diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index ded25a262c..6d631f1741 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -253,7 +253,7 @@ jobs: mpi_impl: openmpi armci_network: MPI-TS nwchem_modules: "tinyqmpw" - fc: gfortran-11 + fc: gfortran-12 cc: gcc use_libxc: 1 xcode_version: 15.3 @@ -309,16 +309,16 @@ jobs: mpi_impl: openmpi armci_network: MPI-PR nwchem_modules: "tce" - fc: gfortran-11 - cc: gcc-11 + fc: gfortran-12 + cc: gcc-12 xcode_version: 15.4 - os: macos-latest experimental: true mpi_impl: openmpi armci_network: MPI-TS nwchem_modules: "tinyqmpw" - fc: gfortran-11 - cc: gcc-11 + fc: gfortran-12 + cc: gcc-12 xcode_version: 15.4 - os: macos-latest experimental: true diff --git a/QA/doafewqmtests.mpi b/QA/doafewqmtests.mpi index 497a05181a..7bcdfbe587 100755 --- a/QA/doafewqmtests.mpi +++ b/QA/doafewqmtests.mpi @@ -57,6 +57,8 @@ fi # #--- localization tests ./runtests.mpi.unix procs $np localize-ibo-aa +./runtests.mpi.unix procs $np localize-ibo-allyl +./runtests.mpi.unix procs $np localize-pm-allyl # #--- relativity tests ./runtests.mpi.unix procs $np x2c-h2se diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index a1e094b7d7..7ddc7c9182 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -344,6 +344,10 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np localize-ibo-aa let "myexit+=$?" +./runtests.mpi.unix procs $np localize-ibo-allyl +let "myexit+=$?" +./runtests.mpi.unix procs $np localize-pm-allyl +let "myexit+=$?" # #--- range-separated functionals tests ./runtests.mpi.unix procs $np acr-camb3lyp-cdfit @@ -595,6 +599,10 @@ if [[ ! -z "${BUILD_ELPA}" ]]; then ./runtests.mpi.unix procs $np siosi3_elpa let "myexit+=$?" fi +./runtests.mpi.unix procs $np dft_formaldehyde_mom +let "myexit+=$?" +./runtests.mpi.unix procs $np dft_boron_imom +let "myexit+=$?" #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then echo diff --git a/QA/tests/dft_boron_imom/dft_boron_imom.nw b/QA/tests/dft_boron_imom/dft_boron_imom.nw new file mode 100644 index 0000000000..1606cd944d --- /dev/null +++ b/QA/tests/dft_boron_imom/dft_boron_imom.nw @@ -0,0 +1,38 @@ +echo +start +# 2 2P (2px -> 3py) state of boron +# https://dx.doi.org/10.1021/acs.jctc.0c00502 + +geometry + symmetry c2v + B 0. 0. 0. +end + +BASIS "ao basis" spherical +* library aug-cc-pvtz +END + +dft + xc hfexch + mult 2 + vectors input atomic output boron_ground.mos +end +task dft + +dft + imom + mult 2 + xc hfexch + vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos + convergence lshift 0. density 1d-9 +end + +task dft + + +dft + vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos + max_ovl +end + +task dft diff --git a/QA/tests/dft_boron_imom/dft_boron_imom.out b/QA/tests/dft_boron_imom/dft_boron_imom.out new file mode 100644 index 0000000000..dc110b37fb --- /dev/null +++ b/QA/tests/dft_boron_imom/dft_boron_imom.out @@ -0,0 +1,3149 @@ + argument 1 = /Users/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw + NWChem w/ OpenMP: maximum threads = 12 + + + +============================== echo of input deck ============================== +echo +start +# 2 2P (2px -> 3py) state of boron +# https://dx.doi.org/10.1021/acs.jctc.0c00502 + +geometry + symmetry c2v + B 0. 0. 0. +end + +BASIS "ao basis" spherical +* library aug-cc-pvtz +END + +dft + xc hfexch + mult 2 + vectors input atomic output boron_ground.mos +end +task dft + +dft + imom + mult 2 + xc hfexch + vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos + convergence lshift 0. density 1d-9 +end + +task dft + + +dft + vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos + max_ovl +end + +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + 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 = WE40672 + program = /Users/edo/nwchem/nwchem-flaccid-fraction/bin/MACX64/nwchem + date = Wed Mar 6 16:42:03 2024 + + compiled = Wed_Mar_06_16:41:40_2024 + source = /Users/edo/nwchem/nwchem-flaccid-fraction + nwchem branch = 7.2.1 + nwchem revision = v7.2.0-beta1-1043-g7029680f5d + ga revision = 5.8.0 + use scalapack = T + input = /Users/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw + prefix = dft_boron_imom. + data base = ./dft_boron_imom.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + 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) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 B 5.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + B 11.009310 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + 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 1 + + Symmetry unique atoms + + 1 + + + XYZ format geometry + ------------------- + 1 + geometry + B 0.00000000 0.00000000 0.00000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvtz on all atoms + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + B (Boron) + --------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.47300000E+03 0.000555 + 1 S 8.20900000E+02 0.004291 + 1 S 1.86800000E+02 0.021949 + 1 S 5.28300000E+01 0.084441 + 1 S 1.70800000E+01 0.238557 + 1 S 5.99900000E+00 0.435072 + 1 S 2.20800000E+00 0.341955 + 1 S 2.41500000E-01 -0.009545 + + 2 S 5.47300000E+03 -0.000112 + 2 S 8.20900000E+02 -0.000868 + 2 S 1.86800000E+02 -0.004484 + 2 S 5.28300000E+01 -0.017683 + 2 S 1.70800000E+01 -0.053639 + 2 S 5.99900000E+00 -0.119005 + 2 S 2.20800000E+00 -0.165824 + 2 S 2.41500000E-01 0.595981 + + 3 S 5.87900000E-01 1.000000 + + 4 S 8.61000000E-02 1.000000 + + 5 S 2.91400000E-02 1.000000 + + 6 P 1.20500000E+01 0.013118 + 6 P 2.61300000E+00 0.079896 + 6 P 7.47500000E-01 0.277275 + + 7 P 2.38500000E-01 1.000000 + + 8 P 7.69800000E-02 1.000000 + + 9 P 2.09600000E-02 1.000000 + + 10 D 6.61000000E-01 1.000000 + + 11 D 1.99000000E-01 1.000000 + + 12 D 6.04000000E-02 1.000000 + + 13 F 4.90000000E-01 1.000000 + + 14 F 1.63000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + B aug-cc-pvtz 14 46 5s4p3d2f + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + B aug-cc-pvtz 14 46 5s4p3d2f + + + Symmetry analysis of basis + -------------------------- + + a1 19 + a2 5 + b1 11 + b2 11 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 5 + Alpha electrons : 3 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + 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 50 iters 50 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: -24.53449978 + + Non-variational initial energy + ------------------------------ + + Total energy = -24.358763 + 1-e energy = -32.376193 + 2-e energy = 8.017430 + HOMO = -0.001379 + LUMO = -0.001379 + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + Warning - the HOMO and LUMO are degenerate and you are using symmetry. + This can lead to non-variational energies and poor convergence. + Modify the initial guess, or use an open-shell wavefunction, or turn + off symmetry. + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + + !! scf_movecs_sym_adapt: 41 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 b2 5 b1 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 a1 12 b1 13 a2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + + !! scf_movecs_sym_adapt: 41 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 b2 5 b1 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 a1 12 b1 13 a2 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + Integral file = ./dft_boron_imom.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 252999 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 7.297D+04 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.82 25819204 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -24.4800253006 -2.45D+01 6.06D-03 2.35D-02 0.3 + 1.54D-03 4.67D-03 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -24.5217884924 -4.18D-02 2.33D-03 4.81D-03 0.4 + 8.19D-04 1.40D-03 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -24.5295754720 -7.79D-03 1.89D-03 1.16D-03 0.4 + 1.05D-03 4.78D-04 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -24.5320868941 -2.51D-03 3.24D-04 5.10D-05 0.5 + 1.84D-04 1.76D-05 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -24.5321631225 -7.62D-05 9.88D-05 2.22D-06 0.5 + 1.10D-04 5.03D-06 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.0,diis 6 -24.5321713859 -8.26D-06 1.42D-05 1.09D-07 0.6 + 1.24D-05 6.05D-08 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -24.5321715283 -1.42D-07 1.74D-06 2.00D-09 0.6 + 4.01D-07 2.60D-10 + + + Total DFT energy = -24.532171528273 + One electron energy = -32.365433186358 + Coulomb energy = 11.602111652570 + Exchange-Corr. energy = -3.768849994484 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 2.0 + a2 0.0 0.0 + b1 0.0 0.0 + b2 0.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.701729D+00 Symmetry=a1 + MO Center= 5.8D-28, 9.6D-27, 4.3D-21, r^2= 4.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979333 1 B s 3 0.038646 1 B s + + Vector 2 Occ=1.000000D+00 E=-5.453998D-01 Symmetry=a1 + MO Center= -3.4D-18, -2.4D-16, -1.1D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.589301 1 B s 4 0.386871 1 B s + 3 0.124323 1 B s 25 0.036619 1 B d 0 + + Vector 3 Occ=1.000000D+00 E=-3.184818D-01 Symmetry=a1 + MO Center= 3.1D-18, -4.7D-19, 1.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.513714 1 B pz 8 0.338619 1 B pz + 14 0.335614 1 B pz + + Vector 4 Occ=0.000000D+00 E= 2.484034D-02 Symmetry=b2 + MO Center= 1.3D-31, 2.4D-16, -3.2D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.716102 1 B py 10 0.234288 1 B py + 13 0.198805 1 B py 7 0.138304 1 B py + + Vector 5 Occ=0.000000D+00 E= 2.484034D-02 Symmetry=b1 + MO Center= 3.4D-18, -1.8D-31, -2.5D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.716102 1 B px 9 0.234288 1 B px + 12 0.198805 1 B px 6 0.138304 1 B px + + Vector 6 Occ=0.000000D+00 E= 5.910935D-02 Symmetry=a1 + MO Center= 3.0D-14, -7.3D-15, -2.8D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.182620 1 B pz 14 -0.401276 1 B pz + 8 -0.082595 1 B pz 11 -0.041451 1 B pz + + Vector 7 Occ=0.000000D+00 E= 6.568609D-02 Symmetry=a1 + MO Center= 3.0D-15, -4.1D-20, -5.0D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.638219 1 B s 4 -1.068183 1 B s + 1 0.061029 1 B s 3 -0.031507 1 B s + 30 -0.031494 1 B d 0 2 -0.027680 1 B s + + Vector 8 Occ=0.000000D+00 E= 8.848721D-02 Symmetry=b1 + MO Center= -3.0D-15, 2.1D-30, 8.2D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.990806 1 B px 12 -0.835544 1 B px + 6 -0.203811 1 B px 9 -0.199701 1 B px + + Vector 9 Occ=0.000000D+00 E= 8.848721D-02 Symmetry=b2 + MO Center= 5.6D-32, 4.4D-20, -1.1D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.990806 1 B py 13 -0.835544 1 B py + 7 -0.203811 1 B py 10 -0.199701 1 B py + + Vector 10 Occ=0.000000D+00 E= 1.881610D-01 Symmetry=a1 + MO Center= -1.9D-16, 3.7D-16, 3.1D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.061962 1 B d 2 27 -0.127067 1 B d 2 + 22 0.036118 1 B d 2 + + Vector 11 Occ=0.000000D+00 E= 1.881610D-01 Symmetry=a2 + MO Center= -1.9D-16, -1.3D-15, -6.0D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.061962 1 B d -2 23 -0.127067 1 B d -2 + 18 0.036118 1 B d -2 + + Vector 12 Occ=0.000000D+00 E= 1.890514D-01 Symmetry=b1 + MO Center= -3.0D-14, 5.7D-29, 2.2D-15, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.052844 1 B d 1 26 -0.109192 1 B d 1 + 21 0.039237 1 B d 1 + + Vector 13 Occ=0.000000D+00 E= 1.890514D-01 Symmetry=b2 + MO Center= 1.4D-28, 7.2D-15, 1.2D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.052844 1 B d -1 24 -0.109192 1 B d -1 + 19 0.039237 1 B d -1 + + Vector 14 Occ=0.000000D+00 E= 1.897693D-01 Symmetry=a1 + MO Center= 5.0D-22, -6.8D-24, -4.1D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.049796 1 B d 0 25 -0.105052 1 B d 0 + 4 -0.055270 1 B s 5 0.053960 1 B s + 20 0.039624 1 B d 0 + + Vector 15 Occ=0.000000D+00 E= 3.451676D-01 Symmetry=a1 + MO Center= 7.3D-20, -3.8D-18, -9.6D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.629681 1 B pz 11 -0.927634 1 B pz + 17 -0.619254 1 B pz 8 -0.215067 1 B pz + + Vector 16 Occ=0.000000D+00 E= 3.910295D-01 Symmetry=b1 + MO Center= 2.0D-16, 1.0D-15, 2.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.498726 1 B px 9 -1.084728 1 B px + 15 -0.540313 1 B px 6 -0.249477 1 B px + + Vector 17 Occ=0.000000D+00 E= 3.910295D-01 Symmetry=b2 + MO Center= -2.0D-16, -3.5D-16, 2.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.498726 1 B py 10 -1.084728 1 B py + 16 -0.540313 1 B py 7 -0.249477 1 B py + + Vector 18 Occ=0.000000D+00 E= 5.060970D-01 Symmetry=a1 + MO Center= 6.5D-22, -3.7D-21, 4.4D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.834761 1 B s 2 -1.679501 1 B s + 5 -1.187033 1 B s 1 -0.558989 1 B s + 3 -0.352179 1 B s 25 -0.059140 1 B d 0 + 30 0.032876 1 B d 0 + + Vector 19 Occ=0.000000D+00 E= 6.528460D-01 Symmetry=a1 + MO Center= 1.0D-21, -1.1D-22, -8.1D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.214617 1 B d 0 30 -0.607434 1 B d 0 + 4 0.123294 1 B s 2 -0.111196 1 B s + 5 -0.056958 1 B s 1 -0.030670 1 B s + 20 -0.025142 1 B d 0 + + Vector 20 Occ=0.000000D+00 E= 6.553915D-01 Symmetry=b1 + MO Center= 2.0D-19, -1.1D-29, -5.7D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.219192 1 B d 1 31 -0.604498 1 B d 1 + 21 -0.028703 1 B d 1 + + Vector 21 Occ=0.000000D+00 E= 6.553915D-01 Symmetry=b2 + MO Center= -1.6D-31, 1.5D-16, 2.3D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.219192 1 B d -1 29 -0.604498 1 B d -1 + 19 -0.028703 1 B d -1 + + Vector 22 Occ=0.000000D+00 E= 6.663393D-01 Symmetry=b1 + MO Center= 2.4D-20, 3.7D-16, 2.1D-28, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.057370 1 B f 3 39 -0.119880 1 B f 3 + + Vector 23 Occ=0.000000D+00 E= 6.663393D-01 Symmetry=b2 + MO Center= 3.6D-16, -5.0D-18, 4.4D-28, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.057370 1 B f -3 33 -0.119880 1 B f -3 + + Vector 24 Occ=0.000000D+00 E= 6.672704D-01 Symmetry=a1 + MO Center= -5.8D-17, -2.2D-16, 3.6D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.226884 1 B d 2 32 -0.590106 1 B d 2 + 22 -0.042596 1 B d 2 + + Vector 25 Occ=0.000000D+00 E= 6.672704D-01 Symmetry=a2 + MO Center= -4.8D-15, 8.6D-16, -1.4D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.226884 1 B d -2 28 -0.590106 1 B d -2 + 18 -0.042596 1 B d -2 + + Vector 26 Occ=0.000000D+00 E= 6.725492D-01 Symmetry=a1 + MO Center= -1.8D-17, -1.7D-17, -3.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.056728 1 B f 2 38 -0.118406 1 B f 2 + + Vector 27 Occ=0.000000D+00 E= 6.725492D-01 Symmetry=a2 + MO Center= 4.2D-17, -1.2D-16, 1.4D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.056728 1 B f -2 34 -0.118406 1 B f -2 + + Vector 28 Occ=0.000000D+00 E= 6.762681D-01 Symmetry=b1 + MO Center= 1.2D-16, -8.2D-16, -5.3D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.056105 1 B f 1 37 -0.117382 1 B f 1 + 12 -0.027476 1 B px + + Vector 29 Occ=0.000000D+00 E= 6.762681D-01 Symmetry=b2 + MO Center= 4.7D-15, 3.9D-16, 8.5D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.056105 1 B f -1 35 -0.117382 1 B f -1 + 13 0.027476 1 B py + + Vector 30 Occ=0.000000D+00 E= 6.774827D-01 Symmetry=a1 + MO Center= -4.8D-18, 4.5D-18, 8.2D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.055948 1 B f 0 36 -0.117036 1 B f 0 + 14 0.028913 1 B pz + + Vector 31 Occ=0.000000D+00 E= 1.523045D+00 Symmetry=a1 + MO Center= -2.6D-24, 2.4D-24, -4.1D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.597986 1 B pz 8 -1.296484 1 B pz + 14 -0.857302 1 B pz 17 0.245920 1 B pz + + Vector 32 Occ=0.000000D+00 E= 1.550609D+00 Symmetry=b1 + MO Center= -7.4D-17, 1.0D-18, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.551855 1 B px 6 -1.313673 1 B px + 12 -0.825084 1 B px 15 0.237143 1 B px + + Vector 33 Occ=0.000000D+00 E= 1.550609D+00 Symmetry=b2 + MO Center= -4.7D-18, -2.3D-16, 2.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.551855 1 B py 7 -1.313673 1 B py + 13 -0.825084 1 B py 16 0.237143 1 B py + + Vector 34 Occ=0.000000D+00 E= 2.116917D+00 Symmetry=a1 + MO Center= -4.7D-23, -5.5D-23, -9.9D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.239534 1 B d 0 25 -0.835685 1 B d 0 + 30 0.276078 1 B d 0 2 -0.028788 1 B s + + Vector 35 Occ=0.000000D+00 E= 2.118209D+00 Symmetry=b1 + MO Center= 2.3D-17, 1.2D-16, 5.7D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.239635 1 B d 1 26 -0.831389 1 B d 1 + 31 0.274854 1 B d 1 + + Vector 36 Occ=0.000000D+00 E= 2.118209D+00 Symmetry=b2 + MO Center= -4.2D-17, 1.3D-17, 5.7D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.239635 1 B d -1 24 -0.831389 1 B d -1 + 29 0.274854 1 B d -1 + + Vector 37 Occ=0.000000D+00 E= 2.122974D+00 Symmetry=a1 + MO Center= 4.3D-19, -3.9D-19, 1.4D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.239330 1 B d 2 27 -0.817416 1 B d 2 + 32 0.271024 1 B d 2 + + Vector 38 Occ=0.000000D+00 E= 2.122974D+00 Symmetry=a2 + MO Center= -6.6D-18, -1.5D-14, -2.6D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.239330 1 B d -2 23 -0.817416 1 B d -2 + 28 0.271024 1 B d -2 + + Vector 39 Occ=0.000000D+00 E= 2.202108D+00 Symmetry=b2 + MO Center= 3.9D-17, 3.7D-17, -9.2D-29, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.166485 1 B f -3 40 -0.506979 1 B f -3 + + Vector 40 Occ=0.000000D+00 E= 2.202108D+00 Symmetry=b1 + MO Center= -7.7D-22, 1.5D-14, 9.7D-31, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.166485 1 B f 3 46 -0.506979 1 B f 3 + + Vector 41 Occ=0.000000D+00 E= 2.211754D+00 Symmetry=a2 + MO Center= 3.9D-32, 1.7D-33, 3.3D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.166636 1 B f -2 41 -0.508315 1 B f -2 + + Vector 42 Occ=0.000000D+00 E= 2.211754D+00 Symmetry=a1 + MO Center= -8.1D-33, -1.3D-33, -1.4D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.166636 1 B f 2 45 -0.508315 1 B f 2 + + Vector 43 Occ=0.000000D+00 E= 2.217446D+00 Symmetry=b2 + MO Center= 1.5D-17, 6.7D-19, -5.5D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.166707 1 B f -1 42 -0.509182 1 B f -1 + + Vector 44 Occ=0.000000D+00 E= 2.217446D+00 Symmetry=b1 + MO Center= -1.4D-18, 3.0D-18, 9.5D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.166707 1 B f 1 44 -0.509182 1 B f 1 + + Vector 45 Occ=0.000000D+00 E= 2.219326D+00 Symmetry=a1 + MO Center= -7.7D-34, 8.5D-34, 4.3D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.166730 1 B f 0 43 -0.509483 1 B f 0 + + Vector 46 Occ=0.000000D+00 E= 3.173757D+00 Symmetry=a1 + MO Center= 1.6D-33, -1.5D-33, 1.1D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.591677 1 B s 3 -2.566343 1 B s + 1 2.484755 1 B s 4 -2.293310 1 B s + 5 0.735227 1 B s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.686746D+00 Symmetry=a1 + MO Center= 1.1D-25, 9.1D-28, 1.3D-19, r^2= 4.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981117 1 B s 3 0.035535 1 B s + + Vector 2 Occ=1.000000D+00 E=-4.465527D-01 Symmetry=a1 + MO Center= 1.5D-16, 1.0D-16, 4.6D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.551321 1 B s 4 0.422041 1 B s + 3 0.114167 1 B s 25 -0.031155 1 B d 0 + + Vector 3 Occ=0.000000D+00 E= 2.922146D-02 Symmetry=b2 + MO Center= 2.7D-31, -1.1D-16, 1.2D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.792274 1 B py 10 0.203360 1 B py + 13 0.144126 1 B py 7 0.116332 1 B py + + Vector 4 Occ=0.000000D+00 E= 2.922146D-02 Symmetry=b1 + MO Center= -1.5D-16, -9.3D-34, 4.5D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792274 1 B px 9 0.203360 1 B px + 12 0.144126 1 B px 6 0.116332 1 B px + + Vector 5 Occ=0.000000D+00 E= 4.389597D-02 Symmetry=a1 + MO Center= -2.8D-15, -1.2D-15, -2.5D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.989405 1 B pz 11 0.134361 1 B pz + 8 0.060661 1 B pz 14 -0.055451 1 B pz + + Vector 6 Occ=0.000000D+00 E= 7.051179D-02 Symmetry=a1 + MO Center= 5.3D-16, 6.1D-15, 2.4D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.659844 1 B s 4 -1.133246 1 B s + 1 0.070026 1 B s 30 -0.047605 1 B d 0 + 3 -0.026425 1 B s + + Vector 7 Occ=0.000000D+00 E= 9.599415D-02 Symmetry=b2 + MO Center= -6.6D-32, -6.1D-15, 9.7D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.938169 1 B py 13 0.884829 1 B py + 7 0.207407 1 B py 10 0.194095 1 B py + + Vector 8 Occ=0.000000D+00 E= 9.599415D-02 Symmetry=b1 + MO Center= -5.3D-16, -1.5D-31, -2.5D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.938169 1 B px 12 0.884829 1 B px + 6 0.207407 1 B px 9 0.194095 1 B px + + Vector 9 Occ=0.000000D+00 E= 1.312319D-01 Symmetry=a1 + MO Center= -3.0D-17, -2.0D-17, -1.1D-15, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.995126 1 B pz 17 -0.753680 1 B pz + 8 0.215710 1 B pz 11 0.156783 1 B pz + + Vector 10 Occ=0.000000D+00 E= 1.883500D-01 Symmetry=a1 + MO Center= -5.5D-18, -3.2D-16, -3.5D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.062401 1 B d 2 27 -0.127946 1 B d 2 + 22 0.035991 1 B d 2 + + Vector 11 Occ=0.000000D+00 E= 1.883500D-01 Symmetry=a2 + MO Center= -3.5D-16, 3.2D-16, -2.1D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.062401 1 B d -2 23 -0.127946 1 B d -2 + 18 0.035991 1 B d -2 + + Vector 12 Occ=0.000000D+00 E= 1.971419D-01 Symmetry=b1 + MO Center= 2.8D-15, 3.0D-30, -6.5D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.070096 1 B d 1 26 -0.144203 1 B d 1 + 21 0.036824 1 B d 1 + + Vector 13 Occ=0.000000D+00 E= 1.971419D-01 Symmetry=b2 + MO Center= 7.0D-30, 1.2D-15, -1.4D-15, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.070096 1 B d -1 24 -0.144203 1 B d -1 + 19 0.036824 1 B d -1 + + Vector 14 Occ=0.000000D+00 E= 2.003991D-01 Symmetry=a1 + MO Center= -1.2D-21, 8.3D-24, -3.3D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.071586 1 B d 0 25 -0.149868 1 B d 0 + 5 0.087638 1 B s 4 -0.084041 1 B s + 2 0.039182 1 B s 20 0.036669 1 B d 0 + + Vector 15 Occ=0.000000D+00 E= 4.006672D-01 Symmetry=b2 + MO Center= 3.0D-16, 3.0D-16, 5.7D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.478885 1 B py 10 -1.098207 1 B py + 16 -0.528402 1 B py 7 -0.251322 1 B py + + Vector 16 Occ=0.000000D+00 E= 4.006672D-01 Symmetry=b1 + MO Center= 7.6D-17, -1.8D-16, -1.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.478885 1 B px 9 -1.098207 1 B px + 15 -0.528402 1 B px 6 -0.251322 1 B px + + Vector 17 Occ=0.000000D+00 E= 4.385416D-01 Symmetry=a1 + MO Center= 1.7D-21, 6.9D-22, 9.1D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.419845 1 B pz 11 -1.123160 1 B pz + 17 -0.491995 1 B pz 8 -0.259183 1 B pz + + Vector 18 Occ=0.000000D+00 E= 5.299526D-01 Symmetry=a1 + MO Center= -2.5D-22, -8.7D-22, -7.8D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.813235 1 B s 2 -1.711609 1 B s + 5 -1.157330 1 B s 1 -0.570134 1 B s + 3 -0.344558 1 B s 25 -0.055281 1 B d 0 + 30 0.039847 1 B d 0 + + Vector 19 Occ=0.000000D+00 E= 6.662887D-01 Symmetry=b2 + MO Center= -1.1D-17, -1.2D-17, -2.4D-30, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.057421 1 B f -3 33 -0.119999 1 B f -3 + + Vector 20 Occ=0.000000D+00 E= 6.662887D-01 Symmetry=b1 + MO Center= -4.6D-17, -9.2D-17, -3.7D-31, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.057421 1 B f 3 39 -0.119999 1 B f 3 + + Vector 21 Occ=0.000000D+00 E= 6.695909D-01 Symmetry=a1 + MO Center= 1.3D-17, 1.0D-17, -2.5D-16, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.228018 1 B d 2 32 -0.589663 1 B d 2 + 22 -0.044443 1 B d 2 + + Vector 22 Occ=0.000000D+00 E= 6.695909D-01 Symmetry=a2 + MO Center= -4.1D-17, 4.5D-16, 4.3D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.228018 1 B d -2 28 -0.589663 1 B d -2 + 18 -0.044443 1 B d -2 + + Vector 23 Occ=0.000000D+00 E= 6.806829D-01 Symmetry=a1 + MO Center= -1.4D-16, 1.7D-15, 2.6D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.059012 1 B f 2 38 -0.123672 1 B f 2 + + Vector 24 Occ=0.000000D+00 E= 6.806829D-01 Symmetry=a2 + MO Center= -9.7D-16, 1.5D-15, -4.1D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.059012 1 B f -2 34 -0.123672 1 B f -2 + + Vector 25 Occ=0.000000D+00 E= 6.896803D-01 Symmetry=b1 + MO Center= 6.8D-21, -4.7D-16, 3.4D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.059660 1 B f 1 37 -0.125951 1 B f 1 + 12 -0.038519 1 B px + + Vector 26 Occ=0.000000D+00 E= 6.896803D-01 Symmetry=b2 + MO Center= -3.6D-18, 1.2D-18, -1.1D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.059660 1 B f -1 35 -0.125951 1 B f -1 + 13 0.038519 1 B py + + Vector 27 Occ=0.000000D+00 E= 6.927665D-01 Symmetry=a1 + MO Center= 3.4D-20, -2.2D-20, 7.3D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.059804 1 B f 0 36 -0.126760 1 B f 0 + 14 0.047341 1 B pz + + Vector 28 Occ=0.000000D+00 E= 6.986644D-01 Symmetry=b2 + MO Center= 9.5D-16, -1.7D-15, 1.1D-16, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.231128 1 B d -1 29 -0.577300 1 B d -1 + 19 -0.051436 1 B d -1 + + Vector 29 Occ=0.000000D+00 E= 6.986644D-01 Symmetry=b1 + MO Center= 1.4D-16, -1.5D-15, -3.3D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.231128 1 B d 1 31 -0.577300 1 B d 1 + 21 -0.051436 1 B d 1 + + Vector 30 Occ=0.000000D+00 E= 7.098093D-01 Symmetry=a1 + MO Center= -5.4D-24, 1.3D-22, 4.8D-17, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.230662 1 B d 0 30 -0.571802 1 B d 0 + 4 0.123677 1 B s 20 -0.053928 1 B d 0 + 5 -0.052494 1 B s 2 -0.049400 1 B s + 1 -0.029646 1 B s + + Vector 31 Occ=0.000000D+00 E= 1.560286D+00 Symmetry=b1 + MO Center= -1.5D-17, -2.2D-17, 6.7D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.547259 1 B px 6 -1.314845 1 B px + 12 -0.820294 1 B px 15 0.235635 1 B px + + Vector 32 Occ=0.000000D+00 E= 1.560286D+00 Symmetry=b2 + MO Center= 3.5D-17, 5.1D-17, 2.9D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.547259 1 B py 7 -1.314845 1 B py + 13 -0.820294 1 B py 16 0.235635 1 B py + + Vector 33 Occ=0.000000D+00 E= 1.604286D+00 Symmetry=a1 + MO Center= 3.4D-25, 1.7D-25, -5.9D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.540885 1 B pz 8 -1.315681 1 B pz + 14 -0.808358 1 B pz 17 0.231286 1 B pz + + Vector 34 Occ=0.000000D+00 E= 2.129123D+00 Symmetry=a1 + MO Center= 2.5D-20, 6.5D-21, 1.0D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.239269 1 B d 2 27 -0.815575 1 B d 2 + 32 0.270270 1 B d 2 + + Vector 35 Occ=0.000000D+00 E= 2.129123D+00 Symmetry=a2 + MO Center= 4.9D-17, 3.8D-17, 6.0D-18, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.239269 1 B d -2 23 -0.815575 1 B d -2 + 28 0.270270 1 B d -2 + + Vector 36 Occ=0.000000D+00 E= 2.169940D+00 Symmetry=b2 + MO Center= 1.9D-17, -6.0D-20, 4.8D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.238974 1 B d -1 24 -0.808139 1 B d -1 + 29 0.266576 1 B d -1 + + Vector 37 Occ=0.000000D+00 E= 2.169940D+00 Symmetry=b1 + MO Center= -9.7D-20, -8.3D-18, 6.0D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.238974 1 B d 1 26 -0.808139 1 B d 1 + 31 0.266576 1 B d 1 + + Vector 38 Occ=0.000000D+00 E= 2.184611D+00 Symmetry=a1 + MO Center= 6.6D-23, -2.9D-22, -3.1D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.238514 1 B d 0 25 -0.805183 1 B d 0 + 30 0.265146 1 B d 0 2 0.050586 1 B s + 4 -0.045984 1 B s + + Vector 39 Occ=0.000000D+00 E= 2.203801D+00 Symmetry=b2 + MO Center= -2.1D-17, -1.3D-20, 1.2D-28, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.166473 1 B f -3 40 -0.506872 1 B f -3 + + Vector 40 Occ=0.000000D+00 E= 2.203801D+00 Symmetry=b1 + MO Center= -2.6D-19, -7.7D-18, 2.5D-28, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.166473 1 B f 3 46 -0.506872 1 B f 3 + + Vector 41 Occ=0.000000D+00 E= 2.233838D+00 Symmetry=a1 + MO Center= 2.5D-33, 1.2D-32, -9.9D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.166089 1 B f 2 45 -0.503539 1 B f 2 + + Vector 42 Occ=0.000000D+00 E= 2.233838D+00 Symmetry=a2 + MO Center= -1.7D-32, -1.4D-32, -5.0D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.166089 1 B f -2 41 -0.503539 1 B f -2 + + Vector 43 Occ=0.000000D+00 E= 2.252466D+00 Symmetry=b1 + MO Center= -2.3D-17, -3.6D-17, 9.3D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.165663 1 B f 1 44 -0.501388 1 B f 1 + 9 -0.030204 1 B px + + Vector 44 Occ=0.000000D+00 E= 2.252466D+00 Symmetry=b2 + MO Center= 4.6D-17, -2.3D-17, -8.7D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.165663 1 B f -1 42 -0.501388 1 B f -1 + 10 0.030204 1 B py + + Vector 45 Occ=0.000000D+00 E= 2.258802D+00 Symmetry=a1 + MO Center= -1.4D-33, -1.6D-33, -1.2D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.165466 1 B f 0 43 -0.500631 1 B f 0 + 11 0.038596 1 B pz + + Vector 46 Occ=0.000000D+00 E= 3.195216D+00 Symmetry=a1 + MO Center= 4.9D-34, 3.7D-33, -1.6D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.583566 1 B s 3 -2.568050 1 B s + 1 2.481236 1 B s 4 -2.281008 1 B s + 5 0.730816 1 B s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 9 3 4 5 6 8 7 10 + overlap 1.000 0.994 0.813 0.996 0.996 0.877 0.999 0.996 0.996 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 17 16 15 18 30 29 + overlap 1.000 1.000 1.000 0.998 0.936 1.000 1.000 0.999 0.996 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 28 20 19 21 22 23 24 25 26 27 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 33 31 32 38 37 36 34 35 39 40 + overlap 0.999 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 41 42 43 44 45 46 + beta 42 41 44 43 45 46 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7612 (Exact = 0.7500) + + + Parallel integral file used 3 records with 0 large values + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + B aug-cc-pvtz 14 46 5s4p3d2f + + + Symmetry analysis of basis + -------------------------- + + a1 19 + a2 5 + b1 11 + b2 11 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 5 + Alpha electrons : 3 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-09 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + 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. + + Initial Maximum Overlap Method + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 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 : + + + + + Swapping alpha orbitals 8 3 + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 b2 5 b1 + 6 a1 7 a1 8 a1 9 b2 10 a1 + 11 a2 12 b1 13 b2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b2 4 b1 5 a1 + 6 a1 7 b2 8 b1 9 a1 10 a1 + 11 a2 12 b1 13 b2 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + + Integral file = ./dft_boron_imom.