argument 1 = h2o_aug_t.nw Northwest Computational Chemistry Package (NWChem) 7.0.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2019 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = primary program = nwchem date = Thu Sep 17 13:10:43 2020 compiled = Mon_Mar_09_19:57:00_2020 source = /build/nwchem-24Ysn1/nwchem-7.0.0 nwchem branch = 7.0.0 nwchem revision = N/A ga revision = 5.7.1 use scalapack = T input = h2o_aug_t.nw prefix = H2O_aug_VTZ. data base = ./H2O_aug_VTZ.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 26214396 doubles = 200.0 Mbytes stack = 78643201 doubles = 600.0 Mbytes global = 104857600 doubles = 800.0 Mbytes (distinct from heap & stack) total = 209715197 doubles = 1600.0 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) C2V symmetry 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 0.00000000 0.00000000 -0.11200626 2 H 1.0000 0.79200061 0.00000000 0.44802503 3 H 1.0000 -0.79200061 0.00000000 0.44802503 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0627731815 Nuclear Dipole moment (a.u.) ---------------------------- 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 0.97000 2 Stretch 1 3 0.97000 3 Bend 2 1 3 109.47100 XYZ format geometry ------------------- 3 geometry O 0.00000000 0.00000000 -0.11200626 H 0.79200061 0.00000000 0.44802503 H -0.79200061 0.00000000 0.44802503 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.83303 | 0.97000 3 H | 1 O | 1.83303 | 0.97000 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Basis "ao basis" -> "" (spherical) ----- O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.53300000E+04 0.000508 1 S 2.29900000E+03 0.003929 1 S 5.22400000E+02 0.020243 1 S 1.47300000E+02 0.079181 1 S 4.75500000E+01 0.230687 1 S 1.67600000E+01 0.433118 1 S 6.20700000E+00 0.350260 1 S 6.88200000E-01 -0.008154 2 S 1.53300000E+04 -0.000115 2 S 2.29900000E+03 -0.000895 2 S 5.22400000E+02 -0.004636 2 S 1.47300000E+02 -0.018724 2 S 4.75500000E+01 -0.058463 2 S 1.67600000E+01 -0.136463 2 S 6.20700000E+00 -0.175740 2 S 6.88200000E-01 0.603418 3 S 1.75200000E+00 1.000000 4 S 2.38400000E-01 1.000000 5 S 7.37600000E-02 1.000000 6 P 3.44600000E+01 0.015928 6 P 7.74900000E+00 0.099740 6 P 2.28000000E+00 0.310492 7 P 7.15600000E-01 1.000000 8 P 2.14000000E-01 1.000000 9 P 5.97400000E-02 1.000000 10 D 2.31400000E+00 1.000000 11 D 6.45000000E-01 1.000000 12 D 2.14000000E-01 1.000000 13 F 1.42800000E+00 1.000000 14 F 5.00000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38700000E+01 0.006068 1 S 5.09500000E+00 0.045308 1 S 1.15900000E+00 0.202822 2 S 3.25800000E-01 1.000000 3 S 1.02700000E-01 1.000000 4 S 2.52600000E-02 1.000000 5 P 1.40700000E+00 1.000000 6 P 3.88000000E-01 1.000000 7 P 1.02000000E-01 1.000000 8 D 1.05700000E+00 1.000000 9 D 2.47000000E-01 1.000000 Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O aug-cc-pVTZ 14 46 5s4p3d2f H aug-cc-pVTZ 9 23 4s3p2d NWChem Geometry Optimization ---------------------------- no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 2 3 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- Geometry "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 -0.11200626 2 H 1.0000 0.79200061 0.00000000 0.44802503 3 H 1.0000 -0.79200061 0.00000000 0.44802503 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0627731815 Nuclear Dipole moment (a.u.) ---------------------------- 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 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O aug-cc-pVTZ 14 46 5s4p3d2f H aug-cc-pVTZ 9 23 4s3p2d Symmetry analysis of basis -------------------------- a1 35 a2 12 b1 27 b2 18 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local 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 10.0 434 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -75.78090571 Non-variational initial energy ------------------------------ Total energy = -75.916320 1-e energy = -121.508306 2-e energy = 36.529213 HOMO = -0.477520 LUMO = 0.008948 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: 2.1 Time prior to 1st pass: 2.1 Grid_pts file = ./H2O_aug_VTZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.01 26014340 Stack Space remaining (MW): 78.64 78642604 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3349635698 -8.54D+01 7.16D-03 4.77D-01 17.9 d= 0,ls=0.0,diis 2 -76.2529905177 8.20D-02 4.12D-03 1.37D+00 23.9 d= 0,ls=0.0,diis 3 -76.3769783265 -1.24D-01 5.77D-04 3.45D-02 29.5 d= 0,ls=0.0,diis 4 -76.3796520793 -2.67D-03 1.03D-04 7.57D-04 34.8 d= 0,ls=0.0,diis 5 -76.3797215989 -6.95D-05 1.39D-05 7.86D-06 40.2 d= 0,ls=0.0,diis 6 -76.3797224007 -8.02D-07 1.22D-06 1.17D-07 45.5 Total DFT energy = -76.379722400682 One electron energy = -122.757866296140 Coulomb energy = 46.538515392903 Exchange-Corr. energy = -9.223144678980 Nuclear repulsion energy = 9.062773181535 Numeric. integr. density = 10.000002346318 Total iterative time = 43.4s 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=-1.875974D+01 Symmetry=a1 MO Center= 2.1D-17, -6.6D-20, -1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.972615 1 O s 3 0.051678 1 O s Vector 2 Occ=2.000000D+00 E=-9.246476D-01 Symmetry=a1 MO Center= -1.0D-16, -4.9D-16, 8.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.485565 1 O s 4 0.276483 1 O s 3 0.142027 1 O s 47 0.094028 2 H s 70 0.094028 3 H s 48 0.078700 2 H s 71 0.078700 3 H s 11 0.077830 1 O pz 8 0.066069 1 O pz 5 0.033148 1 O s Vector 3 Occ=2.000000D+00 E=-4.896058D-01 Symmetry=b1 MO Center= -1.8D-16, 2.5D-30, 9.4D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.324525 1 O px 6 0.298796 1 O px 48 0.229379 2 H s 71 -0.229379 3 H s 47 0.149185 2 H s 70 -0.149185 3 H s 12 0.126840 1 O px 49 0.067921 2 H s 72 -0.067921 3 H s Vector 4 Occ=2.000000D+00 E=-3.334633D-01 Symmetry=a1 MO Center= -1.2D-16, 6.6D-16, -1.7D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 -0.367736 1 O pz 4 0.337658 1 O s 8 -0.323299 1 O pz 14 -0.207129 1 O pz 2 0.192165 1 O s 48 -0.171155 2 H s 71 -0.171155 3 H s 5 0.114199 1 O s 49 -0.085106 2 H s 72 -0.085106 3 H s Vector 5 Occ=2.000000D+00 E=-2.645564D-01 Symmetry=b2 MO Center= 9.8D-19, -3.7D-16, -6.7D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.430747 1 O py 7 0.363771 1 O py 13 0.315036 1 O py 16 0.057858 1 O py 55 0.032152 2 H py 78 0.032152 3 H py 58 0.027354 2 H py 81 0.027354 3 H py Vector 6 Occ=0.000000D+00 E=-3.489972D-02 Symmetry=a1 MO Center= 5.0D-14, -4.5D-15, 7.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.417765 2 H s 73 0.417765 3 H s 4 -0.295942 1 O s 49 0.218579 2 H s 72 0.218579 3 H s 2 -0.155226 1 O s 14 -0.148334 1 O pz 5 -0.141564 1 O s 11 -0.115594 1 O pz 48 0.108649 2 H s Vector 7 Occ=0.000000D+00 E= 1.579264D-02 Symmetry=b1 MO Center= -3.8D-14, -2.1D-15, 7.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.291369 2 H s 73 -2.291369 3 H s 49 0.653890 2 H s 72 -0.653890 3 H s 15 -0.484631 1 O px 12 -0.337072 1 O px 48 0.153538 2 H s 71 -0.153538 3 H s 9 -0.137526 1 O px 6 -0.105708 1 O px Vector 8 Occ=0.000000D+00 E= 6.990994D-02 Symmetry=a1 MO Center= -2.2D-13, 1.2D-14, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.064445 1 O s 49 -2.064755 2 H s 72 -2.064755 3 H s 17 1.290855 1 O pz 4 1.220544 1 O s 50 -0.951951 2 H s 73 -0.951951 3 H s 57 0.667343 2 H px 80 -0.667343 3 H px 59 0.430924 2 H pz Vector 9 Occ=0.000000D+00 E= 8.662092D-02 Symmetry=b2 MO Center= -1.2D-14, 4.0D-15, -3.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.497160 1 O py 58 -0.304494 2 H py 81 -0.304494 3 H py 10 -0.140945 1 O py 7 -0.132823 1 O py 29 0.121335 1 O d -1 13 -0.094191 1 O py 65 0.043834 2 H d -2 88 -0.043834 3 H d -2 Vector 10 Occ=0.000000D+00 E= 9.195979D-02 Symmetry=a1 MO Center= 1.3D-14, -1.6D-14, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -1.214389 1 O pz 5 1.123027 1 O s 4 0.546073 1 O s 50 -0.519148 2 H s 73 -0.519148 3 H s 57 0.425306 2 H px 80 -0.425306 3 H px 59 0.349944 2 H pz 82 0.349944 3 H pz 14 0.339087 1 O pz Vector 11 Occ=0.000000D+00 E= 1.031843D-01 Symmetry=b1 MO Center= 2.3D-13, 3.1D-27, 8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 3.083015 2 H s 73 -3.083015 3 H s 49 2.119938 2 H s 72 -2.119938 3 H s 15 -1.729849 1 O px 59 -0.906403 2 H pz 82 0.906403 3 H pz 57 -0.894095 2 H px 80 -0.894095 3 H px 12 -0.605752 1 O px Vector 12 Occ=0.000000D+00 E= 1.433511D-01 Symmetry=b1 MO Center= 4.9D-15, -4.6D-16, -5.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.053423 1 O px 49 -2.539786 2 H s 72 2.539786 3 H s 50 -1.993409 2 H s 73 1.993409 3 H s 12 1.264473 1 O px 48 -0.886869 2 H s 71 0.886869 3 H s 31 -0.575946 1 O d 1 54 0.140463 2 H px Vector 13 Occ=0.000000D+00 E= 1.582390D-01 Symmetry=a1 MO Center= -1.0D-14, 1.5D-15, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.396255 1 O s 49 -2.063295 2 H s 72 -2.063295 3 H s 59 1.008598 2 H pz 82 1.008598 3 H pz 4 0.657628 1 O s 57 -0.462869 2 H px 80 0.462869 3 H px 30 -0.396317 1 O d 0 48 -0.396615 2 H s Vector 14 Occ=0.000000D+00 E= 1.798018D-01 Symmetry=a2 MO Center= 1.1D-14, 2.7D-15, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.561183 2 H py 81 -1.561183 3 H py 28 -0.510202 1 O d -2 55 0.229354 2 H py 78 -0.229354 3 H py 65 -0.182697 2 H d -2 88 -0.182697 3 H d -2 66 -0.164023 2 H d -1 89 0.164023 3 H d -1 41 -0.069553 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.138720D-01 Symmetry=b2 MO Center= 4.2D-16, 2.1D-15, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.077437 1 O py 58 -1.803729 2 H py 81 -1.803729 3 H py 13 1.558449 1 O py 29 0.398092 1 O d -1 55 -0.274128 2 H py 78 -0.274128 3 H py 65 0.266363 2 H d -2 88 -0.266363 3 H d -2 66 0.122534 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.157503D-01 Symmetry=a1 MO Center= 6.1D-14, 1.3D-15, -2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.382493 1 O s 49 -3.790949 2 H s 72 -3.790949 3 H s 17 2.606332 1 O pz 14 2.064969 1 O pz 4 1.504175 1 O s 48 -1.069143 2 H s 71 -1.069143 3 H s 59 -0.829812 2 H pz 82 -0.829812 3 H pz Vector 17 Occ=0.000000D+00 E= 2.982991D-01 Symmetry=b1 MO Center= -3.8D-14, -9.2D-29, 3.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.658547 1 O px 57 -3.532429 2 H px 80 -3.532429 3 H px 49 1.898096 2 H s 72 -1.898096 3 H s 59 1.828817 2 H pz 82 -1.828817 3 H pz 12 1.181234 1 O px 50 -1.040287 2 H s 73 1.040287 3 H s Vector 18 Occ=0.000000D+00 E= 3.110873D-01 Symmetry=a1 MO Center= -3.1D-12, 6.0D-16, 7.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.684536 1 O s 49 -4.864065 2 H s 72 -4.864065 3 H s 4 4.182311 1 O s 57 2.158502 2 H px 80 -2.158502 3 H px 59 1.666973 2 H pz 82 1.666973 3 H pz 50 -0.753514 2 H s 73 -0.753514 3 H s Vector 19 Occ=0.000000D+00 E= 3.265403D-01 Symmetry=b1 MO Center= 3.1D-12, 9.5D-16, 7.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.914669 2 H s 72 -7.914669 3 H s 57 -3.267910 2 H px 80 -3.267910 3 H px 50 1.958105 2 H s 73 -1.958105 3 H s 59 -1.907328 2 H pz 82 1.907328 3 H pz 15 -1.857840 1 O px 12 -1.660641 1 O px Vector 20 Occ=0.000000D+00 E= 4.559185D-01 Symmetry=b1 MO Center= -3.8D-13, 1.6D-15, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.091898 2 H s 72 -9.091898 3 H s 12 -3.998021 1 O px 15 -3.213434 1 O px 48 2.167436 2 H s 57 -2.170015 2 H px 71 -2.167436 3 H s 80 -2.170015 3 H px 31 2.118189 1 O d 1 50 1.479287 2 H s Vector 21 Occ=0.000000D+00 E= 4.907768D-01 Symmetry=a1 MO Center= 3.8D-13, -2.1D-15, 6.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.775167 1 O s 49 -4.927587 2 H s 72 -4.927587 3 H s 4 2.051231 1 O s 59 1.168375 2 H pz 82 1.168375 3 H pz 32 1.149894 1 O d 2 17 0.952460 1 O pz 30 -0.825990 1 O d 0 14 -0.688558 1 O pz Vector 22 Occ=0.000000D+00 E= 5.520015D-01 Symmetry=a1 MO Center= 3.1D-14, 2.2D-15, -3.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.533769 1 O s 14 1.805632 1 O pz 17 1.783331 1 O pz 49 -1.610869 2 H s 72 -1.610869 3 H s 30 1.504594 1 O d 0 59 -1.068078 2 H pz 82 -1.068078 3 H pz 4 0.855487 1 O s 57 0.526717 2 H px Vector 23 Occ=0.000000D+00 E= 5.669125D-01 Symmetry=a2 MO Center= -6.0D-12, -1.7D-15, 2.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.986172 1 O d -2 58 -1.677577 2 H py 81 1.677577 3 H py 65 0.597213 2 H d -2 88 0.597213 3 H d -2 55 -0.511342 2 H py 78 0.511342 3 H py 66 0.411074 2 H d -1 89 -0.411074 3 H d -1 41 0.215848 1 O f -2 Vector 24 Occ=0.000000D+00 E= 5.675022D-01 Symmetry=b2 MO Center= 6.0D-12, -1.2D-15, -3.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.485666 1 O py 58 -1.258000 2 H py 81 -1.258000 3 H py 29 1.234217 1 O d -1 13 1.150583 1 O py 66 0.354971 2 H d -1 89 0.354971 3 H d -1 55 -0.278449 2 H py 78 -0.278449 3 H py 65 0.145768 2 H d -2 Vector 25 Occ=0.000000D+00 E= 6.532002D-01 Symmetry=a1 MO Center= 3.9D-14, 1.4D-15, 7.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.782139 1 O s 49 -2.225387 2 H s 72 -2.225387 3 H s 48 2.044140 2 H s 71 2.044140 3 H s 32 -1.266892 1 O d 2 4 -1.086675 1 O s 30 0.979887 1 O d 0 17 0.883708 1 O pz 57 0.742079 2 H px Vector 26 Occ=0.000000D+00 E= 6.884049D-01 Symmetry=b2 MO Center= -7.5D-14, -8.3D-15, 5.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.001701 1 O py 58 -1.646939 2 H py 81 -1.646939 3 H py 29 1.430235 1 O d -1 65 1.069810 2 H d -2 88 -1.069810 3 H d -2 16 1.011650 1 O py 55 -0.606761 2 H py 78 -0.606761 3 H py 10 -0.368367 1 O py Vector 27 Occ=0.000000D+00 E= 7.039039D-01 Symmetry=a1 MO Center= 3.8D-13, 1.4D-14, -6.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.681254 1 O s 4 9.012325 1 O s 14 6.318576 1 O pz 49 -5.709543 2 H s 72 -5.709543 3 H s 48 -4.502448 2 H s 71 -4.502448 3 H s 54 1.534756 2 H px 77 -1.534756 3 H px 32 1.319155 1 O d 2 Vector 28 Occ=0.000000D+00 E= 7.380476D-01 Symmetry=b1 MO Center= -1.1D-13, -1.3D-15, 1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.137493 2 H s 72 -2.137493 3 H s 48 -1.770916 2 H s 71 1.770916 3 H s 31 -1.491644 1 O d 1 59 -0.885377 2 H pz 82 0.885377 3 H pz 15 -0.734417 1 O px 12 0.432010 1 O px 69 -0.379604 2 H d 2 Vector 29 Occ=0.000000D+00 E= 7.405819D-01 Symmetry=b2 MO Center= -1.3D-14, -8.4D-15, -1.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.667600 1 O py 66 0.667304 2 H d -1 89 0.667304 3 H d -1 29 -0.644873 1 O d -1 10 -0.450049 1 O py 58 -0.427568 2 H py 81 -0.427568 3 H py 65 -0.257393 2 H d -2 88 0.257393 3 H d -2 55 -0.185966 2 H py Vector 30 Occ=0.000000D+00 E= 7.643601D-01 Symmetry=a2 MO Center= -6.4D-14, 6.9D-15, 5.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.922811 2 H d -1 89 -0.922811 3 H d -1 58 -0.580142 2 H py 81 0.580142 3 H py 65 0.410270 2 H d -2 88 0.410270 3 H d -2 28 0.232543 1 O d -2 23 0.105549 1 O d -2 61 -0.026702 2 H d -1 84 0.026702 3 H d -1 Vector 31 Occ=0.000000D+00 E= 7.857879D-01 Symmetry=b1 MO Center= -1.1D-12, -5.9D-15, 6.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.906679 1 O px 49 -3.577574 2 H s 72 3.577574 3 H s 15 3.310761 1 O px 59 2.713431 2 H pz 82 -2.713431 3 H pz 48 -2.173443 2 H s 71 2.173443 3 H s 57 -1.276412 2 H px 80 -1.276412 3 H px Vector 32 Occ=0.000000D+00 E= 8.059042D-01 Symmetry=a1 MO Center= -1.1D-13, 1.7D-15, 2.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.496455 1 O s 49 -2.895763 2 H s 72 -2.895763 3 H s 48 2.396163 2 H s 71 2.396163 3 H s 32 -1.881577 1 O d 2 57 1.230281 2 H px 80 -1.230281 3 H px 14 -1.020869 1 O pz 30 -1.018099 1 O d 0 Vector 33 Occ=0.000000D+00 E= 8.578187D-01 Symmetry=a1 MO Center= 1.2D-11, -2.3D-15, 7.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.845931 1 O s 5 4.751314 1 O s 49 -4.156083 2 H s 72 -4.156083 3 H s 57 1.856680 2 H px 80 -1.856680 3 H px 59 1.839099 2 H pz 82 1.839099 3 H pz 14 -1.153412 1 O pz 68 1.078809 2 H d 1 Vector 34 Occ=0.000000D+00 E= 8.629630D-01 Symmetry=b1 MO Center= -1.1D-11, 2.6D-16, 5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.388114 2 H s 72 -7.388114 3 H s 57 -3.853339 2 H px 80 -3.853339 3 H px 31 -2.184589 1 O d 1 48 -2.041228 2 H s 71 2.041228 3 H s 12 1.715815 1 O px 69 1.329971 2 H d 2 92 -1.329971 3 H d 2 Vector 35 Occ=0.000000D+00 E= 8.899661D-01 Symmetry=b2 MO Center= 3.1D-14, 2.3D-15, 4.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.847578 2 H d -1 89 -0.847578 3 H d -1 29 0.771772 1 O d -1 13 -0.587529 1 O py 65 -0.475477 2 H d -2 88 0.475477 3 H d -2 58 0.460774 2 H py 81 0.460774 3 H py 10 -0.423468 1 O py 16 -0.393244 1 O py Vector 36 Occ=0.000000D+00 E= 9.677504D-01 Symmetry=b1 MO Center= -2.7D-14, -7.4D-16, 2.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -1.798758 2 H s 72 1.798758 3 H s 31 1.724325 1 O d 1 48 1.376596 2 H s 71 -1.376596 3 H s 68 -1.010696 2 H d 1 91 -1.010696 3 H d 1 67 -0.846156 2 H d 0 90 0.846156 3 H d 0 57 0.528874 2 H px Vector 37 Occ=0.000000D+00 E= 1.004005D+00 Symmetry=a1 MO Center= -1.0D-12, 6.9D-16, 5.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.293019 1 O s 5 1.191157 1 O s 69 0.957021 2 H d 2 92 0.957021 3 H d 2 48 -0.871358 2 H s 71 -0.871358 3 H s 67 -0.809129 2 H d 0 90 -0.809129 3 H d 0 14 -0.711552 1 O pz 49 -0.713174 2 H s Vector 38 Occ=0.000000D+00 E= 1.019475D+00 Symmetry=a2 MO Center= 6.2D-14, 1.3D-15, 4.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.344704 2 H d -2 88 1.344704 3 H d -2 28 -1.002430 1 O d -2 66 -0.533041 2 H d -1 89 0.533041 3 H d -1 58 -0.499719 2 H py 81 0.499719 3 H py 23 0.084373 1 O d -2 41 0.069176 1 O f -2 61 0.031882 2 H d -1 Vector 39 Occ=0.000000D+00 E= 1.081633D+00 Symmetry=b1 MO Center= 1.1D-12, -1.5D-15, -1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 12.345199 1 O px 49 -10.012475 2 H s 72 10.012475 3 H s 48 -9.035474 2 H s 71 9.035474 3 H s 31 -5.197915 1 O d 1 57 2.368538 2 H px 80 2.368538 3 H px 15 2.352835 1 O px 54 1.804237 2 H px Vector 40 Occ=0.000000D+00 E= 1.293230D+00 Symmetry=a2 MO Center= 2.1D-14, 6.5D-16, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.914815 1 O d -2 55 -2.204852 2 H py 78 2.204852 3 H py 58 -1.274343 2 H py 81 1.274343 3 H py 66 1.021953 2 H d -1 89 -1.021953 3 H d -1 65 0.791790 2 H d -2 88 0.791790 3 H d -2 41 0.314394 1 O f -2 Vector 41 Occ=0.000000D+00 E= 1.352995D+00 Symmetry=a1 MO Center= 3.9D-15, -2.4D-16, 2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.945385 1 O s 5 2.796544 1 O s 14 -2.653425 1 O pz 30 -2.602012 1 O d 0 56 2.267774 2 H pz 79 2.267774 3 H pz 49 -2.136692 2 H s 72 -2.136692 3 H s 32 2.086217 1 O d 2 59 1.335726 2 H pz Vector 42 Occ=0.000000D+00 E= 1.357501D+00 Symmetry=b2 MO Center= -1.3D-14, -3.2D-16, 3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.208861 1 O py 55 -2.226152 2 H py 78 -2.226152 3 H py 29 2.023224 1 O d -1 58 -1.401565 2 H py 81 -1.401565 3 H py 65 1.183100 2 H d -2 88 -1.183100 3 H d -2 16 0.869220 1 O py 66 0.728555 2 H d -1 Vector 43 Occ=0.000000D+00 E= 1.527163D+00 Symmetry=a1 MO Center= 1.1D-13, -7.6D-17, 9.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 15.420438 1 O s 5 9.561217 1 O s 49 -6.910800 2 H s 72 -6.910800 3 H s 14 6.375380 1 O pz 48 -5.885520 2 H s 71 -5.885520 3 H s 54 3.053582 2 H px 77 -3.053582 3 H px 17 1.519480 1 O pz Vector 44 Occ=0.000000D+00 E= 1.534872D+00 Symmetry=b1 MO Center= 4.3D-15, -7.0D-16, 5.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 9.615314 1 O px 48 -4.744951 2 H s 71 4.744951 3 H s 49 -2.899902 2 H s 72 2.899902 3 H s 56 2.503469 2 H pz 79 -2.503469 3 H pz 15 2.135208 1 O px 59 1.959628 2 H pz 82 -1.959628 3 H pz Vector 45 Occ=0.000000D+00 E= 1.696257D+00 Symmetry=b1 MO Center= 8.4D-14, -3.9D-16, 4.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.338281 2 H s 72 -4.338281 3 H s 12 3.327333 1 O px 48 -2.299082 2 H s 71 2.299082 3 H s 31 -1.939002 1 O d 1 57 -1.821400 2 H px 80 -1.821400 3 H px 54 -1.564645 2 H px 77 -1.564645 3 H px Vector 46 Occ=0.000000D+00 E= 1.796238D+00 Symmetry=a1 MO Center= 4.9D-15, -5.4D-16, 1.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -1.278487 2 H s 72 -1.278487 3 H s 5 1.237890 1 O s 2 0.913439 1 O s 14 -0.903043 1 O pz 48 0.794646 2 H s 71 0.794646 3 H s 68 0.706134 2 H d 1 91 -0.706134 3 H d 1 4 0.690039 1 O s Vector 47 Occ=0.000000D+00 E= 1.924568D+00 Symmetry=b2 MO Center= -1.6D-14, -1.3D-15, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.027305 1 O d -1 40 -0.672759 1 O f -3 29 -0.604236 1 O d -1 16 -0.362527 1 O py 65 0.282909 2 H d -2 88 -0.282909 3 H d -2 13 0.261267 1 O py 58 0.201695 2 H py 81 0.201695 3 H py 55 -0.074926 2 H py Vector 48 Occ=0.000000D+00 E= 1.989690D+00 Symmetry=a2 MO Center= 8.1D-15, -8.5D-16, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -0.916150 1 O f -2 23 0.847035 1 O d -2 28 -0.780505 1 O d -2 66 0.251542 2 H d -1 89 -0.251542 3 H d -1 65 0.241857 2 H d -2 88 0.241857 3 H d -2 58 0.131605 2 H py 81 -0.131605 3 H py 55 0.120560 2 H py Vector 49 Occ=0.000000D+00 E= 2.006267D+00 Symmetry=a1 MO Center= 6.3D-15, -7.0D-17, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.858459 1 O s 48 -6.473033 2 H s 71 -6.473033 3 H s 14 4.055531 1 O pz 5 1.381937 1 O s 32 1.376530 1 O d 2 54 1.214409 2 H px 77 -1.214409 3 H px 56 1.143691 2 H pz 79 1.143691 3 H pz Vector 50 Occ=0.000000D+00 E= 2.054868D+00 Symmetry=a1 MO Center= -1.2D-13, 4.0D-16, -3.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.833124 1 O s 5 4.574214 1 O s 49 -3.768728 2 H s 72 -3.768728 3 H s 14 3.212722 1 O pz 48 -2.583013 2 H s 71 -2.583013 3 H s 54 2.297499 2 H px 77 -2.297499 3 H px 57 1.314721 2 H px Vector 51 Occ=0.000000D+00 E= 2.100771D+00 Symmetry=b2 MO Center= -9.0D-15, 8.0D-17, -9.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.296071 1 O f -1 29 1.184770 1 O d -1 13 1.124707 1 O py 55 -0.632100 2 H py 78 -0.632100 3 H py 65 0.429129 2 H d -2 88 -0.429129 3 H d -2 66 -0.363748 2 H d -1 89 -0.363748 3 H d -1 58 -0.279483 2 H py Vector 52 Occ=0.000000D+00 E= 2.114723D+00 Symmetry=b1 MO Center= -1.7D-13, -4.5D-16, -2.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.197770 2 H s 72 -4.197770 3 H s 31 -1.793872 1 O d 1 54 -1.780576 2 H px 77 -1.780576 3 H px 57 -1.689939 2 H px 80 -1.689939 3 H px 9 -1.283139 1 O px 56 -1.232450 2 H pz 79 1.232450 3 H pz Vector 53 Occ=0.000000D+00 E= 2.158384D+00 Symmetry=a1 MO Center= 2.3D-14, 7.6D-16, -9.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.832334 1 O s 48 -8.332333 2 H s 71 -8.332333 3 H s 14 5.736785 1 O pz 5 2.375160 1 O s 32 2.180599 1 O d 2 54 1.943969 2 H px 77 -1.943969 3 H px 49 -1.162147 2 H s 56 1.163874 2 H pz Vector 54 Occ=0.000000D+00 E= 2.383934D+00 Symmetry=b1 MO Center= 1.2D-14, 1.1D-15, -1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 14.563267 1 O px 48 -12.063404 2 H s 71 12.063404 3 H s 49 -7.829380 2 H s 72 7.829380 3 H s 31 -4.397899 1 O d 1 54 2.269786 2 H px 77 2.269786 3 H px 56 2.178380 2 H pz 79 -2.178380 3 H pz Vector 55 Occ=0.000000D+00 E= 2.387749D+00 Symmetry=b2 MO Center= 1.3D-13, -6.6D-15, -8.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.759129 1 O py 55 -2.406515 2 H py 78 -2.406515 3 H py 40 1.590144 1 O f -3 29 1.193011 1 O d -1 24 1.012175 1 O d -1 58 -0.943499 2 H py 81 -0.943499 3 H py 65 0.766301 2 H d -2 88 -0.766301 3 H d -2 Vector 56 Occ=0.000000D+00 E= 2.405898D+00 Symmetry=a1 MO Center= -5.8D-14, 7.0D-15, 1.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.985804 1 O s 14 -2.443223 1 O pz 56 2.435936 2 H pz 79 2.435936 3 H pz 48 -1.545314 2 H s 71 -1.545314 3 H s 49 -1.513579 2 H s 72 -1.513579 3 H s 30 -1.495084 1 O d 0 5 1.398379 1 O s Vector 57 Occ=0.000000D+00 E= 2.547592D+00 Symmetry=a2 MO Center= -1.4D-13, -1.3D-17, 6.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.642885 2 H py 78 -2.642885 3 H py 28 -1.978063 1 O d -2 41 -1.644553 1 O f -2 23 -1.386044 1 O d -2 65 -0.958891 2 H d -2 88 -0.958891 3 H d -2 58 0.883340 2 H py 81 -0.883340 3 H py 66 -0.643965 2 H d -1 Vector 58 Occ=0.000000D+00 E= 2.559824D+00 Symmetry=b1 MO Center= 7.3D-14, -4.0D-17, -1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 3.580890 2 H s 71 -3.580890 3 H s 54 -2.595834 2 H px 77 -2.595834 3 H px 31 2.064521 1 O d 1 44 2.003702 1 O f 1 56 1.504757 2 H pz 79 -1.504757 3 H pz 67 -1.145141 2 H d 0 90 1.145141 3 H d 0 Vector 59 Occ=0.000000D+00 E= 3.215589D+00 Symmetry=b1 MO Center= -7.0D-15, 1.2D-17, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -3.038549 2 H s 71 3.038549 3 H s 12 2.819850 1 O px 47 1.002666 2 H s 70 -1.002666 3 H s 56 0.910675 2 H pz 79 -0.910675 3 H pz 31 -0.687069 1 O d 1 49 0.622621 2 H s 72 -0.622621 3 H s Vector 60 Occ=0.000000D+00 E= 3.354476D+00 Symmetry=a1 MO Center= 1.8D-14, -6.6D-17, 2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.924402 1 O s 49 -1.187494 2 H s 72 -1.187494 3 H s 47 -0.962010 2 H s 70 -0.962010 3 H s 45 0.785977 1 O f 2 30 -0.526488 1 O d 0 32 0.524935 1 O d 2 43 -0.488886 1 O f 0 2 -0.358043 1 O s Vector 61 Occ=0.000000D+00 E= 3.551747D+00 Symmetry=b2 MO Center= -1.3D-15, 6.9D-17, 9.6D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 -1.004810 1 O py 7 0.996973 1 O py 61 0.335986 2 H d -1 84 0.335986 3 H d -1 60 0.324956 2 H d -2 83 -0.324956 3 H d -2 65 -0.295808 2 H d -2 88 0.295808 3 H d -2 16 -0.239427 1 O py 66 -0.234461 2 H d -1 Vector 62 Occ=0.000000D+00 E= 3.634402D+00 Symmetry=a2 MO Center= -2.8D-14, 4.8D-17, 4.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.656526 2 H d -1 84 -0.656526 3 H d -1 60 -0.430177 2 H d -2 83 -0.430177 3 H d -2 28 -0.337137 1 O d -2 65 0.335882 2 H d -2 88 0.335882 3 H d -2 41 -0.325886 1 O f -2 66 -0.299576 2 H d -1 89 0.299576 3 H d -1 Vector 63 Occ=0.000000D+00 E= 3.842714D+00 Symmetry=a1 MO Center= -2.3D-12, -1.2D-16, 3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.967280 1 O s 14 1.413556 1 O pz 48 -1.358610 2 H s 71 -1.358610 3 H s 5 1.111400 1 O s 54 0.940979 2 H px 77 -0.940979 3 H px 49 -0.900636 2 H s 72 -0.900636 3 H s 62 -0.688617 2 H d 0 Vector 64 Occ=0.000000D+00 E= 3.847429D+00 Symmetry=b1 MO Center= 2.2D-12, 6.6D-17, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.942042 1 O px 48 -3.046421 2 H s 71 3.046421 3 H s 31 -1.735192 1 O d 1 69 0.755493 2 H d 2 92 -0.755493 3 H d 2 57 -0.735440 2 H px 80 -0.735440 3 H px 46 -0.677097 1 O f 3 15 0.668038 1 O px Vector 65 Occ=0.000000D+00 E= 3.967558D+00 Symmetry=b2 MO Center= 3.8D-13, 1.2D-16, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.065082 1 O py 55 -1.389215 2 H py 78 -1.389215 3 H py 29 0.833101 1 O d -1 52 0.810752 2 H py 75 0.810752 3 H py 60 0.477252 2 H d -2 83 -0.477252 3 H d -2 42 0.431205 1 O f -1 65 0.395765 2 H d -2 Vector 66 Occ=0.000000D+00 E= 3.998786D+00 Symmetry=b2 MO Center= 1.6D-12, 1.7D-16, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.741751 1 O py 55 -1.229882 2 H py 78 -1.229882 3 H py 61 0.697771 2 H d -1 84 0.697771 3 H d -1 29 0.669081 1 O d -1 52 0.549101 2 H py 75 0.549101 3 H py 40 0.500467 1 O f -3 65 0.401191 2 H d -2 Vector 67 Occ=0.000000D+00 E= 4.002456D+00 Symmetry=a2 MO Center= -2.0D-12, 1.0D-17, 4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.738521 2 H py 78 -1.738521 3 H py 28 -1.333508 1 O d -2 52 -0.888754 2 H py 75 0.888754 3 H py 66 -0.497202 2 H d -1 89 0.497202 3 H d -1 60 -0.475773 2 H d -2 83 -0.475773 3 H d -2 23 -0.358561 1 O d -2 Vector 68 Occ=0.000000D+00 E= 4.052897D+00 Symmetry=b1 MO Center= 1.6D-12, -5.4D-17, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.716413 1 O px 48 -3.311764 2 H s 71 3.311764 3 H s 49 -2.942703 2 H s 72 2.942703 3 H s 56 2.003454 2 H pz 79 -2.003454 3 H pz 9 1.584443 1 O px 54 1.136225 2 H px 77 1.136225 3 H px Vector 69 Occ=0.000000D+00 E= 4.072762D+00 Symmetry=a1 MO Center= -1.6D-12, -2.9D-16, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.900001 1 O s 56 2.333896 2 H pz 79 2.333896 3 H pz 14 -2.228846 1 O pz 30 -1.713867 1 O d 0 32 1.245688 1 O d 2 48 -0.920734 2 H s 71 -0.920734 3 H s 54 -0.908718 2 H px 77 0.908718 3 H px Vector 70 Occ=0.000000D+00 E= 4.180767D+00 Symmetry=a1 MO Center= 1.4D-13, -8.1D-18, 2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.830171 1 O s 5 4.641577 1 O s 48 -4.163759 2 H s 71 -4.163759 3 H s 49 -3.799708 2 H s 72 -3.799708 3 H s 14 3.093877 1 O pz 54 2.689277 2 H px 77 -2.689277 3 H px 11 1.939042 1 O pz Vector 71 Occ=0.000000D+00 E= 4.309947D+00 Symmetry=b1 MO Center= -2.7D-13, 5.0D-17, 3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.190313 1 O px 48 -2.125919 2 H s 71 2.125919 3 H s 31 -1.397818 1 O d 1 54 -1.351312 2 H px 77 -1.351312 3 H px 51 0.712161 2 H px 69 0.713771 2 H d 2 74 0.712161 3 H px 92 -0.713771 3 H d 2 Vector 72 Occ=0.000000D+00 E= 4.685467D+00 Symmetry=b1 MO Center= 5.9D-13, -7.2D-16, 3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.429683 2 H s 71 -5.429683 3 H s 54 -3.525477 2 H px 77 -3.525477 3 H px 49 3.342186 2 H s 72 -3.342186 3 H s 12 -2.845048 1 O px 9 -2.663832 1 O px 26 1.557341 1 O d 1 57 -1.049331 2 H px Vector 73 Occ=0.000000D+00 E= 4.717497D+00 Symmetry=a2 MO Center= 1.4D-13, 9.4D-16, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.790951 1 O d -2 55 -1.605618 2 H py 78 1.605618 3 H py 41 1.300528 1 O f -2 60 0.904985 2 H d -2 83 0.904985 3 H d -2 28 0.848524 1 O d -2 61 0.702529 2 H d -1 84 -0.702529 3 H d -1 52 -0.425093 2 H py Vector 74 Occ=0.000000D+00 E= 4.802278D+00 Symmetry=a1 MO Center= -7.1D-13, -2.9D-17, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.682208 1 O s 48 -4.174964 2 H s 71 -4.174964 3 H s 5 2.250530 1 O s 54 1.993495 2 H px 77 -1.993495 3 H px 49 -1.842387 2 H s 72 -1.842387 3 H s 14 1.748816 1 O pz 56 1.613043 2 H pz Vector 75 Occ=0.000000D+00 E= 4.849765D+00 Symmetry=b1 MO Center= 2.7D-13, 2.6D-17, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.285001 1 O px 49 -2.899185 2 H s 72 2.899185 3 H s 56 2.721698 2 H pz 79 -2.721698 3 H pz 48 -2.508341 2 H s 71 2.508341 3 H s 9 2.116042 1 O px 44 1.862335 1 O f 1 62 -0.923098 2 H d 0 Vector 76 Occ=0.000000D+00 E= 4.982501D+00 Symmetry=b2 MO Center= -1.2D-13, -6.4D-17, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.869674 1 O py 10 1.824768 1 O py 55 -1.621430 2 H py 78 -1.621430 3 H py 24 1.093354 1 O d -1 40 0.976980 1 O f -3 60 0.867407 2 H d -2 83 -0.867407 3 H d -2 7 -0.743349 1 O py 29 0.661908 1 O d -1 Vector 77 Occ=0.000000D+00 E= 5.229658D+00 Symmetry=a1 MO Center= -4.1D-14, 9.7D-17, 2.