vector 21 Occ=0.000000D+00 E= 4.237061D-01 + Vector 21 Occ=0.000000D+00 E= 4.237060D-01 MO Center= 1.8D-02, 1.8D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -2.050640 1 N px 12 2.052277 1 N py - 35 -1.778907 3 H s 44 1.779727 4 H s - 41 -1.052088 3 H pz 50 1.052573 4 H pz - 30 0.884412 2 H px 31 -0.884976 2 H py - 40 -0.828816 3 H py 48 0.828084 4 H px + 11 2.051325 1 N px 12 -2.051592 1 N py + 35 1.779250 3 H s 44 -1.779384 4 H s + 41 1.052291 3 H pz 50 -1.052370 4 H pz + 30 -0.884648 2 H px 31 0.884740 2 H py + 40 0.828510 3 H py 48 -0.828390 4 H px - Vector 22 Occ=0.000000D+00 E= 4.837830D-01 + Vector 22 Occ=0.000000D+00 E= 4.837829D-01 MO Center= 8.5D-07, 8.5D-07, -3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.644833 1 N s 4 3.912909 1 N s - 25 -1.986133 2 H s 34 -1.986131 3 H s - 43 -1.986131 4 H s 39 -1.231621 3 H px - 49 -1.231621 4 H py 30 0.901608 2 H px - 31 0.901608 2 H py 32 -0.753994 2 H pz + 3 4.644833 1 N s 4 3.912914 1 N s + 25 -1.986135 2 H s 34 -1.986133 3 H s + 43 -1.986133 4 H s 39 -1.231621 3 H px + 49 -1.231621 4 H py 30 0.901609 2 H px + 31 0.901609 2 H py 32 -0.753993 2 H pz - Vector 23 Occ=0.000000D+00 E= 5.179393D-01 + Vector 23 Occ=0.000000D+00 E= 5.179392D-01 MO Center= 4.3D-01, 4.3D-01, -3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.895143 2 H s 34 -3.447919 3 H s - 43 -3.447223 4 H s 30 -2.744363 2 H px - 31 -2.744322 2 H py 39 -1.988231 3 H px - 49 -1.987861 4 H py 8 -1.374091 1 N px - 9 -1.373931 1 N py 26 1.184371 2 H s + 25 6.895109 2 H s 34 -3.447612 3 H s + 43 -3.447497 4 H s 30 -2.744337 2 H px + 31 -2.744330 2 H py 39 -1.988069 3 H px + 49 -1.988008 4 H py 8 -1.374019 1 N px + 9 -1.373993 1 N py 26 1.184368 2 H s + Vector 24 Occ=0.000000D+00 E= 5.179393D-01 + MO Center= -4.3D-01, -4.3D-01, -3.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 5.971282 3 H s 43 -5.971349 4 H s + 39 3.180953 3 H px 49 -3.180991 4 H py + 8 1.373989 1 N px 9 -1.374015 1 N py + 40 -1.114739 3 H py 48 1.114741 4 H px + 35 1.025685 3 H s 44 -1.025697 4 H s - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09444597 + Vector 25 Occ=0.000000D+00 E= 5.396777D-01 + MO Center= 3.8D-05, 3.8D-05, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 8.290332 2 H s 34 -4.145190 3 H s + 43 -4.145139 4 H s 30 -2.245209 2 H px + 31 -2.245204 2 H py 39 -1.780408 3 H px + 49 -1.780389 4 H py 8 -1.158291 1 N px + 9 -1.158282 1 N py 11 -0.864951 1 N px - moments of inertia (a.u.) - ------------------ - 6.270836513213 0.000000000000 0.000000000000 - 0.000000000000 6.270836513213 0.000000000000 - 0.000000000000 0.000000000000 9.581929636545 + Vector 26 Occ=0.000000D+00 E= 5.396779D-01 + MO Center= -3.8D-05, -3.8D-05, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 7.179641 3 H s 43 -7.179671 4 H s + 39 2.513568 3 H px 49 -2.513581 4 H py + 40 -1.243691 3 H py 48 1.243687 4 H px + 8 1.158286 1 N px 9 -1.158295 1 N py + 11 0.864945 1 N px 12 -0.864952 1 N py - Multipole analysis of the density - --------------------------------- + Vector 27 Occ=0.000000D+00 E= 6.796088D-01 + MO Center= 2.7D-07, 2.7D-07, 3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.988571 1 N s 25 -1.812502 2 H s + 34 -1.812508 3 H s 43 -1.812508 4 H s + 21 -1.353575 1 N d 0 3 1.110334 1 N s + 32 -0.625812 2 H pz 41 -0.625812 3 H pz + 50 -0.625812 4 H pz 26 -0.284613 2 H s - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + Vector 28 Occ=0.000000D+00 E= 7.494592D-01 + MO Center= 9.7D-03, 9.7D-03, 7.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.341542 2 H s 19 -1.212143 1 N d -2 + 34 -1.170776 3 H s 43 -1.170765 4 H s + 32 0.996032 2 H pz 40 -0.911085 3 H py + 48 -0.911089 4 H px 20 -0.849321 1 N d -1 + 22 0.849325 1 N d 1 39 -0.731646 3 H px - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.621461 -0.310730 -0.310730 0.000000 + Vector 29 Occ=0.000000D+00 E= 7.494593D-01 + MO Center= -9.7D-03, -9.7D-03, 7.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.027831 3 H s 43 -2.027837 4 H s + 23 -1.212143 1 N d 2 30 0.873165 2 H px + 31 -0.873168 2 H py 41 0.862588 3 H pz + 50 -0.862590 4 H pz 20 -0.849325 1 N d -1 + 22 -0.849320 1 N d 1 40 -0.807488 3 H py - 2 2 0 0 -4.835633 -4.794700 -4.794700 4.753767 - 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 -4.835633 -4.794700 -4.794700 4.753767 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -7.058562 -4.154181 -4.154181 1.249799 + Vector 30 Occ=0.000000D+00 E= 8.960980D-01 + MO Center= 1.5D-07, 1.5D-07, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.540748 1 N s 25 -2.101204 2 H s + 34 -2.101203 3 H s 43 -2.101203 4 H s + 3 1.957697 1 N s 13 -0.960158 1 N pz + 24 0.792202 2 H s 33 0.792202 3 H s + 42 0.792202 4 H s 21 0.608123 1 N d 0 + Vector 31 Occ=0.000000D+00 E= 9.683286D-01 + MO Center= -3.7D-02, -3.7D-02, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.433300 2 H s 34 -2.216662 3 H s + 43 -2.216640 4 H s 8 -1.640531 1 N px + 9 -1.640521 1 N py 30 -1.105622 2 H px + 31 -1.105623 2 H py 32 0.841944 2 H pz + 19 0.767132 1 N d -2 39 -0.700227 3 H px - Parallel integral file used 19 records with 0 large values + Vector 32 Occ=0.000000D+00 E= 9.683286D-01 + MO Center= 3.7D-02, 3.7D-02, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.839346 3 H s 43 -3.839359 4 H s + 8 1.640522 1 N px 9 -1.640531 1 N py + 39 1.339679 3 H px 49 -1.339683 4 H py + 23 0.767131 1 N d 2 41 0.729144 3 H pz + 50 -0.729146 4 H pz 33 -0.487638 3 H s + + Vector 33 Occ=0.000000D+00 E= 1.090849D+00 + MO Center= 1.1D-07, 1.1D-07, 7.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.338035 1 N s 10 -2.528691 1 N pz + 25 -1.327814 2 H s 34 -1.327814 3 H s + 43 -1.327814 4 H s 7 0.998504 1 N pz + 13 -0.863730 1 N pz 3 0.671097 1 N s + 32 0.643238 2 H pz 41 0.643238 3 H pz + + Vector 34 Occ=0.000000D+00 E= 1.551486D+00 + MO Center= -3.1D-02, -3.1D-02, 9.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 5.026950 2 H s 34 -2.513638 3 H s + 43 -2.513311 4 H s 8 -2.317149 1 N px + 9 -2.316975 1 N py 19 -1.258293 1 N d -2 + 24 1.178242 2 H s 11 -1.153109 1 N px + 12 -1.153022 1 N py 26 1.050600 2 H s + + Vector 35 Occ=0.000000D+00 E= 1.551486D+00 + MO Center= 3.1D-02, 3.1D-02, 9.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.353372 3 H s 43 -4.353561 4 H s + 8 2.316975 1 N px 9 -2.317149 1 N py + 23 -1.258293 1 N d 2 11 1.153022 1 N px + 12 -1.153109 1 N py 39 1.047646 3 H px + 49 -1.047688 4 H py 33 1.020366 3 H s + + Vector 36 Occ=0.000000D+00 E= 1.678139D+00 + MO Center= -4.2D-08, -4.2D-08, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.659053 3 H py 45 -0.659053 4 H px + 40 -0.626924 3 H py 48 0.626924 4 H px + 27 0.482460 2 H px 28 -0.482460 2 H py + 30 -0.458941 2 H px 31 0.458941 2 H py + 36 0.176593 3 H px 46 -0.176593 4 H py + + Vector 37 Occ=0.000000D+00 E= 1.796641D+00 + MO Center= 2.0D-01, 2.0D-01, -1.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.312461 2 H s 34 -2.156231 3 H s + 43 -2.156222 4 H s 19 -1.522937 1 N d -2 + 30 -1.274879 2 H px 31 -1.274878 2 H py + 8 -1.169489 1 N px 9 -1.169486 1 N py + 39 -1.072103 3 H px 49 -1.072100 4 H py + + Vector 38 Occ=0.000000D+00 E= 1.796641D+00 + MO Center= -2.0D-01, -2.0D-01, -1.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.734695 3 H s 43 -3.734700 4 H s + 23 -1.522936 1 N d 2 39 1.391949 3 H px + 49 -1.391951 4 H py 8 1.169485 1 N px + 9 -1.169488 1 N py 40 -0.837958 3 H py + 48 0.837957 4 H px 38 0.769725 3 H pz + + Vector 39 Occ=0.000000D+00 E= 1.844554D+00 + MO Center= -1.2D-06, -1.2D-06, -2.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.747673 1 N s 4 2.171587 1 N s + 25 -1.447559 2 H s 34 -1.447576 3 H s + 43 -1.447576 4 H s 21 -1.159318 1 N d 0 + 2 -0.931474 1 N s 29 -0.677670 2 H pz + 38 -0.677673 3 H pz 47 -0.677673 4 H pz + + Vector 40 Occ=0.000000D+00 E= 2.027530D+00 + MO Center= 9.7D-02, 9.7D-02, -1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.387005 2 H s 8 -0.910713 1 N px + 9 -0.910712 1 N py 34 -0.693503 3 H s + 43 -0.693502 4 H s 20 0.688833 1 N d -1 + 22 -0.688834 1 N d 1 24 0.661142 2 H s + 37 0.600954 3 H py 45 0.600954 4 H px + + Vector 41 Occ=0.000000D+00 E= 2.027530D+00 + MO Center= -9.7D-02, -9.7D-02, -1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.201180 3 H s 43 -1.201181 4 H s + 8 0.910711 1 N px 9 -0.910712 1 N py + 20 0.688834 1 N d -1 22 0.688833 1 N d 1 + 36 0.587110 3 H px 46 -0.587110 4 H py + 33 0.572565 3 H s 42 -0.572566 4 H s + + Vector 42 Occ=0.000000D+00 E= 2.075759D+00 + MO Center= 9.7D-02, 9.7D-02, -1.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.229317 2 H s 8 -2.215500 1 N px + 9 -2.215481 1 N py 34 -2.114678 3 H s + 43 -2.114646 4 H s 30 -1.294593 2 H px + 31 -1.294592 2 H py 24 0.940809 2 H s + 39 -0.897846 3 H px 49 -0.897833 4 H py + + Vector 43 Occ=0.000000D+00 E= 2.075759D+00 + MO Center= -9.7D-02, -9.7D-02, -1.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.662689 3 H s 43 -3.662707 4 H s + 8 2.215482 1 N px 9 -2.215501 1 N py + 39 1.523656 3 H px 49 -1.523664 4 H py + 33 0.814763 3 H s 42 -0.814767 4 H s + 20 0.749229 1 N d -1 22 0.749222 1 N d 1 + + Vector 44 Occ=0.000000D+00 E= 2.087333D+00 + MO Center= 8.2D-07, 8.1D-07, -1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 7.294448 1 N s 4 2.898837 1 N s + 2 -2.445246 1 N s 25 -2.103030 2 H s + 34 -2.103020 3 H s 43 -2.103020 4 H s + 10 -1.472528 1 N pz 1 -1.201563 1 N s + 39 -0.903726 3 H px 49 -0.903726 4 H py + + Vector 45 Occ=0.000000D+00 E= 2.351433D+00 + MO Center= -4.0D-08, -4.0D-08, -2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.629107 1 N s 4 2.576169 1 N s + 25 -1.550885 2 H s 34 -1.550885 3 H s + 43 -1.550885 4 H s 10 -1.145185 1 N pz + 16 0.818455 1 N d 0 36 -0.639015 3 H px + 46 -0.639015 4 H py 24 -0.574004 2 H s + + Vector 46 Occ=0.000000D+00 E= 2.558617D+00 + MO Center= -4.1D-02, -4.1D-02, 1.2D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.377029 2 H s 14 0.937707 1 N d -2 + 34 -0.688515 3 H s 43 -0.688514 4 H s + 8 -0.665275 1 N px 9 -0.665274 1 N py + 15 0.552413 1 N d -1 17 -0.552414 1 N d 1 + 37 0.549165 3 H py 45 0.549165 4 H px + + Vector 47 Occ=0.000000D+00 E= 2.558617D+00 + MO Center= 4.1D-02, 4.1D-02, 1.2D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.192542 3 H s 43 -1.192543 4 H s + 18 0.937707 1 N d 2 8 0.665274 1 N px + 9 -0.665275 1 N py 15 0.552414 1 N d -1 + 17 0.552413 1 N d 1 27 -0.460459 2 H px + 28 0.460459 2 H py 23 -0.420919 1 N d 2 + + Vector 48 Occ=0.000000D+00 E= 2.727221D+00 + MO Center= -2.4D-08, -2.4D-08, -1.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 4.991685 1 N s 4 2.370854 1 N s + 25 -1.625365 2 H s 34 -1.625364 3 H s + 43 -1.625364 4 H s 10 -1.593167 1 N pz + 24 -1.076016 2 H s 33 -1.076016 3 H s + 42 -1.076016 4 H s 16 -0.976033 1 N d 0 + + Vector 49 Occ=0.000000D+00 E= 3.133608D+00 + MO Center= 6.0D-02, 6.0D-02, 3.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.637350 2 H s 8 -2.390959 1 N px + 9 -2.390953 1 N py 24 2.027231 2 H s + 34 -1.818679 3 H s 43 -1.818670 4 H s + 14 -1.106640 1 N d -2 33 -1.013618 3 H s + 42 -1.013613 4 H s 30 -0.781494 2 H px + + Vector 50 Occ=0.000000D+00 E= 3.133608D+00 + MO Center= -6.0D-02, -6.0D-02, 3.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.150035 3 H s 43 -3.150040 4 H s + 8 2.390953 1 N px 9 -2.390959 1 N py + 33 1.755632 3 H s 42 -1.755635 4 H s + 18 -1.106640 1 N d 2 39 0.945641 3 H px + 49 -0.945642 4 H py 36 0.930741 3 H px ----------------------------------------- Chemical Shielding Tensors (GIAO, in ppm) ----------------------------------------- + + Grid_pts file = ./prop_nh3_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 28 Max. recs in file = 506625431 + + 0 giaofock schwarz done = 100.00% + 0 giaofock schwarz done = 100.00% NWChem CPHF Module ------------------ @@ -729,16 +984,7 @@ task dft property max iterations = 50 max subspace = 30 - - Integral file = ./prop_nh3_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 27 Max. records in file = 3029 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 4.515D+04 #integrals = 7.948D+05 #direct = 0.0% #cached =100.0% - - SCF residual: 7.681732325469731E-006 + SCF residual: 3.1727450239199137E-005 Iterative solution of linear equations @@ -747,69 +993,70 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 80.4 + Start time 16.3 iter nsub residual time ---- ------ -------- --------- - 1 3 1.24D-01 99.5 - 2 6 7.11D-03 118.7 - 3 9 1.16D-04 137.9 - 4 12 5.77D-06 157.1 + 1 3 1.24D-01 17.9 + 2 6 7.08D-03 19.5 + 3 9 1.16D-04 21.4 + 4 12 5.77D-06 22.9 - Parallel integral file used 19 records with 0 large values + Wrote CPHF data to ./prop_nh3_dat.shieldcphf + Calc. par tensor-> nonrel Atom: 1 N Diamagnetic - 297.1591 0.0000 0.0000 - 0.0000 297.1591 0.0000 - 0.0000 0.0000 265.3871 + 297.4728 0.0000 -0.0000 + 0.0000 297.4728 -0.0000 + -0.0000 -0.0000 267.8703 Paramagnetic - -20.3776 0.0000 0.0000 - 0.0000 -20.3776 0.0000 - 0.0000 0.0000 -26.0952 + -20.6919 -0.0000 -0.0000 + -0.0000 -20.6919 -0.0000 + -0.0000 -0.0000 -28.5776 Total Shielding Tensor - 276.7814 0.0000 0.0000 - 0.0000 276.7814 0.0000 - 0.0000 0.0000 239.2919 + 276.7809 0.0000 -0.0000 + 0.0000 276.7809 -0.0000 + -0.0000 -0.0000 239.2926 - isotropic = 264.2849 - anisotropy = 18.7448 + isotropic = 264.2848 + anisotropy = 18.7442 Principal Components and Axis System 1 2 3 - 276.7814 276.7814 239.2919 + 276.7809 276.7809 239.2926 - 1 0.7070 0.7072 0.0000 - 2 0.7072 -0.7070 0.0000 - 3 0.0000 0.0000 1.0000 + 1 0.7071 -0.7071 0.0000 + 2 0.7071 0.7071 0.0000 + 3 -0.0000 -0.0000 1.0000 Atom: 2 H Diamagnetic - 32.1054 4.1772 -1.6408 - 4.1772 32.1054 -1.6408 - -1.6408 -1.6408 23.9921 + 31.8726 4.2263 -2.0031 + 4.2263 31.8726 -2.0031 + -2.0031 -2.0031 24.3355 Paramagnetic - 1.4051 2.0013 -1.4584 - 2.0013 1.4051 -1.4584 - -1.4584 -1.4584 3.7165 + 1.6378 1.9523 -1.0960 + 1.9523 1.6378 -1.0960 + -1.0960 -1.0960 3.3730 Total Shielding Tensor - 33.5105 6.1785 -3.0991 - 6.1785 33.5105 -3.0991 - -3.0991 -3.0991 27.7086 + 33.5105 6.1786 -3.0991 + 6.1786 33.5105 -3.0991 + -3.0991 -3.0991 27.7085 isotropic = 31.5765 anisotropy = 14.3170 Principal Components and Axis System 1 2 3 - 41.1212 27.3320 26.2764 + 41.1212 27.3319 26.2764 1 0.6721 0.7071 0.2196 2 0.6721 -0.7071 0.2196 @@ -819,19 +1066,19 @@ Iterative solution of linear equations Atom: 3 H Diamagnetic - 35.7229 -2.0886 2.2413 - -2.0886 28.4878 -0.6006 - 2.2413 -0.6006 23.9921 + 35.5327 -2.1131 2.7363 + -2.1131 28.2126 -0.7332 + 2.7363 -0.7332 24.3355 Paramagnetic - 3.1383 -1.0007 1.9922 - -1.0007 -0.3281 -0.5338 - 1.9922 -0.5338 3.7165 + 3.3286 -0.9761 1.4972 + -0.9761 -0.0529 -0.4012 + 1.4972 -0.4012 3.3731 Total Shielding Tensor 38.8612 -3.0893 4.2335 -3.0893 28.1597 -1.1344 - 4.2335 -1.1344 27.7086 + 4.2335 -1.1344 27.7085 isotropic = 31.5765 anisotropy = 14.3170 @@ -840,27 +1087,27 @@ Iterative solution of linear equations 1 2 3 41.1212 27.3319 26.2764 - 1 0.9181 0.2588 -0.3000 + 1 0.9182 0.2588 -0.3000 2 -0.2460 0.9659 0.0804 - 3 0.3106 0.0000 0.9505 + 3 0.3106 -0.0000 0.9505 Atom: 4 H Diamagnetic - 28.4878 -2.0886 -0.6006 - -2.0886 35.7229 2.2413 - -0.6006 2.2413 23.9921 + 28.2126 -2.1131 -0.7332 + -2.1131 35.5327 2.7363 + -0.7332 2.7363 24.3355 Paramagnetic - -0.3281 -1.0007 -0.5338 - -1.0007 3.1383 1.9922 - -0.5338 1.9922 3.7165 + -0.0529 -0.9761 -0.4012 + -0.9761 3.3286 1.4972 + -0.4012 1.4972 3.3731 Total Shielding Tensor 28.1597 -3.0893 -1.1344 -3.0893 38.8612 4.2335 - -1.1344 4.2335 27.7086 + -1.1344 4.2335 27.7085 isotropic = 31.5765 anisotropy = 14.3170 @@ -870,13 +1117,13 @@ Iterative solution of linear equations 41.1212 27.3319 26.2764 1 -0.2460 0.9659 0.0804 - 2 0.9181 0.2588 -0.3000 - 3 0.3106 0.0000 0.9505 + 2 0.9182 0.2588 -0.3000 + 3 0.3106 -0.0000 0.9505 - Task times cpu: 157.1s wall: 157.3s + Task times cpu: 17.7s wall: 23.0s NWChem Input Module @@ -899,6 +1146,16 @@ Iterative solution of linear equations property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n aug-cc-pvdz 9 23 4s3p2d + h aug-cc-pvdz 5 9 3s2p + + Caching 1-el integrals itol2e modified to match energy convergence criterion. @@ -917,9 +1174,9 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 50 number of shells: 24 - Convergence on energy requested: 1.00D-07 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -948,7 +1205,7 @@ Iterative solution of linear equations 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): 10 stored Fock matrices. @@ -960,11 +1217,11 @@ Iterative solution of linear equations Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 16 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 movecs_read: failing reading from ./prop_nh3_dat.movecs Duplicating RHF/ROHF vectors for UHF @@ -973,44 +1230,36 @@ Iterative solution of linear equations property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ - Time after variat. SCF: 157.1 - Time prior to 1st pass: 157.1 - - Integral file = ./prop_nh3_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 27 Max. records in file = 3033 - No. of bits per label = 8 No. of bits per value = 64 - #quartets = 4.515D+04 #integrals = 7.946D+05 #direct = 0.0% #cached =100.0% + ---------------------------------------------- + Quadratically convergent UKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 30 + Integral*density screening: 1.000E-08 + ---------------------------------------------- Grid_pts file = ./prop_nh3_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 54 Max. recs in file = 16161 + Max. records in memory = 28 Max. recs in file = 506625431 - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 10.67 10671678 - Stack Space remaining (MW): 13.11 13106643 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.5705956434 -6.84D+01 6.30D-08 7.38D-12 169.0 - 6.30D-08 7.38D-12 - d= 0,ls=0.0,diis 2 -56.5705956434 -5.68D-13 3.09D-08 1.14D-11 179.8 - 3.09D-08 1.14D-11 + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -56.5705956433 2.24D-05 5.01D-06 19.0 - Total DFT energy = -56.570595643437 - One electron energy = -99.318924297605 - Coulomb energy = 38.956000793647 - Exchange-Corr. energy = -8.004321677588 + Total DFT energy = -56.570595643285 + One electron energy = -99.318933412703 + Coulomb energy = 38.956010349377 + Exchange-Corr. energy = -8.004322118067 Nuclear repulsion energy = 11.796649538108 - Numeric. integr. density = 10.000000289728 + Numeric. integr. density = 10.000000289724 - Total iterative time = 22.7s + Total iterative time = 1.0s @@ -1018,169 +1267,182 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.432276D+01 - MO Center= 5.0D-11, 5.0D-11, 1.2D-01, r^2= 2.0D-02 + MO Center= 5.1D-11, 5.1D-11, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.006027 1 N s + 1 1.006027 1 N s 3 -0.025263 1 N s - Vector 2 Occ=1.000000D+00 E=-8.564005D-01 - MO Center= -9.6D-09, -9.6D-09, -8.5D-02, r^2= 6.9D-01 + Vector 2 Occ=1.000000D+00 E=-8.564010D-01 + MO Center= -9.7D-09, -9.7D-09, -8.5D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.419294 1 N s 3 0.250421 1 N s - 24 0.200167 2 H s 33 0.200167 3 H s - 42 0.200167 4 H s + 2 0.419295 1 N s 3 0.250426 1 N s + 24 0.200166 2 H s 33 0.200166 3 H s + 42 0.200166 4 H s 7 -0.098420 1 N pz + 4 0.032211 1 N s 36 0.031549 3 H px + 46 0.031549 4 H py - Vector 3 Occ=1.000000D+00 E=-4.609956D-01 + Vector 3 Occ=1.000000D+00 E=-4.609961D-01 MO Center= 1.3D-01, 1.3D-01, -6.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.398436 2 H s 5 0.336049 1 N px - 6 0.336052 1 N py 25 0.266093 2 H s - 33 -0.199216 3 H s 42 -0.199220 4 H s + 24 0.398434 2 H s 5 0.336103 1 N px + 6 0.335998 1 N py 25 0.266090 2 H s + 33 -0.199271 3 H s 42 -0.199163 4 H s + 34 -0.133081 3 H s 43 -0.133009 4 H s + 8 0.085878 1 N px 9 0.085852 1 N py - Vector 4 Occ=1.000000D+00 E=-4.609956D-01 + Vector 4 Occ=1.000000D+00 E=-4.609961D-01 MO Center= -1.3D-01, -1.3D-01, -6.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.345057 3 H s 42 -0.345055 4 H s - 5 -0.336052 1 N px 6 0.336049 1 N py - 34 0.230443 3 H s 43 -0.230442 4 H s + 33 -0.345023 3 H s 42 0.345085 4 H s + 5 0.335998 1 N px 6 -0.336103 1 N py + 34 -0.230420 3 H s 43 0.230461 4 H s + 8 0.085852 1 N px 9 -0.085878 1 N py + 39 -0.039587 3 H px 49 0.039594 4 H py - Vector 5 Occ=1.000000D+00 E=-2.785312D-01 + Vector 5 Occ=1.000000D+00 E=-2.785316D-01 MO Center= 9.1D-09, 9.1D-09, 2.