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 252999 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 7.297D+04 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.82 25819204 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -24.3645959238 -2.44D+01 3.14D-02 5.14D-02 0.8 + 2.26D-03 1.12D-02 + d= 0,ls=0.0,diis 2 -24.5106980748 -1.46D-01 5.46D-03 1.31D-02 0.9 + 1.49D-03 5.43D-03 + d= 0,ls=0.0,diis 3 -24.5290957009 -1.84D-02 3.47D-02 1.93D-03 0.9 + 9.02D-04 7.40D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -24.2858800456 2.43D-01 1.97D-03 2.10D-02 1.0 + 7.16D-04 2.02D-02 + d= 0,ls=0.0,diis 5 -24.2936498516 -7.77D-03 2.99D-03 1.53D-02 1.0 + 1.15D-03 1.45D-02 + d= 0,ls=0.0,diis 6 -24.3032190278 -9.57D-03 4.05D-03 7.96D-03 1.0 + 1.47D-03 7.25D-03 + d= 0,ls=0.0,diis 7 -24.3105846997 -7.37D-03 2.07D-03 2.05D-03 1.1 + 8.14D-04 1.70D-03 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 8 -24.3123061565 -1.72D-03 1.52D-03 3.10D-04 1.1 + 5.49D-04 2.30D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 9 -24.3126411938 -3.35D-04 1.32D-04 1.68D-06 1.2 + 5.62D-05 2.71D-06 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 10 -24.3126425130 -1.32D-06 2.30D-05 4.07D-08 1.2 + 3.36D-06 3.38D-09 + d= 0,ls=0.0,diis 11 -24.3126424538 5.92D-08 1.01D-05 1.73D-08 1.2 + 4.40D-06 1.48D-08 + d= 0,ls=0.0,diis 12 -24.3126424625 -8.76D-09 1.92D-06 8.16D-10 1.3 + 5.60D-07 5.69D-10 + d= 0,ls=0.0,diis 13 -24.3126424629 -3.89D-10 3.77D-07 2.05D-11 1.3 + 1.15D-07 1.60D-11 + d= 0,ls=0.0,diis 14 -24.3126424629 -1.09D-11 1.03D-08 1.32D-14 1.4 + 8.52D-10 2.96D-15 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 15 -24.3126424629 4.26D-14 1.35D-09 2.08D-16 1.4 + 1.17D-10 2.89D-17 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 16 -24.3126424629 0.00D+00 7.79D-10 1.12D-17 1.4 + 3.63D-11 5.34D-18 + + + Total DFT energy = -24.312642462926 + One electron energy = -31.075156060451 + Coulomb energy = 10.321820737869 + Exchange-Corr. energy = -3.559307140344 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + b1 1.0 0.0 + b2 0.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.019269D+00 Symmetry=a1 + MO Center= -5.5D-30, -2.1D-30, -1.1D-19, r^2= 4.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981300 1 B s 3 0.035202 1 B s + + Vector 2 Occ=1.000000D+00 E=-7.223996D-01 Symmetry=a1 + MO Center= -6.4D-17, -1.5D-16, -7.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.673983 1 B s 4 0.271849 1 B s + 3 0.173459 1 B s + + Vector 3 Occ=1.000000D+00 E=-7.597063D-02 Symmetry=b1 + MO Center= -1.4D-15, -5.3D-17, 6.4D-18, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.081870 1 B px 9 -0.195803 1 B px + 12 -0.178617 1 B px 6 -0.121408 1 B px + + Vector 4 Occ=0.000000D+00 E=-1.272734D-01 Symmetry=b2 + MO Center= 1.5D-31, 1.5D-16, 1.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.467507 1 B py 13 0.398517 1 B py + 7 0.299620 1 B py 16 0.065325 1 B py + + Vector 5 Occ=0.000000D+00 E=-1.345122D-01 Symmetry=b1 + MO Center= -1.3D-16, -7.0D-17, -5.0D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.499427 1 B px 12 0.356973 1 B px + 6 0.320240 1 B px 15 0.038670 1 B px + + Vector 6 Occ=0.000000D+00 E= 2.885012D-02 Symmetry=a1 + MO Center= -1.3D-17, 2.7D-16, -3.3D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.133141 1 B pz 14 -0.315005 1 B pz + 11 -0.152103 1 B pz 8 -0.117937 1 B pz + + Vector 7 Occ=0.000000D+00 E=-5.331176D-03 Symmetry=a1 + MO Center= 1.8D-15, -1.1D-16, 3.3D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.531037 1 B s 4 -0.808232 1 B s + 2 -0.123252 1 B s 32 0.061356 1 B d 2 + 3 -0.054770 1 B s 30 -0.035424 1 B d 0 + + Vector 8 Occ=0.000000D+00 E=-1.272734D-01 Symmetry=a1 + MO Center= -4.1D-31, -1.2D-31, 5.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.467507 1 B pz 14 0.398517 1 B pz + 8 0.299620 1 B pz 17 0.065325 1 B pz + + Vector 9 Occ=0.000000D+00 E= 2.885012D-02 Symmetry=b2 + MO Center= 6.4D-16, 6.2D-16, 5.3D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.133141 1 B py 13 -0.315005 1 B py + 10 -0.152103 1 B py 7 -0.117937 1 B py + + Vector 10 Occ=0.000000D+00 E= 1.203889D-01 Symmetry=a1 + MO Center= -8.0D-17, -2.5D-16, 2.3D-16, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.882638 1 B d 2 30 -0.509591 1 B d 0 + 5 -0.065960 1 B s 2 0.045694 1 B s + 27 -0.040645 1 B d 2 22 0.028542 1 B d 2 + + Vector 11 Occ=0.000000D+00 E= 1.204961D-01 Symmetry=a2 + MO Center= -7.9D-16, 1.2D-16, -1.2D-18, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.020049 1 B d -2 23 -0.044524 1 B d -2 + 18 0.032887 1 B d -2 + + Vector 12 Occ=0.000000D+00 E= 1.204961D-01 Symmetry=b1 + MO Center= 1.3D-17, -4.8D-31, 5.8D-16, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.020049 1 B d 1 26 -0.044524 1 B d 1 + 21 0.032887 1 B d 1 + + Vector 13 Occ=0.000000D+00 E= 1.218806D-01 Symmetry=b2 + MO Center= 8.6D-17, -5.7D-16, -2.6D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.013792 1 B d -1 24 -0.032918 1 B d -1 + 19 0.032462 1 B d -1 + + Vector 14 Occ=0.000000D+00 E= 1.218806D-01 Symmetry=a1 + MO Center= 2.0D-23, -2.5D-16, 2.0D-16, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.877970 1 B d 0 32 0.506896 1 B d 2 + 25 -0.028508 1 B d 0 20 0.028113 1 B d 0 + + Vector 15 Occ=0.000000D+00 E= 2.541219D-01 Symmetry=a1 + MO Center= 6.0D-22, 1.8D-16, -4.5D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.615486 1 B pz 11 -0.923328 1 B pz + 17 -0.696636 1 B pz 8 -0.251722 1 B pz + + Vector 16 Occ=0.000000D+00 E= 2.467028D-01 Symmetry=b1 + MO Center= 7.7D-21, -2.6D-16, -3.4D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.642216 1 B px 9 -0.885415 1 B px + 15 -0.774246 1 B px 6 -0.238628 1 B px + + Vector 17 Occ=0.000000D+00 E= 2.541219D-01 Symmetry=b2 + MO Center= 1.1D-16, -1.4D-22, 6.1D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.615486 1 B py 10 -0.923328 1 B py + 16 -0.696636 1 B py 7 -0.251722 1 B py + + Vector 18 Occ=0.000000D+00 E= 3.618589D-01 Symmetry=a1 + MO Center= -3.5D-16, -6.1D-18, 2.7D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.887849 1 B s 2 -1.554231 1 B s + 5 -1.307766 1 B s 1 -0.508684 1 B s + 3 -0.394969 1 B s 32 0.027629 1 B d 2 + + Vector 19 Occ=0.000000D+00 E= 5.161045D-01 Symmetry=a1 + MO Center= 3.8D-25, -1.5D-17, -2.3D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.047250 1 B d 0 27 0.604630 1 B d 2 + 30 -0.572792 1 B d 0 32 -0.330702 1 B d 2 + + Vector 20 Occ=0.000000D+00 E= 5.177803D-01 Symmetry=b1 + MO Center= 1.8D-21, -5.4D-31, -1.5D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.207355 1 B d 1 31 -0.651310 1 B d 1 + + Vector 21 Occ=0.000000D+00 E= 5.161045D-01 Symmetry=b2 + MO Center= -3.2D-16, 1.2D-17, 1.8D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.209260 1 B d -1 29 -0.661404 1 B d -1 + + Vector 22 Occ=0.000000D+00 E= 5.596757D-01 Symmetry=b1 + MO Center= 1.8D-23, -3.2D-15, 2.6D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.828438 1 B f 3 44 -0.641706 1 B f 1 + 39 -0.078031 1 B f 3 37 0.060442 1 B f 1 + + Vector 23 Occ=0.000000D+00 E= 5.587249D-01 Symmetry=b2 + MO Center= -6.5D-17, 2.0D-23, -3.1D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.014700 1 B f -3 42 -0.261994 1 B f -1 + 33 -0.095662 1 B f -3 + + Vector 24 Occ=0.000000D+00 E= 5.184617D-01 Symmetry=a1 + MO Center= 1.8D-16, 4.8D-18, -1.4D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.044838 1 B d 2 25 -0.603237 1 B d 0 + 32 -0.561083 1 B d 2 30 0.323941 1 B d 0 + 4 0.033491 1 B s 2 -0.025130 1 B s + + Vector 25 Occ=0.000000D+00 E= 5.177803D-01 Symmetry=a2 + MO Center= 1.7D-16, 3.3D-15, -7.3D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.207355 1 B d -2 28 -0.651310 1 B d -2 + + Vector 26 Occ=0.000000D+00 E= 5.587249D-01 Symmetry=a1 + MO Center= 8.1D-22, 7.5D-17, 1.6D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.828499 1 B f 2 43 -0.641752 1 B f 0 + 38 -0.078108 1 B f 2 36 0.060502 1 B f 0 + + Vector 27 Occ=0.000000D+00 E= 5.558956D-01 Symmetry=a2 + MO Center= 2.3D-16, 1.8D-29, 7.3D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.048171 1 B f -2 34 -0.099084 1 B f -2 + + Vector 28 Occ=0.000000D+00 E= 5.558956D-01 Symmetry=b1 + MO Center= -1.8D-23, -2.0D-30, -9.1D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.828652 1 B f 1 46 0.641871 1 B f 3 + 37 -0.078333 1 B f 1 39 -0.060676 1 B f 3 + + Vector 29 Occ=0.000000D+00 E= 5.512565D-01 Symmetry=b2 + MO Center= 8.4D-26, -9.8D-27, -1.7D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.015082 1 B f -1 40 0.262093 1 B f -3 + 35 -0.096370 1 B f -1 + + Vector 30 Occ=0.000000D+00 E= 5.512565D-01 Symmetry=a1 + MO Center= 3.4D-29, 8.5D-18, 1.6D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.828811 1 B f 0 45 0.641994 1 B f 2 + 36 -0.078686 1 B f 0 38 -0.060950 1 B f 2 + + Vector 31 Occ=0.000000D+00 E= 1.318380D+00 Symmetry=a1 + MO Center= 4.4D-27, 3.1D-18, -4.2D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.608084 1 B pz 8 -1.296795 1 B pz + 14 -0.892862 1 B pz 17 0.262889 1 B pz + + Vector 32 Occ=0.000000D+00 E= 1.316343D+00 Symmetry=b1 + MO Center= -1.1D-22, 2.2D-17, 4.1D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.615056 1 B px 6 -1.294018 1 B px + 12 -0.899246 1 B px 15 0.266933 1 B px + + Vector 33 Occ=0.000000D+00 E= 1.318380D+00 Symmetry=b2 + MO Center= -3.0D-17, -1.2D-24, 2.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.608084 1 B py 7 -1.296795 1 B py + 13 -0.892862 1 B py 16 0.262889 1 B py + + Vector 34 Occ=0.000000D+00 E= 1.892681D+00 Symmetry=a1 + MO Center= -1.3D-23, 2.6D-17, -8.7D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.073978 1 B d 0 25 -0.737987 1 B d 0 + 22 0.620062 1 B d 2 27 -0.426077 1 B d 2 + 30 0.251316 1 B d 0 32 0.145098 1 B d 2 + + Vector 35 Occ=0.000000D+00 E= 1.892788D+00 Symmetry=b1 + MO Center= -3.2D-21, -2.8D-30, -7.3D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.240130 1 B d 1 26 -0.854325 1 B d 1 + 31 0.291099 1 B d 1 + + Vector 36 Occ=0.000000D+00 E= 1.892681D+00 Symmetry=b2 + MO Center= 1.3D-20, -1.1D-18, -2.4D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.240123 1 B d -1 24 -0.852154 1 B d -1 + 29 0.290195 1 B d -1 + + Vector 37 Occ=0.000000D+00 E= 1.892829D+00 Symmetry=a1 + MO Center= -4.3D-17, -5.5D-18, -1.0D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.073983 1 B d 2 27 -0.740495 1 B d 2 + 20 -0.620065 1 B d 0 25 0.427525 1 B d 0 + 32 0.252357 1 B d 2 30 -0.145699 1 B d 0 + + Vector 38 Occ=0.000000D+00 E= 1.892788D+00 Symmetry=a2 + MO Center= -3.4D-17, 7.9D-17, -4.7D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.240130 1 B d -2 23 -0.854325 1 B d -2 + 28 0.291099 1 B d -2 + + Vector 39 Occ=0.000000D+00 E= 2.002604D+00 Symmetry=b2 + MO Center= 8.2D-32, -3.2D-26, 2.3D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.131352 1 B f -3 40 -0.509272 1 B f -3 + 35 -0.292114 1 B f -1 42 0.131493 1 B f -1 + + Vector 40 Occ=0.000000D+00 E= 2.003009D+00 Symmetry=b1 + MO Center= -6.4D-25, 9.2D-32, 7.9D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.923750 1 B f 3 37 -0.715534 1 B f 1 + 46 -0.415882 1 B f 3 44 0.322141 1 B f 1 + + Vector 41 Occ=0.000000D+00 E= 2.001392D+00 Symmetry=a2 + MO Center= -1.4D-20, 7.6D-28, 4.7D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.168435 1 B f -2 41 -0.525733 1 B f -2 + + Vector 42 Occ=0.000000D+00 E= 2.002604D+00 Symmetry=a1 + MO Center= 1.5D-32, 2.2D-18, 1.2D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.923745 1 B f 2 36 -0.715530 1 B f 0 + 45 -0.415819 1 B f 2 43 0.322092 1 B f 0 + + Vector 43 Occ=0.000000D+00 E= 1.999377D+00 Symmetry=b2 + MO Center= 1.2D-32, -3.7D-26, 2.0D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.131296 1 B f -1 42 -0.508650 1 B f -1 + 33 0.292099 1 B f -3 40 -0.131333 1 B f -3 + + Vector 44 Occ=0.000000D+00 E= 2.001392D+00 Symmetry=b1 + MO Center= -5.4D-25, -7.5D-28, 1.8D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.923729 1 B f 1 39 0.715518 1 B f 3 + 44 -0.415628 1 B f 1 46 -0.321944 1 B f 3 + + Vector 45 Occ=0.000000D+00 E= 1.999377D+00 Symmetry=a1 + MO Center= 2.1D-33, 1.9D-17, 1.0D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.923699 1 B f 0 38 0.715494 1 B f 2 + 43 -0.415311 1 B f 0 45 -0.321699 1 B f 2 + + Vector 46 Occ=0.000000D+00 E= 2.936350D+00 Symmetry=a1 + MO Center= 5.9D-17, 8.8D-23, 2.8D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.632409 1 B s 3 -2.556983 1 B s + 1 2.495566 1 B s 4 -2.352876 1 B s + 5 0.761849 1 B s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.017269D+00 Symmetry=a1 + MO Center= -1.8D-30, -2.2D-29, 5.7D-20, r^2= 4.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981482 1 B s 3 0.034864 1 B s + + Vector 2 Occ=1.000000D+00 E=-7.152214D-01 Symmetry=a1 + MO Center= -1.9D-16, 4.1D-16, 3.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.668266 1 B s 4 0.279681 1 B s + 3 0.170414 1 B s + + Vector 3 Occ=0.000000D+00 E=-1.259176D-01 Symmetry=b2 + MO Center= 8.1D-32, -4.1D-16, -5.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.468035 1 B py 13 0.403420 1 B py + 7 0.299070 1 B py 16 0.055453 1 B py + + Vector 4 Occ=0.000000D+00 E=-1.175636D-01 Symmetry=b1 + MO Center= 9.2D-16, -5.9D-17, 8.6D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.474215 1 B px 12 0.399335 1 B px + 6 0.301176 1 B px 15 0.046039 1 B px + + Vector 5 Occ=0.000000D+00 E= 3.649935D-02 Symmetry=a1 + MO Center= -1.8D-30, -7.8D-32, -5.1D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.133622 1 B pz 14 -0.312050 1 B pz + 11 -0.148200 1 B pz 8 -0.115953 1 B pz + + Vector 6 Occ=0.000000D+00 E= 1.950516D-02 Symmetry=a1 + MO Center= -6.5D-17, 2.2D-15, 5.6D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.499177 1 B s 4 -0.744799 1 B s + 2 -0.161750 1 B s 32 -0.084504 1 B d 2 + 3 -0.062216 1 B s 30 0.048788 1 B d 0 + + Vector 7 Occ=0.000000D+00 E= 3.649935D-02 Symmetry=b2 + MO Center= 1.6D-32, -2.2D-15, -8.7D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.133622 1 B py 13 -0.312050 1 B py + 10 -0.148200 1 B py 7 -0.115953 1 B py + + Vector 8 Occ=0.000000D+00 E= 5.185552D-02 Symmetry=b1 + MO Center= -3.7D-15, 1.7D-15, -1.0D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.132088 1 B px 12 -0.302874 1 B px + 9 -0.145080 1 B px 6 -0.114072 1 B px + + Vector 9 Occ=0.000000D+00 E=-1.259176D-01 Symmetry=a1 + MO Center= -1.4D-30, 1.1D-30, -4.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.468035 1 B pz 14 0.403420 1 B pz + 8 0.299070 1 B pz 17 0.055453 1 B pz + + Vector 10 Occ=0.000000D+00 E= 1.393683D-01 Symmetry=a1 + MO Center= 3.3D-15, -3.7D-22, 6.3D-18, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.867122 1 B d 2 30 -0.500633 1 B d 0 + 5 0.134052 1 B s 4 -0.060843 1 B s + 22 0.027112 1 B d 2 + + Vector 11 Occ=0.000000D+00 E= 1.348040D-01 Symmetry=a2 + MO Center= -6.7D-30, -1.6D-15, 7.5D-18, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.007554 1 B d -2 18 0.031631 1 B d -2 + + Vector 12 Occ=0.000000D+00 E= 1.348040D-01 Symmetry=b1 + MO Center= -7.9D-32, 1.9D-32, 1.4D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007554 1 B d 1 21 0.031631 1 B d 1 + + Vector 13 Occ=0.000000D+00 E= 1.240982D-01 Symmetry=b2 + MO Center= -1.7D-16, -2.5D-16, 2.4D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.011753 1 B d -1 19 0.032148 1 B d -1 + 24 -0.029123 1 B d -1 + + Vector 14 Occ=0.000000D+00 E= 1.240982D-01 Symmetry=a1 + MO Center= -1.1D-23, 1.8D-21, -4.8D-17, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.876204 1 B d 0 32 0.505876 1 B d 2 + 20 0.027841 1 B d 0 25 -0.025222 1 B d 0 + + Vector 15 Occ=0.000000D+00 E= 2.562346D-01 Symmetry=b2 + MO Center= -1.3D-16, -1.3D-21, -9.9D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.614537 1 B py 10 -0.923969 1 B py + 16 -0.696808 1 B py 7 -0.252492 1 B py + + Vector 16 Occ=0.000000D+00 E= 2.672886D-01 Symmetry=b1 + MO Center= -6.9D-22, 4.8D-19, 8.6D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.615422 1 B px 9 -0.918080 1 B px + 15 -0.699654 1 B px 6 -0.253392 1 B px + + Vector 17 Occ=0.000000D+00 E= 2.562346D-01 Symmetry=a1 + MO Center= 5.1D-21, 6.5D-16, 6.0D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.614537 1 B pz 11 -0.923969 1 B pz + 17 -0.696808 1 B pz 8 -0.252492 1 B pz + + Vector 18 Occ=0.000000D+00 E= 3.677760D-01 Symmetry=a1 + MO Center= -3.0D-17, 9.0D-24, -7.1D-16, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.901443 1 B s 2 -1.553674 1 B s + 5 -1.337497 1 B s 1 -0.508643 1 B s + 3 -0.395008 1 B s 27 -0.030882 1 B d 2 + + Vector 19 Occ=0.000000D+00 E= 5.605926D-01 Symmetry=b2 + MO Center= 6.4D-16, -2.9D-23, 1.1D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.014391 1 B f -3 42 -0.261915 1 B f -1 + 33 -0.095066 1 B f -3 + + Vector 20 Occ=0.000000D+00 E= 5.617712D-01 Symmetry=b1 + MO Center= 1.3D-23, 5.5D-16, -1.6D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.828135 1 B f 3 44 -0.641471 1 B f 1 + 39 -0.077487 1 B f 3 37 0.060021 1 B f 1 + 12 -0.028258 1 B px + + Vector 21 Occ=0.000000D+00 E= 5.255075D-01 Symmetry=a1 + MO Center= -2.2D-16, -6.6D-23, 1.3D-17, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.046452 1 B d 2 25 -0.604169 1 B d 0 + 32 -0.582346 1 B d 2 30 0.336218 1 B d 0 + 4 0.087588 1 B s 5 -0.050240 1 B s + 2 -0.038768 1 B s + + Vector 22 Occ=0.000000D+00 E= 5.231637D-01 Symmetry=a2 + MO Center= -5.6D-16, -6.2D-16, 7.3D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.209055 1 B d -2 28 -0.670454 1 B d -2 + + Vector 23 Occ=0.000000D+00 E= 5.605926D-01 Symmetry=a1 + MO Center= 2.5D-18, 2.4D-17, -9.5D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.828247 1 B f 2 43 -0.641557 1 B f 0 + 38 -0.077621 1 B f 2 36 0.060125 1 B f 0 + + Vector 24 Occ=0.000000D+00 E= 5.571062D-01 Symmetry=a2 + MO Center= 1.7D-16, -2.2D-29, -7.4D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.047983 1 B f -2 34 -0.098666 1 B f -2 + + Vector 25 Occ=0.000000D+00 E= 5.571062D-01 Symmetry=b1 + MO Center= 1.5D-23, -9.5D-31, 2.7D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.828504 1 B f 1 46 0.641756 1 B f 3 + 37 -0.078002 1 B f 1 39 -0.060420 1 B f 3 + + Vector 26 Occ=0.000000D+00 E= 5.514254D-01 Symmetry=b2 + MO Center= -2.2D-27, -2.0D-24, 1.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.015027 1 B f -1 40 0.262079 1 B f -3 + 35 -0.096248 1 B f -1 + + Vector 27 Occ=0.000000D+00 E= 5.514254D-01 Symmetry=a1 + MO Center= -6.0D-27, 1.2D-16, -1.2D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.828766 1 B f 0 45 0.641960 1 B f 2 + 36 -0.078586 1 B f 0 38 -0.060873 1 B f 2 + + Vector 28 Occ=0.000000D+00 E= 5.166716D-01 Symmetry=b2 + MO Center= -5.8D-19, -1.5D-18, -1.3D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.209430 1 B d -1 29 -0.664444 1 B d -1 + + Vector 29 Occ=0.000000D+00 E= 5.231637D-01 Symmetry=b1 + MO Center= -2.4D-18, 1.2D-30, 5.9D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.209055 1 B d 1 31 -0.670454 1 B d 1 + + Vector 30 Occ=0.000000D+00 E= 5.166716D-01 Symmetry=a1 + MO Center= -1.3D-25, 4.5D-23, -2.7D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.047397 1 B d 0 27 0.604715 1 B d 2 + 30 -0.575426 1 B d 0 32 -0.332222 1 B d 2 + + Vector 31 Occ=0.000000D+00 E= 1.326170D+00 Symmetry=b1 + MO Center= -5.9D-23, -1.9D-19, -2.1D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.609739 1 B px 6 -1.296451 1 B px + 12 -0.896556 1 B px 15 0.263526 1 B px + + Vector 32 Occ=0.000000D+00 E= 1.319620D+00 Symmetry=b2 + MO Center= -6.6D-18, 7.8D-25, -6.5D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.607915 1 B py 7 -1.296950 1 B py + 13 -0.893340 1 B py 16 0.262696 1 B py + + Vector 33 Occ=0.000000D+00 E= 1.319620D+00 Symmetry=a1 + MO Center= -8.0D-27, 1.3D-18, 2.5D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.607915 1 B pz 8 -1.296950 1 B pz + 14 -0.893340 1 B pz 17 0.262696 1 B pz + + Vector 34 Occ=0.000000D+00 E= 1.900201D+00 Symmetry=a1 + MO Center= 9.8D-18, -2.0D-25, 6.7D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.073998 1 B d 2 27 -0.738781 1 B d 2 + 20 -0.620073 1 B d 0 25 0.426535 1 B d 0 + 32 0.252380 1 B d 2 30 -0.145712 1 B d 0 + + Vector 35 Occ=0.000000D+00 E= 1.898524D+00 Symmetry=a2 + MO Center= 5.7D-17, 3.7D-18, 7.2D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.240147 1 B d -2 23 -0.852812 1 B d -2 + 28 0.291154 1 B d -2 + + Vector 36 Occ=0.000000D+00 E= 1.893547D+00 Symmetry=b2 + MO Center= -4.7D-21, -5.6D-16, 4.5D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.240129 1 B d -1 24 -0.852051 1 B d -1 + 29 0.290367 1 B d -1 + + Vector 37 Occ=0.000000D+00 E= 1.898524D+00 Symmetry=b1 + MO Center= -3.0D-20, -4.7D-31, 9.8D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.240147 1 B d 1 26 -0.852812 1 B d 1 + 31 0.291154 1 B d 1 + + Vector 38 Occ=0.000000D+00 E= 1.893547D+00 Symmetry=a1 + MO Center= 9.9D-27, 1.8D-24, 7.4D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.073984 1 B d 0 25 -0.737898 1 B d 0 + 22 0.620065 1 B d 2 27 -0.426026 1 B d 2 + 30 0.251465 1 B d 0 32 0.145184 1 B d 2 + + Vector 39 Occ=0.000000D+00 E= 2.005720D+00 Symmetry=b2 + MO Center= -9.0D-33, -9.7D-27, -3.1D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.131398 1 B f -3 40 -0.509790 1 B f -3 + 35 -0.292126 1 B f -1 42 0.131627 1 B f -1 + + Vector 40 Occ=0.000000D+00 E= 2.006486D+00 Symmetry=b1 + MO Center= 7.8D-26, -2.7D-32, -3.2D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.923791 1 B f 3 37 -0.715565 1 B f 1 + 46 -0.416348 1 B f 3 44 0.322501 1 B f 1 + + Vector 41 Occ=0.000000D+00 E= 2.005720D+00 Symmetry=a1 + MO Center= 8.1D-33, 2.1D-18, -8.1D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.923783 1 B f 2 36 -0.715559 1 B f 0 + 45 -0.416242 1 B f 2 43 0.322419 1 B f 0 + + Vector 42 Occ=0.000000D+00 E= 2.003426D+00 Symmetry=a2 + MO Center= 5.8D-19, 1.7D-29, -7.8D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.168471 1 B f -2 41 -0.526108 1 B f -2 + + Vector 43 Occ=0.000000D+00 E= 2.003426D+00 Symmetry=b1 + MO Center= -2.0D-24, -1.7D-29, -6.3D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.923757 1 B f 1 39 0.715539 1 B f 3 + 44 -0.415925 1 B f 1 46 -0.322174 1 B f 3 + + Vector 44 Occ=0.000000D+00 E= 1.999622D+00 Symmetry=b2 + MO Center= 2.7D-33, 2.4D-27, -5.8D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.131306 1 B f -1 42 -0.508760 1 B f -1 + 33 0.292102 1 B f -3 40 -0.131361 1 B f -3 + + Vector 45 Occ=0.000000D+00 E= 1.999622D+00 Symmetry=a1 + MO Center= 6.9D-34, 1.5D-17, -8.0D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.923708 1 B f 0 38 0.715501 1 B f 2 + 43 -0.415401 1 B f 0 45 -0.321768 1 B f 2 + + Vector 46 Occ=0.000000D+00 E= 2.939784D+00 Symmetry=a1 + MO Center= 2.4D-18, -4.1D-26, -1.7D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.632330 1 B s 3 -2.557023 1 B s + 1 2.495566 1 B s 4 -2.354013 1 B s + 5 0.763030 1 B s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 8 3 4 5 6 9 7 10 + overlap 1.000 1.000 0.997 1.000 0.999 1.000 0.988 1.000 1.000 0.988 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 17 16 15 18 30 29 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 1.000 0.999 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 28 20 19 21 22 23 24 25 26 27 + overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 33 31 32 38 37 36 34 35 39 40 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 41 42 43 44 45 46 + beta 42 41 44 43 45 46 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7501 (Exact = 0.7500) + + + Parallel integral file used 3 records with 0 large values + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + B aug-cc-pvtz 14 46 5s4p3d2f + + + Symmetry analysis of basis + -------------------------- + + a1 19 + a2 5 + b1 11 + b2 11 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 5 + Alpha electrons : 3 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-09 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + 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. + + Maximum Overlap Method + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 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 : + + + + + Swapping alpha orbitals 8 3 + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 b2 5 b1 + 6 a1 7 a1 8 a1 9 b2 10 a1 + 11 a2 12 b1 13 b2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b2 4 b1 5 a1 + 6 a1 7 b2 8 b1 9 a1 10 a1 + 11 a2 12 b1 13 b2 + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 + + Integral file = ./dft_boron_imom.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 252999 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 7.297D+04 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.82 25819204 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -24.3645959238 -2.44D+01 3.14D-02 5.14D-02 1.7 + 2.26D-03 1.12D-02 + d= 0,ls=0.0,diis 2 -24.5106980748 -1.46D-01 5.46D-03 1.31D-02 1.7 + 1.49D-03 5.43D-03 + d= 0,ls=0.0,diis 3 -24.5290957009 -1.84D-02 2.89D-03 1.93D-03 1.7 + 9.02D-04 7.40D-04 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -24.5321413046 -3.05D-03 2.16D-04 5.30D-05 1.8 + 1.14D-04 1.19D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -24.5321707359 -2.94D-05 4.08D-05 7.49D-07 1.8 + 1.41D-05 2.78D-07 + d= 0,ls=0.0,diis 6 -24.5321714785 -7.43D-07 8.23D-06 3.33D-08 1.8 + 6.43D-06 2.07D-08 + d= 0,ls=0.0,diis 7 -24.5321715262 -4.78D-08 2.17D-06 1.06D-09 1.9 + 2.80D-06 3.74D-09 + d= 0,ls=0.0,diis 8 -24.5321715309 -4.68D-09 7.35D-07 2.01D-10 1.9 + 3.56D-07 3.28D-11 + d= 0,ls=0.0,diis 9 -24.5321715313 -4.21D-10 1.51D-07 1.04D-11 1.9 + 1.22D-07 5.72D-12 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 10 -24.5321715313 -1.59D-11 2.14D-08 1.34D-13 2.0 + 1.39D-08 2.97D-14 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 11 -24.5321715313 -2.49D-13 2.06D-09 1.64D-15 2.0 + 7.11D-10 9.45D-16 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 12 -24.5321715313 7.11D-15 2.34D-10 2.93D-17 2.1 + 1.59D-10 1.05D-17 + + + Total DFT energy = -24.532171531338 + One electron energy = -32.365460681211 + Coulomb energy = 11.602152590136 + Exchange-Corr. energy = -3.768863440263 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + b1 1.0 0.0 + b2 0.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.701723D+00 Symmetry=a1 + MO Center= 1.6D-28, -7.7D-30, 1.9D-18, r^2= 4.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979333 1 B s 3 0.038646 1 B s + + Vector 2 Occ=1.000000D+00 E=-5.454003D-01 Symmetry=a1 + MO Center= 1.7D-15, 2.0D-16, -2.5D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.589308 1 B s 4 0.386869 1 B s + 3 0.124327 1 B s 27 0.031719 1 B d 2 + + Vector 3 Occ=1.000000D+00 E=-3.184855D-01 Symmetry=b1 + MO Center= -1.7D-15, -5.6D-17, 1.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.513726 1 B px 6 0.338623 1 B px + 12 0.335611 1 B px + + Vector 4 Occ=0.000000D+00 E= 2.484371D-02 Symmetry=b2 + MO Center= 5.3D-18, -1.3D-16, -6.3D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.716141 1 B py 10 0.234280 1 B py + 13 0.198773 1 B py 7 0.138296 1 B py + + Vector 5 Occ=0.000000D+00 E= 5.910930D-02 Symmetry=b1 + MO Center= -3.9D-14, 3.8D-17, 7.7D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.182621 1 B px 12 -0.401264 1 B px + 6 -0.082582 1 B px 9 -0.041432 1 B px + + Vector 6 Occ=0.000000D+00 E= 8.848983D-02 Symmetry=a1 + MO Center= -1.0D-16, 9.4D-15, -4.1D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.990779 1 B pz 14 -0.835557 1 B pz + 8 -0.203816 1 B pz 11 -0.199707 1 B pz + + Vector 7 Occ=0.000000D+00 E= 6.568752D-02 Symmetry=a1 + MO Center= 3.9D-14, 5.3D-16, -3.4D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.638221 1 B s 4 -1.068182 1 B s + 1 0.061030 1 B s 3 -0.031505 1 B s + 2 -0.027670 1 B s 32 -0.027283 1 B d 2 + + Vector 8 Occ=0.000000D+00 E= 2.484371D-02 Symmetry=a1 + MO Center= -2.8D-18, 3.5D-17, 1.1D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.716141 1 B pz 11 0.234280 1 B pz + 14 0.198773 1 B pz 8 0.138296 1 B pz + + Vector 9 Occ=0.000000D+00 E= 8.848983D-02 Symmetry=b2 + MO Center= -8.4D-17, -5.7D-16, -8.7D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.990779 1 B py 13 -0.835557 1 B py + 7 -0.203816 1 B py 10 -0.199707 1 B py + + Vector 10 Occ=0.000000D+00 E= 1.897725D-01 Symmetry=a1 + MO Center= -5.9D-16, 8.5D-17, -1.4D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.909151 1 B d 2 30 -0.524899 1 B d 0 + 27 -0.090981 1 B d 2 4 -0.055287 1 B s + 5 0.053980 1 B s 25 0.052528 1 B d 0 + 22 0.034316 1 B d 2 + + Vector 11 Occ=0.000000D+00 E= 1.890542D-01 Symmetry=a2 + MO Center= 4.3D-17, 1.8D-17, 1.8D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.052846 1 B d -2 23 -0.109196 1 B d -2 + 18 0.039237 1 B d -2 + + Vector 12 Occ=0.000000D+00 E= 1.890542D-01 Symmetry=b1 + MO Center= 9.5D-17, 2.5D-31, 5.5D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.052846 1 B d 1 26 -0.109196 1 B d 1 + 21 0.039237 1 B d 1 + + Vector 13 Occ=0.000000D+00 E= 1.881626D-01 Symmetry=b2 + MO Center= 6.8D-17, -1.4D-14, 1.5D-15, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.061963 1 B d -1 24 -0.127070 1 B d -1 + 19 0.036118 1 B d -1 + + Vector 14 Occ=0.000000D+00 E= 1.881626D-01 Symmetry=a1 + MO Center= 5.0D-19, -8.9D-18, 7.3D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.919687 1 B d 0 32 0.530982 1 B d 2 + 25 -0.110046 1 B d 0 27 -0.063535 1 B d 2 + 20 0.031279 1 B d 0 + + Vector 15 Occ=0.000000D+00 E= 3.910323D-01 Symmetry=a1 + MO Center= 3.5D-20, 4.1D-15, -1.5D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.498724 1 B pz 11 -1.084730 1 B pz + 17 -0.540310 1 B pz 8 -0.249476 1 B pz + + Vector 16 Occ=0.000000D+00 E= 3.451688D-01 Symmetry=b1 + MO Center= -2.0D-20, -2.0D-16, -6.5D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.629685 1 B px 9 -0.927630 1 B px + 15 -0.619253 1 B px 6 -0.215062 1 B px + + Vector 17 Occ=0.000000D+00 E= 3.910323D-01 Symmetry=b2 + MO Center= -2.2D-16, -8.6D-20, 6.5D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.498724 1 B py 10 -1.084730 1 B py + 16 -0.540310 1 B py 7 -0.249476 1 B py + + Vector 18 Occ=0.000000D+00 E= 5.060987D-01 Symmetry=a1 + MO Center= -4.6D-16, 1.4D-17, -7.8D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.834762 1 B s 2 -1.679498 1 B s + 5 -1.187030 1 B s 1 -0.558989 1 B s + 3 -0.352178 1 B s 27 -0.051220 1 B d 2 + 25 0.029572 1 B d 0 32 0.028475 1 B d 2 + + Vector 19 Occ=0.000000D+00 E= 6.672747D-01 Symmetry=a1 + MO Center= -7.4D-23, -6.3D-17, -5.7D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.062513 1 B d 0 27 0.613442 1 B d 2 + 30 -0.511045 1 B d 0 32 -0.295052 1 B d 2 + 20 -0.036890 1 B d 0 + + Vector 20 Occ=0.000000D+00 E= 6.553946D-01 Symmetry=b1 + MO Center= 8.0D-18, 1.4D-31, 9.1D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.219192 1 B d 1 31 -0.604495 1 B d 1 + 21 -0.028703 1 B d 1 + + Vector 21 Occ=0.000000D+00 E= 6.672747D-01 Symmetry=b2 + MO Center= -6.3D-15, -5.5D-16, -7.9D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.226884 1 B d -1 29 -0.590104 1 B d -1 + 19 -0.042597 1 B d -1 + + Vector 22 Occ=0.000000D+00 E= 6.774862D-01 Symmetry=b1 + MO Center= -2.4D-20, -2.1D-15, -2.1D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.834800 1 B f 3 44 -0.646633 1 B f 1 + 39 -0.092526 1 B f 3 37 0.071670 1 B f 1 + 12 -0.028914 1 B px + + Vector 23 Occ=0.000000D+00 E= 6.762716D-01 Symmetry=b2 + MO Center= -6.6D-15, 6.5D-26, -1.