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.243806 1 O s 48 -6.118289 2 H s 71 -6.118289 3 H s 14 3.338993 1 O pz 27 2.003015 1 O d 2 5 1.623343 1 O s 32 1.618030 1 O d 2 56 1.526794 2 H pz 79 1.526794 3 H pz 11 1.466414 1 O pz Vector 78 Occ=0.000000D+00 E= 5.564988D+00 Symmetry=a1 MO Center= -1.1D-13, 7.4D-17, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.537102 1 O s 48 -5.524898 2 H s 71 -5.524898 3 H s 14 4.307402 1 O pz 11 2.935387 1 O pz 54 2.159589 2 H px 77 -2.159589 3 H px 5 2.095663 1 O s 49 -1.352477 2 H s 72 -1.352477 3 H s Vector 79 Occ=0.000000D+00 E= 5.977511D+00 Symmetry=b1 MO Center= -3.3D-14, 1.3D-16, -3.6D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -8.664530 2 H s 71 8.664530 3 H s 12 8.525163 1 O px 49 -4.140028 2 H s 72 4.140028 3 H s 9 3.469987 1 O px 31 -2.695318 1 O d 1 26 -2.146977 1 O d 1 54 2.114609 2 H px 77 2.114609 3 H px Vector 80 Occ=0.000000D+00 E= 6.126565D+00 Symmetry=b2 MO Center= -9.2D-16, -1.3D-17, -7.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.192668 1 O f -1 42 -0.728278 1 O f -1 13 -0.446628 1 O py 29 -0.399668 1 O d -1 33 -0.302462 1 O f -3 55 0.297868 2 H py 78 0.297868 3 H py 65 -0.199645 2 H d -2 88 0.199645 3 H d -2 66 0.151765 2 H d -1 Vector 81 Occ=0.000000D+00 E= 6.248903D+00 Symmetry=a1 MO Center= -1.5D-14, -2.0D-16, -1.1D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.845380 1 O s 48 -1.156601 2 H s 71 -1.156601 3 H s 14 1.147221 1 O pz 36 -0.964116 1 O f 0 38 -0.717070 1 O f 2 54 0.463728 2 H px 77 -0.463728 3 H px 45 0.429687 1 O f 2 43 0.412599 1 O f 0 Vector 82 Occ=0.000000D+00 E= 6.529415D+00 Symmetry=b2 MO Center= -4.8D-15, 4.2D-17, -1.4D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.107008 1 O d -1 19 -0.955503 1 O d -1 33 0.752432 1 O f -3 10 0.613470 1 O py 29 -0.367758 1 O d -1 60 0.343279 2 H d -2 83 -0.343279 3 H d -2 35 0.306488 1 O f -1 52 -0.271499 2 H py 75 -0.271499 3 H py Vector 83 Occ=0.000000D+00 E= 6.614472D+00 Symmetry=b2 MO Center= 2.5D-14, -1.4D-15, -4.2D-02, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.533130 1 O py 33 -1.013877 1 O f -3 19 -0.764251 1 O d -1 55 -0.718445 2 H py 78 -0.718445 3 H py 40 0.577802 1 O f -3 24 0.420289 1 O d -1 58 -0.324122 2 H py 81 -0.324122 3 H py 52 0.296471 2 H py Vector 84 Occ=0.000000D+00 E= 6.632058D+00 Symmetry=a1 MO Center= 9.9D-16, 1.8D-15, -1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.265808 1 O d 0 20 -1.123448 1 O d 0 14 1.113017 1 O pz 4 0.884960 1 O s 56 -0.526131 2 H pz 79 -0.526131 3 H pz 11 0.457015 1 O pz 5 0.449970 1 O s 22 -0.440268 1 O d 2 54 0.441635 2 H px Vector 85 Occ=0.000000D+00 E= 6.690529D+00 Symmetry=a2 MO Center= -2.6D-14, 2.8D-17, 1.6D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.244933 1 O f -2 55 0.572076 2 H py 78 -0.572076 3 H py 41 -0.567766 1 O f -2 28 -0.548393 1 O d -2 18 0.430752 1 O d -2 52 -0.383276 2 H py 75 0.383276 3 H py 60 0.366212 2 H d -2 83 0.366212 3 H d -2 Vector 86 Occ=0.000000D+00 E= 6.712968D+00 Symmetry=a2 MO Center= -2.8D-16, -8.3D-16, -1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.639901 1 O d -2 18 -1.193430 1 O d -2 55 -0.791007 2 H py 78 0.791007 3 H py 34 0.464306 1 O f -2 41 0.314446 1 O f -2 65 0.297987 2 H d -2 88 0.297987 3 H d -2 60 0.289504 2 H d -2 83 0.289504 3 H d -2 Vector 87 Occ=0.000000D+00 E= 6.779678D+00 Symmetry=b1 MO Center= 3.8D-14, 8.3D-16, -2.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.066048 2 H s 71 -2.066048 3 H s 9 -1.738181 1 O px 26 1.201687 1 O d 1 39 1.000347 1 O f 3 12 -0.937675 1 O px 54 -0.898009 2 H px 77 -0.898009 3 H px 31 0.771724 1 O d 1 37 -0.729112 1 O f 1 Vector 88 Occ=0.000000D+00 E= 6.906523D+00 Symmetry=a1 MO Center= -7.5D-15, 1.2D-16, 3.0D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.115527 1 O pz 2 -0.947508 1 O s 38 0.918173 1 O f 2 1 -0.701692 1 O s 36 -0.699897 1 O f 0 48 -0.693995 2 H s 71 -0.693995 3 H s 4 0.630023 1 O s 22 0.582768 1 O d 2 53 0.578541 2 H pz Vector 89 Occ=0.000000D+00 E= 7.234234D+00 Symmetry=b1 MO Center= 7.2D-15, 6.0D-17, -1.4D-03, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -3.198378 2 H s 71 3.198378 3 H s 12 2.989491 1 O px 26 -2.468953 1 O d 1 9 1.911190 1 O px 49 -1.228546 2 H s 72 1.228546 3 H s 37 -1.110423 1 O f 1 47 -0.983183 2 H s 70 0.983183 3 H s Vector 90 Occ=0.000000D+00 E= 7.312722D+00 Symmetry=a1 MO Center= 2.0D-15, 4.9D-17, -3.7D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.812050 1 O s 27 1.923932 1 O d 2 25 -1.324534 1 O d 0 48 -1.227296 2 H s 71 -1.227296 3 H s 22 -1.017487 1 O d 2 47 -0.915571 2 H s 70 -0.915571 3 H s 56 0.873153 2 H pz 79 0.873153 3 H pz Vector 91 Occ=0.000000D+00 E= 8.068334D+00 Symmetry=b1 MO Center= 6.0D-15, 4.7D-17, 7.9D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.278724 2 H s 71 -5.278724 3 H s 9 -4.079002 1 O px 12 -3.505984 1 O px 54 -2.018155 2 H px 77 -2.018155 3 H px 56 -1.837851 2 H pz 79 1.837851 3 H pz 49 1.800575 2 H s 72 -1.800575 3 H s Vector 92 Occ=0.000000D+00 E= 1.454032D+01 Symmetry=a1 MO Center= 1.6D-14, -1.0D-17, 6.7D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 7.512876 1 O s 1 4.670039 1 O s 4 4.462847 1 O s 48 -3.137246 2 H s 71 -3.137246 3 H s 11 2.838556 1 O pz 3 -2.693645 1 O s 54 2.268968 2 H px 77 -2.268968 3 H px 56 1.748856 2 H pz center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.09322096 moments of inertia (a.u.) ------------------ 2.004896499489 0.000000000000 0.000000000000 0.000000000000 6.519959570447 0.000000000000 0.000000000000 0.000000000000 4.515063070957 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 0.678986 0.339493 0.339493 0.000000 2 2 0 0 -3.226003 -3.853005 -3.853005 4.480007 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 -5.879779 -2.939890 -2.939890 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.989877 -3.390947 -3.390947 1.792017 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local 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 10.0 434 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 NWChem DFT Gradient Module -------------------------- charge = 0.00 wavefunction = closed shell Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.211661 0.000000 0.000000 0.009262 2 H 1.496664 0.000000 0.846645 0.006287 0.000000 -0.004631 3 H -1.496664 0.000000 0.846645 -0.006287 0.000000 -0.004631 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.54 | ---------------------------------------- | WALL | 0.04 | 23.08 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -76.37972240 0.0D+00 0.00719 0.00461 0.00000 0.00000 71.8 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97000 0.00246 2 Stretch 1 3 0.97000 0.00246 3 Bend 2 1 3 109.47100 0.00719 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O aug-cc-pVTZ 14 46 5s4p3d2f H aug-cc-pVTZ 9 23 4s3p2d Symmetry analysis of basis -------------------------- a1 35 a2 12 b1 27 b2 18 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local 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 10.0 434 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 : 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 b2 Time after variat. SCF: 72.7 Time prior to 1st pass: 72.7 Grid_pts file = ./H2O_aug_VTZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.01 26014340 Stack Space remaining (MW): 78.64 78642604 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3800313000 -8.55D+01 4.09D-04 2.50D-03 83.2 d= 0,ls=0.0,diis 2 -76.3802796418 -2.48D-04 1.67D-04 5.09D-04 88.4 d= 0,ls=0.0,diis 3 -76.3802407891 3.89D-05 9.71D-05 9.81D-04 93.8 d= 0,ls=0.0,diis 4 -76.3803233593 -8.26D-05 4.24D-06 1.73D-06 98.7 d= 0,ls=0.0,diis 5 -76.3803234975 -1.38D-07 5.59D-07 1.10D-08 103.8 Total DFT energy = -76.380323497489 One electron energy = -122.828233744843 Coulomb energy = 46.568280331418 Exchange-Corr. energy = -9.227521202520 Nuclear repulsion energy = 9.107151118456 Numeric. integr. density = 10.000002052895 Total iterative time = 31.1s 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=-1.876082D+01 Symmetry=a1 MO Center= -5.6D-17, -6.8D-20, -1.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.972678 1 O s 3 0.051677 1 O s Vector 2 Occ=2.000000D+00 E=-9.290873D-01 Symmetry=a1 MO Center= 1.7D-15, -9.1D-18, 7.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.483310 1 O s 4 0.272211 1 O s 3 0.141456 1 O s 47 0.095352 2 H s 70 0.095352 3 H s 11 0.081137 1 O pz 48 0.080122 2 H s 71 0.080122 3 H s 8 0.069443 1 O pz 5 0.032365 1 O s Vector 3 Occ=2.000000D+00 E=-4.832718D-01 Symmetry=b1 MO Center= 1.7D-15, -1.1D-16, 8.3D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.326306 1 O px 6 0.300446 1 O px 48 0.228495 2 H s 71 -0.228495 3 H s 47 0.148351 2 H s 70 -0.148351 3 H s 12 0.132554 1 O px 49 0.069047 2 H s 72 -0.069047 3 H s 56 -0.026214 2 H pz Vector 4 Occ=2.000000D+00 E=-3.418077D-01 Symmetry=a1 MO Center= -2.3D-15, 2.7D-29, -1.9D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 -0.363005 1 O pz 4 0.345386 1 O s 8 -0.320207 1 O pz 2 0.200672 1 O s 14 -0.199167 1 O pz 48 -0.174738 2 H s 71 -0.174738 3 H s 5 0.113093 1 O s 47 -0.086183 2 H s 70 -0.086183 3 H s Vector 5 Occ=2.000000D+00 E=-2.656569D-01 Symmetry=b2 MO Center= -1.0D-15, 2.5D-16, -8.4D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.430818 1 O py 7 0.363894 1 O py 13 0.314644 1 O py 16 0.057317 1 O py 55 0.032256 2 H py 78 0.032256 3 H py 58 0.027293 2 H py 81 0.027293 3 H py Vector 6 Occ=0.000000D+00 E=-3.485871D-02 Symmetry=a1 MO Center= -3.2D-14, -6.1D-15, 7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.417177 2 H s 73 0.417177 3 H s 4 -0.288301 1 O s 49 0.206789 2 H s 72 0.206789 3 H s 14 -0.154610 1 O pz 2 -0.151394 1 O s 5 -0.124203 1 O s 11 -0.117277 1 O pz 48 0.104813 2 H s Vector 7 Occ=0.000000D+00 E= 1.648725D-02 Symmetry=b1 MO Center= 2.8D-15, 5.3D-15, 7.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.374777 2 H s 73 -2.374777 3 H s 49 0.669377 2 H s 72 -0.669377 3 H s 15 -0.485707 1 O px 12 -0.333241 1 O px 48 0.153504 2 H s 71 -0.153504 3 H s 9 -0.136907 1 O px 6 -0.105100 1 O px Vector 8 Occ=0.000000D+00 E= 6.975940D-02 Symmetry=a1 MO Center= 5.3D-14, -3.6D-18, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.006628 1 O s 49 -2.053599 2 H s 72 -2.053599 3 H s 17 1.312958 1 O pz 4 1.197202 1 O s 50 -0.937904 2 H s 73 -0.937904 3 H s 57 0.612764 2 H px 80 -0.612764 3 H px 59 0.472467 2 H pz Vector 9 Occ=0.000000D+00 E= 8.699427D-02 Symmetry=b2 MO Center= -1.5D-17, 6.5D-15, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.471763 1 O py 58 -0.282465 2 H py 81 -0.282465 3 H py 10 -0.140841 1 O py 7 -0.133392 1 O py 29 0.118018 1 O d -1 13 -0.111529 1 O py 65 0.038261 2 H d -2 88 -0.038261 3 H d -2 Vector 10 Occ=0.000000D+00 E= 9.403597D-02 Symmetry=a1 MO Center= 3.0D-15, 6.1D-18, 2.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.384834 1 O s 17 -1.168063 1 O pz 4 0.592574 1 O s 50 -0.554886 2 H s 73 -0.554886 3 H s 57 0.448561 2 H px 80 -0.448561 3 H px 59 0.377205 2 H pz 82 0.377205 3 H pz 14 0.374822 1 O pz Vector 11 Occ=0.000000D+00 E= 1.035687D-01 Symmetry=b1 MO Center= 9.8D-14, 7.1D-16, 8.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 3.086867 2 H s 73 -3.086867 3 H s 49 2.140253 2 H s 72 -2.140253 3 H s 15 -1.599072 1 O px 57 -0.930313 2 H px 59 -0.932335 2 H pz 80 -0.930313 3 H px 82 0.932335 3 H pz 12 -0.555883 1 O px Vector 12 Occ=0.000000D+00 E= 1.424063D-01 Symmetry=b1 MO Center= -1.1D-14, 2.0D-29, -6.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.090706 1 O px 49 -2.569856 2 H s 72 2.569856 3 H s 50 -2.143830 2 H s 73 2.143830 3 H s 12 1.232048 1 O px 48 -0.856077 2 H s 71 0.856077 3 H s 31 -0.551816 1 O d 1 57 -0.125913 2 H px Vector 13 Occ=0.000000D+00 E= 1.601931D-01 Symmetry=a1 MO Center= -2.3D-14, -2.1D-16, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.739902 1 O s 49 -1.788168 2 H s 72 -1.788168 3 H s 59 1.017057 2 H pz 82 1.017057 3 H pz 57 -0.582231 2 H px 80 0.582231 3 H px 4 0.492541 1 O s 17 -0.450936 1 O pz 30 -0.424105 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.816769D-01 Symmetry=a2 MO Center= 8.9D-16, -7.0D-15, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.598779 2 H py 81 -1.598779 3 H py 28 -0.492516 1 O d -2 55 0.226551 2 H py 78 -0.226551 3 H py 65 -0.183292 2 H d -2 88 -0.183292 3 H d -2 66 -0.168324 2 H d -1 89 0.168324 3 H d -1 41 -0.071145 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.096744D-01 Symmetry=b2 MO Center= 2.7D-16, -7.9D-16, 2.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.031834 1 O py 58 -1.762122 2 H py 81 -1.762122 3 H py 13 1.542078 1 O py 29 0.411457 1 O d -1 55 -0.277177 2 H py 78 -0.277177 3 H py 65 0.253115 2 H d -2 88 -0.253115 3 H d -2 66 0.136070 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.128248D-01 Symmetry=a1 MO Center= -1.4D-14, -7.2D-16, -2.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.565594 1 O s 49 -3.853981 2 H s 72 -3.853981 3 H s 17 2.583679 1 O pz 14 2.072940 1 O pz 4 1.490747 1 O s 48 -1.125911 2 H s 71 -1.125911 3 H s 59 -0.710241 2 H pz 82 -0.710241 3 H pz Vector 17 Occ=0.000000D+00 E= 3.000265D-01 Symmetry=b1 MO Center= 1.7D-13, 2.0D-15, 3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 3.919014 2 H px 80 3.919014 3 H px 15 -3.515246 1 O px 49 -2.890793 2 H s 72 2.890793 3 H s 59 -1.826213 2 H pz 82 1.826213 3 H pz 12 -1.165257 1 O px 50 0.938239 2 H s 73 -0.938239 3 H s Vector 18 Occ=0.000000D+00 E= 3.126204D-01 Symmetry=a1 MO Center= 5.2D-12, 2.2D-16, 7.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.843329 1 O s 49 -4.959303 2 H s 72 -4.959303 3 H s 4 4.133125 1 O s 57 2.094864 2 H px 80 -2.094864 3 H px 59 1.756724 2 H pz 82 1.756724 3 H pz 50 -0.760125 2 H s 73 -0.760125 3 H s Vector 19 Occ=0.000000D+00 E= 3.260241D-01 Symmetry=b1 MO Center= -5.3D-12, -6.1D-28, 8.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 8.043504 2 H s 72 -8.043504 3 H s 57 -3.149860 2 H px 80 -3.149860 3 H px 59 -2.070041 2 H pz 82 2.070041 3 H pz 50 2.017150 2 H s 73 -2.017150 3 H s 15 -1.913004 1 O px 12 -1.661204 1 O px Vector 20 Occ=0.000000D+00 E= 4.544867D-01 Symmetry=b1 MO Center= -1.6D-13, 2.6D-16, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.729321 2 H s 72 -9.729321 3 H s 12 -3.837273 1 O px 15 -3.152766 1 O px 57 -2.398440 2 H px 80 -2.398440 3 H px 48 2.050978 2 H s 71 -2.050978 3 H s 31 2.024331 1 O d 1 50 1.542836 2 H s Vector 21 Occ=0.000000D+00 E= 4.969083D-01 Symmetry=a1 MO Center= 7.0D-14, 2.4D-15, 6.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.034379 1 O s 49 -4.485907 2 H s 72 -4.485907 3 H s 4 1.725910 1 O s 32 1.194835 1 O d 2 59 1.135537 2 H pz 82 1.135537 3 H pz 17 0.909294 1 O pz 30 -0.899908 1 O d 0 14 -0.839988 1 O pz Vector 22 Occ=0.000000D+00 E= 5.492047D-01 Symmetry=a1 MO Center= 2.0D-14, 1.4D-15, -3.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.193308 1 O s 49 -2.025372 2 H s 72 -2.025372 3 H s 14 1.988842 1 O pz 17 1.888580 1 O pz 30 1.592440 1 O d 0 4 1.073776 1 O s 59 -1.002192 2 H pz 82 -1.002192 3 H pz 57 0.616552 2 H px Vector 23 Occ=0.000000D+00 E= 5.698702D-01 Symmetry=b2 MO Center= -2.0D-11, -2.9D-15, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.531670 1 O py 13 1.365097 1 O py 29 1.333220 1 O d -1 58 -1.337456 2 H py 81 -1.337456 3 H py 66 0.385665 2 H d -1 89 0.385665 3 H d -1 55 -0.319911 2 H py 78 -0.319911 3 H py 65 0.189397 2 H d -2 Vector 24 Occ=0.000000D+00 E= 5.700210D-01 Symmetry=a2 MO Center= 2.0D-11, -3.2D-15, 2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.948881 1 O d -2 58 -1.703929 2 H py 81 1.703929 3 H py 65 0.589438 2 H d -2 88 0.589438 3 H d -2 55 -0.511357 2 H py 78 0.511357 3 H py 66 0.419729 2 H d -1 89 -0.419729 3 H d -1 41 0.220068 1 O f -2 Vector 25 Occ=0.000000D+00 E= 6.565014D-01 Symmetry=a1 MO Center= 1.7D-13, 1.8D-15, 8.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.582799 1 O s 48 2.175226 2 H s 71 2.175226 3 H s 49 -2.108180 2 H s 72 -2.108180 3 H s 4 -1.263507 1 O s 32 -1.234948 1 O d 2 30 0.737174 1 O d 0 17 0.722708 1 O pz 57 0.659002 2 H px Vector 26 Occ=0.000000D+00 E= 6.866239D-01 Symmetry=b2 MO Center= -8.2D-14, 7.0D-15, 5.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.982765 1 O py 58 -1.542459 2 H py 81 -1.542459 3 H py 29 1.337817 1 O d -1 65 1.001594 2 H d -2 88 -1.001594 3 H d -2 16 0.863063 1 O py 55 -0.605855 2 H py 78 -0.605855 3 H py 10 -0.410089 1 O py Vector 27 Occ=0.000000D+00 E= 7.033269D-01 Symmetry=a1 MO Center= 1.6D-13, -8.9D-15, -6.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.725356 1 O s 4 8.909136 1 O s 14 6.388131 1 O pz 49 -5.700302 2 H s 72 -5.700302 3 H s 48 -4.510671 2 H s 71 -4.510671 3 H s 54 1.478949 2 H px 77 -1.478949 3 H px 17 1.266371 1 O pz Vector 28 Occ=0.000000D+00 E= 7.381154D-01 Symmetry=b2 MO Center= -2.7D-15, -3.8D-15, 1.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.420966 1 O py 29 -0.732514 1 O d -1 66 0.668735 2 H d -1 89 0.668735 3 H d -1 10 -0.398295 1 O py 58 -0.347302 2 H py 81 -0.347302 3 H py 65 -0.317807 2 H d -2 88 0.317807 3 H d -2 7 -0.161314 1 O py Vector 29 Occ=0.000000D+00 E= 7.392431D-01 Symmetry=b1 MO Center= 3.4D-14, -7.0D-16, 7.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.081318 2 H s 71 -2.081318 3 H s 49 -2.052202 2 H s 72 2.052202 3 H s 31 1.673576 1 O d 1 12 -0.890947 1 O px 59 0.739056 2 H pz 82 -0.739056 3 H pz 15 0.425664 1 O px 57 0.414825 2 H px Vector 30 Occ=0.000000D+00 E= 7.674826D-01 Symmetry=a2 MO Center= -7.4D-14, 3.8D-15, 5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.920998 2 H d -1 89 -0.920998 3 H d -1 58 -0.630705 2 H py 81 0.630705 3 H py 65 0.461755 2 H d -2 88 0.461755 3 H d -2 28 0.204933 1 O d -2 23 0.115395 1 O d -2 41 0.033719 1 O f -2 Vector 31 Occ=0.000000D+00 E= 7.885715D-01 Symmetry=b1 MO Center= -9.7D-13, -6.0D-16, 6.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.907168 1 O px 15 3.251649 1 O px 49 -3.123601 2 H s 72 3.123601 3 H s 59 2.816648 2 H pz 82 -2.816648 3 H pz 48 -2.161926 2 H s 71 2.161926 3 H s 57 -1.519369 2 H px 80 -1.519369 3 H px Vector 32 Occ=0.000000D+00 E= 7.958461D-01 Symmetry=a1 MO Center= -5.1D-13, 9.7D-16, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.270921 1 O s 49 -2.663585 2 H s 72 -2.663585 3 H s 48 2.300132 2 H s 71 2.300132 3 H s 32 -1.730372 1 O d 2 30 -1.094312 1 O d 0 57 1.072056 2 H px 80 -1.072056 3 H px 14 -0.957167 1 O pz Vector 33 Occ=0.000000D+00 E= 8.566492D-01 Symmetry=a1 MO Center= 1.1D-12, 8.8D-16, 8.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.770455 1 O s 5 4.932964 1 O s 49 -4.305354 2 H s 72 -4.305354 3 H s 59 1.923035 2 H pz 82 1.923035 3 H pz 57 1.879717 2 H px 80 -1.879717 3 H px 14 -1.243956 1 O pz 68 1.111250 2 H d 1 Vector 34 Occ=0.000000D+00 E= 8.628872D-01 Symmetry=b1 MO Center= -1.3D-13, 3.1D-16, 5.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.809784 2 H s 72 -7.809784 3 H s 57 -3.883178 2 H px 80 -3.883178 3 H px 31 -2.200249 1 O d 1 48 -1.906926 2 H s 71 1.906926 3 H s 12 1.550823 1 O px 69 1.304341 2 H d 2 92 -1.304341 3 H d 2 Vector 35 Occ=0.000000D+00 E= 8.872051D-01 Symmetry=b2 MO Center= 3.1D-14, 2.0D-15, 4.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.805072 2 H d -1 89 0.805072 3 H d -1 29 -0.707444 1 O d -1 13 0.536523 1 O py 65 0.495728 2 H d -2 88 -0.495728 3 H d -2 58 -0.453098 2 H py 81 -0.453098 3 H py 10 0.432889 1 O py 16 0.392394 1 O py Vector 36 Occ=0.000000D+00 E= 9.666410D-01 Symmetry=b1 MO Center= -6.8D-14, -6.6D-16, 3.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.715006 1 O d 1 49 -1.538562 2 H s 72 1.538562 3 H s 48 1.490538 2 H s 71 -1.490538 3 H s 68 -1.040699 2 H d 1 91 -1.040699 3 H d 1 67 -0.954128 2 H d 0 90 0.954128 3 H d 0 12 0.442143 1 O px Vector 37 Occ=0.000000D+00 E= 1.014160D+00 Symmetry=a1 MO Center= -1.5D-12, 3.9D-16, 5.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.559373 1 O s 48 -1.181504 2 H s 71 -1.181504 3 H s 69 1.016782 2 H d 2 92 1.016782 3 H d 2 5 0.943427 1 O s 67 -0.827112 2 H d 0 90 -0.827112 3 H d 0 57 -0.613108 2 H px 80 0.613108 3 H px Vector 38 Occ=0.000000D+00 E= 1.026890D+00 Symmetry=a2 MO Center= 4.6D-14, 2.9D-15, 4.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.345991 2 H d -2 88 1.345991 3 H d -2 28 -1.218192 1 O d -2 66 -0.656760 2 H d -1 89 0.656760 3 H d -1 58 -0.438826 2 H py 81 0.438826 3 H py 23 0.071393 1 O d -2 55 0.069571 2 H py 78 -0.069571 3 H py Vector 39 Occ=0.000000D+00 E= 1.080573D+00 Symmetry=b1 MO Center= 1.8D-12, -2.6D-15, -1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 11.835649 1 O px 49 -10.715896 2 H s 72 10.715896 3 H s 48 -8.725158 2 H s 71 8.725158 3 H s 31 -4.953232 1 O d 1 57 2.621316 2 H px 80 2.621316 3 H px 15 2.264183 1 O px 54 1.697408 2 H px Vector 40 Occ=0.000000D+00 E= 1.289734D+00 Symmetry=a2 MO Center= 3.1D-14, 1.4D-16, 2.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.780720 1 O d -2 55 -2.197651 2 H py 78 2.197651 3 H py 58 -1.305092 2 H py 81 1.305092 3 H py 66 1.033617 2 H d -1 89 -1.033617 3 H d -1 65 0.837533 2 H d -2 88 0.837533 3 H d -2 41 0.325698 1 O f -2 Vector 41 Occ=0.000000D+00 E= 1.325077D+00 Symmetry=a1 MO Center= -1.1D-14, 1.4D-16, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.001756 1 O pz 4 -2.704991 1 O s 30 2.689641 1 O d 0 56 -2.170309 2 H pz 79 -2.170309 3 H pz 5 -2.063069 1 O s 32 -2.048490 1 O d 2 49 1.611583 2 H s 72 1.611583 3 H s 59 -1.249474 2 H pz Vector 42 Occ=0.000000D+00 E= 1.348632D+00 Symmetry=b2 MO Center= -5.7D-15, -1.1D-15, 3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.181449 1 O py 55 -2.226332 2 H py 78 -2.226332 3 H py 29 2.080326 1 O d -1 58 -1.392423 2 H py 81 -1.392423 3 H py 65 1.122467 2 H d -2 88 -1.122467 3 H d -2 16 0.865865 1 O py 66 0.785075 2 H d -1 Vector 43 Occ=0.000000D+00 E= 1.529561D+00 Symmetry=a1 MO Center= 5.6D-14, -4.1D-17, 7.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 15.486779 1 O s 5 9.546941 1 O s 49 -6.889466 2 H s 72 -6.889466 3 H s 14 6.315306 1 O pz 48 -5.950391 2 H s 71 -5.950391 3 H s 54 2.867207 2 H px 77 -2.867207 3 H px 17 1.521164 1 O pz Vector 44 Occ=0.000000D+00 E= 1.573672D+00 Symmetry=b1 MO Center= -8.6D-14, -1.1D-16, 5.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.748097 1 O px 48 -4.135415 2 H s 71 4.135415 3 H s 49 -2.832590 2 H s 72 2.832590 3 H s 56 2.551609 2 H pz 79 -2.551609 3 H pz 15 2.101841 1 O px 59 2.058659 2 H pz 82 -2.058659 3 H pz Vector 45 Occ=0.000000D+00 E= 1.688567D+00 Symmetry=b1 MO Center= 3.2D-13, -3.7D-16, 4.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.218041 2 H s 72 -4.218041 3 H s 12 3.939430 1 O px 48 -2.485587 2 H s 71 2.485587 3 H s 31 -2.015606 1 O d 1 57 -1.907470 2 H px 80 -1.907470 3 H px 54 -1.683319 2 H px 77 -1.683319 3 H px Vector 46 Occ=0.000000D+00 E= 1.804331D+00 Symmetry=a1 MO Center= -9.4D-14, -4.8D-16, 1.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -1.319924 2 H s 72 -1.319924 3 H s 5 1.287582 1 O s 14 -1.131959 1 O pz 2 0.901717 1 O s 48 0.882044 2 H s 71 0.882044 3 H s 68 0.700878 2 H d 1 91 -0.700878 3 H d 1 45 0.646462 1 O f 2 Vector 47 Occ=0.000000D+00 E= 1.931399D+00 Symmetry=b2 MO Center= -1.1D-14, -1.4D-15, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.998052 1 O d -1 40 -0.715911 1 O f -3 29 -0.610643 1 O d -1 16 -0.356761 1 O py 65 0.288039 2 H d -2 88 -0.288039 3 H d -2 13 0.247728 1 O py 58 0.195216 2 H py 81 0.195216 3 H py 66 0.086494 2 H d -1 Vector 48 Occ=0.000000D+00 E= 1.988029D+00 Symmetry=a2 MO Center= 2.6D-15, -2.1D-15, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -0.897729 1 O f -2 23 0.868023 1 O d -2 28 -0.828602 1 O d -2 65 0.259567 2 H d -2 88 0.259567 3 H d -2 66 0.224564 2 H d -1 89 -0.224564 3 H d -1 58 0.143104 2 H py 81 -0.143104 3 H py 55 0.121368 2 H py Vector 49 Occ=0.000000D+00 E= 2.009403D+00 Symmetry=a1 MO Center= -7.0D-14, 8.2D-17, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.562559 1 O s 48 -6.639328 2 H s 71 -6.639328 3 H s 14 4.639049 1 O pz 5 1.888210 1 O s 54 1.359745 2 H px 77 -1.359745 3 H px 32 1.203444 1 O d 2 56 1.196678 2 H pz 79 1.196678 3 H pz Vector 50 Occ=0.000000D+00 E= 2.064378D+00 Symmetry=a1 MO Center= -1.9D-13, 5.1D-16, -1.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.295220 1 O s 5 4.716332 1 O s 49 -3.873684 2 H s 72 -3.873684 3 H s 14 3.198012 1 O pz 48 -2.809752 2 H s 71 -2.809752 3 H s 54 2.277548 2 H px 77 -2.277548 3 H px 57 1.277850 2 H px Vector 51 Occ=0.000000D+00 E= 2.110330D+00 Symmetry=b2 MO Center= -9.5D-15, 1.3D-16, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.295492 1 O f -1 29 1.110905 1 O d -1 13 0.875387 1 O py 55 -0.529655 2 H py 78 -0.529655 3 H py 65 0.386680 2 H d -2 88 -0.386680 3 H d -2 66 -0.377688 2 H d -1 89 -0.377688 3 H d -1 58 -0.208058 2 H py Vector 52 Occ=0.000000D+00 E= 2.119658D+00 Symmetry=b1 MO Center= 2.0D-13, -1.9D-17, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.204650 2 H s 72 -4.204650 3 H s 31 -1.909216 1 O d 1 54 -1.826039 2 H px 77 -1.826039 3 H px 57 -1.702715 2 H px 80 -1.702715 3 H px 9 -1.270730 1 O px 56 -1.230662 2 H pz 79 1.230662 3 H pz Vector 53 Occ=0.000000D+00 E= 2.160435D+00 Symmetry=a1 MO Center= -4.5D-13, 6.1D-16, -1.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 11.868500 1 O s 48 -8.094281 2 H s 71 -8.094281 3 H s 14 5.591273 1 O pz 32 2.096042 1 O d 2 5 1.780522 1 O s 54 1.601164 2 H px 77 -1.601164 3 H px 56 1.157076 2 H pz 79 1.157076 3 H pz Vector 54 Occ=0.000000D+00 E= 2.369828D+00 Symmetry=b1 MO Center= -6.6D-14, 1.3D-15, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 13.810758 1 O px 48 -11.763894 2 H s 71 11.763894 3 H s 49 -8.257448 2 H s 72 8.257448 3 H s 31 -4.158060 1 O d 1 56 2.386588 2 H pz 79 -2.386588 3 H pz 54 2.245766 2 H px 77 2.245766 3 H px Vector 55 Occ=0.000000D+00 E= 2.378928D+00 Symmetry=b2 MO Center= 1.0D-13, -2.7D-15, -7.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.768813 1 O py 55 -2.424955 2 H py 78 -2.424955 3 H py 40 1.506419 1 O f -3 29 1.300946 1 O d -1 24 1.065457 1 O d -1 58 -0.933153 2 H py 81 -0.933153 3 H py 65 0.751234 2 H d -2 88 -0.751234 3 H d -2 Vector 56 Occ=0.000000D+00 E= 2.417847D+00 Symmetry=a1 MO Center= 1.3D-13, 3.1D-15, 1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.008620 1 O s 14 -2.753668 1 O pz 56 2.404056 2 H pz 79 2.404056 3 H pz 30 -1.666250 1 O d 0 48 -1.250636 2 H s 71 -1.250636 3 H s 25 -1.153138 1 O d 0 49 -1.064044 2 H s 72 -1.064044 3 H s Vector 57 Occ=0.000000D+00 E= 2.518290D+00 Symmetry=b1 MO Center= -5.5D-14, 1.7D-16, -1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.167250 2 H s 71 -4.167250 3 H s 54 -2.675475 2 H px 77 -2.675475 3 H px 31 2.084954 1 O d 1 44 1.912079 1 O f 1 56 1.203434 2 H pz 79 -1.203434 3 H pz 67 -1.125983 2 H d 0 90 1.125983 3 H d 0 Vector 58 Occ=0.000000D+00 E= 2.554594D+00 Symmetry=a2 MO Center= -1.2D-13, 6.8D-17, 4.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.691872 2 H py 78 -2.691872 3 H py 28 -1.975141 1 O d -2 41 -1.694057 1 O f -2 23 -1.367779 1 O d -2 65 -0.926385 2 H d -2 88 -0.926385 3 H d -2 58 0.901973 2 H py 81 -0.901973 3 H py 66 -0.708923 2 H d -1 Vector 59 Occ=0.000000D+00 E= 3.238696D+00 Symmetry=b1 MO Center= -7.4D-14, -6.9D-17, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.122901 2 H s 71 -2.122901 3 H s 12 -1.794265 1 O px 49 -0.990722 2 H s 72 0.990722 3 H s 47 -0.955102 2 H s 70 0.955102 3 H s 56 -0.818850 2 H pz 79 0.818850 3 H pz 44 -0.691997 1 O f 1 Vector 60 Occ=0.000000D+00 E= 3.337556D+00 Symmetry=a1 MO Center= 1.2D-13, -4.4D-17, 2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.871150 1 O s 49 -1.146472 2 H s 72 -1.146472 3 H s 47 -0.997063 2 H s 70 -0.997063 3 H s 45 0.844437 1 O f 2 32 0.700772 1 O d 2 30 -0.693144 1 O d 0 43 -0.564592 1 O f 0 56 0.505846 2 H pz Vector 61 Occ=0.000000D+00 E= 3.553522D+00 Symmetry=b2 MO Center= -5.1D-16, 8.5D-17, 8.4D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.998438 1 O py 10 -0.998600 1 O py 61 0.339997 2 H d -1 84 0.339997 3 H d -1 60 0.324151 2 H d -2 83 -0.324151 3 H d -2 65 -0.287510 2 H d -2 88 0.287510 3 H d -2 16 -0.248419 1 O py 66 -0.242641 2 H d -1 Vector 62 Occ=0.000000D+00 E= 3.646223D+00 Symmetry=a2 MO Center= -2.5D-14, 1.1D-17, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.632349 2 H d -1 84 -0.632349 3 H d -1 60 -0.442899 2 H d -2 83 -0.442899 3 H d -2 65 0.404609 2 H d -2 88 0.404609 3 H d -2 52 0.295506 2 H py 75 -0.295506 3 H py 66 -0.272199 2 H d -1 89 0.272199 3 H d -1 Vector 63 Occ=0.000000D+00 E= 3.809348D+00 Symmetry=a1 MO Center= -3.7D-13, -1.1D-16, 3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.353146 1 O s 14 1.824544 1 O pz 48 -1.192919 2 H s 71 -1.192919 3 H s 54 1.106182 2 H px 77 -1.106182 3 H px 5 1.008510 1 O s 30 0.852931 1 O d 0 49 -0.761357 2 H s 72 -0.761357 3 H s Vector 64 Occ=0.000000D+00 E= 3.872933D+00 Symmetry=b1 MO Center= 4.5D-13, -2.6D-16, 4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.024119 1 O px 48 -2.118515 2 H s 71 2.118515 3 H s 31 -1.514973 1 O d 1 54 -1.111562 2 H px 77 -1.111562 3 H px 57 -0.922761 2 H px 80 -0.922761 3 H px 69 0.753795 2 H d 2 92 -0.753795 3 H d 2 Vector 65 Occ=0.000000D+00 E= 3.926668D+00 Symmetry=b2 MO Center= 1.1D-13, 9.2D-17, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.811026 1 O py 55 -1.199514 2 H py 78 -1.199514 3 H py 29 0.749033 1 O d -1 52 0.681934 2 H py 75 0.681934 3 H py 60 0.539952 2 H d -2 83 -0.539952 3 H d -2 42 0.516330 1 O f -1 61 -0.414772 2 H d -1 Vector 66 Occ=0.000000D+00 E= 3.997980D+00 Symmetry=a2 MO Center= 6.2D-13, 3.7D-16, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.664253 2 H py 78 -1.664253 3 H py 28 -1.240120 1 O d -2 52 -0.879524 2 H py 75 0.879524 3 H py 66 -0.499064 2 H d -1 89 0.499064 3 H d -1 60 -0.480784 2 H d -2 83 -0.480784 3 H d -2 23 -0.306455 1 O d -2 Vector 67 Occ=0.000000D+00 E= 4.009775D+00 Symmetry=b2 MO Center= -6.9D-13, 1.3D-15, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.018884 1 O py 55 -1.444260 2 H py 78 -1.444260 3 H py 29 0.791457 1 O d -1 52 0.691085 2 H py 75 0.691085 3 H py 61 0.635863 2 H d -1 84 0.635863 3 H d -1 10 0.476248 1 O py 40 0.437616 1 O f -3 Vector 68 Occ=0.000000D+00 E= 4.021027D+00 Symmetry=a1 MO Center= -7.7D-15, -1.4D-15, 4.