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.543141 1 N pz 10 0.339428 1 N pz - 3 0.298105 1 N s 2 0.153224 1 N s + 7 0.543137 1 N pz 10 0.339431 1 N pz + 3 0.298111 1 N s 2 0.153226 1 N s + 4 0.108947 1 N s 24 -0.103722 2 H s + 33 -0.103722 3 H s 42 -0.103722 4 H s + 13 0.086882 1 N pz 25 -0.057621 2 H s - Vector 6 Occ=0.000000D+00 E=-1.897524D-02 + Vector 6 Occ=0.000000D+00 E=-1.897538D-02 MO Center= 2.6D-06, 2.6D-06, -5.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.838720 1 N s 26 -0.482118 2 H s 35 -0.482114 3 H s 44 -0.482114 4 H s - 3 0.362034 1 N s 25 -0.231672 2 H s + 3 0.362030 1 N s 25 -0.231672 2 H s 34 -0.231673 3 H s 43 -0.231673 4 H s + 2 0.135377 1 N s 10 -0.120803 1 N pz - Vector 7 Occ=0.000000D+00 E= 2.625926D-02 + Vector 7 Occ=0.000000D+00 E= 2.625906D-02 MO Center= -5.1D-01, -5.1D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.670254 3 H s 44 -2.670194 4 H s - 11 0.463575 1 N px 12 -0.463557 1 N py - 34 0.281165 3 H s 43 -0.281159 4 H s + 35 2.670180 3 H s 44 -2.670268 4 H s + 11 0.463553 1 N px 12 -0.463579 1 N py + 34 0.281157 3 H s 43 -0.281166 4 H s + 8 0.135229 1 N px 9 -0.135237 1 N py + 5 0.104084 1 N px 6 -0.104090 1 N py - Vector 8 Occ=0.000000D+00 E= 2.625933D-02 + Vector 8 Occ=0.000000D+00 E= 2.625914D-02 MO Center= 5.1D-01, 5.1D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.083311 2 H s 35 -1.541603 3 H s - 44 -1.541707 4 H s 11 -0.463558 1 N px - 12 -0.463576 1 N py 25 0.324662 2 H s - 34 -0.162324 3 H s 43 -0.162335 4 H s + 26 3.083311 2 H s 35 -1.541731 3 H s + 44 -1.541579 4 H s 11 -0.463581 1 N px + 12 -0.463554 1 N py 25 0.324661 2 H s + 34 -0.162337 3 H s 43 -0.162321 4 H s + 8 -0.135238 1 N px 9 -0.135230 1 N py - Vector 9 Occ=0.000000D+00 E= 8.636682D-02 + Vector 9 Occ=0.000000D+00 E= 8.636675D-02 MO Center= -3.2D-07, -3.2D-07, 6.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.123870 1 N s 13 -1.635862 1 N pz - 25 -0.792661 2 H s 34 -0.792665 3 H s - 43 -0.792665 4 H s 26 -0.551957 2 H s - 35 -0.551965 3 H s 44 -0.551965 4 H s - 3 0.329107 1 N s 7 0.240269 1 N pz + 4 3.123852 1 N s 13 -1.635863 1 N pz + 25 -0.792658 2 H s 34 -0.792663 3 H s + 43 -0.792663 4 H s 26 -0.551953 2 H s + 35 -0.551961 3 H s 44 -0.551961 4 H s + 3 0.329107 1 N s 7 0.240270 1 N pz - Vector 10 Occ=0.000000D+00 E= 1.162648D-01 + Vector 10 Occ=0.000000D+00 E= 1.162645D-01 MO Center= -4.0D-06, -4.0D-06, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.968495 1 N s 26 -0.814509 2 H s - 35 -0.814526 3 H s 44 -0.814526 4 H s - 25 -0.562138 2 H s 34 -0.562149 3 H s - 43 -0.562149 4 H s 39 -0.282222 3 H px + 4 3.968509 1 N s 26 -0.814512 2 H s + 35 -0.814528 3 H s 44 -0.814528 4 H s + 25 -0.562141 2 H s 34 -0.562153 3 H s + 43 -0.562153 4 H s 39 -0.282222 3 H px 49 -0.282222 4 H py 2 -0.253498 1 N s - Vector 11 Occ=0.000000D+00 E= 1.388524D-01 + Vector 11 Occ=0.000000D+00 E= 1.388522D-01 MO Center= -2.2D-01, -2.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.286404 2 H s 25 2.179111 2 H s - 11 -2.020981 1 N px 12 -2.020600 1 N py - 35 -1.643467 3 H s 44 -1.642930 4 H s - 34 -1.089733 3 H s 43 -1.089378 4 H s - 8 -0.263369 1 N px 9 -0.263319 1 N py + 26 3.286401 2 H s 25 2.179109 2 H s + 11 -2.021943 1 N px 12 -2.019635 1 N py + 35 -1.644822 3 H s 44 -1.641572 4 H s + 34 -1.090632 3 H s 43 -1.088477 4 H s + 8 -0.263494 1 N px 9 -0.263194 1 N py - Vector 12 Occ=0.000000D+00 E= 1.388525D-01 + Vector 12 Occ=0.000000D+00 E= 1.388523D-01 MO Center= 2.2D-01, 2.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -2.845950 3 H s 44 2.846260 4 H s - 11 -2.020598 1 N px 12 2.020979 1 N py - 34 -1.887063 3 H s 43 1.887268 4 H s - 8 -0.263319 1 N px 9 0.263369 1 N py - 39 -0.199537 3 H px 49 0.199563 4 H py + 35 2.845164 3 H s 44 -2.847040 4 H s + 11 2.019633 1 N px 12 -2.021941 1 N py + 34 1.886542 3 H s 43 -1.887786 4 H s + 8 0.263194 1 N px 9 -0.263494 1 N py + 39 0.199470 3 H px 49 -0.199630 4 H py - Vector 13 Occ=0.000000D+00 E= 1.612770D-01 + Vector 13 Occ=0.000000D+00 E= 1.612767D-01 MO Center= -4.7D-01, -4.7D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.041770 3 H s 44 -2.041226 4 H s - 11 0.647170 1 N px 12 -0.646871 1 N py - 39 0.511079 3 H px 49 -0.510976 4 H py - 41 0.300564 3 H pz 50 -0.300484 4 H pz - 5 -0.253454 1 N px 6 0.253337 1 N py + 35 2.042105 3 H s 44 -2.040895 4 H s + 11 0.647354 1 N px 12 -0.646690 1 N py + 39 0.511144 3 H px 49 -0.510913 4 H py + 41 0.300611 3 H pz 50 -0.300433 4 H pz + 5 -0.253525 1 N px 6 0.253265 1 N py - Vector 14 Occ=0.000000D+00 E= 1.612770D-01 + Vector 14 Occ=0.000000D+00 E= 1.612767D-01 MO Center= 4.7D-01, 4.7D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.357315 2 H s 35 -1.178187 3 H s - 44 -1.179129 4 H s 11 -0.646869 1 N px - 12 -0.647167 1 N py 30 -0.406395 2 H px - 31 -0.406319 2 H py 32 0.347015 2 H pz - 40 0.270232 3 H py 48 0.270240 4 H px + 26 2.357317 2 H s 35 -1.177612 3 H s + 44 -1.179707 4 H s 11 -0.646687 1 N px + 12 -0.647351 1 N py 30 -0.406443 2 H px + 31 -0.406273 2 H py 32 0.347013 2 H pz + 40 0.270228 3 H py 48 0.270244 4 H px - Vector 15 Occ=0.000000D+00 E= 2.273283D-01 - MO Center= 1.3D-06, 1.3D-06, -1.3D-01, r^2= 5.2D+00 + Vector 15 Occ=0.000000D+00 E= 2.273281D-01 + MO Center= 1.2D-06, 1.2D-06, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.522757 1 N s 25 -1.638687 2 H s - 34 -1.638684 3 H s 43 -1.638684 4 H s - 3 0.480964 1 N s 32 -0.412017 2 H pz + 4 4.522764 1 N s 25 -1.638690 2 H s + 34 -1.638687 3 H s 43 -1.638687 4 H s + 3 0.480965 1 N s 32 -0.412017 2 H pz 41 -0.412013 3 H pz 50 -0.412013 4 H pz - 26 -0.357382 2 H s 35 -0.357383 3 H s + 26 -0.357383 2 H s 35 -0.357383 3 H s - Vector 16 Occ=0.000000D+00 E= 2.331871D-01 - MO Center= 6.9D-02, 6.9D-02, -1.5D-01, r^2= 4.6D+00 + Vector 16 Occ=0.000000D+00 E= 2.331870D-01 + MO Center= 6.9D-02, 6.8D-02, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.860027 2 H pz 40 -0.730811 3 H py - 48 -0.730825 4 H px 11 0.565585 1 N px - 12 0.565568 1 N py 25 0.464526 2 H s - 26 -0.450952 2 H s 41 -0.430026 3 H pz - 50 -0.430005 4 H pz 39 -0.300296 3 H px + 32 0.860027 2 H pz 40 -0.731609 3 H py + 48 -0.730026 4 H px 11 0.564646 1 N px + 12 0.566503 1 N py 25 0.464532 2 H s + 26 -0.450948 2 H s 50 -0.431238 4 H pz + 41 -0.428793 3 H pz 39 -0.300212 3 H px - Vector 17 Occ=0.000000D+00 E= 2.331871D-01 - MO Center= -6.9D-02, -6.9D-02, -1.5D-01, r^2= 4.6D+00 + Vector 17 Occ=0.000000D+00 E= 2.331870D-01 + MO Center= -6.9D-02, -6.8D-02, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -0.744800 3 H pz 50 0.744813 4 H pz - 30 -0.639837 2 H px 31 0.639841 2 H py - 11 0.565570 1 N px 12 -0.565586 1 N py - 40 0.482267 3 H py 48 -0.482246 4 H px - 34 -0.402294 3 H s 43 0.402301 4 H s + 41 0.745512 3 H pz 50 -0.744100 4 H pz + 30 0.640072 2 H px 31 -0.639604 2 H py + 11 -0.566504 1 N px 12 0.564648 1 N py + 40 -0.481058 3 H py 48 0.483457 4 H px + 34 0.402684 3 H s 43 -0.401922 4 H s - Vector 18 Occ=0.000000D+00 E= 3.477548D-01 + Vector 18 Occ=0.000000D+00 E= 3.477547D-01 MO Center= 3.3D-07, 3.3D-07, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.832141 1 N s 25 -2.091119 2 H s - 34 -2.091118 3 H s 43 -2.091118 4 H s - 13 -1.987648 1 N pz 10 -1.122146 1 N pz - 32 0.730484 2 H pz 41 0.730482 3 H pz - 50 0.730482 4 H pz 3 0.531349 1 N s + 4 5.832132 1 N s 25 -2.091115 2 H s + 34 -2.091115 3 H s 43 -2.091115 4 H s + 13 -1.987647 1 N pz 10 -1.122146 1 N pz + 32 0.730485 2 H pz 41 0.730483 3 H pz + 50 0.730483 4 H pz 3 0.531342 1 N s - Vector 19 Occ=0.000000D+00 E= 4.181533D-01 + Vector 19 Occ=0.000000D+00 E= 4.181531D-01 MO Center= 2.7D-07, 2.7D-07, -2.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1188,214 +1450,497 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 30 1.079025 2 H px 31 -1.079025 2 H py 39 0.394951 3 H px 49 -0.394951 4 H py - Vector 20 Occ=0.000000D+00 E= 4.237062D-01 + Vector 20 Occ=0.000000D+00 E= 4.237060D-01 MO Center= -1.8D-02, -1.8D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -2.051708 1 N px 12 -2.051206 1 N py - 26 2.054577 2 H s 32 1.215122 2 H pz - 35 -1.027506 3 H s 44 -1.027070 4 H s - 25 0.930848 2 H s 40 0.917067 3 H py - 48 0.917270 4 H px 39 0.763592 3 H px + 11 2.051929 1 N px 12 2.050987 1 N py + 26 -2.054579 2 H s 32 -1.215123 2 H pz + 35 1.027697 3 H s 44 1.026881 4 H s + 25 -0.930858 2 H s 40 -0.916978 3 H py + 48 -0.917358 4 H px 39 -0.763661 3 H px - Vector 21 Occ=0.000000D+00 E= 4.237062D-01 + Vector 21 Occ=0.000000D+00 E= 4.237061D-01 MO Center= 1.8D-02, 1.8D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -2.051207 1 N px 12 2.051710 1 N py - 35 -1.779192 3 H s 44 1.779444 4 H s - 41 -1.052254 3 H pz 50 1.052403 4 H pz - 30 0.884609 2 H px 31 -0.884782 2 H py - 40 -0.828565 3 H py 48 0.828340 4 H px + 11 2.050989 1 N px 12 -2.051930 1 N py + 35 1.779084 3 H s 44 -1.779556 4 H s + 41 1.052190 3 H pz 50 -1.052469 4 H pz + 30 -0.884532 2 H px 31 0.884857 2 H py + 40 0.828661 3 H py 48 -0.828241 4 H px - Vector 22 Occ=0.000000D+00 E= 4.837833D-01 + Vector 22 Occ=0.000000D+00 E= 4.837831D-01 MO Center= 8.9D-07, 8.9D-07, -3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.644833 1 N s 4 3.912924 1 N s - 25 -1.986138 2 H s 34 -1.986135 3 H s - 43 -1.986135 4 H s 39 -1.231621 3 H px + 3 4.644833 1 N s 4 3.912928 1 N s + 25 -1.986139 2 H s 34 -1.986136 3 H s + 43 -1.986136 4 H s 39 -1.231621 3 H px 49 -1.231621 4 H py 30 0.901609 2 H px - 31 0.901609 2 H py 32 -0.753993 2 H pz + 31 0.901609 2 H py 32 -0.753992 2 H pz - Vector 23 Occ=0.000000D+00 E= 5.179396D-01 + Vector 23 Occ=0.000000D+00 E= 5.179392D-01 MO Center= 4.3D-01, 4.3D-01, -3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.895138 2 H s 34 -3.447677 3 H s - 43 -3.447462 4 H s 30 -2.744346 2 H px - 31 -2.744333 2 H py 39 -1.988101 3 H px - 49 -1.987986 4 H py 8 -1.374035 1 N px - 9 -1.373986 1 N py 26 1.184374 2 H s + 25 6.895102 2 H s 34 -3.447684 3 H s + 43 -3.447418 4 H s 30 -2.744338 2 H px + 31 -2.744322 2 H py 39 -1.988107 3 H px + 49 -1.987965 4 H py 8 -1.374036 1 N px + 9 -1.373975 1 N py 26 1.184371 2 H s + + Vector 24 Occ=0.000000D+00 E= 5.179393D-01 + MO Center= -4.3D-01, -4.3D-01, -3.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 5.971233 3 H s 43 -5.971387 4 H s + 39 3.180925 3 H px 49 -3.181014 4 H py + 8 1.373971 1 N px 9 -1.374032 1 N py + 40 -1.114737 3 H py 48 1.114740 4 H px + 35 1.025680 3 H s 44 -1.025706 4 H s + + Vector 25 Occ=0.000000D+00 E= 5.396777D-01 + MO Center= 3.7D-05, 3.7D-05, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 8.290339 2 H s 34 -4.144196 3 H s + 43 -4.146141 4 H s 30 -2.245104 2 H px + 31 -2.245315 2 H py 39 -1.780060 3 H px + 49 -1.780741 4 H py 8 -1.158131 1 N px + 9 -1.158445 1 N py 11 -0.864833 1 N px + + Vector 26 Occ=0.000000D+00 E= 5.396779D-01 + MO Center= -3.8D-05, -3.8D-05, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 7.180223 3 H s 43 -7.179100 4 H s + 39 2.513818 3 H px 49 -2.513336 4 H py + 40 -1.243620 3 H py 48 1.243759 4 H px + 8 1.158449 1 N px 9 -1.158135 1 N py + 11 0.865067 1 N px 12 -0.864833 1 N py + + Vector 27 Occ=0.000000D+00 E= 6.796088D-01 + MO Center= 2.7D-07, 2.7D-07, 3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.988576 1 N s 25 -1.812503 2 H s + 34 -1.812509 3 H s 43 -1.812509 4 H s + 21 -1.353575 1 N d 0 3 1.110336 1 N s + 32 -0.625812 2 H pz 41 -0.625812 3 H pz + 50 -0.625812 4 H pz 26 -0.284614 2 H s + + Vector 28 Occ=0.000000D+00 E= 7.494592D-01 + MO Center= 9.7D-03, 9.7D-03, 7.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.341542 2 H s 19 -1.212143 1 N d -2 + 34 -1.170874 3 H s 43 -1.170667 4 H s + 32 0.996032 2 H pz 40 -0.911046 3 H py + 48 -0.911128 4 H px 20 -0.849280 1 N d -1 + 22 0.849366 1 N d 1 39 -0.731676 3 H px + + Vector 29 Occ=0.000000D+00 E= 7.494593D-01 + MO Center= -9.7D-03, -9.7D-03, 7.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.027774 3 H s 43 -2.027894 4 H s + 23 -1.212143 1 N d 2 30 0.873132 2 H px + 31 -0.873200 2 H py 41 0.862564 3 H pz + 50 -0.862614 4 H pz 20 -0.849366 1 N d -1 + 22 -0.849279 1 N d 1 40 -0.807532 3 H py + + Vector 30 Occ=0.000000D+00 E= 8.960981D-01 + MO Center= 1.5D-07, 1.5D-07, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.540752 1 N s 25 -2.101206 2 H s + 34 -2.101204 3 H s 43 -2.101204 4 H s + 3 1.957698 1 N s 13 -0.960158 1 N pz + 24 0.792202 2 H s 33 0.792202 3 H s + 42 0.792202 4 H s 21 0.608122 1 N d 0 + + Vector 31 Occ=0.000000D+00 E= 9.683286D-01 + MO Center= -3.7D-02, -3.7D-02, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.433300 2 H s 34 -2.215409 3 H s + 43 -2.217893 4 H s 8 -1.639995 1 N px + 9 -1.641057 1 N py 30 -1.105678 2 H px + 31 -1.105566 2 H py 32 0.841944 2 H pz + 19 0.767132 1 N d -2 39 -0.699789 3 H px + + Vector 32 Occ=0.000000D+00 E= 9.683287D-01 + MO Center= 3.7D-02, 3.7D-02, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.840070 3 H s 43 -3.838636 4 H s + 8 1.641057 1 N px 9 -1.639996 1 N py + 39 1.339907 3 H px 49 -1.339454 4 H py + 23 0.767131 1 N d 2 41 0.729281 3 H pz + 50 -0.729009 4 H pz 33 -0.487730 3 H s + + Vector 33 Occ=0.000000D+00 E= 1.090849D+00 + MO Center= 1.1D-07, 1.1D-07, 7.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.338041 1 N s 10 -2.528692 1 N pz + 25 -1.327816 2 H s 34 -1.327816 3 H s + 43 -1.327816 4 H s 7 0.998504 1 N pz + 13 -0.863731 1 N pz 3 0.671098 1 N s + 32 0.643238 2 H pz 41 0.643238 3 H pz + + Vector 34 Occ=0.000000D+00 E= 1.551486D+00 + MO Center= -3.0D-02, -3.2D-02, 9.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 5.026746 2 H s 34 -2.552612 3 H s + 43 -2.474134 4 H s 8 -2.337852 1 N px + 9 -2.296084 1 N py 19 -1.258242 1 N d -2 + 24 1.178194 2 H s 11 -1.163412 1 N px + 12 -1.142626 1 N py 26 1.050558 2 H s + + Vector 35 Occ=0.000000D+00 E= 1.551486D+00 + MO Center= 3.0D-02, 3.2D-02, 9.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -4.375945 4 H s 34 4.330636 3 H s + 9 -2.337853 1 N py 8 2.296084 1 N px + 23 -1.258242 1 N d 2 12 -1.163412 1 N py + 11 1.142626 1 N px 49 -1.052659 4 H py + 39 1.042591 3 H px 42 -1.025656 4 H s + + Vector 36 Occ=0.000000D+00 E= 1.678139D+00 + MO Center= -4.2D-08, -4.2D-08, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.659053 3 H py 45 -0.659053 4 H px + 40 -0.626924 3 H py 48 0.626924 4 H px + 27 0.482460 2 H px 28 -0.482460 2 H py + 30 -0.458941 2 H px 31 0.458941 2 H py + 36 0.176593 3 H px 46 -0.176593 4 H py + + Vector 37 Occ=0.000000D+00 E= 1.796641D+00 + MO Center= 2.0D-01, 2.0D-01, -1.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.312442 2 H s 43 -2.167383 4 H s + 34 -2.145051 3 H s 19 -1.522930 1 N d -2 + 30 -1.272974 2 H px 31 -1.276772 2 H py + 9 -1.172979 1 N py 8 -1.165986 1 N px + 49 -1.076259 4 H py 39 -1.067935 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.796641D+00 + MO Center= -2.0D-01, -2.0D-01, -1.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.741127 3 H s 43 -3.728234 4 H s + 23 -1.522929 1 N d 2 39 1.395149 3 H px + 49 -1.388739 4 H py 8 1.172978 1 N px + 9 -1.165985 1 N py 40 -0.836405 3 H py + 48 0.839503 4 H px 38 0.771051 3 H pz + + Vector 39 Occ=0.000000D+00 E= 1.844554D+00 + MO Center= -1.2D-06, -1.2D-06, -2.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.747672 1 N s 4 2.171588 1 N s + 25 -1.447559 2 H s 34 -1.447576 3 H s + 43 -1.447576 4 H s 21 -1.159318 1 N d 0 + 2 -0.931473 1 N s 29 -0.677670 2 H pz + 38 -0.677673 3 H pz 47 -0.677673 4 H pz + + Vector 40 Occ=0.000000D+00 E= 2.027530D+00 + MO Center= 9.8D-02, 9.7D-02, -1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.387003 2 H s 8 -0.909268 1 N px + 9 -0.912154 1 N py 43 -0.695405 4 H s + 20 0.689924 1 N d -1 34 -0.691598 3 H s + 22 -0.687742 1 N d 1 24 0.661141 2 H s + 37 0.601216 3 H py 45 0.600690 4 H px + + Vector 41 Occ=0.000000D+00 E= 2.027530D+00 + MO Center= -9.8D-02, -9.7D-02, -1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.202277 3 H s 43 -1.200080 4 H s + 8 0.912154 1 N px 9 -0.909268 1 N py + 20 0.687741 1 N d -1 22 0.689924 1 N d 1 + 36 0.587350 3 H px 46 -0.586868 4 H py + 33 0.573089 3 H s 42 -0.572041 4 H s + + Vector 42 Occ=0.000000D+00 E= 2.075759D+00 + MO Center= 9.7D-02, 9.7D-02, -1.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.229317 2 H s 8 -2.215371 1 N px + 9 -2.215611 1 N py 34 -2.114464 3 H s + 43 -2.114861 4 H s 30 -1.294590 2 H px + 31 -1.294595 2 H py 24 0.940809 2 H s + 39 -0.897757 3 H px 49 -0.897922 4 H py + + Vector 43 Occ=0.000000D+00 E= 2.075759D+00 + MO Center= -9.7D-02, -9.7D-02, -1.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.662813 3 H s 43 -3.662584 4 H s + 8 2.215611 1 N px 9 -2.215371 1 N py + 39 1.523709 3 H px 49 -1.523611 4 H py + 33 0.814791 3 H s 42 -0.814740 4 H s + 20 0.749185 1 N d -1 22 0.749266 1 N d 1 + + Vector 44 Occ=0.000000D+00 E= 2.087333D+00 + MO Center= 8.0D-07, 7.9D-07, -1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 7.294448 1 N s 4 2.898839 1 N s + 2 -2.445246 1 N s 25 -2.103031 2 H s + 34 -2.103020 3 H s 43 -2.103020 4 H s + 10 -1.472528 1 N pz 1 -1.201564 1 N s + 39 -0.903726 3 H px 49 -0.903726 4 H py + + Vector 45 Occ=0.000000D+00 E= 2.351433D+00 + MO Center= -4.2D-08, -4.0D-08, -2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.629108 1 N s 4 2.576171 1 N s + 25 -1.550886 2 H s 34 -1.550886 3 H s + 43 -1.550886 4 H s 10 -1.145186 1 N pz + 16 0.818455 1 N d 0 36 -0.639015 3 H px + 46 -0.639015 4 H py 24 -0.574004 2 H s + + Vector 46 Occ=0.000000D+00 E= 2.558617D+00 + MO Center= -4.1D-02, -4.1D-02, 1.2D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.377018 2 H s 14 0.937700 1 N d -2 + 34 -0.693311 3 H s 43 -0.683707 4 H s + 8 -0.667948 1 N px 9 -0.662590 1 N py + 17 -0.554633 1 N d 1 15 0.550184 1 N d -1 + 37 0.547925 3 H py 45 0.550396 4 H px + + Vector 47 Occ=0.000000D+00 E= 2.558617D+00 + MO Center= 4.1D-02, 4.1D-02, 1.2D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.189760 3 H s 43 -1.195305 4 H s + 18 0.937700 1 N d 2 9 -0.667948 1 N py + 8 0.662590 1 N px 15 0.554633 1 N d -1 + 17 0.550184 1 N d 1 27 -0.460553 2 H px + 28 0.460358 2 H py 23 -0.420916 1 N d 2 + + Vector 48 Occ=0.000000D+00 E= 2.727221D+00 + MO Center= -2.5D-08, -2.5D-08, -1.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 4.991686 1 N s 4 2.370855 1 N s + 25 -1.625366 2 H s 34 -1.625365 3 H s + 43 -1.625365 4 H s 10 -1.593167 1 N pz + 24 -1.076016 2 H s 33 -1.076016 3 H s + 42 -1.076016 4 H s 16 -0.976033 1 N d 0 + + Vector 49 Occ=0.000000D+00 E= 3.133608D+00 + MO Center= 6.0D-02, 6.0D-02, 3.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.637350 2 H s 8 -2.391687 1 N px + 9 -2.390224 1 N py 24 2.027231 2 H s + 34 -1.819638 3 H s 43 -1.817711 4 H s + 14 -1.106640 1 N d -2 33 -1.014152 3 H s + 42 -1.013078 4 H s 30 -0.781459 2 H px + + Vector 50 Occ=0.000000D+00 E= 3.133608D+00 + MO Center= -6.0D-02, -6.0D-02, 3.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.149481 3 H s 43 -3.150594 4 H s + 8 2.390224 1 N px 9 -2.391687 1 N py + 33 1.755323 3 H s 42 -1.755944 4 H s + 18 -1.106639 1 N d 2 39 0.945489 3 H px + 49 -0.945793 4 H py 36 0.930594 3 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.432276D+01 - MO Center= 5.0D-11, 5.0D-11, 1.2D-01, r^2= 2.0D-02 + MO Center= 5.1D-11, 5.1D-11, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.006027 1 N s + 1 1.006027 1 N s 3 -0.025263 1 N s - Vector 2 Occ=1.000000D+00 E=-8.564005D-01 - MO Center= -9.6D-09, -9.6D-09, -8.5D-02, r^2= 6.9D-01 + Vector 2 Occ=1.000000D+00 E=-8.564010D-01 + MO Center= -9.7D-09, -9.7D-09, -8.5D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.419294 1 N s 3 0.250421 1 N s - 24 0.200167 2 H s 33 0.200167 3 H s - 42 0.200167 4 H s + 2 0.419295 1 N s 3 0.250426 1 N s + 24 0.200166 2 H s 33 0.200166 3 H s + 42 0.200166 4 H s 7 -0.098420 1 N pz + 4 0.032211 1 N s 36 0.031549 3 H px + 46 0.031549 4 H py - Vector 3 Occ=1.000000D+00 E=-4.609956D-01 + Vector 3 Occ=1.000000D+00 E=-4.609961D-01 MO Center= 1.3D-01, 1.3D-01, -6.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.398436 2 H s 5 0.336049 1 N px - 6 0.336052 1 N py 25 0.266093 2 H s - 33 -0.199216 3 H s 42 -0.199220 4 H s + 24 0.398434 2 H s 5 0.336103 1 N px + 6 0.335998 1 N py 25 0.266090 2 H s + 33 -0.199271 3 H s 42 -0.199163 4 H s + 34 -0.133081 3 H s 43 -0.133009 4 H s + 8 0.085878 1 N px 9 0.085852 1 N py - Vector 4 Occ=1.000000D+00 E=-4.609956D-01 + Vector 4 Occ=1.000000D+00 E=-4.609961D-01 MO Center= -1.3D-01, -1.3D-01, -6.