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.022569 1 B f -3 42 -0.264026 1 B f -1 + 33 -0.113655 1 B f -3 35 0.029346 1 B f -1 + 13 0.027479 1 B py + + Vector 24 Occ=0.000000D+00 E= 6.528486D-01 Symmetry=a1 + MO Center= 1.4D-16, -6.0D-18, 1.6D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.051889 1 B d 2 25 -0.607308 1 B d 0 + 32 -0.526050 1 B d 2 30 0.303715 1 B d 0 + 4 0.123298 1 B s 2 -0.111205 1 B s + 5 -0.056958 1 B s 1 -0.030672 1 B s + + Vector 25 Occ=0.000000D+00 E= 6.553946D-01 Symmetry=a2 + MO Center= 6.6D-15, 2.3D-15, 6.8D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.219192 1 B d -2 28 -0.604495 1 B d -2 + 18 -0.028703 1 B d -2 + + Vector 26 Occ=0.000000D+00 E= 6.762716D-01 Symmetry=a1 + MO Center= -2.0D-22, 1.7D-17, -2.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.834924 1 B f 2 43 -0.646730 1 B f 0 + 38 -0.092799 1 B f 2 36 0.071882 1 B f 0 + 14 0.027479 1 B pz + + Vector 27 Occ=0.000000D+00 E= 6.725525D-01 Symmetry=a2 + MO Center= 6.2D-15, -4.8D-19, -7.4D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.056728 1 B f -2 34 -0.118407 1 B f -2 + + Vector 28 Occ=0.000000D+00 E= 6.725525D-01 Symmetry=b1 + MO Center= -5.0D-19, -3.6D-19, -8.0D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.835417 1 B f 1 46 0.647111 1 B f 3 + 37 -0.093609 1 B f 1 39 -0.072509 1 B f 3 + + Vector 29 Occ=0.000000D+00 E= 6.663422D-01 Symmetry=b2 + MO Center= 3.5D-26, -1.8D-24, 8.0D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.023794 1 B f -1 40 0.264342 1 B f -3 + 35 -0.116074 1 B f -1 33 -0.029970 1 B f -3 + + Vector 30 Occ=0.000000D+00 E= 6.663422D-01 Symmetry=a1 + MO Center= -2.5D-32, 4.5D-16, 5.8D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.835924 1 B f 0 45 0.647504 1 B f 2 + 36 -0.094774 1 B f 0 38 -0.073412 1 B f 2 + + Vector 31 Occ=0.000000D+00 E= 1.550615D+00 Symmetry=a1 + MO Center= 1.5D-25, -4.3D-19, 3.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.551854 1 B pz 8 -1.313673 1 B pz + 14 -0.825082 1 B pz 17 0.237142 1 B pz + + Vector 32 Occ=0.000000D+00 E= 1.523051D+00 Symmetry=b1 + MO Center= -3.6D-21, 2.5D-18, -3.0D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.597984 1 B px 6 -1.296484 1 B px + 12 -0.857301 1 B px 15 0.245919 1 B px + + Vector 33 Occ=0.000000D+00 E= 1.550615D+00 Symmetry=b2 + MO Center= -2.1D-17, 1.9D-19, -1.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.551854 1 B py 7 -1.313673 1 B py + 13 -0.825082 1 B py 16 0.237142 1 B py + + Vector 34 Occ=0.000000D+00 E= 2.122979D+00 Symmetry=a1 + MO Center= 7.1D-25, -5.3D-17, 6.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.073291 1 B d 0 25 -0.707902 1 B d 0 + 22 0.619665 1 B d 2 27 -0.408707 1 B d 2 + 30 0.234714 1 B d 0 32 0.135512 1 B d 2 + + Vector 35 Occ=0.000000D+00 E= 2.118214D+00 Symmetry=b1 + MO Center= -7.1D-20, 4.8D-19, 8.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.239635 1 B d 1 26 -0.831389 1 B d 1 + 31 0.274854 1 B d 1 + + Vector 36 Occ=0.000000D+00 E= 2.122979D+00 Symmetry=b2 + MO Center= -3.7D-17, -5.2D-18, 5.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.239330 1 B d -1 24 -0.817415 1 B d -1 + 29 0.271024 1 B d -1 + + Vector 37 Occ=0.000000D+00 E= 2.116922D+00 Symmetry=a1 + MO Center= 6.9D-18, 1.9D-19, 3.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.073468 1 B d 2 27 -0.723725 1 B d 2 + 20 -0.619767 1 B d 0 25 0.417843 1 B d 0 + 32 0.239090 1 B d 2 30 -0.138039 1 B d 0 + 2 -0.028789 1 B s + + Vector 38 Occ=0.000000D+00 E= 2.118214D+00 Symmetry=a2 + MO Center= 2.6D-16, 7.1D-18, 2.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.239635 1 B d -2 23 -0.831389 1 B d -2 + 28 0.274854 1 B d -2 + + Vector 39 Occ=0.000000D+00 E= 2.217452D+00 Symmetry=b2 + MO Center= -9.8D-32, 4.5D-24, -5.0D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.129659 1 B f -3 40 -0.493012 1 B f -3 + 35 -0.291677 1 B f -1 42 0.127295 1 B f -1 + + Vector 40 Occ=0.000000D+00 E= 2.219332D+00 Symmetry=b1 + MO Center= 1.6D-23, 6.6D-32, -2.6D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.922381 1 B f 3 37 -0.714473 1 B f 1 + 46 -0.402782 1 B f 3 44 0.311993 1 B f 1 + + Vector 41 Occ=0.000000D+00 E= 2.211760D+00 Symmetry=a2 + MO Center= -1.3D-17, -1.0D-25, -3.7D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.166635 1 B f -2 41 -0.508314 1 B f -2 + + Vector 42 Occ=0.000000D+00 E= 2.217452D+00 Symmetry=a1 + MO Center= 2.7D-32, 3.5D-17, -4.8D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.922362 1 B f 2 36 -0.714459 1 B f 0 + 45 -0.402543 1 B f 2 43 0.311808 1 B f 0 + + Vector 43 Occ=0.000000D+00 E= 2.202113D+00 Symmetry=b2 + MO Center= 8.0D-34, -7.6D-24, -8.7D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.129444 1 B f -1 42 -0.490880 1 B f -1 + 33 0.291621 1 B f -3 40 -0.126745 1 B f -3 + + Vector 44 Occ=0.000000D+00 E= 2.211760D+00 Symmetry=b1 + MO Center= 3.2D-23, 1.0D-25, -3.5D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.922306 1 B f 1 39 0.714415 1 B f 3 + 44 -0.401858 1 B f 1 46 -0.311278 1 B f 3 + + Vector 45 Occ=0.000000D+00 E= 2.202113D+00 Symmetry=a1 + MO Center= -3.6D-32, 2.3D-16, -7.7D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.922187 1 B f 0 38 0.714323 1 B f 2 + 43 -0.400802 1 B f 0 45 -0.310460 1 B f 2 + + Vector 46 Occ=0.000000D+00 E= 3.173761D+00 Symmetry=a1 + MO Center= 1.5D-17, 9.4D-21, -3.0D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.591677 1 B s 3 -2.566343 1 B s + 1 2.484755 1 B s 4 -2.293309 1 B s + 5 0.735227 1 B s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.686734D+00 Symmetry=a1 + MO Center= -7.9D-30, 6.0D-29, 2.3D-18, r^2= 4.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981117 1 B s 3 0.035536 1 B s + + Vector 2 Occ=1.000000D+00 E=-4.465401D-01 Symmetry=a1 + MO Center= -1.1D-17, -1.7D-16, 2.0D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.551304 1 B s 4 0.422056 1 B s + 3 0.114160 1 B s 27 -0.026984 1 B d 2 + + Vector 3 Occ=0.000000D+00 E= 2.922250D-02 Symmetry=b2 + MO Center= -1.7D-17, 9.9D-17, 6.4D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.792294 1 B py 10 0.203349 1 B py + 13 0.144112 1 B py 7 0.116324 1 B py + + Vector 4 Occ=0.000000D+00 E= 1.312373D-01 Symmetry=b1 + MO Center= -1.2D-15, -1.6D-16, 7.3D-16, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.995150 1 B px 15 -0.753666 1 B px + 6 0.215706 1 B px 9 0.156767 1 B px + + Vector 5 Occ=0.000000D+00 E= 9.599711D-02 Symmetry=a1 + MO Center= 1.8D-16, -1.9D-15, -5.6D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.938155 1 B pz 14 0.884849 1 B pz + 8 0.207405 1 B pz 11 0.194089 1 B pz + + Vector 6 Occ=0.000000D+00 E= 7.051304D-02 Symmetry=a1 + MO Center= -1.4D-15, -2.2D-16, 3.0D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.659850 1 B s 4 -1.133266 1 B s + 1 0.070028 1 B s 32 -0.041225 1 B d 2 + 3 -0.026424 1 B s + + Vector 7 Occ=0.000000D+00 E= 9.599711D-02 Symmetry=b2 + MO Center= -4.9D-16, 3.2D-16, 2.2D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.938155 1 B py 13 0.884849 1 B py + 7 0.207405 1 B py 10 0.194089 1 B py + + Vector 8 Occ=0.000000D+00 E= 4.389647D-02 Symmetry=b1 + MO Center= 4.6D-15, -6.5D-16, 1.3D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.989419 1 B px 9 0.134352 1 B px + 6 0.060654 1 B px 12 -0.055467 1 B px + + Vector 9 Occ=0.000000D+00 E= 2.922250D-02 Symmetry=a1 + MO Center= 6.5D-18, 5.6D-18, 3.6D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.792294 1 B pz 11 0.203349 1 B pz + 14 0.144112 1 B pz 8 0.116324 1 B pz + + Vector 10 Occ=0.000000D+00 E= 2.003996D-01 Symmetry=a1 + MO Center= -2.2D-15, -1.5D-16, -6.9D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.928022 1 B d 2 30 -0.535794 1 B d 0 + 27 -0.129792 1 B d 2 5 0.087635 1 B s + 4 -0.084038 1 B s 25 0.074935 1 B d 0 + 2 0.039183 1 B s 22 0.031757 1 B d 2 + + Vector 11 Occ=0.000000D+00 E= 1.971424D-01 Symmetry=a2 + MO Center= 6.1D-16, 8.0D-16, -1.5D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.070097 1 B d -2 23 -0.144205 1 B d -2 + 18 0.036824 1 B d -2 + + Vector 12 Occ=0.000000D+00 E= 1.971424D-01 Symmetry=b1 + MO Center= -1.9D-16, -7.2D-32, -4.0D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.070097 1 B d 1 26 -0.144205 1 B d 1 + 21 0.036824 1 B d 1 + + Vector 13 Occ=0.000000D+00 E= 1.883506D-01 Symmetry=b2 + MO Center= -5.5D-17, 2.2D-15, 1.0D-15, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.062401 1 B d -1 24 -0.127947 1 B d -1 + 19 0.035991 1 B d -1 + + Vector 14 Occ=0.000000D+00 E= 1.883506D-01 Symmetry=a1 + MO Center= -5.1D-22, 5.1D-17, -6.4D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.920066 1 B d 0 32 0.531201 1 B d 2 + 25 -0.110806 1 B d 0 27 -0.063974 1 B d 2 + 20 0.031169 1 B d 0 + + Vector 15 Occ=0.000000D+00 E= 4.006725D-01 Symmetry=b2 + MO Center= 1.1D-17, -2.8D-20, -7.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.478875 1 B py 10 -1.098214 1 B py + 16 -0.528397 1 B py 7 -0.251322 1 B py + + Vector 16 Occ=0.000000D+00 E= 4.385493D-01 Symmetry=b1 + MO Center= -2.7D-20, -8.4D-18, 7.9D-17, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.419830 1 B px 9 -1.123167 1 B px + 15 -0.491987 1 B px 6 -0.259184 1 B px + + Vector 17 Occ=0.000000D+00 E= 4.006725D-01 Symmetry=a1 + MO Center= 7.0D-19, -2.3D-16, 2.6D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.478875 1 B pz 11 -1.098214 1 B pz + 17 -0.528397 1 B pz 8 -0.251322 1 B pz + + Vector 18 Occ=0.000000D+00 E= 5.299594D-01 Symmetry=a1 + MO Center= 2.3D-16, -5.6D-18, -2.7D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.813228 1 B s 2 -1.711621 1 B s + 5 -1.157323 1 B s 1 -0.570138 1 B s + 3 -0.344555 1 B s 27 -0.047875 1 B d 2 + 32 0.034509 1 B d 2 25 0.027641 1 B d 0 + + Vector 19 Occ=0.000000D+00 E= 6.896828D-01 Symmetry=b2 + MO Center= -5.2D-15, 2.5D-20, 8.3D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.026011 1 B f -3 42 -0.264915 1 B f -1 + 33 -0.121952 1 B f -3 13 0.038519 1 B py + 35 0.031488 1 B f -1 + + Vector 20 Occ=0.000000D+00 E= 6.927692D-01 Symmetry=b1 + MO Center= -4.3D-22, -1.1D-14, -2.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.837849 1 B f 3 44 -0.648995 1 B f 1 + 39 -0.100214 1 B f 3 37 0.077625 1 B f 1 + 12 -0.047342 1 B px + + Vector 21 Occ=0.000000D+00 E= 7.098149D-01 Symmetry=a1 + MO Center= -6.7D-17, -1.3D-17, -5.8D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.065785 1 B d 2 25 -0.615331 1 B d 0 + 32 -0.495193 1 B d 2 30 0.285900 1 B d 0 + 4 0.123680 1 B s 5 -0.052495 1 B s + 2 -0.049400 1 B s 22 -0.046705 1 B d 2 + 1 -0.029647 1 B s 20 0.026965 1 B d 0 + + Vector 22 Occ=0.000000D+00 E= 6.986692D-01 Symmetry=a2 + MO Center= 5.1D-15, 1.1D-14, -1.1D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.231129 1 B d -2 28 -0.577298 1 B d -2 + 18 -0.051438 1 B d -2 + + Vector 23 Occ=0.000000D+00 E= 6.896828D-01 Symmetry=a1 + MO Center= -8.7D-19, -1.0D-17, 5.2D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.837735 1 B f 2 43 -0.648907 1 B f 0 + 38 -0.099573 1 B f 2 36 0.077129 1 B f 0 + 14 0.038519 1 B pz + + Vector 24 Occ=0.000000D+00 E= 6.806851D-01 Symmetry=a2 + MO Center= 6.8D-17, -7.5D-17, 1.1D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.059013 1 B f -2 34 -0.123673 1 B f -2 + + Vector 25 Occ=0.000000D+00 E= 6.806851D-01 Symmetry=b1 + MO Center= 5.1D-22, 3.0D-19, 3.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.837223 1 B f 1 46 0.648510 1 B f 3 + 37 -0.097772 1 B f 1 39 -0.075734 1 B f 3 + + Vector 26 Occ=0.000000D+00 E= 6.662904D-01 Symmetry=b2 + MO Center= -1.3D-26, -5.5D-24, 4.8D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.023844 1 B f -1 40 0.264355 1 B f -3 + 35 -0.116189 1 B f -1 33 -0.030000 1 B f -3 + + Vector 27 Occ=0.000000D+00 E= 6.662904D-01 Symmetry=a1 + MO Center= -2.6D-27, -1.6D-17, 4.1D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.835965 1 B f 0 45 0.647536 1 B f 2 + 36 -0.094868 1 B f 0 38 -0.073484 1 B f 2 + + Vector 28 Occ=0.000000D+00 E= 6.695940D-01 Symmetry=b2 + MO Center= -6.2D-17, 5.3D-20, -4.9D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.228019 1 B d -1 29 -0.589662 1 B d -1 + 19 -0.044444 1 B d -1 + + Vector 29 Occ=0.000000D+00 E= 6.986692D-01 Symmetry=b1 + MO Center= 5.0D-18, 7.5D-17, -2.9D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.231129 1 B d 1 31 -0.577298 1 B d 1 + 21 -0.051438 1 B d 1 + + Vector 30 Occ=0.000000D+00 E= 6.695940D-01 Symmetry=a1 + MO Center= -5.5D-27, 1.3D-16, -4.1D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.063495 1 B d 0 27 0.614009 1 B d 2 + 30 -0.510662 1 B d 0 32 -0.294831 1 B d 2 + 20 -0.038490 1 B d 0 + + Vector 31 Occ=0.000000D+00 E= 1.604295D+00 Symmetry=b1 + MO Center= -5.2D-23, 6.0D-19, -4.7D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.540882 1 B px 6 -1.315681 1 B px + 12 -0.808355 1 B px 15 0.231285 1 B px + + Vector 32 Occ=0.000000D+00 E= 1.560293D+00 Symmetry=b2 + MO Center= -2.6D-17, -7.4D-22, 1.1D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.547256 1 B py 7 -1.314846 1 B py + 13 -0.820292 1 B py 16 0.235634 1 B py + + Vector 33 Occ=0.000000D+00 E= 1.560293D+00 Symmetry=a1 + MO Center= 2.3D-23, 2.3D-20, 2.6D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.547256 1 B pz 8 -1.314846 1 B pz + 14 -0.820292 1 B pz 17 0.235634 1 B pz + + Vector 34 Occ=0.000000D+00 E= 2.184621D+00 Symmetry=a1 + MO Center= 1.1D-17, -8.8D-19, 1.4D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.072585 1 B d 2 27 -0.697307 1 B d 2 + 20 -0.619257 1 B d 0 25 0.402591 1 B d 0 + 32 0.229622 1 B d 2 30 -0.132572 1 B d 0 + 2 0.050588 1 B s 4 -0.045986 1 B s + + Vector 35 Occ=0.000000D+00 E= 2.169950D+00 Symmetry=a2 + MO Center= 2.5D-17, -3.5D-17, 6.4D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.238974 1 B d -2 23 -0.808137 1 B d -2 + 28 0.266575 1 B d -2 + + Vector 36 Occ=0.000000D+00 E= 2.129130D+00 Symmetry=b2 + MO Center= -1.8D-19, 7.8D-18, 1.4D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.239269 1 B d -1 24 -0.815573 1 B d -1 + 29 0.270269 1 B d -1 + + Vector 37 Occ=0.000000D+00 E= 2.169950D+00 Symmetry=b1 + MO Center= -5.9D-18, 2.7D-26, 1.7D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.238974 1 B d 1 26 -0.808137 1 B d 1 + 31 0.266575 1 B d 1 + + Vector 38 Occ=0.000000D+00 E= 2.129130D+00 Symmetry=a1 + MO Center= 1.1D-26, -4.1D-17, 1.3D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.073238 1 B d 0 25 -0.706307 1 B d 0 + 22 0.619634 1 B d 2 27 -0.407786 1 B d 2 + 30 0.234060 1 B d 0 32 0.135135 1 B d 2 + + Vector 39 Occ=0.000000D+00 E= 2.252474D+00 Symmetry=b2 + MO Center= 9.7D-32, 3.3D-25, -4.2D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.128648 1 B f -3 40 -0.485466 1 B f -3 + 35 -0.291416 1 B f -1 42 0.125347 1 B f -1 + 10 0.030206 1 B py + + Vector 40 Occ=0.000000D+00 E= 2.233844D+00 Symmetry=b1 + MO Center= -3.1D-25, -3.2D-23, -1.5D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.921874 1 B f 1 39 0.714081 1 B f 3 + 44 -0.398082 1 B f 1 46 -0.308353 1 B f 3 + + Vector 41 Occ=0.000000D+00 E= 2.252474D+00 Symmetry=a1 + MO Center= -1.8D-31, 1.1D-17, -1.6D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.921537 1 B f 2 36 -0.713820 1 B f 0 + 45 -0.396382 1 B f 2 43 0.307036 1 B f 0 + 11 0.030206 1 B pz + + Vector 42 Occ=0.000000D+00 E= 2.233844D+00 Symmetry=a2 + MO Center= 4.9D-17, 3.2D-23, -6.5D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.166089 1 B f -2 41 -0.503538 1 B f -2 + + Vector 43 Occ=0.000000D+00 E= 2.258811D+00 Symmetry=b1 + MO Center= -2.3D-24, 1.4D-31, -4.8D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.921381 1 B f 3 37 -0.713699 1 B f 1 + 46 -0.395783 1 B f 3 44 0.306572 1 B f 1 + 9 -0.038599 1 B px + + Vector 44 Occ=0.000000D+00 E= 2.203806D+00 Symmetry=b2 + MO Center= 3.5D-32, 4.2D-24, -1.6D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.129432 1 B f -1 42 -0.490776 1 B f -1 + 33 0.291618 1 B f -3 40 -0.126718 1 B f -3 + + Vector 45 Occ=0.000000D+00 E= 2.203806D+00 Symmetry=a1 + MO Center= -2.7D-31, -3.8D-17, -1.6D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.922178 1 B f 0 38 0.714316 1 B f 2 + 43 -0.400717 1 B f 0 45 -0.310394 1 B f 2 + + Vector 46 Occ=0.000000D+00 E= 3.195226D+00 Symmetry=a1 + MO Center= 2.4D-17, 1.4D-19, -7.5D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.583563 1 B s 3 -2.568050 1 B s + 1 2.481235 1 B s 4 -2.281005 1 B s + 5 0.730814 1 B s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 8 5 6 9 7 10 + overlap 1.000 0.994 0.813 0.996 0.877 0.996 0.999 0.996 0.996 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 17 16 15 18 30 29 + overlap 1.000 1.000 1.000 1.000 1.000 0.936 1.000 0.999 1.000 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 28 20 19 21 22 23 24 25 26 27 + overlap 1.000 1.000 1.000 0.996 0.999 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 33 31 32 38 37 36 34 35 39 43 + overlap 1.000 0.999 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 + + + alpha 41 42 43 44 45 46 + beta 42 41 44 40 45 46 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7612 (Exact = 0.7500) + + + Parallel integral file used 3 records with 0 large values + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +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 20 19 + current total bytes 0 0 + maximum total bytes 3161424 22512552 + maximum total K-bytes 3162 22513 + maximum total M-bytes 4 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. 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: 2.2s wall: 2.2s diff --git a/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw b/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw new file mode 100644 index 0000000000..796bec9fd6 --- /dev/null +++ b/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw @@ -0,0 +1,38 @@ +start + +title "formaldehyde n to pi-star excitation" +#https://dx.doi.org/10.1021/acs.jctc.0c00502 +geometry +C 0.00000000 0.00000000 -0.6029850807 +O 0.00000000 0.00000000 0.6053939853 +H 0.00000000 0.934673129 -1.182174761 +H 0.00000000 -0.934673129 -1.182174761 +end + +basis spherical +* library aug-cc-pvtz +end + + +dft + xc hfexch + vectors input atomic output form_ground.mos +end + +task dft + +dft + odft + vectors input form_ground.mos swap beta 11 8 output form_excited_mom.mos + convergence lshift 0. density 1d-8 + max_ovl +end + +task dft + +dft + vectors input form_ground.mos swap beta 11 8 output form_excited_imom.mos +end +set dft:imom t + +task dft \ No newline at end of file diff --git a/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.out b/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.out new file mode 100644 index 0000000000..ec3dfd4ca3 --- /dev/null +++ b/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.out @@ -0,0 +1,8085 @@ + argument 1 = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw + NWChem w/ OpenMP: maximum threads = 1 + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + 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 = mica + program = /home/edo/nwchem/nwchem-flaccid-fraction/bin/LINUX64/nwchem + date = Wed Feb 28 17:20:23 2024 + + compiled = Wed_Feb_28_17:13:28_2024 + source = /home/edo/nwchem/nwchem-flaccid-fraction + nwchem branch = 7.2.1 + nwchem revision = v7.2.0-beta1-1016-g1539d432fc + ga revision = 5.8.0 + use scalapack = T + input = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw + prefix = dft_formaldehyde_mom. + data base = ./dft_formaldehyde_mom.db + status = startup + nproc = 5 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + formaldehyde n to pi-star excitation + ------------------------------------ + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + Looking for out-of-plane bends + 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 C 6.0000 0.00000000 0.00000000 -0.53179082 + 2 O 8.0000 0.00000000 0.00000000 0.67658824 + 3 H 1.0000 0.00000000 0.93467313 -1.11098050 + 4 H 1.0000 0.00000000 -0.93467313 -1.11098050 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 31.2758098127 + + 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 3 + + Symmetry unique atoms + + 1 2 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.20838 + 2 Stretch 1 3 1.09958 + 3 Stretch 1 4 1.09958 + 4 Bend 2 1 3 121.78529 + 5 Bend 2 1 4 121.78529 + 6 Bend 3 1 4 116.42942 + 7 Torsion 2 1 3 4 180.00000 + 8 Torsion 2 1 4 3 180.00000 + 9 Torsion 3 1 2 4 180.00000 + 10 Torsion 2 4 1 3 180.00000 + 11 Torsion 3 2 1 4 180.00000 + 12 Torsion 2 3 1 4 180.00000 + + + XYZ format geometry + ------------------- + 4 + geometry + C 0.00000000 0.00000000 -0.53179082 + O 0.00000000 0.00000000 0.67658824 + H 0.00000000 0.93467313 -1.11098050 + H 0.00000000 -0.93467313 -1.11098050 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 O | 1 C | 2.28351 | 1.20838 + 3 H | 1 C | 2.07790 | 1.09958 + 4 H | 1 C | 2.07790 | 1.09958 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 O | 1 C | 3 H | 121.79 + 2 O | 1 C | 4 H | 121.79 + 3 H | 1 C | 4 H | 116.43 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvtz on all atoms + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + formaldehyde n to pi-star excitation + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 8.23600000E+03 0.000531 + 1 S 1.23500000E+03 0.004108 + 1 S 2.80800000E+02 0.021087 + 1 S 7.92700000E+01 0.081853 + 1 S 2.55900000E+01 0.234817 + 1 S 8.99700000E+00 0.434401 + 1 S 3.31900000E+00 0.346129 + 1 S 3.64300000E-01 -0.008983 + + 2 S 8.23600000E+03 -0.000113 + 2 S 1.23500000E+03 -0.000878 + 2 S 2.80800000E+02 -0.004540 + 2 S 7.92700000E+01 -0.018133 + 2 S 2.55900000E+01 -0.055760 + 2 S 8.99700000E+00 -0.126895 + 2 S 3.31900000E+00 -0.170352 + 2 S 3.64300000E-01 0.598684 + + 3 S 9.05900000E-01 1.000000 + + 4 S 1.28500000E-01 1.000000 + + 5 S 4.40200000E-02 1.000000 + + 6 P 1.87100000E+01 0.014031 + 6 P 4.13300000E+00 0.086866 + 6 P 1.20000000E+00 0.290216 + + 7 P 3.82700000E-01 1.000000 + + 8 P 1.20900000E-01 1.000000 + + 9 P 3.56900000E-02 1.000000 + + 10 D 1.09700000E+00 1.000000 + + 11 D 3.18000000E-01 1.000000 + + 12 D 1.00000000E-01 1.000000 + + 13 F 7.61000000E-01 1.000000 + + 14 F 2.68000000E-01 1.000000 + + 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" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvtz 14 46 5s4p3d2f + O aug-cc-pvtz 14 46 5s4p3d2f + H aug-cc-pvtz 9 23 4s3p2d + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvtz 14 46 5s4p3d2f + O aug-cc-pvtz 14 46 5s4p3d2f + H aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1 54 + a2 17 + b1 29 + b2 38 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 4 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 138 + number of shells: 46 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + 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 50 iters 50 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: -113.45156645 + + Non-variational initial energy + ------------------------------ + + Total energy = -114.126561 + 1-e energy = -215.961619 + 2-e energy = 70.559247 + HOMO = -0.335729 + LUMO = -0.051982 + + + 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 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b1 18 b2 + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.21 26210476 + Stack Space remaining (MW): 26.21 26213564 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -113.8412154898 -1.45D+02 3.14D-03 6.15D-01 1.3 + d= 0,ls=0.0,diis 2 -113.8740071087 -3.28D-02 1.41D-03 4.59D-01 2.0 + d= 0,ls=0.0,diis 3 -113.9126858419 -3.87D-02 3.68D-04 3.47D-03 2.8 + d= 0,ls=0.0,diis 4 -113.9134788533 -7.93D-04 1.35D-04 4.73D-04 3.5 + d= 0,ls=0.0,diis 5 -113.9136110874 -1.32D-04 7.30D-05 9.26D-05 4.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -113.9136506937 -3.96D-05 2.49D-05 1.39D-05 5.0 + d= 0,ls=0.0,diis 7 -113.9136545994 -3.91D-06 3.46D-06 2.72D-07 5.7 + d= 0,ls=0.0,diis 8 -113.9136546568 -5.74D-08 1.31D-06 5.55D-08 6.4 + + + Total DFT energy = -113.913654656778 + One electron energy = -217.325684544070 + Coulomb energy = 86.222307309806 + Exchange-Corr. energy = -14.086087235177 + Nuclear repulsion energy = 31.275809812664 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 5.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 5.0 5.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.057889D+01 Symmetry=a1 + MO Center= 7.4D-27, -5.3D-18, 6.8D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.975009 2 O s 49 0.043582 2 O s + + Vector 2 Occ=2.000000D+00 E=-1.134249D+01 Symmetry=a1 + MO Center= 1.4D-19, -6.1D-17, -5.3D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979057 1 C s 3 0.041524 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.405141D+00 Symmetry=a1 + MO Center= -7.2D-33, 2.8D-18, 3.5D-01, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.468885 2 O s 50 0.254304 2 O s + 2 0.246951 1 C s 4 0.129174 1 C s + 49 0.121604 2 O s 57 -0.101472 2 O pz + 8 0.099828 1 C pz 54 -0.075763 2 O pz + 11 0.071012 1 C pz 3 0.052215 1 C s + + Vector 4 Occ=2.000000D+00 E=-8.724556D-01 Symmetry=a1 + MO Center= 1.0D-32, -2.5D-17, -6.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.400973 1 C s 4 0.311282 1 C s + 48 -0.220465 2 O s 50 -0.211281 2 O s + 11 -0.123034 1 C pz 94 0.106554 3 H s + 117 0.106554 4 H s 93 0.105916 3 H s + 116 0.105916 4 H s 8 -0.097822 1 C pz + + Vector 5 Occ=2.000000D+00 E=-6.952931D-01 Symmetry=b2 + MO Center= 3.6D-17, -3.0D-16, -3.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.299333 1 C py 56 0.237912 2 O py + 7 0.221204 1 C py 53 0.188624 2 O py + 59 0.162814 2 O py 13 0.129196 1 C py + 94 0.114723 3 H s 117 -0.114723 4 H s + 93 0.109190 3 H s 116 -0.109190 4 H s + + Vector 6 Occ=2.000000D+00 E=-6.519388D-01 Symmetry=a1 + MO Center= 1.3D-15, -1.8D-16, 3.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.352278 2 O pz 54 0.287082 2 O pz + 50 0.235836 2 O s 11 -0.228628 1 C pz + 8 -0.205477 1 C pz 60 0.200964 2 O pz + 48 0.176737 2 O s 4 0.088432 1 C s + 14 -0.084946 1 C pz 94 0.079667 3 H s + + Vector 7 Occ=2.000000D+00 E=-5.361787D-01 Symmetry=b1 + MO Center= -3.1D-16, -2.9D-17, 2.8D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.355028 2 O px 52 0.273751 2 O px + 58 0.252542 2 O px 9 0.232961 1 C px + 6 0.175844 1 C px 12 0.120816 1 C px + 26 -0.035931 1 C d 1 72 0.030776 2 O d 1 + 61 0.025282 2 O px + + Vector 8 Occ=2.000000D+00 E=-4.442415D-01 Symmetry=b2 + MO Center= 2.4D-17, -1.2D-16, 6.0D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.387321 2 O py 53 0.307438 2 O py + 59 0.308038 2 O py 13 -0.238794 1 C py + 10 -0.151346 1 C py 94 -0.141370 3 H s + 117 0.141370 4 H s 93 -0.105770 3 H s + 116 0.105770 4 H s 7 -0.104674 1 C py + + Vector 9 Occ=0.000000D+00 E= 2.620473D-02 Symmetry=a1 + MO Center= 1.2D-17, 2.9D-16, -2.2D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.373241 1 C s 4 2.808319 1 C s + 96 -1.645757 3 H s 119 -1.645757 4 H s + 95 -1.470097 3 H s 118 -1.470097 4 H s + 51 -1.431132 2 O s 63 0.353151 2 O pz + 104 0.331616 3 H py 127 -0.331616 4 H py + + Vector 10 Occ=0.000000D+00 E= 4.164415D-02 Symmetry=b2 + MO Center= -1.7D-29, -2.0D-15, -2.0D+00, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 5.240092 3 H s 119 -5.240092 4 H s + 16 -2.556079 1 C py 95 1.934045 3 H s + 118 -1.934045 4 H s 13 -1.498152 1 C py + 62 0.446544 2 O py 105 0.384068 3 H pz + 128 -0.384068 4 H pz 104 -0.358860 3 H py + + Vector 11 Occ=0.000000D+00 E= 6.225166D-02 Symmetry=b1 + MO Center= 5.7D-17, -2.8D-17, -1.0D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.422888 1 C px 61 -0.705885 2 O px + 12 0.314958 1 C px 55 -0.143598 2 O px + 103 -0.138497 3 H px 126 -0.138497 4 H px + 9 0.122262 1 C px 58 -0.114323 2 O px + 52 -0.109277 2 O px 6 0.068531 1 C px + + Vector 12 Occ=0.000000D+00 E= 7.647687D-02 Symmetry=a1 + MO Center= -8.9D-17, -9.1D-17, 3.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.857504 2 O s 17 -2.086987 1 C pz + 14 -1.707711 1 C pz 95 -1.602532 3 H s + 118 -1.602532 4 H s 50 0.843245 2 O s + 5 -0.753473 1 C s 30 -0.653507 1 C d 0 + 96 -0.425482 3 H s 119 -0.425482 4 H s + + Vector 13 Occ=0.000000D+00 E= 1.288367D-01 Symmetry=b1 + MO Center= 2.3D-15, 7.9D-15, -1.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.931853 1 C px 103 -0.549343 3 H px + 126 -0.549343 4 H px 58 0.342587 2 O px + 9 -0.268726 1 C px 6 -0.203560 1 C px + 55 0.182800 2 O px 61 0.144881 2 O px + 52 0.139368 2 O px 31 0.125772 1 C d 1 + + Vector 14 Occ=0.000000D+00 E= 1.328924D-01 Symmetry=a1 + MO Center= -2.4D-15, -2.2D-14, -1.8D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 11.245663 1 C s 4 7.113401 1 C s + 51 -4.618099 2 O s 95 -4.058414 3 H s + 118 -4.058414 4 H s 96 -2.368307 3 H s + 119 -2.368307 4 H s 63 1.222367 2 O pz + 50 -0.940464 2 O s 104 0.827205 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.334774D-01 Symmetry=b2 + MO Center= 1.3D-27, -1.9D-14, -8.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 6.409324 3 H s 119 -6.409324 4 H s + 95 5.766774 3 H s 118 -5.766774 4 H s + 16 -5.455282 1 C py 13 -3.848789 1 C py + 29 1.008147 1 C d -1 104 -0.817885 3 H py + 127 -0.817885 4 H py 105 0.586826 3 H pz + + Vector 16 Occ=0.000000D+00 E= 1.744207D-01 Symmetry=a1 + MO Center= 5.2D-16, 8.6D-17, 9.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.569596 2 O s 63 -2.831191 2 O pz + 14 -2.550599 1 C pz 95 -2.247975 3 H s + 118 -2.247975 4 H s 4 1.895598 1 C s + 5 -1.812476 1 C s 104 1.473761 3 H py + 127 -1.473761 4 H py 30 0.759892 1 C d 0 + + Vector 17 Occ=0.000000D+00 E= 1.981115D-01 Symmetry=b2 + MO Center= 5.2D-29, -8.1D-15, -1.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -3.301689 3 H s 119 3.301689 4 H s + 16 3.202972 1 C py 62 -3.184469 2 O py + 29 2.432599 1 C d -1 95 1.502612 3 H s + 118 -1.502612 4 H s 105 -1.270615 3 H pz + 128 1.270615 4 H pz 59 -0.826050 2 O py + + Vector 18 Occ=0.000000D+00 E= 2.117913D-01 Symmetry=b1 + MO Center= 7.2D-18, 6.4D-17, 8.9D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.925610 2 O px 15 -1.492381 1 C px + 31 1.044185 1 C d 1 12 -0.578255 1 C px + 77 0.424915 2 O d 1 103 -0.315048 3 H px + 126 -0.315048 4 H px 58 0.279430 2 O px + 26 0.233329 1 C d 1 55 -0.130963 2 O px + + Vector 19 Occ=0.000000D+00 E= 2.173433D-01 Symmetry=a1 + MO Center= -1.3D-15, 1.3D-15, -7.0D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.969297 1 C s 51 -2.467439 2 O s + 104 1.248873 3 H py 127 -1.248873 4 H py + 50 -1.214242 2 O s 63 1.106794 2 O pz + 30 1.001522 1 C d 0 94 -0.652130 3 H s + 117 -0.652130 4 H s 14 0.505826 1 C pz + + Vector 20 Occ=0.000000D+00 E= 2.540616D-01 Symmetry=a2 + MO Center= -1.0D-16, -2.3D-15, -1.3D+00, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.753726 3 H px 126 -1.753726 4 H px + 28 -0.555372 1 C d -2 23 -0.277595 1 C d -2 + 111 -0.221056 3 H d -2 134 -0.221056 4 H d -2 + 41 0.144642 1 C f -2 100 0.140543 3 H px + 123 -0.140543 4 H px 114 -0.116640 3 H d 1 + + Vector 21 Occ=0.000000D+00 E= 2.560570D-01 Symmetry=a1 + MO Center= 1.5D-16, -1.6D-13, -2.