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.861582 1 O s 56 2.356637 2 H pz 79 2.356637 3 H pz 14 -1.637246 1 O pz 30 -1.515348 1 O d 0 48 -1.327818 2 H s 71 -1.327818 3 H s 5 1.237784 1 O s 32 1.140740 1 O d 2 49 -1.136394 2 H s Vector 69 Occ=0.000000D+00 E= 4.069712D+00 Symmetry=b1 MO Center= -3.2D-14, -3.1D-17, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.087599 1 O px 48 -3.466878 2 H s 71 3.466878 3 H s 49 -2.720683 2 H s 72 2.720683 3 H s 56 2.054358 2 H pz 79 -2.054358 3 H pz 9 1.434787 1 O px 59 0.947641 2 H pz 82 -0.947641 3 H pz Vector 70 Occ=0.000000D+00 E= 4.210428D+00 Symmetry=a1 MO Center= 1.3D-13, -2.7D-18, 2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.712785 1 O s 5 4.625273 1 O s 48 -4.113745 2 H s 71 -4.113745 3 H s 49 -3.780227 2 H s 72 -3.780227 3 H s 14 3.107616 1 O pz 54 2.597611 2 H px 77 -2.597611 3 H px 11 1.999770 1 O pz Vector 71 Occ=0.000000D+00 E= 4.352892D+00 Symmetry=b1 MO Center= -1.0D-13, 7.3D-18, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.614545 1 O px 48 -2.751112 2 H s 71 2.751112 3 H s 31 -1.553456 1 O d 1 54 -0.964038 2 H px 77 -0.964038 3 H px 51 0.742837 2 H px 74 0.742837 3 H px 56 0.730880 2 H pz 79 -0.730880 3 H pz Vector 72 Occ=0.000000D+00 E= 4.713411D+00 Symmetry=a2 MO Center= 1.4D-13, -8.1D-16, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.772793 1 O d -2 55 -1.670777 2 H py 78 1.670777 3 H py 41 1.329827 1 O f -2 28 0.866973 1 O d -2 60 0.865195 2 H d -2 83 0.865195 3 H d -2 61 0.762851 2 H d -1 84 -0.762851 3 H d -1 52 -0.408160 2 H py Vector 73 Occ=0.000000D+00 E= 4.735187D+00 Symmetry=b1 MO Center= 9.5D-14, 1.0D-15, 4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.740458 2 H s 71 -5.740458 3 H s 49 3.843724 2 H s 72 -3.843724 3 H s 54 -3.822722 2 H px 77 -3.822722 3 H px 9 -2.904101 1 O px 12 -2.685238 1 O px 26 1.513844 1 O d 1 56 -1.265302 2 H pz Vector 74 Occ=0.000000D+00 E= 4.809368D+00 Symmetry=b1 MO Center= -4.1D-14, -4.6D-17, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.040615 1 O px 49 -2.757485 2 H s 56 2.746839 2 H pz 72 2.757485 3 H s 79 -2.746839 3 H pz 48 -2.238465 2 H s 71 2.238465 3 H s 9 2.055522 1 O px 44 1.793993 1 O f 1 62 -0.964015 2 H d 0 Vector 75 Occ=0.000000D+00 E= 4.822287D+00 Symmetry=a1 MO Center= 5.2D-16, -1.2D-16, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.598772 1 O s 48 -3.564179 2 H s 71 -3.564179 3 H s 5 2.057883 1 O s 54 1.936778 2 H px 77 -1.936778 3 H px 49 -1.718536 2 H s 72 -1.718536 3 H s 14 1.680857 1 O pz 11 1.454850 1 O pz Vector 76 Occ=0.000000D+00 E= 5.013167D+00 Symmetry=b2 MO Center= -1.3D-13, -7.3D-17, 2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.844195 1 O py 10 1.832362 1 O py 55 -1.607146 2 H py 78 -1.607146 3 H py 24 1.175611 1 O d -1 40 0.909889 1 O f -3 60 0.875513 2 H d -2 83 -0.875513 3 H d -2 7 -0.735965 1 O py 29 0.697623 1 O d -1 Vector 77 Occ=0.000000D+00 E= 5.189351D+00 Symmetry=a1 MO Center= -4.1D-14, 1.9D-16, 5.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.840371 1 O s 48 -6.392972 2 H s 71 -6.392972 3 H s 14 3.571492 1 O pz 27 2.007019 1 O d 2 5 1.912880 1 O s 56 1.788900 2 H pz 79 1.788900 3 H pz 11 1.565291 1 O pz 32 1.498110 1 O d 2 Vector 78 Occ=0.000000D+00 E= 5.613972D+00 Symmetry=a1 MO Center= -4.0D-14, 4.8D-17, 1.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.628240 1 O s 48 -5.704764 2 H s 71 -5.704764 3 H s 14 4.542833 1 O pz 11 2.968941 1 O pz 54 1.980663 2 H px 77 -1.980663 3 H px 5 1.913303 1 O s 25 1.275718 1 O d 0 49 -1.162855 2 H s Vector 79 Occ=0.000000D+00 E= 5.955819D+00 Symmetry=b1 MO Center= 5.2D-14, 1.6D-16, -4.6D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -8.428405 2 H s 71 8.428405 3 H s 12 8.022045 1 O px 49 -4.155243 2 H s 72 4.155243 3 H s 9 3.419802 1 O px 31 -2.630057 1 O d 1 26 -2.189692 1 O d 1 54 1.991912 2 H px 77 1.991912 3 H px Vector 80 Occ=0.000000D+00 E= 6.131270D+00 Symmetry=b2 MO Center= -1.2D-15, -7.5D-19, -9.5D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.161503 1 O f -1 42 -0.719201 1 O f -1 33 -0.415447 1 O f -3 13 -0.378803 1 O py 29 -0.372145 1 O d -1 55 0.266832 2 H py 78 0.266832 3 H py 40 0.201258 1 O f -3 65 -0.191414 2 H d -2 88 0.191414 3 H d -2 Vector 81 Occ=0.000000D+00 E= 6.301992D+00 Symmetry=a1 MO Center= -1.5D-15, -2.2D-16, 4.5D-03, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.372082 1 O s 36 -0.934486 1 O f 0 14 0.883761 1 O pz 48 -0.832843 2 H s 71 -0.832843 3 H s 38 -0.718044 1 O f 2 5 0.406145 1 O s 54 0.400748 2 H px 77 -0.400748 3 H px 11 -0.387778 1 O pz Vector 82 Occ=0.000000D+00 E= 6.533723D+00 Symmetry=b2 MO Center= -4.4D-15, -1.6D-17, -1.5D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.066050 1 O d -1 33 0.883752 1 O f -3 19 -0.804171 1 O d -1 10 0.680567 1 O py 35 0.410046 1 O f -1 29 -0.396294 1 O d -1 60 0.385280 2 H d -2 83 -0.385280 3 H d -2 52 -0.330192 2 H py 75 -0.330192 3 H py Vector 83 Occ=0.000000D+00 E= 6.608884D+00 Symmetry=b2 MO Center= 6.3D-15, -2.1D-16, -6.3D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.562368 1 O py 19 -0.926630 1 O d -1 33 -0.842529 1 O f -3 55 -0.765146 2 H py 78 -0.765146 3 H py 24 0.613575 1 O d -1 40 0.528679 1 O f -3 58 -0.300849 2 H py 81 -0.300849 3 H py 65 0.292960 2 H d -2 Vector 84 Occ=0.000000D+00 E= 6.671320D+00 Symmetry=a1 MO Center= -1.1D-14, 7.4D-16, -1.3D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.331749 1 O d 0 20 -1.110259 1 O d 0 14 1.056724 1 O pz 4 0.679811 1 O s 56 -0.565962 2 H pz 79 -0.565962 3 H pz 32 -0.465332 1 O d 2 22 -0.457740 1 O d 2 11 0.452907 1 O pz 54 0.416259 2 H px Vector 85 Occ=0.000000D+00 E= 6.701443D+00 Symmetry=a2 MO Center= -4.2D-15, -5.9D-15, -6.4D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -1.317125 1 O d -2 18 1.237442 1 O d -2 55 0.979416 2 H py 78 -0.979416 3 H py 41 -0.572331 1 O f -2 65 -0.407025 2 H d -2 88 -0.407025 3 H d -2 28 -0.333317 1 O d -2 34 0.272811 1 O f -2 66 -0.247889 2 H d -1 Vector 86 Occ=0.000000D+00 E= 6.713885D+00 Symmetry=b1 MO Center= 2.0D-14, 5.4D-15, -4.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.019937 2 H s 71 -2.019937 3 H s 9 -1.687961 1 O px 26 1.104776 1 O d 1 39 1.020578 1 O f 3 12 -0.853360 1 O px 54 -0.848625 2 H px 77 -0.848625 3 H px 31 0.724829 1 O d 1 37 -0.719465 1 O f 1 Vector 87 Occ=0.000000D+00 E= 6.720691D+00 Symmetry=a2 MO Center= -4.5D-15, 4.4D-16, -7.6D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.309657 1 O f -2 23 0.952025 1 O d -2 52 -0.460980 2 H py 75 0.460980 3 H py 60 0.444841 2 H d -2 83 0.444841 3 H d -2 28 -0.439930 1 O d -2 61 0.367982 2 H d -1 84 -0.367982 3 H d -1 41 -0.307537 1 O f -2 Vector 88 Occ=0.000000D+00 E= 6.904276D+00 Symmetry=a1 MO Center= -3.6D-15, 8.3D-17, 1.2D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.342124 1 O pz 2 -0.893070 1 O s 38 0.895733 1 O f 2 48 -0.722688 2 H s 71 -0.722688 3 H s 36 -0.706370 1 O f 0 4 0.695026 1 O s 1 -0.669014 1 O s 56 -0.665829 2 H pz 79 -0.665829 3 H pz Vector 89 Occ=0.000000D+00 E= 7.271071D+00 Symmetry=a1 MO Center= 6.1D-13, 5.7D-17, -6.1D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.884312 1 O s 27 1.934301 1 O d 2 25 -1.417750 1 O d 0 48 -1.289370 2 H s 71 -1.289370 3 H s 22 -0.988934 1 O d 2 56 0.910499 2 H pz 79 0.910499 3 H pz 47 -0.846980 2 H s 70 -0.846980 3 H s Vector 90 Occ=0.000000D+00 E= 7.282862D+00 Symmetry=b1 MO Center= -6.2D-13, 8.9D-17, -2.3D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -3.094317 2 H s 71 3.094317 3 H s 12 2.936477 1 O px 26 -2.488436 1 O d 1 9 1.872511 1 O px 49 -1.279026 2 H s 72 1.279026 3 H s 37 -1.088359 1 O f 1 47 -1.085172 2 H s 70 1.085172 3 H s Vector 91 Occ=0.000000D+00 E= 8.123114D+00 Symmetry=b1 MO Center= -1.2D-14, 5.0D-17, 7.0D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.170502 2 H s 71 -5.170502 3 H s 9 -3.995968 1 O px 12 -3.189162 1 O px 54 -2.020205 2 H px 77 -2.020205 3 H px 56 -1.907035 2 H pz 79 1.907035 3 H pz 49 1.834446 2 H s 72 -1.834446 3 H s Vector 92 Occ=0.000000D+00 E= 1.460735D+01 Symmetry=a1 MO Center= 1.2D-14, -6.5D-18, 5.4D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 7.576382 1 O s 1 4.702938 1 O s 4 4.155842 1 O s 11 2.958301 1 O pz 48 -2.966184 2 H s 71 -2.966184 3 H s 3 -2.684298 1 O s 54 2.118801 2 H px 77 -2.118801 3 H px 56 1.831716 2 H pz center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.12291219 moments of inertia (a.u.) ------------------ 2.212811347685 0.000000000000 0.000000000000 0.000000000000 6.442396530952 0.000000000000 0.000000000000 0.000000000000 4.229585183267 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 0.704950 0.477359 0.477359 -0.249768 2 2 0 0 -3.369463 -3.783104 -3.783104 4.196746 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 -5.866121 -2.933060 -2.933060 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.922559 -3.453327 -3.453327 1.984094 Line search: step= 1.00 grad=-1.1D-03 hess= 5.0D-04 energy= -76.380323 mode=downhill new step= 1.11 predicted energy= -76.380329 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 1 -------- Geometry "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 -0.13282810 2 H 1.0000 0.76382146 0.00000000 0.45843595 3 H 1.0000 -0.76382146 0.00000000 0.45843595 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.1118974005 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.2754330742 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O aug-cc-pVTZ 14 46 5s4p3d2f H aug-cc-pVTZ 9 23 4s3p2d Symmetry analysis of basis -------------------------- a1 35 a2 12 b1 27 b2 18 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local 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 10.0 434 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 : 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 b2 Time after variat. SCF: 105.4 Time prior to 1st pass: 105.4 Grid_pts file = ./H2O_aug_VTZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.01 26014340 Stack Space remaining (MW): 78.64 78642604 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3803238341 -8.55D+01 4.32D-05 2.81D-05 115.9 d= 0,ls=0.0,diis 2 -76.3803266520 -2.82D-06 1.69D-05 4.98D-06 121.1 d= 0,ls=0.0,diis 3 -76.3803262127 4.39D-07 1.00D-05 1.03D-05 126.3 d= 0,ls=0.0,diis 4 -76.3803270793 -8.67D-07 4.71D-07 2.18D-08 131.0 Total DFT energy = -76.380327079340 One electron energy = -122.835873595213 Coulomb energy = 46.571654211628 Exchange-Corr. energy = -9.228005096278 Nuclear repulsion energy = 9.111897400523 Numeric. integr. density = 10.000001986438 Total iterative time = 25.7s 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=-1.876092D+01 Symmetry=a1 MO Center= -2.6D-17, -6.8D-20, -1.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.972685 1 O s 3 0.051677 1 O s Vector 2 Occ=2.000000D+00 E=-9.295647D-01 Symmetry=a1 MO Center= -2.2D-16, -8.9D-16, 7.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.483057 1 O s 4 0.271738 1 O s 3 0.141392 1 O s 47 0.095496 2 H s 70 0.095496 3 H s 11 0.081474 1 O pz 48 0.080287 2 H s 71 0.080287 3 H s 8 0.069797 1 O pz 5 0.032275 1 O s Vector 3 Occ=2.000000D+00 E=-4.825691D-01 Symmetry=b1 MO Center= 1.3D-16, -1.5D-16, 8.1D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.326516 1 O px 6 0.300626 1 O px 48 0.228386 2 H s 71 -0.228386 3 H s 47 0.148253 2 H s 70 -0.148253 3 H s 12 0.133194 1 O px 49 0.069159 2 H s 72 -0.069159 3 H s 56 -0.026343 2 H pz Vector 4 Occ=2.000000D+00 E=-3.426918D-01 Symmetry=a1 MO Center= -5.6D-16, -1.7D-16, -1.9D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 -0.362501 1 O pz 4 0.346180 1 O s 8 -0.319877 1 O pz 2 0.201564 1 O s 14 -0.198332 1 O pz 48 -0.175101 2 H s 71 -0.175101 3 H s 5 0.112956 1 O s 47 -0.086451 2 H s 70 -0.086451 3 H s Vector 5 Occ=2.000000D+00 E=-2.657696D-01 Symmetry=b2 MO Center= -1.1D-15, 7.2D-16, -8.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.430823 1 O py 7 0.363905 1 O py 13 0.314602 1 O py 16 0.057262 1 O py 55 0.032268 2 H py 78 0.032268 3 H py 58 0.027287 2 H py 81 0.027287 3 H py Vector 6 Occ=0.000000D+00 E=-3.486582D-02 Symmetry=a1 MO Center= 5.6D-16, -5.3D-16, 7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.417017 2 H s 73 0.417017 3 H s 4 -0.287441 1 O s 49 0.205537 2 H s 72 0.205537 3 H s 14 -0.155262 1 O pz 2 -0.151017 1 O s 5 -0.122243 1 O s 11 -0.117456 1 O pz 48 0.104455 2 H s Vector 7 Occ=0.000000D+00 E= 1.656255D-02 Symmetry=b1 MO Center= 3.4D-14, 1.4D-15, 7.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.384076 2 H s 73 -2.384076 3 H s 49 0.671144 2 H s 72 -0.671144 3 H s 15 -0.485772 1 O px 12 -0.332774 1 O px 48 0.153463 2 H s 71 -0.153463 3 H s 9 -0.136832 1 O px 6 -0.105028 1 O px Vector 8 Occ=0.000000D+00 E= 6.972866D-02 Symmetry=a1 MO Center= 3.3D-13, -4.2D-14, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.999721 1 O s 49 -2.051595 2 H s 72 -2.051595 3 H s 17 1.314056 1 O pz 4 1.194823 1 O s 50 -0.936732 2 H s 73 -0.936732 3 H s 57 0.607195 2 H px 80 -0.607195 3 H px 59 0.476820 2 H pz Vector 9 Occ=0.000000D+00 E= 8.703287D-02 Symmetry=b2 MO Center= 6.3D-18, 3.7D-14, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.469112 1 O py 58 -0.280170 2 H py 81 -0.280170 3 H py 10 -0.140834 1 O py 7 -0.133453 1 O py 29 0.117637 1 O d -1 13 -0.113352 1 O py 65 0.037692 2 H d -2 88 -0.037692 3 H d -2 Vector 10 Occ=0.000000D+00 E= 9.424246D-02 Symmetry=a1 MO Center= -1.0D-15, 5.1D-18, 2.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.406650 1 O s 17 -1.164475 1 O pz 4 0.595926 1 O s 50 -0.557707 2 H s 73 -0.557707 3 H s 57 0.450032 2 H px 80 -0.450032 3 H px 14 0.377960 1 O pz 59 0.379836 2 H pz 82 0.379836 3 H pz Vector 11 Occ=0.000000D+00 E= 1.036138D-01 Symmetry=b1 MO Center= -3.3D-13, 8.7D-30, 8.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 3.087321 2 H s 73 -3.087321 3 H s 49 2.143693 2 H s 72 -2.143693 3 H s 15 -1.585226 1 O px 57 -0.934641 2 H px 59 -0.934852 2 H pz 80 -0.934641 3 H px 82 0.934852 3 H pz 12 -0.550316 1 O px Vector 12 Occ=0.000000D+00 E= 1.423171D-01 Symmetry=b1 MO Center= 8.5D-15, 3.5D-29, -6.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.093829 1 O px 49 -2.572898 2 H s 72 2.572898 3 H s 50 -2.159996 2 H s 73 2.159996 3 H s 12 1.228309 1 O px 48 -0.852671 2 H s 71 0.852671 3 H s 31 -0.549337 1 O d 1 57 -0.126576 2 H px Vector 13 Occ=0.000000D+00 E= 1.603952D-01 Symmetry=a1 MO Center= -4.7D-15, 2.7D-16, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.668507 1 O s 49 -1.758339 2 H s 72 -1.758339 3 H s 59 1.017516 2 H pz 82 1.017516 3 H pz 57 -0.594282 2 H px 80 0.594282 3 H px 4 0.475820 1 O s 17 -0.461574 1 O pz 30 -0.427178 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.818768D-01 Symmetry=a2 MO Center= 1.3D-15, -1.3D-15, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.602997 2 H py 81 -1.602997 3 H py 28 -0.490550 1 O d -2 55 0.226270 2 H py 78 -0.226270 3 H py 65 -0.183420 2 H d -2 88 -0.183420 3 H d -2 66 -0.168712 2 H d -1 89 0.168712 3 H d -1 41 -0.071274 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.092484D-01 Symmetry=b2 MO Center= -9.0D-16, 5.0D-15, 2.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.027241 1 O py 58 -1.757897 2 H py 81 -1.757897 3 H py 13 1.540473 1 O py 29 0.412825 1 O d -1 55 -0.277502 2 H py 78 -0.277502 3 H py 65 0.251732 2 H d -2 88 -0.251732 3 H d -2 66 0.137465 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.125484D-01 Symmetry=a1 MO Center= -1.1D-14, 3.3D-17, -2.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.583631 1 O s 49 -3.860093 2 H s 72 -3.860093 3 H s 17 2.580894 1 O pz 14 2.072921 1 O pz 4 1.488987 1 O s 48 -1.131466 2 H s 71 -1.131466 3 H s 59 -0.697508 2 H pz 82 -0.697508 3 H pz Vector 17 Occ=0.000000D+00 E= 3.002018D-01 Symmetry=b1 MO Center= -3.9D-15, -1.0D-29, 3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 3.961961 2 H px 80 3.961961 3 H px 15 -3.499164 1 O px 49 -3.006174 2 H s 72 3.006174 3 H s 59 -1.824431 2 H pz 82 1.824431 3 H pz 12 -1.159773 1 O px 50 0.926664 2 H s 73 -0.926664 3 H s Vector 18 Occ=0.000000D+00 E= 3.127377D-01 Symmetry=a1 MO Center= -6.5D-14, 6.1D-16, 7.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.856864 1 O s 49 -4.967508 2 H s 72 -4.967508 3 H s 4 4.126460 1 O s 57 2.087562 2 H px 80 -2.087562 3 H px 59 1.766024 2 H pz 82 1.766024 3 H pz 50 -0.760702 2 H s 73 -0.760702 3 H s Vector 19 Occ=0.000000D+00 E= 3.259776D-01 Symmetry=b1 MO Center= -1.8D-13, -6.2D-17, 8.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 8.055305 2 H s 72 -8.055305 3 H s 57 -3.135119 2 H px 80 -3.135119 3 H px 59 -2.088002 2 H pz 82 2.088002 3 H pz 50 2.023680 2 H s 73 -2.023680 3 H s 15 -1.919901 1 O px 12 -1.662125 1 O px Vector 20 Occ=0.000000D+00 E= 4.543559D-01 Symmetry=b1 MO Center= -3.3D-13, -2.6D-16, -2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.802483 2 H s 72 -9.802483 3 H s 12 -3.820946 1 O px 15 -3.146021 1 O px 57 -2.423890 2 H px 80 -2.423890 3 H px 48 2.039286 2 H s 71 -2.039286 3 H s 31 2.014681 1 O d 1 50 1.549620 2 H s Vector 21 Occ=0.000000D+00 E= 4.975859D-01 Symmetry=a1 MO Center= 1.6D-13, 1.5D-15, 6.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.956556 1 O s 49 -4.439548 2 H s 72 -4.439548 3 H s 4 1.694902 1 O s 32 1.199819 1 O d 2 59 1.131751 2 H pz 82 1.131751 3 H pz 17 0.903668 1 O pz 30 -0.907983 1 O d 0 14 -0.855134 1 O pz Vector 22 Occ=0.000000D+00 E= 5.488210D-01 Symmetry=a1 MO Center= 9.3D-14, -2.0D-16, -3.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.261403 1 O s 49 -2.067757 2 H s 72 -2.067757 3 H s 14 2.003527 1 O pz 17 1.898630 1 O pz 30 1.599067 1 O d 0 4 1.094310 1 O s 59 -0.993248 2 H pz 82 -0.993248 3 H pz 57 0.624405 2 H px Vector 23 Occ=0.000000D+00 E= 5.700472D-01 Symmetry=b2 MO Center= -8.4D-12, -2.3D-15, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.535909 1 O py 13 1.388228 1 O py 29 1.343701 1 O d -1 58 -1.345540 2 H py 81 -1.345540 3 H py 66 0.389111 2 H d -1 89 0.389111 3 H d -1 55 -0.324394 2 H py 78 -0.324394 3 H py 65 0.193877 2 H d -2 Vector 24 Occ=0.000000D+00 E= 5.703549D-01 Symmetry=a2 MO Center= 8.4D-12, -1.1D-15, 2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.944738 1 O d -2 58 -1.706860 2 H py 81 1.706860 3 H py 65 0.588674 2 H d -2 88 0.588674 3 H d -2 55 -0.511356 2 H py 78 0.511356 3 H py 66 0.420477 2 H d -1 89 -0.420477 3 H d -1 41 0.220391 1 O f -2 Vector 25 Occ=0.000000D+00 E= 6.569535D-01 Symmetry=a1 MO Center= 1.6D-13, -7.9D-16, 8.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.548926 1 O s 48 2.195277 2 H s 71 2.195277 3 H s 49 -2.088714 2 H s 72 -2.088714 3 H s 4 -1.292852 1 O s 32 -1.232414 1 O d 2 30 0.710166 1 O d 0 17 0.705308 1 O pz 57 0.648836 2 H px Vector 26 Occ=0.000000D+00 E= 6.864920D-01 Symmetry=b2 MO Center= -6.6D-14, -1.2D-16, 5.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.980277 1 O py 58 -1.531313 2 H py 81 -1.531313 3 H py 29 1.326242 1 O d -1 65 0.993821 2 H d -2 88 -0.993821 3 H d -2 16 0.847199 1 O py 55 -0.605243 2 H py 78 -0.605243 3 H py 10 -0.414581 1 O py Vector 27 Occ=0.000000D+00 E= 7.033206D-01 Symmetry=a1 MO Center= 4.0D-13, 7.4D-16, -6.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.730781 1 O s 4 8.896052 1 O s 14 6.393223 1 O pz 49 -5.700530 2 H s 72 -5.700530 3 H s 48 -4.508533 2 H s 71 -4.508533 3 H s 54 1.472554 2 H px 77 -1.472554 3 H px 17 1.266531 1 O pz Vector 28 Occ=0.000000D+00 E= 7.379038D-01 Symmetry=b2 MO Center= 1.0D-14, -3.5D-15, 1.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.392126 1 O py 29 -0.742115 1 O d -1 66 0.668239 2 H d -1 89 0.668239 3 H d -1 10 -0.392251 1 O py 58 -0.338177 2 H py 81 -0.338177 3 H py 65 -0.324521 2 H d -2 88 0.324521 3 H d -2 7 -0.158875 1 O py Vector 29 Occ=0.000000D+00 E= 7.393397D-01 Symmetry=b1 MO Center= -1.0D-13, -1.5D-15, 6.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.110662 2 H s 71 -2.110662 3 H s 49 -2.049242 2 H s 72 2.049242 3 H s 31 1.691740 1 O d 1 12 -0.933917 1 O px 59 0.723532 2 H pz 82 -0.723532 3 H pz 57 0.435127 2 H px 80 0.435127 3 H px Vector 30 Occ=0.000000D+00 E= 7.677818D-01 Symmetry=a2 MO Center= -9.1D-14, -9.3D-15, 5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.920498 2 H d -1 89 -0.920498 3 H d -1 58 -0.636093 2 H py 81 0.636093 3 H py 65 0.467487 2 H d -2 88 0.467487 3 H d -2 28 0.201210 1 O d -2 23 0.116398 1 O d -2 41 0.035329 1 O f -2 Vector 31 Occ=0.000000D+00 E= 7.889253D-01 Symmetry=b1 MO Center= -7.4D-13, 1.1D-14, 5.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.894897 1 O px 15 3.243264 1 O px 49 -3.076067 2 H s 72 3.076067 3 H s 59 2.827179 2 H pz 82 -2.827179 3 H pz 48 -2.150567 2 H s 71 2.150567 3 H s 57 -1.541469 2 H px 80 -1.541469 3 H px Vector 32 Occ=0.000000D+00 E= 7.948352D-01 Symmetry=a1 MO Center= -3.6D-13, -5.4D-16, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.251591 1 O s 49 -2.643352 2 H s 72 -2.643352 3 H s 48 2.290329 2 H s 71 2.290329 3 H s 32 -1.714950 1 O d 2 30 -1.101425 1 O d 0 57 1.057578 2 H px 80 -1.057578 3 H px 14 -0.951562 1 O pz Vector 33 Occ=0.000000D+00 E= 8.565443D-01 Symmetry=a1 MO Center= -9.6D-12, 1.1D-15, 8.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.760742 1 O s 5 4.947168 1 O s 49 -4.316972 2 H s 72 -4.316972 3 H s 59 1.930787 2 H pz 82 1.930787 3 H pz 57 1.880301 2 H px 80 -1.880301 3 H px 14 -1.252965 1 O pz 68 1.113245 2 H d 1 Vector 34 Occ=0.000000D+00 E= 8.629284D-01 Symmetry=b1 MO Center= 1.0D-11, -3.0D-16, 5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.854257 2 H s 72 -7.854257 3 H s 57 -3.887278 2 H px 80 -3.887278 3 H px 31 -2.197630 1 O d 1 48 -1.887979 2 H s 71 1.887979 3 H s 12 1.532861 1 O px 69 1.301731 2 H d 2 92 -1.301731 3 H d 2 Vector 35 Occ=0.000000D+00 E= 8.869514D-01 Symmetry=b2 MO Center= 4.0D-14, 3.3D-15, 4.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.800596 2 H d -1 89 0.800596 3 H d -1 29 -0.700984 1 O d -1 13 0.531048 1 O py 65 0.497947 2 H d -2 88 -0.497947 3 H d -2 58 -0.452145 2 H py 81 -0.452145 3 H py 10 0.433691 1 O py 16 0.392123 1 O py Vector 36 Occ=0.000000D+00 E= 9.666046D-01 Symmetry=b1 MO Center= -3.7D-14, 3.4D-16, 3.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.708297 1 O d 1 49 -1.524576 2 H s 72 1.524576 3 H s 48 1.493655 2 H s 71 -1.493655 3 H s 68 -1.044178 2 H d 1 91 -1.044178 3 H d 1 67 -0.964550 2 H d 0 90 0.964550 3 H d 0 12 0.455923 1 O px Vector 37 Occ=0.000000D+00 E= 1.015251D+00 Symmetry=a1 MO Center= -1.3D-12, 3.0D-16, 5.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.590054 1 O s 48 -1.214939 2 H s 71 -1.214939 3 H s 69 1.023050 2 H d 2 92 1.023050 3 H d 2 5 0.918176 1 O s 67 -0.828420 2 H d 0 90 -0.828420 3 H d 0 57 -0.621926 2 H px 80 0.621926 3 H px Vector 38 Occ=0.000000D+00 E= 1.027621D+00 Symmetry=a2 MO Center= 4.1D-14, -1.3D-15, 4.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -1.345864 2 H d -2 88 -1.345864 3 H d -2 28 1.241549 1 O d -2 66 0.670772 2 H d -1 89 -0.670772 3 H d -1 58 0.431750 2 H py 81 -0.431750 3 H py 55 -0.076864 2 H py 78 0.076864 3 H py 23 -0.069991 1 O d -2 Vector 39 Occ=0.000000D+00 E= 1.080543D+00 Symmetry=b1 MO Center= 1.7D-12, 1.3D-15, -1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 11.785388 1 O px 49 -10.795281 2 H s 72 10.795281 3 H s 48 -8.696083 2 H s 71 8.696083 3 H s 31 -4.929516 1 O d 1 57 2.647854 2 H px 80 2.647854 3 H px 15 2.255783 1 O px 54 1.687446 2 H px Vector 40 Occ=0.000000D+00 E= 1.289538D+00 Symmetry=a2 MO Center= 8.1D-13, 1.7D-15, 2.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.765092 1 O d -2 55 -2.196868 2 H py 78 2.196868 3 H py 58 -1.308509 2 H py 81 1.308509 3 H py 66 1.033889 2 H d -1 89 -1.033889 3 H d -1 65 0.843126 2 H d -2 88 0.843126 3 H d -2 41 0.326613 1 O f -2 Vector 41 Occ=0.000000D+00 E= 1.321956D+00 Symmetry=a1 MO Center= 3.1D-13, 4.6D-16, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.028231 1 O pz 30 2.697006 1 O d 0 4 -2.601754 1 O s 56 -2.161034 2 H pz 79 -2.161034 3 H pz 32 -2.045755 1 O d 2 5 -2.000849 1 O s 49 1.567390 2 H s 72 1.567390 3 H s 59 -1.240582 2 H pz Vector 42 Occ=0.000000D+00 E= 1.347686D+00 Symmetry=b2 MO Center= -7.4D-13, -1.0D-15, 3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.179039 1 O py 55 -2.226433 2 H py 78 -2.226433 3 H py 29 2.086351 1 O d -1 58 -1.391666 2 H py 81 -1.391666 3 H py 65 1.116161 2 H d -2 88 -1.116161 3 H d -2 16 0.865664 1 O py 66 0.790845 2 H d -1 Vector 43 Occ=0.000000D+00 E= 1.529858D+00 Symmetry=a1 MO Center= -1.0D-13, 2.9D-16, 7.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 15.483741 1 O s 5 9.539682 1 O s 49 -6.882988 2 H s 72 -6.882988 3 H s 14 6.310532 1 O pz 48 -5.953655 2 H s 71 -5.953655 3 H s 54 2.846752 2 H px 77 -2.846752 3 H px 17 1.521645 1 O pz Vector 44 Occ=0.000000D+00 E= 1.577544D+00 Symmetry=b1 MO Center= -3.4D-13, 1.9D-16, 5.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.643343 1 O px 48 -4.062958 2 H s 71 4.062958 3 H s 49 -2.835827 2 H s 72 2.835827 3 H s 56 2.557057 2 H pz 79 -2.557057 3 H pz 15 2.098323 1 O px 59 2.070147 2 H pz 82 -2.070147 3 H pz Vector 45 Occ=0.000000D+00 E= 1.687982D+00 Symmetry=b1 MO Center= -2.7D-14, -3.3D-16, 4.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.200470 2 H s 72 -4.200470 3 H s 12 4.022613 1 O px 48 -2.510050 2 H s 71 2.510050 3 H s 31 -2.027831 1 O d 1 57 -1.920490 2 H px 80 -1.920490 3 H px 54 -1.700365 2 H px 77 -1.700365 3 H px Vector 46 Occ=0.000000D+00 E= 1.805405D+00 Symmetry=a1 MO Center= -6.1D-14, -4.3D-16, 1.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -1.323277 2 H s 72 -1.323277 3 H s 5 1.291132 1 O s 14 -1.156360 1 O pz 2 0.900610 1 O s 48 0.893844 2 H s 71 0.893844 3 H s 68 0.699450 2 H d 1 91 -0.699450 3 H d 1 45 0.648116 1 O f 2 Vector 47 Occ=0.000000D+00 E= 1.932079D+00 Symmetry=b2 MO Center= -1.1D-14, -1.2D-15, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.994797 1 O d -1 40 -0.720324 1 O f -3 29 -0.610975 1 O d -1 16 -0.355883 1 O py 65 0.288692 2 H d -2 88 -0.288692 3 H d -2 13 0.246589 1 O py 58 0.194285 2 H py 81 0.194285 3 H py 66 0.087863 2 H d -1 Vector 48 Occ=0.000000D+00 E= 1.987921D+00 Symmetry=a2 MO Center= 6.7D-15, -1.5D-15, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -0.895704 1 O f -2 23 0.870301 1 O d -2 28 -0.833333 1 O d -2 65 0.261692 2 H d -2 88 0.261692 3 H d -2 66 0.221779 2 H d -1 89 -0.221779 3 H d -1 58 0.144142 2 H py 81 -0.144142 3 H py 55 0.120894 2 H py Vector 49 Occ=0.000000D+00 E= 2.009700D+00 Symmetry=a1 MO Center= 3.0D-14, 7.0D-17, -3.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.600630 1 O s 48 -6.642575 2 H s 71 -6.642575 3 H s 14 4.684596 1 O pz 5 1.927095 1 O s 54 1.366160 2 H px 77 -1.366160 3 H px 56 1.200747 2 H pz 79 1.200747 3 H pz 32 1.186479 1 O d 2 Vector 50 Occ=0.000000D+00 E= 2.065098D+00 Symmetry=a1 MO Center= 6.4D-14, 5.9D-16, -1.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.385969 1 O s 5 4.729128 1 O s 49 -3.880108 2 H s 72 -3.880108 3 H s 14 3.215946 1 O pz 48 -2.867412 2 H s 71 -2.867412 3 H s 54 2.277485 2 H px 77 -2.277485 3 H px 57 1.271104 2 H px Vector 51 Occ=0.000000D+00 E= 2.111037D+00 Symmetry=b2 MO Center= -1.2D-14, 1.1D-16, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.294489 1 O f -1 29 1.102109 1 O d -1 13 0.847183 1 O py 55 -0.517592 2 H py 78 -0.517592 3 H py 65 0.381914 2 H d -2 88 -0.381914 3 H d -2 66 -0.379379 2 H d -1 89 -0.379379 3 H d -1 58 -0.200504 2 H py Vector 52 Occ=0.000000D+00 E= 2.120120D+00 Symmetry=b1 MO Center= 4.3D-14, 6.3D-17, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.203068 2 H s 72 -4.203068 3 H s 31 -1.919996 1 O d 1 54 -1.830345 2 H px 77 -1.830345 3 H px 57 -1.702648 2 H px 80 -1.702648 3 H px 9 -1.268472 1 O px 56 -1.230180 2 H pz 79 1.230180 3 H pz Vector 53 Occ=0.000000D+00 E= 2.160734D+00 Symmetry=a1 MO Center= 6.7D-14, 5.0D-16, -1.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 11.753413 1 O s 48 -8.069008 2 H s 71 -8.069008 3 H s 14 5.581030 1 O pz 32 2.088352 1 O d 2 5 1.709851 1 O s 54 1.563121 2 H px 77 -1.563121 3 H px 56 1.149751 2 H pz 79 1.149751 3 H pz Vector 54 Occ=0.000000D+00 E= 2.368521D+00 Symmetry=b1 MO Center= 4.1D-14, 7.5D-16, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 13.731652 1 O px 48 -11.731752 2 H s 71 11.731752 3 H s 49 -8.307528 2 H s 72 8.307528 3 H s 31 -4.130571 1 O d 1 56 2.407631 2 H pz 79 -2.407631 3 H pz 54 2.243777 2 H px 77 2.243777 3 H px Vector 55 Occ=0.000000D+00 E= 2.378226D+00 Symmetry=b2 MO Center= 8.3D-14, -2.3D-15, -7.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.770047 1 O py 55 -2.427214 2 H py 78 -2.427214 3 H py 40 1.497046 1 O f -3 29 1.312470 1 O d -1 24 1.070963 1 O d -1 58 -0.931976 2 H py 81 -0.931976 3 H py 65 0.749755 2 H d -2 88 -0.749755 3 H d -2 Vector 56 Occ=0.000000D+00 E= 2.419612D+00 Symmetry=a1 MO Center= -1.0D-13, 2.9D-15, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.930354 1 O s 14 -2.775091 1 O pz 56 2.401929 2 H pz 79 2.401929 3 H pz 30 -1.682847 1 O d 0 48 -1.234639 2 H s 71 -1.234639 3 H s 25 -1.159766 1 O d 0 27 1.050203 1 O d 2 49 -1.020483 2 H s Vector 57 Occ=0.000000D+00 E= 2.514128D+00 Symmetry=b1 MO Center= 1.8D-14, 1.9D-16, -1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.228612 2 H s 71 -4.228612 3 H s 54 -2.685451 2 H px 77 -2.685451 3 H px 31 2.086839 1 O d 1 44 1.903119 1 O f 1 56 1.172187 2 H pz 79 -1.172187 3 H pz 49 1.150340 2 H s 72 -1.150340 3 H s Vector 58 Occ=0.000000D+00 E= 2.555169D+00 Symmetry=a2 MO Center= -1.6D-13, -2.9D-16, 4.