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.345057 3 H s 42 -0.345055 4 H s - 5 -0.336052 1 N px 6 0.336049 1 N py - 34 0.230443 3 H s 43 -0.230442 4 H s + 33 -0.345023 3 H s 42 0.345085 4 H s + 5 0.335998 1 N px 6 -0.336103 1 N py + 34 -0.230420 3 H s 43 0.230461 4 H s + 8 0.085852 1 N px 9 -0.085878 1 N py + 39 -0.039587 3 H px 49 0.039594 4 H py - Vector 5 Occ=1.000000D+00 E=-2.785312D-01 + Vector 5 Occ=1.000000D+00 E=-2.785316D-01 MO Center= 9.1D-09, 9.1D-09, 2.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.543141 1 N pz 10 0.339428 1 N pz - 3 0.298105 1 N s 2 0.153224 1 N s + 7 0.543137 1 N pz 10 0.339431 1 N pz + 3 0.298111 1 N s 2 0.153226 1 N s + 4 0.108947 1 N s 24 -0.103722 2 H s + 33 -0.103722 3 H s 42 -0.103722 4 H s + 13 0.086882 1 N pz 25 -0.057621 2 H s - Vector 6 Occ=0.000000D+00 E=-1.897524D-02 + Vector 6 Occ=0.000000D+00 E=-1.897538D-02 MO Center= 2.6D-06, 2.6D-06, -5.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.838720 1 N s 26 -0.482118 2 H s 35 -0.482114 3 H s 44 -0.482114 4 H s - 3 0.362034 1 N s 25 -0.231672 2 H s + 3 0.362030 1 N s 25 -0.231672 2 H s 34 -0.231673 3 H s 43 -0.231673 4 H s + 2 0.135377 1 N s 10 -0.120803 1 N pz - Vector 7 Occ=0.000000D+00 E= 2.625926D-02 + Vector 7 Occ=0.000000D+00 E= 2.625906D-02 MO Center= -5.1D-01, -5.1D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.670254 3 H s 44 -2.670194 4 H s - 11 0.463575 1 N px 12 -0.463557 1 N py - 34 0.281165 3 H s 43 -0.281159 4 H s + 35 2.670180 3 H s 44 -2.670268 4 H s + 11 0.463553 1 N px 12 -0.463579 1 N py + 34 0.281157 3 H s 43 -0.281166 4 H s + 8 0.135229 1 N px 9 -0.135237 1 N py + 5 0.104084 1 N px 6 -0.104090 1 N py - Vector 8 Occ=0.000000D+00 E= 2.625933D-02 + Vector 8 Occ=0.000000D+00 E= 2.625914D-02 MO Center= 5.1D-01, 5.1D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.083311 2 H s 35 -1.541603 3 H s - 44 -1.541707 4 H s 11 -0.463558 1 N px - 12 -0.463576 1 N py 25 0.324662 2 H s - 34 -0.162324 3 H s 43 -0.162335 4 H s + 26 3.083311 2 H s 35 -1.541731 3 H s + 44 -1.541579 4 H s 11 -0.463581 1 N px + 12 -0.463554 1 N py 25 0.324661 2 H s + 34 -0.162337 3 H s 43 -0.162321 4 H s + 8 -0.135238 1 N px 9 -0.135230 1 N py - Vector 9 Occ=0.000000D+00 E= 8.636682D-02 + Vector 9 Occ=0.000000D+00 E= 8.636675D-02 MO Center= -3.2D-07, -3.2D-07, 6.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.123870 1 N s 13 -1.635862 1 N pz - 25 -0.792661 2 H s 34 -0.792665 3 H s - 43 -0.792665 4 H s 26 -0.551957 2 H s - 35 -0.551965 3 H s 44 -0.551965 4 H s - 3 0.329107 1 N s 7 0.240269 1 N pz + 4 3.123852 1 N s 13 -1.635863 1 N pz + 25 -0.792658 2 H s 34 -0.792663 3 H s + 43 -0.792663 4 H s 26 -0.551953 2 H s + 35 -0.551961 3 H s 44 -0.551961 4 H s + 3 0.329107 1 N s 7 0.240270 1 N pz - Vector 10 Occ=0.000000D+00 E= 1.162648D-01 + Vector 10 Occ=0.000000D+00 E= 1.162645D-01 MO Center= -4.0D-06, -4.0D-06, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.968495 1 N s 26 -0.814509 2 H s - 35 -0.814526 3 H s 44 -0.814526 4 H s - 25 -0.562138 2 H s 34 -0.562149 3 H s - 43 -0.562149 4 H s 39 -0.282222 3 H px + 4 3.968509 1 N s 26 -0.814512 2 H s + 35 -0.814528 3 H s 44 -0.814528 4 H s + 25 -0.562141 2 H s 34 -0.562153 3 H s + 43 -0.562153 4 H s 39 -0.282222 3 H px 49 -0.282222 4 H py 2 -0.253498 1 N s - Vector 11 Occ=0.000000D+00 E= 1.388524D-01 + Vector 11 Occ=0.000000D+00 E= 1.388522D-01 MO Center= -2.2D-01, -2.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.286404 2 H s 25 2.179111 2 H s - 11 -2.020981 1 N px 12 -2.020599 1 N py - 35 -1.643467 3 H s 44 -1.642930 4 H s - 34 -1.089733 3 H s 43 -1.089377 4 H s - 8 -0.263369 1 N px 9 -0.263319 1 N py + 26 3.286401 2 H s 25 2.179109 2 H s + 11 -2.021943 1 N px 12 -2.019635 1 N py + 35 -1.644822 3 H s 44 -1.641572 4 H s + 34 -1.090632 3 H s 43 -1.088477 4 H s + 8 -0.263494 1 N px 9 -0.263194 1 N py - Vector 12 Occ=0.000000D+00 E= 1.388525D-01 + Vector 12 Occ=0.000000D+00 E= 1.388523D-01 MO Center= 2.2D-01, 2.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -2.845950 3 H s 44 2.846260 4 H s - 11 -2.020598 1 N px 12 2.020979 1 N py - 34 -1.887063 3 H s 43 1.887268 4 H s - 8 -0.263319 1 N px 9 0.263369 1 N py - 39 -0.199537 3 H px 49 0.199563 4 H py + 35 2.845164 3 H s 44 -2.847040 4 H s + 11 2.019633 1 N px 12 -2.021941 1 N py + 34 1.886542 3 H s 43 -1.887786 4 H s + 8 0.263194 1 N px 9 -0.263494 1 N py + 39 0.199470 3 H px 49 -0.199630 4 H py - Vector 13 Occ=0.000000D+00 E= 1.612770D-01 + Vector 13 Occ=0.000000D+00 E= 1.612767D-01 MO Center= -4.7D-01, -4.7D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.041770 3 H s 44 -2.041227 4 H s - 11 0.647170 1 N px 12 -0.646871 1 N py - 39 0.511079 3 H px 49 -0.510976 4 H py - 41 0.300564 3 H pz 50 -0.300484 4 H pz - 5 -0.253454 1 N px 6 0.253337 1 N py + 35 2.042105 3 H s 44 -2.040895 4 H s + 11 0.647354 1 N px 12 -0.646690 1 N py + 39 0.511144 3 H px 49 -0.510913 4 H py + 41 0.300611 3 H pz 50 -0.300433 4 H pz + 5 -0.253525 1 N px 6 0.253265 1 N py - Vector 14 Occ=0.000000D+00 E= 1.612770D-01 + Vector 14 Occ=0.000000D+00 E= 1.612767D-01 MO Center= 4.7D-01, 4.7D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.357315 2 H s 35 -1.178188 3 H s - 44 -1.179129 4 H s 11 -0.646869 1 N px - 12 -0.647167 1 N py 30 -0.406395 2 H px - 31 -0.406319 2 H py 32 0.347015 2 H pz - 40 0.270232 3 H py 48 0.270240 4 H px + 26 2.357317 2 H s 35 -1.177612 3 H s + 44 -1.179707 4 H s 11 -0.646688 1 N px + 12 -0.647351 1 N py 30 -0.406443 2 H px + 31 -0.406273 2 H py 32 0.347013 2 H pz + 40 0.270228 3 H py 48 0.270244 4 H px - Vector 15 Occ=0.000000D+00 E= 2.273283D-01 - MO Center= 1.3D-06, 1.3D-06, -1.3D-01, r^2= 5.2D+00 + Vector 15 Occ=0.000000D+00 E= 2.273281D-01 + MO Center= 1.2D-06, 1.2D-06, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.522757 1 N s 25 -1.638687 2 H s - 34 -1.638684 3 H s 43 -1.638684 4 H s - 3 0.480964 1 N s 32 -0.412017 2 H pz + 4 4.522764 1 N s 25 -1.638690 2 H s + 34 -1.638687 3 H s 43 -1.638687 4 H s + 3 0.480965 1 N s 32 -0.412017 2 H pz 41 -0.412013 3 H pz 50 -0.412013 4 H pz - 26 -0.357382 2 H s 35 -0.357383 3 H s + 26 -0.357383 2 H s 35 -0.357383 3 H s - Vector 16 Occ=0.000000D+00 E= 2.331871D-01 - MO Center= 6.9D-02, 6.9D-02, -1.5D-01, r^2= 4.6D+00 + Vector 16 Occ=0.000000D+00 E= 2.331870D-01 + MO Center= 6.9D-02, 6.8D-02, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.860027 2 H pz 40 -0.730811 3 H py - 48 -0.730825 4 H px 11 0.565585 1 N px - 12 0.565568 1 N py 25 0.464526 2 H s - 26 -0.450952 2 H s 41 -0.430026 3 H pz - 50 -0.430005 4 H pz 39 -0.300296 3 H px + 32 0.860027 2 H pz 40 -0.731609 3 H py + 48 -0.730026 4 H px 11 0.564646 1 N px + 12 0.566503 1 N py 25 0.464532 2 H s + 26 -0.450948 2 H s 50 -0.431238 4 H pz + 41 -0.428793 3 H pz 39 -0.300212 3 H px - Vector 17 Occ=0.000000D+00 E= 2.331871D-01 - MO Center= -6.9D-02, -6.9D-02, -1.5D-01, r^2= 4.6D+00 + Vector 17 Occ=0.000000D+00 E= 2.331870D-01 + MO Center= -6.9D-02, -6.8D-02, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -0.744800 3 H pz 50 0.744813 4 H pz - 30 -0.639837 2 H px 31 0.639841 2 H py - 11 0.565570 1 N px 12 -0.565586 1 N py - 40 0.482267 3 H py 48 -0.482246 4 H px - 34 -0.402294 3 H s 43 0.402301 4 H s + 41 0.745512 3 H pz 50 -0.744100 4 H pz + 30 0.640072 2 H px 31 -0.639604 2 H py + 11 -0.566504 1 N px 12 0.564648 1 N py + 40 -0.481058 3 H py 48 0.483457 4 H px + 34 0.402684 3 H s 43 -0.401922 4 H s - Vector 18 Occ=0.000000D+00 E= 3.477548D-01 + Vector 18 Occ=0.000000D+00 E= 3.477547D-01 MO Center= 3.3D-07, 3.3D-07, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.832141 1 N s 25 -2.091119 2 H s - 34 -2.091118 3 H s 43 -2.091118 4 H s - 13 -1.987648 1 N pz 10 -1.122146 1 N pz - 32 0.730484 2 H pz 41 0.730482 3 H pz - 50 0.730482 4 H pz 3 0.531349 1 N s + 4 5.832132 1 N s 25 -2.091115 2 H s + 34 -2.091115 3 H s 43 -2.091115 4 H s + 13 -1.987647 1 N pz 10 -1.122146 1 N pz + 32 0.730485 2 H pz 41 0.730483 3 H pz + 50 0.730483 4 H pz 3 0.531342 1 N s - Vector 19 Occ=0.000000D+00 E= 4.181533D-01 + Vector 19 Occ=0.000000D+00 E= 4.181531D-01 MO Center= 2.7D-07, 2.7D-07, -2.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1403,112 +1948,315 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 30 1.079025 2 H px 31 -1.079025 2 H py 39 0.394951 3 H px 49 -0.394951 4 H py - Vector 20 Occ=0.000000D+00 E= 4.237062D-01 + Vector 20 Occ=0.000000D+00 E= 4.237060D-01 MO Center= -1.8D-02, -1.8D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -2.051708 1 N px 12 -2.051206 1 N py - 26 2.054577 2 H s 32 1.215122 2 H pz - 35 -1.027506 3 H s 44 -1.027070 4 H s - 25 0.930848 2 H s 40 0.917067 3 H py - 48 0.917270 4 H px 39 0.763592 3 H px + 11 2.051929 1 N px 12 2.050987 1 N py + 26 -2.054579 2 H s 32 -1.215123 2 H pz + 35 1.027697 3 H s 44 1.026881 4 H s + 25 -0.930858 2 H s 40 -0.916978 3 H py + 48 -0.917358 4 H px 39 -0.763661 3 H px - Vector 21 Occ=0.000000D+00 E= 4.237062D-01 + Vector 21 Occ=0.000000D+00 E= 4.237061D-01 MO Center= 1.8D-02, 1.8D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -2.051207 1 N px 12 2.051710 1 N py - 35 -1.779192 3 H s 44 1.779444 4 H s - 41 -1.052254 3 H pz 50 1.052403 4 H pz - 30 0.884609 2 H px 31 -0.884782 2 H py - 40 -0.828565 3 H py 48 0.828340 4 H px + 11 2.050989 1 N px 12 -2.051930 1 N py + 35 1.779084 3 H s 44 -1.779556 4 H s + 41 1.052190 3 H pz 50 -1.052469 4 H pz + 30 -0.884532 2 H px 31 0.884857 2 H py + 40 0.828661 3 H py 48 -0.828241 4 H px - Vector 22 Occ=0.000000D+00 E= 4.837833D-01 + Vector 22 Occ=0.000000D+00 E= 4.837831D-01 MO Center= 8.9D-07, 8.9D-07, -3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.644833 1 N s 4 3.912924 1 N s - 25 -1.986138 2 H s 34 -1.986135 3 H s - 43 -1.986135 4 H s 39 -1.231621 3 H px + 3 4.644833 1 N s 4 3.912928 1 N s + 25 -1.986139 2 H s 34 -1.986136 3 H s + 43 -1.986136 4 H s 39 -1.231621 3 H px 49 -1.231621 4 H py 30 0.901609 2 H px - 31 0.901609 2 H py 32 -0.753993 2 H pz + 31 0.901609 2 H py 32 -0.753992 2 H pz - Vector 23 Occ=0.000000D+00 E= 5.179396D-01 + Vector 23 Occ=0.000000D+00 E= 5.179392D-01 MO Center= 4.3D-01, 4.3D-01, -3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.895138 2 H s 34 -3.447679 3 H s - 43 -3.447459 4 H s 30 -2.744346 2 H px - 31 -2.744333 2 H py 39 -1.988102 3 H px - 49 -1.987985 4 H py 8 -1.374036 1 N px - 9 -1.373985 1 N py 26 1.184374 2 H s + 25 6.895102 2 H s 34 -3.447684 3 H s + 43 -3.447418 4 H s 30 -2.744338 2 H px + 31 -2.744322 2 H py 39 -1.988107 3 H px + 49 -1.987965 4 H py 8 -1.374036 1 N px + 9 -1.373975 1 N py 26 1.184371 2 H s + Vector 24 Occ=0.000000D+00 E= 5.179393D-01 + MO Center= -4.3D-01, -4.3D-01, -3.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 5.971233 3 H s 43 -5.971387 4 H s + 39 3.180925 3 H px 49 -3.181014 4 H py + 8 1.373971 1 N px 9 -1.374032 1 N py + 40 -1.114737 3 H py 48 1.114740 4 H px + 35 1.025680 3 H s 44 -1.025706 4 H s - alpha - beta orbital overlaps - ----------------------------- + Vector 25 Occ=0.000000D+00 E= 5.396777D-01 + MO Center= 3.7D-05, 3.7D-05, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 8.290339 2 H s 34 -4.144196 3 H s + 43 -4.146141 4 H s 30 -2.245104 2 H px + 31 -2.245315 2 H py 39 -1.780060 3 H px + 49 -1.780741 4 H py 8 -1.158131 1 N px + 9 -1.158445 1 N py 11 -0.864833 1 N px + Vector 26 Occ=0.000000D+00 E= 5.396779D-01 + MO Center= -3.8D-05, -3.8D-05, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 7.180223 3 H s 43 -7.179100 4 H s + 39 2.513818 3 H px 49 -2.513336 4 H py + 40 -1.243620 3 H py 48 1.243759 4 H px + 8 1.158449 1 N px 9 -1.158135 1 N py + 11 0.865067 1 N px 12 -0.864833 1 N py - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + Vector 27 Occ=0.000000D+00 E= 6.796088D-01 + MO Center= 2.7D-07, 2.7D-07, 3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.988576 1 N s 25 -1.812503 2 H s + 34 -1.812509 3 H s 43 -1.812509 4 H s + 21 -1.353575 1 N d 0 3 1.110336 1 N s + 32 -0.625812 2 H pz 41 -0.625812 3 H pz + 50 -0.625812 4 H pz 26 -0.284614 2 H s + Vector 28 Occ=0.000000D+00 E= 7.494592D-01 + MO Center= 9.7D-03, 9.7D-03, 7.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.341542 2 H s 19 -1.212143 1 N d -2 + 34 -1.170874 3 H s 43 -1.170667 4 H s + 32 0.996032 2 H pz 40 -0.911046 3 H py + 48 -0.911128 4 H px 20 -0.849280 1 N d -1 + 22 0.849366 1 N d 1 39 -0.731676 3 H px - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + Vector 29 Occ=0.000000D+00 E= 7.494593D-01 + MO Center= -9.7D-03, -9.7D-03, 7.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.027774 3 H s 43 -2.027894 4 H s + 23 -1.212143 1 N d 2 30 0.873132 2 H px + 31 -0.873200 2 H py 41 0.862564 3 H pz + 50 -0.862614 4 H pz 20 -0.849366 1 N d -1 + 22 -0.849279 1 N d 1 40 -0.807532 3 H py + Vector 30 Occ=0.000000D+00 E= 8.960981D-01 + MO Center= 1.5D-07, 1.5D-07, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.540752 1 N s 25 -2.101206 2 H s + 34 -2.101204 3 H s 43 -2.101204 4 H s + 3 1.957698 1 N s 13 -0.960158 1 N pz + 24 0.792202 2 H s 33 0.792202 3 H s + 42 0.792202 4 H s 21 0.608122 1 N d 0 - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + Vector 31 Occ=0.000000D+00 E= 9.683286D-01 + MO Center= -3.7D-02, -3.7D-02, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.433300 2 H s 34 -2.215409 3 H s + 43 -2.217893 4 H s 8 -1.639995 1 N px + 9 -1.641057 1 N py 30 -1.105678 2 H px + 31 -1.105566 2 H py 32 0.841944 2 H pz + 19 0.767132 1 N d -2 39 -0.699789 3 H px + Vector 32 Occ=0.000000D+00 E= 9.683287D-01 + MO Center= 3.7D-02, 3.7D-02, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.840070 3 H s 43 -3.838636 4 H s + 8 1.641057 1 N px 9 -1.639996 1 N py + 39 1.339907 3 H px 49 -1.339454 4 H py + 23 0.767131 1 N d 2 41 0.729281 3 H pz + 50 -0.729009 4 H pz 33 -0.487730 3 H s - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 39 40 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + Vector 33 Occ=0.000000D+00 E= 1.090849D+00 + MO Center= 1.1D-07, 1.1D-07, 7.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.338041 1 N s 10 -2.528692 1 N pz + 25 -1.327816 2 H s 34 -1.327816 3 H s + 43 -1.327816 4 H s 7 0.998504 1 N pz + 13 -0.863731 1 N pz 3 0.671098 1 N s + 32 0.643238 2 H pz 41 0.643238 3 H pz + Vector 34 Occ=0.000000D+00 E= 1.551486D+00 + MO Center= -3.0D-02, -3.2D-02, 9.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 5.026746 2 H s 34 -2.552612 3 H s + 43 -2.474134 4 H s 8 -2.337852 1 N px + 9 -2.296084 1 N py 19 -1.258242 1 N d -2 + 24 1.178194 2 H s 11 -1.163412 1 N px + 12 -1.142626 1 N py 26 1.050558 2 H s - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 45 46 47 48 49 50 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + Vector 35 Occ=0.000000D+00 E= 1.551486D+00 + MO Center= 3.0D-02, 3.2D-02, 9.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -4.375945 4 H s 34 4.330636 3 H s + 9 -2.337853 1 N py 8 2.296084 1 N px + 23 -1.258242 1 N d 2 12 -1.163412 1 N py + 11 1.142626 1 N px 49 -1.052659 4 H py + 39 1.042591 3 H px 42 -1.025656 4 H s + Vector 36 Occ=0.000000D+00 E= 1.678139D+00 + MO Center= -4.2D-08, -4.2D-08, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.659053 3 H py 45 -0.659053 4 H px + 40 -0.626924 3 H py 48 0.626924 4 H px + 27 0.482460 2 H px 28 -0.482460 2 H py + 30 -0.458941 2 H px 31 0.458941 2 H py + 36 0.176593 3 H px 46 -0.176593 4 H py - -------------------------- - Expectation value of S2: - -------------------------- - = 0.0000 (Exact = 0.0000) + Vector 37 Occ=0.000000D+00 E= 1.796641D+00 + MO Center= 2.0D-01, 2.0D-01, -1.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.312442 2 H s 43 -2.167383 4 H s + 34 -2.145051 3 H s 19 -1.522930 1 N d -2 + 30 -1.272974 2 H px 31 -1.276772 2 H py + 9 -1.172979 1 N py 8 -1.165986 1 N px + 49 -1.076259 4 H py 39 -1.067935 3 H px + Vector 38 Occ=0.000000D+00 E= 1.796641D+00 + MO Center= -2.0D-01, -2.0D-01, -1.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.741127 3 H s 43 -3.728234 4 H s + 23 -1.522929 1 N d 2 39 1.395149 3 H px + 49 -1.388739 4 H py 8 1.172978 1 N px + 9 -1.165985 1 N py 40 -0.836405 3 H py + 48 0.839503 4 H px 38 0.771051 3 H pz - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09444597 + Vector 39 Occ=0.000000D+00 E= 1.844554D+00 + MO Center= -1.2D-06, -1.2D-06, -2.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.747672 1 N s 4 2.171588 1 N s + 25 -1.447559 2 H s 34 -1.447576 3 H s + 43 -1.447576 4 H s 21 -1.159318 1 N d 0 + 2 -0.931473 1 N s 29 -0.677670 2 H pz + 38 -0.677673 3 H pz 47 -0.677673 4 H pz - moments of inertia (a.u.) - ------------------ - 6.270836513213 0.000000000000 0.000000000000 - 0.000000000000 6.270836513213 0.000000000000 - 0.000000000000 0.000000000000 9.581929636545 + Vector 40 Occ=0.000000D+00 E= 2.027530D+00 + MO Center= 9.8D-02, 9.7D-02, -1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.387003 2 H s 8 -0.909268 1 N px + 9 -0.912154 1 N py 43 -0.695405 4 H s + 20 0.689924 1 N d -1 34 -0.691598 3 H s + 22 -0.687742 1 N d 1 24 0.661141 2 H s + 37 0.601216 3 H py 45 0.600690 4 H px - Multipole analysis of the density - --------------------------------- + Vector 41 Occ=0.000000D+00 E= 2.027530D+00 + MO Center= -9.8D-02, -9.7D-02, -1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.202277 3 H s 43 -1.200080 4 H s + 8 0.912154 1 N px 9 -0.909268 1 N py + 20 0.687741 1 N d -1 22 0.689924 1 N d 1 + 36 0.587350 3 H px 46 -0.586868 4 H py + 33 0.573089 3 H s 42 -0.572041 4 H s - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + Vector 42 Occ=0.000000D+00 E= 2.075759D+00 + MO Center= 9.7D-02, 9.7D-02, -1.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.229317 2 H s 8 -2.215371 1 N px + 9 -2.215611 1 N py 34 -2.114464 3 H s + 43 -2.114861 4 H s 30 -1.294590 2 H px + 31 -1.294595 2 H py 24 0.940809 2 H s + 39 -0.897757 3 H px 49 -0.897922 4 H py - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.621462 -0.310731 -0.310731 0.000000 + Vector 43 Occ=0.000000D+00 E= 2.075759D+00 + MO Center= -9.7D-02, -9.7D-02, -1.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.662813 3 H s 43 -3.662584 4 H s + 8 2.215611 1 N px 9 -2.215371 1 N py + 39 1.523709 3 H px 49 -1.523611 4 H py + 33 0.814791 3 H s 42 -0.814740 4 H s + 20 0.749185 1 N d -1 22 0.749266 1 N d 1 - 2 2 0 0 -4.835639 -4.794703 -4.794703 4.753767 - 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 -4.835639 -4.794703 -4.794703 4.753767 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -7.058563 -4.154181 -4.154181 1.249799 + Vector 44 Occ=0.000000D+00 E= 2.087333D+00 + MO Center= 8.0D-07, 7.9D-07, -1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 7.294448 1 N s 4 2.898839 1 N s + 2 -2.445246 1 N s 25 -2.103031 2 H s + 34 -2.103020 3 H s 43 -2.103020 4 H s + 10 -1.472528 1 N pz 1 -1.201564 1 N s + 39 -0.903726 3 H px 49 -0.903726 4 H py + Vector 45 Occ=0.000000D+00 E= 2.351433D+00 + MO Center= -4.2D-08, -4.0D-08, -2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.629108 1 N s 4 2.576171 1 N s + 25 -1.550886 2 H s 34 -1.550886 3 H s + 43 -1.550886 4 H s 10 -1.145186 1 N pz + 16 0.818455 1 N d 0 36 -0.639015 3 H px + 46 -0.639015 4 H py 24 -0.574004 2 H s - Parallel integral file used 19 records with 0 large values + Vector 46 Occ=0.000000D+00 E= 2.558617D+00 + MO Center= -4.1D-02, -4.1D-02, 1.2D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.377018 2 H s 14 0.937700 1 N d -2 + 34 -0.693311 3 H s 43 -0.683707 4 H s + 8 -0.667948 1 N px 9 -0.662590 1 N py + 17 -0.554633 1 N d 1 15 0.550184 1 N d -1 + 37 0.547925 3 H py 45 0.550396 4 H px + + Vector 47 Occ=0.000000D+00 E= 2.558617D+00 + MO Center= 4.1D-02, 4.1D-02, 1.2D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.189760 3 H s 43 -1.195305 4 H s + 18 0.937700 1 N d 2 9 -0.667948 1 N py + 8 0.662590 1 N px 15 0.554633 1 N d -1 + 17 0.550184 1 N d 1 27 -0.460553 2 H px + 28 0.460358 2 H py 23 -0.420916 1 N d 2 + + Vector 48 Occ=0.000000D+00 E= 2.727221D+00 + MO Center= -2.5D-08, -2.5D-08, -1.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 4.991686 1 N s 4 2.370855 1 N s + 25 -1.625366 2 H s 34 -1.625365 3 H s + 43 -1.625365 4 H s 10 -1.593167 1 N pz + 24 -1.076016 2 H s 33 -1.076016 3 H s + 42 -1.076016 4 H s 16 -0.976033 1 N d 0 + + Vector 49 Occ=0.000000D+00 E= 3.133608D+00 + MO Center= 6.0D-02, 6.0D-02, 3.