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.808788 2 O s 14 -3.750641 1 C pz + 17 -2.439785 1 C pz 95 -1.704494 3 H s + 118 -1.704494 4 H s 50 1.252468 2 O s + 63 1.013017 2 O pz 30 -0.953365 1 C d 0 + 5 -0.763859 1 C s 105 0.716388 3 H pz + + Vector 22 Occ=0.000000D+00 E= 2.812393D-01 Symmetry=b2 + MO Center= -2.0D-16, -1.5D-13, -3.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 5.414842 3 H s 118 -5.414842 4 H s + 16 4.309524 1 C py 62 -3.311176 2 O py + 96 -2.838363 3 H s 119 2.838363 4 H s + 13 -2.661424 1 C py 104 -2.433447 3 H py + 127 -2.433447 4 H py 105 2.134569 3 H pz + + Vector 23 Occ=0.000000D+00 E= 3.203389D-01 Symmetry=b1 + MO Center= 1.2D-16, 9.5D-16, -1.1D+00, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.875494 1 C px 103 -2.635516 3 H px + 126 -2.635516 4 H px 15 1.303146 1 C px + 31 0.756820 1 C d 1 61 -0.489270 2 O px + 9 0.424866 1 C px 58 -0.409692 2 O px + 111 0.286235 3 H d -2 134 -0.286235 4 H d -2 + + Vector 24 Occ=0.000000D+00 E= 3.381148D-01 Symmetry=b2 + MO Center= 2.1D-29, 1.6D-13, -9.7D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.243264 1 C py 96 -3.514703 3 H s + 119 3.514703 4 H s 13 2.796513 1 C py + 104 -2.384153 3 H py 127 -2.384153 4 H py + 105 -1.500916 3 H pz 128 1.500916 4 H pz + 95 -1.056637 3 H s 118 1.056637 4 H s + + Vector 25 Occ=0.000000D+00 E= 3.391273D-01 Symmetry=a1 + MO Center= 6.3D-17, 4.7D-14, -5.7D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 14.121088 2 O s 5 -6.759287 1 C s + 95 -5.964849 3 H s 118 -5.964849 4 H s + 105 -4.746680 3 H pz 128 -4.746680 4 H pz + 30 -4.185818 1 C d 0 63 -4.023226 2 O pz + 32 -2.990750 1 C d 2 4 2.711369 1 C s + + Vector 26 Occ=0.000000D+00 E= 3.589347D-01 Symmetry=a1 + MO Center= -3.0D-15, 2.6D-13, -7.7D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 11.112133 1 C s 4 10.664910 1 C s + 95 -6.600319 3 H s 118 -6.600319 4 H s + 51 -5.313983 2 O s 32 -2.223232 1 C d 2 + 14 -2.083364 1 C pz 50 -1.728876 2 O s + 94 -1.708642 3 H s 117 -1.708642 4 H s + + Vector 27 Occ=0.000000D+00 E= 3.880567D-01 Symmetry=a1 + MO Center= -3.9D-17, -1.4D-14, -1.3D+00, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 20.333609 1 C s 95 -11.024482 3 H s + 118 -11.024482 4 H s 5 5.404934 1 C s + 14 -3.562644 1 C pz 104 3.522237 3 H py + 127 -3.522237 4 H py 105 -2.822619 3 H pz + 128 -2.822619 4 H pz 94 -1.648004 3 H s + + Vector 28 Occ=0.000000D+00 E= 3.898158D-01 Symmetry=a2 + MO Center= 9.8D-14, -1.5D-12, -5.0D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 3.619364 1 C d -2 103 -3.493081 3 H px + 126 3.493081 4 H px 23 0.278847 1 C d -2 + 111 0.248431 3 H d -2 134 0.248431 4 H d -2 + 114 0.225399 3 H d 1 137 -0.225399 4 H d 1 + 100 -0.202743 3 H px 123 0.202743 4 H px + + Vector 29 Occ=0.000000D+00 E= 3.959382D-01 Symmetry=b2 + MO Center= -9.9D-14, -8.2D-13, -1.0D+00, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 27.236925 3 H s 118 -27.236925 4 H s + 13 -17.255275 1 C py 104 -7.698740 3 H py + 127 -7.698740 4 H py 29 3.395970 1 C d -1 + 105 3.225011 3 H pz 128 -3.225011 4 H pz + 96 2.579276 3 H s 119 -2.579276 4 H s + + Vector 30 Occ=0.000000D+00 E= 4.187972D-01 Symmetry=b1 + MO Center= -2.3D-15, 1.6D-12, -3.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.949074 1 C d 1 61 1.979158 2 O px + 58 1.966550 2 O px 103 -1.319191 3 H px + 126 -1.319191 4 H px 77 0.632841 2 O d 1 + 26 0.499193 1 C d 1 15 -0.428382 1 C px + 12 -0.327030 1 C px 44 0.295188 1 C f 1 + + Vector 31 Occ=0.000000D+00 E= 4.824796D-01 Symmetry=a1 + MO Center= 7.8D-16, 2.2D-12, -7.9D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.843381 1 C s 30 -5.635183 1 C d 0 + 105 -4.746399 3 H pz 128 -4.746399 4 H pz + 95 -4.708849 3 H s 118 -4.708849 4 H s + 14 4.303667 1 C pz 32 -3.391758 1 C d 2 + 5 2.897243 1 C s 60 2.460647 2 O pz + + Vector 32 Occ=0.000000D+00 E= 4.986593D-01 Symmetry=b2 + MO Center= -7.7D-16, -2.4D-12, -5.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.211450 1 C d -1 105 -2.869878 3 H pz + 128 2.869878 4 H pz 59 -2.110379 2 O py + 95 2.091826 3 H s 118 -2.091826 4 H s + 62 -1.999329 2 O py 96 -1.147923 3 H s + 119 1.147923 4 H s 16 1.141681 1 C py + + Vector 33 Occ=0.000000D+00 E= 5.621640D-01 Symmetry=b1 + MO Center= -7.8D-16, -3.8D-14, -6.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.936019 1 C px 103 -1.854189 3 H px + 126 -1.854189 4 H px 58 -1.712052 2 O px + 77 -1.141750 2 O d 1 61 -1.035928 2 O px + 26 -0.486074 1 C d 1 15 0.421275 1 C px + 44 -0.382051 1 C f 1 100 -0.337294 3 H px + + Vector 34 Occ=0.000000D+00 E= 5.674537D-01 Symmetry=a1 + MO Center= 2.7D-16, 4.0D-13, -5.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.205192 2 O s 14 -7.057647 1 C pz + 95 -5.673846 3 H s 118 -5.673846 4 H s + 50 5.612512 2 O s 30 -4.548468 1 C d 0 + 4 -3.235922 1 C s 105 -2.024023 3 H pz + 128 -2.024023 4 H pz 32 -1.780123 1 C d 2 + + Vector 35 Occ=0.000000D+00 E= 6.697336D-01 Symmetry=a1 + MO Center= 3.5D-16, 1.3D-11, -3.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 13.173675 1 C s 95 -7.548082 3 H s + 118 -7.548082 4 H s 51 5.939538 2 O s + 30 -5.444229 1 C d 0 14 -5.304940 1 C pz + 105 -3.378696 3 H pz 128 -3.378696 4 H pz + 32 -3.291087 1 C d 2 94 -2.271140 3 H s + + Vector 36 Occ=0.000000D+00 E= 6.769128D-01 Symmetry=b2 + MO Center= 1.2D-15, -1.3D-11, -3.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 11.599603 1 C py 95 -11.402940 3 H s + 118 11.402940 4 H s 59 -4.183445 2 O py + 16 3.471033 1 C py 62 -2.789505 2 O py + 96 -2.645342 3 H s 119 2.645342 4 H s + 104 2.377480 3 H py 127 2.377480 4 H py + + Vector 37 Occ=0.000000D+00 E= 7.220986D-01 Symmetry=a1 + MO Center= 6.2D-16, -4.2D-15, 4.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.879252 2 O s 5 -3.210647 1 C s + 4 -3.053470 1 C s 50 2.253297 2 O s + 63 -2.082148 2 O pz 14 -2.055285 1 C pz + 30 -1.514644 1 C d 0 105 -1.257140 3 H pz + 128 -1.257140 4 H pz 95 -1.071274 3 H s + + Vector 38 Occ=0.000000D+00 E= 7.640534D-01 Symmetry=b2 + MO Center= 4.4D-16, 7.6D-13, -6.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -28.253838 3 H s 118 28.253838 4 H s + 13 26.051607 1 C py 104 4.763448 3 H py + 127 4.763448 4 H py 105 -4.058649 3 H pz + 128 4.058649 4 H pz 29 -3.688249 1 C d -1 + 16 2.651397 1 C py 59 -2.642022 2 O py + + Vector 39 Occ=0.000000D+00 E= 8.185598D-01 Symmetry=a2 + MO Center= 1.2D-15, 2.4D-13, -6.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.204164 1 C d -2 28 -1.158031 1 C d -2 + 74 1.005691 2 O d -2 111 0.872659 3 H d -2 + 134 0.872659 4 H d -2 41 -0.727437 1 C f -2 + 100 -0.344896 3 H px 123 0.344896 4 H px + 114 0.233331 3 H d 1 137 -0.233331 4 H d 1 + + Vector 40 Occ=0.000000D+00 E= 8.342796D-01 Symmetry=b1 + MO Center= 6.5D-14, 5.0D-13, 7.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.629576 2 O px 31 1.522473 1 C d 1 + 77 1.489588 2 O d 1 103 -0.792708 3 H px + 126 -0.792708 4 H px 15 -0.570233 1 C px + 58 0.536177 2 O px 9 -0.517943 1 C px + 26 0.505920 1 C d 1 111 0.492307 3 H d -2 + + Vector 41 Occ=0.000000D+00 E= 8.422862D-01 Symmetry=a1 + MO Center= -7.8D-14, 9.7D-14, -6.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 32.901027 1 C s 95 -11.898498 3 H s + 118 -11.898498 4 H s 5 8.185296 1 C s + 51 -5.937182 2 O s 50 -5.462142 2 O s + 14 -5.406312 1 C pz 94 -3.991290 3 H s + 117 -3.991290 4 H s 104 3.951861 3 H py + + Vector 42 Occ=0.000000D+00 E= 8.566551D-01 Symmetry=a1 + MO Center= 1.3D-14, -1.7D-13, -1.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 17.816055 1 C s 95 -9.829287 3 H s + 118 -9.829287 4 H s 5 6.516682 1 C s + 14 -5.342904 1 C pz 32 -3.555943 1 C d 2 + 94 -3.096532 3 H s 117 -3.096532 4 H s + 60 1.688444 2 O pz 30 -1.616795 1 C d 0 + + Vector 43 Occ=0.000000D+00 E= 8.760756D-01 Symmetry=a2 + MO Center= -1.5D-14, -4.8D-13, 3.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.654051 1 C d -2 103 -2.631738 3 H px + 126 2.631738 4 H px 74 -1.478144 2 O d -2 + 23 0.803426 1 C d -2 111 0.482006 3 H d -2 + 134 0.482006 4 H d -2 114 0.430328 3 H d 1 + 137 -0.430328 4 H d 1 100 -0.105348 3 H px + + Vector 44 Occ=0.000000D+00 E= 8.823840D-01 Symmetry=b2 + MO Center= 1.3D-14, 8.9D-13, -2.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -3.846540 3 H s 118 3.846540 4 H s + 13 3.603530 1 C py 59 -1.858622 2 O py + 104 1.840359 3 H py 127 1.840359 4 H py + 75 1.811524 2 O d -1 24 1.007536 1 C d -1 + 16 -0.871943 1 C py 96 0.701169 3 H s + + Vector 45 Occ=0.000000D+00 E= 9.277005D-01 Symmetry=b2 + MO Center= 2.7D-16, 7.4D-13, -7.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 20.485489 3 H s 118 -20.485489 4 H s + 13 -16.161793 1 C py 104 -5.816378 3 H py + 127 -5.816378 4 H py 94 3.433653 3 H s + 117 -3.433653 4 H s 59 2.942877 2 O py + 29 2.374904 1 C d -1 42 -2.142570 1 C f -1 + + Vector 46 Occ=0.000000D+00 E= 9.339981D-01 Symmetry=b1 + MO Center= 2.4D-15, -4.1D-13, -1.2D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.562372 1 C px 103 -1.798738 3 H px + 126 -1.798738 4 H px 26 1.175207 1 C d 1 + 111 0.835224 3 H d -2 134 -0.835224 4 H d -2 + 114 0.752610 3 H d 1 137 0.752610 4 H d 1 + 15 0.702786 1 C px 58 0.678197 2 O px + + Vector 47 Occ=0.000000D+00 E= 9.397155D-01 Symmetry=a1 + MO Center= -1.1D-15, 5.5D-13, -6.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.898129 1 C s 95 -8.993648 3 H s + 118 -8.993648 4 H s 51 7.236859 2 O s + 94 -4.105615 3 H s 117 -4.105615 4 H s + 105 -3.689092 3 H pz 128 -3.689092 4 H pz + 14 -3.322699 1 C pz 60 -2.851776 2 O pz + + Vector 48 Occ=0.000000D+00 E= 9.789840D-01 Symmetry=b1 + MO Center= -3.3D-15, 6.2D-13, -5.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.088821 1 C px 77 -1.522817 2 O d 1 + 31 1.260260 1 C d 1 58 -1.265427 2 O px + 114 -0.987982 3 H d 1 137 -0.987982 4 H d 1 + 103 -0.911624 3 H px 126 -0.911624 4 H px + 44 -0.631381 1 C f 1 111 0.551067 3 H d -2 + + Vector 49 Occ=0.000000D+00 E= 1.001054D+00 Symmetry=a1 + MO Center= -5.5D-16, 5.4D-13, -9.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.227881 2 O s 60 -3.032530 2 O pz + 50 2.593196 2 O s 4 -2.366420 1 C s + 30 1.639527 1 C d 0 63 -1.325009 2 O pz + 5 -1.239236 1 C s 11 -1.135867 1 C pz + 25 -1.100107 1 C d 0 113 -1.030209 3 H d 0 + + Vector 50 Occ=0.000000D+00 E= 1.021038D+00 Symmetry=a2 + MO Center= -4.5D-15, -6.5D-13, -9.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -1.678957 3 H px 126 1.678957 4 H px + 28 1.635994 1 C d -2 114 1.065291 3 H d 1 + 137 -1.065291 4 H d 1 100 -0.456048 3 H px + 123 0.456048 4 H px 23 0.388666 1 C d -2 + 74 0.368043 2 O d -2 41 -0.343295 1 C f -2 + + Vector 51 Occ=0.000000D+00 E= 1.023802D+00 Symmetry=b2 + MO Center= 4.6D-15, -6.6D-12, -1.3D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -3.189587 2 O py 13 2.998681 1 C py + 95 2.585606 3 H s 118 -2.585606 4 H s + 10 -2.449313 1 C py 104 -2.178913 3 H py + 127 -2.178913 4 H py 94 1.820838 3 H s + 117 -1.820838 4 H s 24 1.698475 1 C d -1 + + Vector 52 Occ=0.000000D+00 E= 1.037378D+00 Symmetry=a1 + MO Center= 8.0D-15, -2.2D-12, 3.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.145344 1 C s 51 -7.712187 2 O s + 14 7.646001 1 C pz 50 -6.582149 2 O s + 5 4.060981 1 C s 60 2.849245 2 O pz + 25 1.295014 1 C d 0 94 -1.180154 3 H s + 117 -1.180154 4 H s 105 -1.057050 3 H pz + + Vector 53 Occ=0.000000D+00 E= 1.068441D+00 Symmetry=a1 + MO Center= 8.9D-16, 4.1D-12, -9.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.291520 1 C s 94 -3.740231 3 H s + 117 -3.740231 4 H s 95 -3.581546 3 H s + 118 -3.581546 4 H s 50 -2.457179 2 O s + 27 -1.470755 1 C d 2 115 -1.297550 3 H d 2 + 138 -1.297550 4 H d 2 43 1.213702 1 C f 0 + + Vector 54 Occ=0.000000D+00 E= 1.082476D+00 Symmetry=b1 + MO Center= -1.3D-15, 4.2D-15, -2.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.177610 2 O px 31 1.904466 1 C d 1 + 77 1.337669 2 O d 1 44 1.172175 1 C f 1 + 26 1.074920 1 C d 1 12 -0.918053 1 C px + 103 -0.915471 3 H px 126 -0.915471 4 H px + 61 0.668522 2 O px 55 -0.536340 2 O px + + Vector 55 Occ=0.000000D+00 E= 1.099413D+00 Symmetry=a2 + MO Center= 1.7D-15, -2.2D-14, -9.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 1.339659 3 H d -2 134 1.339659 4 H d -2 + 100 -0.852400 3 H px 123 0.852400 4 H px + 41 -0.810565 1 C f -2 103 -0.788981 3 H px + 126 0.788981 4 H px 74 0.555389 2 O d -2 + 28 0.181936 1 C d -2 114 -0.111144 3 H d 1 + + Vector 56 Occ=0.000000D+00 E= 1.101866D+00 Symmetry=b2 + MO Center= -1.9D-15, 1.0D-12, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 8.398287 3 H s 118 -8.398287 4 H s + 13 -6.113540 1 C py 29 4.833593 1 C d -1 + 94 2.079171 3 H s 117 -2.079171 4 H s + 104 -1.433780 3 H py 127 -1.433780 4 H py + 105 -1.339601 3 H pz 128 1.339601 4 H pz + + Vector 57 Occ=0.000000D+00 E= 1.259160D+00 Symmetry=b1 + MO Center= -8.5D-16, 2.2D-13, -6.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.399203 1 C px 58 -1.864636 2 O px + 9 1.430476 1 C px 77 -1.154110 2 O d 1 + 26 -0.821735 1 C d 1 46 -0.730975 1 C f 3 + 111 0.646545 3 H d -2 134 -0.646545 4 H d -2 + 103 -0.606283 3 H px 126 -0.606283 4 H px + + Vector 58 Occ=0.000000D+00 E= 1.265266D+00 Symmetry=a1 + MO Center= 2.9D-16, -1.1D-13, -2.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 4.993081 1 C d 0 60 -4.532212 2 O pz + 11 -3.582476 1 C pz 95 3.247810 3 H s + 118 3.247810 4 H s 94 -3.186841 3 H s + 117 -3.186841 4 H s 105 2.981606 3 H pz + 128 2.981606 4 H pz 32 2.583456 1 C d 2 + + Vector 59 Occ=0.000000D+00 E= 1.304757D+00 Symmetry=b2 + MO Center= -7.3D-17, 7.5D-13, -1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 11.992869 1 C py 95 -8.975190 3 H s + 118 8.975190 4 H s 59 -7.256538 2 O py + 75 3.267514 2 O d -1 24 2.597563 1 C d -1 + 105 -2.192797 3 H pz 128 2.192797 4 H pz + 42 1.839965 1 C f -1 104 1.468239 3 H py + + Vector 60 Occ=0.000000D+00 E= 1.370381D+00 Symmetry=a1 + MO Center= 2.5D-16, 1.4D-13, -7.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.888851 1 C s 50 -4.380599 2 O s + 51 -3.596673 2 O s 5 2.331153 1 C s + 43 1.326494 1 C f 0 60 1.264987 2 O pz + 30 1.245300 1 C d 0 105 1.240256 3 H pz + 128 1.240256 4 H pz 113 1.057181 3 H d 0 + + Vector 61 Occ=0.000000D+00 E= 1.389284D+00 Symmetry=b1 + MO Center= 7.8D-17, -4.4D-15, -5.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.860420 1 C px 58 -3.469263 2 O px + 77 -1.787976 2 O d 1 26 -1.701908 1 C d 1 + 9 1.353563 1 C px 46 1.297269 1 C f 3 + 100 -0.961516 3 H px 123 -0.961516 4 H px + 61 -0.927338 2 O px 103 -0.902675 3 H px + + Vector 62 Occ=0.000000D+00 E= 1.457585D+00 Symmetry=a1 + MO Center= -1.5D-17, -5.0D-13, -2.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -6.500059 2 O s 14 5.965936 1 C pz + 51 -5.125367 2 O s 95 4.520492 3 H s + 118 4.520492 4 H s 60 2.254750 2 O pz + 43 1.910767 1 C f 0 11 1.814284 1 C pz + 63 1.351780 2 O pz 32 1.229135 1 C d 2 + + Vector 63 Occ=0.000000D+00 E= 1.477126D+00 Symmetry=b2 + MO Center= -1.7D-15, -4.5D-13, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 12.393718 1 C py 95 -11.920945 3 H s + 118 11.920945 4 H s 59 -5.737268 2 O py + 104 3.181515 3 H py 127 3.181515 4 H py + 75 2.466355 2 O d -1 105 -1.775825 3 H pz + 128 1.775825 4 H pz 42 1.490429 1 C f -1 + + Vector 64 Occ=0.000000D+00 E= 1.512884D+00 Symmetry=a2 + MO Center= 3.2D-15, -2.6D-14, -4.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.321481 1 C f -2 28 1.658272 1 C d -2 + 74 -1.616015 2 O d -2 103 -1.532339 3 H px + 126 1.532339 4 H px 114 1.079754 3 H d 1 + 137 -1.079754 4 H d 1 23 0.815626 1 C d -2 + 100 0.453063 3 H px 123 -0.453063 4 H px + + Vector 65 Occ=0.000000D+00 E= 1.572008D+00 Symmetry=b2 + MO Center= -1.5D-15, 1.6D-12, -5.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 24.943684 1 C py 95 -24.543151 3 H s + 118 24.543151 4 H s 94 -5.929033 3 H s + 117 5.929033 4 H s 104 4.165950 3 H py + 127 4.165950 4 H py 105 -3.505035 3 H pz + 128 3.505035 4 H pz 29 -3.168890 1 C d -1 + + Vector 66 Occ=0.000000D+00 E= 1.597990D+00 Symmetry=a1 + MO Center= 7.0D-19, -7.6D-13, -4.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 21.904208 1 C s 14 -11.000956 1 C pz + 95 -10.861552 3 H s 118 -10.861552 4 H s + 94 -4.634675 3 H s 117 -4.634675 4 H s + 60 4.406795 2 O pz 30 -3.809793 1 C d 0 + 51 3.737957 2 O s 32 -2.655862 1 C d 2 + + Vector 67 Occ=0.000000D+00 E= 1.627578D+00 Symmetry=b1 + MO Center= -1.4D-17, 1.5D-14, -6.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.081351 1 C px 44 -1.855532 1 C f 1 + 26 1.424664 1 C d 1 31 1.332775 1 C d 1 + 103 -1.235262 3 H px 111 1.231552 3 H d -2 + 126 -1.235262 4 H px 134 -1.231552 4 H d -2 + 100 -0.748595 3 H px 123 -0.748595 4 H px + + Vector 68 Occ=0.000000D+00 E= 1.707042D+00 Symmetry=a1 + MO Center= -5.2D-17, 3.6D-13, -4.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 33.973177 1 C s 50 -9.531335 2 O s + 94 -8.967840 3 H s 117 -8.967840 4 H s + 95 -8.821674 3 H s 118 -8.821674 4 H s + 5 5.821807 1 C s 51 -4.834807 2 O s + 27 -4.611302 1 C d 2 60 2.339611 2 O pz + + Vector 69 Occ=0.000000D+00 E= 1.730310D+00 Symmetry=b2 + MO Center= -2.6D-17, 3.4D-13, -5.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -6.498162 3 H s 118 6.498162 4 H s + 13 6.146130 1 C py 24 -3.290392 1 C d -1 + 94 -3.150692 3 H s 117 3.150692 4 H s + 29 -2.819667 1 C d -1 104 1.330130 3 H py + 127 1.330130 4 H py 102 0.999908 3 H pz + + Vector 70 Occ=0.000000D+00 E= 1.835186D+00 Symmetry=b1 + MO Center= -8.7D-18, 8.4D-13, -3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.929972 2 O px 26 2.863539 1 C d 1 + 100 -1.976623 3 H px 123 -1.976623 4 H px + 77 1.642660 2 O d 1 44 1.450220 1 C f 1 + 46 1.355131 1 C f 3 103 -1.006474 3 H px + 126 -1.006474 4 H px 114 0.974752 3 H d 1 + + Vector 71 Occ=0.000000D+00 E= 1.963691D+00 Symmetry=b2 + MO Center= 6.1D-17, 3.4D-13, -6.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.525066 3 H s 117 -7.525066 4 H s + 95 6.841476 3 H s 118 -6.841476 4 H s + 10 -6.200470 1 C py 24 5.808561 1 C d -1 + 101 -5.021485 3 H py 124 -5.021485 4 H py + 104 -2.694739 3 H py 127 -2.694739 4 H py + + Vector 72 Occ=0.000000D+00 E= 2.006215D+00 Symmetry=a2 + MO Center= 3.7D-16, -7.7D-13, -9.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 3.659004 1 C d -2 100 -3.450367 3 H px + 123 3.450367 4 H px 41 -2.320780 1 C f -2 + 103 -1.394333 3 H px 111 1.399726 3 H d -2 + 126 1.394333 4 H px 134 1.399726 4 H d -2 + 28 0.723089 1 C d -2 114 0.577851 3 H d 1 + + Vector 73 Occ=0.000000D+00 E= 2.033009D+00 Symmetry=a1 + MO Center= 1.2D-16, -5.1D-15, -7.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.976542 2 O s 50 4.332531 2 O s + 4 -4.305749 1 C s 30 -3.288823 1 C d 0 + 25 -3.122701 1 C d 0 5 -3.031718 1 C s + 104 -2.099469 3 H py 127 2.099469 4 H py + 32 -2.015668 1 C d 2 105 -1.904661 3 H pz + + Vector 74 Occ=0.000000D+00 E= 2.097301D+00 Symmetry=a1 + MO Center= 2.1D-17, 1.1D-12, -6.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.231755 1 C s 95 -7.848762 3 H s + 118 -7.848762 4 H s 50 6.962940 2 O s + 94 -5.719602 3 H s 117 -5.719602 4 H s + 51 5.040737 2 O s 14 -4.165202 1 C pz + 11 -4.064405 1 C pz 25 -3.641744 1 C d 0 + + Vector 75 Occ=0.000000D+00 E= 2.180113D+00 Symmetry=b2 + MO Center= 1.7D-16, -1.3D-12, -6.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 15.053165 1 C py 95 -13.231472 3 H s + 118 13.231472 4 H s 59 -7.167003 2 O py + 42 6.175618 1 C f -1 102 4.410692 3 H pz + 125 -4.410692 4 H pz 104 2.992782 3 H py + 127 2.992782 4 H py 75 2.409751 2 O d -1 + + Vector 76 Occ=0.000000D+00 E= 2.286761D+00 Symmetry=b1 + MO Center= -8.8D-18, -7.6D-15, 5.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.070631 2 O f 3 46 -0.852697 1 C f 3 + 77 -0.472334 2 O d 1 9 0.469510 1 C px + 72 0.406687 2 O d 1 100 0.392757 3 H px + 123 0.392757 4 H px 6 -0.250206 1 C px + 111 0.239918 3 H d -2 134 -0.239918 4 H d -2 + + Vector 77 Occ=0.000000D+00 E= 2.321849D+00 Symmetry=b2 + MO Center= -3.6D-15, 4.9D-13, 2.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.006266 1 C f -1 59 -2.649498 2 O py + 102 2.242244 3 H pz 125 -2.242244 4 H pz + 40 1.511938 1 C f -3 13 1.456870 1 C py + 86 -1.107302 2 O f -3 101 1.080457 3 H py + 124 1.080457 4 H py 75 0.810520 2 O d -1 + + Vector 78 Occ=0.000000D+00 E= 2.340628D+00 Symmetry=a1 + MO Center= 2.3D-17, -3.8D-13, 3.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.702656 1 C s 94 -2.363939 3 H s + 117 -2.363939 4 H s 60 -2.240544 2 O pz + 11 -1.781829 1 C pz 27 -1.312248 1 C d 2 + 95 -1.190424 3 H s 118 -1.190424 4 H s + 102 -1.167444 3 H pz 125 -1.167444 4 H pz + + Vector 79 Occ=0.000000D+00 E= 2.343987D+00 Symmetry=a2 + MO Center= 3.5D-15, 1.2D-15, 6.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.267053 2 O d -2 28 0.972141 1 C d -2 + 74 -0.941422 2 O d -2 103 -0.705979 3 H px + 126 0.705979 4 H px 87 0.370419 2 O f -2 + 41 -0.312318 1 C f -2 114 -0.123857 3 H d 1 + 137 0.123857 4 H d 1 34 0.123078 1 C f -2 + + Vector 80 Occ=0.000000D+00 E= 2.489757D+00 Symmetry=b1 + MO Center= -2.3D-17, -1.4D-14, 7.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.224785 1 C px 90 1.049105 2 O f 1 + 12 1.028959 1 C px 44 1.027695 1 C f 1 + 77 -0.938159 2 O d 1 46 0.879621 1 C f 3 + 100 -0.830614 3 H px 123 -0.830614 4 H px + 72 0.789104 2 O d 1 26 0.678997 1 C d 1 + + Vector 81 Occ=0.000000D+00 E= 2.497612D+00 Symmetry=a1 + MO Center= -6.2D-17, 1.6D-13, 9.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 5.771782 2 O s 14 -4.560702 1 C pz + 51 4.085481 2 O s 4 -3.260137 1 C s + 25 -1.920904 1 C d 0 95 -1.631334 3 H s + 118 -1.631334 4 H s 30 -1.550928 1 C d 0 + 76 -1.540657 2 O d 0 5 -1.485946 1 C s + + Vector 82 Occ=0.000000D+00 E= 2.559867D+00 Symmetry=b2 + MO Center= 5.9D-18, -2.2D-13, 5.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 4.818826 3 H s 118 -4.818826 4 H s + 94 4.464555 3 H s 117 -4.464555 4 H s + 10 -4.296521 1 C py 13 -3.096858 1 C py + 29 2.459606 1 C d -1 24 2.371103 1 C d -1 + 42 1.932200 1 C f -1 102 1.653544 3 H pz + + Vector 83 Occ=0.000000D+00 E= 2.604904D+00 Symmetry=a1 + MO Center= -2.5D-18, 4.1D-15, 3.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.483916 1 C s 95 -2.377839 3 H s + 118 -2.377839 4 H s 94 -2.050978 3 H s + 117 -2.050978 4 H s 25 1.825908 1 C d 0 + 50 -1.812876 2 O s 43 1.192934 1 C f 0 + 32 -1.146678 1 C d 2 91 -1.081985 2 O f 2 + + Vector 84 Occ=0.000000D+00 E= 2.715606D+00 Symmetry=b1 + MO Center= 7.1D-21, -1.6D-13, -1.4D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.177107 1 C d 1 58 3.169721 2 O px + 77 1.458266 2 O d 1 100 -1.290883 3 H px + 123 -1.290883 4 H px 90 -1.195491 2 O f 1 + 72 1.084657 2 O d 1 46 0.918882 1 C f 3 + 103 -0.734428 3 H px 126 -0.734428 4 H px + + Vector 85 Occ=0.000000D+00 E= 2.782755D+00 Symmetry=a2 + MO Center= 6.1D-17, -9.5D-15, 4.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.893387 1 C f -2 87 1.667784 2 O f -2 + 74 -1.385787 2 O d -2 23 1.370416 1 C d -2 + 28 0.809764 1 C d -2 103 -0.603892 3 H px + 126 0.603892 4 H px 114 0.596137 3 H d 1 + 137 -0.596137 4 H d 1 69 -0.466822 2 O d -2 + + Vector 86 Occ=0.000000D+00 E= 2.807753D+00 Symmetry=a1 + MO Center= 2.3D-17, 1.3D-13, -1.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -6.873116 2 O s 11 6.313799 1 C pz + 60 5.389048 2 O pz 14 5.180231 1 C pz + 51 -5.020304 2 O s 94 4.286460 3 H s + 117 4.286460 4 H s 95 2.023826 3 H s + 118 2.023826 4 H s 101 -1.892631 3 H py + + Vector 87 Occ=0.000000D+00 E= 2.919188D+00 Symmetry=b2 + MO Center= -7.4D-17, -3.5D-13, -7.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.472274 3 H s 117 -5.472274 4 H s + 24 5.017349 1 C d -1 59 -4.317321 2 O py + 95 4.162764 3 H s 118 -4.162764 4 H s + 29 2.730407 1 C d -1 75 2.084998 2 O d -1 + 101 -1.808210 3 H py 124 -1.808210 4 H py + + Vector 88 Occ=0.000000D+00 E= 2.927777D+00 Symmetry=a1 + MO Center= -2.8D-18, -4.9D-15, 3.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 7.234501 2 O s 11 -5.537810 1 C pz + 60 -5.296173 2 O pz 51 3.750470 2 O s + 94 -3.423619 3 H s 117 -3.423619 4 H s + 27 -3.034696 1 C d 2 25 -2.959868 1 C d 0 + 14 -2.146975 1 C pz 102 -2.145382 3 H pz + + Vector 89 Occ=0.000000D+00 E= 3.066390D+00 Symmetry=b2 + MO Center= 3.0D-16, 4.7D-13, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -4.074926 2 O py 24 3.841293 1 C d -1 + 13 3.456690 1 C py 95 -2.759550 3 H s + 118 2.759550 4 H s 10 2.210715 1 C py + 75 1.700473 2 O d -1 70 1.315048 2 O d -1 + 105 -1.285311 3 H pz 128 1.285311 4 H pz + + Vector 90 Occ=0.000000D+00 E= 3.077706D+00 Symmetry=b1 + MO Center= 1.7D-21, 6.3D-14, -2.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.785708 2 O px 9 -4.070771 1 C px + 12 -3.499951 1 C px 26 2.593508 1 C d 1 + 77 2.286472 2 O d 1 6 1.102644 1 C px + 44 1.045825 1 C f 1 72 1.028153 2 O d 1 + 90 -1.010457 2 O f 1 31 0.823930 1 C d 1 + + Vector 91 Occ=0.000000D+00 E= 3.145083D+00 Symmetry=a1 + MO Center= 2.0D-18, 1.4D-13, -7.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.853873 1 C s 60 3.295898 2 O pz + 50 -2.672618 2 O s 95 -2.392461 3 H s + 118 -2.392461 4 H s 11 2.347633 1 C pz + 43 -1.564336 1 C f 0 30 -1.393415 1 C d 0 + 5 1.349409 1 C s 2 1.340056 1 C s + + Vector 92 Occ=0.000000D+00 E= 3.186485D+00 Symmetry=a2 + MO Center= -9.8D-16, -3.1D-14, -7.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.205460 1 C d -2 18 -0.914743 1 C d -2 + 28 -0.384500 1 C d -2 41 -0.331497 1 C f -2 + 97 -0.276677 3 H px 120 0.276677 4 H px + 100 -0.245116 3 H px 123 0.245116 4 H px + 34 0.233416 1 C f -2 106 0.231260 3 H d -2 + + Vector 93 Occ=0.000000D+00 E= 3.412299D+00 Symmetry=b1 + MO Center= -2.1D-22, 1.9D-14, -6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.712400 1 C f 3 12 0.633135 1 C px + 100 -0.559828 3 H px 123 -0.559828 4 H px + 9 0.535354 1 C px 21 0.476892 1 C d 1 + 37 -0.475159 1 C f 1 90 -0.452601 2 O f 1 + 111 0.396539 3 H d -2 134 -0.396539 4 H d -2 + + Vector 94 Occ=0.000000D+00 E= 3.442442D+00 Symmetry=a1 + MO Center= -5.8D-18, 7.5D-15, -4.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.890189 1 C s 11 -2.488619 1 C pz + 94 -2.273661 3 H s 117 -2.273661 4 H s + 14 -2.162594 1 C pz 95 -1.794629 3 H s + 118 -1.794629 4 H s 50 1.609421 2 O s + 60 -1.405392 2 O pz 51 1.261884 2 O s + + Vector 95 Occ=0.000000D+00 E= 3.528587D+00 Symmetry=b1 + MO Center= -6.2D-16, -1.2D-13, -7.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.682446 1 C d 1 39 0.712871 1 C f 3 + 37 0.702783 1 C f 1 58 0.693195 2 O px + 100 -0.553906 3 H px 123 -0.553906 4 H px + 21 -0.512973 1 C d 1 44 -0.494520 1 C f 1 + 77 0.461057 2 O d 1 111 0.433487 3 H d -2 + + Vector 96 Occ=0.000000D+00 E= 3.565569D+00 Symmetry=b2 + MO Center= -1.3D-16, -3.7D-14, -6.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.315534 1 C py 95 -7.265999 3 H s + 118 7.265999 4 H s 94 -4.612094 3 H s + 117 4.612094 4 H s 10 3.617307 1 C py + 24 -3.162760 1 C d -1 29 -1.820281 1 C d -1 + 102 -1.403393 3 H pz 125 1.403393 4 H pz + + Vector 97 Occ=0.000000D+00 E= 3.627843D+00 Symmetry=a2 + MO Center= -1.6D-15, 9.7D-14, -6.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.360250 1 C d -2 34 -0.970720 1 C f -2 + 100 -0.912733 3 H px 123 0.912733 4 H px + 111 0.552904 3 H d -2 134 0.552904 4 H d -2 + 18 -0.485337 1 C d -2 109 0.397672 3 H d 1 + 132 -0.397672 4 H d 1 103 -0.258448 3 H px + + Vector 98 Occ=0.000000D+00 E= 3.660175D+00 Symmetry=a1 + MO Center= 1.8D-16, -1.6D-12, -6.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 17.637876 1 C s 95 -5.730149 3 H s + 118 -5.730149 4 H s 94 -4.393450 3 H s + 117 -4.393450 4 H s 14 -3.815300 1 C pz + 50 -3.183398 2 O s 27 -3.154550 1 C d 2 + 60 2.703702 2 O pz 5 2.092968 1 C s + + Vector 99 Occ=0.000000D+00 E= 3.700051D+00 Symmetry=b2 + MO Center= 2.0D-15, 9.5D-13, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -15.287267 3 H s 118 15.287267 4 H s + 13 15.187993 1 C py 94 -7.311974 3 H s + 117 7.311974 4 H s 10 7.096955 1 C py + 59 -3.823520 2 O py 104 3.384714 3 H py + 127 3.384714 4 H py 101 2.814854 3 H py + + Vector 100 Occ=0.000000D+00 E= 3.898819D+00 Symmetry=a1 + MO Center= 1.5D-18, 1.2D-14, -8.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.238249 1 C s 94 -2.768998 3 H s + 117 -2.768998 4 H s 27 -1.689476 1 C d 2 + 50 -1.419753 2 O s 3 -1.008092 1 C s + 43 0.913238 1 C f 0 45 0.886889 1 C f 2 + 95 -0.763096 3 H s 118 -0.763096 4 H s + + Vector 101 Occ=0.000000D+00 E= 3.955427D+00 Symmetry=b2 + MO Center= -8.1D-16, 3.8D-13, -6.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 6.832921 1 C py 10 -4.683015 1 C py + 59 -4.203492 2 O py 95 -4.038979 3 H s + 118 4.038979 4 H s 94 3.488055 3 H s + 117 -3.488055 4 H s 24 3.005800 1 C d -1 + 101 -2.494314 3 H py 124 -2.494314 4 H py + + Vector 102 Occ=0.000000D+00 E= 4.055078D+00 Symmetry=b1 + MO Center= 5.6D-22, -5.1D-15, -2.5D-03, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.662480 1 C px 21 -0.955397 1 C d 1 + 90 0.828959 2 O f 1 44 0.816464 1 C f 1 + 72 -0.775996 2 O d 1 55 0.742726 2 O px + 58 -0.727053 2 O px 37 -0.720607 1 C f 1 + 52 -0.659491 2 O px 100 -0.459255 3 H px + + Vector 103 Occ=0.000000D+00 E= 4.119099D+00 Symmetry=b2 + MO Center= 5.2D-15, 3.6D-13, -7.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -6.043048 3 H s 118 6.043048 4 H s + 10 5.974569 1 C py 94 -5.754038 3 H s + 117 5.754038 4 H s 13 5.283628 1 C py + 24 -3.185159 1 C d -1 101 2.313200 3 H py + 124 2.313200 4 H py 104 1.747520 3 H py + + Vector 104 Occ=0.000000D+00 E= 4.160051D+00 Symmetry=a1 + MO Center= -3.0D-17, -5.0D-13, -5.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.552865 1 C s 11 -3.975292 1 C pz + 94 -3.227922 3 H s 117 -3.227922 4 H s + 95 -2.078510 3 H s 118 -2.078510 4 H s + 14 -1.663223 1 C pz 60 -1.627425 2 O pz + 30 1.415563 1 C d 0 101 1.407333 3 H py + + Vector 105 Occ=0.000000D+00 E= 4.164339D+00 Symmetry=a2 + MO Center= -4.1D-15, -5.3D-14, -7.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.966238 3 H px 123 -0.966238 4 H px + 23 -0.804523 1 C d -2 34 0.723600 1 C f -2 + 109 0.570218 3 H d 1 132 -0.570218 4 H d 1 + 103 0.560313 3 H px 126 -0.560313 4 H px + 87 0.528539 2 O f -2 41 0.483091 1 C f -2 + + Vector 106 Occ=0.000000D+00 E= 4.221164D+00 Symmetry=b2 + MO Center= 2.6D-16, 1.8D-12, -4.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.826528 1 C py 94 -5.197536 3 H s + 117 5.197536 4 H s 101 2.920388 3 H py + 124 2.920388 4 H py 24 -2.833940 1 C d -1 + 95 -2.166363 3 H s 118 2.166363 4 H s + 102 -1.591696 3 H pz 125 1.591696 4 H pz + + Vector 107 Occ=0.000000D+00 E= 4.246079D+00 Symmetry=a1 + MO Center= -2.6D-18, -1.7D-12, -1.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.292179 1 C pz 50 -3.636828 2 O s + 25 3.126871 1 C d 0 60 -2.993817 2 O pz + 51 -2.842723 2 O s 30 2.711771 1 C d 0 + 95 2.417681 3 H s 118 2.417681 4 H s + 4 2.390715 1 C s 76 1.863278 2 O d 0 + + Vector 108 Occ=0.000000D+00 E= 4.365666D+00 Symmetry=b1 + MO Center= -2.8D-19, 9.4D-14, -8.