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.696403 2 H py 78 -2.696403 3 H py 28 -1.974104 1 O d -2 41 -1.698691 1 O f -2 23 -1.365499 1 O d -2 65 -0.922627 2 H d -2 88 -0.922627 3 H d -2 58 0.903719 2 H py 81 -0.903719 3 H py 66 -0.715561 2 H d -1 Vector 59 Occ=0.000000D+00 E= 3.241043D+00 Symmetry=b1 MO Center= -4.6D-14, -7.6D-17, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.037899 2 H s 71 -2.037899 3 H s 12 -1.697282 1 O px 49 -1.025212 2 H s 72 1.025212 3 H s 47 -0.950586 2 H s 70 0.950586 3 H s 56 -0.806803 2 H pz 79 0.806803 3 H pz 44 -0.699010 1 O f 1 Vector 60 Occ=0.000000D+00 E= 3.334957D+00 Symmetry=a1 MO Center= 8.5D-14, -3.0D-17, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.867453 1 O s 49 -1.144203 2 H s 72 -1.144203 3 H s 47 -1.001004 2 H s 70 -1.001004 3 H s 45 0.851456 1 O f 2 32 0.720263 1 O d 2 30 -0.711999 1 O d 0 43 -0.574839 1 O f 0 54 -0.524867 2 H px Vector 61 Occ=0.000000D+00 E= 3.553651D+00 Symmetry=b2 MO Center= 4.8D-16, 1.2D-16, 8.3D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.998544 1 O py 10 -0.997753 1 O py 61 0.340234 2 H d -1 84 0.340234 3 H d -1 60 0.324420 2 H d -2 83 -0.324420 3 H d -2 65 -0.286592 2 H d -2 88 0.286592 3 H d -2 16 -0.249320 1 O py 66 -0.243396 2 H d -1 Vector 62 Occ=0.000000D+00 E= 3.648156D+00 Symmetry=a2 MO Center= -3.5D-14, -8.7D-17, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.630079 2 H d -1 84 -0.630079 3 H d -1 60 -0.443529 2 H d -2 83 -0.443529 3 H d -2 65 0.411842 2 H d -2 88 0.411842 3 H d -2 52 0.300770 2 H py 75 -0.300770 3 H py 66 -0.268726 2 H d -1 89 0.268726 3 H d -1 Vector 63 Occ=0.000000D+00 E= 3.804447D+00 Symmetry=a1 MO Center= -3.0D-13, -7.2D-17, 3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.254669 1 O s 14 1.850635 1 O pz 48 -1.159825 2 H s 71 -1.159825 3 H s 54 1.114207 2 H px 77 -1.114207 3 H px 5 0.987777 1 O s 30 0.879397 1 O d 0 49 -0.737860 2 H s 72 -0.737860 3 H s Vector 64 Occ=0.000000D+00 E= 3.875781D+00 Symmetry=b1 MO Center= 3.7D-13, -4.0D-16, 4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.921052 1 O px 48 -2.015691 2 H s 71 2.015691 3 H s 31 -1.487997 1 O d 1 54 -1.156398 2 H px 77 -1.156398 3 H px 57 -0.939213 2 H px 80 -0.939213 3 H px 49 0.810881 2 H s 72 -0.810881 3 H s Vector 65 Occ=0.000000D+00 E= 3.921619D+00 Symmetry=b2 MO Center= 1.2D-13, 1.2D-16, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.795147 1 O py 55 -1.187472 2 H py 78 -1.187472 3 H py 29 0.744150 1 O d -1 52 0.671347 2 H py 75 0.671347 3 H py 60 0.544543 2 H d -2 83 -0.544543 3 H d -2 42 0.522454 1 O f -1 61 -0.421051 2 H d -1 Vector 66 Occ=0.000000D+00 E= 3.997740D+00 Symmetry=a2 MO Center= 2.6D-13, 3.9D-16, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.655958 2 H py 78 -1.655958 3 H py 28 -1.230369 1 O d -2 52 -0.878396 2 H py 75 0.878396 3 H py 66 -0.499272 2 H d -1 89 0.499272 3 H d -1 60 -0.481617 2 H d -2 83 -0.481617 3 H d -2 23 -0.300301 1 O d -2 Vector 67 Occ=0.000000D+00 E= 4.010745D+00 Symmetry=b2 MO Center= -3.3D-13, 2.3D-15, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.034125 1 O py 55 -1.456943 2 H py 78 -1.456943 3 H py 29 0.799012 1 O d -1 52 0.699995 2 H py 75 0.699995 3 H py 61 0.631006 2 H d -1 84 0.631006 3 H d -1 10 0.482681 1 O py 40 0.432417 1 O f -3 Vector 68 Occ=0.000000D+00 E= 4.016995D+00 Symmetry=a1 MO Center= 1.0D-14, -2.4D-15, 4.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.985804 1 O s 56 2.356856 2 H pz 79 2.356856 3 H pz 14 -1.557447 1 O pz 30 -1.486169 1 O d 0 48 -1.383419 2 H s 71 -1.383419 3 H s 5 1.286341 1 O s 49 -1.176291 2 H s 72 -1.176291 3 H s Vector 69 Occ=0.000000D+00 E= 4.071814D+00 Symmetry=b1 MO Center= -3.6D-14, 4.0D-18, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.115191 1 O px 48 -3.463950 2 H s 71 3.463950 3 H s 49 -2.677095 2 H s 72 2.677095 3 H s 56 2.056206 2 H pz 79 -2.056206 3 H pz 9 1.411352 1 O px 59 0.957323 2 H pz 82 -0.957323 3 H pz Vector 70 Occ=0.000000D+00 E= 4.213309D+00 Symmetry=a1 MO Center= -1.5D-13, 3.4D-17, 2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.691003 1 O s 5 4.619793 1 O s 48 -4.105489 2 H s 71 -4.105489 3 H s 49 -3.774805 2 H s 72 -3.774805 3 H s 14 3.112833 1 O pz 54 2.588917 2 H px 77 -2.588917 3 H px 11 2.004597 1 O pz Vector 71 Occ=0.000000D+00 E= 4.356434D+00 Symmetry=b1 MO Center= 2.6D-14, 4.1D-17, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.638976 1 O px 48 -2.798185 2 H s 71 2.798185 3 H s 31 -1.564916 1 O d 1 54 -0.930264 2 H px 77 -0.930264 3 H px 51 0.745118 2 H px 56 0.742410 2 H pz 74 0.745118 3 H px 79 -0.742410 3 H pz Vector 72 Occ=0.000000D+00 E= 4.713257D+00 Symmetry=a2 MO Center= 1.3D-13, -9.6D-16, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.770587 1 O d -2 55 -1.678022 2 H py 78 1.678022 3 H py 41 1.332706 1 O f -2 28 0.868958 1 O d -2 60 0.861196 2 H d -2 83 0.861196 3 H d -2 61 0.768771 2 H d -1 84 -0.768771 3 H d -1 52 -0.406019 2 H py Vector 73 Occ=0.000000D+00 E= 4.741747D+00 Symmetry=b1 MO Center= -2.1D-14, 1.1D-15, 4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.835484 2 H s 71 -5.835484 3 H s 49 3.965093 2 H s 72 -3.965093 3 H s 54 -3.858369 2 H px 77 -3.858369 3 H px 9 -2.979749 1 O px 12 -2.750086 1 O px 26 1.491483 1 O d 1 56 -1.370007 2 H pz Vector 74 Occ=0.000000D+00 E= 4.805812D+00 Symmetry=b1 MO Center= 2.4D-13, 1.1D-17, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.949917 1 O px 56 2.713912 2 H pz 79 -2.713912 3 H pz 49 -2.639074 2 H s 72 2.639074 3 H s 48 -2.060154 2 H s 71 2.060154 3 H s 9 1.971401 1 O px 44 1.790093 1 O f 1 62 -0.976336 2 H d 0 Vector 75 Occ=0.000000D+00 E= 4.823762D+00 Symmetry=a1 MO Center= 4.2D-15, -1.8D-16, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.455578 1 O s 48 -3.482733 2 H s 71 -3.482733 3 H s 5 2.031601 1 O s 54 1.927691 2 H px 77 -1.927691 3 H px 49 -1.701194 2 H s 72 -1.701194 3 H s 14 1.661957 1 O pz 11 1.455830 1 O pz Vector 76 Occ=0.000000D+00 E= 5.016384D+00 Symmetry=b2 MO Center= -1.1D-13, -1.1D-16, 2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.833415 1 O py 13 1.841779 1 O py 55 -1.605772 2 H py 78 -1.605772 3 H py 24 1.184132 1 O d -1 40 0.903586 1 O f -3 60 0.875767 2 H d -2 83 -0.875767 3 H d -2 7 -0.735382 1 O py 29 0.701232 1 O d -1 Vector 77 Occ=0.000000D+00 E= 5.184997D+00 Symmetry=a1 MO Center= -5.8D-14, 2.9D-16, 5.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.914477 1 O s 48 -6.429302 2 H s 71 -6.429302 3 H s 14 3.603100 1 O pz 27 2.005034 1 O d 2 5 1.947304 1 O s 56 1.816820 2 H pz 79 1.816820 3 H pz 11 1.581037 1 O pz 32 1.482794 1 O d 2 Vector 78 Occ=0.000000D+00 E= 5.618266D+00 Symmetry=a1 MO Center= -5.4D-14, 3.8D-17, 1.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.645983 1 O s 48 -5.726238 2 H s 71 -5.726238 3 H s 14 4.568314 1 O pz 11 2.972284 1 O pz 54 1.962773 2 H px 77 -1.962773 3 H px 5 1.898697 1 O s 25 1.276798 1 O d 0 49 -1.146840 2 H s Vector 79 Occ=0.000000D+00 E= 5.953605D+00 Symmetry=b1 MO Center= -1.3D-14, 1.7D-16, -4.7D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -8.403696 2 H s 71 8.403696 3 H s 12 7.970483 1 O px 49 -4.157456 2 H s 72 4.157456 3 H s 9 3.413699 1 O px 31 -2.622810 1 O d 1 26 -2.193295 1 O d 1 54 1.978556 2 H px 77 1.978556 3 H px Vector 80 Occ=0.000000D+00 E= 6.131524D+00 Symmetry=b2 MO Center= -1.2D-15, -1.1D-16, -9.7D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.157266 1 O f -1 42 -0.717451 1 O f -1 33 -0.427850 1 O f -3 13 -0.370854 1 O py 29 -0.368470 1 O d -1 55 0.262918 2 H py 78 0.262918 3 H py 40 0.208064 1 O f -3 65 -0.190447 2 H d -2 88 0.190447 3 H d -2 Vector 81 Occ=0.000000D+00 E= 6.307993D+00 Symmetry=a1 MO Center= -2.2D-15, -2.2D-16, 6.2D-03, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.318622 1 O s 36 -0.930819 1 O f 0 14 0.853337 1 O pz 48 -0.795539 2 H s 71 -0.795539 3 H s 38 -0.717946 1 O f 2 5 0.406989 1 O s 11 -0.408253 1 O pz 25 -0.394093 1 O d 0 54 0.395204 2 H px Vector 82 Occ=0.000000D+00 E= 6.534192D+00 Symmetry=b2 MO Center= -4.0D-15, 2.7D-17, -1.5D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.060381 1 O d -1 33 0.894357 1 O f -3 19 -0.787109 1 O d -1 10 0.686537 1 O py 35 0.422406 1 O f -1 29 -0.399476 1 O d -1 60 0.388854 2 H d -2 83 -0.388854 3 H d -2 52 -0.335985 2 H py 75 -0.335985 3 H py Vector 83 Occ=0.000000D+00 E= 6.608778D+00 Symmetry=b2 MO Center= 6.8D-15, -2.5D-16, -6.6D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.564178 1 O py 19 -0.941642 1 O d -1 33 -0.823530 1 O f -3 55 -0.769389 2 H py 78 -0.769389 3 H py 24 0.633266 1 O d -1 40 0.522654 1 O f -3 58 -0.298294 2 H py 81 -0.298294 3 H py 65 0.292648 2 H d -2 Vector 84 Occ=0.000000D+00 E= 6.675623D+00 Symmetry=a1 MO Center= 4.8D-15, 7.0D-16, -1.3D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.337525 1 O d 0 20 -1.108382 1 O d 0 14 1.045026 1 O pz 4 0.650920 1 O s 56 -0.569711 2 H pz 79 -0.569711 3 H pz 32 -0.468462 1 O d 2 22 -0.459922 1 O d 2 11 0.451078 1 O pz 54 0.410569 2 H px Vector 85 Occ=0.000000D+00 E= 6.700776D+00 Symmetry=a2 MO Center= -4.1D-15, -7.4D-15, -7.3D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -1.358528 1 O d -2 18 1.248620 1 O d -2 55 0.975486 2 H py 78 -0.975486 3 H py 41 -0.557406 1 O f -2 65 -0.401810 2 H d -2 88 -0.401810 3 H d -2 28 -0.309681 1 O d -2 66 -0.245939 2 H d -1 89 0.245939 3 H d -1 Vector 86 Occ=0.000000D+00 E= 6.707076D+00 Symmetry=b1 MO Center= 1.3D-14, 7.4D-15, -4.5D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.011592 2 H s 71 -2.011592 3 H s 9 -1.680664 1 O px 26 1.094786 1 O d 1 39 1.022432 1 O f 3 12 -0.843120 1 O px 54 -0.841499 2 H px 77 -0.841499 3 H px 31 0.719432 1 O d 1 37 -0.717788 1 O f 1 Vector 87 Occ=0.000000D+00 E= 6.722856D+00 Symmetry=a2 MO Center= -6.3D-15, 4.9D-17, -7.0D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.321927 1 O f -2 23 0.887923 1 O d -2 52 -0.461283 2 H py 75 0.461283 3 H py 28 -0.456640 1 O d -2 60 0.440542 2 H d -2 83 0.440542 3 H d -2 61 0.366762 2 H d -1 84 -0.366762 3 H d -1 41 -0.333874 1 O f -2 Vector 88 Occ=0.000000D+00 E= 6.904220D+00 Symmetry=a1 MO Center= -1.4D-14, 1.0D-16, 1.0D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.363729 1 O pz 38 0.892981 1 O f 2 2 -0.886163 1 O s 48 -0.723113 2 H s 71 -0.723113 3 H s 36 -0.706610 1 O f 0 4 0.696354 1 O s 56 -0.675542 2 H pz 79 -0.675542 3 H pz 1 -0.664704 1 O s Vector 89 Occ=0.000000D+00 E= 7.266094D+00 Symmetry=a1 MO Center= 2.6D-13, 3.3D-18, -6.3D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.895117 1 O s 27 1.933932 1 O d 2 25 -1.426010 1 O d 0 48 -1.298570 2 H s 71 -1.298570 3 H s 22 -0.985265 1 O d 2 56 0.912580 2 H pz 79 0.912580 3 H pz 47 -0.838027 2 H s 70 -0.838027 3 H s Vector 90 Occ=0.000000D+00 E= 7.287574D+00 Symmetry=b1 MO Center= -2.7D-13, 9.2D-17, -2.5D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -3.085375 2 H s 71 3.085375 3 H s 12 2.933381 1 O px 26 -2.489987 1 O d 1 9 1.869088 1 O px 49 -1.286264 2 H s 72 1.286264 3 H s 47 -1.094835 2 H s 70 1.094835 3 H s 37 -1.086123 1 O f 1 Vector 91 Occ=0.000000D+00 E= 8.128913D+00 Symmetry=b1 MO Center= 1.6D-14, 4.5D-17, 6.9D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.160743 2 H s 71 -5.160743 3 H s 9 -3.987393 1 O px 12 -3.155067 1 O px 54 -2.021962 2 H px 77 -2.021962 3 H px 56 -1.912938 2 H pz 79 1.912938 3 H pz 49 1.838655 2 H s 72 -1.838655 3 H s Vector 92 Occ=0.000000D+00 E= 1.461627D+01 Symmetry=a1 MO Center= -1.8D-14, -1.4D-17, 5.3D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 7.584101 1 O s 1 4.706935 1 O s 4 4.132245 1 O s 11 2.971729 1 O pz 48 -2.951690 2 H s 71 -2.951690 3 H s 3 -2.683267 1 O s 54 2.104717 2 H px 77 -2.104717 3 H px 56 1.841904 2 H pz center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.12596317 moments of inertia (a.u.) ------------------ 2.234757132346 0.000000000000 0.000000000000 0.000000000000 6.434246647757 0.000000000000 0.000000000000 0.000000000000 4.199489515411 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 0.707604 0.491519 0.491519 -0.275433 2 2 0 0 -3.384538 -3.775711 -3.775711 4.166884 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 -5.864749 -2.932374 -2.932374 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.915560 -3.460309 -3.460309 2.005058 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local 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 10.0 434 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 NWChem DFT Gradient Module -------------------------- charge = 0.00 wavefunction = closed shell Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.251009 0.000000 0.000000 0.005257 2 H 1.443413 0.000000 0.866318 -0.003006 0.000000 -0.002628 3 H -1.443413 0.000000 0.866318 0.003006 0.000000 -0.002628 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.46 | ---------------------------------------- | WALL | 0.03 | 23.05 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -76.38032708 -6.0D-04 0.00399 0.00326 0.03003 0.05420 159.7 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.96593 -0.00399 2 Stretch 1 3 0.96593 -0.00399 3 Bend 2 1 3 104.51404 0.00023 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O aug-cc-pVTZ 14 46 5s4p3d2f H aug-cc-pVTZ 9 23 4s3p2d Symmetry analysis of basis -------------------------- a1 35 a2 12 b1 27 b2 18 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local 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 10.0 434 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 : 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 b2 Time after variat. SCF: 165.4 Time prior to 1st pass: 165.4 Grid_pts file = ./H2O_aug_VTZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.01 26014340 Stack Space remaining (MW): 78.64 78642604 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3803355394 -8.54D+01 1.60D-04 2.45D-04 175.4 d= 0,ls=0.0,diis 2 -76.3803540226 -1.85D-05 4.72D-05 5.11D-05 180.3 d= 0,ls=0.0,diis 3 -76.3803526169 1.41D-06 2.78D-05 6.88D-05 185.0 d= 0,ls=0.0,diis 4 -76.3803582337 -5.62D-06 4.13D-06 1.30D-06 189.6 d= 0,ls=0.0,diis 5 -76.3803583488 -1.15D-07 2.79D-07 4.29D-09 194.4 Total DFT energy = -76.380358348751 One electron energy = -122.744110920273 Coulomb energy = 46.525795509034 Exchange-Corr. energy = -9.222819218562 Nuclear repulsion energy = 9.060776281050 Numeric. integr. density = 10.000002273214 Total iterative time = 29.0s 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 Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.876197D+01 Symmetry=a1 MO Center= 1.8D-17, -6.5D-20, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.972560 1 O s 3 0.051679 1 O s Vector 2 Occ=2.000000D+00 E=-9.276182D-01 Symmetry=a1 MO Center= 1.2D-15, 1.3D-16, 6.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.483631 1 O s 4 0.274418 1 O s 3 0.141512 1 O s 47 0.094572 2 H s 70 0.094572 3 H s 11 0.081533 1 O pz 48 0.079061 2 H s 71 0.079061 3 H s 8 0.069484 1 O pz 5 0.032601 1 O s Vector 3 Occ=2.000000D+00 E=-4.798157D-01 Symmetry=b1 MO Center= -1.2D-15, 1.8D-30, 7.9D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.327535 1 O px 6 0.300307 1 O px 48 0.226136 2 H s 71 -0.226136 3 H s 47 0.147404 2 H s 70 -0.147404 3 H s 12 0.136732 1 O px 49 0.068906 2 H s 72 -0.068906 3 H s 56 -0.026123 2 H pz Vector 4 Occ=2.000000D+00 E=-3.432671D-01 Symmetry=a1 MO Center= -5.7D-18, 3.1D-30, -2.0D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 -0.361864 1 O pz 4 0.345481 1 O s 8 -0.319217 1 O pz 2 0.201897 1 O s 14 -0.198232 1 O pz 48 -0.175355 2 H s 71 -0.175355 3 H s 5 0.113261 1 O s 47 -0.086870 2 H s 70 -0.086870 3 H s Vector 5 Occ=2.000000D+00 E=-2.654191D-01 Symmetry=b2 MO Center= -1.5D-15, 9.1D-16, -9.0D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.430979 1 O py 7 0.363994 1 O py 13 0.315470 1 O py 16 0.057602 1 O py 55 0.031936 2 H py 78 0.031936 3 H py 58 0.027089 2 H py 81 0.027089 3 H py Vector 6 Occ=0.000000D+00 E=-3.554230D-02 Symmetry=a1 MO Center= -3.8D-14, -8.6D-15, 7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.412565 2 H s 73 0.412565 3 H s 4 -0.284913 1 O s 49 0.203973 2 H s 72 0.203973 3 H s 14 -0.157408 1 O pz 2 -0.151743 1 O s 11 -0.119956 1 O pz 5 -0.112787 1 O s 48 0.106011 2 H s Vector 7 Occ=0.000000D+00 E= 1.623442D-02 Symmetry=b1 MO Center= 4.2D-14, 1.3D-29, 7.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.363800 2 H s 73 -2.363800 3 H s 49 0.662371 2 H s 72 -0.662371 3 H s 15 -0.480442 1 O px 12 -0.329390 1 O px 48 0.152076 2 H s 71 -0.152076 3 H s 9 -0.138774 1 O px 6 -0.107015 1 O px Vector 8 Occ=0.000000D+00 E= 6.930619D-02 Symmetry=a1 MO Center= -8.6D-15, 2.9D-17, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.971163 1 O s 49 -2.027968 2 H s 72 -2.027968 3 H s 17 1.294631 1 O pz 4 1.184770 1 O s 50 -0.942571 2 H s 73 -0.942571 3 H s 57 0.607547 2 H px 80 -0.607547 3 H px 59 0.486338 2 H pz Vector 9 Occ=0.000000D+00 E= 8.714279D-02 Symmetry=b2 MO Center= -1.0D-14, 5.9D-14, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.459637 1 O py 58 -0.272093 2 H py 81 -0.272093 3 H py 10 -0.140927 1 O py 7 -0.133926 1 O py 13 -0.121371 1 O py 29 0.115837 1 O d -1 65 0.036543 2 H d -2 88 -0.036543 3 H d -2 Vector 10 Occ=0.000000D+00 E= 9.401218D-02 Symmetry=a1 MO Center= -4.4D-16, -5.4D-14, 1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.284290 1 O s 17 -1.181524 1 O pz 4 0.555593 1 O s 50 -0.542433 2 H s 73 -0.542433 3 H s 57 0.434834 2 H px 80 -0.434834 3 H px 14 0.376011 1 O pz 59 0.361706 2 H pz 82 0.361706 3 H pz Vector 11 Occ=0.000000D+00 E= 1.024356D-01 Symmetry=b1 MO Center= 5.7D-15, -2.0D-29, 8.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 3.044748 2 H s 73 -3.044748 3 H s 49 2.065072 2 H s 72 -2.065072 3 H s 15 -1.518727 1 O px 57 -0.927745 2 H px 80 -0.927745 3 H px 59 -0.922712 2 H pz 82 0.922712 3 H pz 12 -0.520858 1 O px Vector 12 Occ=0.000000D+00 E= 1.419308D-01 Symmetry=b1 MO Center= 1.2D-15, 2.1D-30, -6.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.111134 1 O px 49 -2.609284 2 H s 72 2.609284 3 H s 50 -2.202565 2 H s 73 2.202565 3 H s 12 1.212266 1 O px 48 -0.837718 2 H s 71 0.837718 3 H s 31 -0.540278 1 O d 1 54 0.123949 2 H px Vector 13 Occ=0.000000D+00 E= 1.601777D-01 Symmetry=a1 MO Center= 1.4D-15, -1.7D-16, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.595090 1 O s 49 -1.718068 2 H s 72 -1.718068 3 H s 59 1.019922 2 H pz 82 1.019922 3 H pz 57 -0.594675 2 H px 80 0.594675 3 H px 17 -0.475247 1 O pz 4 0.448594 1 O s 30 -0.429923 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.818269D-01 Symmetry=a2 MO Center= 1.0D-14, -9.2D-30, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.596296 2 H py 81 -1.596296 3 H py 28 -0.485082 1 O d -2 55 0.221124 2 H py 78 -0.221124 3 H py 65 -0.182052 2 H d -2 88 -0.182052 3 H d -2 66 -0.168038 2 H d -1 89 0.168038 3 H d -1 41 -0.070695 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.084379D-01 Symmetry=b2 MO Center= -5.3D-16, -2.1D-16, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.015406 1 O py 58 -1.744074 2 H py 81 -1.744074 3 H py 13 1.515358 1 O py 29 0.411476 1 O d -1 55 -0.271331 2 H py 78 -0.271331 3 H py 65 0.248372 2 H d -2 88 -0.248372 3 H d -2 66 0.137210 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.118150D-01 Symmetry=a1 MO Center= 3.0D-15, 4.0D-15, -2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.628140 1 O s 49 -3.876652 2 H s 72 -3.876652 3 H s 17 2.575631 1 O pz 14 2.053433 1 O pz 4 1.474630 1 O s 48 -1.119134 2 H s 71 -1.119134 3 H s 59 -0.665077 2 H pz 82 -0.665077 3 H pz Vector 17 Occ=0.000000D+00 E= 2.999175D-01 Symmetry=b1 MO Center= -8.5D-15, 6.2D-32, 3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 3.951240 2 H px 80 3.951240 3 H px 15 -3.462843 1 O px 49 -3.014529 2 H s 72 3.014529 3 H s 59 -1.810999 2 H pz 82 1.810999 3 H pz 12 -1.148939 1 O px 50 0.899710 2 H s 73 -0.899710 3 H s Vector 18 Occ=0.000000D+00 E= 3.113252D-01 Symmetry=a1 MO Center= 3.2D-15, -4.4D-17, 8.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.771022 1 O s 49 -4.906234 2 H s 72 -4.906234 3 H s 4 4.091193 1 O s 57 2.075360 2 H px 80 -2.075360 3 H px 59 1.771018 2 H pz 82 1.771018 3 H pz 50 -0.759285 2 H s 73 -0.759285 3 H s Vector 19 Occ=0.000000D+00 E= 3.240338D-01 Symmetry=b1 MO Center= 1.2D-14, 7.2D-30, 8.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.887162 2 H s 72 -7.887162 3 H s 57 -3.080438 2 H px 80 -3.080438 3 H px 59 -2.092296 2 H pz 82 2.092296 3 H pz 50 2.014045 2 H s 73 -2.014045 3 H s 15 -1.901857 1 O px 12 -1.645771 1 O px Vector 20 Occ=0.000000D+00 E= 4.543695D-01 Symmetry=b1 MO Center= -4.4D-13, 2.3D-15, -2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.830071 2 H s 72 -9.830071 3 H s 12 -3.757645 1 O px 15 -3.147310 1 O px 57 -2.456439 2 H px 80 -2.456439 3 H px 31 1.978988 1 O d 1 48 1.973487 2 H s 71 -1.973487 3 H s 50 1.557010 2 H s Vector 21 Occ=0.000000D+00 E= 4.976272D-01 Symmetry=a1 MO Center= 1.2D-14, 1.3D-16, 6.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.920626 1 O s 49 -4.424894 2 H s 72 -4.424894 3 H s 4 1.636436 1 O s 32 1.189701 1 O d 2 59 1.141288 2 H pz 82 1.141288 3 H pz 30 -0.919142 1 O d 0 17 0.908431 1 O pz 14 -0.879444 1 O pz Vector 22 Occ=0.000000D+00 E= 5.482761D-01 Symmetry=a1 MO Center= 1.5D-13, -1.6D-15, -3.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.404710 1 O s 49 -2.159990 2 H s 72 -2.159990 3 H s 14 2.022453 1 O pz 17 1.915870 1 O pz 30 1.606924 1 O d 0 4 1.155681 1 O s 59 -0.967545 2 H pz 82 -0.967545 3 H pz 57 0.647564 2 H px Vector 23 Occ=0.000000D+00 E= 5.704069D-01 Symmetry=b2 MO Center= -1.2D-11, -3.2D-15, -3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.535145 1 O py 13 1.398961 1 O py 29 1.352724 1 O d -1 58 -1.349232 2 H py 81 -1.349232 3 H py 66 0.394175 2 H d -1 89 0.394175 3 H d -1 55 -0.323713 2 H py 78 -0.323713 3 H py 65 0.196969 2 H d -2 Vector 24 Occ=0.000000D+00 E= 5.706263D-01 Symmetry=a2 MO Center= 1.2D-11, -3.3D-15, 2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.936824 1 O d -2 58 -1.698844 2 H py 81 1.698844 3 H py 65 0.585707 2 H d -2 88 0.585707 3 H d -2 55 -0.498788 2 H py 78 0.498788 3 H py 66 0.418973 2 H d -1 89 -0.418973 3 H d -1 41 0.219207 1 O f -2 Vector 25 Occ=0.000000D+00 E= 6.550779D-01 Symmetry=a1 MO Center= 8.1D-14, -9.7D-16, 9.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.606508 1 O s 48 2.162004 2 H s 71 2.162004 3 H s 49 -2.131032 2 H s 72 -2.131032 3 H s 32 -1.227442 1 O d 2 4 -1.189848 1 O s 17 0.698646 1 O pz 30 0.684505 1 O d 0 57 0.661624 2 H px Vector 26 Occ=0.000000D+00 E= 6.862749D-01 Symmetry=b2 MO Center= -8.2D-14, 6.8D-15, 5.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.922534 1 O py 58 -1.505411 2 H py 81 -1.505411 3 H py 29 1.322108 1 O d -1 65 0.988097 2 H d -2 88 -0.988097 3 H d -2 16 0.824573 1 O py 55 -0.587689 2 H py 78 -0.587689 3 H py 10 -0.418854 1 O py Vector 27 Occ=0.000000D+00 E= 7.042656D-01 Symmetry=a1 MO Center= 9.5D-14, -4.0D-15, -6.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.721765 1 O s 4 8.815151 1 O s 14 6.350334 1 O pz 49 -5.690977 2 H s 72 -5.690977 3 H s 48 -4.453410 2 H s 71 -4.453410 3 H s 54 1.461627 2 H px 77 -1.461627 3 H px 17 1.255178 1 O pz Vector 28 Occ=0.000000D+00 E= 7.373228D-01 Symmetry=b2 MO Center= 8.1D-15, -2.3D-15, 1.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.399514 1 O py 29 -0.731671 1 O d -1 66 0.664012 2 H d -1 89 0.664012 3 H d -1 10 -0.397512 1 O py 58 -0.341818 2 H py 81 -0.341818 3 H py 65 -0.319530 2 H d -2 88 0.319530 3 H d -2 7 -0.160378 1 O py Vector 29 Occ=0.000000D+00 E= 7.376171D-01 Symmetry=b1 MO Center= 1.4D-13, -9.1D-18, 5.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.160885 2 H s 71 -2.160885 3 H s 49 -2.065342 2 H s 72 2.065342 3 H s 31 1.732030 1 O d 1 12 -0.997064 1 O px 59 0.716714 2 H pz 82 -0.716714 3 H pz 57 0.472128 2 H px 80 0.472128 3 H px Vector 30 Occ=0.000000D+00 E= 7.673528D-01 Symmetry=a2 MO Center= -9.7D-14, 1.0D-14, 5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.919652 2 H d -1 89 -0.919652 3 H d -1 58 -0.643529 2 H py 81 0.643529 3 H py 65 0.471180 2 H d -2 88 0.471180 3 H d -2 28 0.207858 1 O d -2 23 0.116206 1 O d -2 41 0.039214 1 O f -2 Vector 31 Occ=0.000000D+00 E= 7.886027D-01 Symmetry=b1 MO Center= -7.0D-14, -8.5D-15, 5.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.838599 1 O px 15 3.214145 1 O px 49 -3.024629 2 H s 72 3.024629 3 H s 59 2.826016 2 H pz 82 -2.826016 3 H pz 48 -2.127158 2 H s 71 2.127158 3 H s 57 -1.536540 2 H px 80 -1.536540 3 H px Vector 32 Occ=0.000000D+00 E= 7.930113D-01 Symmetry=a1 MO Center= -1.1D-13, 3.7D-15, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.252729 1 O s 49 -2.649415 2 H s 72 -2.649415 3 H s 48 2.256658 2 H s 71 2.256658 3 H s 32 -1.693822 1 O d 2 30 -1.104558 1 O d 0 57 1.060914 2 H px 80 -1.060914 3 H px 14 -0.939569 1 O pz Vector 33 Occ=0.000000D+00 E= 8.550773D-01 Symmetry=a1 MO Center= -9.0D-12, -2.6D-15, 8.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.697394 1 O s 5 4.841795 1 O s 49 -4.242680 2 H s 72 -4.242680 3 H s 59 1.927120 2 H pz 82 1.927120 3 H pz 57 1.858507 2 H px 80 -1.858507 3 H px 14 -1.254665 1 O pz 68 1.110251 2 H d 1 Vector 34 Occ=0.000000D+00 E= 8.617514D-01 Symmetry=b1 MO Center= 8.8D-12, -1.4D-15, 5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.808473 2 H s 72 -7.808473 3 H s 57 -3.868886 2 H px 80 -3.868886 3 H px 31 -2.175455 1 O d 1 48 -1.862011 2 H s 71 1.862011 3 H s 12 1.470126 1 O px 69 1.296530 2 H d 2 92 -1.296530 3 H d 2 Vector 35 Occ=0.000000D+00 E= 8.856369D-01 Symmetry=b2 MO Center= 4.2D-14, 3.0D-15, 4.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.798934 2 H d -1 89 0.798934 3 H d -1 29 -0.675066 1 O d -1 13 0.555066 1 O py 65 0.503227 2 H d -2 88 -0.503227 3 H d -2 58 -0.460622 2 H py 81 -0.460622 3 H py 10 0.433970 1 O py 16 0.398911 1 O py Vector 36 Occ=0.000000D+00 E= 9.650977D-01 Symmetry=b1 MO Center= -9.1D-14, -3.4D-17, 3.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.714202 1 O d 1 48 1.532493 2 H s 71 -1.532493 3 H s 49 -1.400657 2 H s 72 1.400657 3 H s 68 -1.035322 2 H d 1 91 -1.035322 3 H d 1 67 -0.968381 2 H d 0 90 0.968381 3 H d 0 54 -0.400626 2 H px Vector 37 Occ=0.000000D+00 E= 1.014006D+00 Symmetry=a1 MO Center= -9.8D-13, 3.5D-16, 5.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.516863 1 O s 48 -1.198920 2 H s 71 -1.198920 3 H s 69 1.023423 2 H d 2 92 1.023423 3 H d 2 5 0.877104 1 O s 67 -0.829578 2 H d 0 90 -0.829578 3 H d 0 57 -0.634591 2 H px 80 0.634591 3 H px Vector 38 Occ=0.000000D+00 E= 1.026706D+00 Symmetry=a2 MO Center= 4.2D-14, 1.3D-15, 4.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -1.336988 2 H d -2 88 -1.336988 3 H d -2 28 1.239319 1 O d -2 66 0.674356 2 H d -1 89 -0.674356 3 H d -1 58 0.427469 2 H py 81 -0.427469 3 H py 55 -0.083349 2 H py 78 0.083349 3 H py 23 -0.068114 1 O d -2 Vector 39 Occ=0.000000D+00 E= 1.082325D+00 Symmetry=b1 MO Center= 1.3D-12, 2.7D-16, -1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 11.646737 1 O px 49 -10.703707 2 H s 72 10.703707 3 H s 48 -8.563317 2 H s 71 8.563317 3 H s 31 -4.888962 1 O d 1 57 2.640268 2 H px 80 2.640268 3 H px 15 2.234920 1 O px 54 1.683012 2 H px Vector 40 Occ=0.000000D+00 E= 1.287466D+00 Symmetry=a2 MO Center= 2.9D-14, -1.1D-16, 2.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.743285 1 O d -2 55 -2.174708 2 H py 78 2.174708 3 H py 58 -1.301367 2 H py 81 1.301367 3 H py 66 1.034675 2 H d -1 89 -1.034675 3 H d -1 65 0.848964 2 H d -2 88 0.848964 3 H d -2 41 0.322285 1 O f -2 Vector 41 Occ=0.000000D+00 E= 1.319592D+00 Symmetry=a1 MO Center= 6.1D-15, 1.4D-18, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.108529 1 O pz 30 2.712355 1 O d 0 4 -2.313121 1 O s 56 -2.119748 2 H pz 79 -2.119748 3 H pz 32 -2.026821 1 O d 2 5 -1.845639 1 O s 49 1.456838 2 H s 72 1.456838 3 H s 59 -1.223235 2 H pz Vector 42 Occ=0.000000D+00 E= 1.343840D+00 Symmetry=b2 MO Center= -4.1D-15, 1.1D-16, 3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.146927 1 O py 55 -2.211244 2 H py 78 -2.211244 3 H py 29 2.093136 1 O d -1 58 -1.379862 2 H py 81 -1.379862 3 H py 65 1.110988 2 H d -2 88 -1.110988 3 H d -2 16 0.855594 1 O py 66 0.795953 2 H d -1 Vector 43 Occ=0.000000D+00 E= 1.532893D+00 Symmetry=a1 MO Center= -6.1D-14, -6.8D-17, 8.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 15.291137 1 O s 5 9.543678 1 O s 49 -6.897823 2 H s 72 -6.897823 3 H s 14 6.195590 1 O pz 48 -5.795478 2 H s 71 -5.795478 3 H s 54 2.805884 2 H px 77 -2.805884 3 H px 17 1.522817 1 O pz Vector 44 Occ=0.000000D+00 E= 1.576460D+00 Symmetry=b1 MO Center= -8.8D-14, -4.6D-17, 5.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.464686 1 O px 48 -3.959899 2 H s 71 3.959899 3 H s 49 -2.865209 2 H s 72 2.865209 3 H s 56 2.547400 2 H pz 79 -2.547400 3 H pz 15 2.084534 1 O px 59 2.073811 2 H pz 82 -2.073811 3 H pz Vector 45 Occ=0.000000D+00 E= 1.680496D+00 Symmetry=b1 MO Center= -5.2D-14, -7.9D-16, 4.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.195627 2 H s 72 -4.195627 3 H s 12 4.099659 1 O px 48 -2.555137 2 H s 71 2.555137 3 H s 31 -2.038664 1 O d 1 57 -1.947270 2 H px 80 -1.947270 3 H px 54 -1.698862 2 H px 77 -1.698862 3 H px Vector 46 Occ=0.000000D+00 E= 1.800450D+00 Symmetry=a1 MO Center= -6.0D-14, -4.9D-16, 1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -1.320101 2 H s 72 -1.320101 3 H s 5 1.273770 1 O s 14 -1.144209 1 O pz 2 0.920545 1 O s 48 0.827289 2 H s 71 0.827289 3 H s 4 0.736407 1 O s 68 0.705662 2 H d 1 91 -0.705662 3 H d 1 Vector 47 Occ=0.000000D+00 E= 1.931714D+00 Symmetry=b2 MO Center= -1.4D-14, -1.3D-15, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.994222 1 O d -1 40 -0.720555 1 O f -3 29 -0.614249 1 O d -1 16 -0.358656 1 O py 65 0.284693 2 H d -2 88 -0.284693 3 H d -2 13 0.231125 1 O py 58 0.199225 2 H py 81 0.199225 3 H py 66 0.084419 2 H d -1 Vector 48 Occ=0.000000D+00 E= 1.985872D+00 Symmetry=a2 MO Center= 5.3D-15, -1.7D-15, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.881611 1 O d -2 41 -0.883525 1 O f -2 28 -0.840435 1 O d -2 65 0.261254 2 H d -2 88 0.261254 3 H d -2 66 0.214574 2 H d -1 89 -0.214574 3 H d -1 58 0.148286 2 H py 81 -0.148286 3 H py 55 0.118369 2 H py Vector 49 Occ=0.000000D+00 E= 2.011152D+00 Symmetry=a1 MO Center= 2.5D-14, 1.3D-17, -3.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.824306 1 O s 48 -6.276396 2 H s 71 -6.276396 3 H s 14 4.445999 1 O pz 5 1.709506 1 O s 54 1.233605 2 H px 77 -1.233605 3 H px 32 1.160893 1 O d 2 56 1.131503 2 H pz 79 1.131503 3 H pz Vector 50 Occ=0.000000D+00 E= 2.063642D+00 Symmetry=a1 MO Center= 7.2D-14, -1.2D-15, -4.