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.637350 2 H s 8 -2.391687 1 N px + 9 -2.390224 1 N py 24 2.027231 2 H s + 34 -1.819638 3 H s 43 -1.817711 4 H s + 14 -1.106640 1 N d -2 33 -1.014152 3 H s + 42 -1.013078 4 H s 30 -0.781459 2 H px + + Vector 50 Occ=0.000000D+00 E= 3.133608D+00 + MO Center= -6.0D-02, -6.0D-02, 3.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.149481 3 H s 43 -3.150594 4 H s + 8 2.390224 1 N px 9 -2.391687 1 N py + 33 1.755323 3 H s 42 -1.755944 4 H s + 18 -1.106639 1 N d 2 39 0.945489 3 H px + 49 -0.945793 4 H py 36 0.930594 3 H px ----------------------------------- @@ -1535,15 +2283,11 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ max subspace = 520 - Integral file = ./prop_nh3_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 27 Max. records in file = 3029 - No. of bits per label = 8 No. of bits per value = 64 + Grid_pts file = ./prop_nh3_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 28 Max. recs in file = 506625431 - - #quartets = 4.515D+04 #integrals = 7.946D+05 #direct = 0.0% #cached =100.0% - - SCF residual: 8.559734013569529E-007 + SCF residual: 2.2434885026014682E-005 Iterative solution of linear equations @@ -1552,19 +2296,16 @@ Iterative solution of linear equations Maximum subspace 520 Iterations 50 Convergence 1.0D-04 - Start time 191.2 + Start time 26.3 iter nsub residual time ---- ------ -------- --------- - 1 52 8.69D-01 709.4 - 2 104 4.46D-02 1236.6 - 3 156 4.10D-03 1754.7 - 4 208 1.47D-04 2271.4 - 5 260 4.45D-06 2775.3 - - Parallel integral file used 19 records with 0 large values - + 1 52 8.69D-01 62.5 + 2 104 4.46D-02 99.1 + 3 156 4.10D-03 136.0 + 4 208 1.47D-04 173.6 + 5 260 4.45D-06 211.1 ---------------------------------------------- Calculating Paramagnetic Spin-Orbit Responses @@ -1584,16 +2325,7 @@ Iterative solution of linear equations max iterations = 50 max subspace = 120 - - Integral file = ./prop_nh3_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 27 Max. records in file = 3016 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 4.515D+04 #integrals = 7.946D+05 #direct = 0.0% #cached =100.0% - - SCF residual: 8.559734013569529E-007 + SCF residual: 2.2434885013636651E-005 Iterative solution of linear equations @@ -1602,18 +2334,15 @@ Iterative solution of linear equations Maximum subspace 120 Iterations 50 Convergence 1.0D-04 - Start time 2786.4 + Start time 212.0 iter nsub residual time ---- ------ -------- --------- - 1 12 7.32D-01 2906.9 - 2 24 2.48D-02 3027.5 - 3 36 4.72D-04 3148.3 - 4 48 8.61D-06 3269.6 - - Parallel integral file used 19 records with 0 large values - + 1 12 7.32D-01 220.8 + 2 24 2.48D-02 229.1 + 3 36 4.72D-04 237.9 + 4 48 8.61D-06 246.8 ---------------------------------- Indirect Spin-Spin Tensors (in Hz) @@ -1626,10 +2355,10 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 45.1366 0.0000 0.0000 - 0.0000 45.1366 0.0000 - 0.0000 0.0000 45.1366 - Isotropic = 45.1366 + 45.1359 0.0000 0.0000 + 0.0000 45.1359 0.0000 + 0.0000 0.0000 45.1359 + Isotropic = 45.1359 Spin-Dipole (SD) Term (Hz): -0.0899 -0.0617 0.4627 @@ -1638,15 +2367,15 @@ Iterative solution of linear equations Isotropic = 0.0312 FC - SD Cross Term (Hz): - -0.1984 -0.3080 1.0274 - -0.3080 -0.1984 1.0274 + -0.1985 -0.3079 1.0274 + -0.3079 -0.1985 1.0274 1.0274 1.0274 0.3969 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): 1.6754 -4.9698 2.0828 -4.9698 1.6754 2.0828 - 2.6813 2.6813 2.6009 + 2.6814 2.6814 2.6009 Isotropic = 1.9839 Diamagnetic Spin-Orbit Term (Hz): @@ -1656,12 +2385,12 @@ Iterative solution of linear equations Isotropic = 0.0626 Total Spin-Spin Coupling Tensor (Hz): - 47.3062 -1.8251 1.3282 - -1.8251 47.3062 1.3282 - 1.4736 1.4736 47.0306 + 47.3055 -1.8250 1.3281 + -1.8250 47.3055 1.3281 + 1.4736 1.4736 47.0300 - Isotropic Spin-Spin Coupling = 47.2143 Hz + Isotropic Spin-Spin Coupling = 47.2137 Hz @@ -1672,26 +2401,26 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 45.1366 0.0000 0.0000 - 0.0000 45.1366 0.0000 - 0.0000 0.0000 45.1366 - Isotropic = 45.1366 + 45.1359 0.0000 0.0000 + 0.0000 45.1359 0.0000 + 0.0000 0.0000 45.1359 + Isotropic = 45.1359 Spin-Dipole (SD) Term (Hz): - -0.1434 0.0308 -0.6320 + -0.1434 0.0308 -0.6321 0.0308 -0.0365 0.1694 0.1202 -0.0322 0.2736 Isotropic = 0.0312 FC - SD Cross Term (Hz): - -0.4651 0.1540 -1.4035 - 0.1540 0.0683 0.3761 - -1.4035 0.3761 0.3969 + -0.4651 0.1540 -1.4034 + 0.1540 0.0682 0.3760 + -1.4034 0.3760 0.3969 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): -2.6286 2.4849 -2.8451 - 2.4849 5.9794 0.7624 + 2.4849 5.9793 0.7624 -3.6628 0.9814 2.6009 Isotropic = 1.9839 @@ -1702,12 +2431,12 @@ Iterative solution of linear equations Isotropic = 0.0626 Total Spin-Spin Coupling Tensor (Hz): - 45.7257 0.9125 -1.8144 - 0.9125 48.8868 0.4862 - -2.0130 0.5394 47.0306 + 45.7251 0.9125 -1.8143 + 0.9125 48.8860 0.4861 + -2.0129 0.5394 47.0300 - Isotropic Spin-Spin Coupling = 47.2143 Hz + Isotropic Spin-Spin Coupling = 47.2137 Hz @@ -1718,25 +2447,25 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 45.1366 0.0000 0.0000 - 0.0000 45.1366 0.0000 - 0.0000 0.0000 45.1366 - Isotropic = 45.1366 + 45.1359 0.0000 0.0000 + 0.0000 45.1359 0.0000 + 0.0000 0.0000 45.1359 + Isotropic = 45.1359 Spin-Dipole (SD) Term (Hz): -0.0365 0.0308 0.1694 - 0.0308 -0.1434 -0.6320 + 0.0308 -0.1434 -0.6321 -0.0322 0.1202 0.2736 Isotropic = 0.0312 FC - SD Cross Term (Hz): - 0.0683 0.1540 0.3761 - 0.1540 -0.4651 -1.4035 - 0.3761 -1.4035 0.3969 + 0.0682 0.1540 0.3760 + 0.1540 -0.4651 -1.4034 + 0.3760 -1.4034 0.3969 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): - 5.9794 2.4849 0.7624 + 5.9793 2.4849 0.7624 2.4849 -2.6286 -2.8451 0.9814 -3.6628 2.6009 Isotropic = 1.9839 @@ -1748,12 +2477,12 @@ Iterative solution of linear equations Isotropic = 0.0626 Total Spin-Spin Coupling Tensor (Hz): - 48.8868 0.9125 0.4862 - 0.9125 45.7257 -1.8144 - 0.5394 -2.0130 47.0306 + 48.8860 0.9125 0.4861 + 0.9125 45.7251 -1.8143 + 0.5394 -2.0129 47.0300 - Isotropic Spin-Spin Coupling = 47.2143 Hz + Isotropic Spin-Spin Coupling = 47.2137 Hz @@ -1764,10 +2493,10 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 45.1365 0.0000 0.0000 - 0.0000 45.1365 0.0000 - 0.0000 0.0000 45.1365 - Isotropic = 45.1365 + 45.1359 0.0000 0.0000 + 0.0000 45.1359 0.0000 + 0.0000 0.0000 45.1359 + Isotropic = 45.1359 Spin-Dipole (SD) Term (Hz): -0.0899 -0.0617 -0.0880 @@ -1776,14 +2505,14 @@ Iterative solution of linear equations Isotropic = 0.0312 FC - SD Cross Term (Hz): - -0.1984 -0.3080 1.0274 - -0.3080 -0.1984 1.0274 + -0.1985 -0.3079 1.0274 + -0.3079 -0.1985 1.0274 1.0274 1.0274 0.3969 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): - 1.6754 -4.9698 2.6813 - -4.9698 1.6754 2.6813 + 1.6754 -4.9698 2.6814 + -4.9698 1.6754 2.6814 2.0828 2.0828 2.6009 Isotropic = 1.9839 @@ -1794,12 +2523,12 @@ Iterative solution of linear equations Isotropic = 0.0626 Total Spin-Spin Coupling Tensor (Hz): - 47.3062 -1.8251 1.4737 - -1.8251 47.3062 1.4737 - 1.3283 1.3283 47.0306 + 47.3055 -1.8250 1.4736 + -1.8250 47.3055 1.4736 + 1.3282 1.3282 47.0300 - Isotropic Spin-Spin Coupling = 47.2143 Hz + Isotropic Spin-Spin Coupling = 47.2136 Hz @@ -1822,14 +2551,14 @@ Iterative solution of linear equations Isotropic = 0.6140 FC - SD Cross Term (Hz): - 3.7578 0.9050 2.0120 - 0.9050 0.6228 -7.5088 - 2.0120 -7.5088 -4.3806 - Isotropic = 0.0000 + 3.7577 0.9049 2.0120 + 0.9049 0.6229 -7.5088 + 2.0120 -7.5088 -4.3805 + Isotropic = -0.0000 Paramagnetic Spin-Orbit Term (Hz): -2.2119 0.1982 -2.3713 - -6.0798 7.9753 -3.3630 + -6.0797 7.9752 -3.3630 3.7351 -1.7268 7.3498 Isotropic = 4.3710 @@ -1840,9 +2569,9 @@ Iterative solution of linear equations Isotropic = -4.7764 Total Spin-Spin Coupling Tensor (Hz): - -2.2372 11.3385 -4.2306 - -4.6361 -13.8461 -11.3348 - 9.3312 -7.7010 -20.7007 + -2.2373 11.3385 -4.2305 + -4.6361 -13.8460 -11.3349 + 9.3312 -7.7010 -20.7006 Isotropic Spin-Spin Coupling = -12.2613 Hz @@ -1868,13 +2597,13 @@ Iterative solution of linear equations Isotropic = 0.6140 FC - SD Cross Term (Hz): - 0.6228 0.9050 -7.5088 - 0.9050 3.7578 2.0120 - -7.5088 2.0120 -4.3806 - Isotropic = 0.0000 + 0.6229 0.9049 -7.5088 + 0.9049 3.7577 2.0120 + -7.5088 2.0120 -4.3805 + Isotropic = -0.0000 Paramagnetic Spin-Orbit Term (Hz): - 7.9753 -6.0798 -3.3630 + 7.9752 -6.0797 -3.3630 0.1982 -2.2119 -2.3713 -1.7268 3.7351 7.3498 Isotropic = 4.3710 @@ -1886,9 +2615,9 @@ Iterative solution of linear equations Isotropic = -4.7764 Total Spin-Spin Coupling Tensor (Hz): - -13.8461 -4.6361 -11.3348 - 11.3385 -2.2372 -4.2306 - -7.7010 9.3312 -20.7007 + -13.8460 -4.6361 -11.3349 + 11.3385 -2.2373 -4.2305 + -7.7010 9.3312 -20.7006 Isotropic Spin-Spin Coupling = -12.2613 Hz @@ -1902,26 +2631,26 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 45.1365 0.0000 0.0000 - 0.0000 45.1365 0.0000 - 0.0000 0.0000 45.1365 - Isotropic = 45.1365 + 45.1359 0.0000 0.0000 + 0.0000 45.1359 0.0000 + 0.0000 0.0000 45.1359 + Isotropic = 45.1359 Spin-Dipole (SD) Term (Hz): -0.1434 0.0308 0.1202 0.0308 -0.0365 -0.0322 - -0.6320 0.1694 0.2736 + -0.6321 0.1694 0.2736 Isotropic = 0.0312 FC - SD Cross Term (Hz): - -0.4651 0.1540 -1.4035 - 0.1540 0.0683 0.3761 - -1.4035 0.3761 0.3969 + -0.4651 0.1540 -1.4034 + 0.1540 0.0682 0.3760 + -1.4034 0.3760 0.3969 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): -2.6286 2.4849 -3.6628 - 2.4849 5.9794 0.9814 + 2.4849 5.9793 0.9814 -2.8451 0.7624 2.6009 Isotropic = 1.9839 @@ -1932,12 +2661,12 @@ Iterative solution of linear equations Isotropic = 0.0626 Total Spin-Spin Coupling Tensor (Hz): - 45.7256 0.9126 -2.0131 - 0.9126 48.8868 0.5394 - -1.8144 0.4862 47.0306 + 45.7250 0.9125 -2.0130 + 0.9125 48.8860 0.5394 + -1.8143 0.4861 47.0300 - Isotropic Spin-Spin Coupling = 47.2143 Hz + Isotropic Spin-Spin Coupling = 47.2136 Hz @@ -1960,14 +2689,14 @@ Iterative solution of linear equations Isotropic = 0.6140 FC - SD Cross Term (Hz): - 3.7578 0.9050 2.0120 - 0.9050 0.6228 -7.5088 - 2.0120 -7.5088 -4.3806 - Isotropic = 0.0000 + 3.7577 0.9049 2.0120 + 0.9049 0.6229 -7.5088 + 2.0120 -7.5088 -4.3805 + Isotropic = -0.0000 Paramagnetic Spin-Orbit Term (Hz): - -2.2119 -6.0798 3.7351 - 0.1982 7.9753 -1.7268 + -2.2119 -6.0797 3.7351 + 0.1982 7.9752 -1.7268 -2.3713 -3.3630 7.3498 Isotropic = 4.3710 @@ -1978,9 +2707,9 @@ Iterative solution of linear equations Isotropic = -4.7764 Total Spin-Spin Coupling Tensor (Hz): - -2.2372 -4.6361 9.3312 - 11.3385 -13.8461 -7.7010 - -4.2306 -11.3348 -20.7007 + -2.2373 -4.6361 9.3312 + 11.3385 -13.8460 -7.7010 + -4.2305 -11.3349 -20.7006 Isotropic Spin-Spin Coupling = -12.2613 Hz @@ -2006,13 +2735,13 @@ Iterative solution of linear equations Isotropic = 0.6140 FC - SD Cross Term (Hz): - 2.1903 -1.8100 5.4968 - -1.8100 2.1903 5.4968 - 5.4968 5.4968 -4.3806 + 2.1903 -1.8099 5.4968 + -1.8099 2.1903 5.4968 + 5.4968 5.4968 -4.3805 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): - 2.8817 9.0206 4.0981 + 2.8817 9.0205 4.0981 2.7426 2.8817 -0.3721 -0.3721 4.0981 7.3498 Isotropic = 4.3710 @@ -2024,9 +2753,9 @@ Iterative solution of linear equations Isotropic = -4.7764 Total Spin-Spin Coupling Tensor (Hz): - -8.0416 1.2849 11.9315 - -14.6897 -8.0416 2.0036 - 2.0036 11.9315 -20.7007 + -8.0416 1.2850 11.9316 + -14.6896 -8.0416 2.0037 + 2.0037 11.9316 -20.7006 Isotropic Spin-Spin Coupling = -12.2613 Hz @@ -2040,25 +2769,25 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 45.1365 0.0000 0.0000 - 0.0000 45.1365 0.0000 - 0.0000 0.0000 45.1365 - Isotropic = 45.1365 + 45.1359 0.0000 0.0000 + 0.0000 45.1359 0.0000 + 0.0000 0.0000 45.1359 + Isotropic = 45.1359 Spin-Dipole (SD) Term (Hz): -0.0365 0.0308 -0.0322 0.0308 -0.1434 0.1202 - 0.1694 -0.6320 0.2736 + 0.1694 -0.6321 0.2736 Isotropic = 0.0312 FC - SD Cross Term (Hz): - 0.0683 0.1540 0.3761 - 0.1540 -0.4651 -1.4035 - 0.3761 -1.4035 0.3969 + 0.0682 0.1540 0.3760 + 0.1540 -0.4651 -1.4034 + 0.3760 -1.4034 0.3969 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): - 5.9794 2.4849 0.9814 + 5.9793 2.4849 0.9814 2.4849 -2.6286 -3.6628 0.7624 -2.8451 2.6009 Isotropic = 1.9839 @@ -2070,12 +2799,12 @@ Iterative solution of linear equations Isotropic = 0.0626 Total Spin-Spin Coupling Tensor (Hz): - 48.8868 0.9126 0.5394 - 0.9126 45.7256 -2.0131 - 0.4862 -1.8144 47.0306 + 48.8860 0.9125 0.5394 + 0.9125 45.7250 -2.0130 + 0.4861 -1.8143 47.0300 - Isotropic Spin-Spin Coupling = 47.2143 Hz + Isotropic Spin-Spin Coupling = 47.2136 Hz @@ -2098,14 +2827,14 @@ Iterative solution of linear equations Isotropic = 0.6140 FC - SD Cross Term (Hz): - 0.6228 0.9050 -7.5088 - 0.9050 3.7578 2.0120 - -7.5088 2.0120 -4.3806 - Isotropic = 0.0000 + 0.6229 0.9049 -7.5088 + 0.9049 3.7577 2.0120 + -7.5088 2.0120 -4.3805 + Isotropic = -0.0000 Paramagnetic Spin-Orbit Term (Hz): - 7.9753 0.1982 -1.7268 - -6.0798 -2.2119 3.7351 + 7.9752 0.1982 -1.7268 + -6.0797 -2.2119 3.7351 -3.3630 -2.3713 7.3498 Isotropic = 4.3710 @@ -2116,9 +2845,9 @@ Iterative solution of linear equations Isotropic = -4.7764 Total Spin-Spin Coupling Tensor (Hz): - -13.8461 11.3385 -7.7010 - -4.6361 -2.2372 9.3312 - -11.3348 -4.2306 -20.7007 + -13.8460 11.3385 -7.7010 + -4.6361 -2.2373 9.3312 + -11.3349 -4.2305 -20.7006 Isotropic Spin-Spin Coupling = -12.2613 Hz @@ -2144,14 +2873,14 @@ Iterative solution of linear equations Isotropic = 0.6140 FC - SD Cross Term (Hz): - 2.1903 -1.8100 5.4968 - -1.8100 2.1903 5.4968 - 5.4968 5.4968 -4.3806 + 2.1903 -1.8099 5.4968 + -1.8099 2.1903 5.4968 + 5.4968 5.4968 -4.3805 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): 2.8817 2.7426 -0.3721 - 9.0206 2.8817 4.0981 + 9.0205 2.8817 4.0981 4.0981 -0.3721 7.3498 Isotropic = 4.3710 @@ -2162,9 +2891,9 @@ Iterative solution of linear equations Isotropic = -4.7764 Total Spin-Spin Coupling Tensor (Hz): - -8.0416 -14.6897 2.0036 - 1.2849 -8.0416 11.9315 - 11.9315 2.0036 -20.7007 + -8.0416 -14.6896 2.0037 + 1.2850 -8.0416 11.9316 + 11.9316 2.0037 -20.7006 Isotropic Spin-Spin Coupling = -12.2613 Hz @@ -2172,7 +2901,7 @@ Iterative solution of linear equations - Task times cpu: 3111.5s wall: 3114.7s + Task times cpu: 161.2s wall: 224.2s NWChem Input Module @@ -2195,6 +2924,23 @@ Iterative solution of linear equations property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n aug-cc-pvdz 9 23 4s3p2d + h aug-cc-pvdz 5 9 3s2p + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 2 + e 32 + Caching 1-el integrals Rotation of axis itol2e modified to match energy @@ -2214,9 +2960,9 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 50 number of shells: 24 - Convergence on energy requested: 1.00D-07 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -2245,7 +2991,7 @@ Iterative solution of linear equations 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): 10 stored Fock matrices. @@ -2257,11 +3003,11 @@ Iterative solution of linear equations Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 16 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : @@ -2296,704 +3042,1037 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 6 a1 7 e 8 e 9 a1 10 a1 11 e 12 e 13 e 14 e 15 a1 - Time after variat. SCF: 3268.7 - Time prior to 1st pass: 3268.7 - - Integral file = ./prop_nh3_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 7 Max. records in file = 3020 - No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.357D+04 #integrals = 2.404D+05 #direct = 0.0% #cached =100.0% + ---------------------------------------------- + Quadratically convergent UKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 30 + Integral*density screening: 1.000E-08 + ---------------------------------------------- Grid_pts file = ./prop_nh3_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 54 Max. recs in file = 16161 + Max. records in memory = 15 Max. recs in file = 506625431 - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.98 11982398 - Stack Space remaining (MW): 13.11 13106643 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.0822311849 -6.79D+01 9.08D-03 1.89D-01 3274.1 - 6.61D-03 1.03D-01 - d= 0,ls=0.0,diis 2 -56.0820088310 2.22D-04 3.76D-03 2.04D-01 3279.1 - 3.37D-03 1.81D-01 - d= 0,ls=0.0,diis 3 -56.1633759447 -8.14D-02 1.72D-04 1.76D-04 3284.2 - 3.40D-04 5.22D-04 - d= 0,ls=0.0,diis 4 -56.1635985491 -2.23D-04 7.28D-05 1.45D-05 3289.2 - 5.50D-05 4.38D-06 - d= 0,ls=0.0,diis 5 -56.1636099102 -1.14D-05 2.24D-05 1.04D-06 3294.2 - 1.92D-05 7.60D-07 - d= 0,ls=0.0,diis 6 -56.1636108831 -9.73D-07 6.61D-06 8.02D-08 3299.2 - 7.91D-06 9.36D-08 - d= 0,ls=0.0,diis 7 -56.1636109731 -8.99D-08 9.11D-07 5.88D-10 3304.2 - 9.64D-07 9.33D-10 + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -56.0822314645 7.64D-01 2.08D-01 179.4 + 2 -56.1588671224 1.56D-01 5.95D-02 180.7 + 3 -56.1635515953 1.48D-02 4.49D-03 182.3 + 4 -56.1636087288 3.09D-03 9.07D-04 184.6 + 5 -56.1636108773 6.36D-04 1.88D-04 186.8 + 6 -56.1636109695 1.33D-04 4.03D-05 188.6 - Total DFT energy = -56.163610973052 - One electron energy = -95.203366592827 - Coulomb energy = 34.942016688721 - Exchange-Corr. energy = -7.698910607053 + Total DFT energy = -56.163610969483 + One electron energy = -95.203470246025 + Coulomb energy = 34.942123960075 + Exchange-Corr. energy = -7.698914221642 Nuclear repulsion energy = 11.796649538108 - Numeric. integr. density = 8.999999908687 + Numeric. integr. density = 8.999999908688 - Total iterative time = 35.6s + Total iterative time = 9.7s - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 3.0 2.0 - a2 0.0 0.0 - e 2.0 2.0 - - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.479046D+01 Symmetry=a1 - MO Center= 1.5D-17, 6.7D-17, 1.2D-01, r^2= 2.0D-02 + Vector 1 Occ=1.000000D+00 E=-1.479042D+01 Symmetry=a1 + MO Center= -1.2D-20, -6.6D-20, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.006257 1 N s + 1 1.006257 1 N s 3 -0.026709 1 N s - Vector 2 Occ=1.000000D+00 E=-1.282856D+00 Symmetry=a1 - MO Center= 7.7D-18, 2.2D-18, -3.4D-02, r^2= 6.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.282845D+00 Symmetry=a1 + MO Center= 2.3D-17, 1.1D-17, -3.4D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.464308 1 N s 3 0.307451 1 N s - 24 0.183449 2 H s 33 0.183449 3 H s - 42 0.183449 4 H s + 2 0.464296 1 N s 3 0.307438 1 N s + 24 0.183458 2 H s 33 0.183458 3 H s + 42 0.183458 4 H s 7 -0.058487 1 N pz + 4 0.042419 1 N s 36 0.032664 3 H px + 46 0.032664 4 H py - Vector 3 Occ=1.000000D+00 E=-8.607072D-01 Symmetry=e - MO Center= -3.6D-02, 1.5D-01, -2.4D-02, r^2= 8.4D-01 + Vector 3 Occ=1.000000D+00 E=-8.606979D-01 Symmetry=e + MO Center= -1.1D-01, -1.1D-01, -2.4D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.517434 1 N px 24 0.329616 2 H s - 33 -0.326136 3 H s + 5 0.380461 1 N px 6 -0.378992 1 N py + 33 -0.328270 3 H s 42 0.327537 4 H s + 34 -0.135062 3 H s 43 0.134761 4 H s + 8 0.108447 1 N px 9 -0.108028 1 N py + 23 0.033428 1 N d 2 39 -0.031179 3 H px - Vector 4 Occ=1.000000D+00 E=-8.607072D-01 Symmetry=e - MO Center= 3.6D-02, -1.5D-01, -2.4D-02, r^2= 8.4D-01 + Vector 4 Occ=1.000000D+00 E=-8.606979D-01 Symmetry=e + MO Center= 1.1D-01, 1.1D-01, -2.4D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.517434 1 N py 42 -0.378599 4 H s - 33 0.192312 3 H s 24 0.186286 2 H s - 43 -0.155765 4 H s + 5 0.378992 1 N px 6 0.380461 1 N py + 24 0.378630 2 H s 42 -0.189949 4 H s + 33 -0.188681 3 H s 25 0.155782 2 H s + 8 0.108028 1 N px 9 0.108447 1 N py + 43 -0.078152 4 H s 34 -0.077630 3 H s - Vector 5 Occ=1.000000D+00 E=-7.638245D-01 Symmetry=a1 - MO Center= 2.2D-17, -2.3D-16, 2.3D-01, r^2= 7.0D-01 + Vector 5 Occ=1.000000D+00 E=-7.638066D-01 Symmetry=a1 + MO Center= -4.2D-15, 1.6D-15, 2.3D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.642328 1 N pz 10 0.352118 1 N pz - 3 0.278798 1 N s 2 0.150544 1 N s + 7 0.642319 1 N pz 10 0.352122 1 N pz + 3 0.278808 1 N s 2 0.150554 1 N s + 24 -0.111012 2 H s 33 -0.111012 3 H s + 42 -0.111012 4 H s 13 0.029116 1 N pz - Vector 6 Occ=0.000000D+00 E=-2.474033D-01 Symmetry=a1 - MO Center= -3.4D-18, -3.3D-17, -4.6D-01, r^2= 4.5D+00 + Vector 6 Occ=0.000000D+00 E=-2.474042D-01 Symmetry=a1 + MO Center= 2.6D-13, -2.7D-13, -4.