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.790344 1 C d 1 31 0.781829 1 C d 1 + 12 0.772430 1 C px 37 0.736810 1 C f 1 + 58 0.713430 2 O px 100 -0.587851 3 H px + 123 -0.587851 4 H px 109 0.578903 3 H d 1 + 132 0.578903 4 H d 1 103 -0.551896 3 H px + + Vector 109 Occ=0.000000D+00 E= 4.584642D+00 Symmetry=a1 + MO Center= 4.5D-18, 2.0D-14, -6.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.638404 1 C pz 50 -2.763283 2 O s + 51 -1.820150 2 O s 11 1.774491 1 C pz + 95 1.430374 3 H s 118 1.430374 4 H s + 57 1.254354 2 O pz 30 1.040581 1 C d 0 + 76 0.986566 2 O d 0 36 0.860218 1 C f 0 + + Vector 110 Occ=0.000000D+00 E= 4.649157D+00 Symmetry=b1 + MO Center= -5.3D-20, 1.8D-12, -1.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 -2.035266 3 H px 123 -2.035266 4 H px + 9 1.850889 1 C px 12 1.718966 1 C px + 26 1.151375 1 C d 1 46 1.059335 1 C f 3 + 97 0.910583 3 H px 120 0.910583 4 H px + 103 -0.588866 3 H px 126 -0.588866 4 H px + + Vector 111 Occ=0.000000D+00 E= 4.689802D+00 Symmetry=a2 + MO Center= -6.7D-18, -1.7D-12, -1.1D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.508900 3 H px 123 -2.508900 4 H px + 23 -2.255168 1 C d -2 41 1.190668 1 C f -2 + 97 -0.876690 3 H px 120 0.876690 4 H px + 111 -0.650892 3 H d -2 134 -0.650892 4 H d -2 + 106 -0.501813 3 H d -2 129 -0.501813 4 H d -2 + + Vector 112 Occ=0.000000D+00 E= 4.769831D+00 Symmetry=a1 + MO Center= -5.8D-19, -1.1D-15, -8.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 4.719383 2 O s 4 -4.056192 1 C s + 25 -3.987880 1 C d 0 11 -2.442420 1 C pz + 51 2.352065 2 O s 102 -2.197178 3 H pz + 125 -2.197178 4 H pz 27 -1.747812 1 C d 2 + 5 -1.694899 1 C s 60 -1.583914 2 O pz + + Vector 113 Occ=0.000000D+00 E= 5.033899D+00 Symmetry=b1 + MO Center= -6.1D-20, 3.9D-14, -6.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.331744 1 C px 55 -1.001825 2 O px + 39 0.908800 1 C f 3 58 -0.851569 2 O px + 72 -0.766201 2 O d 1 37 -0.723580 1 C f 1 + 106 0.723227 3 H d -2 129 -0.723227 4 H d -2 + 77 -0.613310 2 O d 1 26 -0.594400 1 C d 1 + + Vector 114 Occ=0.000000D+00 E= 5.049464D+00 Symmetry=b2 + MO Center= 1.1D-17, 5.1D-14, -2.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.827442 1 C py 95 -2.825301 3 H s + 118 2.825301 4 H s 10 2.469133 1 C py + 42 2.424511 1 C f -1 59 -2.175507 2 O py + 94 -1.833426 3 H s 117 1.833426 4 H s + 101 1.669734 3 H py 124 1.669734 4 H py + + Vector 115 Occ=0.000000D+00 E= 5.107681D+00 Symmetry=b2 + MO Center= 2.3D-17, 7.3D-13, -9.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.677989 3 H pz 125 3.677989 4 H pz + 10 3.557230 1 C py 42 -2.985619 1 C f -1 + 24 1.784778 1 C d -1 59 1.225824 2 O py + 101 -1.005956 3 H py 124 -1.005956 4 H py + 13 -0.842238 1 C py 40 -0.823773 1 C f -3 + + Vector 116 Occ=0.000000D+00 E= 5.157689D+00 Symmetry=b1 + MO Center= 1.2D-20, 1.9D-14, -5.8D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.111874 1 C d 1 55 1.631190 2 O px + 58 1.624915 2 O px 72 1.200261 2 O d 1 + 9 -1.053259 1 C px 77 0.997515 2 O d 1 + 37 0.891840 1 C f 1 90 -0.891051 2 O f 1 + 52 -0.833775 2 O px 100 -0.733446 3 H px + + Vector 117 Occ=0.000000D+00 E= 5.252521D+00 Symmetry=a2 + MO Center= 7.5D-18, -9.4D-14, -8.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.120239 1 C f -2 106 -0.824506 3 H d -2 + 129 -0.824506 4 H d -2 18 -0.744686 1 C d -2 + 97 0.524961 3 H px 120 -0.524961 4 H px + 103 -0.409451 3 H px 126 0.409451 4 H px + 87 0.353246 2 O f -2 28 0.350629 1 C d -2 + + Vector 118 Occ=0.000000D+00 E= 5.290697D+00 Symmetry=a1 + MO Center= -2.5D-18, -5.7D-13, -9.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.216472 1 C d 0 102 1.862693 3 H pz + 125 1.862693 4 H pz 27 1.694433 1 C d 2 + 11 -1.417784 1 C pz 14 -1.325550 1 C pz + 101 0.871121 3 H py 124 -0.871121 4 H py + 110 0.713938 3 H d 2 133 0.713938 4 H d 2 + + Vector 119 Occ=0.000000D+00 E= 5.332964D+00 Symmetry=b2 + MO Center= 7.5D-18, -4.3D-14, -9.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 2.628251 3 H s 118 -2.628251 4 H s + 101 -2.378313 3 H py 124 -2.378313 4 H py + 94 1.708613 3 H s 117 -1.708613 4 H s + 13 -1.484622 1 C py 42 -1.406189 1 C f -1 + 10 -1.227198 1 C py 59 1.022167 2 O py + + Vector 120 Occ=0.000000D+00 E= 5.390472D+00 Symmetry=a1 + MO Center= -6.7D-19, -1.1D-14, -6.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.941185 1 C s 95 -1.941025 3 H s + 118 -1.941025 4 H s 11 -1.594400 1 C pz + 50 1.451591 2 O s 57 -1.249722 2 O pz + 14 -1.093835 1 C pz 3 -0.982436 1 C s + 22 0.844369 1 C d 2 45 0.719982 1 C f 2 + + Vector 121 Occ=0.000000D+00 E= 5.896726D+00 Symmetry=a1 + MO Center= 1.8D-18, -1.7D-14, -6.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.242159 2 O s 11 -4.889004 1 C pz + 51 2.819320 2 O s 95 -2.660037 3 H s + 118 -2.660037 4 H s 60 -2.602301 2 O pz + 94 -2.603077 3 H s 117 -2.603077 4 H s + 14 -2.412819 1 C pz 101 2.174898 3 H py + + Vector 122 Occ=0.000000D+00 E= 6.137447D+00 Symmetry=b2 + MO Center= 8.5D-18, -3.4D-14, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.289332 3 H s 117 -6.289332 4 H s + 10 -5.137055 1 C py 24 4.239288 1 C d -1 + 59 -3.606324 2 O py 102 2.815152 3 H pz + 125 -2.815152 4 H pz 95 2.442271 3 H s + 118 -2.442271 4 H s 101 -2.103009 3 H py + + Vector 123 Occ=0.000000D+00 E= 6.233951D+00 Symmetry=a1 + MO Center= 1.5D-19, 4.4D-13, 1.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 9.416225 2 O s 11 -8.227310 1 C pz + 94 -5.201491 3 H s 117 -5.201491 4 H s + 60 -5.069529 2 O pz 51 4.761096 2 O s + 14 -4.310117 1 C pz 57 -2.851268 2 O pz + 95 -2.551471 3 H s 118 -2.551471 4 H s + + Vector 124 Occ=0.000000D+00 E= 6.502494D+00 Symmetry=b2 + MO Center= -9.9D-18, -3.0D-13, -6.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.626916 1 C py 94 -9.836128 3 H s + 117 9.836128 4 H s 95 -9.621566 3 H s + 118 9.621566 4 H s 13 8.845187 1 C py + 101 4.126982 3 H py 124 4.126982 4 H py + 24 -3.485927 1 C d -1 104 2.275496 3 H py + + Vector 125 Occ=0.000000D+00 E= 6.598309D+00 Symmetry=b1 + MO Center= -1.3D-18, -1.4D-15, 6.7D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.215239 2 O f 3 92 -0.665157 2 O f 3 + 46 0.406748 1 C f 3 100 -0.337026 3 H px + 123 -0.337026 4 H px 26 0.242030 1 C d 1 + 12 0.238049 1 C px 9 0.181052 1 C px + 55 0.108637 2 O px 44 0.105958 1 C f 1 + + Vector 126 Occ=0.000000D+00 E= 6.618321D+00 Symmetry=b2 + MO Center= -4.1D-18, -7.1D-14, 4.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.406181 1 C py 94 -3.794314 3 H s + 117 3.794314 4 H s 95 -2.850610 3 H s + 118 2.850610 4 H s 13 2.636534 1 C py + 101 1.935749 3 H py 124 1.935749 4 H py + 24 -1.214160 1 C d -1 79 1.120069 2 O f -3 + + Vector 127 Occ=0.000000D+00 E= 6.915183D+00 Symmetry=a2 + MO Center= -7.8D-17, -2.9D-17, 6.7D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.275097 2 O f -2 87 -0.936055 2 O f -2 + 41 -0.837409 1 C f -2 74 0.719911 2 O d -2 + 23 -0.470322 1 C d -2 28 -0.376649 1 C d -2 + 34 0.316202 1 C f -2 103 0.224041 3 H px + 126 -0.224041 4 H px 100 -0.217614 3 H px + + Vector 128 Occ=0.000000D+00 E= 6.947845D+00 Symmetry=a1 + MO Center= 2.8D-18, 1.1D-14, 5.4D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.145137 2 O s 11 -1.532136 1 C pz + 84 1.226318 2 O f 2 51 1.213936 2 O s + 27 -0.940052 1 C d 2 60 -0.906092 2 O pz + 4 -0.889663 1 C s 91 -0.845571 2 O f 2 + 94 -0.672330 3 H s 117 -0.672330 4 H s + + Vector 129 Occ=0.000000D+00 E= 7.088621D+00 Symmetry=b1 + MO Center= -6.6D-18, -4.3D-15, 5.6D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.306572 2 O f 1 58 1.101434 2 O px + 77 0.713017 2 O d 1 90 -0.703678 2 O f 1 + 26 0.613239 1 C d 1 37 -0.530565 1 C f 1 + 12 -0.489495 1 C px 21 -0.422120 1 C d 1 + 55 -0.374182 2 O px 44 0.307514 1 C f 1 + + Vector 130 Occ=0.000000D+00 E= 7.190399D+00 Symmetry=a2 + MO Center= 2.3D-18, 4.6D-15, 6.3D-01, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.221788 2 O d -2 69 -0.975328 2 O d -2 + 41 0.419623 1 C f -2 28 -0.358895 1 C d -2 + 103 0.299128 3 H px 126 -0.299128 4 H px + 87 0.267007 2 O f -2 100 0.207743 3 H px + 123 -0.207743 4 H px 74 0.197745 2 O d -2 + + Vector 131 Occ=0.000000D+00 E= 7.205477D+00 Symmetry=a1 + MO Center= 5.4D-18, -6.0D-16, 6.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.024732 2 O s 11 -1.928534 1 C pz + 51 1.587424 2 O s 60 -1.565913 2 O pz + 94 -1.122591 3 H s 117 -1.122591 4 H s + 68 -1.045349 2 O d 2 57 -1.006717 2 O pz + 25 -0.988345 1 C d 0 5 -0.974395 1 C s + + Vector 132 Occ=0.000000D+00 E= 7.411203D+00 Symmetry=a1 + MO Center= -7.3D-19, 6.3D-15, 5.6D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.656645 1 C s 14 -3.046791 1 C pz + 50 3.017573 2 O s 11 -2.686204 1 C pz + 95 -2.327001 3 H s 118 -2.327001 4 H s + 94 -2.045813 3 H s 117 -2.045813 4 H s + 51 1.858848 2 O s 57 -1.556260 2 O pz + + Vector 133 Occ=0.000000D+00 E= 7.525186D+00 Symmetry=b1 + MO Center= 3.6D-18, -6.6D-16, 6.6D-01, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.984456 2 O px 72 1.691064 2 O d 1 + 26 1.623362 1 C d 1 9 -1.354335 1 C px + 67 -1.278341 2 O d 1 55 0.645480 2 O px + 12 -0.587793 1 C px 77 0.589604 2 O d 1 + 90 -0.556576 2 O f 1 44 0.499139 1 C f 1 + + Vector 134 Occ=0.000000D+00 E= 7.687215D+00 Symmetry=b2 + MO Center= -1.7D-17, -1.3D-15, 4.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.741707 2 O d -1 35 1.726702 1 C f -1 + 59 -1.603435 2 O py 56 -1.529275 2 O py + 10 1.506158 1 C py 81 -1.224406 2 O f -1 + 42 1.188191 1 C f -1 13 1.144624 1 C py + 101 0.818757 3 H py 124 0.818757 4 H py + + Vector 135 Occ=0.000000D+00 E= 7.724232D+00 Symmetry=a1 + MO Center= -1.8D-18, -1.7D-14, 6.2D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.912791 2 O s 60 -2.686023 2 O pz + 11 -2.413270 1 C pz 71 1.602082 2 O d 0 + 4 -1.378326 1 C s 66 -1.240512 2 O d 0 + 51 1.162926 2 O s 94 -1.024980 3 H s + 117 -1.024980 4 H s 3 -0.920208 1 C s + + Vector 136 Occ=0.000000D+00 E= 7.770230D+00 Symmetry=b2 + MO Center= -3.0D-18, 1.6D-14, 5.1D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.389028 1 C py 95 -3.366981 3 H s + 118 3.366981 4 H s 59 -3.267823 2 O py + 24 2.355047 1 C d -1 10 1.994951 1 C py + 70 1.380552 2 O d -1 75 1.235477 2 O d -1 + 65 -1.221718 2 O d -1 105 -0.895392 3 H pz + + Vector 137 Occ=0.000000D+00 E= 1.491939D+01 Symmetry=a1 + MO Center= -4.6D-19, 5.3D-16, 3.8D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.627599 1 C s 48 -7.145459 2 O s + 47 -4.494679 2 O s 25 3.789894 1 C d 0 + 57 3.103035 2 O pz 49 2.501797 2 O s + 94 -2.491639 3 H s 117 -2.491639 4 H s + 2 1.967821 1 C s 3 -1.930762 1 C s + + Vector 138 Occ=0.000000D+00 E= 1.642803D+01 Symmetry=a1 + MO Center= 6.5D-19, 1.3D-13, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.748736 1 C s 2 14.782127 1 C s + 1 8.028249 1 C s 94 -6.280772 3 H s + 117 -6.280772 4 H s 95 -6.141758 3 H s + 118 -6.141758 4 H s 60 5.410086 2 O pz + 50 -5.219039 2 O s 101 3.117462 3 H py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13860232 + + moments of inertia (a.u.) + ------------------ + 52.862334133979 0.000000000000 0.000000000000 + 0.000000000000 46.574047797659 0.000000000000 + 0.000000000000 0.000000000000 6.288286336320 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 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 -1.129823 -0.564911 -0.564911 0.000000 + + 2 2 0 0 -8.749095 -4.374548 -4.374548 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -8.481766 -7.360614 -7.360614 6.239463 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -8.981876 -18.467258 -18.467258 27.952640 + + + Task times cpu: 6.5s wall: 6.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + formaldehyde n to pi-star excitation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvtz 14 46 5s4p3d2f + O aug-cc-pvtz 14 46 5s4p3d2f + H aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1 54 + a2 17 + b1 29 + b2 38 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 138 + number of shells: 46 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-08 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + 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. + + Maximum Overlap Method + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 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 + + movecs_read: failing reading from ./form_ground.mos + Duplicating RHF/ROHF vectors for UHF + + Loading old vectors from job with title : + +formaldehyde n to pi-star excitation + + + Swapping beta orbitals 11 8 + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 a1 10 b2 + 11 b1 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 b1 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 b1 + + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.21 26210476 + Stack Space remaining (MW): 26.21 26213140 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -113.6114664265 -1.45D+02 1.34D-03 1.31D-01 7.9 + 1.49D-02 1.14D-01 + d= 0,ls=0.0,diis 2 -113.7347681274 -1.23D-01 5.45D-04 7.38D-02 8.9 + 2.08D-03 9.99D-02 + d= 0,ls=0.0,diis 3 -113.7799885918 -4.52D-02 4.91D-04 9.35D-03 9.9 + 2.46D-03 1.59D-02 + d= 0,ls=0.0,diis 4 -113.8052077177 -2.52D-02 3.07D-04 1.65D-03 11.0 + 1.44D-03 5.90D-03 + d= 0,ls=0.0,diis 5 -113.8159580251 -1.08D-02 1.93D-04 8.89D-04 12.0 + 5.14D-04 9.73D-04 + d= 0,ls=0.0,diis 6 -113.8185307589 -2.57D-03 1.22D-04 1.92D-04 13.0 + 1.87D-04 1.99D-04 + d= 0,ls=0.0,diis 7 -113.8189953446 -4.65D-04 3.05D-05 1.18D-05 14.0 + 4.62D-05 1.77D-05 + d= 0,ls=0.0,diis 8 -113.8190188744 -2.35D-05 1.11D-05 2.05D-06 15.0 + 1.49D-05 2.27D-06 + d= 0,ls=0.0,diis 9 -113.8190222917 -3.42D-06 4.67D-06 1.91D-07 16.1 + 6.68D-06 3.44D-07 + d= 0,ls=0.0,diis 10 -113.8190227258 -4.34D-07 6.68D-07 5.30D-09 17.1 + 1.70D-06 8.38D-09 + d= 0,ls=0.0,diis 11 -113.8190227389 -1.31D-08 2.46D-07 6.22D-10 18.1 + 3.38D-07 9.64D-10 + d= 0,ls=0.0,diis 12 -113.8190227406 -1.71D-09 1.90D-07 1.76D-10 19.1 + 1.83D-07 1.09D-10 + d= 0,ls=0.0,diis 13 -113.8190227408 -2.79D-10 3.31D-08 9.13D-12 20.2 + 5.21D-08 2.41D-11 + d= 0,ls=0.0,diis 14 -113.8190227409 -2.90D-11 1.86D-08 2.59D-12 21.2 + 1.94D-08 2.17D-12 + d= 0,ls=0.0,diis 15 -113.8190227409 -4.35D-12 4.18D-09 1.81D-13 22.2 + 1.03D-08 6.01D-13 + d= 0,ls=0.0,diis 16 -113.8190227409 -2.27D-13 1.29D-09 7.78D-15 23.2 + 2.17D-09 1.46D-14 + + + Total DFT energy = -113.819022740872 + One electron energy = -216.980462212304 + Coulomb energy = 86.049522865094 + Exchange-Corr. energy = -14.163893206327 + Nuclear repulsion energy = 31.275809812664 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 16.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 5.0 5.0 + a2 0.0 0.0 + b1 1.0 2.0 + b2 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-2.065021D+01 Symmetry=a1 + MO Center= 8.9D-30, -2.4D-18, 6.8D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.974181 2 O s 49 0.044775 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.125393D+01 Symmetry=a1 + MO Center= -1.2D-35, 2.8D-21, -5.3D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979914 1 C s 3 0.041207 1 C s + + Vector 3 Occ=1.000000D+00 E=-1.488482D+00 Symmetry=a1 + MO Center= -1.6D-16, 2.9D-16, 4.2D-01, r^2= 4.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.510350 2 O s 50 0.277576 2 O s + 2 0.190030 1 C s 49 0.133852 2 O s + 4 0.127877 1 C s 57 -0.100756 2 O pz + 8 0.090493 1 C pz 54 -0.072580 2 O pz + 95 -0.061835 3 H s 118 -0.061835 4 H s + + Vector 4 Occ=1.000000D+00 E=-8.455674D-01 Symmetry=a1 + MO Center= 3.2D-16, -2.2D-15, -2.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.380421 1 C s 4 0.268638 1 C s + 50 -0.243110 2 O s 48 -0.221436 2 O s + 57 -0.209065 2 O pz 54 -0.172196 2 O pz + 93 0.098197 3 H s 94 0.098478 3 H s + 116 0.098197 4 H s 117 0.098478 4 H s + + Vector 5 Occ=1.000000D+00 E=-7.593180D-01 Symmetry=b2 + MO Center= -9.3D-18, 4.9D-15, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.398496 2 O py 53 0.309177 2 O py + 59 0.260637 2 O py 10 0.184237 1 C py + 7 0.143949 1 C py 94 0.076840 3 H s + 117 -0.076840 4 H s 93 0.068484 3 H s + 116 -0.068484 4 H s 95 0.050523 3 H s + + Vector 6 Occ=1.000000D+00 E=-6.860771D-01 Symmetry=a1 + MO Center= 2.8D-15, 4.1D-15, -2.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.333110 2 O pz 54 0.267356 2 O pz + 11 -0.213682 1 C pz 8 -0.199664 1 C pz + 60 0.192133 2 O pz 4 0.167454 1 C s + 50 0.148820 2 O s 94 0.124622 3 H s + 117 0.124622 4 H s 48 0.103878 2 O s + + Vector 7 Occ=1.000000D+00 E=-5.924300D-01 Symmetry=b1 + MO Center= -3.7D-15, 1.5D-17, 5.1D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.430893 2 O px 52 0.333400 2 O px + 58 0.295448 2 O px 9 0.122009 1 C px + 6 0.102356 1 C px 12 0.046356 1 C px + 26 -0.032892 1 C d 1 72 0.029809 2 O d 1 + 61 0.026801 2 O px + + Vector 8 Occ=1.000000D+00 E=-5.220654D-01 Symmetry=b2 + MO Center= 8.7D-17, -6.4D-15, -4.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.291036 2 O py 13 -0.247226 1 C py + 10 -0.226874 1 C py 53 0.225339 2 O py + 59 0.213135 2 O py 94 -0.209399 3 H s + 117 0.209399 4 H s 7 -0.170172 1 C py + 93 -0.144533 3 H s 116 0.144533 4 H s + + Vector 9 Occ=0.000000D+00 E= 3.108586D-02 Symmetry=a1 + MO Center= 2.2D-14, -9.4D-14, -1.9D+00, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.568740 1 C s 4 2.896126 1 C s + 96 -1.749005 3 H s 119 -1.749005 4 H s + 95 -1.663525 3 H s 118 -1.663525 4 H s + 51 -1.177887 2 O s 14 -0.466181 1 C pz + 63 0.366212 2 O pz 17 -0.356152 1 C pz + + Vector 10 Occ=0.000000D+00 E= 4.389149D-02 Symmetry=b2 + MO Center= -5.0D-30, 4.0D-14, -2.0D+00, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 5.253527 3 H s 119 -5.253527 4 H s + 16 -2.581307 1 C py 95 1.767476 3 H s + 118 -1.767476 4 H s 13 -1.431636 1 C py + 62 0.522082 2 O py 105 0.402880 3 H pz + 128 -0.402880 4 H pz 104 -0.324222 3 H py + + Vector 11 Occ=0.000000D+00 E= 1.755428D-01 Symmetry=b1 + MO Center= -2.3D-15, 6.2D-17, 2.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.192700 2 O px 103 -0.846933 3 H px + 126 -0.846933 4 H px 31 0.581207 1 C d 1 + 58 0.432072 2 O px 15 0.276732 1 C px + 9 -0.237961 1 C px 77 0.205037 2 O d 1 + 26 0.189180 1 C d 1 6 -0.169597 1 C px + + Vector 12 Occ=0.000000D+00 E= 7.348854D-02 Symmetry=a1 + MO Center= 2.9D-16, 6.5D-17, 2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.378757 2 O s 5 -2.123851 1 C s + 17 -1.937638 1 C pz 14 -1.695639 1 C pz + 95 -1.194076 3 H s 118 -1.194076 4 H s + 50 0.976842 2 O s 30 -0.630895 1 C d 0 + 63 -0.562809 2 O pz 4 -0.404121 1 C s + + Vector 13 Occ=0.000000D+00 E= 7.359646D-02 Symmetry=b1 + MO Center= -2.0D-14, -2.9D-17, -1.0D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.538782 1 C px 61 -0.640794 2 O px + 12 0.246292 1 C px 103 -0.195809 3 H px + 126 -0.195809 4 H px 55 -0.085327 2 O px + 9 0.080575 1 C px 52 -0.064543 2 O px + 26 0.048896 1 C d 1 6 0.040858 1 C px + + Vector 14 Occ=0.000000D+00 E= 1.427568D-01 Symmetry=a1 + MO Center= 2.3D-16, 1.9D-14, -1.7D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 11.224557 1 C s 4 7.702491 1 C s + 95 -4.643281 3 H s 118 -4.643281 4 H s + 51 -3.925165 2 O s 96 -2.392547 3 H s + 119 -2.392547 4 H s 63 1.188356 2 O pz + 17 -0.984932 1 C pz 14 -0.937193 1 C pz + + Vector 15 Occ=0.000000D+00 E= 1.310427D-01 Symmetry=b2 + MO Center= -2.8D-29, -1.5D-13, -4.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 6.010285 3 H s 118 -6.010285 4 H s + 96 5.911896 3 H s 119 -5.911896 4 H s + 16 -4.907195 1 C py 13 -3.811897 1 C py + 29 1.235345 1 C d -1 104 -0.872368 3 H py + 127 -0.872368 4 H py 105 0.499014 3 H pz + + Vector 16 Occ=0.000000D+00 E= 1.683411D-01 Symmetry=a1 + MO Center= -2.2D-15, -1.7D-13, 1.0D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.972871 2 O s 63 -2.909842 2 O pz + 14 -2.190470 1 C pz 95 -2.154961 3 H s + 118 -2.154961 4 H s 4 1.628322 1 C s + 5 -1.316770 1 C s 104 1.285726 3 H py + 127 -1.285726 4 H py 30 0.807543 1 C d 0 + + Vector 17 Occ=0.000000D+00 E= 1.927412D-01 Symmetry=b2 + MO Center= -7.0D-28, 2.0D-13, -2.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -4.349628 3 H s 119 4.349628 4 H s + 16 4.323584 1 C py 62 -3.474454 2 O py + 29 2.169068 1 C d -1 105 -1.103874 3 H pz + 128 1.103874 4 H pz 59 -0.888327 2 O py + 13 0.803474 1 C py 95 0.757814 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.054034D-01 Symmetry=b1 + MO Center= 3.3D-15, -2.2D-17, 2.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.660157 2 O px 15 -1.727925 1 C px + 31 0.805138 1 C d 1 12 -0.715307 1 C px + 77 0.365910 2 O d 1 58 0.167139 2 O px + 55 -0.154590 2 O px 26 0.151324 1 C d 1 + 52 -0.124390 2 O px 6 0.099232 1 C px + + Vector 19 Occ=0.000000D+00 E= 2.296654D-01 Symmetry=a1 + MO Center= 2.4D-15, -9.6D-13, -7.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.969418 1 C s 51 -2.119341 2 O s + 104 1.573015 3 H py 127 -1.573015 4 H py + 30 1.219174 1 C d 0 63 1.160134 2 O pz + 50 -1.092829 2 O s 94 -0.694869 3 H s + 117 -0.694869 4 H s 5 -0.614317 1 C s + + Vector 20 Occ=0.000000D+00 E= 2.679668D-01 Symmetry=a2 + MO Center= -5.0D-17, 4.6D-16, -1.2D+00, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.734730 3 H px 126 -1.734730 4 H px + 28 -0.530026 1 C d -2 23 -0.304277 1 C d -2 + 111 -0.219446 3 H d -2 134 -0.219446 4 H d -2 + 41 0.160282 1 C f -2 100 0.150496 3 H px + 123 -0.150496 4 H px 114 -0.120561 3 H d 1 + + Vector 21 Occ=0.000000D+00 E= 2.534925D-01 Symmetry=a1 + MO Center= 2.3D-16, -1.5D-13, -2.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.887190 2 O s 14 -4.026163 1 C pz + 17 -2.323443 1 C pz 5 -2.295254 1 C s + 95 -1.773740 3 H s 118 -1.773740 4 H s + 50 1.596847 2 O s 4 -1.287595 1 C s + 30 -1.206430 1 C d 0 60 -0.619162 2 O pz + + Vector 22 Occ=0.000000D+00 E= 2.817660D-01 Symmetry=b2 + MO Center= -4.0D-28, 6.9D-13, -6.1D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 5.839022 3 H s 118 -5.839022 4 H s + 16 3.800660 1 C py 13 -3.147852 1 C py + 62 -2.911053 2 O py 104 -2.559994 3 H py + 127 -2.559994 4 H py 105 2.389647 3 H pz + 128 -2.389647 4 H pz 96 -2.347344 3 H s + + Vector 23 Occ=0.000000D+00 E= 3.466125D-01 Symmetry=b1 + MO Center= 3.1D-15, 7.9D-13, -1.0D+00, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.343299 1 C px 103 -2.765703 3 H px + 126 -2.765703 4 H px 15 1.163763 1 C px + 31 0.917087 1 C d 1 58 -0.455342 2 O px + 9 0.427999 1 C px 61 -0.413783 2 O px + 111 0.307504 3 H d -2 134 -0.307504 4 H d -2 + + Vector 24 Occ=0.000000D+00 E= 3.379633D-01 Symmetry=b2 + MO Center= -1.6D-15, -2.2D-11, -7.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.424087 1 C py 13 4.150702 1 C py + 96 -3.712050 3 H s 119 3.712050 4 H s + 95 -3.284464 3 H s 118 3.284464 4 H s + 104 -1.823820 3 H py 127 -1.823820 4 H py + 105 -1.538056 3 H pz 128 1.538056 4 H pz + + Vector 25 Occ=0.000000D+00 E= 3.369883D-01 Symmetry=a1 + MO Center= -3.2D-16, 2.3D-11, -2.5D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 13.207273 2 O s 5 -6.707238 1 C s + 95 -5.666804 3 H s 118 -5.666804 4 H s + 105 -4.664232 3 H pz 128 -4.664232 4 H pz + 63 -4.028133 2 O pz 30 -3.749432 1 C d 0 + 4 3.242646 1 C s 32 -2.796145 1 C d 2 + + Vector 26 Occ=0.000000D+00 E= 3.667488D-01 Symmetry=a1 + MO Center= 5.4D-15, -3.5D-14, -6.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.423966 1 C s 4 6.660545 1 C s + 51 -5.741404 2 O s 95 -3.988909 3 H s + 118 -3.988909 4 H s 32 -2.208980 1 C d 2 + 50 -1.750003 2 O s 94 -1.428596 3 H s + 117 -1.428596 4 H s 60 1.199533 2 O pz + + Vector 27 Occ=0.000000D+00 E= 4.013740D-01 Symmetry=a1 + MO Center= -1.0D-14, -1.1D-13, -1.2D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 22.242312 1 C s 95 -12.479393 3 H s + 118 -12.479393 4 H s 5 7.697186 1 C s + 14 -4.776303 1 C pz 104 3.637520 3 H py + 127 -3.637520 4 H py 105 -2.321354 3 H pz + 128 -2.321354 4 H pz 94 -2.055396 3 H s + + Vector 28 Occ=0.000000D+00 E= 3.902732D-01 Symmetry=a2 + MO Center= 1.6D-14, -2.0D-12, -4.8D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 3.572889 1 C d -2 103 -3.465381 3 H px + 126 3.465381 4 H px 23 0.247916 1 C d -2 + 111 0.245694 3 H d -2 134 0.245694 4 H d -2 + 114 0.225276 3 H d 1 137 -0.225276 4 H d 1 + 100 -0.198824 3 H px 123 0.198824 4 H px + + Vector 29 Occ=0.000000D+00 E= 4.007926D-01 Symmetry=b2 + MO Center= -1.7D-14, 6.8D-13, -8.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 27.171880 3 H s 118 -27.171880 4 H s + 13 -16.750994 1 C py 104 -7.783661 3 H py + 127 -7.783661 4 H py 29 4.202368 1 C d -1 + 105 2.573019 3 H pz 128 -2.573019 4 H pz + 96 2.001379 3 H s 119 -2.001379 4 H s + + Vector 30 Occ=0.000000D+00 E= 4.242481D-01 Symmetry=b1 + MO Center= -8.1D-16, 1.3D-12, -3.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.950264 1 C d 1 61 2.102612 2 O px + 58 1.977366 2 O px 103 -1.175044 3 H px + 126 -1.175044 4 H px 77 0.683152 2 O d 1 + 12 -0.626222 1 C px 15 -0.526352 1 C px + 26 0.500939 1 C d 1 44 0.317389 1 C f 1 + + Vector 31 Occ=0.000000D+00 E= 4.870287D-01 Symmetry=a1 + MO Center= -1.6D-15, -1.3D-11, -9.4D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.758589 1 C s 30 -5.888534 1 C d 0 + 95 -5.848463 3 H s 118 -5.848463 4 H s + 105 -5.120578 3 H pz 128 -5.120578 4 H pz + 14 3.745046 1 C pz 32 -3.545085 1 C d 2 + 5 2.909302 1 C s 60 2.421402 2 O pz + + Vector 32 Occ=0.000000D+00 E= 4.845893D-01 Symmetry=b2 + MO Center= 1.4D-15, 1.2D-11, -7.9D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.592238 1 C py 29 4.435660 1 C d -1 + 95 -3.505484 3 H s 105 -3.510334 3 H pz + 118 3.505484 4 H s 128 3.510334 4 H pz + 59 -2.299332 2 O py 62 -2.010289 2 O py + 96 -1.855203 3 H s 119 1.855203 4 H s + + Vector 33 Occ=0.000000D+00 E= 6.104052D-01 Symmetry=b1 + MO Center= 4.4D-16, -4.2D-15, -5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.718692 1 C px 58 -1.713173 2 O px + 103 -1.699786 3 H px 126 -1.699786 4 H px + 77 -1.277792 2 O d 1 61 -1.054171 2 O px + 26 -0.531951 1 C d 1 15 0.396932 1 C px + 44 -0.374245 1 C f 1 100 -0.343425 3 H px + + Vector 34 Occ=0.000000D+00 E= 5.722269D-01 Symmetry=a1 + MO Center= 9.1D-17, 1.2D-13, -4.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.051920 2 O s 14 -7.328835 1 C pz + 95 -5.917564 3 H s 118 -5.917564 4 H s + 50 5.870140 2 O s 30 -5.074858 1 C d 0 + 4 -3.333314 1 C s 105 -2.294923 3 H pz + 128 -2.294923 4 H pz 32 -2.220186 1 C d 2 + + Vector 35 Occ=0.000000D+00 E= 7.198813D-01 Symmetry=a1 + MO Center= -1.2D-15, -5.0D-13, 3.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.868647 2 O s 5 -3.444641 1 C s + 30 -2.051941 1 C d 0 63 -1.948397 2 O pz + 14 -1.918048 1 C pz 50 1.828032 2 O s + 105 -1.664534 3 H pz 128 -1.664534 4 H pz + 95 -1.532872 3 H s 118 -1.532872 4 H s + + Vector 36 Occ=0.000000D+00 E= 6.696298D-01 Symmetry=b2 + MO Center= -2.4D-16, 1.8D-11, -2.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 10.540863 1 C py 95 -10.338653 3 H s + 118 10.338653 4 H s 59 -3.962504 2 O py + 16 3.338791 1 C py 62 -2.764119 2 O py + 96 -2.524692 3 H s 119 2.524692 4 H s + 75 2.368451 2 O d -1 104 2.195356 3 H py + + Vector 37 Occ=0.000000D+00 E= 6.728629D-01 Symmetry=a1 + MO Center= 6.4D-16, -1.9D-11, -2.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.736571 1 C s 95 -6.536841 3 H s + 118 -6.536841 4 H s 14 -4.868840 1 C pz + 51 4.743427 2 O s 30 -4.517250 1 C d 0 + 105 -2.781914 3 H pz 128 -2.781914 4 H pz + 32 -2.481718 1 C d 2 94 -2.074998 3 H s + + Vector 38 Occ=0.000000D+00 E= 7.686491D-01 Symmetry=b2 + MO Center= -7.6D-17, 8.1D-13, -5.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -27.877572 3 H s 118 27.877572 4 H s + 13 25.836087 1 C py 104 4.563724 3 H py + 127 4.563724 4 H py 29 -3.931033 1 C d -1 + 105 -3.830600 3 H pz 128 3.830600 4 H pz + 16 2.727836 1 C py 94 -2.504248 3 H s + + Vector 39 Occ=0.000000D+00 E= 8.208254D-01 Symmetry=a2 + MO Center= 7.4D-16, 1.0D-13, 1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.276933 1 C d -2 74 -1.618244 2 O d -2 + 103 -1.048899 3 H px 126 1.048899 4 H px + 23 -0.647218 1 C d -2 41 0.640706 1 C f -2 + 111 -0.565084 3 H d -2 134 -0.565084 4 H d -2 + 100 0.271695 3 H px 123 -0.271695 4 H px + + Vector 40 Occ=0.000000D+00 E= 8.288885D-01 Symmetry=b1 + MO Center= 2.5D-15, 6.3D-13, 7.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.452134 2 O px 77 1.378113 2 O d 1 + 31 1.268427 1 C d 1 103 -0.858529 3 H px + 126 -0.858529 4 H px 12 0.754258 1 C px + 15 -0.512195 1 C px 111 0.508288 3 H d -2 + 134 -0.508288 4 H d -2 9 -0.492072 1 C px + + Vector 41 Occ=0.000000D+00 E= 8.731853D-01 Symmetry=a1 + MO Center= 2.1D-15, 9.0D-13, -8.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 33.246039 1 C s 95 -13.852526 3 H s + 118 -13.852526 4 H s 5 10.107803 1 C s + 14 -7.132819 1 C pz 51 -4.907016 2 O s + 50 -4.768094 2 O s 94 -4.597247 3 H s + 117 -4.597247 4 H s 60 4.028590 2 O pz + + Vector 42 Occ=0.000000D+00 E= 8.231652D-01 Symmetry=a1 + MO Center= -5.5D-15, -2.4D-13, 2.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.721808 1 C s 51 -5.399289 2 O s + 30 3.322593 1 C d 0 50 -3.172568 2 O s + 32 3.107568 1 C d 2 104 2.539009 3 H py + 127 -2.539009 4 H py 5 1.700898 1 C s + 78 -1.532245 2 O d 2 105 1.386216 3 H pz + + Vector 43 Occ=0.000000D+00 E= 8.662890D-01 Symmetry=a2 + MO Center= 3.3D-15, -5.4D-13, -8.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 2.481515 3 H px 126 -2.481515 4 H px + 28 -1.817509 1 C d -2 23 -1.285547 1 C d -2 + 111 -0.907312 3 H d -2 134 -0.907312 4 H d -2 + 74 0.783893 2 O d -2 114 -0.484726 3 H d 1 + 137 0.484726 4 H d 1 41 0.391161 1 C f -2 + + Vector 44 Occ=0.000000D+00 E= 8.777503D-01 Symmetry=b2 + MO Center= -3.1D-15, 1.4D-12, -1.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 3.130040 3 H s 118 -3.130040 4 H s + 13 -2.313304 1 C py 75 1.468398 2 O d -1 + 24 1.410642 1 C d -1 105 1.077072 3 H pz + 128 -1.077072 4 H pz 16 -0.911748 1 C py + 94 0.866101 3 H s 117 -0.866101 4 H s + + Vector 45 Occ=0.000000D+00 E= 9.302806D-01 Symmetry=b2 + MO Center= -3.8D-16, 7.0D-12, -1.1D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 21.566868 3 H s 118 -21.566868 4 H s + 13 -17.674726 1 C py 104 -6.126523 3 H py + 127 -6.126523 4 H py 59 3.691107 2 O py + 94 3.226723 3 H s 117 -3.226723 4 H s + 29 2.431221 1 C d -1 42 -2.324676 1 C f -1 + + Vector 46 Occ=0.000000D+00 E= 9.522880D-01 Symmetry=b1 + MO Center= -1.1D-16, -4.3D-13, -1.2D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.523206 1 C px 103 -1.802825 3 H px + 126 -1.802825 4 H px 26 1.177541 1 C d 1 + 111 0.856865 3 H d -2 134 -0.856865 4 H d -2 + 58 0.763954 2 O px 114 0.737159 3 H d 1 + 137 0.737159 4 H d 1 15 0.723720 1 C px + + Vector 47 Occ=0.000000D+00 E= 9.393728D-01 Symmetry=a1 + MO Center= 7.6D-16, -8.2D-12, -7.