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.634806 1 O s 5 4.758811 1 O s 49 -3.893449 2 H s 72 -3.893449 3 H s 14 3.314317 1 O pz 48 -3.016041 2 H s 71 -3.016041 3 H s 54 2.289966 2 H px 77 -2.289966 3 H px 57 1.271500 2 H px Vector 51 Occ=0.000000D+00 E= 2.110226D+00 Symmetry=b2 MO Center= -9.3D-15, 1.5D-15, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.289449 1 O f -1 29 1.087417 1 O d -1 13 0.807660 1 O py 55 -0.497906 2 H py 78 -0.497906 3 H py 66 -0.377702 2 H d -1 89 -0.377702 3 H d -1 65 0.375085 2 H d -2 88 -0.375085 3 H d -2 40 -0.204842 1 O f -3 Vector 52 Occ=0.000000D+00 E= 2.120275D+00 Symmetry=b1 MO Center= 8.3D-14, 1.9D-16, -2.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.070889 2 H s 72 -4.070889 3 H s 31 -1.968676 1 O d 1 54 -1.762332 2 H px 77 -1.762332 3 H px 57 -1.665751 2 H px 80 -1.665751 3 H px 9 -1.215773 1 O px 56 -1.177357 2 H pz 79 1.177357 3 H pz Vector 53 Occ=0.000000D+00 E= 2.162544D+00 Symmetry=a1 MO Center= -8.2D-14, 4.5D-16, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.108351 1 O s 48 -8.219459 2 H s 71 -8.219459 3 H s 14 5.761980 1 O pz 32 2.081485 1 O d 2 5 1.883340 1 O s 54 1.648473 2 H px 77 -1.648473 3 H px 56 1.208110 2 H pz 79 1.208110 3 H pz Vector 54 Occ=0.000000D+00 E= 2.370512D+00 Symmetry=b1 MO Center= 1.1D-13, 1.8D-15, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 13.553324 1 O px 48 -11.520046 2 H s 71 11.520046 3 H s 49 -8.248456 2 H s 72 8.248456 3 H s 31 -4.052837 1 O d 1 56 2.456163 2 H pz 79 -2.456163 3 H pz 54 2.227241 2 H px 77 2.227241 3 H px Vector 55 Occ=0.000000D+00 E= 2.379288D+00 Symmetry=b2 MO Center= 1.3D-13, -2.0D-15, -7.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.746193 1 O py 55 -2.411182 2 H py 78 -2.411182 3 H py 40 1.487628 1 O f -3 29 1.329800 1 O d -1 24 1.062526 1 O d -1 58 -0.928026 2 H py 81 -0.928026 3 H py 65 0.753949 2 H d -2 88 -0.753949 3 H d -2 Vector 56 Occ=0.000000D+00 E= 2.415558D+00 Symmetry=a1 MO Center= 3.1D-14, 3.0D-15, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.703832 1 O s 14 -2.801855 1 O pz 56 2.362917 2 H pz 79 2.362917 3 H pz 30 -1.701690 1 O d 0 25 -1.151563 1 O d 0 48 -1.155617 2 H s 71 -1.155617 3 H s 27 1.032757 1 O d 2 59 0.961653 2 H pz Vector 57 Occ=0.000000D+00 E= 2.508076D+00 Symmetry=b1 MO Center= -3.9D-14, -8.5D-17, -1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.361510 2 H s 71 -4.361510 3 H s 54 -2.677206 2 H px 77 -2.677206 3 H px 31 2.128487 1 O d 1 44 1.889483 1 O f 1 49 1.275954 2 H s 72 -1.275954 3 H s 67 -1.113152 2 H d 0 90 1.113152 3 H d 0 Vector 58 Occ=0.000000D+00 E= 2.552661D+00 Symmetry=a2 MO Center= -1.4D-13, -1.4D-16, 3.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.666487 2 H py 78 -2.666487 3 H py 28 -1.967956 1 O d -2 41 -1.702676 1 O f -2 23 -1.337814 1 O d -2 65 -0.915847 2 H d -2 88 -0.915847 3 H d -2 58 0.898503 2 H py 81 -0.898503 3 H py 66 -0.720110 2 H d -1 Vector 59 Occ=0.000000D+00 E= 3.233832D+00 Symmetry=b1 MO Center= -8.0D-14, 1.7D-17, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.927121 2 H s 71 -1.927121 3 H s 12 -1.581398 1 O px 49 -1.067616 2 H s 72 1.067616 3 H s 47 -0.952573 2 H s 70 0.952573 3 H s 56 -0.783543 2 H pz 79 0.783543 3 H pz 44 -0.707668 1 O f 1 Vector 60 Occ=0.000000D+00 E= 3.324063D+00 Symmetry=a1 MO Center= 9.9D-14, -6.1D-17, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.890810 1 O s 49 -1.163307 2 H s 72 -1.163307 3 H s 47 -1.007602 2 H s 70 -1.007602 3 H s 45 0.857700 1 O f 2 32 0.740396 1 O d 2 30 -0.722346 1 O d 0 43 -0.582989 1 O f 0 56 0.547418 2 H pz Vector 61 Occ=0.000000D+00 E= 3.546353D+00 Symmetry=b2 MO Center= -1.0D-15, 3.7D-17, 7.6D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 -1.006494 1 O py 7 1.000199 1 O py 61 0.339365 2 H d -1 84 0.339365 3 H d -1 60 0.319872 2 H d -2 83 -0.319872 3 H d -2 65 -0.281993 2 H d -2 88 0.281993 3 H d -2 16 -0.246984 1 O py 66 -0.240625 2 H d -1 Vector 62 Occ=0.000000D+00 E= 3.646083D+00 Symmetry=a2 MO Center= -3.9D-14, -2.4D-16, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.624753 2 H d -1 84 -0.624753 3 H d -1 60 -0.449572 2 H d -2 83 -0.449572 3 H d -2 65 0.414702 2 H d -2 88 0.414702 3 H d -2 52 0.300228 2 H py 75 -0.300228 3 H py 66 -0.268525 2 H d -1 89 0.268525 3 H d -1 Vector 63 Occ=0.000000D+00 E= 3.796018D+00 Symmetry=a1 MO Center= -6.7D-14, -9.3D-17, 3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.248023 1 O s 14 1.849162 1 O pz 48 -1.154209 2 H s 71 -1.154209 3 H s 54 1.109915 2 H px 77 -1.109915 3 H px 5 1.001726 1 O s 30 0.876633 1 O d 0 49 -0.745061 2 H s 72 -0.745061 3 H s Vector 64 Occ=0.000000D+00 E= 3.870385D+00 Symmetry=b1 MO Center= 5.1D-14, -3.0D-17, 4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.738979 1 O px 48 -1.902871 2 H s 71 1.902871 3 H s 31 -1.439658 1 O d 1 54 -1.148324 2 H px 77 -1.148324 3 H px 57 -0.944821 2 H px 80 -0.944821 3 H px 49 0.896457 2 H s 72 -0.896457 3 H s Vector 65 Occ=0.000000D+00 E= 3.914544D+00 Symmetry=b2 MO Center= 6.7D-14, 1.2D-16, 2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.691926 1 O py 55 -1.112034 2 H py 78 -1.112034 3 H py 29 0.704221 1 O d -1 52 0.634489 2 H py 75 0.634489 3 H py 60 0.551893 2 H d -2 83 -0.551893 3 H d -2 42 0.533703 1 O f -1 61 -0.449296 2 H d -1 Vector 66 Occ=0.000000D+00 E= 3.994516D+00 Symmetry=a2 MO Center= 4.4D-13, -1.9D-17, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.635322 2 H py 78 -1.635322 3 H py 28 -1.212659 1 O d -2 52 -0.883204 2 H py 75 0.883204 3 H py 66 -0.495565 2 H d -1 89 0.495565 3 H d -1 60 -0.471387 2 H d -2 83 -0.471387 3 H d -2 23 -0.286738 1 O d -2 Vector 67 Occ=0.000000D+00 E= 4.006460D+00 Symmetry=b2 MO Center= -4.5D-13, 1.5D-15, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.094261 1 O py 55 -1.500315 2 H py 78 -1.500315 3 H py 29 0.831467 1 O d -1 52 0.735302 2 H py 75 0.735302 3 H py 61 0.605334 2 H d -1 84 0.605334 3 H d -1 10 0.468572 1 O py 65 0.444717 2 H d -2 Vector 68 Occ=0.000000D+00 E= 4.013972D+00 Symmetry=a1 MO Center= 4.7D-13, -1.6D-15, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.892696 1 O s 56 2.333324 2 H pz 79 2.333324 3 H pz 14 -1.560222 1 O pz 30 -1.484202 1 O d 0 48 -1.321524 2 H s 71 -1.321524 3 H s 5 1.270838 1 O s 49 -1.168161 2 H s 72 -1.168161 3 H s Vector 69 Occ=0.000000D+00 E= 4.066194D+00 Symmetry=b1 MO Center= -4.2D-13, -8.9D-18, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.987169 1 O px 48 -3.317345 2 H s 71 3.317345 3 H s 49 -2.570418 2 H s 72 2.570418 3 H s 56 2.000013 2 H pz 79 -2.000013 3 H pz 9 1.347072 1 O px 59 0.950891 2 H pz 82 -0.950891 3 H pz Vector 70 Occ=0.000000D+00 E= 4.207639D+00 Symmetry=a1 MO Center= -1.2D-14, 4.2D-17, 2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.457103 1 O s 5 4.553846 1 O s 48 -3.964768 2 H s 71 -3.964768 3 H s 49 -3.729179 2 H s 72 -3.729179 3 H s 14 3.042548 1 O pz 54 2.536864 2 H px 77 -2.536864 3 H px 11 1.971152 1 O pz Vector 71 Occ=0.000000D+00 E= 4.345026D+00 Symmetry=b1 MO Center= -1.6D-14, -5.8D-17, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.783960 1 O px 48 -3.006984 2 H s 71 3.006984 3 H s 31 -1.605590 1 O d 1 56 0.831916 2 H pz 79 -0.831916 3 H pz 54 -0.808842 2 H px 77 -0.808842 3 H px 51 0.746688 2 H px 74 0.746688 3 H px Vector 72 Occ=0.000000D+00 E= 4.698160D+00 Symmetry=a2 MO Center= 1.2D-13, -6.9D-16, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.733012 1 O d -2 55 -1.651111 2 H py 78 1.651111 3 H py 41 1.326826 1 O f -2 28 0.859614 1 O d -2 60 0.853025 2 H d -2 83 0.853025 3 H d -2 61 0.770018 2 H d -1 84 -0.770018 3 H d -1 52 -0.391961 2 H py Vector 73 Occ=0.000000D+00 E= 4.739705D+00 Symmetry=b1 MO Center= 2.3D-13, 8.5D-16, 4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.368832 2 H s 71 -5.368832 3 H s 54 -3.777598 2 H px 77 -3.777598 3 H px 49 3.601087 2 H s 72 -3.601087 3 H s 9 -2.671813 1 O px 12 -2.247754 1 O px 26 1.518668 1 O d 1 57 -1.199988 2 H px Vector 74 Occ=0.000000D+00 E= 4.791071D+00 Symmetry=b1 MO Center= -1.8D-13, -1.1D-16, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.162718 1 O px 49 -3.045156 2 H s 72 3.045156 3 H s 56 2.822640 2 H pz 79 -2.822640 3 H pz 48 -2.640459 2 H s 71 2.640459 3 H s 9 2.257156 1 O px 44 1.739196 1 O f 1 62 -0.924568 2 H d 0 Vector 75 Occ=0.000000D+00 E= 4.805350D+00 Symmetry=a1 MO Center= -1.2D-13, -1.7D-16, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.345358 1 O s 48 -3.385593 2 H s 71 -3.385593 3 H s 5 2.050772 1 O s 54 1.929514 2 H px 77 -1.929514 3 H px 49 -1.722926 2 H s 72 -1.722926 3 H s 14 1.646398 1 O pz 11 1.445459 1 O pz Vector 76 Occ=0.000000D+00 E= 5.001940D+00 Symmetry=b2 MO Center= -1.1D-13, -7.1D-17, 2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.798821 1 O py 13 1.788886 1 O py 55 -1.572764 2 H py 78 -1.572764 3 H py 24 1.168464 1 O d -1 40 0.890492 1 O f -3 60 0.870325 2 H d -2 83 -0.870325 3 H d -2 7 -0.733245 1 O py 29 0.693879 1 O d -1 Vector 77 Occ=0.000000D+00 E= 5.172344D+00 Symmetry=a1 MO Center= 3.2D-14, 2.7D-16, 6.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.743896 1 O s 48 -6.298132 2 H s 71 -6.298132 3 H s 14 3.539699 1 O pz 5 1.968312 1 O s 27 1.976956 1 O d 2 56 1.841343 2 H pz 79 1.841343 3 H pz 11 1.544883 1 O pz 32 1.447258 1 O d 2 Vector 78 Occ=0.000000D+00 E= 5.612986D+00 Symmetry=a1 MO Center= -2.1D-14, 3.2D-17, 9.8D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.999572 1 O s 48 -5.919628 2 H s 71 -5.919628 3 H s 14 4.666762 1 O pz 11 3.010101 1 O pz 54 2.002840 2 H px 77 -2.002840 3 H px 5 1.982287 1 O s 25 1.229834 1 O d 0 49 -1.202141 2 H s Vector 79 Occ=0.000000D+00 E= 5.952915D+00 Symmetry=b1 MO Center= -2.5D-14, 1.2D-16, -5.1D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -8.360010 2 H s 71 8.360010 3 H s 12 7.906067 1 O px 49 -4.136220 2 H s 72 4.136220 3 H s 9 3.407854 1 O px 31 -2.614888 1 O d 1 26 -2.202006 1 O d 1 54 2.002926 2 H px 77 2.002926 3 H px Vector 80 Occ=0.000000D+00 E= 6.129871D+00 Symmetry=b2 MO Center= -1.0D-15, 1.2D-18, -1.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.153524 1 O f -1 42 -0.717052 1 O f -1 33 -0.438406 1 O f -3 29 -0.362257 1 O d -1 13 -0.360135 1 O py 55 0.256934 2 H py 78 0.256934 3 H py 40 0.215178 1 O f -3 65 -0.188373 2 H d -2 88 0.188373 3 H d -2 Vector 81 Occ=0.000000D+00 E= 6.302351D+00 Symmetry=a1 MO Center= -1.2D-14, -2.2D-16, -1.9D-03, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.271688 1 O s 36 -0.932556 1 O f 0 14 0.870559 1 O pz 48 -0.771824 2 H s 71 -0.771824 3 H s 38 -0.719274 1 O f 2 54 0.407449 2 H px 77 -0.407449 3 H px 5 0.398855 1 O s 11 -0.385549 1 O pz Vector 82 Occ=0.000000D+00 E= 6.531881D+00 Symmetry=b2 MO Center= -2.8D-15, -7.0D-17, -1.4D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.972606 1 O d -1 33 0.973783 1 O f -3 10 0.675791 1 O py 19 -0.678258 1 O d -1 35 0.445507 1 O f -1 29 -0.432466 1 O d -1 60 0.396303 2 H d -2 83 -0.396303 3 H d -2 52 -0.353553 2 H py 75 -0.353553 3 H py Vector 83 Occ=0.000000D+00 E= 6.599983D+00 Symmetry=b2 MO Center= 9.1D-15, -1.5D-16, -8.4D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.543796 1 O py 19 -1.023694 1 O d -1 55 -0.780685 2 H py 78 -0.780685 3 H py 24 0.758955 1 O d -1 33 -0.714759 1 O f -3 40 0.499556 1 O f -3 65 0.290547 2 H d -2 66 0.291853 2 H d -1 88 -0.290547 3 H d -2 Vector 84 Occ=0.000000D+00 E= 6.678694D+00 Symmetry=a1 MO Center= -2.3D-14, 5.9D-16, -1.4D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.322484 1 O d 0 20 -1.100811 1 O d 0 14 1.061113 1 O pz 4 0.748899 1 O s 56 -0.545548 2 H pz 79 -0.545548 3 H pz 22 -0.475154 1 O d 2 11 0.457140 1 O pz 32 -0.457331 1 O d 2 54 0.415122 2 H px Vector 85 Occ=0.000000D+00 E= 6.686333D+00 Symmetry=b1 MO Center= 3.5D-14, 5.3D-15, -5.1D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.988524 2 H s 71 -1.988524 3 H s 9 -1.651049 1 O px 26 1.075090 1 O d 1 39 1.020729 1 O f 3 54 -0.847973 2 H px 77 -0.847973 3 H px 12 -0.815575 1 O px 37 -0.717488 1 O f 1 31 0.705935 1 O d 1 Vector 86 Occ=0.000000D+00 E= 6.694610D+00 Symmetry=a2 MO Center= -1.2D-14, -3.0D-15, -2.4D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.098066 1 O d -2 23 -0.977761 1 O d -2 55 0.954570 2 H py 78 -0.954570 3 H py 34 0.652895 1 O f -2 41 -0.646406 1 O f -2 28 -0.447260 1 O d -2 65 -0.411476 2 H d -2 88 -0.411476 3 H d -2 58 0.289442 2 H py Vector 87 Occ=0.000000D+00 E= 6.715268D+00 Symmetry=a2 MO Center= -4.2D-16, -1.7D-15, -1.3D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.272464 1 O d -2 34 1.163368 1 O f -2 18 -0.630364 1 O d -2 52 -0.427605 2 H py 75 0.427605 3 H py 60 0.422777 2 H d -2 83 0.422777 3 H d -2 61 0.379112 2 H d -1 84 -0.379112 3 H d -1 28 -0.337515 1 O d -2 Vector 88 Occ=0.000000D+00 E= 6.887886D+00 Symmetry=a1 MO Center= -5.3D-15, 1.1D-16, 3.5D-03, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.409866 1 O pz 38 0.898144 1 O f 2 2 -0.888818 1 O s 4 0.865141 1 O s 48 -0.799341 2 H s 71 -0.799341 3 H s 36 -0.714333 1 O f 0 1 -0.665911 1 O s 56 -0.649084 2 H pz 79 -0.649084 3 H pz Vector 89 Occ=0.000000D+00 E= 7.250815D+00 Symmetry=a1 MO Center= 2.9D-13, 4.5D-17, -7.0D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.917947 1 O s 27 1.912378 1 O d 2 25 -1.426979 1 O d 0 48 -1.315111 2 H s 71 -1.315111 3 H s 22 -0.990136 1 O d 2 56 0.929948 2 H pz 79 0.929948 3 H pz 47 -0.799205 2 H s 70 -0.799205 3 H s Vector 90 Occ=0.000000D+00 E= 7.273467D+00 Symmetry=b1 MO Center= -3.1D-13, 9.2D-17, -3.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -3.125233 2 H s 71 3.125233 3 H s 12 2.976642 1 O px 26 -2.486520 1 O d 1 9 1.889262 1 O px 49 -1.322264 2 H s 72 1.322264 3 H s 37 -1.071362 1 O f 1 47 -1.068847 2 H s 70 1.068847 3 H s Vector 91 Occ=0.000000D+00 E= 8.104083D+00 Symmetry=b1 MO Center= -9.1D-15, -2.0D-16, 6.8D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.036359 2 H s 71 -5.036359 3 H s 9 -3.926279 1 O px 12 -3.058464 1 O px 54 -1.992221 2 H px 77 -1.992221 3 H px 56 -1.890793 2 H pz 79 1.890793 3 H pz 49 1.787999 2 H s 72 -1.787999 3 H s Vector 92 Occ=0.000000D+00 E= 1.444966D+01 Symmetry=a1 MO Center= -5.1D-15, -1.3D-17, 4.9D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 7.469415 1 O s 1 4.647901 1 O s 4 3.757592 1 O s 11 2.914427 1 O pz 48 -2.751698 2 H s 71 -2.751698 3 H s 3 -2.692135 1 O s 54 2.012984 2 H px 77 -2.012984 3 H px 56 1.786099 2 H pz center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.13296479 moments of inertia (a.u.) ------------------ 2.285529291349 0.000000000000 0.000000000000 0.000000000000 6.505558078159 0.000000000000 0.000000000000 0.000000000000 4.220028786810 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 0.711092 0.522712 0.522712 -0.334332 2 2 0 0 -3.392355 -3.789809 -3.789809 4.187263 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 -5.873965 -2.936982 -2.936982 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.916237 -3.485134 -3.485134 2.054031 Line search: step= 1.00 grad=-8.8D-05 hess= 5.6D-05 energy= -76.380358 mode=downhill new step= 0.78 predicted energy= -76.380361 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 2 -------- Geometry "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 -0.13628761 2 H 1.0000 0.76527535 0.00000000 0.46016570 3 H 1.0000 -0.76527535 0.00000000 0.46016570 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0721081339 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.3211956755 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O aug-cc-pVTZ 14 46 5s4p3d2f H aug-cc-pVTZ 9 23 4s3p2d Symmetry analysis of basis -------------------------- a1 35 a2 12 b1 27 b2 18 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local 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 10.0 434 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 : 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 b2 Time after variat. SCF: 195.9 Time prior to 1st pass: 195.9 Grid_pts file = ./H2O_aug_VTZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.01 26014340 Stack Space remaining (MW): 78.64 78642604 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3803599341 -8.55D+01 3.52D-05 1.19D-05 205.4 d= 0,ls=0.0,diis 2 -76.3803608336 -9.00D-07 1.06D-05 2.63D-06 210.1 d= 0,ls=0.0,diis 3 -76.3803607675 6.61D-08 6.21D-06 3.46D-06 214.8 Total DFT energy = -76.380360767546 One electron energy = -122.760308322401 Coulomb energy = 46.531239849768 Exchange-Corr. energy = -9.223400428770 Nuclear repulsion energy = 9.072108133857 Numeric. integr. density = 10.000002217296 Total iterative time = 18.9s 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=-1.876176D+01 Symmetry=a1 MO Center= -1.2D-17, -6.6D-20, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.972587 1 O s 3 0.051678 1 O s Vector 2 Occ=2.000000D+00 E=-9.280458D-01 Symmetry=a1 MO Center= 1.3D-16, -1.1D-17, 6.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.483513 1 O s 4 0.273831 1 O s 3 0.141490 1 O s 47 0.094772 2 H s 70 0.094772 3 H s 11 0.081503 1 O pz 48 0.079327 2 H s 71 0.079327 3 H s 8 0.069542 1 O pz 5 0.032525 1 O s Vector 3 Occ=2.000000D+00 E=-4.804246D-01 Symmetry=b1 MO Center= -4.7D-16, 2.3D-30, 8.0D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.327319 1 O px 6 0.300385 1 O px 48 0.226619 2 H s 71 -0.226619 3 H s 47 0.147586 2 H s 70 -0.147586 3 H s 12 0.135958 1 O px 49 0.068951 2 H s 72 -0.068951 3 H s 56 -0.026174 2 H pz Vector 4 Occ=2.000000D+00 E=-3.431551D-01 Symmetry=a1 MO Center= -2.1D-15, -2.0D-15, -2.0D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 -0.362018 1 O pz 4 0.345625 1 O s 8 -0.319374 1 O pz 2 0.201806 1 O s 14 -0.198255 1 O pz 48 -0.175299 2 H s 71 -0.175299 3 H s 5 0.113186 1 O s 47 -0.086778 2 H s 70 -0.086778 3 H s Vector 5 Occ=2.000000D+00 E=-2.655046D-01 Symmetry=b2 MO Center= -9.6D-16, 2.4D-16, -8.9D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.430949 1 O py 7 0.363979 1 O py 13 0.315278 1 O py 16 0.057526 1 O py 55 0.032007 2 H py 78 0.032007 3 H py 58 0.027128 2 H py 81 0.027128 3 H py Vector 6 Occ=0.000000D+00 E=-3.538567D-02 Symmetry=a1 MO Center= 3.6D-17, 9.0D-16, 7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.413584 2 H s 73 0.413584 3 H s 4 -0.285502 1 O s 49 0.204351 2 H s 72 0.204351 3 H s 14 -0.156926 1 O pz 2 -0.151584 1 O s 11 -0.119384 1 O pz 5 -0.114973 1 O s 48 0.105664 2 H s Vector 7 Occ=0.000000D+00 E= 1.631046D-02 Symmetry=b1 MO Center= -8.9D-16, -2.2D-29, 7.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.368359 2 H s 73 -2.368359 3 H s 49 0.664309 2 H s 72 -0.664309 3 H s 15 -0.481619 1 O px 12 -0.330124 1 O px 48 0.152367 2 H s 71 -0.152367 3 H s 9 -0.138334 1 O px 6 -0.106566 1 O px Vector 8 Occ=0.000000D+00 E= 6.940328D-02 Symmetry=a1 MO Center= -1.5D-13, -1.6D-14, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.977634 1 O s 49 -2.033359 2 H s 72 -2.033359 3 H s 17 1.299143 1 O pz 4 1.187049 1 O s 50 -0.941225 2 H s 73 -0.941225 3 H s 57 0.607497 2 H px 80 -0.607497 3 H px 59 0.484207 2 H pz Vector 9 Occ=0.000000D+00 E= 8.711783D-02 Symmetry=b2 MO Center= 1.9D-14, 7.0D-15, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.461776 1 O py 58 -0.273918 2 H py 81 -0.273918 3 H py 10 -0.140906 1 O py 7 -0.133818 1 O py 13 -0.119564 1 O py 29 0.116242 1 O d -1 65 0.036802 2 H d -2 88 -0.036802 3 H d -2 Vector 10 Occ=0.000000D+00 E= 9.406213D-02 Symmetry=a1 MO Center= -4.4D-17, 1.6D-14, 2.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.312315 1 O s 17 -1.177574 1 O pz 4 0.564749 1 O s 50 -0.545964 2 H s 73 -0.545964 3 H s 57 0.438271 2 H px 80 -0.438271 3 H px 14 0.376506 1 O pz 59 0.365862 2 H pz 82 0.365862 3 H pz Vector 11 Occ=0.000000D+00 E= 1.027043D-01 Symmetry=b1 MO Center= 1.1D-13, 2.5D-15, 8.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 3.054123 2 H s 73 -3.054123 3 H s 49 2.082531 2 H s 72 -2.082531 3 H s 15 -1.533411 1 O px 57 -0.929390 2 H px 59 -0.925465 2 H pz 80 -0.929390 3 H px 82 0.925465 3 H pz 12 -0.527322 1 O px Vector 12 Occ=0.000000D+00 E= 1.420137D-01 Symmetry=b1 MO Center= -2.0D-14, -1.1D-28, -6.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.107461 1 O px 49 -2.601296 2 H s 72 2.601296 3 H s 50 -2.193258 2 H s 73 2.193258 3 H s 12 1.215817 1 O px 48 -0.841029 2 H s 71 0.841029 3 H s 31 -0.542253 1 O d 1 54 0.123284 2 H px Vector 13 Occ=0.000000D+00 E= 1.602285D-01 Symmetry=a1 MO Center= 5.3D-15, -7.5D-15, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.611939 1 O s 49 -1.727307 2 H s 72 -1.727307 3 H s 59 1.019424 2 H pz 82 1.019424 3 H pz 57 -0.594544 2 H px 80 0.594544 3 H px 17 -0.472010 1 O pz 4 0.454658 1 O s 30 -0.429309 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.818406D-01 Symmetry=a2 MO Center= -2.0D-14, -3.4D-15, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.597787 2 H py 81 -1.597787 3 H py 28 -0.486306 1 O d -2 55 0.222265 2 H py 78 -0.222265 3 H py 65 -0.182360 2 H d -2 88 -0.182360 3 H d -2 66 -0.168198 2 H d -1 89 0.168198 3 H d -1 41 -0.070826 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.086215D-01 Symmetry=b2 MO Center= 5.2D-16, -4.4D-16, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.018009 1 O py 58 -1.747148 2 H py 81 -1.747148 3 H py 13 1.520946 1 O py 29 0.411780 1 O d -1 55 -0.272698 2 H py 78 -0.272698 3 H py 65 0.249121 2 H d -2 88 -0.249121 3 H d -2 66 0.137277 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.119779D-01 Symmetry=a1 MO Center= 9.3D-14, 1.8D-15, -2.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.618029 1 O s 49 -3.872902 2 H s 72 -3.872902 3 H s 17 2.576829 1 O pz 14 2.057732 1 O pz 4 1.477738 1 O s 48 -1.121840 2 H s 71 -1.121840 3 H s 59 -0.672363 2 H pz 82 -0.672363 3 H pz Vector 17 Occ=0.000000D+00 E= 2.999838D-01 Symmetry=b1 MO Center= 2.2D-14, 1.3D-28, 3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 3.953331 2 H px 80 3.953331 3 H px 15 -3.471051 1 O px 49 -3.011968 2 H s 72 3.011968 3 H s 59 -1.814183 2 H pz 82 1.814183 3 H pz 12 -1.151511 1 O px 50 0.905860 2 H s 73 -0.905860 3 H s Vector 18 Occ=0.000000D+00 E= 3.116443D-01 Symmetry=a1 MO Center= -2.2D-12, 1.9D-16, 7.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.790316 1 O s 49 -4.920016 2 H s 72 -4.920016 3 H s 4 4.099246 1 O s 57 2.078129 2 H px 80 -2.078129 3 H px 59 1.769912 2 H pz 82 1.769912 3 H pz 50 -0.759600 2 H s 73 -0.759600 3 H s Vector 19 Occ=0.000000D+00 E= 3.244684D-01 Symmetry=b1 MO Center= 1.8D-12, 5.2D-16, 8.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.924563 2 H s 72 -7.924563 3 H s 57 -3.092893 2 H px 80 -3.092893 3 H px 59 -2.091214 2 H pz 82 2.091214 3 H pz 50 2.016100 2 H s 73 -2.016100 3 H s 15 -1.905563 1 O px 12 -1.649179 1 O px Vector 20 Occ=0.000000D+00 E= 4.543652D-01 Symmetry=b1 MO Center= -1.2D-13, -7.9D-16, -2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.823965 2 H s 72 -9.823965 3 H s 12 -3.771658 1 O px 15 -3.147081 1 O px 57 -2.449220 2 H px 80 -2.449220 3 H px 31 1.986958 1 O d 1 48 1.988127 2 H s 71 -1.988127 3 H s 50 1.555406 2 H s Vector 21 Occ=0.000000D+00 E= 4.976238D-01 Symmetry=a1 MO Center= 3.1D-13, 1.5D-16, 6.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.928753 1 O s 49 -4.428221 2 H s 72 -4.428221 3 H s 4 1.649414 1 O s 32 1.191962 1 O d 2 59 1.139143 2 H pz 82 1.139143 3 H pz 30 -0.916598 1 O d 0 17 0.907446 1 O pz 14 -0.873992 1 O pz Vector 22 Occ=0.000000D+00 E= 5.483995D-01 Symmetry=a1 MO Center= 3.7D-14, -1.1D-15, -3.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.372260 1 O s 49 -2.139117 2 H s 72 -2.139117 3 H s 14 2.018249 1 O pz 17 1.911955 1 O pz 30 1.605281 1 O d 0 4 1.141895 1 O s 59 -0.973403 2 H pz 82 -0.973403 3 H pz 57 0.642357 2 H px Vector 23 Occ=0.000000D+00 E= 5.703271D-01 Symmetry=b2 MO Center= -1.0D-11, -8.3D-16, -3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.535321 1 O py 13 1.396491 1 O py 29 1.350739 1 O d -1 58 -1.348384 2 H py 81 -1.348384 3 H py 66 0.393016 2 H d -1 89 0.393016 3 H d -1 55 -0.323874 2 H py 78 -0.323874 3 H py 65 0.196289 2 H d -2 Vector 24 Occ=0.000000D+00 E= 5.705659D-01 Symmetry=a2 MO Center= 1.0D-11, -1.6D-15, 2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.938615 1 O d -2 58 -1.700624 2 H py 81 1.700624 3 H py 65 0.586367 2 H d -2 88 0.586367 3 H d -2 55 -0.501595 2 H py 78 0.501595 3 H py 66 0.419310 2 H d -1 89 -0.419310 3 H d -1 41 0.219474 1 O f -2 Vector 25 Occ=0.000000D+00 E= 6.554959D-01 Symmetry=a1 MO Center= 1.3D-13, 1.1D-15, 8.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.594022 1 O s 48 2.169427 2 H s 71 2.169427 3 H s 49 -2.121861 2 H s 72 -2.121861 3 H s 32 -1.228578 1 O d 2 4 -1.212620 1 O s 17 0.700176 1 O pz 30 0.690224 1 O d 0 57 0.658812 2 H px Vector 26 Occ=0.000000D+00 E= 6.863223D-01 Symmetry=b2 MO Center= -6.6D-14, 1.4D-14, 5.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.935490 1 O py 58 -1.511213 2 H py 81 -1.511213 3 H py 29 1.323071 1 O d -1 65 0.989369 2 H d -2 88 -0.989369 3 H d -2 16 0.829619 1 O py 55 -0.591608 2 H py 78 -0.591608 3 H py 10 -0.417939 1 O py Vector 27 Occ=0.000000D+00 E= 7.040403D-01 Symmetry=a1 MO Center= -1.7D-13, -1.4D-14, -6.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.723880 1 O s 4 8.833084 1 O s 14 6.359955 1 O pz 49 -5.693129 2 H s 72 -5.693129 3 H s 48 -4.465728 2 H s 71 -4.465728 3 H s 54 1.464109 2 H px 77 -1.464109 3 H px 17 1.257724 1 O pz Vector 28 Occ=0.000000D+00 E= 7.374515D-01 Symmetry=b2 MO Center= -4.9D-15, -1.8D-15, 1.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.397773 1 O py 29 -0.733982 1 O d -1 66 0.664962 2 H d -1 89 0.664962 3 H d -1 10 -0.396318 1 O py 58 -0.341010 2 H py 81 -0.341010 3 H py 65 -0.320670 2 H d -2 88 0.320670 3 H d -2 7 -0.160033 1 O py Vector 29 Occ=0.000000D+00 E= 7.380013D-01 Symmetry=b1 MO Center= 2.0D-13, -2.7D-16, 5.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.150065 2 H s 71 -2.150065 3 H s 49 -2.062408 2 H s 72 2.062408 3 H s 31 1.723296 1 O d 1 12 -0.983311 1 O px 59 0.718400 2 H pz 82 -0.718400 3 H pz 57 0.464149 2 H px 80 0.464149 3 H px Vector 30 Occ=0.000000D+00 E= 7.674530D-01 Symmetry=a2 MO Center= -7.2D-14, 2.2D-16, 5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.919841 2 H d -1 89 -0.919841 3 H d -1 58 -0.641907 2 H py 81 0.641907 3 H py 65 0.470387 2 H d -2 88 0.470387 3 H d -2 28 0.206418 1 O d -2 23 0.116257 1 O d -2 41 0.038363 1 O f -2 Vector 31 Occ=0.000000D+00 E= 7.886804D-01 Symmetry=b1 MO Center= -1.4D-13, 1.8D-15, 5.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.851179 1 O px 15 3.220632 1 O px 49 -3.036217 2 H s 72 3.036217 3 H s 59 2.826304 2 H pz 82 -2.826304 3 H pz 48 -2.132479 2 H s 71 2.132479 3 H s 57 -1.537541 2 H px 80 -1.537541 3 H px Vector 32 Occ=0.000000D+00 E= 7.934180D-01 Symmetry=a1 MO Center= -2.5D-13, 1.5D-15, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.252857 1 O s 49 -2.648361 2 H s 72 -2.648361 3 H s 48 2.264078 2 H s 71 2.264078 3 H s 32 -1.698517 1 O d 2 30 -1.103820 1 O d 0 57 1.060262 2 H px 80 -1.060262 3 H px 14 -0.942226 1 O pz Vector 33 Occ=0.000000D+00 E= 8.554062D-01 Symmetry=a1 MO Center= 2.5D-12, -5.1D-15, 8.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.712077 1 O s 5 4.865528 1 O s 49 -4.259387 2 H s 72 -4.259387 3 H s 59 1.927977 2 H pz 82 1.927977 3 H pz 57 1.863394 2 H px 80 -1.863394 3 H px 14 -1.253955 1 O pz 68 1.110937 2 H d 1 Vector 34 Occ=0.000000D+00 E= 8.620114D-01 Symmetry=b1 MO Center= -2.5D-12, 7.1D-16, 5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.818569 2 H s 72 -7.818569 3 H s 57 -3.873027 2 H px 80 -3.873027 3 H px 31 -2.180518 1 O d 1 48 -1.867983 2 H s 71 1.867983 3 H s 12 1.484268 1 O px 69 1.297744 2 H d 2 92 -1.297744 3 H d 2 Vector 35 Occ=0.000000D+00 E= 8.859346D-01 Symmetry=b2 MO Center= 3.7D-14, 5.0D-15, 4.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.799289 2 H d -1 89 0.799289 3 H d -1 29 -0.680794 1 O d -1 13 0.549801 1 O py 65 0.502070 2 H d -2 88 -0.502070 3 H d -2 58 -0.458762 2 H py 81 -0.458762 3 H py 10 0.433919 1 O py 16 0.397419 1 O py Vector 36 Occ=0.000000D+00 E= 9.654345D-01 Symmetry=b1 MO Center= 1.8D-14, 4.3D-16, 3.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.713039 1 O d 1 48 1.524299 2 H s 71 -1.524299 3 H s 49 -1.427315 2 H s 72 1.427315 3 H s 68 -1.037282 2 H d 1 91 -1.037282 3 H d 1 67 -0.967581 2 H d 0 90 0.967581 3 H d 0 54 -0.399706 2 H px Vector 37 Occ=0.000000D+00 E= 1.014284D+00 Symmetry=a1 MO Center= -1.2D-12, 3.2D-16, 5.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.532902 1 O s 48 -1.202383 2 H s 71 -1.202383 3 H s 69 1.023325 2 H d 2 92 1.023325 3 H d 2 5 0.886070 1 O s 67 -0.829323 2 H d 0 90 -0.829323 3 H d 0 57 -0.631789 2 H px 80 0.631789 3 H px Vector 38 Occ=0.000000D+00 E= 1.026914D+00 Symmetry=a2 MO Center= 4.1D-14, -2.6D-15, 4.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -1.338948 2 H d -2 88 -1.338948 3 H d -2 28 1.239802 1 O d -2 66 0.673565 2 H d -1 89 -0.673565 3 H d -1 58 0.428414 2 H py 81 -0.428414 3 H py 55 -0.081923 2 H py 78 0.081923 3 H py 23 -0.068521 1 O d -2 Vector 39 Occ=0.000000D+00 E= 1.081926D+00 Symmetry=b1 MO Center= 1.5D-12, 1.3D-15, -1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 11.677705 1 O px 49 -10.724062 2 H s 72 10.724062 3 H s 48 -8.592860 2 H s 71 8.592860 3 H s 31 -4.897994 1 O d 1 57 2.641977 2 H px 80 2.641977 3 H px 15 2.239565 1 O px 54 1.684019 2 H px Vector 40 Occ=0.000000D+00 E= 1.287936D+00 Symmetry=a2 MO Center= 9.1D-13, 1.5D-15, 2.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.748157 1 O d -2 55 -2.179634 2 H py 78 2.179634 3 H py 58 -1.302958 2 H py 81 1.302958 3 H py 66 1.034515 2 H d -1 89 -1.034515 3 H d -1 65 0.847672 2 H d -2 88 0.847672 3 H d -2 41 0.323253 1 O f -2 Vector 41 Occ=0.000000D+00 E= 1.320137D+00 Symmetry=a1 MO Center= 1.9D-14, 1.7D-16, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.091071 1 O pz 30 2.709015 1 O d 0 4 -2.376288 1 O s 56 -2.128966 2 H pz 79 -2.128966 3 H pz 32 -2.030977 1 O d 2 5 -1.879755 1 O s 49 1.481146 2 H s 72 1.481146 3 H s 59 -1.227144 2 H pz Vector 42 Occ=0.000000D+00 E= 1.344699D+00 Symmetry=b2 MO Center= -8.4D-13, -3.9D-16, 3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.154057 1 O py 55 -2.214621 2 H py 78 -2.214621 3 H py 29 2.091641 1 O d -1 58 -1.382478 2 H py 81 -1.382478 3 H py 65 1.112149 2 H d -2 88 -1.112149 3 H d -2 16 0.857824 1 O py 66 0.794812 2 H d -1 Vector 43 Occ=0.000000D+00 E= 1.532215D+00 Symmetry=a1 MO Center= -1.9D-14, 2.2D-16, 7.