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.590813 1 N s 25 -0.282700 2 H s - 34 -0.282700 3 H s 43 -0.282700 4 H s - 2 0.263105 1 N s 7 -0.170857 1 N pz + 3 0.590808 1 N s 25 -0.282702 2 H s + 34 -0.282702 3 H s 43 -0.282702 4 H s + 2 0.263101 1 N s 7 -0.170864 1 N pz + 4 -0.147456 1 N s 10 -0.145512 1 N pz + 26 -0.145679 2 H s 35 -0.145679 3 H s - Vector 7 Occ=0.000000D+00 E=-1.767541D-01 Symmetry=e - MO Center= 1.9D-01, -5.6D-01, -4.4D-01, r^2= 4.6D+00 + Vector 7 Occ=0.000000D+00 E=-1.767524D-01 Symmetry=e + MO Center= 3.0D-01, 5.1D-01, -4.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.017078 4 H s 43 0.719047 4 H s - 26 -0.540898 2 H s 35 -0.476181 3 H s - 6 0.387962 1 N py 25 -0.382400 2 H s - 9 0.351964 1 N py 34 -0.336647 3 H s - 42 0.214427 4 H s + 26 1.010136 2 H s 25 0.714116 2 H s + 35 -0.612995 3 H s 34 -0.433358 3 H s + 44 -0.397140 4 H s 5 -0.313770 1 N px + 8 -0.284661 1 N px 43 -0.280759 4 H s + 6 -0.244851 1 N py 9 -0.222136 1 N py - Vector 8 Occ=0.000000D+00 E=-1.767541D-01 Symmetry=e - MO Center= -1.9D-01, 5.6D-01, -4.4D-01, r^2= 4.6D+00 + Vector 8 Occ=0.000000D+00 E=-1.767524D-01 Symmetry=e + MO Center= -3.0D-01, -5.1D-01, -4.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.899498 3 H s 26 -0.862134 2 H s - 34 0.635921 3 H s 25 -0.609505 2 H s - 5 0.387962 1 N px 8 0.351964 1 N px - 33 0.189638 3 H s 24 -0.181761 2 H s + 44 0.937115 4 H s 35 -0.812491 3 H s + 43 0.662495 4 H s 34 -0.574391 3 H s + 6 0.313770 1 N py 9 0.284661 1 N py + 5 -0.244851 1 N px 8 -0.222136 1 N px + 42 0.197558 4 H s 33 -0.171285 3 H s - Vector 9 Occ=0.000000D+00 E=-1.216361D-01 Symmetry=a1 - MO Center= 2.0D-17, -4.9D-17, 5.5D-01, r^2= 6.4D+00 + Vector 9 Occ=0.000000D+00 E=-1.216335D-01 Symmetry=a1 + MO Center= 7.5D-13, -7.9D-13, 5.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.112146 1 N pz 4 -0.550168 1 N s - 7 -0.252856 1 N pz 25 0.247337 2 H s - 34 0.247337 3 H s 43 0.247337 4 H s - 3 -0.215145 1 N s 10 -0.169635 1 N pz + 13 1.112157 1 N pz 4 -0.550275 1 N s + 7 -0.252849 1 N pz 25 0.247374 2 H s + 34 0.247374 3 H s 43 0.247374 4 H s + 3 -0.215158 1 N s 10 -0.169643 1 N pz + 26 0.132880 2 H s 35 0.132880 3 H s - Vector 10 Occ=0.000000D+00 E=-1.063151D-01 Symmetry=e - MO Center= -3.6D-01, 1.4D-01, 1.3D-01, r^2= 6.3D+00 + Vector 10 Occ=0.000000D+00 E=-1.063157D-01 Symmetry=e + MO Center= 3.1D-03, -3.8D-01, 1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.814519 4 H s 12 0.789879 1 N py - 25 -0.768269 2 H s 44 -0.549139 4 H s - 26 0.517958 2 H s 40 0.254960 3 H py - 42 0.250961 4 H s 24 -0.236711 2 H s - 11 0.169374 1 N px 30 -0.150630 2 H px + 25 0.843915 2 H s 11 -0.747555 1 N px + 34 -0.728151 3 H s 26 -0.569001 2 H s + 35 0.490949 3 H s 12 -0.306115 1 N py + 24 0.260021 2 H s 48 -0.257000 4 H px + 33 -0.224353 3 H s 40 -0.172142 3 H py - Vector 11 Occ=0.000000D+00 E=-1.063151D-01 Symmetry=e - MO Center= 3.6D-01, -1.4D-01, 1.3D-01, r^2= 6.3D+00 + Vector 11 Occ=0.000000D+00 E=-1.063157D-01 Symmetry=e + MO Center= -3.1D-03, 3.8D-01, 1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.913823 3 H s 11 0.789879 1 N px - 35 -0.616089 3 H s 25 -0.496965 2 H s - 43 -0.416858 4 H s 26 0.335048 2 H s - 33 0.281558 3 H s 44 0.281041 4 H s - 48 0.218538 4 H px 31 -0.189078 2 H py + 43 0.907633 4 H s 12 0.747555 1 N py + 44 -0.611962 4 H s 34 -0.554071 3 H s + 35 0.373577 3 H s 25 -0.353562 2 H s + 11 -0.306115 1 N px 42 0.279653 4 H s + 26 0.238386 2 H s 30 -0.195512 2 H px - Vector 12 Occ=0.000000D+00 E=-6.679000D-02 Symmetry=a1 - MO Center= 1.5D-14, 2.5D-14, -6.0D-01, r^2= 1.3D+01 + Vector 12 Occ=0.000000D+00 E=-6.679089D-02 Symmetry=a1 + MO Center= 4.3D-11, -5.0D-11, -6.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.093107 1 N s 26 -0.788939 2 H s - 35 -0.788939 3 H s 44 -0.788939 4 H s - 2 -0.207974 1 N s 39 -0.206306 3 H px - 49 -0.206306 4 H py 13 -0.160533 1 N pz - 30 0.151027 2 H px 31 0.151027 2 H py + 4 2.092991 1 N s 26 -0.788925 2 H s + 35 -0.788925 3 H s 44 -0.788925 4 H s + 2 -0.207970 1 N s 39 -0.206312 3 H px + 49 -0.206312 4 H py 13 -0.160517 1 N pz + 30 0.151031 2 H px 31 0.151031 2 H py - Vector 13 Occ=0.000000D+00 E=-3.172739D-02 Symmetry=e - MO Center= -8.8D-02, 5.1D-01, -5.9D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-3.172685D-02 Symmetry=e + MO Center= 4.8D-01, -2.0D-01, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.571129 2 H s 35 -3.386845 3 H s - 11 -1.744159 1 N px 25 0.778713 2 H s - 34 -0.738528 3 H s 12 -0.554169 1 N py - 32 0.322954 2 H pz 41 -0.306289 3 H pz - 48 -0.278731 4 H px 5 0.225395 1 N px + 44 -3.609541 4 H s 26 3.339838 2 H s + 12 -1.795420 1 N py 43 -0.787113 4 H s + 25 0.728301 2 H s 11 -0.354016 1 N px + 50 -0.326481 4 H pz 32 0.302087 2 H pz + 40 -0.284540 3 H py 35 0.269703 3 H s - Vector 14 Occ=0.000000D+00 E=-3.172739D-02 Symmetry=e - MO Center= 8.8D-02, -5.1D-01, -5.9D-01, r^2= 1.4D+01 + Vector 14 Occ=0.000000D+00 E=-3.172685D-02 Symmetry=e + MO Center= -4.8D-01, 2.0D-01, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 4.017188 4 H s 35 -2.168188 3 H s - 26 -1.848999 2 H s 12 1.744159 1 N py - 43 0.875980 4 H s 11 -0.554169 1 N px - 34 -0.472791 3 H s 25 -0.403189 2 H s - 50 0.363293 4 H pz 40 0.266248 3 H py + 35 4.012225 3 H s 26 -2.239682 2 H s + 11 1.795420 1 N px 44 -1.772543 4 H s + 34 0.874925 3 H s 25 -0.488396 2 H s + 43 -0.386529 4 H s 41 0.362904 3 H pz + 12 -0.354016 1 N py 48 0.276561 4 H px - Vector 15 Occ=0.000000D+00 E=-1.859267D-02 Symmetry=a1 - MO Center= -4.8D-14, 1.4D-13, -9.2D-02, r^2= 6.6D+00 + Vector 15 Occ=0.000000D+00 E=-1.859322D-02 Symmetry=a1 + MO Center= 5.1D-13, -6.0D-13, -9.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.398062 1 N s 25 -1.183050 2 H s - 34 -1.183050 3 H s 43 -1.183050 4 H s - 26 -0.566230 2 H s 35 -0.566230 3 H s - 44 -0.566230 4 H s 32 -0.392640 2 H pz - 41 -0.392640 3 H pz 50 -0.392640 4 H pz + 4 4.398069 1 N s 25 -1.183030 2 H s + 34 -1.183030 3 H s 43 -1.183030 4 H s + 26 -0.566240 2 H s 35 -0.566240 3 H s + 44 -0.566240 4 H s 32 -0.392638 2 H pz + 41 -0.392638 3 H pz 50 -0.392638 4 H pz - Vector 16 Occ=0.000000D+00 E=-1.492379D-02 Symmetry=e - MO Center= -9.6D-02, -3.6D-01, 7.6D-02, r^2= 6.3D+00 + Vector 16 Occ=0.000000D+00 E=-1.492353D-02 Symmetry=e + MO Center= 3.7D-01, 1.5D-02, 7.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 2.075166 4 H s 35 -1.517558 3 H s - 12 1.365882 1 N py 11 -0.787109 1 N px - 50 -0.627482 4 H pz 26 -0.557608 2 H s - 30 0.464086 2 H px 31 -0.465528 2 H py - 40 -0.466005 3 H py 41 0.458874 3 H pz + 26 2.001252 2 H s 44 -1.676764 4 H s + 12 -1.443746 1 N py 40 0.649757 3 H py + 11 -0.633401 1 N px 32 -0.605038 2 H pz + 50 0.506936 4 H pz 48 0.410176 4 H px + 35 -0.324488 3 H s 31 0.177479 2 H py - Vector 17 Occ=0.000000D+00 E=-1.492379D-02 Symmetry=e - MO Center= 9.6D-02, 3.6D-01, 7.6D-02, r^2= 6.3D+00 + Vector 17 Occ=0.000000D+00 E=-1.492353D-02 Symmetry=e + MO Center= -3.7D-01, -1.5D-02, 7.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.074260 2 H s 35 -1.520033 3 H s - 11 -1.365882 1 N px 12 -0.787109 1 N py - 48 0.634953 4 H px 32 -0.627208 2 H pz - 44 -0.554227 4 H s 40 0.463810 3 H py - 41 0.459623 3 H pz 49 0.171184 4 H py + 35 2.123504 3 H s 11 1.443746 1 N px + 44 -1.342767 4 H s 26 -0.780737 2 H s + 41 -0.641998 3 H pz 12 -0.633401 1 N py + 48 -0.513810 4 H px 30 -0.449373 2 H px + 31 0.447378 2 H py 50 0.405958 4 H pz - Vector 18 Occ=0.000000D+00 E= 1.062910D-01 Symmetry=a1 - MO Center= -7.3D-15, -2.2D-14, 7.0D-02, r^2= 8.5D+00 + Vector 18 Occ=0.000000D+00 E= 1.062914D-01 Symmetry=a1 + MO Center= 1.1D-12, 1.4D-12, 7.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 6.183217 1 N s 13 -2.206773 1 N pz - 25 -2.016331 2 H s 34 -2.016331 3 H s - 43 -2.016331 4 H s 10 -0.783538 1 N pz - 32 0.641963 2 H pz 41 0.641963 3 H pz - 50 0.641963 4 H pz 26 -0.633193 2 H s + 4 6.183307 1 N s 13 -2.206768 1 N pz + 25 -2.016355 2 H s 34 -2.016355 3 H s + 43 -2.016355 4 H s 10 -0.783557 1 N pz + 32 0.641956 2 H pz 41 0.641956 3 H pz + 50 0.641956 4 H pz 26 -0.633208 2 H s - Vector 19 Occ=0.000000D+00 E= 1.883851D-01 Symmetry=a2 - MO Center= -4.9D-14, 1.3D-14, -2.9D-01, r^2= 4.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.883836D-01 Symmetry=a2 + MO Center= -1.4D-10, -9.4D-11, -2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.455312 3 H py 48 -1.455312 4 H px - 30 1.065362 2 H px 31 -1.065362 2 H py - 39 0.389950 3 H px 49 -0.389950 4 H py + 40 1.455311 3 H py 48 -1.455311 4 H px + 30 1.065361 2 H px 31 -1.065361 2 H py + 39 0.389949 3 H px 49 -0.389949 4 H py - Vector 20 Occ=0.000000D+00 E= 1.967385D-01 Symmetry=e - MO Center= 3.2D-02, 4.0D-02, 1.1D-01, r^2= 7.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.967389D-01 Symmetry=e + MO Center= 4.6D-04, -5.1D-02, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.489874 1 N py 44 2.375233 4 H s - 11 -2.243879 1 N px 35 -2.236858 3 H s - 43 1.442113 4 H s 34 -1.358099 3 H s - 50 1.089114 4 H pz 41 -1.025665 3 H pz - 31 -0.816004 2 H py 30 0.767458 2 H px + 11 3.102311 1 N px 26 -2.458800 2 H s + 35 2.122560 3 H s 25 -1.492725 2 H s + 34 1.288595 3 H s 12 1.268848 1 N py + 32 -1.127436 2 H pz 48 -1.052766 4 H px + 41 0.973260 3 H pz 8 0.766821 1 N px - Vector 21 Occ=0.000000D+00 E= 1.967385D-01 Symmetry=e - MO Center= -3.2D-02, -4.0D-02, 1.1D-01, r^2= 7.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.967389D-01 Symmetry=e + MO Center= -4.6D-04, 5.1D-02, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.662792 2 H s 11 -2.489874 1 N px - 12 -2.243879 1 N py 25 1.616703 2 H s - 35 -1.451233 3 H s 32 1.220969 2 H pz - 44 -1.211560 4 H s 48 0.886940 4 H px - 34 -0.881110 3 H s 40 0.815348 3 H py + 12 3.102311 1 N py 44 2.645049 4 H s + 35 -1.613717 3 H s 43 1.605796 4 H s + 11 -1.268848 1 N px 50 1.212837 4 H pz + 26 -1.031332 2 H s 34 -0.979679 3 H s + 40 -0.965764 3 H py 31 -0.912048 2 H py - Vector 22 Occ=0.000000D+00 E= 2.393653D-01 Symmetry=a1 - MO Center= 4.8D-14, 4.3D-14, -4.1D-01, r^2= 6.8D+00 + Vector 22 Occ=0.000000D+00 E= 2.393662D-01 Symmetry=a1 + MO Center= 3.0D-12, -1.9D-12, -4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.195904 1 N s 4 4.165581 1 N s - 25 -1.836970 2 H s 34 -1.836970 3 H s - 43 -1.836970 4 H s 39 -1.226438 3 H px - 49 -1.226438 4 H py 30 0.897815 2 H px - 31 0.897815 2 H py 32 -0.717202 2 H pz + 3 4.195914 1 N s 4 4.165460 1 N s + 25 -1.836932 2 H s 34 -1.836932 3 H s + 43 -1.836932 4 H s 39 -1.226439 3 H px + 49 -1.226439 4 H py 30 0.897816 2 H px + 31 0.897816 2 H py 32 -0.717210 2 H pz Vector 23 Occ=0.000000D+00 E= 2.406813D-01 Symmetry=e - MO Center= 3.1D-01, 4.1D-01, -4.1D-01, r^2= 4.5D+00 + MO Center= -3.6D-01, 3.6D-01, -4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.912517 2 H py 30 0.894020 2 H px - 32 -0.799699 2 H pz 26 -0.753189 2 H s - 39 0.642296 3 H px 19 -0.567848 1 N d -2 - 49 0.500838 4 H py 41 0.444593 3 H pz - 35 0.418736 3 H s 24 -0.403011 2 H s + 39 1.181303 3 H px 41 0.774419 3 H pz + 31 0.740560 2 H py 35 0.729384 3 H s + 32 -0.565716 2 H pz 30 0.537327 2 H px + 26 -0.532817 2 H s 22 -0.491939 1 N d 1 + 8 0.464155 1 N px 19 -0.401693 1 N d -2 Vector 24 Occ=0.000000D+00 E= 2.406813D-01 Symmetry=e - MO Center= -3.1D-01, -4.1D-01, -4.1D-01, r^2= 4.5D+00 + MO Center= 3.6D-01, -3.6D-01, -4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 1.131703 4 H py 39 -1.057850 3 H px - 50 0.718392 4 H pz 44 0.676611 4 H s - 41 -0.666727 3 H pz 35 -0.627951 3 H s - 23 -0.567848 1 N d 2 20 0.369556 1 N d -1 - 42 0.362036 4 H s 9 0.348681 1 N py + 49 1.180067 4 H py 50 0.773727 4 H pz + 30 0.742356 2 H px 44 0.728732 4 H s + 32 -0.567606 2 H pz 31 0.539800 2 H py + 26 -0.534597 2 H s 20 0.491939 1 N d -1 + 9 0.464155 1 N py 19 -0.403035 1 N d -2 - Vector 25 Occ=0.000000D+00 E= 2.938484D-01 Symmetry=e - MO Center= -1.2D-01, -1.9D-01, -2.3D-01, r^2= 5.6D+00 + Vector 25 Occ=0.000000D+00 E= 2.938495D-01 Symmetry=e + MO Center= -2.1D-02, -2.2D-01, -2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.118608 4 H s 34 -8.056921 3 H s - 49 3.993662 4 H py 39 -3.458877 3 H px - 40 1.637469 3 H py 9 1.607283 1 N py - 48 -1.558421 4 H px 8 -1.296400 1 N px - 44 1.287240 4 H s 31 1.169722 2 H py + 43 9.815286 4 H s 34 -6.438056 3 H s + 49 4.376751 4 H py 25 -3.377231 2 H s + 39 -2.675610 3 H px 31 1.890824 2 H py + 9 1.868373 1 N py 40 1.637853 3 H py + 44 1.385610 4 H s 48 -1.386413 4 H px - Vector 26 Occ=0.000000D+00 E= 2.938484D-01 Symmetry=e - MO Center= 1.2D-01, 1.9D-01, -2.3D-01, r^2= 5.6D+00 + Vector 26 Occ=0.000000D+00 E= 2.938495D-01 Symmetry=e + MO Center= 2.1D-02, 2.2D-01, -2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 9.916296 2 H s 34 -5.877596 3 H s - 43 -4.038701 4 H s 30 -3.364179 2 H px - 31 -3.188824 2 H py 39 -2.896433 3 H px - 49 -2.098528 4 H py 8 -1.607283 1 N px - 26 1.399847 2 H s 9 -1.296400 1 N py + 25 9.383871 2 H s 34 -7.616703 3 H s + 39 -3.632432 3 H px 30 -3.379461 2 H px + 31 -2.821663 2 H py 8 -1.868373 1 N px + 43 -1.767168 4 H s 26 1.324708 2 H s + 11 -1.264962 1 N px 49 -1.094306 4 H py - Vector 27 Occ=0.000000D+00 E= 3.657950D-01 Symmetry=a1 - MO Center= 5.6D-14, -7.9D-14, 4.0D-01, r^2= 4.2D+00 + Vector 27 Occ=0.000000D+00 E= 3.657984D-01 Symmetry=a1 + MO Center= 8.9D-13, -9.2D-13, 4.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.590316 1 N s 25 -1.925008 2 H s - 34 -1.925008 3 H s 43 -1.925008 4 H s - 21 -1.327804 1 N d 0 3 0.974533 1 N s - 32 -0.663104 2 H pz 41 -0.663104 3 H pz - 50 -0.663104 4 H pz 26 -0.354339 2 H s + 4 4.590343 1 N s 25 -1.925040 2 H s + 34 -1.925040 3 H s 43 -1.925040 4 H s + 21 -1.327804 1 N d 0 3 0.974602 1 N s + 32 -0.663125 2 H pz 41 -0.663125 3 H pz + 50 -0.663125 4 H pz 26 -0.354340 2 H s - Vector 28 Occ=0.000000D+00 E= 4.407445D-01 Symmetry=e - MO Center= 2.0D-03, 4.0D-03, 3.5D-02, r^2= 3.6D+00 + Vector 28 Occ=0.000000D+00 E= 4.407470D-01 Symmetry=e + MO Center= 5.1D-04, 4.5D-03, 3.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 2.916144 4 H s 34 -2.397113 3 H s - 23 1.228756 1 N d 2 31 1.147537 2 H py - 40 1.136319 3 H py 49 1.039092 4 H py - 50 1.014131 4 H pz 20 0.907157 1 N d -1 - 30 -0.843202 2 H px 41 -0.833630 3 H pz + 43 3.056507 4 H s 34 -2.030691 3 H s + 40 1.262640 3 H py 31 1.253793 2 H py + 23 1.176516 1 N d 2 49 1.155174 4 H py + 50 1.062980 4 H pz 25 -1.025817 2 H s + 20 1.002377 1 N d -1 41 -0.706226 3 H pz - Vector 29 Occ=0.000000D+00 E= 4.407445D-01 Symmetry=e - MO Center= -2.0D-03, -4.0D-03, 3.5D-02, r^2= 3.6D+00 + Vector 29 Occ=0.000000D+00 E= 4.407470D-01 Symmetry=e + MO Center= -5.1D-04, -4.5D-03, 3.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.067610 2 H s 34 -1.983300 3 H s - 19 -1.228756 1 N d -2 48 -1.176207 4 H px - 39 -1.078980 3 H px 43 -1.084311 4 H s - 30 -1.067762 2 H px 32 1.066805 2 H pz - 22 0.907157 1 N d 1 40 -0.849679 3 H py + 25 2.937095 2 H s 34 -2.356931 3 H s + 48 -1.292564 4 H px 30 -1.193945 2 H px + 39 -1.185098 3 H px 19 -1.176516 1 N d -2 + 32 1.021452 2 H pz 22 1.002377 1 N d 1 + 41 -0.819684 3 H pz 40 -0.647199 3 H py - Vector 30 Occ=0.000000D+00 E= 5.815246D-01 Symmetry=a1 - MO Center= -7.2D-14, 5.4D-14, -1.9D-01, r^2= 3.1D+00 + Vector 30 Occ=0.000000D+00 E= 5.815199D-01 Symmetry=a1 + MO Center= 2.0D-10, -2.0D-10, -1.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.700288 1 N s 25 -2.188374 2 H s - 34 -2.188374 3 H s 43 -2.188374 4 H s - 3 2.061415 1 N s 13 -0.933896 1 N pz - 24 0.815157 2 H s 33 0.815157 3 H s - 42 0.815157 4 H s 2 -0.517047 1 N s + 4 3.700341 1 N s 25 -2.188386 2 H s + 34 -2.188386 3 H s 43 -2.188386 4 H s + 3 2.061375 1 N s 13 -0.933938 1 N pz + 24 0.815156 2 H s 33 0.815156 3 H s + 42 0.815156 4 H s 2 -0.517035 1 N s + + Vector 31 Occ=0.000000D+00 E= 6.420203D-01 Symmetry=e + MO Center= 2.6D-02, -4.3D-03, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 5.206964 3 H s 43 -2.826650 4 H s + 8 2.401196 1 N px 25 -2.380314 2 H s + 39 1.820259 3 H px 49 -1.034933 4 H py + 41 0.963701 3 H pz 11 0.798271 1 N px + 9 -0.772477 1 N py 31 0.748010 2 H py + + Vector 32 Occ=0.000000D+00 E= 6.420203D-01 Symmetry=e + MO Center= -2.6D-02, 4.3D-03, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.638209 2 H s 43 -4.380517 4 H s + 9 -2.401196 1 N py 49 -1.497769 4 H py + 30 -1.256868 2 H px 31 -1.113366 2 H py + 32 0.858437 2 H pz 50 -0.810743 4 H pz + 12 -0.798271 1 N py 8 -0.772477 1 N px + + Vector 33 Occ=0.000000D+00 E= 7.146738D-01 Symmetry=a1 + MO Center= -1.3D-10, 1.4D-10, -6.2D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.204475 1 N s 10 -2.599019 1 N pz + 25 -1.695724 2 H s 34 -1.695724 3 H s + 43 -1.695724 4 H s 13 -1.157582 1 N pz + 7 0.926157 1 N pz 32 0.749517 2 H pz + 41 0.749517 3 H pz 50 0.749517 4 H pz + + Vector 34 Occ=0.000000D+00 E= 1.218048D+00 Symmetry=e + MO Center= 5.6D-02, -3.2D-02, 1.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 5.196458 3 H s 8 3.292924 1 N px + 25 -3.184852 2 H s 43 -2.011606 4 H s + 11 1.761412 1 N px 39 1.210601 3 H px + 35 1.156504 3 H s 33 1.137111 3 H s + 23 -1.001270 1 N d 2 41 0.931065 3 H pz + + Vector 35 Occ=0.000000D+00 E= 1.218048D+00 Symmetry=e + MO Center= -5.6D-02, 3.2D-02, 1.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 4.838952 4 H s 25 -4.161578 2 H s + 9 3.292924 1 N py 12 1.761412 1 N py + 49 1.114878 4 H py 44 1.076938 4 H s + 42 1.058880 4 H s 19 1.001270 1 N d -2 + 26 -0.926185 2 H s 24 -0.910654 2 H s + + Vector 36 Occ=0.000000D+00 E= 1.346534D+00 Symmetry=a2 + MO Center= 1.9D-09, 1.9D-09, -2.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 -0.669108 3 H py 48 0.669108 4 H px + 37 0.659141 3 H py 45 -0.659141 4 H px + 30 -0.489821 2 H px 31 0.489821 2 H py + 27 0.482524 2 H px 28 -0.482524 2 H py + 39 -0.179287 3 H px 49 0.179287 4 H py + + Vector 37 Occ=0.000000D+00 E= 1.457185D+00 Symmetry=e + MO Center= -1.4D-01, -2.3D-01, -1.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 4.202907 4 H s 34 -3.686524 3 H s + 49 1.605160 4 H py 23 1.568424 1 N d 2 + 9 1.340848 1 N py 39 -1.347103 3 H px + 8 -1.067788 1 N px 40 0.953394 3 H py + 31 0.829779 2 H py 48 -0.828067 4 H px + + Vector 38 Occ=0.000000D+00 E= 1.457185D+00 Symmetry=e + MO Center= 1.4D-01, 2.3D-01, -1.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.554965 2 H s 34 -2.724683 3 H s + 43 -1.830281 4 H s 19 -1.568424 1 N d -2 + 30 -1.429110 2 H px 8 -1.340848 1 N px + 39 -1.305495 3 H px 31 -1.275733 2 H py + 9 -1.067788 1 N py 49 -0.970805 4 H py + + Vector 39 Occ=0.000000D+00 E= 1.493412D+00 Symmetry=a1 + MO Center= 6.2D-11, -6.0D-11, -2.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.753729 1 N s 4 2.380659 1 N s + 25 -1.532227 2 H s 34 -1.532227 3 H s + 43 -1.532227 4 H s 21 -1.227040 1 N d 0 + 2 -0.913105 1 N s 29 -0.656323 2 H pz + 38 -0.656323 3 H pz 47 -0.656323 4 H pz + + Vector 40 Occ=0.000000D+00 E= 1.652593D+00 Symmetry=e + MO Center= -1.8D-01, 6.7D-02, -1.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.887502 1 N d 1 34 0.862886 3 H s + 8 0.845182 1 N px 36 0.586940 3 H px + 28 0.556111 2 H py 17 -0.500291 1 N d 1 + 5 0.496200 1 N px 25 -0.465764 2 H s + 33 0.466489 3 H s 41 -0.406465 3 H pz + + Vector 41 Occ=0.000000D+00 E= 1.652593D+00 Symmetry=e + MO Center= 1.8D-01, -6.7D-02, -1.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.887502 1 N d -1 9 0.845182 1 N py + 43 0.767097 4 H s 25 -0.727466 2 H s + 27 0.572136 2 H px 37 -0.513875 3 H py + 15 0.500291 1 N d -1 6 0.496200 1 N py + 46 0.463215 4 H py 42 0.414703 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.720779D+00 Symmetry=a1 + MO Center= -1.3D-12, 1.5D-12, -1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 7.365211 1 N s 4 2.994822 1 N s + 2 -2.416819 1 N s 25 -2.142204 2 H s + 34 -2.142204 3 H s 43 -2.142204 4 H s + 10 -1.473444 1 N pz 1 -1.194543 1 N s + 39 -0.949013 3 H px 49 -0.949013 4 H py + + Vector 43 Occ=0.000000D+00 E= 1.724811D+00 Symmetry=e + MO Center= -4.0D-02, 1.1D-01, -1.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -3.802397 3 H s 25 3.596635 2 H s + 8 -3.072597 1 N px 39 -1.599042 3 H px + 22 -1.125871 1 N d 1 30 -1.119501 2 H px + 31 -1.088275 2 H py 33 -0.859798 3 H s + 24 0.813271 2 H s 5 0.696171 1 N px + + Vector 44 Occ=0.000000D+00 E= 1.724811D+00 Symmetry=e + MO Center= 4.0D-02, -1.1D-01, -1.