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 21.448212 1 C s 95 -10.853282 3 H s + 118 -10.853282 4 H s 51 6.107723 2 O s + 94 -4.840894 3 H s 117 -4.840894 4 H s + 14 -4.767288 1 C pz 105 -3.299139 3 H pz + 128 -3.299139 4 H pz 104 2.509154 3 H py + + Vector 48 Occ=0.000000D+00 E= 9.865387D-01 Symmetry=b1 + MO Center= 1.6D-15, 6.8D-13, -5.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.911138 1 C px 77 -1.516368 2 O d 1 + 58 -1.437508 2 O px 31 1.199345 1 C d 1 + 114 -1.061477 3 H d 1 137 -1.061477 4 H d 1 + 103 -0.785303 3 H px 126 -0.785303 4 H px + 44 -0.687567 1 C f 1 26 -0.529912 1 C d 1 + + Vector 49 Occ=0.000000D+00 E= 1.029703D+00 Symmetry=a1 + MO Center= -5.5D-16, 2.7D-11, -4.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.054285 1 C s 14 5.729702 1 C pz + 51 -4.870742 2 O s 50 -4.691797 2 O s + 5 3.341947 1 C s 95 -2.478335 3 H s + 118 -2.478335 4 H s 94 -1.782601 3 H s + 117 -1.782601 4 H s 105 -1.697497 3 H pz + + Vector 50 Occ=0.000000D+00 E= 1.033888D+00 Symmetry=a2 + MO Center= -9.3D-14, -8.4D-13, -9.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.690434 1 C d -2 103 -1.686316 3 H px + 126 1.686316 4 H px 114 1.064552 3 H d 1 + 137 -1.064552 4 H d 1 100 -0.463768 3 H px + 123 0.463768 4 H px 23 0.396203 1 C d -2 + 41 -0.340964 1 C f -2 74 0.305099 2 O d -2 + + Vector 51 Occ=0.000000D+00 E= 1.032443D+00 Symmetry=b2 + MO Center= 9.4D-14, -3.4D-11, -1.2D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 4.970438 3 H s 118 -4.970438 4 H s + 59 -3.256677 2 O py 104 -2.710895 3 H py + 127 -2.710895 4 H py 10 -2.562663 1 C py + 94 2.388352 3 H s 117 -2.388352 4 H s + 24 2.001538 1 C d -1 112 -1.485334 3 H d -1 + + Vector 52 Occ=0.000000D+00 E= 1.009201D+00 Symmetry=a1 + MO Center= -1.1D-15, -2.5D-13, -2.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -6.167318 2 O s 4 6.130332 1 C s + 50 -5.038429 2 O s 14 4.402338 1 C pz + 60 4.002148 2 O pz 5 2.572564 1 C s + 25 1.529065 1 C d 0 30 -1.454918 1 C d 0 + 63 1.458028 2 O pz 11 1.249222 1 C pz + + Vector 53 Occ=0.000000D+00 E= 1.075793D+00 Symmetry=a1 + MO Center= 1.4D-15, 7.0D-12, -8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.101197 1 C s 94 -3.799877 3 H s + 117 -3.799877 4 H s 95 -3.491912 3 H s + 118 -3.491912 4 H s 50 -2.321533 2 O s + 27 -1.452624 1 C d 2 14 -1.326990 1 C pz + 115 -1.325166 3 H d 2 138 -1.325166 4 H d 2 + + Vector 54 Occ=0.000000D+00 E= 1.077990D+00 Symmetry=b1 + MO Center= -1.3D-16, 1.9D-13, -1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.303515 2 O px 31 2.160204 1 C d 1 + 77 1.503368 2 O d 1 26 1.174008 1 C d 1 + 12 -1.033972 1 C px 44 1.022687 1 C f 1 + 103 -0.943658 3 H px 126 -0.943658 4 H px + 61 0.879154 2 O px 55 -0.537136 2 O px + + Vector 55 Occ=0.000000D+00 E= 1.124555D+00 Symmetry=a2 + MO Center= 1.7D-15, 3.4D-14, -9.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 1.294009 3 H d -2 134 1.294009 4 H d -2 + 100 -0.906044 3 H px 123 0.906044 4 H px + 41 -0.882598 1 C f -2 103 -0.694978 3 H px + 126 0.694978 4 H px 74 0.606267 2 O d -2 + 114 -0.143399 3 H d 1 137 0.143399 4 H d 1 + + Vector 56 Occ=0.000000D+00 E= 1.076167D+00 Symmetry=b2 + MO Center= -1.3D-15, -7.4D-15, -4.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 5.336850 3 H s 118 -5.336850 4 H s + 29 4.790411 1 C d -1 13 -3.237124 1 C py + 59 -2.125392 2 O py 105 -1.937140 3 H pz + 128 1.937140 4 H pz 94 1.856028 3 H s + 117 -1.856028 4 H s 24 1.118320 1 C d -1 + + Vector 57 Occ=0.000000D+00 E= 1.274710D+00 Symmetry=b1 + MO Center= 5.1D-16, 1.9D-13, -6.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.759910 1 C px 9 1.263510 1 C px + 58 -1.176405 2 O px 77 -0.868874 2 O d 1 + 46 -0.818104 1 C f 3 111 0.654105 3 H d -2 + 134 -0.654105 4 H d -2 26 -0.600750 1 C d 1 + 103 -0.549620 3 H px 126 -0.549620 4 H px + + Vector 58 Occ=0.000000D+00 E= 1.271027D+00 Symmetry=a1 + MO Center= -3.7D-16, -9.1D-13, -3.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 5.378263 1 C d 0 95 4.321582 3 H s + 118 4.321582 4 H s 60 -4.267297 2 O pz + 11 -3.384166 1 C pz 105 3.341138 3 H pz + 128 3.341138 4 H pz 94 -2.874773 3 H s + 117 -2.874773 4 H s 32 2.770834 1 C d 2 + + Vector 59 Occ=0.000000D+00 E= 1.273160D+00 Symmetry=b2 + MO Center= 1.2D-16, -7.3D-14, -1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 13.770208 1 C py 95 -11.141710 3 H s + 118 11.141710 4 H s 59 -7.362369 2 O py + 75 3.509018 2 O d -1 24 2.463647 1 C d -1 + 105 -2.159857 3 H pz 128 2.159857 4 H pz + 104 1.980267 3 H py 127 1.980267 4 H py + + Vector 60 Occ=0.000000D+00 E= 1.387117D+00 Symmetry=a1 + MO Center= -4.7D-17, 2.2D-14, -7.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.315744 1 C s 50 -3.836587 2 O s + 51 -3.035699 2 O s 5 2.726940 1 C s + 95 -1.396624 3 H s 118 -1.396624 4 H s + 60 1.323008 2 O pz 94 -1.152698 3 H s + 117 -1.152698 4 H s 43 1.104301 1 C f 0 + + Vector 61 Occ=0.000000D+00 E= 1.429704D+00 Symmetry=b1 + MO Center= 1.3D-16, -2.7D-14, -5.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.942003 1 C px 58 -3.567295 2 O px + 77 -1.891243 2 O d 1 26 -1.750112 1 C d 1 + 9 1.533168 1 C px 46 1.253309 1 C f 3 + 61 -0.972118 2 O px 100 -0.959690 3 H px + 123 -0.959690 4 H px 103 -0.929645 3 H px + + Vector 62 Occ=0.000000D+00 E= 1.447446D+00 Symmetry=a1 + MO Center= 1.6D-17, -2.9D-13, -2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.845287 2 O s 14 -5.495552 1 C pz + 51 5.404019 2 O s 95 -4.041163 3 H s + 118 -4.041163 4 H s 60 -2.719553 2 O pz + 4 -2.424880 1 C s 43 -1.965482 1 C f 0 + 11 -1.900765 1 C pz 63 -1.443663 2 O pz + + Vector 63 Occ=0.000000D+00 E= 1.479397D+00 Symmetry=b2 + MO Center= 1.2D-15, -7.0D-14, -4.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 10.424562 1 C py 95 -10.150419 3 H s + 118 10.150419 4 H s 59 -4.868923 2 O py + 104 2.816313 3 H py 127 2.816313 4 H py + 75 2.153449 2 O d -1 105 -1.408729 3 H pz + 128 1.408729 4 H pz 40 -1.317217 1 C f -3 + + Vector 64 Occ=0.000000D+00 E= 1.519681D+00 Symmetry=a2 + MO Center= -2.5D-15, 4.3D-15, -5.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.245652 1 C f -2 28 1.684150 1 C d -2 + 74 -1.586991 2 O d -2 103 -1.576684 3 H px + 126 1.576684 4 H px 114 1.076299 3 H d 1 + 137 -1.076299 4 H d 1 23 0.817049 1 C d -2 + 100 0.390627 3 H px 123 -0.390627 4 H px + + Vector 65 Occ=0.000000D+00 E= 1.588019D+00 Symmetry=b2 + MO Center= 9.0D-16, 1.8D-11, -5.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 24.930873 1 C py 95 -24.391887 3 H s + 118 24.391887 4 H s 94 -5.885342 3 H s + 117 5.885342 4 H s 104 4.115787 3 H py + 127 4.115787 4 H py 105 -3.468650 3 H pz + 128 3.468650 4 H pz 29 -3.132350 1 C d -1 + + Vector 66 Occ=0.000000D+00 E= 1.598709D+00 Symmetry=a1 + MO Center= 3.8D-17, -1.7D-11, -4.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.038672 1 C s 14 -10.864844 1 C pz + 95 -9.052451 3 H s 118 -9.052451 4 H s + 51 4.877907 2 O s 30 -3.846780 1 C d 0 + 60 3.493685 2 O pz 50 3.296020 2 O s + 94 -3.107689 3 H s 117 -3.107689 4 H s + + Vector 67 Occ=0.000000D+00 E= 1.651282D+00 Symmetry=b1 + MO Center= -1.4D-18, -2.5D-15, -6.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.221152 1 C px 44 -1.996813 1 C f 1 + 111 1.192899 3 H d -2 134 -1.192899 4 H d -2 + 31 1.184436 1 C d 1 26 1.172407 1 C d 1 + 103 -1.174127 3 H px 126 -1.174127 4 H px + 114 -0.727264 3 H d 1 137 -0.727264 4 H d 1 + + Vector 68 Occ=0.000000D+00 E= 1.737436D+00 Symmetry=a1 + MO Center= 2.6D-16, 9.2D-14, -5.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 35.898458 1 C s 95 -9.888333 3 H s + 118 -9.888333 4 H s 50 -9.436512 2 O s + 94 -9.079755 3 H s 117 -9.079755 4 H s + 5 5.916748 1 C s 27 -4.531900 1 C d 2 + 51 -4.483432 2 O s 60 3.283160 2 O pz + + Vector 69 Occ=0.000000D+00 E= 1.707161D+00 Symmetry=b2 + MO Center= 4.3D-17, -9.0D-14, -5.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 5.694506 3 H s 118 -5.694506 4 H s + 13 -5.051931 1 C py 24 3.458816 1 C d -1 + 94 3.232791 3 H s 117 -3.232791 4 H s + 29 2.805925 1 C d -1 59 -1.262849 2 O py + 104 -1.216481 3 H py 127 -1.216481 4 H py + + Vector 70 Occ=0.000000D+00 E= 1.849046D+00 Symmetry=b1 + MO Center= 3.3D-18, 7.7D-13, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.883673 1 C d 1 58 2.890110 2 O px + 100 -1.968849 3 H px 123 -1.968849 4 H px + 77 1.653462 2 O d 1 44 1.321643 1 C f 1 + 46 1.258045 1 C f 3 103 -1.048794 3 H px + 126 -1.048794 4 H px 114 0.926337 3 H d 1 + + Vector 71 Occ=0.000000D+00 E= 1.966523D+00 Symmetry=b2 + MO Center= 3.1D-16, 9.7D-13, -7.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.474017 3 H s 117 -7.474017 4 H s + 95 7.236869 3 H s 118 -7.236869 4 H s + 10 -6.292124 1 C py 24 5.609087 1 C d -1 + 101 -4.994024 3 H py 124 -4.994024 4 H py + 104 -2.772900 3 H py 127 -2.772900 4 H py + + Vector 72 Occ=0.000000D+00 E= 2.034050D+00 Symmetry=a2 + MO Center= -1.7D-16, -8.2D-13, -9.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 3.646861 1 C d -2 100 -3.430457 3 H px + 123 3.430457 4 H px 41 -2.335030 1 C f -2 + 111 1.382440 3 H d -2 134 1.382440 4 H d -2 + 103 -1.367533 3 H px 126 1.367533 4 H px + 28 0.697467 1 C d -2 114 0.563002 3 H d 1 + + Vector 73 Occ=0.000000D+00 E= 2.036389D+00 Symmetry=a1 + MO Center= 6.4D-17, 1.6D-12, -6.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.034971 2 O s 50 5.667070 2 O s + 25 -3.839522 1 C d 0 30 -3.812116 1 C d 0 + 94 -3.411097 3 H s 117 -3.411097 4 H s + 105 -2.677010 3 H pz 128 -2.677010 4 H pz + 5 -2.598547 1 C s 27 -2.564953 1 C d 2 + + Vector 74 Occ=0.000000D+00 E= 2.102825D+00 Symmetry=a1 + MO Center= -2.3D-17, -2.2D-12, -6.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 13.573629 1 C s 95 -7.615898 3 H s + 118 -7.615898 4 H s 94 -5.196817 3 H s + 117 -5.196817 4 H s 50 4.954384 2 O s + 11 -4.164377 1 C pz 14 -4.079387 1 C pz + 51 3.113982 2 O s 60 -2.768270 2 O pz + + Vector 75 Occ=0.000000D+00 E= 2.175781D+00 Symmetry=b2 + MO Center= -3.8D-16, -3.9D-13, -6.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 15.678131 1 C py 95 -13.894374 3 H s + 118 13.894374 4 H s 59 -7.109981 2 O py + 42 5.934854 1 C f -1 102 4.226167 3 H pz + 125 -4.226167 4 H pz 104 3.117527 3 H py + 127 3.117527 4 H py 75 2.431464 2 O d -1 + + Vector 76 Occ=0.000000D+00 E= 2.247716D+00 Symmetry=b1 + MO Center= 9.6D-17, -4.9D-14, 5.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.088884 2 O f 3 46 -0.981661 1 C f 3 + 100 0.551657 3 H px 123 0.551657 4 H px + 77 -0.539225 2 O d 1 9 0.391568 1 C px + 58 -0.367155 2 O px 72 0.340578 2 O d 1 + 90 0.270774 2 O f 1 12 -0.265038 1 C px + + Vector 77 Occ=0.000000D+00 E= 2.278879D+00 Symmetry=b2 + MO Center= -9.0D-15, 1.4D-12, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.468669 1 C f -1 59 -3.388646 2 O py + 13 2.882829 1 C py 102 2.545571 3 H pz + 125 -2.545571 4 H pz 95 -1.769006 3 H s + 118 1.769006 4 H s 40 1.618190 1 C f -3 + 101 1.278373 3 H py 124 1.278373 4 H py + + Vector 78 Occ=0.000000D+00 E= 2.295292D+00 Symmetry=a1 + MO Center= -2.3D-17, -1.4D-12, 2.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.846963 1 C s 94 -3.148835 3 H s + 117 -3.148835 4 H s 60 -2.894738 2 O pz + 11 -2.498372 1 C pz 95 -2.193147 3 H s + 118 -2.193147 4 H s 51 2.020301 2 O s + 50 1.864490 2 O s 27 -1.805958 1 C d 2 + + Vector 79 Occ=0.000000D+00 E= 2.272278D+00 Symmetry=a2 + MO Center= 8.8D-15, 3.9D-14, 6.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.266813 2 O d -2 28 0.976267 1 C d -2 + 74 -0.925465 2 O d -2 103 -0.704886 3 H px + 126 0.704886 4 H px 41 -0.360288 1 C f -2 + 87 0.356941 2 O f -2 114 -0.143213 3 H d 1 + 137 0.143213 4 H d 1 34 0.114424 1 C f -2 + + Vector 80 Occ=0.000000D+00 E= 2.474200D+00 Symmetry=b1 + MO Center= -3.3D-17, 4.2D-15, 7.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.180133 1 C px 44 1.078191 1 C f 1 + 90 1.004952 2 O f 1 12 0.970312 1 C px + 46 0.911721 1 C f 3 26 0.903092 1 C d 1 + 100 -0.899875 3 H px 123 -0.899875 4 H px + 72 0.831977 2 O d 1 77 -0.822619 2 O d 1 + + Vector 81 Occ=0.000000D+00 E= 2.463538D+00 Symmetry=a1 + MO Center= -3.1D-17, 4.5D-13, 9.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.306772 2 O s 14 -4.732174 1 C pz + 4 -4.253855 1 C s 51 4.245256 2 O s + 25 -2.244217 1 C d 0 5 -1.584376 1 C s + 76 -1.551665 2 O d 0 30 -1.520446 1 C d 0 + 95 -1.447602 3 H s 118 -1.447602 4 H s + + Vector 82 Occ=0.000000D+00 E= 2.508707D+00 Symmetry=b2 + MO Center= 6.5D-19, -6.6D-13, 5.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.626273 3 H s 117 4.626273 4 H s + 95 -4.522390 3 H s 118 4.522390 4 H s + 10 4.264552 1 C py 24 -2.727468 1 C d -1 + 13 2.613029 1 C py 29 -2.624412 1 C d -1 + 59 2.138216 2 O py 42 -2.124037 1 C f -1 + + Vector 83 Occ=0.000000D+00 E= 2.580076D+00 Symmetry=a1 + MO Center= -3.8D-18, -6.0D-14, 2.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.815993 1 C s 95 -2.568157 3 H s + 118 -2.568157 4 H s 94 -2.216377 3 H s + 117 -2.216377 4 H s 25 1.777887 1 C d 0 + 50 -1.583668 2 O s 43 1.277159 1 C f 0 + 91 -1.088044 2 O f 2 32 -1.075473 1 C d 2 + + Vector 84 Occ=0.000000D+00 E= 2.730294D+00 Symmetry=b1 + MO Center= -3.8D-19, -2.2D-14, 7.4D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.683368 2 O px 26 3.399369 1 C d 1 + 77 1.713834 2 O d 1 90 -1.329992 2 O f 1 + 72 1.195986 2 O d 1 100 -1.172141 3 H px + 123 -1.172141 4 H px 46 0.777577 1 C f 3 + 31 0.750949 1 C d 1 103 -0.658569 3 H px + + Vector 85 Occ=0.000000D+00 E= 2.747410D+00 Symmetry=a2 + MO Center= 3.8D-17, -8.2D-15, 4.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.910779 1 C f -2 87 1.675117 2 O f -2 + 23 1.404066 1 C d -2 74 -1.410076 2 O d -2 + 28 0.827202 1 C d -2 103 -0.623512 3 H px + 126 0.623512 4 H px 114 0.605319 3 H d 1 + 137 -0.605319 4 H d 1 69 -0.462310 2 O d -2 + + Vector 86 Occ=0.000000D+00 E= 2.805113D+00 Symmetry=a1 + MO Center= 2.4D-18, -1.6D-13, -2.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 4.956986 1 C pz 50 -4.877881 2 O s + 14 4.536190 1 C pz 60 4.042553 2 O pz + 51 -3.908096 2 O s 94 3.458618 3 H s + 117 3.458618 4 H s 95 1.665492 3 H s + 118 1.665492 4 H s 101 -1.630487 3 H py + + Vector 87 Occ=0.000000D+00 E= 2.883811D+00 Symmetry=b2 + MO Center= 1.4D-16, -1.0D-14, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.701607 1 C d -1 94 5.426346 3 H s + 117 -5.426346 4 H s 59 -5.037652 2 O py + 95 3.457872 3 H s 118 -3.457872 4 H s + 29 2.896735 1 C d -1 75 2.413599 2 O d -1 + 101 -1.815202 3 H py 124 -1.815202 4 H py + + Vector 88 Occ=0.000000D+00 E= 2.870296D+00 Symmetry=a1 + MO Center= 1.4D-17, 2.5D-14, 3.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 8.251616 2 O s 11 -6.543561 1 C pz + 60 -6.263151 2 O pz 51 4.539757 2 O s + 94 -4.113441 3 H s 117 -4.113441 4 H s + 27 -3.022018 1 C d 2 25 -2.891497 1 C d 0 + 14 -2.869831 1 C pz 76 2.224271 2 O d 0 + + Vector 89 Occ=0.000000D+00 E= 3.061302D+00 Symmetry=b2 + MO Center= -1.6D-15, 1.8D-13, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.845621 1 C py 95 -4.659320 3 H s + 118 4.659320 4 H s 59 -3.311342 2 O py + 10 2.914746 1 C py 24 2.626702 1 C d -1 + 75 1.390559 2 O d -1 104 1.350092 3 H py + 127 1.350092 4 H py 105 -1.327814 3 H pz + + Vector 90 Occ=0.000000D+00 E= 3.131888D+00 Symmetry=b1 + MO Center= 1.8D-18, 1.7D-14, -3.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.429550 2 O px 9 -4.026307 1 C px + 12 -3.388108 1 C px 26 2.262302 1 C d 1 + 77 2.132370 2 O d 1 6 1.164849 1 C px + 44 0.959594 1 C f 1 72 0.914663 2 O d 1 + 90 -0.911067 2 O f 1 31 0.771843 1 C d 1 + + Vector 91 Occ=0.000000D+00 E= 3.168127D+00 Symmetry=a1 + MO Center= -3.6D-18, 2.7D-14, -7.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.676455 1 C s 60 3.386987 2 O pz + 50 -2.524067 2 O s 95 -2.463114 3 H s + 118 -2.463114 4 H s 11 2.417507 1 C pz + 43 -1.603186 1 C f 0 30 -1.515309 1 C d 0 + 2 1.435830 1 C s 5 1.341444 1 C s + + Vector 92 Occ=0.000000D+00 E= 3.250109D+00 Symmetry=a2 + MO Center= -2.1D-15, -2.6D-14, -7.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.142800 1 C d -2 18 -0.897033 1 C d -2 + 28 -0.392783 1 C d -2 41 -0.343595 1 C f -2 + 97 -0.291012 3 H px 120 0.291012 4 H px + 106 0.237114 3 H d -2 129 0.237114 4 H d -2 + 34 0.232717 1 C f -2 100 -0.214777 3 H px + + Vector 93 Occ=0.000000D+00 E= 3.462788D+00 Symmetry=b1 + MO Center= 2.1D-17, 3.3D-14, -6.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.753663 1 C f 3 12 0.716233 1 C px + 9 0.603442 1 C px 100 -0.601948 3 H px + 123 -0.601948 4 H px 21 0.451472 1 C d 1 + 111 0.425828 3 H d -2 134 -0.425828 4 H d -2 + 90 -0.414984 2 O f 1 37 -0.409864 1 C f 1 + + Vector 94 Occ=0.000000D+00 E= 3.486128D+00 Symmetry=a1 + MO Center= -4.0D-17, -2.9D-14, -5.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.802513 1 C s 11 -2.464987 1 C pz + 94 -1.924868 3 H s 117 -1.924868 4 H s + 14 -1.778064 1 C pz 50 1.584202 2 O s + 60 -1.481666 2 O pz 95 -1.365775 3 H s + 118 -1.365775 4 H s 51 1.094827 2 O s + + Vector 95 Occ=0.000000D+00 E= 3.576305D+00 Symmetry=b1 + MO Center= -1.0D-20, -1.5D-13, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.663683 1 C d 1 37 0.732294 1 C f 1 + 58 0.703871 2 O px 39 0.645129 1 C f 3 + 21 -0.524457 1 C d 1 44 -0.509741 1 C f 1 + 100 -0.491314 3 H px 123 -0.491314 4 H px + 77 0.466266 2 O d 1 46 -0.408695 1 C f 3 + + Vector 96 Occ=0.000000D+00 E= 3.582119D+00 Symmetry=b2 + MO Center= 3.1D-17, -7.4D-14, -6.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.951669 1 C py 95 -5.926898 3 H s + 118 5.926898 4 H s 94 -4.013564 3 H s + 117 4.013564 4 H s 10 3.045427 1 C py + 24 -3.052929 1 C d -1 29 -1.689026 1 C d -1 + 59 1.391226 2 O py 102 -1.268652 3 H pz + + Vector 97 Occ=0.000000D+00 E= 3.656469D+00 Symmetry=a2 + MO Center= 9.6D-17, 1.4D-13, -6.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.371662 1 C d -2 34 -0.960278 1 C f -2 + 100 -0.914728 3 H px 123 0.914728 4 H px + 111 0.551682 3 H d -2 134 0.551682 4 H d -2 + 18 -0.484361 1 C d -2 109 0.406963 3 H d 1 + 132 -0.406963 4 H d 1 103 -0.249119 3 H px + + Vector 98 Occ=0.000000D+00 E= 3.706029D+00 Symmetry=a1 + MO Center= 1.8D-18, 1.1D-12, -7.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 16.984600 1 C s 95 -5.709302 3 H s + 118 -5.709302 4 H s 94 -4.152490 3 H s + 117 -4.152490 4 H s 14 -3.890520 1 C pz + 27 -3.034306 1 C d 2 50 -2.908793 2 O s + 60 2.733138 2 O pz 5 2.077038 1 C s + + Vector 99 Occ=0.000000D+00 E= 3.732460D+00 Symmetry=b2 + MO Center= 3.3D-15, -1.3D-12, -6.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 15.502986 1 C py 95 -15.494300 3 H s + 118 15.494300 4 H s 94 -7.382522 3 H s + 117 7.382522 4 H s 10 7.017606 1 C py + 59 -3.689473 2 O py 104 3.330566 3 H py + 127 3.330566 4 H py 101 2.712146 3 H py + + Vector 100 Occ=0.000000D+00 E= 3.921888D+00 Symmetry=a1 + MO Center= -4.4D-18, -9.0D-13, -7.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.073382 1 C s 94 -2.905957 3 H s + 117 -2.905957 4 H s 27 -1.831844 1 C d 2 + 50 -1.769498 2 O s 3 -1.071082 1 C s + 95 -0.945678 3 H s 118 -0.945678 4 H s + 43 0.925906 1 C f 0 45 0.920341 1 C f 2 + + Vector 101 Occ=0.000000D+00 E= 3.953541D+00 Symmetry=b2 + MO Center= 1.0D-16, 1.4D-12, -5.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 6.434725 1 C py 10 -4.068318 1 C py + 95 -3.820890 3 H s 118 3.820890 4 H s + 59 -3.755158 2 O py 94 2.891705 3 H s + 117 -2.891705 4 H s 24 2.355280 1 C d -1 + 101 -2.237746 3 H py 124 -2.237746 4 H py + + Vector 102 Occ=0.000000D+00 E= 4.069144D+00 Symmetry=b1 + MO Center= 6.1D-23, -1.4D-14, 2.6D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.534618 1 C px 21 -0.939948 1 C d 1 + 44 0.861611 1 C f 1 55 0.831815 2 O px + 90 0.772800 2 O f 1 37 -0.706151 1 C f 1 + 52 -0.701308 2 O px 72 -0.702659 2 O d 1 + 58 -0.582473 2 O px 100 -0.467551 3 H px + + Vector 103 Occ=0.000000D+00 E= 4.127962D+00 Symmetry=b2 + MO Center= 1.0D-15, 1.6D-12, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.762185 1 C py 94 -7.189399 3 H s + 117 7.189399 4 H s 95 -6.428791 3 H s + 118 6.428791 4 H s 13 5.260094 1 C py + 24 -4.052314 1 C d -1 101 3.110433 3 H py + 124 3.110433 4 H py 104 1.905621 3 H py + + Vector 104 Occ=0.000000D+00 E= 4.167667D+00 Symmetry=a1 + MO Center= 1.9D-18, -2.0D-12, -5.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.023410 1 C s 11 -3.837402 1 C pz + 94 -3.377155 3 H s 117 -3.377155 4 H s + 95 -2.313120 3 H s 118 -2.313120 4 H s + 14 -1.927098 1 C pz 60 -1.397280 2 O pz + 101 1.326207 3 H py 124 -1.326207 4 H py + + Vector 105 Occ=0.000000D+00 E= 4.178786D+00 Symmetry=a2 + MO Center= -8.7D-16, -6.7D-14, -7.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.996046 3 H px 123 -0.996046 4 H px + 23 -0.856860 1 C d -2 34 0.741253 1 C f -2 + 103 0.561093 3 H px 109 0.560047 3 H d 1 + 126 -0.561093 4 H px 132 -0.560047 4 H d 1 + 87 0.520642 2 O f -2 41 0.483071 1 C f -2 + + Vector 106 Occ=0.000000D+00 E= 4.210584D+00 Symmetry=b2 + MO Center= -3.9D-17, 6.8D-13, -6.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.302911 1 C py 94 -3.794646 3 H s + 117 3.794646 4 H s 101 2.353407 3 H py + 124 2.353407 4 H py 24 -2.317815 1 C d -1 + 102 -1.548019 3 H pz 125 1.548019 4 H pz + 13 -1.011957 1 C py 42 -1.015573 1 C f -1 + + Vector 107 Occ=0.000000D+00 E= 4.253497D+00 Symmetry=a1 + MO Center= 6.4D-18, -4.7D-13, -9.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.449485 1 C pz 50 -4.124985 2 O s + 25 3.254555 1 C d 0 51 -3.149562 2 O s + 4 2.875345 1 C s 30 2.832715 1 C d 0 + 60 -2.815543 2 O pz 95 2.375345 3 H s + 118 2.375345 4 H s 76 1.833300 2 O d 0 + + Vector 108 Occ=0.000000D+00 E= 4.383455D+00 Symmetry=b1 + MO Center= 1.2D-20, 1.2D-13, -8.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.805817 1 C px 26 0.773889 1 C d 1 + 31 0.758238 1 C d 1 37 0.682685 1 C f 1 + 100 -0.625437 3 H px 123 -0.625437 4 H px + 58 0.620097 2 O px 109 0.588915 3 H d 1 + 132 0.588915 4 H d 1 103 -0.550093 3 H px + + Vector 109 Occ=0.000000D+00 E= 4.584943D+00 Symmetry=a1 + MO Center= -1.2D-19, 7.7D-15, -6.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.505060 1 C pz 50 -2.669311 2 O s + 11 1.853095 1 C pz 51 -1.752784 2 O s + 95 1.320371 3 H s 118 1.320371 4 H s + 57 1.190727 2 O pz 30 0.913310 1 C d 0 + 76 0.898426 2 O d 0 36 0.869808 1 C f 0 + + Vector 110 Occ=0.000000D+00 E= 4.663237D+00 Symmetry=b1 + MO Center= 8.8D-19, 2.3D-12, -1.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 -2.038967 3 H px 123 -2.038967 4 H px + 9 1.867595 1 C px 12 1.727147 1 C px + 26 1.151702 1 C d 1 46 1.065317 1 C f 3 + 97 0.903636 3 H px 120 0.903636 4 H px + 103 -0.588761 3 H px 126 -0.588761 4 H px + + Vector 111 Occ=0.000000D+00 E= 4.698504D+00 Symmetry=a2 + MO Center= 6.1D-18, -2.4D-12, -1.1D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.510590 3 H px 123 -2.510590 4 H px + 23 -2.264652 1 C d -2 41 1.188606 1 C f -2 + 97 -0.875121 3 H px 120 0.875121 4 H px + 111 -0.651684 3 H d -2 134 -0.651684 4 H d -2 + 106 -0.500185 3 H d -2 129 -0.500185 4 H d -2 + + Vector 112 Occ=0.000000D+00 E= 4.774550D+00 Symmetry=a1 + MO Center= -3.5D-19, -1.4D-14, -8.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 4.750790 2 O s 4 -4.091576 1 C s + 25 -3.991099 1 C d 0 11 -2.459012 1 C pz + 51 2.372569 2 O s 102 -2.212034 3 H pz + 125 -2.212034 4 H pz 27 -1.756615 1 C d 2 + 5 -1.718406 1 C s 60 -1.655995 2 O pz + + Vector 113 Occ=0.000000D+00 E= 5.048781D+00 Symmetry=b1 + MO Center= -6.7D-21, 2.0D-14, -5.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.457054 1 C px 55 -1.168380 2 O px + 58 -1.061929 2 O px 72 -0.919614 2 O d 1 + 26 -0.860235 1 C d 1 37 -0.863249 1 C f 1 + 39 0.835067 1 C f 3 77 -0.734778 2 O d 1 + 106 0.685031 3 H d -2 129 -0.685031 4 H d -2 + + Vector 114 Occ=0.000000D+00 E= 4.988118D+00 Symmetry=b2 + MO Center= 2.1D-17, -1.8D-14, -1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.490161 1 C py 95 -3.031065 3 H s + 118 3.031065 4 H s 13 2.913377 1 C py + 94 -2.201312 3 H s 117 2.201312 4 H s + 59 -2.130643 2 O py 42 1.921017 1 C f -1 + 101 1.720121 3 H py 124 1.720121 4 H py + + Vector 115 Occ=0.000000D+00 E= 5.101255D+00 Symmetry=b2 + MO Center= 1.9D-18, 7.4D-13, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.917975 3 H pz 125 -3.917975 4 H pz + 42 3.404711 1 C f -1 10 -2.941643 1 C py + 24 -1.858814 1 C d -1 59 -1.630959 2 O py + 13 1.467925 1 C py 101 1.318273 3 H py + 124 1.318273 4 H py 95 -1.152077 3 H s + + Vector 116 Occ=0.000000D+00 E= 5.160681D+00 Symmetry=b1 + MO Center= 2.1D-19, 8.8D-14, -1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.034482 1 C d 1 58 1.540583 2 O px + 55 1.480070 2 O px 72 1.113282 2 O d 1 + 77 0.930166 2 O d 1 90 -0.833984 2 O f 1 + 37 0.823572 1 C f 1 9 -0.803961 1 C px + 100 -0.768523 3 H px 123 -0.768523 4 H px + + Vector 117 Occ=0.000000D+00 E= 5.290454D+00 Symmetry=a2 + MO Center= 7.1D-17, -9.0D-14, -8.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.114213 1 C f -2 106 -0.819839 3 H d -2 + 129 -0.819839 4 H d -2 18 -0.760334 1 C d -2 + 97 0.519020 3 H px 120 -0.519020 4 H px + 103 -0.407761 3 H px 126 0.407761 4 H px + 87 0.358235 2 O f -2 28 0.351287 1 C d -2 + + Vector 118 Occ=0.000000D+00 E= 5.296568D+00 Symmetry=a1 + MO Center= 1.5D-18, -5.1D-13, -9.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.247063 1 C d 0 102 1.897678 3 H pz + 125 1.897678 4 H pz 27 1.726270 1 C d 2 + 11 -1.218943 1 C pz 14 -1.200361 1 C pz + 101 0.794065 3 H py 124 -0.794065 4 H py + 50 -0.769322 2 O s 4 -0.694201 1 C s + + Vector 119 Occ=0.000000D+00 E= 5.338649D+00 Symmetry=b2 + MO Center= 1.9D-17, -1.5D-13, -9.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 2.470639 3 H s 118 -2.470639 4 H s + 101 -2.250871 3 H py 124 -2.250871 4 H py + 94 1.459675 3 H s 117 -1.459675 4 H s + 13 -1.403421 1 C py 42 -1.360949 1 C f -1 + 59 1.043115 2 O py 10 -0.906187 1 C py + + Vector 120 Occ=0.000000D+00 E= 5.400042D+00 Symmetry=a1 + MO Center= 8.4D-19, -1.4D-13, -5.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.014524 1 C s 95 -2.068961 3 H s + 118 -2.068961 4 H s 11 -2.042263 1 C pz + 50 1.933053 2 O s 57 -1.387158 2 O pz + 14 -1.291085 1 C pz 3 -1.001913 1 C s + 94 -0.980601 3 H s 117 -0.980601 4 H s + + Vector 121 Occ=0.000000D+00 E= 5.895198D+00 Symmetry=a1 + MO Center= -4.2D-18, 1.8D-13, -6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.578447 2 O s 11 -5.267902 1 C pz + 51 3.008652 2 O s 60 -2.847496 2 O pz + 94 -2.837772 3 H s 117 -2.837772 4 H s + 95 -2.722231 3 H s 118 -2.722231 4 H s + 14 -2.575981 1 C pz 101 2.271989 3 H py + + Vector 122 Occ=0.000000D+00 E= 6.096575D+00 Symmetry=b2 + MO Center= -2.7D-18, 5.8D-13, -2.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.182632 3 H s 117 -6.182632 4 H s + 10 -5.036429 1 C py 24 4.179703 1 C d -1 + 59 -3.630810 2 O py 102 2.778101 3 H pz + 125 -2.778101 4 H pz 95 2.319802 3 H s + 118 -2.319802 4 H s 101 -2.087763 3 H py + + Vector 123 Occ=0.000000D+00 E= 6.216435D+00 Symmetry=a1 + MO Center= 1.9D-16, 2.6D-14, 8.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 9.112105 2 O s 11 -8.029098 1 C pz + 94 -5.079678 3 H s 117 -5.079678 4 H s + 60 -4.976565 2 O pz 51 4.628404 2 O s + 14 -4.169826 1 C pz 57 -2.726226 2 O pz + 95 -2.367169 3 H s 118 -2.367169 4 H s + + Vector 124 Occ=0.000000D+00 E= 6.562175D+00 Symmetry=b2 + MO Center= 3.8D-18, -4.2D-13, -3.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 9.493396 1 C py 94 -8.633529 3 H s + 117 8.633529 4 H s 95 -7.553311 3 H s + 118 7.553311 4 H s 13 6.885566 1 C py + 101 3.876138 3 H py 124 3.876138 4 H py + 24 -3.056829 1 C d -1 102 -1.915159 3 H pz + + Vector 125 Occ=0.000000D+00 E= 6.509335D+00 Symmetry=b1 + MO Center= 1.6D-19, -1.1D-15, 6.7D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.216288 2 O f 3 92 -0.669366 2 O f 3 + 46 0.416426 1 C f 3 100 -0.350199 3 H px + 123 -0.350199 4 H px 26 0.254711 1 C d 1 + 12 0.228991 1 C px 9 0.193425 1 C px + 58 0.132872 2 O px 44 0.114784 1 C f 1 + + Vector 126 Occ=0.000000D+00 E= 6.488123D+00 Symmetry=b2 + MO Center= -1.1D-17, -2.6D-13, 1.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -6.611091 3 H s 118 6.611091 4 H s + 10 6.559540 1 C py 94 -6.188756 3 H s + 117 6.188756 4 H s 13 6.112976 1 C py + 101 2.432368 3 H py 124 2.432368 4 H py + 24 -2.212569 1 C d -1 104 1.544926 3 H py + + Vector 127 Occ=0.000000D+00 E= 6.845362D+00 Symmetry=a2 + MO Center= -1.8D-17, 1.7D-17, 6.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.273762 2 O f -2 87 -0.936313 2 O f -2 + 41 -0.844122 1 C f -2 74 0.725196 2 O d -2 + 23 -0.476324 1 C d -2 28 -0.378425 1 C d -2 + 34 0.332509 1 C f -2 103 0.224834 3 H px + 126 -0.224834 4 H px 100 -0.216837 3 H px + + Vector 128 Occ=0.000000D+00 E= 6.878683D+00 Symmetry=a1 + MO Center= 1.9D-18, 2.3D-14, 5.4D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.317093 2 O s 84 1.237746 2 O f 2 + 4 -1.169848 1 C s 11 -0.888807 1 C pz + 91 -0.856705 2 O f 2 27 -0.815686 1 C d 2 + 51 0.782576 2 O s 78 0.578751 2 O d 2 + 60 -0.566813 2 O pz 45 -0.537422 1 C f 2 + + Vector 129 Occ=0.000000D+00 E= 7.068584D+00 Symmetry=b1 + MO Center= 1.2D-20, -1.0D-14, 5.5D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.303514 2 O f 1 58 1.118958 2 O px + 77 0.716384 2 O d 1 90 -0.703963 2 O f 1 + 26 0.619879 1 C d 1 37 -0.539803 1 C f 1 + 12 -0.505924 1 C px 21 -0.429675 1 C d 1 + 55 -0.377842 2 O px 44 0.313846 1 C f 1 + + Vector 130 Occ=0.000000D+00 E= 7.090534D+00 Symmetry=a2 + MO Center= 6.6D-17, 1.2D-14, 6.2D-01, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.221466 2 O d -2 69 -0.983560 2 O d -2 + 41 0.429067 1 C f -2 28 -0.362425 1 C d -2 + 103 0.302379 3 H px 126 -0.302379 4 H px + 87 0.272860 2 O f -2 100 0.212527 3 H px + 123 -0.212527 4 H px 74 0.196659 2 O d -2 + + Vector 131 Occ=0.000000D+00 E= 7.116114D+00 Symmetry=a1 + MO Center= -1.1D-17, -2.5D-14, 6.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.058943 2 O s 11 -1.931861 1 C pz + 60 -1.785870 2 O pz 51 1.561115 2 O s + 68 -1.108468 2 O d 2 94 -1.070908 3 H s + 117 -1.070908 4 H s 5 -1.026224 1 C s + 25 -1.013942 1 C d 0 4 -0.939412 1 C s + + Vector 132 Occ=0.000000D+00 E= 7.345997D+00 Symmetry=a1 + MO Center= 1.5D-18, 8.7D-15, 5.3D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.682872 1 C s 50 3.285159 2 O s + 14 -3.106523 1 C pz 11 -2.863561 1 C pz + 95 -2.426560 3 H s 118 -2.426560 4 H s + 94 -2.159780 3 H s 117 -2.159780 4 H s + 51 2.022278 2 O s 57 -1.670501 2 O pz + + Vector 133 Occ=0.000000D+00 E= 7.489595D+00 Symmetry=b1 + MO Center= -2.0D-16, 6.7D-16, 6.6D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.986604 2 O px 72 1.702736 2 O d 1 + 26 1.626234 1 C d 1 9 -1.367286 1 C px + 67 -1.276548 2 O d 1 55 0.654152 2 O px + 12 -0.590725 1 C px 77 0.587148 2 O d 1 + 90 -0.552261 2 O f 1 44 0.497776 1 C f 1 + + Vector 134 Occ=0.000000D+00 E= 7.610299D+00 Symmetry=b2 + MO Center= -3.9D-19, -8.5D-15, 5.3D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -2.638874 2 O py 13 2.599668 1 C py + 10 2.135386 1 C py 70 2.125518 2 O d -1 + 95 -1.922303 3 H s 118 1.922303 4 H s + 35 1.549589 1 C f -1 56 -1.520372 2 O py + 24 1.409920 1 C d -1 42 1.277679 1 C f -1 + + Vector 135 Occ=0.000000D+00 E= 7.662565D+00 Symmetry=a1 + MO Center= -1.5D-18, -5.3D-15, 6.