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 15.334862 1 O s 5 9.543237 1 O s 49 -6.894769 2 H s 72 -6.894769 3 H s 14 6.221553 1 O pz 48 -5.831179 2 H s 71 -5.831179 3 H s 54 2.815153 2 H px 77 -2.815153 3 H px 17 1.522573 1 O pz Vector 44 Occ=0.000000D+00 E= 1.576720D+00 Symmetry=b1 MO Center= -8.1D-14, 1.7D-16, 5.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.504964 1 O px 48 -3.983235 2 H s 71 3.983235 3 H s 49 -2.857759 2 H s 72 2.857759 3 H s 56 2.549551 2 H pz 79 -2.549551 3 H pz 15 2.087520 1 O px 59 2.072919 2 H pz 82 -2.072919 3 H pz Vector 45 Occ=0.000000D+00 E= 1.682151D+00 Symmetry=b1 MO Center= -3.5D-14, -5.9D-16, 4.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.197180 2 H s 72 -4.197180 3 H s 12 4.081500 1 O px 48 -2.544808 2 H s 71 2.544808 3 H s 31 -2.036017 1 O d 1 57 -1.941177 2 H px 80 -1.941177 3 H px 54 -1.699078 2 H px 77 -1.699078 3 H px Vector 46 Occ=0.000000D+00 E= 1.801561D+00 Symmetry=a1 MO Center= 3.1D-14, -4.1D-16, 1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -1.321406 2 H s 72 -1.321406 3 H s 5 1.278487 1 O s 14 -1.146107 1 O pz 2 0.916124 1 O s 48 0.841111 2 H s 71 0.841111 3 H s 4 0.710395 1 O s 68 0.704315 2 H d 1 91 -0.704315 3 H d 1 Vector 47 Occ=0.000000D+00 E= 1.931791D+00 Symmetry=b2 MO Center= -9.9D-15, -1.4D-15, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.994344 1 O d -1 40 -0.720512 1 O f -3 29 -0.613581 1 O d -1 16 -0.358063 1 O py 65 0.285553 2 H d -2 88 -0.285553 3 H d -2 13 0.234453 1 O py 58 0.198156 2 H py 81 0.198156 3 H py 66 0.085193 2 H d -1 Vector 48 Occ=0.000000D+00 E= 1.986313D+00 Symmetry=a2 MO Center= 3.1D-15, -2.3D-15, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -0.886257 1 O f -2 23 0.879087 1 O d -2 28 -0.838885 1 O d -2 65 0.261355 2 H d -2 88 0.261355 3 H d -2 66 0.216165 2 H d -1 89 -0.216165 3 H d -1 58 0.147373 2 H py 81 -0.147373 3 H py 55 0.118956 2 H py Vector 49 Occ=0.000000D+00 E= 2.010844D+00 Symmetry=a1 MO Center= 5.9D-14, -4.9D-16, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.005683 1 O s 48 -6.361338 2 H s 71 -6.361338 3 H s 14 4.502558 1 O pz 5 1.761329 1 O s 54 1.264917 2 H px 77 -1.264917 3 H px 32 1.166317 1 O d 2 56 1.148082 2 H pz 79 1.148082 3 H pz Vector 50 Occ=0.000000D+00 E= 2.063940D+00 Symmetry=a1 MO Center= -1.9D-13, 6.8D-16, -3.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.579040 1 O s 5 4.752403 1 O s 49 -3.890954 2 H s 72 -3.890954 3 H s 14 3.291354 1 O pz 48 -2.982044 2 H s 71 -2.982044 3 H s 54 2.287353 2 H px 77 -2.287353 3 H px 57 1.271605 2 H px Vector 51 Occ=0.000000D+00 E= 2.110408D+00 Symmetry=b2 MO Center= -9.9D-15, 4.6D-16, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.290588 1 O f -1 29 1.090642 1 O d -1 13 0.816329 1 O py 55 -0.502220 2 H py 78 -0.502220 3 H py 65 0.376603 2 H d -2 66 -0.378080 2 H d -1 88 -0.376603 3 H d -2 89 -0.378080 3 H d -1 40 -0.202373 1 O f -3 Vector 52 Occ=0.000000D+00 E= 2.120241D+00 Symmetry=b1 MO Center= -1.9D-13, 4.5D-16, -2.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.100265 2 H s 72 -4.100265 3 H s 31 -1.958007 1 O d 1 54 -1.777423 2 H px 77 -1.777423 3 H px 57 -1.673983 2 H px 80 -1.673983 3 H px 9 -1.227422 1 O px 56 -1.189194 2 H pz 79 1.189194 3 H pz Vector 53 Occ=0.000000D+00 E= 2.162103D+00 Symmetry=a1 MO Center= 2.9D-13, 5.3D-16, -1.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.028283 1 O s 48 -8.185645 2 H s 71 -8.185645 3 H s 14 5.721147 1 O pz 32 2.083024 1 O d 2 5 1.844011 1 O s 54 1.629335 2 H px 77 -1.629335 3 H px 56 1.194846 2 H pz 79 1.194846 3 H pz Vector 54 Occ=0.000000D+00 E= 2.370058D+00 Symmetry=b1 MO Center= 2.3D-13, 1.4D-15, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 13.593592 1 O px 48 -11.568152 2 H s 71 11.568152 3 H s 49 -8.261896 2 H s 72 8.261896 3 H s 31 -4.070563 1 O d 1 56 2.445523 2 H pz 79 -2.445523 3 H pz 54 2.231395 2 H px 77 2.231395 3 H px Vector 55 Occ=0.000000D+00 E= 2.379054D+00 Symmetry=b2 MO Center= -3.4D-14, 3.8D-16, -7.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.751608 1 O py 55 -2.414788 2 H py 78 -2.414788 3 H py 40 1.489731 1 O f -3 29 1.325994 1 O d -1 24 1.064442 1 O d -1 58 -0.928925 2 H py 81 -0.928925 3 H py 65 0.753049 2 H d -2 88 -0.753049 3 H d -2 Vector 56 Occ=0.000000D+00 E= 2.416440D+00 Symmetry=a1 MO Center= -2.6D-13, 3.2D-16, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.754275 1 O s 14 -2.795815 1 O pz 56 2.371690 2 H pz 79 2.371690 3 H pz 30 -1.697524 1 O d 0 48 -1.173243 2 H s 71 -1.173243 3 H s 25 -1.153438 1 O d 0 27 1.036711 1 O d 2 59 0.966431 2 H pz Vector 57 Occ=0.000000D+00 E= 2.509415D+00 Symmetry=b1 MO Center= -2.9D-14, -1.8D-16, -1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.330839 2 H s 71 -4.330839 3 H s 54 -2.678668 2 H px 77 -2.678668 3 H px 31 2.118840 1 O d 1 44 1.892495 1 O f 1 49 1.247048 2 H s 72 -1.247048 3 H s 56 1.110988 2 H pz 67 -1.115639 2 H d 0 Vector 58 Occ=0.000000D+00 E= 2.553222D+00 Symmetry=a2 MO Center= -1.7D-14, -3.1D-17, 4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.673139 2 H py 78 -2.673139 3 H py 28 -1.969342 1 O d -2 41 -1.701810 1 O f -2 23 -1.343976 1 O d -2 65 -0.917363 2 H d -2 88 -0.917363 3 H d -2 58 0.899665 2 H py 81 -0.899665 3 H py 66 -0.719108 2 H d -1 Vector 59 Occ=0.000000D+00 E= 3.235449D+00 Symmetry=b1 MO Center= -7.3D-14, -8.9D-17, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.951385 2 H s 71 -1.951385 3 H s 12 -1.606818 1 O px 49 -1.058421 2 H s 72 1.058421 3 H s 47 -0.952145 2 H s 70 0.952145 3 H s 56 -0.788723 2 H pz 79 0.788723 3 H pz 44 -0.705752 1 O f 1 Vector 60 Occ=0.000000D+00 E= 3.326518D+00 Symmetry=a1 MO Center= 1.3D-13, -5.2D-17, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.885629 1 O s 49 -1.159040 2 H s 72 -1.159040 3 H s 47 -1.006187 2 H s 70 -1.006187 3 H s 45 0.856315 1 O f 2 32 0.735962 1 O d 2 30 -0.720043 1 O d 0 43 -0.581171 1 O f 0 56 0.542522 2 H pz Vector 61 Occ=0.000000D+00 E= 3.547953D+00 Symmetry=b2 MO Center= 3.7D-16, 1.0D-16, 7.7D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.999845 1 O py 10 -1.004599 1 O py 61 0.339529 2 H d -1 84 0.339529 3 H d -1 60 0.320876 2 H d -2 83 -0.320876 3 H d -2 65 -0.283051 2 H d -2 88 0.283051 3 H d -2 16 -0.247513 1 O py 66 -0.241258 2 H d -1 Vector 62 Occ=0.000000D+00 E= 3.646550D+00 Symmetry=a2 MO Center= -2.2D-14, 3.8D-18, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.625938 2 H d -1 84 -0.625938 3 H d -1 60 -0.448231 2 H d -2 83 -0.448231 3 H d -2 65 0.414062 2 H d -2 88 0.414062 3 H d -2 52 0.300351 2 H py 75 -0.300351 3 H py 66 -0.268584 2 H d -1 89 0.268584 3 H d -1 Vector 63 Occ=0.000000D+00 E= 3.797899D+00 Symmetry=a1 MO Center= -1.1D-13, -9.1D-17, 3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.249595 1 O s 14 1.849456 1 O pz 48 -1.155487 2 H s 71 -1.155487 3 H s 54 1.110861 2 H px 77 -1.110861 3 H px 5 0.998649 1 O s 30 0.877213 1 O d 0 49 -0.743487 2 H s 72 -0.743487 3 H s Vector 64 Occ=0.000000D+00 E= 3.871603D+00 Symmetry=b1 MO Center= 1.1D-13, -3.7D-16, 4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.778918 1 O px 48 -1.927512 2 H s 71 1.927512 3 H s 31 -1.450371 1 O d 1 54 -1.150167 2 H px 77 -1.150167 3 H px 57 -0.943637 2 H px 80 -0.943637 3 H px 49 0.877845 2 H s 72 -0.877845 3 H s Vector 65 Occ=0.000000D+00 E= 3.916158D+00 Symmetry=b2 MO Center= 1.1D-13, 1.4D-16, 2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.714330 1 O py 55 -1.128442 2 H py 78 -1.128442 3 H py 29 0.712947 1 O d -1 52 0.642619 2 H py 75 0.642619 3 H py 60 0.550409 2 H d -2 83 -0.550409 3 H d -2 42 0.531443 1 O f -1 61 -0.443345 2 H d -1 Vector 66 Occ=0.000000D+00 E= 3.995249D+00 Symmetry=a2 MO Center= 6.5D-13, 4.6D-16, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.639899 2 H py 78 -1.639899 3 H py 28 -1.216603 1 O d -2 52 -0.882148 2 H py 75 0.882148 3 H py 66 -0.496396 2 H d -1 89 0.496396 3 H d -1 60 -0.473655 2 H d -2 83 -0.473655 3 H d -2 23 -0.289738 1 O d -2 Vector 67 Occ=0.000000D+00 E= 4.007390D+00 Symmetry=b2 MO Center= -7.2D-13, 1.6D-15, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.081869 1 O py 55 -1.491358 2 H py 78 -1.491358 3 H py 29 0.824648 1 O d -1 52 0.727828 2 H py 75 0.727828 3 H py 61 0.611020 2 H d -1 84 0.611020 3 H d -1 10 0.471934 1 O py 65 0.442629 2 H d -2 Vector 68 Occ=0.000000D+00 E= 4.014660D+00 Symmetry=a1 MO Center= 3.4D-13, -1.9D-15, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.913778 1 O s 56 2.338693 2 H pz 79 2.338693 3 H pz 14 -1.559565 1 O pz 30 -1.484687 1 O d 0 48 -1.335412 2 H s 71 -1.335412 3 H s 5 1.274457 1 O s 49 -1.170109 2 H s 72 -1.170109 3 H s Vector 69 Occ=0.000000D+00 E= 4.067501D+00 Symmetry=b1 MO Center= -3.0D-13, -5.9D-17, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.016886 1 O px 48 -3.350694 2 H s 71 3.350694 3 H s 49 -2.594503 2 H s 72 2.594503 3 H s 56 2.012800 2 H pz 79 -2.012800 3 H pz 9 1.361267 1 O px 59 0.952468 2 H pz 82 -0.952468 3 H pz Vector 70 Occ=0.000000D+00 E= 4.208928D+00 Symmetry=a1 MO Center= 1.6D-13, 1.8D-17, 2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.509760 1 O s 5 4.568786 1 O s 48 -3.996357 2 H s 71 -3.996357 3 H s 49 -3.739533 2 H s 72 -3.739533 3 H s 14 3.058551 1 O pz 54 2.548701 2 H px 77 -2.548701 3 H px 11 1.978778 1 O pz Vector 71 Occ=0.000000D+00 E= 4.347561D+00 Symmetry=b1 MO Center= -2.8D-14, 9.2D-17, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.752969 1 O px 48 -2.962705 2 H s 71 2.962705 3 H s 31 -1.596704 1 O d 1 54 -0.834829 2 H px 77 -0.834829 3 H px 56 0.812544 2 H pz 79 -0.812544 3 H pz 51 0.746421 2 H px 74 0.746421 3 H px Vector 72 Occ=0.000000D+00 E= 4.701523D+00 Symmetry=a2 MO Center= 1.2D-13, -4.6D-16, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.741309 1 O d -2 55 -1.657040 2 H py 78 1.657040 3 H py 41 1.328140 1 O f -2 28 0.861689 1 O d -2 60 0.854840 2 H d -2 83 0.854840 3 H d -2 61 0.769741 2 H d -1 84 -0.769741 3 H d -1 52 -0.395076 2 H py Vector 73 Occ=0.000000D+00 E= 4.740242D+00 Symmetry=b1 MO Center= -6.6D-14, 7.5D-16, 4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.488487 2 H s 71 -5.488487 3 H s 54 -3.802630 2 H px 77 -3.802630 3 H px 49 3.698867 2 H s 72 -3.698867 3 H s 9 -2.752530 1 O px 12 -2.373916 1 O px 26 1.512519 1 O d 1 57 -1.223541 2 H px Vector 74 Occ=0.000000D+00 E= 4.794214D+00 Symmetry=b1 MO Center= 3.4D-13, -1.6D-17, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.110923 1 O px 49 -2.942789 2 H s 72 2.942789 3 H s 56 2.796907 2 H pz 79 -2.796907 3 H pz 48 -2.493859 2 H s 71 2.493859 3 H s 9 2.185471 1 O px 44 1.753587 1 O f 1 62 -0.938990 2 H d 0 Vector 75 Occ=0.000000D+00 E= 4.809425D+00 Symmetry=a1 MO Center= -3.3D-13, -5.6D-17, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.369760 1 O s 48 -3.407220 2 H s 71 -3.407220 3 H s 5 2.046426 1 O s 54 1.929199 2 H px 77 -1.929199 3 H px 49 -1.718027 2 H s 72 -1.718027 3 H s 14 1.649902 1 O pz 11 1.447827 1 O pz Vector 76 Occ=0.000000D+00 E= 5.005168D+00 Symmetry=b2 MO Center= -1.1D-13, -1.5D-16, 2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.806446 1 O py 13 1.800622 1 O py 55 -1.580082 2 H py 78 -1.580082 3 H py 24 1.171952 1 O d -1 40 0.893403 1 O f -3 60 0.871540 2 H d -2 83 -0.871540 3 H d -2 7 -0.733715 1 O py 29 0.695541 1 O d -1 Vector 77 Occ=0.000000D+00 E= 5.175185D+00 Symmetry=a1 MO Center= 4.0D-14, 1.9D-16, 6.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.782978 1 O s 48 -6.328040 2 H s 71 -6.328040 3 H s 14 3.554123 1 O pz 27 1.983478 1 O d 2 5 1.963799 1 O s 56 1.836205 2 H pz 79 1.836205 3 H pz 11 1.553094 1 O pz 32 1.455318 1 O d 2 Vector 78 Occ=0.000000D+00 E= 5.614086D+00 Symmetry=a1 MO Center= 5.9D-14, 2.1D-17, 1.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.921215 1 O s 48 -5.876964 2 H s 71 -5.876964 3 H s 14 4.644801 1 O pz 11 3.001652 1 O pz 54 1.993803 2 H px 77 -1.993803 3 H px 5 1.963416 1 O s 25 1.240172 1 O d 0 49 -1.189594 2 H s Vector 79 Occ=0.000000D+00 E= 5.953070D+00 Symmetry=b1 MO Center= 8.1D-15, 1.3D-16, -5.0D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -8.370058 2 H s 71 8.370058 3 H s 12 7.920664 1 O px 49 -4.140987 2 H s 72 4.140987 3 H s 9 3.409328 1 O px 31 -2.616745 1 O d 1 26 -2.200167 1 O d 1 54 1.997625 2 H px 77 1.997625 3 H px Vector 80 Occ=0.000000D+00 E= 6.130233D+00 Symmetry=b2 MO Center= -1.4D-15, 2.1D-16, -1.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.154375 1 O f -1 42 -0.717159 1 O f -1 33 -0.436045 1 O f -3 13 -0.362506 1 O py 29 -0.363650 1 O d -1 55 0.258258 2 H py 78 0.258258 3 H py 40 0.213598 1 O f -3 65 -0.188836 2 H d -2 88 0.188836 3 H d -2 Vector 81 Occ=0.000000D+00 E= 6.303586D+00 Symmetry=a1 MO Center= -6.2D-15, -5.4D-16, -1.2D-04, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.282297 1 O s 36 -0.932183 1 O f 0 14 0.867008 1 O pz 48 -0.777165 2 H s 71 -0.777165 3 H s 38 -0.718968 1 O f 2 54 0.404893 2 H px 77 -0.404893 3 H px 5 0.400782 1 O s 11 -0.390386 1 O pz Vector 82 Occ=0.000000D+00 E= 6.532543D+00 Symmetry=b2 MO Center= -3.5D-15, -3.7D-16, -1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.994607 1 O d -1 33 0.956056 1 O f -3 19 -0.704839 1 O d -1 10 0.679036 1 O py 35 0.440398 1 O f -1 29 -0.425034 1 O d -1 60 0.395104 2 H d -2 83 -0.395104 3 H d -2 52 -0.349808 2 H py 75 -0.349808 3 H py Vector 83 Occ=0.000000D+00 E= 6.601745D+00 Symmetry=b2 MO Center= 1.4D-14, 4.9D-16, -8.0D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.550955 1 O py 19 -1.005388 1 O d -1 55 -0.779346 2 H py 78 -0.779346 3 H py 33 -0.741141 1 O f -3 24 0.730438 1 O d -1 40 0.505782 1 O f -3 65 0.291528 2 H d -2 66 0.292004 2 H d -1 88 -0.291528 3 H d -2 Vector 84 Occ=0.000000D+00 E= 6.678019D+00 Symmetry=a1 MO Center= -1.6D-14, 3.2D-16, -1.4D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.325978 1 O d 0 20 -1.102532 1 O d 0 14 1.057472 1 O pz 4 0.726759 1 O s 56 -0.551099 2 H pz 79 -0.551099 3 H pz 22 -0.471707 1 O d 2 32 -0.459859 1 O d 2 11 0.455802 1 O pz 54 0.414074 2 H px Vector 85 Occ=0.000000D+00 E= 6.690903D+00 Symmetry=b1 MO Center= 4.0D-14, -4.7D-15, -4.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.993852 2 H s 71 -1.993852 3 H s 9 -1.657698 1 O px 26 1.079503 1 O d 1 39 1.021094 1 O f 3 54 -0.846656 2 H px 77 -0.846656 3 H px 12 -0.821760 1 O px 37 -0.717570 1 O f 1 31 0.708971 1 O d 1 Vector 86 Occ=0.000000D+00 E= 6.696411D+00 Symmetry=a2 MO Center= -1.3D-14, 4.6D-15, -3.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.144521 1 O d -2 23 -1.073771 1 O d -2 55 0.968220 2 H py 78 -0.968220 3 H py 41 -0.632388 1 O f -2 34 0.559203 1 O f -2 28 -0.419759 1 O d -2 65 -0.413298 2 H d -2 88 -0.413298 3 H d -2 58 0.277426 2 H py Vector 87 Occ=0.000000D+00 E= 6.716510D+00 Symmetry=a2 MO Center= -4.3D-15, 3.6D-16, -1.2D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.212307 1 O f -2 23 1.198002 1 O d -2 18 -0.541702 1 O d -2 52 -0.439676 2 H py 75 0.439676 3 H py 60 0.431072 2 H d -2 83 0.431072 3 H d -2 61 0.380087 2 H d -1 84 -0.380087 3 H d -1 28 -0.368316 1 O d -2 Vector 88 Occ=0.000000D+00 E= 6.891466D+00 Symmetry=a1 MO Center= -1.5D-14, 1.1D-16, 5.1D-03, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.399274 1 O pz 38 0.897072 1 O f 2 2 -0.888290 1 O s 4 0.827327 1 O s 48 -0.782210 2 H s 71 -0.782210 3 H s 36 -0.712666 1 O f 0 1 -0.665660 1 O s 56 -0.654993 2 H pz 79 -0.654993 3 H pz Vector 89 Occ=0.000000D+00 E= 7.254129D+00 Symmetry=a1 MO Center= 8.4D-14, 2.1D-17, -6.9D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.913052 1 O s 27 1.917206 1 O d 2 25 -1.426819 1 O d 0 48 -1.311476 2 H s 71 -1.311476 3 H s 22 -0.989187 1 O d 2 56 0.926236 2 H pz 79 0.926236 3 H pz 47 -0.807742 2 H s 70 -0.807742 3 H s Vector 90 Occ=0.000000D+00 E= 7.276521D+00 Symmetry=b1 MO Center= -1.2D-13, 4.0D-17, -3.1D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -3.116341 2 H s 71 3.116341 3 H s 12 2.967009 1 O px 26 -2.487191 1 O d 1 9 1.884904 1 O px 49 -1.314159 2 H s 72 1.314159 3 H s 37 -1.074656 1 O f 1 47 -1.074677 2 H s 70 1.074677 3 H s Vector 91 Occ=0.000000D+00 E= 8.109640D+00 Symmetry=b1 MO Center= 1.1D-14, 2.0D-17, 6.8D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.063866 2 H s 71 -5.063866 3 H s 9 -3.939841 1 O px 12 -3.079824 1 O px 54 -1.998834 2 H px 77 -1.998834 3 H px 56 -1.895770 2 H pz 79 1.895770 3 H pz 49 1.799172 2 H s 72 -1.799172 3 H s Vector 92 Occ=0.000000D+00 E= 1.448646D+01 Symmetry=a1 MO Center= 6.9D-15, -1.4D-17, 5.0D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 7.494733 1 O s 1 4.660935 1 O s 4 3.840751 1 O s 11 2.927283 1 O pz 48 -2.796030 2 H s 71 -2.796030 3 H s 3 -2.690270 1 O s 54 2.033377 2 H px 77 -2.033377 3 H px 56 1.798564 2 H pz center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.13140322 moments of inertia (a.u.) ------------------ 2.274156166154 0.000000000000 0.000000000000 0.000000000000 6.489647888880 0.000000000000 0.000000000000 0.000000000000 4.215491722726 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 0.710500 0.515848 0.515848 -0.321196 2 2 0 0 -3.390422 -3.786592 -3.786592 4.182762 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 -5.871793 -2.935896 -2.935896 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.915947 -3.479475 -3.479475 2.043004 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local 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 10.0 434 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 NWChem DFT Gradient Module -------------------------- charge = 0.00 wavefunction = closed shell Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.257546 0.000000 0.000000 -0.000035 2 H 1.446161 0.000000 0.869587 -0.000051 0.000000 0.000017 3 H -1.446161 0.000000 0.869587 0.000051 0.000000 0.000017 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 3.91 | ---------------------------------------- | WALL | 0.01 | 19.69 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -76.38036077 -3.4D-05 0.00004 0.00003 0.00296 0.00655 237.5 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97026 -0.00003 2 Stretch 1 3 0.97026 -0.00003 3 Bend 2 1 3 104.13451 -0.00004 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O aug-cc-pVTZ 14 46 5s4p3d2f H aug-cc-pVTZ 9 23 4s3p2d Symmetry analysis of basis -------------------------- a1 35 a2 12 b1 27 b2 18 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local 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 10.0 434 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 : 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 b2 Time after variat. SCF: 238.4 Time prior to 1st pass: 238.4 Grid_pts file = ./H2O_aug_VTZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.01 26014340 Stack Space remaining (MW): 78.64 78642604 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3803610552 -8.55D+01 3.73D-06 2.12D-07 254.5 d= 0,ls=0.0,diis 2 -76.3803610532 1.96D-09 2.32D-06 3.00D-07 259.7 Total DFT energy = -76.380361053226 One electron energy = -122.762923435451 Coulomb energy = 46.534449237519 Exchange-Corr. energy = -9.223782766358 Nuclear repulsion energy = 9.071895911065 Numeric. integr. density = 10.000002221673 Total iterative time = 21.3s 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=-1.876178D+01 Symmetry=a1 MO Center= -3.4D-21, 6.7D-34, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.972587 1 O s 3 0.051678 1 O s Vector 2 Occ=2.000000D+00 E=-9.280446D-01 Symmetry=a1 MO Center= -1.3D-15, -3.5D-16, 6.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.483524 1 O s 4 0.273849 1 O s 3 0.141493 1 O s 47 0.094768 2 H s 70 0.094768 3 H s 11 0.081504 1 O pz 48 0.079320 2 H s 71 0.079320 3 H s 8 0.069535 1 O pz 5 0.032534 1 O s Vector 3 Occ=2.000000D+00 E=-4.804943D-01 Symmetry=b1 MO Center= 9.3D-16, -2.8D-16, 8.0D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.327301 1 O px 6 0.300373 1 O px 48 0.226637 2 H s 71 -0.226637 3 H s 47 0.147598 2 H s 70 -0.147598 3 H s 12 0.135902 1 O px 49 0.068940 2 H s 72 -0.068940 3 H s 56 -0.026165 2 H pz Vector 4 Occ=2.000000D+00 E=-3.430970D-01 Symmetry=a1 MO Center= -5.0D-16, 3.1D-30, -2.0D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 -0.362046 1 O pz 4 0.345592 1 O s 8 -0.319394 1 O pz 2 0.201768 1 O s 14 -0.198304 1 O pz 48 -0.175275 2 H s 71 -0.175275 3 H s 5 0.113197 1 O s 47 -0.086757 2 H s 70 -0.086757 3 H s Vector 5 Occ=2.000000D+00 E=-2.655101D-01 Symmetry=b2 MO Center= -6.2D-16, 3.5D-16, -8.9D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.430951 1 O py 7 0.363980 1 O py 13 0.315273 1 O py 16 0.057521 1 O py 55 0.032008 2 H py 78 0.032008 3 H py 58 0.027131 2 H py 81 0.027131 3 H py Vector 6 Occ=0.000000D+00 E=-3.539235D-02 Symmetry=a1 MO Center= -2.6D-14, -1.9D-15, 7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.413557 2 H s 73 0.413557 3 H s 4 -0.285523 1 O s 49 0.204385 2 H s 72 0.204385 3 H s 14 -0.156875 1 O pz 2 -0.151611 1 O s 11 -0.119384 1 O pz 5 -0.114965 1 O s 48 0.105686 2 H s Vector 7 Occ=0.000000D+00 E= 1.630248D-02 Symmetry=b1 MO Center= 2.4D-14, 5.7D-29, 7.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.367692 2 H s 73 -2.367692 3 H s 49 0.664169 2 H s 72 -0.664169 3 H s 15 -0.481598 1 O px 12 -0.330156 1 O px 48 0.152377 2 H s 71 -0.152377 3 H s 9 -0.138342 1 O px 6 -0.106574 1 O px Vector 8 Occ=0.000000D+00 E= 6.940165D-02 Symmetry=a1 MO Center= 3.5D-15, 1.2D-17, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.978141 1 O s 49 -2.033426 2 H s 72 -2.033426 3 H s 17 1.298861 1 O pz 4 1.187252 1 O s 50 -0.941381 2 H s 73 -0.941381 3 H s 57 0.607868 2 H px 80 -0.607868 3 H px 59 0.483973 2 H pz Vector 9 Occ=0.000000D+00 E= 8.711301D-02 Symmetry=b2 MO Center= -2.9D-15, -4.3D-14, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.461910 1 O py 58 -0.274033 2 H py 81 -0.274033 3 H py 10 -0.140905 1 O py 7 -0.133814 1 O py 13 -0.119469 1 O py 29 0.116263 1 O d -1 65 0.036834 2 H d -2 88 -0.036834 3 H d -2 Vector 10 Occ=0.000000D+00 E= 9.404859D-02 Symmetry=a1 MO Center= -4.4D-13, 5.3D-14, 2.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.309925 1 O s 17 -1.177989 1 O pz 4 0.564335 1 O s 50 -0.545637 2 H s 73 -0.545637 3 H s 57 0.438113 2 H px 80 -0.438113 3 H px 14 0.376257 1 O pz 59 0.365584 2 H pz 82 0.365584 3 H pz Vector 11 Occ=0.000000D+00 E= 1.026974D-01 Symmetry=b1 MO Center= 3.3D-13, 2.9D-28, 8.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 3.054153 2 H s 73 -3.054153 3 H s 49 2.082250 2 H s 72 -2.082250 3 H s 15 -1.534303 1 O px 57 -0.929069 2 H px 59 -0.925314 2 H pz 80 -0.929069 3 H px 82 0.925314 3 H pz 12 -0.527669 1 O px Vector 12 Occ=0.000000D+00 E= 1.420202D-01 Symmetry=b1 MO Center= 9.1D-14, -1.3D-28, -6.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.107288 1 O px 49 -2.601216 2 H s 72 2.601216 3 H s 50 -2.192245 2 H s 73 2.192245 3 H s 12 1.216133 1 O px 48 -0.841303 2 H s 71 0.841303 3 H s 31 -0.542443 1 O d 1 54 0.123406 2 H px Vector 13 Occ=0.000000D+00 E= 1.602119D-01 Symmetry=a1 MO Center= -5.3D-16, -4.3D-15, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.616478 1 O s 49 -1.729140 2 H s 72 -1.729140 3 H s 59 1.019395 2 H pz 82 1.019395 3 H pz 57 -0.593772 2 H px 80 0.593772 3 H px 17 -0.471436 1 O pz 4 0.455758 1 O s 30 -0.429105 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.818228D-01 Symmetry=a2 MO Center= 2.5D-15, 1.2D-16, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.597518 2 H py 81 -1.597518 3 H py 28 -0.486444 1 O d -2 55 0.222296 2 H py 78 -0.222296 3 H py 65 -0.182352 2 H d -2 88 -0.182352 3 H d -2 66 -0.168170 2 H d -1 89 0.168170 3 H d -1 41 -0.070819 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.086445D-01 Symmetry=b2 MO Center= 1.3D-15, -4.1D-17, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.018358 1 O py 58 -1.747439 2 H py 81 -1.747439 3 H py 13 1.521066 1 O py 29 0.411696 1 O d -1 55 -0.272687 2 H py 78 -0.272687 3 H py 65 0.249217 2 H d -2 88 -0.249217 3 H d -2 66 0.137178 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.119935D-01 Symmetry=a1 MO Center= 2.0D-14, -4.2D-15, -2.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.617181 1 O s 49 -3.872651 2 H s 72 -3.872651 3 H s 17 2.577016 1 O pz 14 2.057808 1 O pz 4 1.478060 1 O s 48 -1.121555 2 H s 71 -1.121555 3 H s 59 -0.673171 2 H pz 82 -0.673171 3 H pz Vector 17 Occ=0.000000D+00 E= 2.999694D-01 Symmetry=b1 MO Center= 4.6D-15, 2.5D-30, 3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 3.950491 2 H px 80 3.950491 3 H px 15 -3.472213 1 O px 49 -3.004269 2 H s 72 3.004269 3 H s 59 -1.814367 2 H pz 82 1.814367 3 H pz 12 -1.151921 1 O px 50 0.906721 2 H s 73 -0.906721 3 H s Vector 18 Occ=0.000000D+00 E= 3.116297D-01 Symmetry=a1 MO Center= 8.7D-15, 8.3D-17, 7.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.789345 1 O s 49 -4.919404 2 H s 72 -4.919404 3 H s 4 4.099618 1 O s 57 2.078592 2 H px 80 -2.078592 3 H px 59 1.769322 2 H pz 82 1.769322 3 H pz 50 -0.759568 2 H s 73 -0.759568 3 H s Vector 19 Occ=0.000000D+00 E= 3.244674D-01 Symmetry=b1 MO Center= -9.5D-14, -2.7D-16, 8.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.923941 2 H s 72 -7.923941 3 H s 57 -3.094004 2 H px 80 -3.094004 3 H px 59 -2.089981 2 H pz 82 2.089981 3 H pz 50 2.015656 2 H s 73 -2.015656 3 H s 15 -1.904979 1 O px 12 -1.649017 1 O px Vector 20 Occ=0.000000D+00 E= 4.543708D-01 Symmetry=b1 MO Center= -1.9D-13, 1.3D-15, -2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.819345 2 H s 72 -9.819345 3 H s 12 -3.772786 1 O px 15 -3.147583 1 O px 57 -2.447583 2 H px 80 -2.447583 3 H px 31 1.987556 1 O d 1 48 1.988915 2 H s 71 -1.988915 3 H s 50 1.555002 2 H s Vector 21 Occ=0.000000D+00 E= 4.975686D-01 Symmetry=a1 MO Center= 2.2D-13, 1.6D-17, 6.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.933768 1 O s 49 -4.431193 2 H s 72 -4.431193 3 H s 4 1.651334 1 O s 32 1.191605 1 O d 2 59 1.139427 2 H pz 82 1.139427 3 H pz 30 -0.916110 1 O d 0 17 0.907736 1 O pz 14 -0.873104 1 O pz Vector 22 Occ=0.000000D+00 E= 5.484229D-01 Symmetry=a1 MO Center= 2.8D-14, 2.8D-17, -3.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.368413 1 O s 49 -2.136706 2 H s 72 -2.136706 3 H s 14 2.017472 1 O pz 17 1.911381 1 O pz 30 1.604793 1 O d 0 4 1.140906 1 O s 59 -0.973978 2 H pz 82 -0.973978 3 H pz 57 0.641879 2 H px Vector 23 Occ=0.000000D+00 E= 5.703128D-01 Symmetry=b2 MO Center= -1.2D-11, 2.0D-15, -3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.535072 1 O py 13 1.395069 1 O py 29 1.350011 1 O d -1 58 -1.347898 2 H py 81 -1.347898 3 H py 66 0.392813 2 H d -1 89 0.392813 3 H d -1 55 -0.323590 2 H py 78 -0.323590 3 H py 65 0.195990 2 H d -2 Vector 24 Occ=0.000000D+00 E= 5.705385D-01 Symmetry=a2 MO Center= 1.2D-11, -1.8D-15, 2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.938891 1 O d -2 58 -1.700458 2 H py 81 1.700458 3 H py 65 0.586426 2 H d -2 88 0.586426 3 H d -2 55 -0.501606 2 H py 78 0.501606 3 H py 66 0.419283 2 H d -1 89 -0.419283 3 H d -1 41 0.219460 1 O f -2 Vector 25 Occ=0.000000D+00 E= 6.554635D-01 Symmetry=a1 MO Center= 6.1D-14, 1.1D-15, 8.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.596955 1 O s 48 2.167821 2 H s 71 2.167821 3 H s 49 -2.123535 2 H s 72 -2.123535 3 H s 32 -1.228698 1 O d 2 4 -1.210145 1 O s 17 0.701426 1 O pz 30 0.692130 1 O d 0 57 0.659592 2 H px Vector 26 Occ=0.000000D+00 E= 6.863224D-01 Symmetry=b2 MO Center= -4.9D-14, -3.6D-15, 5.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.935723 1 O py 58 -1.511968 2 H py 81 -1.511968 3 H py 29 1.323818 1 O d -1 65 0.989880 2 H d -2 88 -0.989880 3 H d -2 16 0.830675 1 O py 55 -0.591670 2 H py 78 -0.591670 3 H py 10 -0.417637 1 O py Vector 27 Occ=0.000000D+00 E= 7.040432D-01 Symmetry=a1 MO Center= 3.6D-13, -5.1D-15, -6.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.723553 1 O s 4 8.834459 1 O s 14 6.359649 1 O pz 49 -5.693144 2 H s 72 -5.693144 3 H s 48 -4.466125 2 H s 71 -4.466125 3 H s 54 1.464538 2 H px 77 -1.464538 3 H px 17 1.257616 1 O pz Vector 28 Occ=0.000000D+00 E= 7.374622D-01 Symmetry=b2 MO Center= 9.9D-15, -5.1D-15, 1.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.399544 1 O py 29 -0.733436 1 O d -1 66 0.664970 2 H d -1 89 0.664970 3 H d -1 10 -0.396716 1 O py 58 -0.341530 2 H py 81 -0.341530 3 H py 65 -0.320264 2 H d -2 88 0.320264 3 H d -2 7 -0.160192 1 O py Vector 29 Occ=0.000000D+00 E= 7.379950D-01 Symmetry=b1 MO Center= -2.5D-13, -2.6D-17, 5.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.148135 2 H s 71 -2.148135 3 H s 49 -2.062148 2 H s 72 2.062148 3 H s 31 1.722053 1 O d 1 12 -0.980591 1 O px 59 0.719378 2 H pz 82 -0.719378 3 H pz 57 0.462644 2 H px 80 0.462644 3 H px Vector 30 Occ=0.000000D+00 E= 7.674270D-01 Symmetry=a2 MO Center= -9.7D-14, -3.8D-15, 5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.919877 2 H d -1 89 -0.919877 3 H d -1 58 -0.641503 2 H py 81 0.641503 3 H py 65 0.469973 2 H d -2 88 0.469973 3 H d -2 28 0.206626 1 O d -2 23 0.116188 1 O d -2 41 0.038243 1 O f -2 Vector 31 Occ=0.000000D+00 E= 7.886505D-01 Symmetry=b1 MO Center= -6.7D-13, 6.0D-15, 5.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.852060 1 O px 15 3.221259 1 O px 49 -3.039466 2 H s 72 3.039466 3 H s 59 2.825643 2 H pz 82 -2.825643 3 H pz 48 -2.133218 2 H s 71 2.133218 3 H s 57 -1.536108 2 H px 80 -1.536108 3 H px Vector 32 Occ=0.000000D+00 E= 7.934813D-01 Symmetry=a1 MO Center= -2.7D-13, 1.0D-14, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.254112 1 O s 49 -2.649685 2 H s 72 -2.649685 3 H s 48 2.264792 2 H s 71 2.264792 3 H s 32 -1.699560 1 O d 2 30 -1.103420 1 O d 0 57 1.061219 2 H px 80 -1.061219 3 H px 14 -0.942722 1 O pz Vector 33 Occ=0.000000D+00 E= 8.554061D-01 Symmetry=a1 MO Center= -3.4D-13, -4.5D-15, 8.