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 4.271834 4 H s 9 3.072597 1 N py + 25 -2.314112 2 H s 34 -1.957722 3 H s + 49 1.791533 4 H py 20 -1.125871 1 N d -1 + 42 0.965947 4 H s 39 -0.811412 3 H px + 31 0.734518 2 H py 6 -0.696171 1 N py + + Vector 45 Occ=0.000000D+00 E= 1.959318D+00 Symmetry=a1 + MO Center= 2.4D-11, -2.2D-11, 8.0D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.452910 1 N s 4 2.563158 1 N s + 25 -1.518773 2 H s 34 -1.518773 3 H s + 43 -1.518773 4 H s 10 -1.094078 1 N pz + 16 0.886063 1 N d 0 36 -0.552000 3 H px + 46 -0.552000 4 H py 24 -0.471686 2 H s + + Vector 46 Occ=0.000000D+00 E= 2.159303D+00 Symmetry=e + MO Center= 4.9D-02, 6.1D-02, -1.1D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -1.468617 4 H s 34 1.381098 3 H s + 18 0.928984 1 N d 2 9 -0.848720 1 N py + 8 0.762988 1 N px 15 0.551650 1 N d -1 + 27 -0.505749 2 H px 28 0.502486 2 H py + 17 0.495926 1 N d 1 23 -0.440449 1 N d 2 + + Vector 47 Occ=0.000000D+00 E= 2.159303D+00 Symmetry=e + MO Center= -4.9D-02, -6.1D-02, -1.1D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.645284 2 H s 14 0.928984 1 N d -2 + 34 -0.898435 3 H s 8 -0.848720 1 N px + 9 -0.762988 1 N py 43 -0.746849 4 H s + 45 0.619789 4 H px 37 0.584193 3 H py + 17 -0.551650 1 N d 1 15 0.495926 1 N d -1 + + Vector 48 Occ=0.000000D+00 E= 2.343680D+00 Symmetry=a1 + MO Center= -1.0D-12, 2.1D-12, -2.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.399281 1 N s 4 2.772525 1 N s + 25 -1.853433 2 H s 34 -1.853433 3 H s + 43 -1.853433 4 H s 10 -1.730951 1 N pz + 24 -1.115850 2 H s 33 -1.115850 3 H s + 42 -1.115850 4 H s 36 -0.876303 3 H px + + Vector 49 Occ=0.000000D+00 E= 2.736988D+00 Symmetry=e + MO Center= -2.1D-02, 9.7D-02, 1.8D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.374716 1 N px 25 -3.373306 2 H s + 34 3.285240 3 H s 24 -1.805982 2 H s + 33 1.758834 3 H s 9 0.987622 1 N py + 17 0.986441 1 N d 1 14 0.967473 1 N d -2 + 39 0.935982 3 H px 36 0.892289 3 H px + + Vector 50 Occ=0.000000D+00 E= 2.736988D+00 Symmetry=e + MO Center= 2.1D-02, -9.7D-02, 1.8D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 3.844313 4 H s 9 3.374716 1 N py + 42 2.058148 4 H s 34 -1.998423 3 H s + 25 -1.845890 2 H s 49 1.123094 4 H py + 46 1.076351 4 H py 33 -1.069905 3 H s + 8 -0.987622 1 N px 15 -0.986441 1 N d -1 DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.476842D+01 Symmetry=a1 - MO Center= -1.3D-20, -3.5D-20, 1.2D-01, r^2= 2.0D-02 + Vector 1 Occ=1.000000D+00 E=-1.476839D+01 Symmetry=a1 + MO Center= -1.4D-20, -3.0D-20, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.005681 1 N s - Vector 2 Occ=1.000000D+00 E=-1.232655D+00 Symmetry=a1 - MO Center= -1.4D-15, 1.5D-15, -7.6D-02, r^2= 6.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.232650D+00 Symmetry=a1 + MO Center= -1.2D-13, 1.2D-13, -7.6D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.435383 1 N s 3 0.277495 1 N s - 24 0.198874 2 H s 33 0.198874 3 H s - 42 0.198874 4 H s + 2 0.435402 1 N s 3 0.277528 1 N s + 24 0.198854 2 H s 33 0.198854 3 H s + 42 0.198854 4 H s 7 -0.101437 1 N pz + 4 0.038520 1 N s 36 0.033896 3 H px + 46 0.033896 4 H py - Vector 3 Occ=1.000000D+00 E=-8.418603D-01 Symmetry=e - MO Center= -2.6D-02, 1.6D-01, -3.7D-02, r^2= 8.6D-01 + Vector 3 Occ=1.000000D+00 E=-8.418546D-01 Symmetry=e + MO Center= 1.1D-01, -1.1D-01, -3.7D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.493644 1 N px 24 0.349150 2 H s - 33 -0.329982 3 H s 6 0.158480 1 N py - 25 0.158032 2 H s + 6 0.518492 1 N py 42 -0.379165 4 H s + 24 0.277516 2 H s 43 -0.171609 4 H s + 9 0.142811 1 N py 25 0.125603 2 H s + 33 0.101650 3 H s 34 0.046006 3 H s + 49 -0.038499 4 H py 19 -0.025856 1 N d -2 - Vector 4 Occ=1.000000D+00 E=-8.418603D-01 Symmetry=e - MO Center= 2.6D-02, -1.6D-01, -3.7D-02, r^2= 8.6D-01 + Vector 4 Occ=1.000000D+00 E=-8.418546D-01 Symmetry=e + MO Center= -1.1D-01, 1.1D-01, -3.7D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.493644 1 N py 42 -0.392097 4 H s - 33 0.212649 3 H s 24 0.179448 2 H s - 43 -0.177470 4 H s 5 -0.158480 1 N px + 5 0.518492 1 N px 33 -0.379135 3 H s + 24 0.277599 2 H s 34 -0.171595 3 H s + 8 0.142811 1 N px 25 0.125640 2 H s + 42 0.101536 4 H s 43 0.045955 4 H s + 39 -0.038496 3 H px 19 -0.025864 1 N d -2 - Vector 5 Occ=0.000000D+00 E=-5.361264D-01 Symmetry=a1 - MO Center= -1.7D-16, -8.3D-17, 2.4D-01, r^2= 9.0D-01 + Vector 5 Occ=0.000000D+00 E=-5.361169D-01 Symmetry=a1 + MO Center= 5.9D-14, 9.6D-18, 2.4D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.547262 1 N pz 10 0.364339 1 N pz - 3 0.333363 1 N s 2 0.152461 1 N s + 7 0.547259 1 N pz 10 0.364340 1 N pz + 3 0.333356 1 N s 2 0.152450 1 N s + 24 -0.113198 2 H s 33 -0.113198 3 H s + 42 -0.113198 4 H s 4 0.089805 1 N s + 25 -0.058209 2 H s 34 -0.058209 3 H s - Vector 6 Occ=0.000000D+00 E=-2.404055D-01 Symmetry=a1 - MO Center= -4.7D-15, -2.9D-15, -4.3D-01, r^2= 4.7D+00 + Vector 6 Occ=0.000000D+00 E=-2.404043D-01 Symmetry=a1 + MO Center= 2.2D-14, -1.5D-17, -4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.569242 1 N s 25 -0.265723 2 H s - 34 -0.265723 3 H s 43 -0.265723 4 H s - 2 0.249319 1 N s 7 -0.170621 1 N pz - 4 -0.159852 1 N s 26 -0.156389 2 H s - 35 -0.156389 3 H s 44 -0.156389 4 H s + 3 0.569229 1 N s 25 -0.265716 2 H s + 34 -0.265716 3 H s 43 -0.265716 4 H s + 2 0.249309 1 N s 7 -0.170623 1 N pz + 4 -0.159861 1 N s 26 -0.156391 2 H s + 35 -0.156391 3 H s 44 -0.156391 4 H s - Vector 7 Occ=0.000000D+00 E=-1.683184D-01 Symmetry=e - MO Center= -2.7D-01, 5.4D-01, -4.3D-01, r^2= 5.2D+00 + Vector 7 Occ=0.000000D+00 E=-1.683170D-01 Symmetry=e + MO Center= -5.5D-01, 2.6D-01, -4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.039809 3 H s 26 -0.923989 2 H s - 34 0.616599 3 H s 25 -0.547919 2 H s - 5 0.378846 1 N px 8 0.349019 1 N px - 33 0.164235 3 H s + 35 1.134806 3 H s 34 0.672912 3 H s + 26 -0.659041 2 H s 44 -0.475765 4 H s + 25 -0.390795 2 H s 5 0.378268 1 N px + 8 0.348501 1 N px 43 -0.282117 4 H s + 33 0.179238 3 H s 39 -0.139148 3 H px - Vector 8 Occ=0.000000D+00 E=-1.683184D-01 Symmetry=e - MO Center= 2.7D-01, -5.4D-01, -4.3D-01, r^2= 5.2D+00 + Vector 8 Occ=0.000000D+00 E=-1.683170D-01 Symmetry=e + MO Center= 5.5D-01, -2.6D-01, -4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.133799 4 H s 43 0.672335 4 H s - 26 -0.667203 2 H s 35 -0.466596 3 H s - 25 -0.395647 2 H s 6 0.378846 1 N py - 9 0.349019 1 N py 34 -0.276688 3 H s - 42 0.179080 4 H s + 44 1.035678 4 H s 26 -0.929864 2 H s + 43 0.614131 4 H s 25 -0.551386 2 H s + 6 0.378268 1 N py 9 0.348501 1 N py + 42 0.163581 4 H s 24 -0.146868 2 H s + 12 0.131557 1 N py 49 -0.126567 4 H py - Vector 9 Occ=0.000000D+00 E=-1.037627D-01 Symmetry=e - MO Center= -2.9D-01, -2.9D-01, 1.1D-01, r^2= 5.8D+00 + Vector 9 Occ=0.000000D+00 E=-1.037606D-01 Symmetry=e + MO Center= -4.1D-01, -3.6D-02, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.989221 2 H s 11 -0.592269 1 N px - 12 -0.584608 1 N py 34 -0.500188 3 H s - 26 -0.494930 2 H s 43 -0.489033 4 H s - 24 0.286186 2 H s 48 -0.258003 4 H px - 40 -0.256421 3 H py 35 0.250255 3 H s + 25 0.929631 2 H s 12 -0.754204 1 N py + 43 -0.757804 4 H s 26 -0.465091 2 H s + 44 0.379127 4 H s 11 -0.351729 1 N px + 40 -0.283266 3 H py 24 0.268944 2 H s + 42 -0.219234 4 H s 48 -0.200172 4 H px - Vector 10 Occ=0.000000D+00 E=-1.037627D-01 Symmetry=e - MO Center= 2.9D-01, 2.9D-01, 1.1D-01, r^2= 5.8D+00 + Vector 10 Occ=0.000000D+00 E=-1.037606D-01 Symmetry=e + MO Center= 4.1D-01, 3.6D-02, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.859910 4 H s 34 -0.853470 3 H s - 12 0.592269 1 N py 11 -0.584608 1 N px - 44 -0.430233 4 H s 35 0.427011 3 H s - 42 0.248776 4 H s 33 -0.246913 3 H s - 30 -0.207947 2 H px 31 0.207114 2 H py + 34 0.974241 3 H s 11 0.754204 1 N px + 43 -0.635927 4 H s 35 -0.487410 3 H s + 12 -0.351729 1 N py 25 -0.338314 2 H s + 44 0.318152 4 H s 33 0.281850 3 H s + 31 -0.216895 2 H py 48 0.202131 4 H px - Vector 11 Occ=0.000000D+00 E=-1.035469D-01 Symmetry=a1 - MO Center= -4.6D-13, -2.4D-13, 5.3D-01, r^2= 6.8D+00 + Vector 11 Occ=0.000000D+00 E=-1.035447D-01 Symmetry=a1 + MO Center= -5.4D-12, 5.2D-12, 5.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.223752 1 N pz 4 -0.806941 1 N s - 25 0.327268 2 H s 34 0.327268 3 H s - 43 0.327268 4 H s 7 -0.261076 1 N pz - 3 -0.258450 1 N s 10 -0.225918 1 N pz - 26 0.156125 2 H s 35 0.156125 3 H s + 13 1.223761 1 N pz 4 -0.807029 1 N s + 25 0.327303 2 H s 34 0.327303 3 H s + 43 0.327303 4 H s 7 -0.261072 1 N pz + 3 -0.258460 1 N s 10 -0.225923 1 N pz + 26 0.156132 2 H s 35 0.156132 3 H s - Vector 12 Occ=0.000000D+00 E=-6.317262D-02 Symmetry=a1 - MO Center= 2.2D-15, -8.9D-15, -6.2D-01, r^2= 1.3D+01 + Vector 12 Occ=0.000000D+00 E=-6.317165D-02 Symmetry=a1 + MO Center= 3.5D-13, 6.5D-13, -6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.317091 1 N s 26 -0.815643 2 H s - 35 -0.815643 3 H s 44 -0.815643 4 H s - 2 -0.211993 1 N s 39 -0.210296 3 H px - 49 -0.210296 4 H py 13 -0.170008 1 N pz + 4 2.317169 1 N s 26 -0.815653 2 H s + 35 -0.815653 3 H s 44 -0.815653 4 H s + 2 -0.211989 1 N s 39 -0.210296 3 H px + 49 -0.210296 4 H py 13 -0.170016 1 N pz 30 0.153948 2 H px 31 0.153948 2 H py - Vector 13 Occ=0.000000D+00 E=-2.916224D-02 Symmetry=e - MO Center= -2.4D-01, 5.4D-01, -6.0D-01, r^2= 1.5D+01 + Vector 13 Occ=0.000000D+00 E=-2.916197D-02 Symmetry=e + MO Center= 5.1D-01, -3.1D-01, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 3.793725 3 H s 26 -3.478467 2 H s - 11 1.919300 1 N px 34 0.765979 3 H s - 25 -0.702326 2 H s 12 0.362861 1 N py - 44 -0.315258 4 H s 41 0.291519 3 H pz - 32 -0.267294 2 H pz 5 -0.247427 1 N px + 44 3.907300 4 H s 26 -3.312030 2 H s + 12 1.939228 1 N py 43 0.788908 4 H s + 25 -0.668719 2 H s 35 -0.595270 3 H s + 50 0.300269 4 H pz 32 -0.254523 2 H pz + 6 -0.249994 1 N py 49 0.236968 4 H py - Vector 14 Occ=0.000000D+00 E=-2.916224D-02 Symmetry=e - MO Center= 2.4D-01, -5.4D-01, -6.0D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-2.916197D-02 Symmetry=e + MO Center= -5.1D-01, 3.1D-01, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 4.198602 4 H s 26 -2.372323 2 H s - 12 1.919300 1 N py 35 -1.826279 3 H s - 43 0.847726 4 H s 25 -0.478988 2 H s - 34 -0.368738 3 H s 11 -0.362861 1 N px - 50 0.322630 4 H pz 6 -0.247427 1 N py + 35 4.168082 3 H s 26 -2.599560 2 H s + 11 1.939228 1 N px 44 -1.568522 4 H s + 34 0.841561 3 H s 25 -0.524867 2 H s + 41 0.320309 3 H pz 43 -0.316694 4 H s + 5 -0.249994 1 N px 39 0.238145 3 H px - Vector 15 Occ=0.000000D+00 E=-1.198461D-02 Symmetry=e - MO Center= 3.4D-02, 3.2D-01, 8.4D-02, r^2= 5.5D+00 + Vector 15 Occ=0.000000D+00 E=-1.198327D-02 Symmetry=e + MO Center= -2.5D-01, -2.1D-01, 8.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.652494 2 H s 35 -1.333441 3 H s - 11 -1.296090 1 N px 32 -0.670728 2 H pz - 48 0.666514 4 H px 12 -0.617794 1 N py - 41 0.541228 3 H pz 40 0.433208 3 H py - 44 -0.319053 4 H s 30 0.193896 2 H px + 35 1.558192 3 H s 44 -1.475241 4 H s + 11 1.062213 1 N px 12 -0.966141 1 N py + 41 -0.632404 3 H pz 50 0.598737 4 H pz + 30 -0.498484 2 H px 31 0.495710 2 H py + 48 -0.376405 4 H px 40 0.321205 3 H py - Vector 16 Occ=0.000000D+00 E=-1.198461D-02 Symmetry=e - MO Center= -3.4D-02, -3.2D-01, 8.4D-02, r^2= 5.5D+00 + Vector 16 Occ=0.000000D+00 E=-1.198327D-02 Symmetry=e + MO Center= 2.5D-01, 2.1D-01, 8.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.723930 4 H s 12 1.296090 1 N py - 35 -1.138273 3 H s 50 -0.699723 4 H pz - 11 -0.617794 1 N px 26 -0.585657 2 H s - 40 -0.524024 3 H py 31 -0.478875 2 H py - 41 0.462012 3 H pz 30 0.459275 2 H px + 26 1.751353 2 H s 12 -1.062213 1 N py + 11 -0.966141 1 N px 44 -0.947515 4 H s + 35 -0.803838 3 H s 32 -0.710799 2 H pz + 40 0.599234 3 H py 48 0.566192 4 H px + 50 0.384556 4 H pz 41 0.326244 3 H pz - Vector 17 Occ=0.000000D+00 E=-9.731311D-03 Symmetry=a1 - MO Center= -5.0D-15, 4.1D-14, -6.8D-02, r^2= 6.4D+00 + Vector 17 Occ=0.000000D+00 E=-9.730142D-03 Symmetry=a1 + MO Center= -3.9D-13, -3.4D-13, -6.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.515604 1 N s 25 -1.258917 2 H s - 34 -1.258917 3 H s 43 -1.258917 4 H s - 26 -0.549656 2 H s 35 -0.549656 3 H s - 44 -0.549656 4 H s 32 -0.402827 2 H pz + 4 4.515521 1 N s 25 -1.258901 2 H s + 34 -1.258901 3 H s 43 -1.258901 4 H s + 26 -0.549636 2 H s 35 -0.549636 3 H s + 44 -0.549636 4 H s 32 -0.402827 2 H pz 41 -0.402827 3 H pz 50 -0.402827 4 H pz - Vector 18 Occ=0.000000D+00 E= 1.236416D-01 Symmetry=a1 - MO Center= -7.5D-15, -7.8D-16, 6.1D-02, r^2= 8.2D+00 + Vector 18 Occ=0.000000D+00 E= 1.236436D-01 Symmetry=a1 + MO Center= -6.8D-12, 6.8D-12, 6.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 6.272087 1 N s 13 -2.167763 1 N pz - 25 -2.061340 2 H s 34 -2.061340 3 H s - 43 -2.061340 4 H s 10 -0.921427 1 N pz - 32 0.665676 2 H pz 41 0.665676 3 H pz - 50 0.665676 4 H pz 26 -0.634706 2 H s + 4 6.272179 1 N s 13 -2.167763 1 N pz + 25 -2.061377 2 H s 34 -2.061377 3 H s + 43 -2.061377 4 H s 10 -0.921440 1 N pz + 32 0.665669 2 H pz 41 0.665669 3 H pz + 50 0.665669 4 H pz 26 -0.634715 2 H s - Vector 19 Occ=0.000000D+00 E= 1.873598D-01 Symmetry=a2 - MO Center= -5.0D-14, -4.6D-14, -2.9D-01, r^2= 4.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.873601D-01 Symmetry=a2 + MO Center= -1.1D-10, -2.7D-10, -2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -1.455189 3 H py 48 1.455189 4 H px - 30 -1.065273 2 H px 31 1.065273 2 H py - 39 -0.389917 3 H px 49 0.389917 4 H py + 40 1.455190 3 H py 48 -1.455190 4 H px + 30 1.065273 2 H px 31 -1.065273 2 H py + 39 0.389917 3 H px 49 -0.389917 4 H py - Vector 20 Occ=0.000000D+00 E= 1.975995D-01 Symmetry=e - MO Center= 9.5D-03, -5.3D-02, 1.1D-01, r^2= 7.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.976006D-01 Symmetry=e + MO Center= -5.2D-02, -1.4D-02, 1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 3.185858 1 N px 26 -2.335644 2 H s - 35 2.224473 3 H s 25 -1.378932 2 H s - 34 1.313298 3 H s 32 -1.078750 2 H pz - 48 -1.082522 4 H px 41 1.027404 3 H pz - 12 0.999482 1 N py 30 -0.812437 2 H px + 12 2.889877 1 N py 26 -2.546037 2 H s + 44 1.861379 4 H s 11 1.672469 1 N px + 25 -1.503068 2 H s 32 -1.175933 2 H pz + 43 1.098876 4 H s 40 -1.006253 3 H py + 50 0.859711 4 H pz 9 0.711181 1 N py - Vector 21 Occ=0.000000D+00 E= 1.975995D-01 Symmetry=e - MO Center= -9.5D-03, 5.3D-02, 1.1D-01, r^2= 7.6D+00 + Vector 21 Occ=0.000000D+00 E= 1.976006D-01 Symmetry=e + MO Center= 5.2D-02, 1.4D-02, 1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.185858 1 N py 44 2.632785 4 H s - 43 1.554359 4 H s 35 -1.412670 3 H s - 26 -1.220115 2 H s 50 1.215989 4 H pz - 40 -1.019128 3 H py 11 -0.999482 1 N px - 31 -0.939223 2 H py 34 -0.834020 3 H s + 11 2.889877 1 N px 35 2.544623 3 H s + 44 -1.865243 4 H s 12 -1.672469 1 N py + 34 1.502233 3 H s 41 1.175280 3 H pz + 43 -1.101157 4 H s 30 -0.900559 2 H px + 48 -0.900179 4 H px 50 -0.861496 4 H pz - Vector 22 Occ=0.000000D+00 E= 2.455011D-01 Symmetry=a1 - MO Center= -2.8D-14, -8.2D-15, -4.1D-01, r^2= 6.6D+00 + Vector 22 Occ=0.000000D+00 E= 2.455019D-01 Symmetry=a1 + MO Center= -1.4D-13, -5.9D-14, -4.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.272470 1 N s 4 4.069788 1 N s - 25 -1.833958 2 H s 34 -1.833958 3 H s - 43 -1.833958 4 H s 39 -1.231271 3 H px - 49 -1.231271 4 H py 30 0.901353 2 H px - 31 0.901353 2 H py 32 -0.732411 2 H pz + 3 4.272481 1 N s 4 4.069777 1 N s + 25 -1.833961 2 H s 34 -1.833961 3 H s + 43 -1.833961 4 H s 39 -1.231269 3 H px + 49 -1.231269 4 H py 30 0.901352 2 H px + 31 0.901352 2 H py 32 -0.732420 2 H pz - Vector 23 Occ=0.000000D+00 E= 2.492511D-01 Symmetry=e - MO Center= 1.1D-01, -5.0D-01, -4.0D-01, r^2= 4.5D+00 + Vector 23 Occ=0.000000D+00 E= 2.492536D-01 Symmetry=e + MO Center= -4.7D-01, 2.0D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 1.328094 4 H py 44 0.812221 4 H s - 50 0.778185 4 H pz 39 -0.739648 3 H px - 30 0.614054 2 H px 43 0.609123 4 H s - 23 -0.528652 1 N d 2 9 0.521816 1 N py - 20 0.427515 1 N d -1 35 -0.420844 3 H s + 39 1.319627 3 H px 35 0.810386 3 H s + 41 0.776435 3 H pz 31 0.681702 2 H py + 49 -0.636147 4 H py 34 0.607891 3 H s + 8 0.533469 1 N px 23 0.500000 1 N d 2 + 26 -0.454548 2 H s 22 -0.437042 1 N d 1 - Vector 24 Occ=0.000000D+00 E= 2.492511D-01 Symmetry=e - MO Center= -1.1D-01, 5.0D-01, -4.0D-01, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.492536D-01 Symmetry=e + MO Center= 4.7D-01, -2.0D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.103565 3 H px 31 0.931618 2 H py - 30 0.771063 2 H px 26 -0.711910 2 H s - 35 0.694897 3 H s 32 -0.682078 2 H pz - 41 0.665779 3 H pz 25 -0.533896 2 H s - 19 -0.528652 1 N d -2 8 0.521816 1 N px + 49 1.166375 4 H py 30 0.898469 2 H px + 44 0.730310 4 H s 31 0.712019 2 H py + 50 0.699713 4 H pz 26 -0.673320 2 H s + 32 -0.645111 2 H pz 43 0.547824 4 H s + 9 0.533469 1 N py 25 -0.505074 2 H s - Vector 25 Occ=0.000000D+00 E= 2.975426D-01 Symmetry=e - MO Center= -6.8D-02, -1.8D-01, -2.3D-01, r^2= 5.6D+00 + Vector 25 Occ=0.000000D+00 E= 2.975437D-01 Symmetry=e + MO Center= 2.7D-02, -1.9D-01, -2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.650880 4 H s 34 -7.500498 3 H s - 49 4.208019 4 H py 39 -3.135256 3 H px - 25 -2.150381 2 H s 9 1.773415 1 N py - 40 1.674745 3 H py 31 1.530341 2 H py - 48 -1.505927 4 H px 44 1.320166 4 H s + 43 10.113905 4 H s 34 -5.598426 3 H s + 25 -4.515479 2 H s 49 4.489867 4 H py + 31 2.232707 2 H py 39 -2.237240 3 H px + 9 1.999169 1 N py 40 1.634143 3 H py + 44 1.383502 4 H s 12 1.342813 1 N py - Vector 26 Occ=0.000000D+00 E= 2.975426D-01 Symmetry=e - MO Center= 6.8D-02, 1.8D-01, -2.3D-01, r^2= 5.6D+00 + Vector 26 Occ=0.000000D+00 E= 2.975437D-01 Symmetry=e + MO Center= -2.7D-02, 1.9D-01, -2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 9.902353 2 H s 34 -6.813461 3 H s - 30 -3.411729 2 H px 39 -3.267325 3 H px - 43 -3.088892 4 H s 31 -3.051885 2 H py - 8 -1.773415 1 N px 49 -1.672670 4 H py - 26 1.354566 2 H s 11 -1.191167 1 N px + 25 9.071518 2 H s 34 -8.446278 3 H s + 39 -3.937001 3 H px 30 -3.338438 2 H px + 31 -2.582821 2 H py 8 -1.999169 1 N px + 11 -1.342813 1 N px 26 1.240911 2 H s + 35 -1.155384 3 H s 48 -1.081278 4 H px - Vector 27 Occ=0.000000D+00 E= 3.944499D-01 Symmetry=a1 - MO Center= -5.5D-15, 4.8D-15, 3.6D-01, r^2= 4.1D+00 + Vector 27 Occ=0.000000D+00 E= 3.944536D-01 Symmetry=a1 + MO Center= 7.6D-12, -7.6D-12, 3.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.508044 1 N s 25 -1.942134 2 H s - 34 -1.942134 3 H s 43 -1.942134 4 H s - 21 -1.343331 1 N d 0 3 1.105195 1 N s - 32 -0.687216 2 H pz 41 -0.687216 3 H pz - 50 -0.687216 4 H pz 26 -0.343385 2 H s + 4 4.507971 1 N s 25 -1.942112 2 H s + 34 -1.942112 3 H s 43 -1.942112 4 H s + 21 -1.343335 1 N d 0 3 1.105186 1 N s + 32 -0.687224 2 H pz 41 -0.687224 3 H pz + 50 -0.687224 4 H pz 26 -0.343378 2 H s - Vector 28 Occ=0.000000D+00 E= 4.534063D-01 Symmetry=e - MO Center= 7.5D-04, -6.8D-03, 4.1D-02, r^2= 3.5D+00 + Vector 28 Occ=0.000000D+00 E= 4.534090D-01 Symmetry=e + MO Center= 2.6D-03, -6.3D-03, 4.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 2.809098 4 H s 34 -1.590847 3 H s - 40 1.280361 3 H py 31 1.250241 2 H py - 25 -1.218251 2 H s 49 1.126202 4 H py - 23 1.095114 1 N d 2 20 1.089583 1 N d -1 - 50 1.075035 4 H pz 41 -0.608813 3 H pz + 43 2.811065 4 H s 25 -1.566484 2 H s + 40 1.338414 3 H py 31 1.285786 2 H py + 34 -1.244581 3 H s 49 1.178084 4 H py + 20 1.132963 1 N d -1 50 1.075821 4 H pz + 23 1.009459 1 N d 2 19 0.675329 1 N d -2 - Vector 29 Occ=0.000000D+00 E= 4.534063D-01 Symmetry=e - MO Center= -7.5D-04, 6.8D-03, 4.1D-02, r^2= 3.5D+00 + Vector 29 Occ=0.000000D+00 E= 4.534090D-01 Symmetry=e + MO Center= -2.6D-03, 6.3D-03, 4.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.540309 2 H s 34 -2.325191 3 H s - 48 -1.311667 4 H px 30 -1.187628 2 H px - 39 -1.157509 3 H px 19 -1.095114 1 N d -2 - 22 1.089583 1 N d 1 32 0.972170 2 H pz - 41 -0.889845 3 H pz 11 0.552407 1 N px + 34 -2.527379 3 H s 25 2.341529 2 H s + 48 -1.356771 4 H px 30 -1.249070 2 H px + 39 -1.196442 3 H px 22 1.132963 1 N d 1 + 19 -1.009459 1 N d -2 41 -0.967251 3 H pz + 32 0.896125 2 H pz 23 0.675329 1 N d 2 - Vector 30 Occ=0.000000D+00 E= 5.900080D-01 Symmetry=a1 - MO Center= -1.1D-14, 1.6D-13, -2.0D-01, r^2= 3.2D+00 + Vector 30 Occ=0.000000D+00 E= 5.900128D-01 Symmetry=a1 + MO Center= 1.8D-10, -1.8D-10, -2.