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.973292 2 O s 60 -2.667532 2 O pz + 11 -2.505698 1 C pz 71 1.636441 2 O d 0 + 66 -1.226121 2 O d 0 51 1.212588 2 O s + 4 -1.106510 1 C s 14 -1.105209 1 C pz + 94 -1.108859 3 H s 117 -1.108859 4 H s + + Vector 136 Occ=0.000000D+00 E= 7.665845D+00 Symmetry=b2 + MO Center= 2.3D-18, 9.7D-15, 3.6D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.822221 1 C py 95 -2.984948 3 H s + 118 2.984948 4 H s 59 -2.547634 2 O py + 24 1.986808 1 C d -1 10 1.484097 1 C py + 75 1.132654 2 O d -1 65 -1.011188 2 O d -1 + 35 -0.968105 1 C f -1 81 0.810723 2 O f -1 + + Vector 137 Occ=0.000000D+00 E= 1.487341D+01 Symmetry=a1 + MO Center= -7.4D-20, -9.6D-15, 3.9D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.423432 1 C s 48 -7.175715 2 O s + 47 -4.511573 2 O s 25 3.811785 1 C d 0 + 57 3.096820 2 O pz 49 2.501212 2 O s + 94 -2.401221 3 H s 117 -2.401221 4 H s + 3 -1.916878 1 C s 95 -1.843463 3 H s + + Vector 138 Occ=0.000000D+00 E= 1.648558D+01 Symmetry=a1 + MO Center= 2.6D-19, 2.8D-13, -5.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.849066 1 C s 2 14.803165 1 C s + 1 8.042618 1 C s 94 -6.319857 3 H s + 117 -6.319857 4 H s 95 -6.167894 3 H s + 118 -6.167894 4 H s 60 5.375108 2 O pz + 50 -5.215724 2 O s 101 3.127499 3 H py + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-2.062177D+01 Symmetry=a1 + MO Center= -2.2D-30, 4.3D-18, 6.8D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.975555 2 O s 49 0.042777 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.127953D+01 Symmetry=a1 + MO Center= 1.4D-17, 1.1D-16, -5.3D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.978042 1 C s 3 0.044005 1 C s + + Vector 3 Occ=1.000000D+00 E=-1.394856D+00 Symmetry=a1 + MO Center= 9.4D-17, -4.8D-16, 3.2D-01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.461917 2 O s 2 0.261105 1 C s + 50 0.253857 2 O s 4 0.129701 1 C s + 49 0.119449 2 O s 57 -0.107341 2 O pz + 8 0.098480 1 C pz 54 -0.080963 2 O pz + 11 0.070239 1 C pz 3 0.053879 1 C s + + Vector 4 Occ=1.000000D+00 E=-8.726763D-01 Symmetry=a1 + MO Center= 8.5D-16, -3.5D-16, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.405855 1 C s 4 0.314400 1 C s + 48 -0.258743 2 O s 50 -0.254828 2 O s + 57 -0.135471 2 O pz 54 -0.114034 2 O pz + 11 -0.089667 1 C pz 93 0.088018 3 H s + 116 0.088018 4 H s 3 0.086461 1 C s + + Vector 5 Occ=1.000000D+00 E=-6.162881D-01 Symmetry=b2 + MO Center= 2.2D-31, 1.6D-16, -6.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.358220 1 C py 13 0.261521 1 C py + 7 0.251352 1 C py 93 0.122582 3 H s + 116 -0.122582 4 H s 94 0.120955 3 H s + 117 -0.120955 4 H s 95 -0.119952 3 H s + 118 0.119952 4 H s 56 0.095760 2 O py + + Vector 6 Occ=1.000000D+00 E=-6.654524D-01 Symmetry=a1 + MO Center= -9.3D-30, -6.2D-18, 2.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.345856 2 O pz 54 0.281040 2 O pz + 11 -0.238142 1 C pz 50 0.211315 2 O s + 8 -0.208028 1 C pz 60 0.197577 2 O pz + 48 0.139579 2 O s 4 0.127410 1 C s + 14 -0.092707 1 C pz 94 0.087182 3 H s + + Vector 7 Occ=1.000000D+00 E=-6.617524D-01 Symmetry=b1 + MO Center= 6.9D-16, 3.0D-16, 3.6D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.398620 2 O px 52 0.313856 2 O px + 58 0.248879 2 O px 9 0.224462 1 C px + 6 0.169172 1 C px 12 0.092585 1 C px + + Vector 8 Occ=1.000000D+00 E=-2.987982D-01 Symmetry=b1 + MO Center= -2.6D-15, -1.5D-15, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.422033 1 C px 12 0.374299 1 C px + 6 0.289417 1 C px 55 -0.277157 2 O px + 58 -0.256201 2 O px 52 -0.216918 2 O px + 61 -0.090864 2 O px 15 0.077581 1 C px + 26 0.049646 1 C d 1 31 0.041816 1 C d 1 + + Vector 9 Occ=0.000000D+00 E= 3.010366D-02 Symmetry=a1 + MO Center= -1.3D-14, 2.2D-12, -1.9D+00, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.440347 1 C s 4 2.848228 1 C s + 96 -1.715796 3 H s 119 -1.715796 4 H s + 95 -1.627856 3 H s 118 -1.627856 4 H s + 51 -1.145680 2 O s 14 -0.446875 1 C pz + 63 0.354988 2 O pz 104 0.343283 3 H py + + Vector 10 Occ=0.000000D+00 E= 5.414570D-02 Symmetry=b2 + MO Center= -1.1D-30, -3.0D-14, 2.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.930297 3 H s 119 -1.930297 4 H s + 16 -1.089673 1 C py 62 0.803493 2 O py + 59 0.460272 2 O py 13 -0.369441 1 C py + 56 0.283058 2 O py 29 -0.256773 1 C d -1 + 105 0.256657 3 H pz 128 -0.256657 4 H pz + + Vector 11 Occ=0.000000D+00 E= 4.221834D-02 Symmetry=b2 + MO Center= 3.0D-28, -2.2D-12, -1.9D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 4.845780 3 H s 119 -4.845780 4 H s + 16 -2.318618 1 C py 95 1.865371 3 H s + 118 -1.865371 4 H s 13 -1.373000 1 C py + 105 0.339398 3 H pz 128 -0.339398 4 H pz + 104 -0.308443 3 H py 127 -0.308443 4 H py + + Vector 12 Occ=0.000000D+00 E= 7.362719D-02 Symmetry=a1 + MO Center= -3.1D-15, -6.4D-14, 2.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.330439 2 O s 5 -1.973970 1 C s + 17 -1.954205 1 C pz 14 -1.705818 1 C pz + 95 -1.234187 3 H s 118 -1.234187 4 H s + 50 0.966499 2 O s 30 -0.619217 1 C d 0 + 63 -0.543150 2 O pz 60 -0.392550 2 O pz + + Vector 13 Occ=0.000000D+00 E= 8.655360D-02 Symmetry=b1 + MO Center= 1.9D-14, -1.4D-14, -9.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.689937 1 C px 61 -0.570318 2 O px + 103 -0.334258 3 H px 126 -0.334258 4 H px + 12 0.117541 1 C px 58 0.108530 2 O px + 9 -0.087357 1 C px 6 -0.080924 1 C px + 26 0.062630 1 C d 1 46 0.032384 1 C f 3 + + Vector 14 Occ=0.000000D+00 E= 1.385647D-01 Symmetry=a1 + MO Center= 2.3D-15, 8.1D-13, -1.7D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 11.122963 1 C s 4 7.462331 1 C s + 95 -4.489651 3 H s 118 -4.489651 4 H s + 51 -3.955771 2 O s 96 -2.381534 3 H s + 119 -2.381534 4 H s 63 1.124122 2 O pz + 17 -0.914028 1 C pz 14 -0.903966 1 C pz + + Vector 15 Occ=0.000000D+00 E= 1.333611D-01 Symmetry=b2 + MO Center= 2.0D-15, -3.4D-13, -8.7D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 6.441417 3 H s 119 -6.441417 4 H s + 95 5.892041 3 H s 118 -5.892041 4 H s + 16 -5.403133 1 C py 13 -3.895477 1 C py + 29 1.039144 1 C d -1 104 -0.888606 3 H py + 127 -0.888606 4 H py 105 0.622909 3 H pz + + Vector 16 Occ=0.000000D+00 E= 1.683586D-01 Symmetry=a1 + MO Center= -6.0D-16, -2.6D-13, 1.0D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.197840 2 O s 63 -2.967008 2 O pz + 14 -2.182364 1 C pz 95 -2.036326 3 H s + 118 -2.036326 4 H s 5 -1.712891 1 C s + 4 1.382554 1 C s 104 1.245674 3 H py + 127 -1.245674 4 H py 17 0.806629 1 C pz + + Vector 17 Occ=0.000000D+00 E= 2.153375D-01 Symmetry=b2 + MO Center= -1.2D-16, 1.5D-13, 3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.761808 1 C py 62 -3.707979 2 O py + 96 -3.560471 3 H s 119 3.560471 4 H s + 29 2.782434 1 C d -1 95 2.433098 3 H s + 118 -2.433098 4 H s 105 -0.955212 3 H pz + 128 0.955212 4 H pz 59 -0.885738 2 O py + + Vector 18 Occ=0.000000D+00 E= 1.957995D-01 Symmetry=b1 + MO Center= -3.2D-15, 1.1D-16, 1.1D+00, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.879480 2 O px 15 -1.331546 1 C px + 31 1.003379 1 C d 1 12 -0.553066 1 C px + 103 -0.459160 3 H px 126 -0.459160 4 H px + 77 0.413579 2 O d 1 58 0.357224 2 O px + 26 0.231622 1 C d 1 9 -0.085426 1 C px + + Vector 19 Occ=0.000000D+00 E= 2.221596D-01 Symmetry=a1 + MO Center= 3.4D-16, 5.3D-14, -8.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.067023 1 C s 51 -2.128567 2 O s + 104 1.436329 3 H py 127 -1.436329 4 H py + 30 1.159048 1 C d 0 50 -1.139347 2 O s + 63 0.975401 2 O pz 94 -0.713936 3 H s + 117 -0.713936 4 H s 5 -0.371920 1 C s + + Vector 20 Occ=0.000000D+00 E= 2.595468D-01 Symmetry=a2 + MO Center= -2.4D-15, 9.0D-15, -1.2D+00, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.627390 3 H px 126 -1.627390 4 H px + 28 -0.432065 1 C d -2 23 -0.264793 1 C d -2 + 111 -0.208846 3 H d -2 134 -0.208846 4 H d -2 + 41 0.145224 1 C f -2 100 0.137625 3 H px + 123 -0.137625 4 H px 114 -0.113745 3 H d 1 + + Vector 21 Occ=0.000000D+00 E= 2.531858D-01 Symmetry=a1 + MO Center= -5.5D-16, 4.2D-15, -2.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.436276 2 O s 14 -4.013826 1 C pz + 17 -2.339921 1 C pz 5 -2.029361 1 C s + 95 -1.818649 3 H s 118 -1.818649 4 H s + 50 1.475295 2 O s 30 -1.103303 1 C d 0 + 4 -0.627983 1 C s 60 -0.559627 2 O pz + + Vector 22 Occ=0.000000D+00 E= 2.846917D-01 Symmetry=b2 + MO Center= 9.8D-16, -8.5D-15, -7.5D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 5.205377 3 H s 118 -5.205377 4 H s + 16 3.878057 1 C py 13 -2.788211 1 C py + 62 -2.674413 2 O py 104 -2.589104 3 H py + 127 -2.589104 4 H py 105 2.426646 3 H pz + 128 -2.426646 4 H pz 96 -2.410783 3 H s + + Vector 23 Occ=0.000000D+00 E= 3.105713D-01 Symmetry=b1 + MO Center= -1.0D-15, -1.6D-17, -1.2D+00, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.493320 1 C px 103 -2.518228 3 H px + 126 -2.518228 4 H px 15 1.461628 1 C px + 61 -0.656568 2 O px 31 0.612853 1 C d 1 + 9 0.373939 1 C px 58 -0.280312 2 O px + 111 0.265724 3 H d -2 134 -0.265724 4 H d -2 + + Vector 24 Occ=0.000000D+00 E= 3.402433D-01 Symmetry=b2 + MO Center= 1.3D-15, -9.0D-12, -9.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.506327 1 C py 16 4.431043 1 C py + 96 -3.794434 3 H s 119 3.794434 4 H s + 95 -3.561963 3 H s 118 3.561963 4 H s + 105 -1.943189 3 H pz 128 1.943189 4 H pz + 104 -1.634477 3 H py 127 -1.634477 4 H py + + Vector 25 Occ=0.000000D+00 E= 3.351424D-01 Symmetry=a1 + MO Center= -5.2D-17, 8.5D-12, -9.7D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 12.772515 2 O s 95 -6.012931 3 H s + 118 -6.012931 4 H s 5 -5.529078 1 C s + 105 -4.487223 3 H pz 128 -4.487223 4 H pz + 63 -3.915035 2 O pz 30 -3.807084 1 C d 0 + 32 -3.110015 1 C d 2 4 3.052545 1 C s + + Vector 26 Occ=0.000000D+00 E= 3.626755D-01 Symmetry=a1 + MO Center= 4.0D-15, -7.8D-14, -8.2D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 10.739708 1 C s 51 -7.209688 2 O s + 4 6.730296 1 C s 95 -3.864639 3 H s + 118 -3.864639 4 H s 32 -1.847513 1 C d 2 + 50 -1.789225 2 O s 105 1.507610 3 H pz + 128 1.507610 4 H pz 60 1.314507 2 O pz + + Vector 27 Occ=0.000000D+00 E= 3.924829D-01 Symmetry=a1 + MO Center= -8.2D-17, 1.2D-12, -1.3D+00, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 21.792085 1 C s 95 -12.222240 3 H s + 118 -12.222240 4 H s 5 7.126584 1 C s + 14 -4.401331 1 C pz 104 3.574365 3 H py + 127 -3.574365 4 H py 105 -2.570396 3 H pz + 128 -2.570396 4 H pz 94 -1.979107 3 H s + + Vector 28 Occ=0.000000D+00 E= 3.891036D-01 Symmetry=a2 + MO Center= 2.7D-14, -1.4D-12, -5.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 3.602403 1 C d -2 103 -3.536217 3 H px + 126 3.536217 4 H px 23 0.283953 1 C d -2 + 111 0.257368 3 H d -2 134 0.257368 4 H d -2 + 114 0.230413 3 H d 1 137 -0.230413 4 H d 1 + 100 -0.207473 3 H px 123 0.207473 4 H px + + Vector 29 Occ=0.000000D+00 E= 3.990721D-01 Symmetry=b2 + MO Center= -2.7D-14, 1.6D-12, -1.0D+00, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 27.146932 3 H s 118 -27.146932 4 H s + 13 -16.916223 1 C py 104 -7.847100 3 H py + 127 -7.847100 4 H py 29 3.707734 1 C d -1 + 105 2.888291 3 H pz 128 -2.888291 4 H pz + 96 2.209693 3 H s 119 -2.209693 4 H s + + Vector 30 Occ=0.000000D+00 E= 4.149549D-01 Symmetry=b1 + MO Center= -2.0D-15, 1.5D-12, -3.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.976482 1 C d 1 61 2.036276 2 O px + 58 1.860762 2 O px 103 -1.383168 3 H px + 126 -1.383168 4 H px 77 0.625878 2 O d 1 + 26 0.508334 1 C d 1 15 -0.447343 1 C px + 44 0.286466 1 C f 1 12 -0.181220 1 C px + + Vector 31 Occ=0.000000D+00 E= 4.858116D-01 Symmetry=a1 + MO Center= -1.1D-15, 3.5D-13, -8.5D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.267081 1 C s 30 -5.628667 1 C d 0 + 95 -5.148677 3 H s 118 -5.148677 4 H s + 105 -4.921421 3 H pz 128 -4.921421 4 H pz + 14 4.239441 1 C pz 32 -3.413580 1 C d 2 + 5 2.827776 1 C s 60 2.456922 2 O pz + + Vector 32 Occ=0.000000D+00 E= 5.341994D-01 Symmetry=b2 + MO Center= -1.2D-15, -9.5D-13, -4.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.222382 1 C d -1 105 -2.983351 3 H pz + 128 2.983351 4 H pz 59 -2.541422 2 O py + 62 -2.052679 2 O py 13 1.735540 1 C py + 16 1.350461 1 C py 96 -1.317494 3 H s + 119 1.317494 4 H s 94 0.777340 3 H s + + Vector 33 Occ=0.000000D+00 E= 5.545640D-01 Symmetry=b1 + MO Center= 7.8D-16, -6.1D-14, -7.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 6.162698 1 C px 103 -2.017174 3 H px + 126 -2.017174 4 H px 58 -1.720811 2 O px + 77 -1.081505 2 O d 1 61 -0.987732 2 O px + 15 0.445616 1 C px 26 -0.432986 1 C d 1 + 44 -0.376508 1 C f 1 100 -0.340500 3 H px + + Vector 34 Occ=0.000000D+00 E= 5.687559D-01 Symmetry=a1 + MO Center= 2.9D-16, 1.7D-13, -6.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.383295 2 O s 14 -6.774781 1 C pz + 95 -5.840364 3 H s 118 -5.840364 4 H s + 50 5.705154 2 O s 30 -5.128442 1 C d 0 + 4 -3.019481 1 C s 105 -2.387160 3 H pz + 128 -2.387160 4 H pz 32 -2.094668 1 C d 2 + + Vector 35 Occ=0.000000D+00 E= 7.063731D-01 Symmetry=a1 + MO Center= 6.6D-16, -1.8D-13, 5.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.870387 2 O s 5 -3.134643 1 C s + 4 -2.206472 1 C s 14 -2.139817 1 C pz + 50 2.083536 2 O s 63 -2.068819 2 O pz + 30 -1.675992 1 C d 0 95 -1.381346 3 H s + 118 -1.381346 4 H s 105 -1.355902 3 H pz + + Vector 36 Occ=0.000000D+00 E= 6.862267D-01 Symmetry=b2 + MO Center= -9.2D-16, 8.6D-14, -3.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -13.161423 3 H s 118 13.161423 4 H s + 13 13.042357 1 C py 59 -4.192776 2 O py + 16 3.499648 1 C py 104 2.680122 3 H py + 127 2.680122 4 H py 62 -2.653964 2 O py + 96 -2.657164 3 H s 119 2.657164 4 H s + + Vector 37 Occ=0.000000D+00 E= 6.741040D-01 Symmetry=a1 + MO Center= 8.2D-17, -5.2D-14, -3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.011543 1 C s 95 -7.675293 3 H s + 118 -7.675293 4 H s 51 5.690389 2 O s + 14 -5.611092 1 C pz 30 -4.981207 1 C d 0 + 105 -3.143022 3 H pz 128 -3.143022 4 H pz + 32 -3.064180 1 C d 2 94 -2.475459 3 H s + + Vector 38 Occ=0.000000D+00 E= 7.713517D-01 Symmetry=b2 + MO Center= 1.7D-16, -9.4D-13, -5.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -27.637488 3 H s 118 27.637488 4 H s + 13 25.498649 1 C py 104 4.617429 3 H py + 127 4.617429 4 H py 105 -4.068347 3 H pz + 128 4.068347 4 H pz 29 -3.631435 1 C d -1 + 94 -2.576715 3 H s 117 2.576715 4 H s + + Vector 39 Occ=0.000000D+00 E= 8.191415D-01 Symmetry=a2 + MO Center= -5.4D-16, 2.2D-13, -3.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.714490 1 C d -2 74 -1.281826 2 O d -2 + 23 -1.019501 1 C d -2 111 -0.755171 3 H d -2 + 134 -0.755171 4 H d -2 41 0.705356 1 C f -2 + 103 -0.352232 3 H px 126 0.352232 4 H px + 100 0.316500 3 H px 123 -0.316500 4 H px + + Vector 40 Occ=0.000000D+00 E= 8.048662D-01 Symmetry=b1 + MO Center= -1.8D-15, 2.6D-13, 9.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.603810 2 O px 77 1.566826 2 O d 1 + 31 1.316056 1 C d 1 103 -0.695654 3 H px + 126 -0.695654 4 H px 15 -0.568698 1 C px + 26 0.536542 1 C d 1 9 -0.503458 1 C px + 58 0.448902 2 O px 111 0.441477 3 H d -2 + + Vector 41 Occ=0.000000D+00 E= 8.670020D-01 Symmetry=a1 + MO Center= -6.0D-16, -1.6D-13, -8.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 32.831888 1 C s 95 -14.338109 3 H s + 118 -14.338109 4 H s 5 10.045587 1 C s + 14 -7.284394 1 C pz 94 -4.678743 3 H s + 117 -4.678743 4 H s 50 -4.140626 2 O s + 51 -3.935227 2 O s 60 3.354125 2 O pz + + Vector 42 Occ=0.000000D+00 E= 8.320407D-01 Symmetry=a1 + MO Center= 8.0D-16, -6.6D-14, 1.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 13.649275 1 C s 51 -5.465708 2 O s + 50 -3.786881 2 O s 30 2.982688 1 C d 0 + 104 2.938270 3 H py 127 -2.938270 4 H py + 5 2.793300 1 C s 95 -2.699547 3 H s + 118 -2.699547 4 H s 32 2.650825 1 C d 2 + + Vector 43 Occ=0.000000D+00 E= 8.672159D-01 Symmetry=a2 + MO Center= -1.4D-15, -3.9D-13, -2.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 2.559958 3 H px 126 -2.559958 4 H px + 28 -2.318657 1 C d -2 74 1.293042 2 O d -2 + 23 -1.028143 1 C d -2 111 -0.626213 3 H d -2 + 134 -0.626213 4 H d -2 114 -0.420948 3 H d 1 + 137 0.420948 4 H d 1 100 0.142524 3 H px + + Vector 44 Occ=0.000000D+00 E= 8.834705D-01 Symmetry=b2 + MO Center= 2.5D-16, 1.2D-12, -1.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 1.698011 2 O d -1 24 1.480914 1 C d -1 + 59 -1.318100 2 O py 16 -0.788807 1 C py + 94 0.691649 3 H s 101 -0.690506 3 H py + 117 -0.691649 4 H s 124 -0.690506 4 H py + 96 0.669588 3 H s 119 -0.669588 4 H s + + Vector 45 Occ=0.000000D+00 E= 9.330151D-01 Symmetry=b2 + MO Center= 5.1D-16, 1.1D-13, -9.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 20.640202 3 H s 118 -20.640202 4 H s + 13 -16.499614 1 C py 104 -6.010761 3 H py + 127 -6.010761 4 H py 59 3.326126 2 O py + 94 3.285311 3 H s 117 -3.285311 4 H s + 29 2.283422 1 C d -1 42 -2.244939 1 C f -1 + + Vector 46 Occ=0.000000D+00 E= 9.470303D-01 Symmetry=b1 + MO Center= -2.6D-15, -2.2D-13, -1.2D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.553626 1 C px 103 -1.744199 3 H px + 126 -1.744199 4 H px 26 1.157758 1 C d 1 + 111 0.830800 3 H d -2 134 -0.830800 4 H d -2 + 15 0.711573 1 C px 114 0.705126 3 H d 1 + 137 0.705126 4 H d 1 46 0.643856 1 C f 3 + + Vector 47 Occ=0.000000D+00 E= 9.380686D-01 Symmetry=a1 + MO Center= 1.4D-15, 1.1D-12, -7.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 18.429667 1 C s 95 -9.723148 3 H s + 118 -9.723148 4 H s 51 6.594121 2 O s + 94 -4.431579 3 H s 117 -4.431579 4 H s + 14 -3.850505 1 C pz 105 -3.448584 3 H pz + 128 -3.448584 4 H pz 60 -2.736978 2 O pz + + Vector 48 Occ=0.000000D+00 E= 9.819689D-01 Symmetry=b1 + MO Center= -1.1D-15, 6.0D-13, -6.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.082136 1 C px 77 -1.506181 2 O d 1 + 58 -1.466452 2 O px 31 1.239805 1 C d 1 + 114 -1.040836 3 H d 1 137 -1.040836 4 H d 1 + 103 -0.859194 3 H px 126 -0.859194 4 H px + 44 -0.686033 1 C f 1 111 0.539224 3 H d -2 + + Vector 49 Occ=0.000000D+00 E= 1.024343D+00 Symmetry=a1 + MO Center= 3.8D-16, 7.6D-14, -3.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.195347 1 C s 14 6.425615 1 C pz + 51 -5.491510 2 O s 50 -4.865853 2 O s + 5 3.283482 1 C s 60 1.473997 2 O pz + 95 -1.473791 3 H s 118 -1.473791 4 H s + 105 -1.459891 3 H pz 128 -1.459891 4 H pz + + Vector 50 Occ=0.000000D+00 E= 1.024256D+00 Symmetry=a2 + MO Center= 1.3D-14, -7.8D-13, -8.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -1.869172 3 H px 126 1.869172 4 H px + 28 1.739555 1 C d -2 114 1.059545 3 H d 1 + 137 -1.059545 4 H d 1 100 -0.569624 3 H px + 123 0.569624 4 H px 41 -0.479376 1 C f -2 + 23 0.466979 1 C d -2 74 0.378128 2 O d -2 + + Vector 51 Occ=0.000000D+00 E= 1.031789D+00 Symmetry=b2 + MO Center= -1.3D-14, -9.8D-12, -1.2D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 3.419247 2 O py 95 -3.395164 3 H s + 118 3.395164 4 H s 10 2.526405 1 C py + 13 -2.514968 1 C py 104 2.357253 3 H py + 127 2.357253 4 H py 94 -2.103570 3 H s + 117 2.103570 4 H s 24 -1.875238 1 C d -1 + + Vector 52 Occ=0.000000D+00 E= 1.009189D+00 Symmetry=a1 + MO Center= 4.9D-16, -2.8D-13, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.818320 1 C s 51 -6.030085 2 O s + 50 -4.992701 2 O s 60 4.031591 2 O pz + 14 3.746198 1 C pz 5 2.794081 1 C s + 25 1.559785 1 C d 0 63 1.467938 2 O pz + 30 -1.435771 1 C d 0 11 1.226631 1 C pz + + Vector 53 Occ=0.000000D+00 E= 1.069776D+00 Symmetry=a1 + MO Center= 2.9D-16, 5.7D-12, -9.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.005784 1 C s 94 -3.705181 3 H s + 117 -3.705181 4 H s 95 -3.349600 3 H s + 118 -3.349600 4 H s 50 -2.471953 2 O s + 27 -1.453601 1 C d 2 115 -1.310521 3 H d 2 + 138 -1.310521 4 H d 2 43 1.250556 1 C f 0 + + Vector 54 Occ=0.000000D+00 E= 1.055519D+00 Symmetry=b1 + MO Center= 6.4D-16, 5.5D-14, -1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.158849 2 O px 31 2.110578 1 C d 1 + 77 1.376058 2 O d 1 26 1.100528 1 C d 1 + 103 -1.066252 3 H px 126 -1.066252 4 H px + 44 1.020301 1 C f 1 61 0.773352 2 O px + 12 -0.704590 1 C px 55 -0.526279 2 O px + + Vector 55 Occ=0.000000D+00 E= 1.105934D+00 Symmetry=a2 + MO Center= 7.3D-16, 6.1D-14, -9.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 1.313242 3 H d -2 134 1.313242 4 H d -2 + 41 -0.814795 1 C f -2 100 -0.805653 3 H px + 123 0.805653 4 H px 103 -0.591497 3 H px + 126 0.591497 4 H px 74 0.531045 2 O d -2 + 114 -0.246426 3 H d 1 137 0.246426 4 H d 1 + + Vector 56 Occ=0.000000D+00 E= 1.117080D+00 Symmetry=b2 + MO Center= -6.8D-16, -1.6D-13, -4.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 8.902674 3 H s 118 -8.902674 4 H s + 13 -7.280285 1 C py 29 4.674265 1 C d -1 + 94 1.995066 3 H s 117 -1.995066 4 H s + 104 -1.434736 3 H py 127 -1.434736 4 H py + 75 -1.278202 2 O d -1 105 -1.274726 3 H pz + + Vector 57 Occ=0.000000D+00 E= 1.260013D+00 Symmetry=b1 + MO Center= -5.5D-16, 2.0D-13, -6.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.341399 1 C px 58 -1.581797 2 O px + 9 1.372727 1 C px 77 -1.035731 2 O d 1 + 26 -0.737081 1 C d 1 46 -0.703031 1 C f 3 + 111 0.671871 3 H d -2 134 -0.671871 4 H d -2 + 103 -0.666601 3 H px 126 -0.666601 4 H px + + Vector 58 Occ=0.000000D+00 E= 1.269978D+00 Symmetry=a1 + MO Center= 1.6D-16, -1.9D-13, -2.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 5.254795 1 C d 0 60 -4.492488 2 O pz + 95 4.034095 3 H s 118 4.034095 4 H s + 11 -3.472939 1 C pz 105 3.211951 3 H pz + 128 3.211951 4 H pz 94 -2.840422 3 H s + 117 -2.840422 4 H s 32 2.756556 1 C d 2 + + Vector 59 Occ=0.000000D+00 E= 1.305829D+00 Symmetry=b2 + MO Center= -2.9D-16, 8.6D-13, -1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 11.269430 1 C py 95 -8.383177 3 H s + 118 8.383177 4 H s 59 -7.214054 2 O py + 75 3.173423 2 O d -1 24 2.664671 1 C d -1 + 105 -2.204500 3 H pz 128 2.204500 4 H pz + 42 1.825032 1 C f -1 29 1.448652 1 C d -1 + + Vector 60 Occ=0.000000D+00 E= 1.381664D+00 Symmetry=a1 + MO Center= -2.3D-17, 2.4D-13, -7.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.021865 1 C s 50 -4.135199 2 O s + 51 -3.347095 2 O s 5 2.375071 1 C s + 30 1.281336 1 C d 0 43 1.242758 1 C f 0 + 105 1.237438 3 H pz 128 1.237438 4 H pz + 60 1.129929 2 O pz 113 1.004428 3 H d 0 + + Vector 61 Occ=0.000000D+00 E= 1.394326D+00 Symmetry=b1 + MO Center= 5.5D-17, -1.1D-14, -5.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.921597 1 C px 58 -3.616014 2 O px + 77 -1.851705 2 O d 1 26 -1.743622 1 C d 1 + 9 1.364073 1 C px 46 1.267836 1 C f 3 + 61 -0.956893 2 O px 100 -0.931674 3 H px + 123 -0.931674 4 H px 103 -0.887095 3 H px + + Vector 62 Occ=0.000000D+00 E= 1.455430D+00 Symmetry=a1 + MO Center= 1.5D-16, -2.9D-13, -2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.773525 2 O s 14 -5.825171 1 C pz + 51 5.393441 2 O s 95 -4.330542 3 H s + 118 -4.330542 4 H s 60 -2.413318 2 O pz + 43 -1.939354 1 C f 0 4 -1.830846 1 C s + 11 -1.794576 1 C pz 63 -1.405219 2 O pz + + Vector 63 Occ=0.000000D+00 E= 1.482322D+00 Symmetry=b2 + MO Center= -1.7D-16, -1.1D-13, -4.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 12.336923 1 C py 95 -11.800822 3 H s + 118 11.800822 4 H s 59 -5.659944 2 O py + 104 3.119628 3 H py 127 3.119628 4 H py + 75 2.414677 2 O d -1 105 -1.780387 3 H pz + 128 1.780387 4 H pz 42 1.446171 1 C f -1 + + Vector 64 Occ=0.000000D+00 E= 1.518926D+00 Symmetry=a2 + MO Center= -4.3D-16, -2.3D-14, -5.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.279323 1 C f -2 28 1.651036 1 C d -2 + 74 -1.570717 2 O d -2 103 -1.543273 3 H px + 126 1.543273 4 H px 114 1.081968 3 H d 1 + 137 -1.081968 4 H d 1 23 0.807716 1 C d -2 + 100 0.421694 3 H px 123 -0.421694 4 H px + + Vector 65 Occ=0.000000D+00 E= 1.584602D+00 Symmetry=b2 + MO Center= 6.8D-16, 4.9D-12, -6.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 24.875981 1 C py 95 -24.439731 3 H s + 118 24.439731 4 H s 94 -5.982591 3 H s + 117 5.982591 4 H s 104 4.142322 3 H py + 127 4.142322 4 H py 105 -3.495305 3 H pz + 128 3.495305 4 H pz 29 -3.158805 1 C d -1 + + Vector 66 Occ=0.000000D+00 E= 1.598956D+00 Symmetry=a1 + MO Center= 5.3D-17, -2.0D-12, -4.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 18.946900 1 C s 14 -11.009027 1 C pz + 95 -10.091776 3 H s 118 -10.091776 4 H s + 51 4.355752 2 O s 94 -4.052370 3 H s + 117 -4.052370 4 H s 60 3.952991 2 O pz + 30 -3.847480 1 C d 0 32 -2.478703 1 C d 2 + + Vector 67 Occ=0.000000D+00 E= 1.633507D+00 Symmetry=b1 + MO Center= 1.5D-17, 1.3D-14, -6.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.124385 1 C px 44 -1.905518 1 C f 1 + 26 1.333538 1 C d 1 31 1.283031 1 C d 1 + 111 1.212459 3 H d -2 134 -1.212459 4 H d -2 + 103 -1.204764 3 H px 126 -1.204764 4 H px + 100 -0.708798 3 H px 114 -0.709467 3 H d 1 + + Vector 68 Occ=0.000000D+00 E= 1.709646D+00 Symmetry=a1 + MO Center= -4.3D-17, -1.2D-12, -4.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 35.034443 1 C s 50 -9.611202 2 O s + 95 -9.316662 3 H s 118 -9.316662 4 H s + 94 -9.067542 3 H s 117 -9.067542 4 H s + 5 5.877200 1 C s 51 -4.714468 2 O s + 27 -4.576535 1 C d 2 60 2.827183 2 O pz + + Vector 69 Occ=0.000000D+00 E= 1.743106D+00 Symmetry=b2 + MO Center= 2.6D-16, -2.9D-13, -5.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -6.240453 3 H s 118 6.240453 4 H s + 13 5.908213 1 C py 24 -3.277201 1 C d -1 + 94 -3.103337 3 H s 117 3.103337 4 H s + 29 -2.669632 1 C d -1 104 1.296661 3 H py + 127 1.296661 4 H py 102 0.996686 3 H pz + + Vector 70 Occ=0.000000D+00 E= 1.826787D+00 Symmetry=b1 + MO Center= 3.3D-17, 7.1D-13, -3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.913164 2 O px 26 2.804874 1 C d 1 + 100 -1.966231 3 H px 123 -1.966231 4 H px + 77 1.657031 2 O d 1 44 1.415554 1 C f 1 + 46 1.335318 1 C f 3 103 -1.013951 3 H px + 126 -1.013951 4 H px 114 0.963971 3 H d 1 + + Vector 71 Occ=0.000000D+00 E= 1.970047D+00 Symmetry=b2 + MO Center= 3.4D-17, 2.3D-12, -7.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.546679 3 H s 117 -7.546679 4 H s + 95 6.984488 3 H s 118 -6.984488 4 H s + 10 -6.279480 1 C py 24 5.757659 1 C d -1 + 101 -5.025176 3 H py 124 -5.025176 4 H py + 104 -2.737182 3 H py 127 -2.737182 4 H py + + Vector 72 Occ=0.000000D+00 E= 2.023125D+00 Symmetry=a2 + MO Center= 1.3D-17, -7.8D-13, -9.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 3.632153 1 C d -2 100 -3.442275 3 H px + 123 3.442275 4 H px 41 -2.319851 1 C f -2 + 111 1.394415 3 H d -2 134 1.394415 4 H d -2 + 103 -1.378627 3 H px 126 1.378627 4 H px + 28 0.712477 1 C d -2 114 0.571951 3 H d 1 + + Vector 73 Occ=0.000000D+00 E= 2.043959D+00 Symmetry=a1 + MO Center= -4.3D-17, 7.4D-13, -7.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.441749 2 O s 50 4.976054 2 O s + 25 -3.496123 1 C d 0 30 -3.455505 1 C d 0 + 5 -3.002523 1 C s 4 -2.735233 1 C s + 94 -2.239812 3 H s 117 -2.239812 4 H s + 105 -2.209748 3 H pz 128 -2.209748 4 H pz + + Vector 74 Occ=0.000000D+00 E= 2.103307D+00 Symmetry=a1 + MO Center= -2.2D-17, -3.2D-12, -6.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 13.482568 1 C s 95 -8.017670 3 H s + 118 -8.017670 4 H s 50 6.211162 2 O s + 94 -5.821570 3 H s 117 -5.821570 4 H s + 11 -4.338154 1 C pz 51 4.342074 2 O s + 14 -4.279266 1 C pz 60 -3.311112 2 O pz + + Vector 75 Occ=0.000000D+00 E= 2.184100D+00 Symmetry=b2 + MO Center= 2.4D-16, -1.3D-13, -5.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 14.998248 1 C py 95 -13.305792 3 H s + 118 13.305792 4 H s 59 -6.854889 2 O py + 42 5.803320 1 C f -1 102 4.139038 3 H pz + 125 -4.139038 4 H pz 104 3.003781 3 H py + 127 3.003781 4 H py 75 2.348157 2 O d -1 + + Vector 76 Occ=0.000000D+00 E= 2.252517D+00 Symmetry=b1 + MO Center= 3.5D-18, -1.7D-14, 5.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.074512 2 O f 3 46 -0.881243 1 C f 3 + 77 -0.500488 2 O d 1 9 0.483313 1 C px + 100 0.416621 3 H px 123 0.416621 4 H px + 72 0.391240 2 O d 1 90 0.252754 2 O f 1 + 111 0.236858 3 H d -2 134 -0.236858 4 H d -2 + + Vector 77 Occ=0.000000D+00 E= 2.294473D+00 Symmetry=b2 + MO Center= -2.5D-15, 3.6D-13, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.612656 1 C f -1 59 -3.450223 2 O py + 13 3.133958 1 C py 102 2.643364 3 H pz + 125 -2.643364 4 H pz 95 -2.003786 3 H s + 118 2.003786 4 H s 40 1.609367 1 C f -3 + 101 1.299169 3 H py 124 1.299169 4 H py + + Vector 78 Occ=0.000000D+00 E= 2.329848D+00 Symmetry=a1 + MO Center= 8.6D-17, -4.1D-13, 3.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.320879 1 C s 94 -2.477370 3 H s + 117 -2.477370 4 H s 60 -2.214363 2 O pz + 11 -1.794333 1 C pz 27 -1.357482 1 C d 2 + 95 -1.335392 3 H s 118 -1.335392 4 H s + 102 -1.268321 3 H pz 125 -1.268321 4 H pz + + Vector 79 Occ=0.000000D+00 E= 2.319163D+00 Symmetry=a2 + MO Center= 2.5D-15, 2.1D-15, 6.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.258572 2 O d -2 28 0.999980 1 C d -2 + 74 -0.972554 2 O d -2 103 -0.730423 3 H px + 126 0.730423 4 H px 87 0.409655 2 O f -2 + 41 -0.279428 1 C f -2 34 0.117840 1 C f -2 + 114 -0.108386 3 H d 1 137 0.108386 4 H d 1 + + Vector 80 Occ=0.000000D+00 E= 2.462638D+00 Symmetry=b1 + MO Center= 1.1D-18, 5.5D-15, 7.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.190576 1 C px 44 1.064459 1 C f 1 + 90 1.022486 2 O f 1 12 1.007818 1 C px + 46 0.915606 1 C f 3 77 -0.873941 2 O d 1 + 100 -0.876501 3 H px 123 -0.876501 4 H px + 72 0.803316 2 O d 1 26 0.784367 1 C d 1 + + Vector 81 Occ=0.000000D+00 E= 2.467172D+00 Symmetry=a1 + MO Center= -4.4D-17, 7.6D-14, 9.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 5.997672 2 O s 14 -4.598722 1 C pz + 51 4.240718 2 O s 4 -3.208803 1 C s + 25 -2.021414 1 C d 0 95 -1.666057 3 H s + 118 -1.666057 4 H s 5 -1.619616 1 C s + 76 -1.489381 2 O d 0 30 -1.467596 1 C d 0 + + Vector 82 Occ=0.000000D+00 E= 2.538435D+00 Symmetry=b2 + MO Center= 1.6D-17, -2.5D-13, 5.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -4.444809 3 H s 118 4.444809 4 H s + 94 -4.265701 3 H s 117 4.265701 4 H s + 10 4.231349 1 C py 13 2.788439 1 C py + 29 -2.397219 1 C d -1 24 -2.251153 1 C d -1 + 42 -2.109846 1 C f -1 102 -1.733690 3 H pz + + Vector 83 Occ=0.000000D+00 E= 2.586551D+00 Symmetry=a1 + MO Center= 7.9D-18, -1.4D-14, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.528388 1 C s 95 -2.342559 3 H s + 118 -2.342559 4 H s 94 -2.043955 3 H s + 117 -2.043955 4 H s 50 -1.875571 2 O s + 25 1.807556 1 C d 0 43 1.234345 1 C f 0 + 91 -1.109417 2 O f 2 32 -1.090568 1 C d 2 + + Vector 84 Occ=0.000000D+00 E= 2.707786D+00 Symmetry=b1 + MO Center= 3.2D-19, -1.8D-14, 2.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.411424 2 O px 26 3.317495 1 C d 1 + 77 1.579850 2 O d 1 100 -1.292686 3 H px + 123 -1.292686 4 H px 90 -1.257133 2 O f 1 + 72 1.131366 2 O d 1 46 0.881571 1 C f 3 + 103 -0.734311 3 H px 126 -0.734311 4 H px + + Vector 85 Occ=0.000000D+00 E= 2.758493D+00 Symmetry=a2 + MO Center= -2.5D-17, -8.2D-15, 4.