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.712456 1 O s 5 4.864419 1 O s 49 -4.258512 2 H s 72 -4.258512 3 H s 59 1.927473 2 H pz 82 1.927473 3 H pz 57 1.863321 2 H px 80 -1.863321 3 H px 14 -1.253607 1 O pz 68 1.110812 2 H d 1 Vector 34 Occ=0.000000D+00 E= 8.620026D-01 Symmetry=b1 MO Center= 9.4D-13, -5.7D-16, 5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.815578 2 H s 72 -7.815578 3 H s 57 -3.872769 2 H px 80 -3.872769 3 H px 31 -2.180857 1 O d 1 48 -1.869447 2 H s 71 1.869447 3 H s 12 1.485766 1 O px 69 1.297920 2 H d 2 92 -1.297920 3 H d 2 Vector 35 Occ=0.000000D+00 E= 8.859444D-01 Symmetry=b2 MO Center= 3.7D-14, 3.9D-15, 4.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.799591 2 H d -1 89 0.799591 3 H d -1 29 -0.681277 1 O d -1 13 0.550129 1 O py 65 0.501910 2 H d -2 88 -0.501910 3 H d -2 58 -0.458814 2 H py 81 -0.458814 3 H py 10 0.433860 1 O py 16 0.397426 1 O py Vector 36 Occ=0.000000D+00 E= 9.654349D-01 Symmetry=b1 MO Center= -6.4D-14, -3.5D-16, 3.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.713622 1 O d 1 48 1.524246 2 H s 71 -1.524246 3 H s 49 -1.428391 2 H s 72 1.428391 3 H s 68 -1.037071 2 H d 1 91 -1.037071 3 H d 1 67 -0.966889 2 H d 0 90 0.966889 3 H d 0 54 -0.399362 2 H px Vector 37 Occ=0.000000D+00 E= 1.014207D+00 Symmetry=a1 MO Center= -9.9D-13, 5.6D-16, 5.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.530979 1 O s 48 -1.200251 2 H s 71 -1.200251 3 H s 69 1.022933 2 H d 2 92 1.022933 3 H d 2 5 0.887771 1 O s 67 -0.829253 2 H d 0 90 -0.829253 3 H d 0 57 -0.631235 2 H px 80 0.631235 3 H px Vector 38 Occ=0.000000D+00 E= 1.026862D+00 Symmetry=a2 MO Center= 4.2D-14, -4.1D-15, 4.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -1.338995 2 H d -2 88 -1.338995 3 H d -2 28 1.238252 1 O d -2 66 0.672613 2 H d -1 89 -0.672613 3 H d -1 58 0.428910 2 H py 81 -0.428910 3 H py 55 -0.081414 2 H py 78 0.081414 3 H py 23 -0.068617 1 O d -2 Vector 39 Occ=0.000000D+00 E= 1.081919D+00 Symmetry=b1 MO Center= 1.6D-12, 4.5D-15, -1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 11.681074 1 O px 49 -10.719182 2 H s 72 10.719182 3 H s 48 -8.594864 2 H s 71 8.594864 3 H s 31 -4.899527 1 O d 1 57 2.640334 2 H px 80 2.640334 3 H px 15 2.240156 1 O px 54 1.684686 2 H px Vector 40 Occ=0.000000D+00 E= 1.287940D+00 Symmetry=a2 MO Center= 2.9D-14, 5.3D-17, 2.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.749259 1 O d -2 55 -2.179728 2 H py 78 2.179728 3 H py 58 -1.302752 2 H py 81 1.302752 3 H py 66 1.034521 2 H d -1 89 -1.034521 3 H d -1 65 0.847276 2 H d -2 88 0.847276 3 H d -2 41 0.323201 1 O f -2 Vector 41 Occ=0.000000D+00 E= 1.320338D+00 Symmetry=a1 MO Center= 3.0D-13, 4.8D-16, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.089542 1 O pz 30 2.708556 1 O d 0 4 -2.382582 1 O s 56 -2.129580 2 H pz 79 -2.129580 3 H pz 32 -2.031146 1 O d 2 5 -1.883562 1 O s 49 1.483841 2 H s 72 1.483841 3 H s 59 -1.227729 2 H pz Vector 42 Occ=0.000000D+00 E= 1.344754D+00 Symmetry=b2 MO Center= -5.6D-15, -5.4D-16, 3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.154276 1 O py 55 -2.214638 2 H py 78 -2.214638 3 H py 29 2.091242 1 O d -1 58 -1.382555 2 H py 81 -1.382555 3 H py 65 1.112568 2 H d -2 88 -1.112568 3 H d -2 16 0.857861 1 O py 66 0.794431 2 H d -1 Vector 43 Occ=0.000000D+00 E= 1.532181D+00 Symmetry=a1 MO Center= -2.0D-13, -3.5D-16, 7.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 15.335400 1 O s 5 9.543848 1 O s 49 -6.895295 2 H s 72 -6.895295 3 H s 14 6.221844 1 O pz 48 -5.831126 2 H s 71 -5.831126 3 H s 54 2.816504 2 H px 77 -2.816504 3 H px 17 1.522528 1 O pz Vector 44 Occ=0.000000D+00 E= 1.576461D+00 Symmetry=b1 MO Center= -3.0D-13, -1.1D-16, 5.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.512607 1 O px 48 -3.988398 2 H s 71 3.988398 3 H s 49 -2.857073 2 H s 72 2.857073 3 H s 56 2.549211 2 H pz 79 -2.549211 3 H pz 15 2.087780 1 O px 59 2.072140 2 H pz 82 -2.072140 3 H pz Vector 45 Occ=0.000000D+00 E= 1.682186D+00 Symmetry=b1 MO Center= 1.1D-14, -1.2D-15, 4.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.198546 2 H s 72 -4.198546 3 H s 12 4.075369 1 O px 48 -2.542999 2 H s 71 2.542999 3 H s 31 -2.035130 1 O d 1 57 -1.940176 2 H px 80 -1.940176 3 H px 54 -1.697859 2 H px 77 -1.697859 3 H px Vector 46 Occ=0.000000D+00 E= 1.801487D+00 Symmetry=a1 MO Center= -1.1D-13, -3.5D-16, 1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -1.321226 2 H s 72 -1.321226 3 H s 5 1.278301 1 O s 14 -1.144630 1 O pz 2 0.916194 1 O s 48 0.840456 2 H s 71 0.840456 3 H s 4 0.711038 1 O s 68 0.704438 2 H d 1 91 -0.704438 3 H d 1 Vector 47 Occ=0.000000D+00 E= 1.931743D+00 Symmetry=b2 MO Center= -1.6D-14, -1.2D-15, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.994562 1 O d -1 40 -0.720219 1 O f -3 29 -0.613484 1 O d -1 16 -0.358104 1 O py 65 0.285547 2 H d -2 88 -0.285547 3 H d -2 13 0.234654 1 O py 58 0.198188 2 H py 81 0.198188 3 H py 66 0.085103 2 H d -1 Vector 48 Occ=0.000000D+00 E= 1.986325D+00 Symmetry=a2 MO Center= 6.4D-15, -5.1D-15, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -0.886392 1 O f -2 23 0.878935 1 O d -2 28 -0.838549 1 O d -2 65 0.261220 2 H d -2 88 0.261220 3 H d -2 66 0.216366 2 H d -1 89 -0.216366 3 H d -1 58 0.147292 2 H py 81 -0.147292 3 H py 55 0.118972 2 H py Vector 49 Occ=0.000000D+00 E= 2.010823D+00 Symmetry=a1 MO Center= 2.3D-14, -4.4D-16, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.005010 1 O s 48 -6.362143 2 H s 71 -6.362143 3 H s 14 4.500178 1 O pz 5 1.759151 1 O s 54 1.264716 2 H px 77 -1.264716 3 H px 32 1.167591 1 O d 2 56 1.148050 2 H pz 79 1.148050 3 H pz Vector 50 Occ=0.000000D+00 E= 2.063888D+00 Symmetry=a1 MO Center= -2.0D-13, 7.9D-16, -3.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.572972 1 O s 5 4.751536 1 O s 49 -3.890504 2 H s 72 -3.890504 3 H s 14 3.290093 1 O pz 48 -2.978237 2 H s 71 -2.978237 3 H s 54 2.287379 2 H px 77 -2.287379 3 H px 57 1.272027 2 H px Vector 51 Occ=0.000000D+00 E= 2.110366D+00 Symmetry=b2 MO Center= -8.9D-15, 3.1D-16, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.290686 1 O f -1 29 1.091311 1 O d -1 13 0.818337 1 O py 55 -0.503097 2 H py 78 -0.503097 3 H py 65 0.376934 2 H d -2 66 -0.377957 2 H d -1 88 -0.376934 3 H d -2 89 -0.377957 3 H d -1 40 -0.201498 1 O f -3 Vector 52 Occ=0.000000D+00 E= 2.120214D+00 Symmetry=b1 MO Center= 9.2D-14, -2.9D-16, -2.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.100591 2 H s 72 -4.100591 3 H s 31 -1.957233 1 O d 1 54 -1.777288 2 H px 77 -1.777288 3 H px 57 -1.674061 2 H px 80 -1.674061 3 H px 9 -1.227667 1 O px 56 -1.189314 2 H pz 79 1.189314 3 H pz Vector 53 Occ=0.000000D+00 E= 2.162079D+00 Symmetry=a1 MO Center= -1.2D-13, 3.9D-16, -1.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.035009 1 O s 48 -8.186848 2 H s 71 -8.186848 3 H s 14 5.721202 1 O pz 32 2.083542 1 O d 2 5 1.848312 1 O s 54 1.631613 2 H px 77 -1.631613 3 H px 56 1.195292 2 H pz 79 1.195292 3 H pz Vector 54 Occ=0.000000D+00 E= 2.370130D+00 Symmetry=b1 MO Center= 1.6D-13, 5.0D-15, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 13.599128 1 O px 48 -11.570974 2 H s 71 11.570974 3 H s 49 -8.258870 2 H s 72 8.258870 3 H s 31 -4.072645 1 O d 1 56 2.444049 2 H pz 79 -2.444049 3 H pz 54 2.231763 2 H px 77 2.231763 3 H px Vector 55 Occ=0.000000D+00 E= 2.379091D+00 Symmetry=b2 MO Center= 1.1D-13, -2.3D-15, -7.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.751555 1 O py 55 -2.414657 2 H py 78 -2.414657 3 H py 40 1.490375 1 O f -3 29 1.325199 1 O d -1 24 1.064097 1 O d -1 58 -0.929009 2 H py 81 -0.929009 3 H py 65 0.753130 2 H d -2 88 -0.753130 3 H d -2 Vector 56 Occ=0.000000D+00 E= 2.416306D+00 Symmetry=a1 MO Center= 1.4D-14, 3.1D-15, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.759200 1 O s 14 -2.794631 1 O pz 56 2.371868 2 H pz 79 2.371868 3 H pz 30 -1.696449 1 O d 0 48 -1.174067 2 H s 71 -1.174067 3 H s 25 -1.153015 1 O d 0 27 1.037025 1 O d 2 59 0.966939 2 H pz Vector 57 Occ=0.000000D+00 E= 2.509694D+00 Symmetry=b1 MO Center= -2.2D-14, 1.1D-16, -1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.325922 2 H s 71 -4.325922 3 H s 54 -2.677840 2 H px 77 -2.677840 3 H px 31 2.118430 1 O d 1 44 1.893077 1 O f 1 49 1.244019 2 H s 72 -1.244019 3 H s 56 1.113325 2 H pz 67 -1.115784 2 H d 0 Vector 58 Occ=0.000000D+00 E= 2.553181D+00 Symmetry=a2 MO Center= -1.3D-13, 4.0D-16, 4.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.672913 2 H py 78 -2.672913 3 H py 28 -1.969442 1 O d -2 41 -1.701517 1 O f -2 23 -1.344162 1 O d -2 65 -0.917626 2 H d -2 88 -0.917626 3 H d -2 58 0.899569 2 H py 81 -0.899569 3 H py 66 -0.718670 2 H d -1 Vector 59 Occ=0.000000D+00 E= 3.235287D+00 Symmetry=b1 MO Center= -5.6D-14, -5.1D-17, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.956935 2 H s 71 -1.956935 3 H s 12 -1.613165 1 O px 49 -1.056201 2 H s 72 1.056201 3 H s 47 -0.952424 2 H s 70 0.952424 3 H s 56 -0.789585 2 H pz 79 0.789585 3 H pz 44 -0.705306 1 O f 1 Vector 60 Occ=0.000000D+00 E= 3.326707D+00 Symmetry=a1 MO Center= 7.7D-14, -7.0D-17, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.885857 1 O s 49 -1.159161 2 H s 72 -1.159161 3 H s 47 -1.005921 2 H s 70 -1.005921 3 H s 45 0.855848 1 O f 2 32 0.734681 1 O d 2 30 -0.718794 1 O d 0 43 -0.580470 1 O f 0 56 0.541228 2 H pz Vector 61 Occ=0.000000D+00 E= 3.547944D+00 Symmetry=b2 MO Center= -1.0D-15, 8.9D-17, 7.8D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.999836 1 O py 10 -1.004636 1 O py 61 0.339514 2 H d -1 84 0.339514 3 H d -1 60 0.320870 2 H d -2 83 -0.320870 3 H d -2 65 -0.283117 2 H d -2 88 0.283117 3 H d -2 16 -0.247458 1 O py 66 -0.241211 2 H d -1 Vector 62 Occ=0.000000D+00 E= 3.646397D+00 Symmetry=a2 MO Center= -3.3D-14, 3.5D-17, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.626093 2 H d -1 84 -0.626093 3 H d -1 60 -0.448182 2 H d -2 83 -0.448182 3 H d -2 65 0.413588 2 H d -2 88 0.413588 3 H d -2 52 0.300013 2 H py 75 -0.300013 3 H py 66 -0.268815 2 H d -1 89 0.268815 3 H d -1 Vector 63 Occ=0.000000D+00 E= 3.798225D+00 Symmetry=a1 MO Center= -3.2D-13, -1.2D-16, 3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.255976 1 O s 14 1.847959 1 O pz 48 -1.157629 2 H s 71 -1.157629 3 H s 54 1.110456 2 H px 77 -1.110456 3 H px 5 0.999959 1 O s 30 0.875634 1 O d 0 49 -0.745003 2 H s 72 -0.745003 3 H s Vector 64 Occ=0.000000D+00 E= 3.871408D+00 Symmetry=b1 MO Center= 3.2D-13, -3.9D-16, 4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.786125 1 O px 48 -1.934489 2 H s 71 1.934489 3 H s 31 -1.452307 1 O d 1 54 -1.147325 2 H px 77 -1.147325 3 H px 57 -0.942612 2 H px 80 -0.942612 3 H px 49 0.872122 2 H s 72 -0.872122 3 H s Vector 65 Occ=0.000000D+00 E= 3.916493D+00 Symmetry=b2 MO Center= 2.2D-14, 1.5D-16, 2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.715234 1 O py 55 -1.129138 2 H py 78 -1.129138 3 H py 29 0.713221 1 O d -1 52 0.643281 2 H py 75 0.643281 3 H py 60 0.550140 2 H d -2 83 -0.550140 3 H d -2 42 0.531097 1 O f -1 61 -0.443015 2 H d -1 Vector 66 Occ=0.000000D+00 E= 3.995250D+00 Symmetry=a2 MO Center= 5.2D-13, 4.0D-16, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.640477 2 H py 78 -1.640477 3 H py 28 -1.217277 1 O d -2 52 -0.882212 2 H py 75 0.882212 3 H py 66 -0.496395 2 H d -1 89 0.496395 3 H d -1 60 -0.473619 2 H d -2 83 -0.473619 3 H d -2 23 -0.290158 1 O d -2 Vector 67 Occ=0.000000D+00 E= 4.007309D+00 Symmetry=b2 MO Center= -5.0D-13, 1.7D-15, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.081108 1 O py 55 -1.490684 2 H py 78 -1.490684 3 H py 29 0.824233 1 O d -1 52 0.727328 2 H py 75 0.727328 3 H py 61 0.611325 2 H d -1 84 0.611325 3 H d -1 10 0.471567 1 O py 65 0.442651 2 H d -2 Vector 68 Occ=0.000000D+00 E= 4.014900D+00 Symmetry=a1 MO Center= 1.0D-13, -1.7D-15, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.905552 1 O s 56 2.338686 2 H pz 79 2.338686 3 H pz 14 -1.564901 1 O pz 30 -1.486630 1 O d 0 48 -1.331761 2 H s 71 -1.331761 3 H s 5 1.271185 1 O s 49 -1.167424 2 H s 72 -1.167424 3 H s Vector 69 Occ=0.000000D+00 E= 4.067355D+00 Symmetry=b1 MO Center= -3.1D-14, 4.1D-17, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.015509 1 O px 48 -3.351405 2 H s 71 3.351405 3 H s 49 -2.597876 2 H s 72 2.597876 3 H s 56 2.012858 2 H pz 79 -2.012858 3 H pz 9 1.362995 1 O px 59 0.951894 2 H pz 82 -0.951894 3 H pz Vector 70 Occ=0.000000D+00 E= 4.208734D+00 Symmetry=a1 MO Center= -9.9D-15, 2.2D-18, 2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.511577 1 O s 5 4.569278 1 O s 48 -3.997091 2 H s 71 -3.997091 3 H s 49 -3.739995 2 H s 72 -3.739995 3 H s 14 3.058237 1 O pz 54 2.549316 2 H px 77 -2.549316 3 H px 11 1.978524 1 O pz Vector 71 Occ=0.000000D+00 E= 4.347351D+00 Symmetry=b1 MO Center= -1.5D-13, 3.6D-18, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.751459 1 O px 48 -2.959728 2 H s 71 2.959728 3 H s 31 -1.595962 1 O d 1 54 -0.836990 2 H px 77 -0.836990 3 H px 56 0.811729 2 H pz 79 -0.811729 3 H pz 51 0.746280 2 H px 74 0.746280 3 H px Vector 72 Occ=0.000000D+00 E= 4.701541D+00 Symmetry=a2 MO Center= 1.5D-13, -4.9D-16, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.741535 1 O d -2 55 -1.656630 2 H py 78 1.656630 3 H py 41 1.327973 1 O f -2 28 0.861582 1 O d -2 60 0.855114 2 H d -2 83 0.855114 3 H d -2 61 0.769363 2 H d -1 84 -0.769363 3 H d -1 52 -0.395246 2 H py Vector 73 Occ=0.000000D+00 E= 4.739750D+00 Symmetry=b1 MO Center= 4.7D-14, 6.4D-16, 4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.482606 2 H s 71 -5.482606 3 H s 54 -3.800029 2 H px 77 -3.800029 3 H px 49 3.691462 2 H s 72 -3.691462 3 H s 9 -2.748058 1 O px 12 -2.370429 1 O px 26 1.513724 1 O d 1 57 -1.221225 2 H px Vector 74 Occ=0.000000D+00 E= 4.794469D+00 Symmetry=b1 MO Center= -3.8D-14, -6.1D-17, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.115582 1 O px 49 -2.948918 2 H s 72 2.948918 3 H s 56 2.798303 2 H pz 79 -2.798303 3 H pz 48 -2.503246 2 H s 71 2.503246 3 H s 9 2.189832 1 O px 44 1.753722 1 O f 1 62 -0.938180 2 H d 0 Vector 75 Occ=0.000000D+00 E= 4.809360D+00 Symmetry=a1 MO Center= 5.6D-14, -1.6D-16, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.379627 1 O s 48 -3.412864 2 H s 71 -3.412864 3 H s 5 2.048233 1 O s 54 1.929872 2 H px 77 -1.929872 3 H px 49 -1.719222 2 H s 72 -1.719222 3 H s 14 1.651328 1 O pz 11 1.447861 1 O pz Vector 76 Occ=0.000000D+00 E= 5.004968D+00 Symmetry=b2 MO Center= -1.3D-13, -7.9D-17, 2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.806446 1 O py 13 1.800886 1 O py 55 -1.580241 2 H py 78 -1.580241 3 H py 24 1.171440 1 O d -1 40 0.893832 1 O f -3 60 0.871541 2 H d -2 83 -0.871541 3 H d -2 7 -0.733757 1 O py 29 0.695329 1 O d -1 Vector 77 Occ=0.000000D+00 E= 5.175478D+00 Symmetry=a1 MO Center= -3.2D-14, 2.0D-16, 6.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.778203 1 O s 48 -6.325774 2 H s 71 -6.325774 3 H s 14 3.551981 1 O pz 27 1.983729 1 O d 2 5 1.961400 1 O s 56 1.834382 2 H pz 79 1.834382 3 H pz 11 1.551991 1 O pz 32 1.456418 1 O d 2 Vector 78 Occ=0.000000D+00 E= 5.613795D+00 Symmetry=a1 MO Center= 1.3D-14, 4.7D-17, 1.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.919768 1 O s 48 -5.875417 2 H s 71 -5.875417 3 H s 14 4.643035 1 O pz 11 3.001406 1 O pz 54 1.994936 2 H px 77 -1.994936 3 H px 5 1.964254 1 O s 25 1.240148 1 O d 0 49 -1.190555 2 H s Vector 79 Occ=0.000000D+00 E= 5.953205D+00 Symmetry=b1 MO Center= 4.4D-15, 1.4D-16, -5.0D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -8.371696 2 H s 71 8.371696 3 H s 12 7.924117 1 O px 49 -4.140858 2 H s 72 4.140858 3 H s 9 3.409719 1 O px 31 -2.617235 1 O d 1 26 -2.199912 1 O d 1 54 1.998427 2 H px 77 1.998427 3 H px Vector 80 Occ=0.000000D+00 E= 6.130210D+00 Symmetry=b2 MO Center= -1.1D-15, 8.4D-18, -1.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.154670 1 O f -1 42 -0.717289 1 O f -1 33 -0.435205 1 O f -3 13 -0.363102 1 O py 29 -0.363912 1 O d -1 55 0.258561 2 H py 78 0.258561 3 H py 40 0.213125 1 O f -3 65 -0.188915 2 H d -2 88 0.188915 3 H d -2 Vector 81 Occ=0.000000D+00 E= 6.303196D+00 Symmetry=a1 MO Center= 1.0D-14, 8.0D-17, -2.2D-04, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.286056 1 O s 36 -0.932424 1 O f 0 14 0.869066 1 O pz 48 -0.779727 2 H s 71 -0.779727 3 H s 38 -0.718958 1 O f 2 54 0.405273 2 H px 77 -0.405273 3 H px 5 0.400801 1 O s 11 -0.389068 1 O pz Vector 82 Occ=0.000000D+00 E= 6.532523D+00 Symmetry=b2 MO Center= -3.7D-15, 2.1D-15, -1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.995332 1 O d -1 33 0.955293 1 O f -3 19 -0.706320 1 O d -1 10 0.678757 1 O py 35 0.439533 1 O f -1 29 -0.424750 1 O d -1 60 0.394909 2 H d -2 83 -0.394909 3 H d -2 52 -0.349423 2 H py 75 -0.349423 3 H py Vector 83 Occ=0.000000D+00 E= 6.601734D+00 Symmetry=b2 MO Center= 1.8D-14, 2.1D-15, -7.9D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.551029 1 O py 19 -1.004313 1 O d -1 55 -0.779114 2 H py 78 -0.779114 3 H py 33 -0.742728 1 O f -3 24 0.728888 1 O d -1 40 0.506297 1 O f -3 65 0.291581 2 H d -2 66 0.291988 2 H d -1 88 -0.291581 3 H d -2 Vector 84 Occ=0.000000D+00 E= 6.677723D+00 Symmetry=a1 MO Center= -1.2D-14, -4.1D-15, -1.4D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.325698 1 O d 0 20 -1.102678 1 O d 0 14 1.058255 1 O pz 4 0.728460 1 O s 56 -0.550943 2 H pz 79 -0.550943 3 H pz 22 -0.471503 1 O d 2 32 -0.459698 1 O d 2 11 0.455957 1 O pz 54 0.414475 2 H px Vector 85 Occ=0.000000D+00 E= 6.691372D+00 Symmetry=b1 MO Center= 2.8D-14, -5.2D-15, -4.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.994472 2 H s 71 -1.994472 3 H s 9 -1.658220 1 O px 26 1.080167 1 O d 1 39 1.020967 1 O f 3 54 -0.847119 2 H px 77 -0.847119 3 H px 12 -0.822503 1 O px 37 -0.717712 1 O f 1 31 0.709366 1 O d 1 Vector 86 Occ=0.000000D+00 E= 6.696409D+00 Symmetry=a2 MO Center= -1.7D-14, 5.0D-15, -3.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.142077 1 O d -2 23 -1.068448 1 O d -2 55 0.967591 2 H py 78 -0.967591 3 H py 41 -0.633180 1 O f -2 34 0.564648 1 O f -2 28 -0.421559 1 O d -2 65 -0.413357 2 H d -2 88 -0.413357 3 H d -2 58 0.278181 2 H py Vector 87 Occ=0.000000D+00 E= 6.716426D+00 Symmetry=a2 MO Center= -4.7D-15, 3.9D-16, -1.2D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.209729 1 O f -2 23 1.202990 1 O d -2 18 -0.546872 1 O d -2 52 -0.439196 2 H py 75 0.439196 3 H py 60 0.430972 2 H d -2 83 0.430972 3 H d -2 61 0.379910 2 H d -1 84 -0.379910 3 H d -1 28 -0.366254 1 O d -2 Vector 88 Occ=0.000000D+00 E= 6.891477D+00 Symmetry=a1 MO Center= -1.5D-14, 1.2D-16, 5.2D-03, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.397810 1 O pz 38 0.897229 1 O f 2 2 -0.888734 1 O s 4 0.826997 1 O s 48 -0.782076 2 H s 71 -0.782076 3 H s 36 -0.712628 1 O f 0 1 -0.665946 1 O s 56 -0.654422 2 H pz 79 -0.654422 3 H pz Vector 89 Occ=0.000000D+00 E= 7.254469D+00 Symmetry=a1 MO Center= 1.5D-13, 4.7D-17, -6.8D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.912306 1 O s 27 1.917294 1 O d 2 25 -1.426270 1 O d 0 48 -1.310842 2 H s 71 -1.310842 3 H s 22 -0.989417 1 O d 2 56 0.926055 2 H pz 79 0.926055 3 H pz 47 -0.808427 2 H s 70 -0.808427 3 H s Vector 90 Occ=0.000000D+00 E= 7.276241D+00 Symmetry=b1 MO Center= -1.6D-13, 3.7D-17, -3.1D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -3.116907 2 H s 71 3.116907 3 H s 12 2.967184 1 O px 26 -2.487115 1 O d 1 9 1.885151 1 O px 49 -1.313631 2 H s 72 1.313631 3 H s 37 -1.074822 1 O f 1 47 -1.074120 2 H s 70 1.074120 3 H s Vector 91 Occ=0.000000D+00 E= 8.109287D+00 Symmetry=b1 MO Center= 2.1D-16, 5.9D-17, 6.9D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.064669 2 H s 71 -5.064669 3 H s 9 -3.940491 1 O px 12 -3.082164 1 O px 54 -1.998751 2 H px 77 -1.998751 3 H px 56 -1.895450 2 H pz 79 1.895450 3 H pz 49 1.798963 2 H s 72 -1.798963 3 H s Vector 92 Occ=0.000000D+00 E= 1.448615D+01 Symmetry=a1 MO Center= -1.2D-14, -1.2D-17, 5.0D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 7.494436 1 O s 1 4.660780 1 O s 4 3.842855 1 O s 11 2.926514 1 O pz 48 -2.797296 2 H s 71 -2.797296 3 H s 3 -2.690318 1 O s 54 2.034429 2 H px 77 -2.034429 3 H px 56 1.798001 2 H pz center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.13119150 moments of inertia (a.u.) ------------------ 2.272616365527 0.000000000000 0.000000000000 0.000000000000 6.490048020255 0.000000000000 0.000000000000 0.000000000000 4.217431654727 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 0.710190 0.514802 0.514802 -0.319415 2 2 0 0 -3.389333 -3.787010 -3.787010 4.184686 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 -5.871781 -2.935890 -2.935890 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.916342 -3.478928 -3.478928 2.041514 Line search: step= 1.00 grad=-4.7D-08 hess=-2.4D-07 energy= -76.380361 mode=accept new step= 1.00 predicted energy= -76.380361 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 3 -------- Geometry "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 -0.13615297 2 H 1.0000 0.76545141 0.00000000 0.46009838 3 H 1.0000 -0.76545141 0.00000000 0.46009838 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0718959111 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.3194146514 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O aug-cc-pVTZ 14 46 5s4p3d2f H aug-cc-pVTZ 9 23 4s3p2d Symmetry analysis of basis -------------------------- a1 35 a2 12 b1 27 b2 18 The DFT is already converged Total DFT energy = -76.380361053226 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local 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 10.0 434 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 NWChem DFT Gradient Module -------------------------- charge = 0.00 wavefunction = closed shell Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.257292 0.000000 0.000000 0.000017 2 H 1.446493 0.000000 0.869460 -0.000012 0.000000 -0.000009 3 H -1.446493 0.000000 0.869460 0.000012 0.000000 -0.000009 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 3.92 | ---------------------------------------- | WALL | 0.01 | 19.68 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -76.38036105 -2.9D-07 0.00002 0.00001 0.00019 0.00033 283.0 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97027 -0.00002 2 Stretch 1 3 0.97027 -0.00002 3 Bend 2 1 3 104.16611 -0.00000 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -76.38036105 -2.9D-07 0.00002 0.00001 0.00019 0.00033 283.0 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97027 -0.00002 2 Stretch 1 3 0.97027 -0.00002 3 Bend 2 1 3 104.16611 -0.00000 Geometry "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 -0.13615297 2 H 1.0000 0.76545141 0.00000000 0.46009838 3 H 1.0000 -0.76545141 0.00000000 0.46009838 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0718959111 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.3194146514 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97027 0.00027 2 Stretch 1 3 0.97027 0.00027 3 Bend 2 1 3 104.16611 -5.30489 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.83355 | 0.97027 3 H | 1 O | 1.83355 | 0.97027 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 104.17 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Task times cpu: 45.0s wall: 282.6s 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-pVTZ 14 46 5s4p3d2f H aug-cc-pVTZ 9 23 4s3p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. 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: 30 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local 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 10.0 434 H 0.35 45 12.0 434 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 30 iters 30 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: 283.8 Time prior to 1st pass: 283.8 Grid_pts file = ./H2O_aug_VTZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 23 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 25.93 25928340 Stack Space remaining (MW): 78.64 78642604 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3803610740 -8.55D+01 1.92D-06 4.38D-08 298.7 d= 0,ls=0.0,diis 2 -76.3803610624 1.16D-08 1.32D-06 1.82D-07 309.0 Total DFT energy = -76.380361062394 One electron energy = -122.763110761934 Coulomb energy = 46.534660132528 Exchange-Corr. energy = -9.223806344054 Nuclear repulsion energy = 9.071895911065 Numeric. integr. density = 10.000002202015 Total iterative time = 25.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.876173D+01 MO Center= 8.5D-14, -3.5D-13, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.972587 1 O s 3 0.051678 1 O s Vector 2 Occ=2.000000D+00 E=-9.280224D-01 MO Center= 4.1D-10, -8.3D-10, 6.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.483519 1 O s 4 0.273850 1 O s 3 0.141490 1 O s 47 0.094769 2 H s 70 0.094769 3 H s 11 0.081498 1 O pz 48 0.079323 2 H s 71 0.079323 3 H s 8 0.069532 1 O pz 5 0.032533 1 O s Vector 3 Occ=2.000000D+00 E=-4.804779D-01 MO Center= -5.3D-10, -1.0D-10, 8.0D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.327295 1 O px 6 0.300366 1 O px 48 0.226641 2 H s 71 -0.226641 3 H s 47 0.147599 2 H s 70 -0.147599 3 H s 12 0.135903 1 O px 49 0.068950 2 H s 72 -0.068950 3 H s 56 -0.026165 2 H pz Vector 4 Occ=2.000000D+00 E=-3.430806D-01 MO Center= 1.9D-09, -3.1D-09, -2.0D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 -0.362040 1 O pz 4 0.345595 1 O s 8 -0.319388 1 O pz 2 0.201766 1 O s 14 -0.198307 1 O pz 48 -0.175278 2 H s 71 -0.175278 3 H s 5 0.113205 1 O s 47 -0.086759 2 H s 70 -0.086759 3 H s Vector 5 Occ=2.000000D+00 E=-2.654904D-01 MO Center= 3.5D-10, 1.3D-09, -8.9D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.430944 1 O py 7 0.363973 1 O py 13 0.315279 1 O py 16 0.057529 1 O py 55 0.032009 2 H py 78 0.032009 3 H py 58 0.027133 2 H py 81 0.027133 3 H py Vector 6 Occ=0.000000D+00 E=-3.538867D-02 MO Center= 4.6D-08, -5.2D-08, 7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.413579 2 H s 73 0.413579 3 H s 4 -0.285534 1 O s 49 0.204399 2 H s 72 0.204399 3 H s 14 -0.156884 1 O pz 2 -0.151606 1 O s 11 -0.119380 1 O pz 5 -0.115027 1 O s 48 0.105683 2 H s Vector 7 Occ=0.000000D+00 E= 1.630438D-02 MO Center= -1.2D-08, -9.1D-09, 7.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.367764 2 H s 73 -2.367764 3 H s 49 0.664200 2 H s 72 -0.664200 3 H s 15 -0.481626 1 O px 12 -0.330163 1 O px 48 0.152374 2 H s 71 -0.152374 3 H s 9 -0.138336 1 O px 6 -0.106569 1 O px Vector 8 Occ=0.000000D+00 E= 6.940432D-02 MO Center= 1.1D-08, -7.2D-07, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.978254 1 O s 49 -2.033505 2 H s 72 -2.033505 3 H s 17 1.298936 1 O pz 4 1.187272 1 O s 50 -0.941365 2 H s 73 -0.941365 3 H s 57 0.607879 2 H px 80 -0.607879 3 H px 59 0.483968 2 H pz Vector 9 Occ=0.000000D+00 E= 8.711588D-02 MO Center= 7.1D-08, 9.0D-07, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.461934 1 O py 58 -0.274052 2 H py 81 -0.274052 3 H py 10 -0.140908 1 O py 7 -0.133816 1 O py 13 -0.119466 1 O py 29 0.116267 1 O d -1 65 0.036836 2 H d -2 88 -0.036836 3 H d -2 Vector 10 Occ=0.000000D+00 E= 9.404994D-02 MO Center= 3.9D-07, -4.5D-07, 2.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.310154 1 O s 17 -1.177951 1 O pz 4 0.564397 1 O s 50 -0.545670 2 H s 73 -0.545669 3 H s 57 0.438138 2 H px 80 -0.438138 3 H px 14 0.376274 1 O pz 59 0.365616 2 H pz 82 0.365616 3 H pz Vector 11 Occ=0.000000D+00 E= 1.027013D-01 MO Center= -1.3D-08, 3.7D-10, 8.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 3.054152 2 H s 73 -3.054152 3 H s 49 2.082360 2 H s 72 -2.082360 3 H s 15 -1.534367 1 O px 57 -0.929102 2 H px 59 -0.925344 2 H pz 80 -0.929102 3 H px 82 0.925344 3 H pz 12 -0.527698 1 O px Vector 12 Occ=0.000000D+00 E= 1.420209D-01 MO Center= -4.2D-07, -8.3D-08, -6.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.107277 1 O px 49 -2.601171 2 H s 72 2.601168 3 H s 50 -2.192198 2 H s 73 2.192198 3 H s 12 1.216127 1 O px 48 -0.841300 2 H s 71 0.841300 3 H s 31 -0.542444 1 O d 1 54 0.123403 2 H px Vector 13 Occ=0.000000D+00 E= 1.602134D-01 MO Center= 1.8D-07, 8.0D-08, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.616487 1 O s 49 -1.729152 2 H s 72 -1.729154 3 H s 59 1.019405 2 H pz 82 1.019405 3 H pz 57 -0.593772 2 H px 80 0.593771 3 H px 17 -0.471434 1 O pz 4 0.455761 1 O s 30 -0.429111 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.818245D-01 MO Center= -1.6D-07, 7.4D-08, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.597520 2 H py 81 -1.597520 3 H py 28 -0.486446 1 O d -2 55 0.222296 2 H py 78 -0.222296 3 H py 65 -0.182352 2 H d -2 88 -0.182352 3 H d -2 66 -0.168171 2 H d -1 89 0.168171 3 H d -1 41 -0.070819 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.086470D-01 MO Center= 9.2D-08, 4.2D-07, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.018345 1 O py 58 -1.747443 2 H py 81 -1.747443 3 H py 13 1.521086 1 O py 29 0.411700 1 O d -1 55 -0.272688 2 H py 78 -0.272688 3 H py 65 0.249218 2 H d -2 88 -0.249218 3 H d -2 66 0.137180 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.119961D-01 MO Center= -3.5D-08, -2.1D-07, -2.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.617066 1 O s 49 -3.872599 2 H s 72 -3.872600 3 H s 17 2.577003 1 O pz 14 2.057819 1 O pz 4 1.478007 1 O s 48 -1.121554 2 H s 71 -1.121555 3 H s 59 -0.673198 2 H pz 82 -0.673198 3 H pz Vector 17 Occ=0.000000D+00 E= 2.999706D-01 MO Center= -2.0D-07, 1.1D-08, 3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 3.950501 2 H px 80 3.950503 3 H px 15 -3.472200 1 O px 49 -3.004293 2 H s 72 3.004297 3 H s 59 -1.814363 2 H pz 82 1.814362 3 H pz 12 -1.151918 1 O px 50 0.906708 2 H s 73 -0.906707 3 H s Vector 18 Occ=0.000000D+00 E= 3.116346D-01 MO Center= -2.9D-07, -1.4D-08, 7.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.789491 1 O s 49 -4.919512 2 H s 72 -4.919512 3 H s 4 4.099687 1 O s 57 2.078610 2 H px 80 -2.078608 3 H px 59 1.769314 2 H pz 82 1.769316 3 H pz 50 -0.759567 2 H s 73 -0.759568 3 H s Vector 19 Occ=0.000000D+00 E= 3.244728D-01 MO Center= 3.8D-07, 3.0D-10, 8.