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.903206 1 N s 25 -2.243063 2 H s - 34 -2.243063 3 H s 43 -2.243063 4 H s - 3 1.958381 1 N s 13 -1.042395 1 N pz - 24 0.814265 2 H s 33 0.814265 3 H s - 42 0.814265 4 H s 21 0.544463 1 N d 0 + 4 3.903193 1 N s 25 -2.243055 2 H s + 34 -2.243055 3 H s 43 -2.243055 4 H s + 3 1.958376 1 N s 13 -1.042397 1 N pz + 24 0.814266 2 H s 33 0.814266 3 H s + 42 0.814266 4 H s 21 0.544471 1 N d 0 + Vector 31 Occ=0.000000D+00 E= 6.519070D-01 Symmetry=e + MO Center= 2.7D-02, -1.3D-02, 1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 5.036427 3 H s 25 -2.928209 2 H s + 8 2.439643 1 N px 43 -2.108217 4 H s + 39 1.743768 3 H px 41 0.948074 3 H pz + 31 0.876209 2 H py 11 0.797823 1 N px + 49 -0.785974 4 H py 5 -0.616931 1 N px - alpha - beta orbital overlaps - ----------------------------- + Vector 32 Occ=0.000000D+00 E= 6.519070D-01 Symmetry=e + MO Center= -2.7D-02, 1.3D-02, 1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 4.598385 4 H s 25 -4.124962 2 H s + 9 2.439643 1 N py 49 1.572522 4 H py + 30 1.142297 2 H px 31 0.955352 2 H py + 50 0.865616 4 H pz 12 0.797823 1 N py + 32 -0.776497 2 H pz 6 -0.616931 1 N py + Vector 33 Occ=0.000000D+00 E= 7.798655D-01 Symmetry=a1 + MO Center= -9.7D-11, 9.7D-11, 5.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.849093 1 N s 10 -2.577044 1 N pz + 25 -1.534124 2 H s 34 -1.534124 3 H s + 43 -1.534124 4 H s 13 -1.018694 1 N pz + 7 0.982264 1 N pz 3 0.713612 1 N s + 32 0.693723 2 H pz 41 0.693723 3 H pz - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 11 9 - overlap 1.000 0.997 0.999 0.999 0.990 0.999 0.995 0.995 0.993 0.834 + Vector 34 Occ=0.000000D+00 E= 1.223764D+00 Symmetry=e + MO Center= 4.6D-02, 4.0D-02, 1.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.602890 3 H s 43 -4.433955 4 H s + 8 2.412771 1 N px 9 -2.261426 1 N py + 11 1.288970 1 N px 23 -1.264918 1 N d 2 + 12 -1.208117 1 N py 39 1.098313 3 H px + 49 -1.061361 4 H py 35 1.022751 3 H s + Vector 35 Occ=0.000000D+00 E= 1.223764D+00 Symmetry=e + MO Center= -4.6D-02, -4.0D-02, 1.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 5.217425 2 H s 43 -2.755014 4 H s + 34 -2.462411 3 H s 9 -2.412771 1 N py + 8 -2.261426 1 N px 12 -1.288970 1 N py + 19 -1.264918 1 N d -2 11 -1.208117 1 N px + 26 1.159300 2 H s 24 1.143289 2 H s - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 17 16 15 18 19 21 - overlap 0.834 0.999 0.987 0.987 0.998 0.991 0.991 0.995 1.000 0.909 + Vector 36 Occ=0.000000D+00 E= 1.346005D+00 Symmetry=a2 + MO Center= -2.5D-09, -2.9D-09, -2.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 -0.669371 3 H py 48 0.669371 4 H px + 37 0.659139 3 H py 45 -0.659139 4 H px + 30 -0.490013 2 H px 31 0.490013 2 H py + 27 0.482524 2 H px 28 -0.482524 2 H py + 39 -0.179357 3 H px 49 0.179357 4 H py + Vector 37 Occ=0.000000D+00 E= 1.465092D+00 Symmetry=e + MO Center= 4.7D-02, -2.6D-01, -1.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 4.534923 4 H s 34 -2.439766 3 H s + 25 -2.095157 2 H s 49 1.819467 4 H py + 9 1.611543 1 N py 23 1.394630 1 N d 2 + 31 1.219314 2 H py 40 1.043332 3 H py + 47 0.885014 4 H pz 39 -0.775843 3 H px - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 24 23 25 26 27 28 29 30 - overlap 0.909 0.999 0.904 0.904 0.993 0.993 0.998 0.960 0.960 0.995 + Vector 38 Occ=0.000000D+00 E= 1.465092D+00 Symmetry=e + MO Center= -4.7D-02, 2.6D-01, -1.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.026839 2 H s 34 -3.827878 3 H s + 39 -1.678077 3 H px 8 -1.611543 1 N px + 30 -1.502094 2 H px 19 -1.394630 1 N d -2 + 48 -0.901942 4 H px 31 -0.877446 2 H py + 29 0.785859 2 H pz 38 -0.747031 3 H pz + Vector 39 Occ=0.000000D+00 E= 1.509885D+00 Symmetry=a1 + MO Center= 5.8D-11, -5.8D-11, -2.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.777253 1 N s 4 2.316969 1 N s + 25 -1.510177 2 H s 34 -1.510177 3 H s + 43 -1.510177 4 H s 21 -1.190299 1 N d 0 + 2 -0.918678 1 N s 29 -0.672858 2 H pz + 38 -0.672858 3 H pz 47 -0.672858 4 H pz - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 39 40 - overlap 0.883 0.883 0.993 0.837 0.837 1.000 0.998 0.998 0.999 0.994 + Vector 40 Occ=0.000000D+00 E= 1.679009D+00 Symmetry=e + MO Center= -1.7D-01, -1.4D-01, -1.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.647856 3 H px 46 -0.629085 4 H py + 22 0.612656 1 N d 1 34 0.600900 3 H s + 43 -0.571002 4 H s 20 0.560803 1 N d -1 + 8 0.555619 1 N px 9 -0.508593 1 N py + 5 0.422692 1 N px 33 0.405462 3 H s + Vector 41 Occ=0.000000D+00 E= 1.679009D+00 Symmetry=e + MO Center= 1.7D-01, 1.4D-01, -1.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.676598 2 H s 20 0.612656 1 N d -1 + 22 -0.560803 1 N d 1 9 -0.555619 1 N py + 37 0.529964 3 H py 45 0.521171 4 H px + 8 -0.508593 1 N px 27 -0.498852 2 H px + 28 -0.466186 2 H py 24 0.456539 2 H s - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 42 43 45 46 47 48 49 50 - overlap 0.994 0.997 0.991 0.991 0.994 0.731 0.731 0.996 0.997 0.997 + Vector 42 Occ=0.000000D+00 E= 1.733418D+00 Symmetry=e + MO Center= -2.2D-02, 7.5D-02, -1.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -3.910650 3 H s 25 3.868116 2 H s + 8 -3.193096 1 N px 39 -1.606394 3 H px + 22 -1.172695 1 N d 1 30 -1.177824 2 H px + 31 -1.138410 2 H py 33 -0.898970 3 H s + 24 0.889192 2 H s 9 -0.823257 1 N py + Vector 43 Occ=0.000000D+00 E= 1.733418D+00 Symmetry=e + MO Center= 2.2D-02, -7.5D-02, -1.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 4.491073 4 H s 9 3.193096 1 N py + 25 -2.282372 2 H s 34 -2.208700 3 H s + 49 1.836934 4 H py 20 -1.172695 1 N d -1 + 42 1.032396 4 H s 39 -0.890975 3 H px + 8 -0.823257 1 N px 31 0.716743 2 H py - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7525 (Exact = 0.7500) + Vector 44 Occ=0.000000D+00 E= 1.751072D+00 Symmetry=a1 + MO Center= 7.1D-12, -7.0D-12, -1.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 7.390724 1 N s 4 3.034615 1 N s + 2 -2.443758 1 N s 25 -2.165141 2 H s + 34 -2.165141 3 H s 43 -2.165141 4 H s + 10 -1.477601 1 N pz 1 -1.204026 1 N s + 39 -0.938047 3 H px 49 -0.938047 4 H py + Vector 45 Occ=0.000000D+00 E= 2.008792D+00 Symmetry=a1 + MO Center= 2.0D-11, -2.0D-11, -6.2D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.541730 1 N s 4 2.637805 1 N s + 25 -1.565717 2 H s 34 -1.565717 3 H s + 43 -1.565717 4 H s 10 -1.118914 1 N pz + 16 0.844438 1 N d 0 36 -0.615837 3 H px + 46 -0.615837 4 H py 24 -0.533377 2 H s - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09444597 + Vector 46 Occ=0.000000D+00 E= 2.189401D+00 Symmetry=e + MO Center= -6.6D-02, 9.4D-03, -5.4D-04, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.286777 2 H s 43 -1.200769 4 H s + 9 -0.918647 1 N py 14 0.845194 1 N d -2 + 15 0.715340 1 N d -1 37 0.652065 3 H py + 49 -0.424975 4 H py 18 0.422741 1 N d 2 + 31 -0.408179 2 H py 19 -0.382380 1 N d -2 - moments of inertia (a.u.) - ------------------ - 6.270836513213 0.000000000000 0.000000000000 - 0.000000000000 6.270836513213 0.000000000000 - 0.000000000000 0.000000000000 9.581929636545 + Vector 47 Occ=0.000000D+00 E= 2.189401D+00 Symmetry=e + MO Center= 6.6D-02, -9.4D-03, -5.4D-04, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.436185 3 H s 8 0.918647 1 N px + 18 0.845194 1 N d 2 43 -0.792578 4 H s + 17 0.715340 1 N d 1 25 -0.643608 2 H s + 45 -0.543293 4 H px 39 0.440253 3 H px + 28 0.431401 2 H py 14 -0.422741 1 N d -2 - Multipole analysis of the density - --------------------------------- + Vector 48 Occ=0.000000D+00 E= 2.376040D+00 Symmetry=a1 + MO Center= -3.7D-12, 3.5D-12, -1.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.232197 1 N s 4 2.590848 1 N s + 25 -1.754269 2 H s 34 -1.754269 3 H s + 43 -1.754269 4 H s 10 -1.665094 1 N pz + 24 -1.085112 2 H s 33 -1.085112 3 H s + 42 -1.085112 4 H s 16 -0.949448 1 N d 0 - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -4.000000 10.000000 + Vector 49 Occ=0.000000D+00 E= 2.764744D+00 Symmetry=e + MO Center= -6.7D-04, 9.3D-02, 2.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -3.511309 2 H s 8 3.223394 1 N px + 34 3.028181 3 H s 24 -1.884551 2 H s + 33 1.625252 3 H s 9 1.321486 1 N py + 14 1.006418 1 N d -2 17 0.974224 1 N d 1 + 39 0.859261 3 H px 36 0.816989 3 H px - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.460282 -0.513044 0.052762 0.000000 - - 2 2 0 0 -2.732206 -3.943891 -3.542082 4.753767 - 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 -2.732206 -3.943891 -3.542082 4.753767 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -3.869796 -3.360077 -1.759518 1.249799 - - - Parallel integral file used 6 records with 0 large values + Vector 50 Occ=0.000000D+00 E= 2.764744D+00 Symmetry=e + MO Center= 6.7D-04, -9.3D-02, 2.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 3.775576 4 H s 9 3.223394 1 N py + 34 -2.306189 3 H s 42 2.026385 4 H s + 25 -1.469387 2 H s 8 -1.321486 1 N px + 33 -1.237752 3 H s 49 1.108858 4 H py + 46 1.063281 4 H py 18 1.006418 1 N d 2 ---------------------- @@ -3004,10 +4083,10 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ Total Spin Density (Fermi Contact Term) ------------------ -------------------- Atom x y z Density (a.u.) Aiso(MHz) Aiso(Gauss) - 1 14-N 0.00000 0.00000 0.23144 0.572570 184.999899 66.012453 - 2 1-H 1.25880 1.25880 -0.54002 -0.001842 -8.234558 -2.938290 - 3 1-H -1.71956 0.46075 -0.54002 -0.001842 -8.234558 -2.938290 - 4 1-H 0.46075 -1.71956 -0.54002 -0.001842 -8.234558 -2.938290 + 1 14-N -0.00000 -0.00000 0.23144 0.572328 184.921759 65.984571 + 2 1-H 1.25880 1.25880 -0.54002 -0.001808 -8.083419 -2.884360 + 3 1-H -1.71956 0.46075 -0.54002 -0.001808 -8.083419 -2.884360 + 4 1-H 0.46075 -1.71956 -0.54002 -0.001808 -8.083419 -2.884360 ------------------------------------------- @@ -3017,22 +4096,22 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ ------------------------------------------------------------ Atom x y z ------------------------------------------------------------ - 1 14-N 0.00000 0.00000 0.23144 + 1 14-N -0.00000 -0.00000 0.23144 Spin-Dipolar term (a.u.) xx yy zz xy xz yz ------------------------------------------------------------------------------------------ - -1.010358 -1.010358 2.020716 0.000000 0.000000 0.000000 + -1.010464 -1.010464 2.020928 0.000000 -0.000000 0.000000 Principal Comp. of -hf- tensor (au) Anisotropic -hfcc- (MHz) Anisotropic -hfcc- (Gauss) -------------------------------------------------------------------------------------------------------------------------- - -1.010358 -1.010358 2.020716 -38.967230 -38.967230 77.934459 -13.904453 -13.904453 27.808906 + -1.010464 -1.010464 2.020928 -38.971318 -38.971318 77.942636 -13.905912 -13.905912 27.811824 Orientation of the principal axis of Hyperfine Tensor w.r.t absolute (molecular) frame -------------------------------------------------------------------------------------------------------------------------- - 0.855239 0.518234 0.000000 - -0.518234 0.855239 0.000000 - 0.000000 0.000000 1.000000 + 0.924107 -0.382134 -0.000000 + 0.382134 0.924107 0.000000 + 0.000000 -0.000000 1.000000 ------------------------------------------------------------ @@ -3043,17 +4122,17 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ Spin-Dipolar term (a.u.) xx yy zz xy xz yz ------------------------------------------------------------------------------------------ - 0.007533 0.007533 -0.015066 0.097973 -0.034005 -0.034005 + 0.007532 0.007532 -0.015063 0.097954 -0.033983 -0.033983 Principal Comp. of -hf- tensor (au) Anisotropic -hfcc- (MHz) Anisotropic -hfcc- (Gauss) -------------------------------------------------------------------------------------------------------------------------- - -0.090440 0.122337 -0.031897 -48.254562 65.273384 -17.018822 -17.218399 23.291127 -6.072729 + -0.090423 0.122300 -0.031878 -48.245204 65.253642 -17.008438 -17.215059 23.284083 -6.069023 Orientation of the principal axis of Hyperfine Tensor w.r.t absolute (molecular) frame -------------------------------------------------------------------------------------------------------------------------- - 0.707107 0.667409 0.233591 - -0.707107 0.667409 0.233591 - 0.000000 -0.330348 0.943859 + 0.707107 0.667436 0.233514 + -0.707107 0.667436 0.233514 + -0.000000 -0.330239 0.943897 ------------------------------------------------------------ @@ -3064,17 +4143,17 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ Spin-Dipolar term (a.u.) xx yy zz xy xz yz ------------------------------------------------------------------------------------------ - 0.092380 -0.077314 -0.015066 -0.048986 0.046452 -0.012447 + 0.092363 -0.077299 -0.015063 -0.048977 0.046422 -0.012439 Principal Comp. of -hf- tensor (au) Anisotropic -hfcc- (MHz) Anisotropic -hfcc- (Gauss) -------------------------------------------------------------------------------------------------------------------------- - 0.122337 -0.090440 -0.031897 65.273384 -48.254562 -17.018822 23.291127 -17.218399 -6.072729 + 0.122300 -0.090423 -0.031878 65.253642 -48.245204 -17.008438 23.284083 -17.215059 -6.069023 Orientation of the principal axis of Hyperfine Tensor w.r.t absolute (molecular) frame -------------------------------------------------------------------------------------------------------------------------- - 0.911698 0.258819 -0.319092 - -0.244289 0.965926 0.085500 - 0.330348 0.000000 0.943859 + 0.911735 0.258819 -0.318987 + -0.244299 0.965926 0.085472 + 0.330239 0.000000 0.943897 ------------------------------------------------------------ @@ -3085,21 +4164,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ Spin-Dipolar term (a.u.) xx yy zz xy xz yz ------------------------------------------------------------------------------------------ - -0.077314 0.092380 -0.015066 -0.048986 -0.012447 0.046452 + -0.077299 0.092363 -0.015063 -0.048977 -0.012439 0.046422 Principal Comp. of -hf- tensor (au) Anisotropic -hfcc- (MHz) Anisotropic -hfcc- (Gauss) -------------------------------------------------------------------------------------------------------------------------- - -0.090440 0.122337 -0.031897 -48.254562 65.273384 -17.018822 -17.218399 23.291127 -6.072729 + -0.090423 0.122300 -0.031878 -48.245204 65.253642 -17.008438 -17.215060 23.284083 -6.069023 Orientation of the principal axis of Hyperfine Tensor w.r.t absolute (molecular) frame -------------------------------------------------------------------------------------------------------------------------- - 0.965926 -0.244289 0.085500 - 0.258819 0.911698 -0.319092 - 0.000000 0.330348 0.943859 + 0.965926 -0.244299 0.085472 + 0.258819 0.911735 -0.318987 + 0.000000 0.330239 0.943897 - Task times cpu: 35.8s wall: 35.8s + Task times cpu: 9.9s wall: 13.2s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -3110,31 +4195,31 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ ------------------------------ create destroy get put acc scatter gather read&inc -calls: 5371 5371 2.98e+06 2.96e+05 1.89e+06 5912 0 2789 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 -bytes total: 6.63e+09 3.13e+08 5.62e+09 6.23e+07 0.00e+00 2.23e+04 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 22948000 bytes +calls: 6382 6382 1.38e+06 1.54e+05 9.10e+05 5590 0 3693 +number of processes/call -2.97e+12 3.97e+13 -3.99e+12 0.00e+00 0.00e+00 +bytes total: 2.25e+09 1.68e+08 2.29e+09 0.00e+00 0.00e+00 2.95e+04 +bytes remote: 6.83e+08 2.76e+07 1.37e+09 -8.96e+02 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 12635200 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 20, address 0xec6b398: + type of elements: double precision + number of elements: 6291456 + address of client space: 0xec6b400 + index for client space: 8213407 + total number of bytes: 50331760 +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 26 53 - current total bytes 0 0 - maximum total bytes 19484184 26772248 - maximum total K-bytes 19485 26773 - maximum total M-bytes 20 27 - - - NWChem Input Module - ------------------- - - - + current number of blocks 1 0 + maximum number of blocks 28 60 + current total bytes 50331760 0 + maximum total bytes 53105912 27092968 + maximum total K-bytes 53106 27093 + maximum total M-bytes 54 28 CITATION @@ -3150,20 +4235,25 @@ MA usage statistics: 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. + 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. - Total times cpu: 3304.3s wall: 3307.9s + Total times cpu: 188.7s wall: 260.5s diff --git a/QA/tests/udft_aoresp/udft_aoresp.out b/QA/tests/udft_aoresp/udft_aoresp.out index a204f1725d..69bc801c07 100644 --- a/QA/tests/udft_aoresp/udft_aoresp.out +++ b/QA/tests/udft_aoresp/udft_aoresp.out @@ -1,4 +1,5 @@ - argument 1 = udft_aoresp.nw + argument 1 = /home/edo/park/nwchem.last/QA/tests/udft_aoresp/udft_aoresp.nw + NWChem w/ OpenMP: maximum threads = 4 @@ -59,7 +60,7 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 6.5 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -67,7 +68,7 @@ task dft property Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2014 + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -92,20 +93,21 @@ task dft property Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Tue Sep 2 16:20:14 2014 + hostname = lagrange + program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem + date = Mon Mar 18 16:51:31 2019 - compiled = Sat_Aug_30_06:49:11_2014 - source = /home/niri/nwchem/nwchem-6.5 - nwchem branch = 6.5 - nwchem revision = 26025 - ga revision = 10501 - input = udft_aoresp.nw + 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 prefix = udft_aoresp. data base = ./udft_aoresp.db status = startup - nproc = 4 + nproc = 2 time left = -1s @@ -206,9 +208,10 @@ task dft property - library name resolved from: environment - library file name is: - + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library Summary of "ao basis" -> "" (cartesian) @@ -350,9 +353,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 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 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -382,7 +385,7 @@ 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. @@ -394,11 +397,11 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 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 + Schwarz screening/accCoul: 1.00D-09 Superposition of Atomic Density Guess @@ -415,67 +418,67 @@ 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 + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 Grid_pts file = ./udft_aoresp.