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.924050 2 H s 72 -7.924048 3 H s 57 -3.094012 2 H px 80 -3.094012 3 H px 59 -2.089997 2 H pz 82 2.089997 3 H pz 50 2.015649 2 H s 73 -2.015649 3 H s 15 -1.905017 1 O px 12 -1.649063 1 O px Vector 20 Occ=0.000000D+00 E= 4.543730D-01 MO Center= -2.8D-09, -6.3D-10, -2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.819294 2 H s 72 -9.819294 3 H s 12 -3.772800 1 O px 15 -3.147569 1 O px 57 -2.447560 2 H px 80 -2.447561 3 H px 31 1.987575 1 O d 1 48 1.988932 2 H s 71 -1.988932 3 H s 50 1.554986 2 H s Vector 21 Occ=0.000000D+00 E= 4.975727D-01 MO Center= 2.1D-09, 9.3D-09, 6.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.933763 1 O s 49 -4.431193 2 H s 72 -4.431194 3 H s 4 1.651361 1 O s 32 1.191613 1 O d 2 59 1.139430 2 H pz 82 1.139430 3 H pz 30 -0.916116 1 O d 0 17 0.907731 1 O pz 14 -0.873100 1 O pz Vector 22 Occ=0.000000D+00 E= 5.484266D-01 MO Center= -8.1D-10, -8.3D-10, -3.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.368373 1 O s 49 -2.136682 2 H s 72 -2.136682 3 H s 14 2.017466 1 O pz 17 1.911372 1 O pz 30 1.604799 1 O d 0 4 1.140887 1 O s 59 -0.973980 2 H pz 82 -0.973980 3 H pz 57 0.641873 2 H px Vector 23 Occ=0.000000D+00 E= 5.703168D-01 MO Center= 2.6D-08, -1.7D-08, -3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.535071 1 O py 13 1.395090 1 O py 29 1.350020 1 O d -1 58 -1.347903 2 H py 81 -1.347903 3 H py 66 0.392816 2 H d -1 89 0.392816 3 H d -1 55 -0.323595 2 H py 78 -0.323595 3 H py 65 0.195995 2 H d -2 Vector 24 Occ=0.000000D+00 E= 5.705419D-01 MO Center= -2.3D-08, -3.3D-11, 2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.938896 1 O d -2 58 -1.700460 2 H py 81 1.700459 3 H py 65 0.586431 2 H d -2 88 0.586431 3 H d -2 55 -0.501611 2 H py 78 0.501610 3 H py 66 0.419284 2 H d -1 89 -0.419284 3 H d -1 41 0.219460 1 O f -2 Vector 25 Occ=0.000000D+00 E= 6.554662D-01 MO Center= -1.8D-09, 5.7D-10, 8.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.596654 1 O s 48 2.167900 2 H s 71 2.167901 3 H s 49 -2.123347 2 H s 72 -2.123347 3 H s 32 -1.228712 1 O d 2 4 -1.210388 1 O s 17 0.701394 1 O pz 30 0.692127 1 O d 0 57 0.659542 2 H px Vector 26 Occ=0.000000D+00 E= 6.863277D-01 MO Center= -2.0D-10, -3.6D-08, 5.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.935658 1 O py 58 -1.511949 2 H py 81 -1.511949 3 H py 29 1.323852 1 O d -1 65 0.989908 2 H d -2 88 -0.989908 3 H d -2 16 0.830677 1 O py 55 -0.591666 2 H py 78 -0.591666 3 H py 10 -0.417613 1 O py Vector 27 Occ=0.000000D+00 E= 7.040486D-01 MO Center= -4.3D-08, 1.0D-07, -6.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.723517 1 O s 4 8.834446 1 O s 14 6.359684 1 O pz 49 -5.693129 2 H s 72 -5.693129 3 H s 48 -4.466125 2 H s 71 -4.466126 3 H s 54 1.464554 2 H px 77 -1.464554 3 H px 17 1.257630 1 O pz Vector 28 Occ=0.000000D+00 E= 7.374667D-01 MO Center= 1.2D-09, -2.4D-08, 1.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.399782 1 O py 29 -0.733369 1 O d -1 66 0.665002 2 H d -1 89 0.665002 3 H d -1 10 -0.396738 1 O py 58 -0.341621 2 H py 81 -0.341621 3 H py 65 -0.320198 2 H d -2 88 0.320198 3 H d -2 7 -0.160202 1 O py Vector 29 Occ=0.000000D+00 E= 7.379983D-01 MO Center= 3.3D-09, 6.4D-10, 5.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.148163 2 H s 71 -2.148163 3 H s 49 -2.062008 2 H s 72 2.062008 3 H s 31 1.722053 1 O d 1 12 -0.980680 1 O px 59 0.719319 2 H pz 82 -0.719319 3 H pz 57 0.462622 2 H px 80 0.462622 3 H px Vector 30 Occ=0.000000D+00 E= 7.674294D-01 MO Center= -9.4D-09, 1.1D-08, 5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.919877 2 H d -1 89 -0.919877 3 H d -1 58 -0.641503 2 H py 81 0.641503 3 H py 65 0.469976 2 H d -2 88 0.469976 3 H d -2 28 0.206624 1 O d -2 23 0.116189 1 O d -2 41 0.038243 1 O f -2 Vector 31 Occ=0.000000D+00 E= 7.886532D-01 MO Center= 8.3D-09, -6.9D-09, 5.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.852059 1 O px 15 3.221250 1 O px 49 -3.039307 2 H s 72 3.039306 3 H s 59 2.825625 2 H pz 82 -2.825625 3 H pz 48 -2.133216 2 H s 71 2.133216 3 H s 57 -1.536187 2 H px 80 -1.536187 3 H px Vector 32 Occ=0.000000D+00 E= 7.934845D-01 MO Center= 1.0D-08, 2.4D-10, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.254114 1 O s 49 -2.649670 2 H s 72 -2.649670 3 H s 48 2.264757 2 H s 71 2.264757 3 H s 32 -1.699553 1 O d 2 30 -1.103403 1 O d 0 57 1.061200 2 H px 80 -1.061200 3 H px 14 -0.942648 1 O pz Vector 33 Occ=0.000000D+00 E= 8.554102D-01 MO Center= 4.2D-07, 4.5D-09, 8.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.712483 1 O s 5 4.864503 1 O s 49 -4.258580 2 H s 72 -4.258577 3 H s 59 1.927476 2 H pz 82 1.927476 3 H pz 57 1.863346 2 H px 80 -1.863345 3 H px 14 -1.253587 1 O pz 68 1.110820 2 H d 1 Vector 34 Occ=0.000000D+00 E= 8.620065D-01 MO Center= -4.3D-07, 1.5D-09, 5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.815622 2 H s 72 -7.815623 3 H s 57 -3.872734 2 H px 80 -3.872735 3 H px 31 -2.180866 1 O d 1 48 -1.869445 2 H s 71 1.869446 3 H s 12 1.485702 1 O px 69 1.297905 2 H d 2 92 -1.297905 3 H d 2 Vector 35 Occ=0.000000D+00 E= 8.859491D-01 MO Center= 1.7D-09, 3.9D-09, 4.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.799576 2 H d -1 89 0.799576 3 H d -1 29 -0.681289 1 O d -1 13 0.550046 1 O py 65 0.501899 2 H d -2 88 -0.501899 3 H d -2 58 -0.458787 2 H py 81 -0.458787 3 H py 10 0.433876 1 O py 16 0.397414 1 O py Vector 36 Occ=0.000000D+00 E= 9.654363D-01 MO Center= -6.5D-09, -6.0D-10, 3.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.713637 1 O d 1 48 1.524266 2 H s 71 -1.524266 3 H s 49 -1.428391 2 H s 72 1.428391 3 H s 68 -1.037066 2 H d 1 91 -1.037066 3 H d 1 67 -0.966894 2 H d 0 90 0.966894 3 H d 0 54 -0.399365 2 H px Vector 37 Occ=0.000000D+00 E= 1.014210D+00 MO Center= 1.7D-09, 1.1D-09, 5.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.531056 1 O s 48 -1.200285 2 H s 71 -1.200286 3 H s 69 1.022929 2 H d 2 92 1.022929 3 H d 2 5 0.887815 1 O s 67 -0.829248 2 H d 0 90 -0.829248 3 H d 0 57 -0.631221 2 H px 80 0.631221 3 H px Vector 38 Occ=0.000000D+00 E= 1.026864D+00 MO Center= 1.5D-11, 5.5D-09, 4.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -1.338991 2 H d -2 88 -1.338991 3 H d -2 28 1.238265 1 O d -2 66 0.672618 2 H d -1 89 -0.672618 3 H d -1 58 0.428902 2 H py 81 -0.428902 3 H py 55 -0.081420 2 H py 78 0.081420 3 H py 23 -0.068618 1 O d -2 Vector 39 Occ=0.000000D+00 E= 1.081923D+00 MO Center= -7.5D-09, -4.1D-09, -1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 11.681119 1 O px 49 -10.719212 2 H s 72 10.719212 3 H s 48 -8.594887 2 H s 71 8.594887 3 H s 31 -4.899524 1 O d 1 57 2.640338 2 H px 80 2.640339 3 H px 15 2.240162 1 O px 54 1.684690 2 H px Vector 40 Occ=0.000000D+00 E= 1.287945D+00 MO Center= -3.7D-09, 3.1D-10, 2.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.749251 1 O d -2 55 -2.179733 2 H py 78 2.179733 3 H py 58 -1.302751 2 H py 81 1.302751 3 H py 66 1.034520 2 H d -1 89 -1.034520 3 H d -1 65 0.847282 2 H d -2 88 0.847282 3 H d -2 41 0.323203 1 O f -2 Vector 41 Occ=0.000000D+00 E= 1.320343D+00 MO Center= 4.8D-09, 4.0D-09, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.089530 1 O pz 30 2.708557 1 O d 0 4 -2.382677 1 O s 56 -2.129599 2 H pz 79 -2.129599 3 H pz 32 -2.031148 1 O d 2 5 -1.883617 1 O s 49 1.483884 2 H s 72 1.483884 3 H s 59 -1.227738 2 H pz Vector 42 Occ=0.000000D+00 E= 1.344761D+00 MO Center= 2.8D-09, -2.2D-09, 3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.154272 1 O py 55 -2.214641 2 H py 78 -2.214641 3 H py 29 2.091237 1 O d -1 58 -1.382550 2 H py 81 -1.382550 3 H py 65 1.112569 2 H d -2 88 -1.112569 3 H d -2 16 0.857857 1 O py 66 0.794431 2 H d -1 Vector 43 Occ=0.000000D+00 E= 1.532189D+00 MO Center= 9.0D-10, -1.8D-09, 7.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 15.335423 1 O s 5 9.543825 1 O s 49 -6.895283 2 H s 72 -6.895283 3 H s 14 6.221862 1 O pz 48 -5.831138 2 H s 71 -5.831138 3 H s 54 2.816517 2 H px 77 -2.816517 3 H px 17 1.522525 1 O pz Vector 44 Occ=0.000000D+00 E= 1.576466D+00 MO Center= -8.7D-09, -2.5D-12, 5.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.512607 1 O px 48 -3.988400 2 H s 71 3.988400 3 H s 49 -2.857012 2 H s 72 2.857013 3 H s 56 2.549205 2 H pz 79 -2.549205 3 H pz 15 2.087768 1 O px 59 2.072127 2 H pz 82 -2.072127 3 H pz Vector 45 Occ=0.000000D+00 E= 1.682193D+00 MO Center= -7.7D-09, 8.3D-11, 4.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.198544 2 H s 72 -4.198544 3 H s 12 4.075308 1 O px 48 -2.542960 2 H s 71 2.542960 3 H s 31 -2.035107 1 O d 1 57 -1.940162 2 H px 80 -1.940162 3 H px 54 -1.697856 2 H px 77 -1.697856 3 H px Vector 46 Occ=0.000000D+00 E= 1.801496D+00 MO Center= 5.0D-09, -7.2D-10, 1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -1.321201 2 H s 72 -1.321201 3 H s 5 1.278280 1 O s 14 -1.144602 1 O pz 2 0.916187 1 O s 48 0.840442 2 H s 71 0.840442 3 H s 4 0.711011 1 O s 68 0.704428 2 H d 1 91 -0.704428 3 H d 1 Vector 47 Occ=0.000000D+00 E= 1.931753D+00 MO Center= 4.9D-11, -7.7D-10, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.994555 1 O d -1 40 -0.720229 1 O f -3 29 -0.613504 1 O d -1 16 -0.358110 1 O py 65 0.285535 2 H d -2 88 -0.285535 3 H d -2 13 0.234597 1 O py 58 0.198200 2 H py 81 0.198200 3 H py 66 0.085097 2 H d -1 Vector 48 Occ=0.000000D+00 E= 1.986333D+00 MO Center= -2.3D-10, 5.8D-10, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -0.886402 1 O f -2 23 0.878928 1 O d -2 28 -0.838564 1 O d -2 65 0.261214 2 H d -2 88 0.261214 3 H d -2 66 0.216360 2 H d -1 89 -0.216360 3 H d -1 58 0.147299 2 H py 81 -0.147299 3 H py 55 0.118990 2 H py Vector 49 Occ=0.000000D+00 E= 2.010829D+00 MO Center= 3.3D-09, -1.5D-09, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.004807 1 O s 48 -6.362083 2 H s 71 -6.362082 3 H s 14 4.500098 1 O pz 5 1.759042 1 O s 54 1.264663 2 H px 77 -1.264663 3 H px 32 1.167606 1 O d 2 56 1.148036 2 H pz 79 1.148036 3 H pz Vector 50 Occ=0.000000D+00 E= 2.063901D+00 MO Center= 1.1D-09, 7.1D-09, -3.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.573091 1 O s 5 4.751524 1 O s 49 -3.890490 2 H s 72 -3.890490 3 H s 14 3.290142 1 O pz 48 -2.978328 2 H s 71 -2.978328 3 H s 54 2.287393 2 H px 77 -2.287393 3 H px 57 1.272025 2 H px Vector 51 Occ=0.000000D+00 E= 2.110373D+00 MO Center= 1.7D-10, -7.6D-09, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.290686 1 O f -1 29 1.091302 1 O d -1 13 0.818321 1 O py 55 -0.503088 2 H py 78 -0.503088 3 H py 65 0.376932 2 H d -2 66 -0.377959 2 H d -1 88 -0.376932 3 H d -2 89 -0.377959 3 H d -1 40 -0.201505 1 O f -3 Vector 52 Occ=0.000000D+00 E= 2.120221D+00 MO Center= -2.2D-09, 7.9D-11, -2.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.100526 2 H s 72 -4.100526 3 H s 31 -1.957265 1 O d 1 54 -1.777270 2 H px 77 -1.777270 3 H px 57 -1.674045 2 H px 80 -1.674045 3 H px 9 -1.227666 1 O px 56 -1.189305 2 H pz 79 1.189305 3 H pz Vector 53 Occ=0.000000D+00 E= 2.162086D+00 MO Center= 2.8D-09, 4.5D-09, -1.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.035035 1 O s 48 -8.186856 2 H s 71 -8.186856 3 H s 14 5.721224 1 O pz 32 2.083535 1 O d 2 5 1.848324 1 O s 54 1.631625 2 H px 77 -1.631625 3 H px 56 1.195286 2 H pz 79 1.195286 3 H pz Vector 54 Occ=0.000000D+00 E= 2.370138D+00 MO Center= -9.6D-10, -1.0D-09, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 13.599109 1 O px 48 -11.570947 2 H s 71 11.570947 3 H s 49 -8.258872 2 H s 72 8.258872 3 H s 31 -4.072613 1 O d 1 56 2.444068 2 H pz 79 -2.444068 3 H pz 54 2.231759 2 H px 77 2.231759 3 H px Vector 55 Occ=0.000000D+00 E= 2.379099D+00 MO Center= -2.4D-10, -2.5D-10, -7.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.751548 1 O py 55 -2.414656 2 H py 78 -2.414656 3 H py 40 1.490370 1 O f -3 29 1.325195 1 O d -1 24 1.064105 1 O d -1 58 -0.929006 2 H py 81 -0.929006 3 H py 65 0.753132 2 H d -2 88 -0.753132 3 H d -2 Vector 56 Occ=0.000000D+00 E= 2.416318D+00 MO Center= 5.6D-09, -1.5D-10, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.759228 1 O s 14 -2.794607 1 O pz 56 2.371864 2 H pz 79 2.371864 3 H pz 30 -1.696436 1 O d 0 48 -1.174085 2 H s 71 -1.174085 3 H s 25 -1.153018 1 O d 0 27 1.037025 1 O d 2 59 0.966936 2 H pz Vector 57 Occ=0.000000D+00 E= 2.509699D+00 MO Center= -3.2D-09, -9.2D-11, -1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.326005 2 H s 71 -4.326006 3 H s 54 -2.677856 2 H px 77 -2.677856 3 H px 31 2.118454 1 O d 1 44 1.893078 1 O f 1 49 1.244073 2 H s 72 -1.244073 3 H s 56 1.113305 2 H pz 67 -1.115782 2 H d 0 Vector 58 Occ=0.000000D+00 E= 2.553190D+00 MO Center= 3.0D-10, 2.4D-10, 4.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.672909 2 H py 78 -2.672909 3 H py 28 -1.969434 1 O d -2 41 -1.701513 1 O f -2 23 -1.344169 1 O d -2 65 -0.917625 2 H d -2 88 -0.917625 3 H d -2 58 0.899566 2 H py 81 -0.899566 3 H py 66 -0.718670 2 H d -1 Vector 59 Occ=0.000000D+00 E= 3.235295D+00 MO Center= -2.2D-11, -1.0D-11, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.956890 2 H s 71 -1.956890 3 H s 12 -1.613124 1 O px 49 -1.056223 2 H s 72 1.056223 3 H s 47 -0.952421 2 H s 70 0.952421 3 H s 56 -0.789577 2 H pz 79 0.789577 3 H pz 44 -0.705309 1 O f 1 Vector 60 Occ=0.000000D+00 E= 3.326714D+00 MO Center= 1.3D-09, -6.5D-10, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.885876 1 O s 49 -1.159177 2 H s 72 -1.159177 3 H s 47 -1.005919 2 H s 70 -1.005919 3 H s 45 0.855848 1 O f 2 32 0.734685 1 O d 2 30 -0.718793 1 O d 0 43 -0.580471 1 O f 0 56 0.541239 2 H pz Vector 61 Occ=0.000000D+00 E= 3.547964D+00 MO Center= -2.3D-11, -2.1D-11, 7.8D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.999832 1 O py 10 -1.004620 1 O py 61 0.339521 2 H d -1 84 0.339521 3 H d -1 60 0.320873 2 H d -2 83 -0.320873 3 H d -2 65 -0.283111 2 H d -2 88 0.283111 3 H d -2 16 -0.247455 1 O py 66 -0.241207 2 H d -1 Vector 62 Occ=0.000000D+00 E= 3.646405D+00 MO Center= -1.1D-10, 8.6D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.626094 2 H d -1 84 -0.626094 3 H d -1 60 -0.448180 2 H d -2 83 -0.448180 3 H d -2 65 0.413588 2 H d -2 88 0.413588 3 H d -2 52 0.300012 2 H py 75 -0.300012 3 H py 66 -0.268815 2 H d -1 89 0.268815 3 H d -1 Vector 63 Occ=0.000000D+00 E= 3.798232D+00 MO Center= -1.1D-09, 2.9D-10, 3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.255911 1 O s 14 1.847952 1 O pz 48 -1.157606 2 H s 71 -1.157606 3 H s 54 1.110448 2 H px 77 -1.110448 3 H px 5 0.999933 1 O s 30 0.875638 1 O d 0 49 -0.744982 2 H s 72 -0.744982 3 H s Vector 64 Occ=0.000000D+00 E= 3.871416D+00 MO Center= 1.8D-09, 6.4D-11, 4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.786087 1 O px 48 -1.934457 2 H s 71 1.934457 3 H s 31 -1.452292 1 O d 1 54 -1.147328 2 H px 77 -1.147328 3 H px 57 -0.942611 2 H px 80 -0.942611 3 H px 49 0.872132 2 H s 72 -0.872132 3 H s Vector 65 Occ=0.000000D+00 E= 3.916499D+00 MO Center= -1.8D-09, 1.7D-10, 2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.715247 1 O py 55 -1.129147 2 H py 78 -1.129147 3 H py 29 0.713225 1 O d -1 52 0.643282 2 H py 75 0.643282 3 H py 60 0.550141 2 H d -2 83 -0.550141 3 H d -2 42 0.531097 1 O f -1 61 -0.443012 2 H d -1 Vector 66 Occ=0.000000D+00 E= 3.995255D+00 MO Center= -5.7D-09, 2.9D-11, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.640481 2 H py 78 -1.640481 3 H py 28 -1.217278 1 O d -2 52 -0.882212 2 H py 75 0.882212 3 H py 66 -0.496395 2 H d -1 89 0.496395 3 H d -1 60 -0.473621 2 H d -2 83 -0.473621 3 H d -2 23 -0.290162 1 O d -2 Vector 67 Occ=0.000000D+00 E= 4.007317D+00 MO Center= 7.5D-09, 7.0D-10, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.081103 1 O py 55 -1.490682 2 H py 78 -1.490682 3 H py 29 0.824232 1 O d -1 52 0.727326 2 H py 75 0.727326 3 H py 61 0.611325 2 H d -1 84 0.611325 3 H d -1 10 0.471574 1 O py 65 0.442651 2 H d -2 Vector 68 Occ=0.000000D+00 E= 4.014906D+00 MO Center= 7.1D-10, -4.2D-10, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.905385 1 O s 56 2.338665 2 H pz 79 2.338665 3 H pz 14 -1.564947 1 O pz 30 -1.486634 1 O d 0 48 -1.331696 2 H s 71 -1.331696 3 H s 5 1.271116 1 O s 49 -1.167369 2 H s 72 -1.167369 3 H s Vector 69 Occ=0.000000D+00 E= 4.067366D+00 MO Center= -3.0D-09, -4.3D-11, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.015586 1 O px 48 -3.351446 2 H s 71 3.351446 3 H s 49 -2.597866 2 H s 72 2.597866 3 H s 56 2.012868 2 H pz 79 -2.012868 3 H pz 9 1.362981 1 O px 59 0.951894 2 H pz 82 -0.951894 3 H pz Vector 70 Occ=0.000000D+00 E= 4.208750D+00 MO Center= 1.8D-09, -1.6D-13, 2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.511619 1 O s 5 4.569290 1 O s 48 -3.997108 2 H s 71 -3.997108 3 H s 49 -3.740009 2 H s 72 -3.740009 3 H s 14 3.058208 1 O pz 54 2.549315 2 H px 77 -2.549315 3 H px 11 1.978526 1 O pz Vector 71 Occ=0.000000D+00 E= 4.347363D+00 MO Center= -1.3D-09, -1.2D-11, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.751426 1 O px 48 -2.959682 2 H s 71 2.959682 3 H s 31 -1.595950 1 O d 1 54 -0.837020 2 H px 77 -0.837020 3 H px 56 0.811714 2 H pz 79 -0.811714 3 H pz 51 0.746280 2 H px 74 0.746280 3 H px Vector 72 Occ=0.000000D+00 E= 4.701551D+00 MO Center= -2.2D-10, -2.3D-10, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.741536 1 O d -2 55 -1.656625 2 H py 78 1.656625 3 H py 41 1.327971 1 O f -2 28 0.861578 1 O d -2 60 0.855114 2 H d -2 83 0.855114 3 H d -2 61 0.769362 2 H d -1 84 -0.769362 3 H d -1 52 -0.395250 2 H py Vector 73 Occ=0.000000D+00 E= 4.739759D+00 MO Center= -1.3D-08, 2.7D-10, 4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.482606 2 H s 71 -5.482606 3 H s 54 -3.800016 2 H px 77 -3.800016 3 H px 49 3.691436 2 H s 72 -3.691436 3 H s 9 -2.748045 1 O px 12 -2.370437 1 O px 26 1.513726 1 O d 1 57 -1.221215 2 H px Vector 74 Occ=0.000000D+00 E= 4.794479D+00 MO Center= 4.8D-09, -3.0D-11, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.115548 1 O px 49 -2.948926 2 H s 72 2.948926 3 H s 56 2.798300 2 H pz 79 -2.798300 3 H pz 48 -2.503243 2 H s 71 2.503243 3 H s 9 2.189842 1 O px 44 1.753722 1 O f 1 62 -0.938176 2 H d 0 Vector 75 Occ=0.000000D+00 E= 4.809374D+00 MO Center= 9.5D-09, 1.2D-10, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.379531 1 O s 48 -3.412827 2 H s 71 -3.412827 3 H s 5 2.048192 1 O s 54 1.929856 2 H px 77 -1.929856 3 H px 49 -1.719190 2 H s 72 -1.719190 3 H s 14 1.651300 1 O pz 11 1.447850 1 O pz Vector 76 Occ=0.000000D+00 E= 5.004982D+00 MO Center= 2.7D-10, 1.5D-10, 2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.806450 1 O py 13 1.800878 1 O py 55 -1.580237 2 H py 78 -1.580237 3 H py 24 1.171440 1 O d -1 40 0.893829 1 O f -3 60 0.871539 2 H d -2 83 -0.871539 3 H d -2 7 -0.733763 1 O py 29 0.695326 1 O d -1 Vector 77 Occ=0.000000D+00 E= 5.175488D+00 MO Center= -1.3D-10, 5.9D-13, 6.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.778189 1 O s 48 -6.325763 2 H s 71 -6.325763 3 H s 14 3.551970 1 O pz 27 1.983730 1 O d 2 5 1.961399 1 O s 56 1.834384 2 H pz 79 1.834384 3 H pz 11 1.551986 1 O pz 32 1.456415 1 O d 2 Vector 78 Occ=0.000000D+00 E= 5.613813D+00 MO Center= 5.7D-11, 6.6D-12, 1.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.919795 1 O s 48 -5.875429 2 H s 71 -5.875429 3 H s 14 4.643043 1 O pz 11 3.001413 1 O pz 54 1.994938 2 H px 77 -1.994938 3 H px 5 1.964262 1 O s 25 1.240145 1 O d 0 49 -1.190562 2 H s Vector 79 Occ=0.000000D+00 E= 5.953223D+00 MO Center= -6.2D-10, -3.6D-11, -5.0D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -8.371686 2 H s 71 8.371686 3 H s 12 7.924101 1 O px 49 -4.140855 2 H s 72 4.140855 3 H s 9 3.409724 1 O px 31 -2.617227 1 O d 1 26 -2.199907 1 O d 1 54 1.998429 2 H px 77 1.998429 3 H px Vector 80 Occ=0.000000D+00 E= 6.130229D+00 MO Center= 4.8D-12, 6.9D-11, -1.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.154670 1 O f -1 42 -0.717286 1 O f -1 33 -0.435208 1 O f -3 13 -0.363087 1 O py 29 -0.363910 1 O d -1 55 0.258552 2 H py 78 0.258552 3 H py 40 0.213130 1 O f -3 65 -0.188912 2 H d -2 88 0.188912 3 H d -2 Vector 81 Occ=0.000000D+00 E= 6.303216D+00 MO Center= 1.1D-12, 1.7D-10, -2.2D-04, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.286031 1 O s 36 -0.932425 1 O f 0 14 0.869045 1 O pz 48 -0.779718 2 H s 71 -0.779718 3 H s 38 -0.718962 1 O f 2 54 0.405265 2 H px 77 -0.405265 3 H px 5 0.400791 1 O s 11 -0.389075 1 O pz Vector 82 Occ=0.000000D+00 E= 6.532542D+00 MO Center= 3.5D-11, -1.8D-10, -1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.995290 1 O d -1 33 0.955335 1 O f -3 19 -0.706265 1 O d -1 10 0.678759 1 O py 35 0.439538 1 O f -1 29 -0.424761 1 O d -1 60 0.394913 2 H d -2 83 -0.394913 3 H d -2 52 -0.349434 2 H py 75 -0.349434 3 H py Vector 83 Occ=0.000000D+00 E= 6.601757D+00 MO Center= -3.2D-11, 3.9D-12, -7.9D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.551011 1 O py 19 -1.004353 1 O d -1 55 -0.779113 2 H py 78 -0.779113 3 H py 33 -0.742673 1 O f -3 24 0.728942 1 O d -1 40 0.506280 1 O f -3 65 0.291579 2 H d -2 66 0.291985 2 H d -1 88 -0.291579 3 H d -2 Vector 84 Occ=0.000000D+00 E= 6.677748D+00 MO Center= 4.6D-11, 4.9D-11, -1.4D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.325691 1 O d 0 20 -1.102681 1 O d 0 14 1.058269 1 O pz 4 0.728486 1 O s 56 -0.550940 2 H pz 79 -0.550940 3 H pz 22 -0.471502 1 O d 2 32 -0.459693 1 O d 2 11 0.455955 1 O pz 54 0.414480 2 H px Vector 85 Occ=0.000000D+00 E= 6.691388D+00 MO Center= 5.5D-10, -9.1D-10, -4.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.994486 2 H s 71 -1.994486 3 H s 9 -1.658231 1 O px 26 1.080167 1 O d 1 39 1.020968 1 O f 3 54 -0.847126 2 H px 77 -0.847126 3 H px 12 -0.822512 1 O px 37 -0.717712 1 O f 1 31 0.709366 1 O d 1 Vector 86 Occ=0.000000D+00 E= 6.696434D+00 MO Center= 5.6D-11, 8.1D-10, -3.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.142036 1 O d -2 23 -1.068356 1 O d -2 55 0.967578 2 H py 78 -0.967578 3 H py 41 -0.633192 1 O f -2 34 0.564738 1 O f -2 28 -0.421585 1 O d -2 65 -0.413356 2 H d -2 88 -0.413356 3 H d -2 58 0.278193 2 H py Vector 87 Occ=0.000000D+00 E= 6.716442D+00 MO Center= -4.3D-11, 9.7D-11, -1.2D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.209687 1 O f -2 23 1.203067 1 O d -2 18 -0.546957 1 O d -2 52 -0.439187 2 H py 75 0.439187 3 H py 60 0.430966 2 H d -2 83 0.430966 3 H d -2 61 0.379910 2 H d -1 84 -0.379910 3 H d -1 28 -0.366223 1 O d -2 Vector 88 Occ=0.000000D+00 E= 6.891497D+00 MO Center= -4.8D-10, 3.6D-11, 5.2D-03, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.397796 1 O pz 38 0.897234 1 O f 2 2 -0.888735 1 O s 4 0.827025 1 O s 48 -0.782084 2 H s 71 -0.782084 3 H s 36 -0.712634 1 O f 0 1 -0.665945 1 O s 56 -0.654405 2 H pz 79 -0.654405 3 H pz Vector 89 Occ=0.000000D+00 E= 7.254488D+00 MO Center= 9.9D-10, 1.3D-11, -6.8D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.912297 1 O s 27 1.917289 1 O d 2 25 -1.426269 1 O d 0 48 -1.310832 2 H s 71 -1.310832 3 H s 22 -0.989425 1 O d 2 56 0.926062 2 H pz 79 0.926062 3 H pz 47 -0.808419 2 H s 70 -0.808419 3 H s Vector 90 Occ=0.000000D+00 E= 7.276258D+00 MO Center= -1.1D-09, 1.5D-11, -3.1D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -3.116918 2 H s 71 3.116918 3 H s 12 2.967193 1 O px 26 -2.487116 1 O d 1 9 1.885161 1 O px 49 -1.313640 2 H s 72 1.313640 3 H s 37 -1.074821 1 O f 1 47 -1.074119 2 H s 70 1.074119 3 H s Vector 91 Occ=0.000000D+00 E= 8.109309D+00 MO Center= -1.5D-10, 3.8D-12, 6.9D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.064646 2 H s 71 -5.064646 3 H s 9 -3.940479 1 O px 12 -3.082147 1 O px 54 -1.998743 2 H px 77 -1.998743 3 H px 56 -1.895445 2 H pz 79 1.895445 3 H pz 49 1.798954 2 H s 72 -1.798954 3 H s Vector 92 Occ=0.000000D+00 E= 1.448618D+01 MO Center= 2.4D-09, -8.3D-10, 5.0D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 7.494434 1 O s 1 4.660780 1 O s 4 3.842854 1 O s 11 2.926513 1 O pz 48 -2.797295 2 H s 71 -2.797295 3 H s 3 -2.690319 1 O s 54 2.034428 2 H px 77 -2.034428 3 H px 56 1.798000 2 H pz center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.13119150 moments of inertia (a.u.) ------------------ 2.272616365527 0.000000000000 0.000000000000 0.000000000000 6.490048020255 0.000000000000 0.000000000000 0.000000000000 4.217431654727 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 0.710148 0.514781 0.514781 -0.319415 2 2 0 0 -3.389580 -3.787133 -3.787133 4.184686 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 -5.871984 -2.935992 -2.935992 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.916545 -3.479029 -3.479029 2.041514 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine -------------------------------------------------------------------------------- **************** *** RESPONSE *** **************** Response module for NWChem and dynamic CPKS solver developed by J. Autschbach and coworkers, SUNY Buffalo The methodology used in this program is described in ChemPhysChem 12 (2011), 3224-3235 (main reference) J. Chem. Phys. 123 (2005), 114103 J. Chem. Phys. 122 (2005), 224115 J. Chem. Phys. 122 (2005), 074105 Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) Please cite this work in publications based on results obtained with this code. Thank you! For extension of response module to open shell calculations please acknowledge: F. Aquino, Northwestern University, Schatz Rsrch Group The update to the methodology is described in J. Phys. Chem. A 118 (2014) 517-525 ----------------------------------------------- Solving response equations for perturbing field ----------------------------------------------- number of frequencies: 1 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 NWChem CPHF Module ------------------ scftype = RHF nclosed = 5 nopen = 0 variables = 435 # of vectors = 3 tolerance = 0.10D-03 level shift = 0.00D+00 max iterations = 50 max subspace = 30 SCF residual: 1.7038669011980165E-005 Iterative solution of linear equations No. of variables 435 No. of equations 3 Maximum subspace 30 Iterations 50 Convergence 1.0D-04 Start time 319.9 iter nsub residual time ---- ------ -------- --------- 1 3 2.10D+00 349.0 2 6 1.77D+00 379.8 3 9 1.41D-01 412.5 4 12 1.35D-02 444.4 5 15 5.95D-04 475.8 6 18 4.72D-05 508.7 Electric Dipole Response Matrix (nonzero elements): 1 2 3 1 10.7768 0.0000 -0.0000 2 0.0000 10.1955 0.0000 3 -0.0000 0.0000 10.3758 ------------------------------------------ average: 10.44939 + I 0.00000 DFT Linear Response polarizability / au Frequency = 0.0000000 / au Wavelength = -999999.0000000 / nm X Y Z ----------------------------------------------- X 10.7767995 0.0000000 -0.0000001 Y 0.0000000 10.1955251 0.0000002 Z -0.0000001 0.0000002 10.3758450 ----------------------------------------------- Eigenvalues = 10.7767995 10.1955251 10.3758450 Isotropic = 10.4493899 Anisotropic = 0.5153444 ----------------------------------------------- Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta *** static G'=0. Use GPRIME input with finite omega *** or better ORBETA without GPRIME for small or zero freq. zero matrix ------------------------------------------ average: 0.00000 + I 0.00000 Exiting AOResponse driver routine ------------- Dipole Moment ------------- Center of charge (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = -0.0319415 Dipole moment 0.7101477596 A.U. DMX -0.0000000081 DMXEFC 0.0000000000 DMY 0.0000000104 DMYEFC 0.0000000000 DMZ 0.7101477596 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7101477596 A.U. Dipole moment 1.8050292031 Debye(s) DMX -0.0000000205 DMXEFC 0.0000000000 DMY 0.0000000266 DMYEFC 0.0000000000 DMZ 1.8050292031 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.8050292031 DEBYE(S) 1 a.u. = 2.541766 Debyes ----------------- Quadrupole Moment ----------------- Center of charge (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = -0.0319415 < R**2 > = 20.348740 a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 ) ( also called diamagnetic susceptibility ) Second moments in atomic units Component Electronic+nuclear Point charges Total -------------------------------------------------------------------------- XX -3.3895802733 0.0000000000 -3.3895802733 YY -5.8719835822 0.0000000000 -5.8719835822 ZZ -4.8711790142 0.0000000000 -4.8711790142 XY -0.0000000084 0.0000000000 -0.0000000084 XZ 0.0000000171 0.0000000000 0.0000000171 YZ -0.0000000296 0.0000000000 -0.0000000296 Second moments in buckingham(s) Component Electronic+nuclear Point charges Total -------------------------------------------------------------------------- XX -4.5586837949 0.0000000000 -4.5586837949 YY -7.8972953116 0.0000000000 -7.8972953116 ZZ -6.5513022392 0.0000000000 -6.5513022392 XY -0.0000000114 0.0000000000 -0.0000000114 XZ 0.0000000229 0.0000000000 0.0000000229 YZ -0.0000000398 0.0000000000 -0.0000000398 Quadrupole moments in atomic units Component Electronic+nuclear Point charges Total -------------------------------------------------------------------------- XX 1.9820010250 0.0000000000 1.9820010250 YY -1.7416039385 0.0000000000 -1.7416039385 ZZ -0.2403970865 0.0000000000 -0.2403970865 XY -0.0000000127 0.0000000000 -0.0000000127 XZ 0.0000000256 0.0000000000 0.0000000256 YZ -0.0000000444 0.0000000000 -0.0000000444 Quadrupole moments in buckingham(s) Component Electronic+nuclear Point charges Total -------------------------------------------------------------------------- XX 2.6656149805 0.0000000000 2.6656149805 YY -2.3423022945 0.0000000000 -2.3423022945 ZZ -0.3233126860 0.0000000000 -0.3233126860 XY -0.0000000170 0.0000000000 -0.0000000170 XZ 0.0000000344 0.0000000000 0.0000000344 YZ -0.0000000597 0.0000000000 -0.0000000597 1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2 Task times cpu: 43.5s wall: 230.5s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1335 1335 7.69e+05 3.69e+04 4.65e+05 167 0 4502 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 5.13e+08 7.55e+07 4.11e+08 7.36e+02 0.00e+00 3.60e+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: 2640768 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 25 58 current total bytes 0 0 maximum total bytes 2287048 42313960 maximum total K-bytes 2288 42314 maximum total M-bytes 3 43 NWChem Input Module ------------------- CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, A. Panyala, 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, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, 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, 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: 88.5s wall: 517.8s