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 90595 + Max. records in memory = 80 Max. recs in file = 506625431 - Grid integrated density: 14.999996665566 + Grid integrated density: 14.999998893579 Requested integration accuracy: 0.10E-19 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.05 6045388 + Heap Space remaining (MW): 0.00 102 Stack Space remaining (MW): 52.43 52428284 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -113.8093026432 -1.40D+02 1.15D-02 2.01D-01 1.4 + d= 0,ls=0.0,diis 1 -113.8093036600 -1.40D+02 1.15D-02 2.01D-01 2.2 9.78D-03 1.94D-01 - Grid integrated density: 14.999997385219 + Grid integrated density: 14.999999079463 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 2 -113.5181680552 2.91D-01 8.40D-03 9.65D-01 2.5 + d= 0,ls=0.0,diis 2 -113.5181698566 2.91D-01 8.40D-03 9.65D-01 3.8 7.41D-03 9.44D-01 - Grid integrated density: 14.999996757302 + Grid integrated density: 14.999998941559 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 3 -113.8835116634 -3.65D-01 1.30D-03 1.33D-02 3.6 + d= 0,ls=0.0,diis 3 -113.8835125940 -3.65D-01 1.30D-03 1.33D-02 5.3 1.13D-03 1.40D-02 - Grid integrated density: 14.999996759343 + Grid integrated density: 14.999998924679 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 4 -113.8873469850 -3.84D-03 9.02D-04 1.24D-03 4.7 + d= 0,ls=0.0,diis 4 -113.8873479364 -3.84D-03 9.02D-04 1.24D-03 7.1 3.38D-04 9.20D-04 - Grid integrated density: 14.999999997405 + Grid integrated density: 14.999999997541 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 5 -113.8877968101 -4.50D-04 9.14D-05 2.52D-05 5.9 + d= 0,ls=0.0,diis 5 -113.8877968113 -4.49D-04 9.14D-05 2.52D-05 9.1 8.50D-05 3.48D-05 - Grid integrated density: 14.999999997408 + Grid integrated density: 14.999999997544 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 6 -113.8878127929 -1.60D-05 4.66D-05 1.44D-06 7.1 + d= 0,ls=0.0,diis 6 -113.8878127930 -1.60D-05 4.66D-05 1.44D-06 10.8 1.29D-05 7.78D-07 - Grid integrated density: 14.999999997408 + Grid integrated density: 14.999999997544 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 7 -113.8878135174 -7.24D-07 9.01D-06 4.04D-08 8.3 + 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: 14.999999997408 + Grid integrated density: 14.999999997544 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 8 -113.8878135586 -4.13D-08 2.46D-06 7.72D-09 9.5 + 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: 14.999999997408 + Grid integrated density: 14.999999997543 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 9 -113.8878135659 -7.26D-09 9.25D-07 6.92D-10 10.7 - 7.88D-07 2.98D-10 + 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 - Total DFT energy = -113.887813565894 - One electron energy = -206.862077494702 - Coulomb energy = 80.932497241392 - Exchange-Corr. energy = -14.288009721013 + Total DFT energy = -113.887813565957 + One electron energy = -206.862077500535 + Coulomb energy = 80.932497247382 + Exchange-Corr. energy = -14.288009721233 Nuclear repulsion energy = 26.329776408429 - Numeric. integr. density = 14.999999997408 + Numeric. integr. density = 14.999999997543 - Total iterative time = 10.6s + Total iterative time = 16.5s @@ -483,60 +486,68 @@ 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, -4.6D-13, r^2= 1.5D-02 + MO Center= 1.2D+00, -1.2D-06, 1.6D-13, 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, 2.9D-13, r^2= 2.8D-02 + MO Center= 1.7D-04, 9.1D-05, 4.3D-13, 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 Vector 3 Occ=1.000000D+00 E=-1.113392D+00 - MO Center= 8.5D-01, 7.9D-03, 1.4D-10, r^2= 4.5D-01 + MO Center= 8.5D-01, 7.9D-03, -1.2D-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 Vector 4 Occ=1.000000D+00 E=-6.199808D-01 - MO Center= 7.0D-02, 3.2D-01, 1.1D-10, r^2= 1.3D+00 + MO Center= 7.0D-02, 3.2D-01, -9.5D-11, 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 + 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 Vector 5 Occ=1.000000D+00 E=-5.055117D-01 - MO Center= 8.6D-01, 1.7D-01, -2.0D-10, r^2= 1.1D+00 + MO Center= 8.6D-01, 1.7D-01, 1.2D-10, 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 Vector 6 Occ=1.000000D+00 E=-4.427627D-01 - MO Center= 6.5D-01, -1.4D-01, 1.3D-09, r^2= 1.1D+00 + MO Center= 6.5D-01, -1.4D-01, -2.7D-09, 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 0.159491 1 C py + 8 0.159492 1 C py 30 -0.136894 2 O px + 3 0.136138 1 C px 22 -0.126704 2 O px Vector 7 Occ=1.000000D+00 E=-4.376453D-01 - MO Center= 8.2D-01, 2.8D-03, -1.2D-09, r^2= 8.9D-01 + MO Center= 8.2D-01, 2.8D-03, 2.6D-09, 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 Vector 8 Occ=1.000000D+00 E=-2.239645D-01 - MO Center= 1.5D-01, -1.0D-02, 7.0D-10, r^2= 1.6D+00 + MO Center= 1.5D-01, -1.0D-02, -5.5D-10, 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 @@ -545,59 +556,66 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 41 -0.214335 3 H s 23 0.201360 2 O py 6 0.192699 1 C s 4 -0.172062 1 C py - Vector 9 Occ=0.000000D+00 E=-5.382305D-02 - MO Center= 2.6D-01, 1.4D-02, -5.8D-10, r^2= 1.5D+00 + 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 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 Vector 10 Occ=0.000000D+00 E= 6.033434D-02 - MO Center= -8.4D-01, 1.2D+00, -1.7D-10, r^2= 2.7D+00 + MO Center= -8.4D-01, 1.2D+00, 3.3D-11, 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 + 6 -0.164661 1 C s 4 -0.141910 1 C py + 3 0.070786 1 C px 2 0.069873 1 C s Vector 11 Occ=0.000000D+00 E= 1.914452D-01 - MO Center= 2.1D-01, 1.3D-01, 4.3D-10, r^2= 2.9D+00 + MO Center= 2.1D-01, 1.3D-01, 1.3D-10, 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 + 41 0.179041 3 H s 7 0.106172 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, 3.8D-10, r^2= 2.2D+00 + MO Center= -4.8D-01, 4.4D-01, -3.2D-10, 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 Vector 13 Occ=0.000000D+00 E= 3.800603D-01 - MO Center= -1.0D-01, -7.1D-01, 1.0D-08, r^2= 2.1D+00 + MO Center= -1.0D-01, -7.1D-01, -3.4D-09, 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 + 4 -0.184551 1 C py 31 -0.147238 2 O py + 29 0.143809 2 O s 19 0.095388 1 C dzz Vector 14 Occ=0.000000D+00 E= 3.849387D-01 - MO Center= -4.3D-02, -1.3D-03, -9.8D-09, r^2= 2.4D+00 + MO Center= -4.3D-02, -1.3D-03, 3.3D-09, 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 + 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 Vector 15 Occ=0.000000D+00 E= 5.477421D-01 - MO Center= -5.0D-01, 7.3D-01, -1.1D-09, r^2= 2.6D+00 + MO Center= -5.0D-01, 7.3D-01, 2.2D-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 @@ -607,7 +625,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 29 -0.222745 2 O s 17 -0.207488 1 C dyy Vector 16 Occ=0.000000D+00 E= 6.101246D-01 - MO Center= 7.4D-01, -2.5D-02, -2.4D-10, r^2= 1.5D+00 + MO Center= 7.4D-01, -2.5D-02, -3.7D-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 @@ -617,79 +635,350 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 10 0.187384 1 C s 12 0.173052 1 C py Vector 17 Occ=0.000000D+00 E= 7.167241D-01 - MO Center= 1.4D+00, 2.4D-02, 1.4D-09, r^2= 1.5D+00 + MO Center= 1.4D+00, 2.4D-02, 6.2D-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 Vector 18 Occ=0.000000D+00 E= 8.078057D-01 - MO Center= 1.2D+00, 1.5D-02, -1.6D-09, r^2= 1.7D+00 + MO Center= 1.2D+00, 1.5D-02, -1.3D-09, 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 + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + 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 + 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 + + 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 + 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 + 36 -0.867097 2 O dyy 38 -0.854448 2 O dzz + 10 -0.774040 1 C s 11 -0.425367 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 + 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 + + 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 + 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 + 10 -0.385005 1 C s 41 0.186427 3 H s + 40 -0.135766 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 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.713918 2 O s 20 -2.321485 2 O s + 25 -1.089567 2 O s 33 0.609878 2 O dxx + 36 0.559148 2 O dyy 38 0.561725 2 O dzz + 29 -0.422278 2 O s 10 0.190953 1 C s + 26 -0.132075 2 O px 7 -0.127024 1 C px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.918335D+01 - MO Center= 1.2D+00, 3.2D-06, -4.7D-13, r^2= 1.5D-02 + MO Center= 1.2D+00, 3.2D-06, 1.9D-13, 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, -2.8D-13, r^2= 2.8D-02 + MO Center= 2.0D-04, 1.4D-04, 9.7D-13, 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, 1.0D-10, r^2= 4.5D-01 + MO Center= 8.4D-01, 1.5D-02, 3.8D-11, 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 Vector 4 Occ=1.000000D+00 E=-5.924058D-01 - MO Center= 1.5D-01, 3.2D-01, -2.0D-10, r^2= 1.3D+00 + MO Center= 1.5D-01, 3.2D-01, 1.9D-10, 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 + 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 Vector 5 Occ=1.000000D+00 E=-4.814973D-01 - MO Center= 8.2D-01, 1.8D-01, -9.2D-11, r^2= 1.2D+00 + MO Center= 8.2D-01, 1.8D-01, -3.5D-11, 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 + 3 -0.152106 1 C px 40 0.134211 3 H s + 8 0.131102 1 C py 39 0.099062 3 H s Vector 6 Occ=1.000000D+00 E=-4.294720D-01 - MO Center= 8.4D-01, 5.7D-03, -8.4D-10, r^2= 8.8D-01 + MO Center= 8.4D-01, 5.7D-03, 5.5D-10, 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 Vector 7 Occ=1.000000D+00 E=-3.898998D-01 - MO Center= 6.8D-01, -1.3D-01, 6.4D-10, r^2= 1.1D+00 + MO Center= 6.8D-01, -1.3D-01, -2.9D-10, 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 + 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 Vector 8 Occ=0.000000D+00 E=-8.272847D-02 - MO Center= 4.4D-02, -1.8D-02, -9.5D-10, r^2= 1.7D+00 + MO Center= 4.4D-02, -1.8D-02, 1.3D-09, 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 @@ -698,60 +987,67 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 8 -0.221134 1 C py 11 -0.197725 1 C px 23 0.179545 2 O py 6 0.170836 1 C s - Vector 9 Occ=0.000000D+00 E=-3.737563D-02 - MO Center= 2.4D-01, 2.2D-02, 1.5D-09, r^2= 1.5D+00 + Vector 9 Occ=0.000000D+00 E=-3.737564D-02 + MO Center= 2.4D-01, 2.2D-02, -1.5D-09, 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 Vector 10 Occ=0.000000D+00 E= 7.177003D-02 - MO Center= -8.4D-01, 1.2D+00, -1.7D-10, r^2= 2.9D+00 + MO Center= -8.4D-01, 1.2D+00, 3.8D-11, 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 + 6 -0.157578 1 C s 4 -0.141454 1 C py + 40 -0.132490 3 H s 27 0.070459 2 O py Vector 11 Occ=0.000000D+00 E= 1.981343D-01 - MO Center= 2.1D-01, 1.3D-01, 5.6D-10, r^2= 2.9D+00 + MO Center= 2.1D-01, 1.3D-01, 1.7D-11, 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 + 41 0.176822 3 H s 7 0.094069 1 C px + 12 0.085814 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, -1.0D-10, r^2= 2.4D+00 + MO Center= -3.6D-01, 3.6D-01, -1.6D-10, 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 + 27 0.157812 2 O py 39 0.128509 3 H s Vector 13 Occ=0.000000D+00 E= 3.931218D-01 - MO Center= -3.4D-02, -2.0D-03, -2.6D-09, r^2= 2.4D+00 + MO Center= -3.4D-02, -2.0D-03, 4.4D-09, 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 + 5 -0.246353 1 C pz 16 -0.065894 1 C dxz + 32 -0.054847 2 O pz 35 0.039754 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, 2.9D-09, r^2= 1.9D+00 + MO Center= -1.5D-01, -6.3D-01, -4.1D-09, 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 Vector 15 Occ=0.000000D+00 E= 5.582953D-01 - MO Center= -5.2D-01, 7.4D-01, -6.6D-10, r^2= 2.5D+00 + MO Center= -5.2D-01, 7.4D-01, -1.5D-10, 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 @@ -761,30 +1057,292 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 17 -0.217758 1 C dyy 14 -0.210338 1 C dxx Vector 16 Occ=0.000000D+00 E= 6.224010D-01 - MO Center= 8.0D-01, -1.2D-02, -1.7D-10, r^2= 1.6D+00 + MO Center= 8.0D-01, -1.2D-02, -2.6D-11, 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 0.335943 1 C s + 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 Vector 17 Occ=0.000000D+00 E= 7.263594D-01 - MO Center= 1.4D+00, 1.4D-02, 1.4D-09, r^2= 1.5D+00 + MO Center= 1.4D+00, 1.4D-02, 4.6D-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 Vector 18 Occ=0.000000D+00 E= 8.118387D-01 - MO Center= 1.2D+00, 1.4D-02, -1.8D-09, r^2= 1.7D+00 + MO Center= 1.2D+00, 1.4D-02, -9.8D-10, 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + 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 + 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 + + 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 + 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 + + 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 + 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 + + 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 + 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 + 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 + + 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 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.713998 2 O s 20 -2.321433 2 O s + 25 -1.089816 2 O s 33 0.609993 2 O dxx + 36 0.559155 2 O dyy 38 0.561812 2 O dzz + 29 -0.422158 2 O s 10 0.190897 1 C s + 26 -0.132108 2 O px 7 -0.127092 1 C px alpha - beta orbital overlaps @@ -836,17 +1394,17 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -8.000000 -7.000000 15.000000 + 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 0 0 1 0.000000 0.000000 0.000000 0.000000 + 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 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 0.000000 0.000000 2 0 2 0 -8.312196 -6.804714 -4.688940 3.181459 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -8.045796 -4.339877 -3.705918 0.000000 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** @@ -877,7 +1435,7 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 J. Phys. Chem. A 118 (2014) 517-525 - *** NOTE: enabled ORBETA because of GIAO keyword *** + *** WARNING: GIAO disables VELOCITY Computing some B-field data ... ------------------------------------------------------ @@ -887,11 +1445,16 @@ 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: 14.999999997408 + 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 Requested integration accuracy: 0.10E-19 dft_CPHF_read:Read aoresponse g_rhs data from ./udft_aoresp.aoresp_giao_b1 + dft_CPHF_read: failed to open./udft_aoresp.aoresp_giao_b1 COMPUTE cphf giao_b1 data ... NWChem CPHF Module ------------------ @@ -910,10 +1473,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 60 max subspace = 30 - Grid integrated density: 14.999999997408 + Grid integrated density: 14.999999997543 Requested integration accuracy: 0.10E-19 - SCF residual: 1.389921085197140E-005 - cphf_solve3: Using guess from file ... + SCF residual: 1.3900725495690871E-005 Iterative solution of linear equations @@ -922,12 +1484,16 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 60 Convergence 1.0D-04 - Start time 25.6 + Start time 28.4 iter nsub residual time ---- ------ -------- --------- - 1 3 6.05D-06 32.3 + 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 dft_CPHF_write: Wrote aoresponse g_rhs data to ./udft_aoresp.aoresp_giao_b1 @@ -939,9 +1505,8 @@ Iterative solution of linear equations number of frequencies: 1 frequency in a.u.: 0.9112671E-01 Perturbing field: electric - Using GIAO formalism - *** WARNING, GIAO FUNCTIONALITY NOT WELL TESTED *** - Using Dipole Velocity Gauge + Using GIAO formalism for OptRot + Using El. Dipole Length Gauge Applying DAMPING constant of 0.007000 a.u. @@ -968,84 +1533,31 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 tolerance = 1.0D-04 max. iter = 60 - Grid integrated density: 14.999999997408 + Grid integrated density: 14.999999997543 Requested integration accuracy: 0.10E-19 - SCF residual: 1.389921085177671E-005 + SCF residual: 1.3900725495385882E-005 Iterative solution of linear equations No. of variables 1094 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 34.5 + Start time 56.8 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./udft_aoresp.aoresp_fiao_f1 -File ./udft_aoresp.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 2.59D+01 58.0 - 2 6 8.68D+00 81.2 - 3 9 4.05D+00 104.5 - 4 12 9.26D+00 127.9 - 5 15 1.30D+00 150.6 - 6 18 3.41D-01 174.5 - 7 21 7.46D-02 197.3 - 8 24 3.88D-02 220.7 - 9 27 5.59D-03 243.6 - 10 30 8.25D-04 267.1 - 11 30 6.77D-05 290.0 - Setting up CPKS - with frequency omega = 0.00000000 a.u. - and a damping of 0.00700000 a.u. - - STATIC response - - -int_init: setting std/high accuracies to 1.0D-32 1.0D-64 - int_init: cando_txs set to always be F - - NWChem Dynamic CPHF Module - -------------------------- - - - -int_init: setting std/high accuracies to 1.0D-32 1.0D-64 - int_init: cando_txs set to always be F - scftype = UHF - nalpha = 8 - nbeta = 7 - variables = 1094 - num. vecs = 3 - tolerance = 1.0D-04 - max. iter = 60 - - Grid integrated density: 14.999999997408 - Requested integration accuracy: 0.10E-19 - SCF residual: 1.389921085261411E-005 - - -Iterative solution of linear equations - No. of variables 547 - No. of equations 3 - Maximum subspace 33 - Convergence 1.0D-04 - Start time 292.1 - - - iter nsub residual time - ---- ------ -------- --------- - dft_CPHF2_read: failed to open./udft_aoresp.aoresp_fiao_f2 -File ./udft_aoresp.aoresp_fiao_f2 does not exist, proceed to generate (z1,Az1) - 1 3 2.58D+01 303.5 - 2 6 3.04D+00 315.2 - 3 9 6.47D-01 327.4 - 4 12 1.46D-01 338.8 - 5 15 1.58D-02 350.8 - 6 18 1.74D-03 362.9 - 7 21 1.78D-04 374.8 - 8 24 1.28D-05 387.7 + 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 int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1055,48 +1567,68 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 0.1478 -0.0266 0.0000 - 2 -0.0266 0.1077 0.0000 - 3 0.0000 0.0000 0.0150 + 1 18.7018 -2.5859 0.0000 + 2 -2.5859 13.6297 0.0000 + 3 0.0000 0.0000 6.0552 + + 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 + + ------------------------------------------ + average: 12.79559 + I 0.90339 + DFT Linear Response polarizability / au Frequency = 0.0911267 / au Wavelength = 500.0000000 / nm X Y Z ----------------------------------------------- - X 0.1478365 -0.0265813 0.0000000 - Y -0.0265807 0.1076930 0.0000000 - Z 0.0000000 0.0000000 0.0150002 + X 18.7018285 -2.5859186 0.0000000 + Y -2.5858907 13.6297339 0.0000000 + Z 0.0000000 0.0000000 6.0551984 ----------------------------------------------- - Eigenvalues = 0.1610730 0.0944565 0.0150002 - Isotropic = 0.0901765 - Anisotropic = 0.1266656 + Eigenvalues = 19.7877297 12.5438327 6.0551984 + Isotropic = 12.7955869 + Anisotropic = 11.8987149 ----------------------------------------------- + ************************* - Imaginary part: - - 1 2 3 - 1 0.0812 -0.0037 0.0000 - 2 -0.0037 0.0427 0.0000 - 3 0.0000 0.0000 0.0019 - - average: 9.017654590357485E-002 + I 4.194356033421732E-002 + DFT Linear Response IMAG polarizability / au + Frequency = 0.0911267 / au + 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 + ----------------------------------------------- + Eigenvalues = 0.1083144 0.1909682 2.4108925 + Isotropic = 0.9033917 + Anisotropic = 2.2623839 + ----------------------------------------------- + ************************* Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.0000 0.0537 - 2 0.0000 0.0000 -0.1455 - 3 9.9796 -1.6642 0.0000 + 1 -0.0000 0.0000 0.5713 + 2 -0.0000 0.0000 -2.9318 + 3 58.6553 -10.8691 0.0000 Imaginary part: 1 2 3 - 1 0.0000 0.0000 -0.0008 - 2 0.0000 0.0000 0.0149 - 3 9.3515 -1.5856 0.0000 - average: -1.394526593989913E-009 + I -1.447098836549428E-009 + 1 0.0000 -0.0000 0.0059 + 2 0.0000 -0.0000 -0.1426 + 3 -75.6001 12.5955 -0.0000 + + ------------------------------------------ + average: -0.00000 + I 0.00000 Exiting AOResponse driver routine @@ -1110,23 +1642,23 @@ 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 0.6394924147 A.U. - DMX -0.5142444721 DMXEFC 0.0000000000 - DMY 0.3801357276 DMYEFC 0.0000000000 - DMZ -0.0000000008 DMZEFC 0.0000000000 + Dipole moment 0.6394924042 A.U. + DMX -0.5142444591 DMXEFC 0.0000000000 + DMY 0.3801357275 DMYEFC 0.0000000000 + DMZ 0.0000000003 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6394924147 A.U. + Total dipole 0.6394924042 A.U. - Dipole moment 1.6254398722 Debye(s) - DMX -1.3070889502 DMXEFC 0.0000000000 - DMY 0.9662159460 DMYEFC 0.0000000000 - DMZ -0.0000000020 DMZEFC 0.0000000000 + Dipole moment 1.6254398456 Debye(s) + DMX -1.3070889173 DMXEFC 0.0000000000 + DMY 0.9662159458 DMYEFC 0.0000000000 + DMZ 0.0000000009 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6254398722 DEBYE(S) + Total dipole 1.6254398456 DEBYE(S) 1 a.u. = 2.541766 Debyes - Task times cpu: 308.3s wall: 387.8s + Task times cpu: 137.8s wall: 191.2s NWChem Input Module @@ -1143,25 +1675,31 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 5750 5750 1.48e+06 1.05e+06 7.06e+05 5607 0 1356 -number of processes/call 1.08e+00 1.10e+00 1.15e+00 2.46e+00 0.00e+00 -bytes total: 1.21e+09 6.14e+07 1.04e+09 6.68e+06 0.00e+00 1.08e+04 -bytes remote: 7.10e+07 1.54e+07 1.35e+08 -7.48e+06 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 4001184 bytes +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 ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 114, address 0xe34e7f8: + type of elements: double precision + number of elements: 11728760 + address of client space: 0xe34e880 + index for client space: 7019055 + total number of bytes: 93830224 +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 21 52 - current total bytes 0 0 - maximum total bytes 4064736 22512808 - maximum total K-bytes 4065 22513 - maximum total M-bytes 5 23 + 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 CITATION @@ -1177,14 +1715,16 @@ MA usage statistics: Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - AUTHORS & CONTRIBUTORS - ---------------------- + 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, W. Ma, - M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, + 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, @@ -1196,4 +1736,4 @@ MA usage statistics: 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: 308.4s wall: 388.0s + Total times cpu: 137.8s wall: 191.2s