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.919502 1 C f -2 87 1.664080 2 O f -2 + 23 1.375839 1 C d -2 74 -1.379599 2 O d -2 + 28 0.797359 1 C d -2 114 0.603355 3 H d 1 + 137 -0.603355 4 H d 1 103 -0.596811 3 H px + 126 0.596811 4 H px 69 -0.501579 2 O d -2 + + Vector 86 Occ=0.000000D+00 E= 2.807655D+00 Symmetry=a1 + MO Center= 2.4D-17, 2.7D-13, -2.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -5.876012 2 O s 11 5.716730 1 C pz + 14 4.820217 1 C pz 60 4.815807 2 O pz + 51 -4.476291 2 O s 94 3.941706 3 H s + 117 3.941706 4 H s 95 1.806954 3 H s + 118 1.806954 4 H s 101 -1.788199 3 H py + + Vector 87 Occ=0.000000D+00 E= 2.907986D+00 Symmetry=b2 + MO Center= 7.1D-18, -4.3D-13, 2.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.573669 3 H s 117 -5.573669 4 H s + 24 5.498871 1 C d -1 59 -4.815237 2 O py + 95 3.801840 3 H s 118 -3.801840 4 H s + 29 2.903057 1 C d -1 75 2.246286 2 O d -1 + 101 -1.849768 3 H py 124 -1.849768 4 H py + + Vector 88 Occ=0.000000D+00 E= 2.895357D+00 Symmetry=a1 + MO Center= -1.0D-17, 1.5D-13, 3.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 7.765574 2 O s 11 -6.019874 1 C pz + 60 -5.770291 2 O pz 51 4.163224 2 O s + 94 -3.766713 3 H s 117 -3.766713 4 H s + 27 -3.062482 1 C d 2 25 -2.985518 1 C d 0 + 14 -2.503064 1 C pz 102 -2.170919 3 H pz + + Vector 89 Occ=0.000000D+00 E= 3.072678D+00 Symmetry=b2 + MO Center= 1.7D-15, 2.7D-13, -4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.908771 1 C py 59 -3.532354 2 O py + 95 -3.529170 3 H s 118 3.529170 4 H s + 24 3.142881 1 C d -1 10 2.540614 1 C py + 75 1.461820 2 O d -1 105 -1.272097 3 H pz + 128 1.272097 4 H pz 70 1.206969 2 O d -1 + + Vector 90 Occ=0.000000D+00 E= 3.088004D+00 Symmetry=b1 + MO Center= -6.6D-18, 1.2D-14, -2.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.668424 2 O px 9 -4.088321 1 C px + 12 -3.503420 1 C px 26 2.458665 1 C d 1 + 77 2.237222 2 O d 1 6 1.123551 1 C px + 44 1.014047 1 C f 1 72 0.985413 2 O d 1 + 90 -0.977943 2 O f 1 31 0.805447 1 C d 1 + + Vector 91 Occ=0.000000D+00 E= 3.158576D+00 Symmetry=a1 + MO Center= 1.1D-18, -1.8D-14, -7.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.502346 1 C s 60 3.404087 2 O pz + 50 -2.672768 2 O s 95 -2.685719 3 H s + 118 -2.685719 4 H s 11 2.346958 1 C pz + 43 -1.528174 1 C f 0 30 -1.490888 1 C d 0 + 5 1.423014 1 C s 2 1.374681 1 C s + + Vector 92 Occ=0.000000D+00 E= 3.208320D+00 Symmetry=a2 + MO Center= 4.4D-17, -3.0D-14, -7.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.246453 1 C d -2 18 -0.923301 1 C d -2 + 28 -0.381407 1 C d -2 41 -0.356990 1 C f -2 + 100 -0.283827 3 H px 123 0.283827 4 H px + 97 -0.276163 3 H px 120 0.276163 4 H px + 106 0.230202 3 H d -2 129 0.230202 4 H d -2 + + Vector 93 Occ=0.000000D+00 E= 3.431643D+00 Symmetry=b1 + MO Center= 1.5D-18, 3.2D-14, -6.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.735792 1 C f 3 12 0.659034 1 C px + 100 -0.562342 3 H px 123 -0.562342 4 H px + 9 0.556658 1 C px 21 0.476512 1 C d 1 + 37 -0.448217 1 C f 1 90 -0.430057 2 O f 1 + 111 0.402778 3 H d -2 134 -0.402778 4 H d -2 + + Vector 94 Occ=0.000000D+00 E= 3.463295D+00 Symmetry=a1 + MO Center= -7.1D-18, -4.4D-14, -4.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.652817 1 C s 11 -2.486207 1 C pz + 94 -2.206509 3 H s 117 -2.206509 4 H s + 14 -2.057915 1 C pz 95 -1.667362 3 H s + 118 -1.667362 4 H s 50 1.556150 2 O s + 60 -1.418136 2 O pz 51 1.179617 2 O s + + Vector 95 Occ=0.000000D+00 E= 3.551464D+00 Symmetry=b1 + MO Center= 1.1D-17, -1.3D-13, -7.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.693151 1 C d 1 37 0.709668 1 C f 1 + 58 0.706132 2 O px 39 0.691868 1 C f 3 + 100 -0.538304 3 H px 123 -0.538304 4 H px + 21 -0.531432 1 C d 1 44 -0.497258 1 C f 1 + 77 0.465409 2 O d 1 111 0.421867 3 H d -2 + + Vector 96 Occ=0.000000D+00 E= 3.585999D+00 Symmetry=b2 + MO Center= -1.9D-18, 4.3D-14, -6.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 6.880005 1 C py 95 -6.843588 3 H s + 118 6.843588 4 H s 94 -4.485909 3 H s + 117 4.485909 4 H s 10 3.495287 1 C py + 24 -3.196902 1 C d -1 29 -1.779161 1 C d -1 + 102 -1.362244 3 H pz 125 1.362244 4 H pz + + Vector 97 Occ=0.000000D+00 E= 3.640854D+00 Symmetry=a2 + MO Center= -9.2D-17, 1.1D-13, -6.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.365567 1 C d -2 34 -0.984257 1 C f -2 + 100 -0.929922 3 H px 123 0.929922 4 H px + 111 0.559513 3 H d -2 134 0.559513 4 H d -2 + 18 -0.472875 1 C d -2 109 0.389390 3 H d 1 + 132 -0.389390 4 H d 1 103 -0.269050 3 H px + + Vector 98 Occ=0.000000D+00 E= 3.680128D+00 Symmetry=a1 + MO Center= 7.8D-19, -9.3D-13, -7.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 17.570930 1 C s 95 -5.732699 3 H s + 118 -5.732699 4 H s 94 -4.409579 3 H s + 117 -4.409579 4 H s 14 -3.852484 1 C pz + 27 -3.173268 1 C d 2 50 -3.083801 2 O s + 60 2.645540 2 O pz 5 2.081563 1 C s + + Vector 99 Occ=0.000000D+00 E= 3.722316D+00 Symmetry=b2 + MO Center= -2.0D-16, 7.8D-13, -6.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 15.294224 1 C py 95 -15.365512 3 H s + 118 15.365512 4 H s 94 -7.330968 3 H s + 117 7.330968 4 H s 10 7.040110 1 C py + 59 -3.761316 2 O py 104 3.369230 3 H py + 127 3.369230 4 H py 101 2.773182 3 H py + + Vector 100 Occ=0.000000D+00 E= 3.914921D+00 Symmetry=a1 + MO Center= -1.3D-17, -2.9D-13, -7.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.456389 1 C s 94 -2.799898 3 H s + 117 -2.799898 4 H s 27 -1.703987 1 C d 2 + 50 -1.575439 2 O s 3 -1.042113 1 C s + 43 0.921981 1 C f 0 45 0.893168 1 C f 2 + 2 -0.771374 1 C s 95 -0.762314 3 H s + + Vector 101 Occ=0.000000D+00 E= 3.966365D+00 Symmetry=b2 + MO Center= -2.5D-16, 1.1D-12, -5.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 6.787375 1 C py 10 -4.440783 1 C py + 59 -4.090905 2 O py 95 -4.055360 3 H s + 118 4.055360 4 H s 94 3.246287 3 H s + 117 -3.246287 4 H s 24 2.783289 1 C d -1 + 101 -2.386890 3 H py 124 -2.386890 4 H py + + Vector 102 Occ=0.000000D+00 E= 4.041377D+00 Symmetry=b1 + MO Center= 1.3D-18, -8.3D-15, 2.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.588856 1 C px 21 -0.932459 1 C d 1 + 44 0.873098 1 C f 1 55 0.818401 2 O px + 90 0.796805 2 O f 1 37 -0.734148 1 C f 1 + 72 -0.733485 2 O d 1 52 -0.693957 2 O px + 58 -0.643409 2 O px 100 -0.470379 3 H px + + Vector 103 Occ=0.000000D+00 E= 4.132816D+00 Symmetry=b2 + MO Center= 1.5D-16, -8.6D-14, -7.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.748664 1 C py 94 -6.353868 3 H s + 117 6.353868 4 H s 95 -6.222836 3 H s + 118 6.222836 4 H s 13 5.284477 1 C py + 24 -3.508412 1 C d -1 101 2.666816 3 H py + 124 2.666816 4 H py 104 1.828609 3 H py + + Vector 104 Occ=0.000000D+00 E= 4.165628D+00 Symmetry=a1 + MO Center= -9.4D-18, -4.4D-13, -5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.587281 1 C s 11 -3.986593 1 C pz + 94 -3.255885 3 H s 117 -3.255885 4 H s + 95 -1.915117 3 H s 118 -1.915117 4 H s + 60 -1.724059 2 O pz 30 1.536016 1 C d 0 + 14 -1.422490 1 C pz 101 1.413007 3 H py + + Vector 105 Occ=0.000000D+00 E= 4.175444D+00 Symmetry=a2 + MO Center= 1.0D-17, -5.2D-14, -7.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.960241 3 H px 123 -0.960241 4 H px + 23 -0.802766 1 C d -2 34 0.717052 1 C f -2 + 109 0.574525 3 H d 1 132 -0.574525 4 H d 1 + 103 0.559232 3 H px 126 -0.559232 4 H px + 87 0.517730 2 O f -2 28 -0.481808 1 C d -2 + + Vector 106 Occ=0.000000D+00 E= 4.230338D+00 Symmetry=b2 + MO Center= -7.4D-17, 2.2D-12, -5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.319971 1 C py 94 -4.698567 3 H s + 117 4.698567 4 H s 101 2.736081 3 H py + 124 2.736081 4 H py 24 -2.573529 1 C d -1 + 102 -1.537231 3 H pz 125 1.537231 4 H pz + 95 -1.525874 3 H s 118 1.525874 4 H s + + Vector 107 Occ=0.000000D+00 E= 4.248210D+00 Symmetry=a1 + MO Center= -5.0D-18, -2.3D-12, -1.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.488165 1 C pz 50 -3.960621 2 O s + 25 3.217113 1 C d 0 51 -3.026000 2 O s + 60 -2.773518 2 O pz 30 2.698582 1 C d 0 + 95 2.542244 3 H s 118 2.542244 4 H s + 4 2.198598 1 C s 76 1.829601 2 O d 0 + + Vector 108 Occ=0.000000D+00 E= 4.376787D+00 Symmetry=b1 + MO Center= 4.9D-21, 1.0D-13, -8.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.785880 1 C px 31 0.762090 1 C d 1 + 26 0.727894 1 C d 1 37 0.665415 1 C f 1 + 58 0.612684 2 O px 100 -0.590542 3 H px + 109 0.590057 3 H d 1 123 -0.590542 4 H px + 132 0.590057 4 H d 1 103 -0.543368 3 H px + + Vector 109 Occ=0.000000D+00 E= 4.591786D+00 Symmetry=a1 + MO Center= -1.5D-18, -2.0D-14, -6.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.606195 1 C pz 50 -2.796763 2 O s + 11 1.850116 1 C pz 51 -1.833971 2 O s + 95 1.399882 3 H s 118 1.399882 4 H s + 57 1.242492 2 O pz 30 1.006299 1 C d 0 + 76 0.948799 2 O d 0 36 0.872250 1 C f 0 + + Vector 110 Occ=0.000000D+00 E= 4.667582D+00 Symmetry=b1 + MO Center= -2.4D-20, 2.3D-12, -1.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.035000 3 H px 123 2.035000 4 H px + 9 -1.845810 1 C px 12 -1.724852 1 C px + 26 -1.152040 1 C d 1 46 -1.055508 1 C f 3 + 97 -0.911357 3 H px 120 -0.911357 4 H px + 103 0.591689 3 H px 126 0.591689 4 H px + + Vector 111 Occ=0.000000D+00 E= 4.706965D+00 Symmetry=a2 + MO Center= -6.0D-17, -2.4D-12, -1.1D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.509261 3 H px 123 -2.509261 4 H px + 23 -2.259136 1 C d -2 41 1.187033 1 C f -2 + 97 -0.876107 3 H px 120 0.876107 4 H px + 111 -0.650902 3 H d -2 134 -0.650902 4 H d -2 + 106 -0.503129 3 H d -2 129 -0.503129 4 H d -2 + + Vector 112 Occ=0.000000D+00 E= 4.782942D+00 Symmetry=a1 + MO Center= -3.5D-18, 5.1D-13, -8.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 4.649826 2 O s 4 -4.044003 1 C s + 25 -3.953165 1 C d 0 11 -2.411658 1 C pz + 51 2.311977 2 O s 102 -2.208485 3 H pz + 125 -2.208485 4 H pz 27 -1.752173 1 C d 2 + 5 -1.689885 1 C s 60 -1.633655 2 O pz + + Vector 113 Occ=0.000000D+00 E= 5.040692D+00 Symmetry=b1 + MO Center= -2.1D-21, 1.6D-14, -4.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.479604 1 C px 55 -1.223947 2 O px + 58 -1.114593 2 O px 72 -0.957397 2 O d 1 + 26 -0.932202 1 C d 1 37 -0.886463 1 C f 1 + 39 0.803265 1 C f 3 77 -0.767723 2 O d 1 + 90 0.703513 2 O f 1 106 0.671675 3 H d -2 + + Vector 114 Occ=0.000000D+00 E= 5.049556D+00 Symmetry=b2 + MO Center= 7.2D-18, -1.2D-13, -1.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.836564 1 C py 95 -2.786689 3 H s + 118 2.786689 4 H s 13 2.753686 1 C py + 42 2.133891 1 C f -1 59 -2.076341 2 O py + 94 -1.905797 3 H s 117 1.905797 4 H s + 56 -1.606398 2 O py 101 1.592431 3 H py + + Vector 115 Occ=0.000000D+00 E= 5.114185D+00 Symmetry=b2 + MO Center= -1.6D-18, 2.7D-13, -9.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.807440 3 H pz 125 -3.807440 4 H pz + 10 -3.246978 1 C py 42 3.202068 1 C f -1 + 24 -1.844710 1 C d -1 59 -1.425777 2 O py + 101 1.175793 3 H py 124 1.175793 4 H py + 13 1.167840 1 C py 40 0.871272 1 C f -3 + + Vector 116 Occ=0.000000D+00 E= 5.148608D+00 Symmetry=b1 + MO Center= 3.2D-20, 8.6D-14, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.011462 1 C d 1 58 1.500402 2 O px + 55 1.444281 2 O px 72 1.079277 2 O d 1 + 77 0.902822 2 O d 1 90 -0.805053 2 O f 1 + 37 0.792703 1 C f 1 100 -0.787697 3 H px + 123 -0.787697 4 H px 52 -0.721748 2 O px + + Vector 117 Occ=0.000000D+00 E= 5.276887D+00 Symmetry=a2 + MO Center= 1.2D-17, -8.5D-14, -8.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.114346 1 C f -2 106 -0.822583 3 H d -2 + 129 -0.822583 4 H d -2 18 -0.747996 1 C d -2 + 97 0.525077 3 H px 120 -0.525077 4 H px + 103 -0.409699 3 H px 126 0.409699 4 H px + 87 0.356010 2 O f -2 28 0.352639 1 C d -2 + + Vector 118 Occ=0.000000D+00 E= 5.303254D+00 Symmetry=a1 + MO Center= 2.0D-18, -5.8D-13, -9.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.238099 1 C d 0 102 1.894957 3 H pz + 125 1.894957 4 H pz 27 1.710580 1 C d 2 + 11 -1.264738 1 C pz 14 -1.242752 1 C pz + 101 0.805993 3 H py 124 -0.805993 4 H py + 50 -0.740005 2 O s 110 0.697324 3 H d 2 + + Vector 119 Occ=0.000000D+00 E= 5.346968D+00 Symmetry=b2 + MO Center= -2.0D-17, -1.8D-14, -9.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 2.601912 3 H s 118 -2.601912 4 H s + 101 -2.341438 3 H py 124 -2.341438 4 H py + 94 1.627791 3 H s 117 -1.627791 4 H s + 13 -1.492659 1 C py 42 -1.411096 1 C f -1 + 10 -1.138254 1 C py 59 1.062173 2 O py + + Vector 120 Occ=0.000000D+00 E= 5.400958D+00 Symmetry=a1 + MO Center= 6.9D-19, 7.0D-14, -5.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.953182 1 C s 95 -2.020731 3 H s + 118 -2.020731 4 H s 11 -1.916662 1 C pz + 50 1.815656 2 O s 57 -1.354203 2 O pz + 14 -1.227976 1 C pz 3 -0.998324 1 C s + 94 -0.891402 3 H s 117 -0.891402 4 H s + + Vector 121 Occ=0.000000D+00 E= 5.901072D+00 Symmetry=a1 + MO Center= -4.2D-19, -9.4D-14, -6.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.474211 2 O s 11 -5.154209 1 C pz + 51 2.953970 2 O s 60 -2.768075 2 O pz + 94 -2.759434 3 H s 117 -2.759434 4 H s + 95 -2.708447 3 H s 118 -2.708447 4 H s + 14 -2.538973 1 C pz 101 2.244690 3 H py + + Vector 122 Occ=0.000000D+00 E= 6.120581D+00 Symmetry=b2 + MO Center= 4.1D-18, 6.4D-13, -2.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.240761 3 H s 117 -6.240761 4 H s + 10 -5.097740 1 C py 24 4.206859 1 C d -1 + 59 -3.606611 2 O py 102 2.795447 3 H pz + 125 -2.795447 4 H pz 95 2.383120 3 H s + 118 -2.383120 4 H s 101 -2.101461 3 H py + + Vector 123 Occ=0.000000D+00 E= 6.221184D+00 Symmetry=a1 + MO Center= -3.2D-17, -1.6D-13, 1.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 9.191835 2 O s 11 -8.083737 1 C pz + 94 -5.120152 3 H s 117 -5.120152 4 H s + 60 -5.007903 2 O pz 51 4.662060 2 O s + 14 -4.202235 1 C pz 57 -2.759273 2 O pz + 95 -2.415754 3 H s 118 -2.415754 4 H s + + Vector 124 Occ=0.000000D+00 E= 6.584838D+00 Symmetry=b2 + MO Center= 1.2D-17, -2.1D-13, 3.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.454557 1 C py 94 -6.672461 3 H s + 117 6.672461 4 H s 95 -5.626581 3 H s + 118 5.626581 4 H s 13 5.153236 1 C py + 101 3.105769 3 H py 124 3.105769 4 H py + 24 -2.293788 1 C d -1 102 -1.444479 3 H pz + + Vector 125 Occ=0.000000D+00 E= 6.550002D+00 Symmetry=b1 + MO Center= 3.9D-20, -6.6D-16, 6.7D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.215838 2 O f 3 92 -0.665552 2 O f 3 + 46 0.410776 1 C f 3 100 -0.342849 3 H px + 123 -0.342849 4 H px 26 0.245387 1 C d 1 + 12 0.235275 1 C px 9 0.189012 1 C px + 44 0.108711 1 C f 1 58 0.107873 2 O px + + Vector 126 Occ=0.000000D+00 E= 6.507758D+00 Symmetry=b2 + MO Center= -5.5D-19, -2.9D-13, -2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.751789 1 C py 95 -8.287238 3 H s + 118 8.287238 4 H s 94 -8.184126 3 H s + 117 8.184126 4 H s 13 7.624695 1 C py + 101 3.329967 3 H py 124 3.329967 4 H py + 24 -2.933341 1 C d -1 104 1.949516 3 H py + + Vector 127 Occ=0.000000D+00 E= 6.871702D+00 Symmetry=a2 + MO Center= 1.7D-17, -1.0D-16, 6.6D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.274271 2 O f -2 87 -0.934726 2 O f -2 + 41 -0.841085 1 C f -2 74 0.722454 2 O d -2 + 23 -0.472684 1 C d -2 28 -0.377317 1 C d -2 + 34 0.325474 1 C f -2 103 0.224181 3 H px + 126 -0.224181 4 H px 100 -0.217719 3 H px + + Vector 128 Occ=0.000000D+00 E= 6.905973D+00 Symmetry=a1 + MO Center= -7.4D-19, 7.8D-15, 5.4D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.745427 2 O s 11 -1.232316 1 C pz + 84 1.231793 2 O f 2 51 1.009503 2 O s + 4 -1.000195 1 C s 27 -0.882634 1 C d 2 + 91 -0.847290 2 O f 2 60 -0.741451 2 O pz + 78 0.567805 2 O d 2 30 -0.522338 1 C d 0 + + Vector 129 Occ=0.000000D+00 E= 7.064901D+00 Symmetry=b1 + MO Center= 4.3D-18, -2.4D-15, 5.5D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.305805 2 O f 1 58 1.103061 2 O px + 77 0.713446 2 O d 1 90 -0.701674 2 O f 1 + 26 0.611070 1 C d 1 37 -0.538935 1 C f 1 + 12 -0.495298 1 C px 21 -0.426720 1 C d 1 + 55 -0.378110 2 O px 44 0.310236 1 C f 1 + + Vector 130 Occ=0.000000D+00 E= 7.157003D+00 Symmetry=a2 + MO Center= -4.6D-17, 3.6D-15, 6.3D-01, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.221790 2 O d -2 69 -0.972313 2 O d -2 + 41 0.422295 1 C f -2 28 -0.358388 1 C d -2 + 103 0.298954 3 H px 126 -0.298954 4 H px + 87 0.268055 2 O f -2 100 0.209106 3 H px + 123 -0.209106 4 H px 74 0.195491 2 O d -2 + + Vector 131 Occ=0.000000D+00 E= 7.170190D+00 Symmetry=a1 + MO Center= -5.4D-18, -7.6D-15, 6.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.169674 2 O s 11 -2.050229 1 C pz + 51 1.667832 2 O s 60 -1.630164 2 O pz + 94 -1.197104 3 H s 117 -1.197104 4 H s + 57 -1.058574 2 O pz 68 -1.041013 2 O d 2 + 25 -1.012304 1 C d 0 5 -0.991981 1 C s + + Vector 132 Occ=0.000000D+00 E= 7.375436D+00 Symmetry=a1 + MO Center= 3.7D-18, 6.9D-15, 5.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.693185 1 C s 14 -3.064256 1 C pz + 50 3.055083 2 O s 11 -2.739910 1 C pz + 95 -2.344297 3 H s 118 -2.344297 4 H s + 94 -2.080289 3 H s 117 -2.080289 4 H s + 51 1.878234 2 O s 57 -1.570837 2 O pz + + Vector 133 Occ=0.000000D+00 E= 7.487858D+00 Symmetry=b1 + MO Center= 3.3D-17, 4.8D-16, 6.6D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.997467 2 O px 72 1.701266 2 O d 1 + 26 1.633085 1 C d 1 9 -1.368200 1 C px + 67 -1.277828 2 O d 1 55 0.650956 2 O px + 12 -0.594016 1 C px 77 0.594173 2 O d 1 + 90 -0.559515 2 O f 1 44 0.500716 1 C f 1 + + Vector 134 Occ=0.000000D+00 E= 7.647649D+00 Symmetry=b2 + MO Center= 6.2D-18, -1.4D-15, 4.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 -1.820974 2 O d -1 59 1.795358 2 O py + 35 -1.740143 1 C f -1 10 -1.620885 1 C py + 56 1.559218 2 O py 13 -1.401216 1 C py + 42 -1.227301 1 C f -1 81 1.195433 2 O f -1 + 95 0.995614 3 H s 118 -0.995614 4 H s + + Vector 135 Occ=0.000000D+00 E= 7.684950D+00 Symmetry=a1 + MO Center= -4.6D-18, 1.3D-14, 6.2D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.917101 2 O s 60 -2.689089 2 O pz + 11 -2.425824 1 C pz 71 1.607779 2 O d 0 + 4 -1.360046 1 C s 66 -1.237348 2 O d 0 + 51 1.164965 2 O s 94 -1.031787 3 H s + 117 -1.031787 4 H s 14 -0.942017 1 C pz + + Vector 136 Occ=0.000000D+00 E= 7.729973D+00 Symmetry=b2 + MO Center= 2.0D-19, -1.2D-14, 4.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.326732 1 C py 95 -3.337419 3 H s + 118 3.337419 4 H s 59 -3.155104 2 O py + 24 2.290823 1 C d -1 10 1.952363 1 C py + 70 1.284124 2 O d -1 75 1.216002 2 O d -1 + 65 -1.200346 2 O d -1 105 -0.872237 3 H pz + + Vector 137 Occ=0.000000D+00 E= 1.489028D+01 Symmetry=a1 + MO Center= 2.2D-19, -1.6D-14, 3.9D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.488848 1 C s 48 -7.164376 2 O s + 47 -4.505411 2 O s 25 3.801703 1 C d 0 + 57 3.097635 2 O pz 49 2.502451 2 O s + 94 -2.431257 3 H s 117 -2.431257 4 H s + 3 -1.920517 1 C s 95 -1.872721 3 H s + + Vector 138 Occ=0.000000D+00 E= 1.646988D+01 Symmetry=a1 + MO Center= -2.6D-19, 4.1D-14, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.828654 1 C s 2 14.797538 1 C s + 1 8.038625 1 C s 94 -6.311820 3 H s + 117 -6.311820 4 H s 95 -6.165275 3 H s + 118 -6.165275 4 H s 60 5.386449 2 O pz + 50 -5.214926 2 O s 101 3.125637 3 H py + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 10 9 11 + overlap 1.000 1.000 0.992 0.979 0.775 0.988 0.986 0.672 1.000 0.935 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 8 12 13 14 15 16 17 18 19 20 + overlap 0.690 1.000 0.902 0.999 0.976 0.999 0.928 0.851 0.992 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.997 0.992 0.918 0.991 0.988 0.987 0.996 0.999 0.994 0.997 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 40 + overlap 0.998 0.954 0.965 0.992 0.986 0.994 0.985 0.991 0.950 0.988 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 47 48 49 50 + overlap 0.986 0.990 0.949 0.988 0.995 0.997 0.992 0.999 0.995 0.990 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 0.999 0.997 0.996 0.995 0.989 0.972 0.995 0.998 0.978 0.995 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.994 0.996 0.996 1.000 0.998 0.994 0.998 0.994 0.996 0.998 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.999 1.000 0.983 0.980 0.999 0.998 0.999 0.986 0.999 0.999 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 86 87 88 89 90 + overlap 0.988 0.998 0.996 0.997 0.999 0.993 0.995 0.993 0.995 0.998 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 95 96 97 98 99 100 + overlap 0.999 0.999 0.999 0.999 0.999 0.998 0.999 0.997 0.997 0.997 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.996 1.000 0.990 0.994 1.000 0.987 0.995 1.000 0.999 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 116 117 118 119 120 + overlap 1.000 1.000 0.999 0.991 0.994 0.999 1.000 1.000 0.998 1.000 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 121 122 123 124 125 126 127 128 129 130 + overlap 1.000 0.999 1.000 0.968 1.000 0.969 1.000 0.999 1.000 1.000 + + + alpha 131 132 133 134 135 136 137 138 + beta 131 132 133 134 135 136 137 138 + overlap 0.992 0.990 1.000 0.961 0.996 0.961 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 1.0323 (Exact = 0.0000) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13860232 + + moments of inertia (a.u.) + ------------------ + 52.862334133979 0.000000000000 0.000000000000 + 0.000000000000 46.574047797659 0.000000000000 + 0.000000000000 0.000000000000 6.288286336320 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 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 -0.474624 -1.059065 0.584441 0.000000 + + 2 2 0 0 -10.025553 -3.947408 -6.078145 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 -0.000000 0.000000 + 2 0 2 0 -7.673973 -7.560763 -6.352672 6.239463 + 2 0 1 1 0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -9.135594 -18.693598 -18.394635 27.952640 + + + Task times cpu: 17.1s wall: 17.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + formaldehyde n to pi-star excitation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvtz 14 46 5s4p3d2f + O aug-cc-pvtz 14 46 5s4p3d2f + H aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1 54 + a2 17 + b1 29 + b2 38 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 138 + number of shells: 46 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-08 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + 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. + + Initial Maximum Overlap Method + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 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 + + movecs_read: failing reading from ./form_ground.mos + Duplicating RHF/ROHF vectors for UHF + + Loading old vectors from job with title : + +formaldehyde n to pi-star excitation + + + Swapping beta orbitals 11 8 + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 a1 10 b2 + 11 b1 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 b1 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 b1 + + Time after variat. SCF: 24.0 + Time prior to 1st pass: 24.0 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.21 26210476 + Stack Space remaining (MW): 26.21 26213140 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -113.6114664265 -1.45D+02 1.34D-03 1.31D-01 25.0 + 1.49D-02 1.14D-01 + d= 0,ls=0.0,diis 2 -113.7347681274 -1.23D-01 5.45D-04 7.38D-02 26.0 + 2.08D-03 9.99D-02 + d= 0,ls=0.0,diis 3 -113.7799885918 -4.52D-02 4.91D-04 9.35D-03 27.0 + 2.46D-03 1.59D-02 + d= 0,ls=0.0,diis 4 -113.8052077177 -2.52D-02 3.07D-04 1.65D-03 28.0 + 2.48D-02 5.90D-03 + d= 0,ls=0.0,diis 5 -113.5987562546 2.06D-01 2.75D-04 5.48D-02 29.1 + 2.68D-03 5.11D-02 + d= 0,ls=0.0,diis 6 -113.6136163158 -1.49D-02 4.61D-04 3.12D-02 30.1 + 5.58D-03 2.96D-02 + d= 0,ls=0.0,diis 7 -113.6308598111 -1.72D-02 4.75D-04 1.04D-02 31.1 + 3.74D-03 9.93D-03 + d= 0,ls=0.0,diis 8 -113.6420764400 -1.12D-02 1.53D-04 5.37D-04 32.1 + 2.14D-03 2.14D-03 + d= 0,ls=0.0,diis 9 -113.6555968881 -1.35D-02 3.07D-05 1.69D-04 33.1 + 1.86D-03 5.05D-03 + d= 0,ls=0.0,diis 10 -113.6437678315 1.18D-02 1.23D-04 1.86D-04 34.2 + 1.26D-03 2.23D-03 + d= 0,ls=0.0,diis 11 -113.6386869079 5.08D-03 1.52D-04 1.57D-04 35.2 + 1.36D-03 5.89D-04 + d= 0,ls=0.0,diis 12 -113.6381766028 5.10D-04 5.98D-05 4.36D-05 36.2 + 1.31D-02 1.17D-04 + d= 0,ls=0.0,diis 13 -113.7698104539 -1.32D-01 1.75D-05 1.91D-02 37.2 + 1.31D-02 2.20D-02 + d= 0,ls=0.0,diis 14 -113.6379481305 1.32D-01 4.07D-05 3.79D-04 38.3 + 4.35D-04 4.03D-04 + d= 0,ls=0.0,diis 15 -113.6380493528 -1.01D-04 4.67D-05 1.10D-04 39.3 + 4.98D-04 1.28D-04 + d= 0,ls=0.0,diis 16 -113.6380573550 -8.00D-06 1.17D-05 1.86D-07 40.3 + 5.31D-05 2.16D-06 + d= 0,ls=0.0,diis 17 -113.6380534675 3.89D-06 8.50D-07 3.28D-08 41.3 + 3.17D-05 5.27D-08 + d= 0,ls=0.0,diis 18 -113.6380536859 -2.18D-07 6.55D-07 9.28D-09 42.4 + 1.80D-05 4.39D-08 + d= 0,ls=0.0,diis 19 -113.6380536233 6.26D-08 2.14D-07 5.77D-09 43.4 + 5.39D-06 9.74D-09 + d= 0,ls=0.0,diis 20 -113.6380536126 1.07D-08 7.21D-08 2.52D-10 44.4 + 7.40D-07 2.37D-10 + d= 0,ls=0.0,diis 21 -113.6380536128 -1.79D-10 1.30D-08 1.23D-11 45.4 + 3.65D-07 1.46D-11 + d= 0,ls=0.0,diis 22 -113.6380536128 1.00D-11 4.69D-09 2.49D-13 46.5 + 5.82D-08 1.89D-12 + d= 0,ls=0.0,diis 23 -113.6380536128 2.76D-12 3.21D-09 2.22D-13 47.5 + 4.67D-08 1.48D-13 + d= 0,ls=0.0,diis 24 -113.6380536128 -3.69D-13 9.42D-10 1.31D-14 48.5 + 1.49D-08 6.78D-14 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 25 -113.6380536128 -2.84D-14 1.09D-10 1.55D-16 49.5 + 2.64D-09 1.37D-15 + + + Total DFT energy = -113.638053612807 + One electron energy = -213.915234653264 + Coulomb energy = 82.903630938396 + Exchange-Corr. energy = -13.902259710603 + Nuclear repulsion energy = 31.275809812664 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 25.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 5.0 5.0 + a2 0.0 0.0 + b1 1.0 2.0 + b2 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-2.088857D+01 Symmetry=a1 + MO Center= -6.4D-31, 2.2D-18, 6.8D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.973798 2 O s 49 0.045203 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.149934D+01 Symmetry=a1 + MO Center= -1.7D-34, -1.9D-21, -5.3D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979279 1 C s 3 0.041485 1 C s + + Vector 3 Occ=1.000000D+00 E=-1.705148D+00 Symmetry=a1 + MO Center= 3.3D-32, 4.9D-18, 4.2D-01, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.525968 2 O s 50 0.261192 2 O s + 2 0.195740 1 C s 49 0.142404 2 O s + 4 0.113942 1 C s 57 -0.101206 2 O pz + 8 0.091303 1 C pz 54 -0.073377 2 O pz + 95 -0.061055 3 H s 118 -0.061055 4 H s + + Vector 4 Occ=1.000000D+00 E=-1.054689D+00 Symmetry=a1 + MO Center= 2.6D-16, 5.1D-16, -2.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.415700 1 C s 4 0.239947 1 C s + 48 -0.236465 2 O s 50 -0.225297 2 O s + 57 -0.210720 2 O pz 54 -0.173482 2 O pz + 93 0.092862 3 H s 94 0.092644 3 H s + 116 0.092862 4 H s 117 0.092644 4 H s + + Vector 5 Occ=1.000000D+00 E=-9.588763D-01 Symmetry=b2 + MO Center= 6.5D-17, -3.5D-17, 2.7D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.420073 2 O py 53 0.329214 2 O py + 59 0.245354 2 O py 10 0.200906 1 C py + 7 0.151808 1 C py 93 0.062476 3 H s + 116 -0.062476 4 H s 94 0.055330 3 H s + 117 -0.055330 4 H s 29 -0.043407 1 C d -1 + + Vector 6 Occ=1.000000D+00 E=-8.848991D-01 Symmetry=a1 + MO Center= -2.3D-15, -3.1D-15, -1.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.344565 2 O pz 54 0.277074 2 O pz + 11 -0.234559 1 C pz 8 -0.214011 1 C pz + 4 0.200233 1 C s 60 0.162627 2 O pz + 50 0.146474 2 O s 48 0.117060 2 O s + 94 0.105898 3 H s 117 0.105898 4 H s + + Vector 7 Occ=1.000000D+00 E=-8.240070D-01 Symmetry=b1 + MO Center= 1.6D-15, 8.2D-17, 5.1D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.459146 2 O px 52 0.356749 2 O px + 58 0.256959 2 O px 9 0.134504 1 C px + 6 0.106141 1 C px 26 -0.031677 1 C d 1 + 12 0.031415 1 C px 72 0.030198 2 O d 1 + + Vector 8 Occ=1.000000D+00 E=-7.077211D-01 Symmetry=b2 + MO Center= -2.5D-17, 1.4D-15, -4.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.292767 2 O py 10 0.283331 1 C py + 13 0.272759 1 C py 53 -0.229470 2 O py + 7 0.203569 1 C py 59 -0.184552 2 O py + 94 0.179631 3 H s 117 -0.179631 4 H s + 93 0.142197 3 H s 116 -0.142197 4 H s + + Vector 9 Occ=0.000000D+00 E= 1.448011D-02 Symmetry=a1 + MO Center= 2.4D-14, 5.4D-14, -1.7D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.015061 1 C s 4 1.679445 1 C s + 96 -1.335221 3 H s 119 -1.335221 4 H s + 95 -1.113346 3 H s 118 -1.113346 4 H s + 51 -0.734570 2 O s 14 -0.341257 1 C pz + 17 -0.237343 1 C pz 63 0.214723 2 O pz + + Vector 10 Occ=0.000000D+00 E= 3.106071D-02 Symmetry=b2 + MO Center= -2.5D-29, -6.5D-14, -1.7D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 4.376979 3 H s 119 -4.376979 4 H s + 16 -1.990529 1 C py 95 1.058639 3 H s + 118 -1.058639 4 H s 13 -0.962495 1 C py + 62 0.495055 2 O py 105 0.246963 3 H pz + 128 -0.246963 4 H pz 59 0.150844 2 O py + + Vector 11 Occ=0.000000D+00 E=-2.771565D-02 Symmetry=b1 + MO Center= -1.3D-14, -7.1D-15, -6.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.355328 1 C px 9 0.343888 1 C px + 15 0.276370 1 C px 6 0.240189 1 C px + 55 -0.199773 2 O px 58 -0.185610 2 O px + 61 -0.174024 2 O px 52 -0.154417 2 O px + 103 0.089844 3 H px 126 0.089844 4 H px + + Vector 12 Occ=0.000000D+00 E= 4.727904D-02 Symmetry=a1 + MO Center= 7.1D-16, 8.4D-15, 1.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.398563 2 O s 5 -1.749339 1 C s + 17 -1.554009 1 C pz 14 -1.215511 1 C pz + 95 -0.975514 3 H s 118 -0.975514 4 H s + 50 0.831530 2 O s 63 -0.576262 2 O pz + 30 -0.500067 1 C d 0 60 -0.342645 2 O pz + + Vector 13 Occ=0.000000D+00 E= 9.433276D-02 Symmetry=b1 + MO Center= -2.7D-15, -6.2D-15, -6.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.450526 1 C px 61 -0.259569 2 O px + 103 -0.248829 3 H px 126 -0.248829 4 H px + 9 -0.185432 1 C px 58 0.178153 2 O px + 12 -0.169290 1 C px 6 -0.131072 1 C px + 26 0.063193 1 C d 1 31 0.039863 1 C d 1 + + Vector 14 Occ=0.000000D+00 E= 1.045800D-01 Symmetry=a1 + MO Center= -9.6D-15, 3.4D-15, -1.6D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.336613 1 C s 4 6.826336 1 C s + 95 -3.902330 3 H s 118 -3.902330 4 H s + 51 -2.769225 2 O s 96 -2.287703 3 H s + 119 -2.287703 4 H s 14 -1.080514 1 C pz + 104 1.067409 3 H py 127 -1.067409 4 H py + + Vector 15 Occ=0.000000D+00 E= 1.042904D-01 Symmetry=b2 + MO Center= -6.7D-16, 3.9D-13, -6.8D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 5.917246 3 H s 119 -5.917246 4 H s + 95 5.208493 3 H s 118 -5.208493 4 H s + 16 -4.408763 1 C py 13 -3.268051 1 C py + 29 1.032003 1 C d -1 104 -0.884049 3 H py + 127 -0.884049 4 H py 105 0.459221 3 H pz + + Vector 16 Occ=0.000000D+00 E= 1.272288D-01 Symmetry=a1 + MO Center= -6.7D-16, 2.2D-14, 4.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.181369 1 C s 51 -3.710989 2 O s + 63 2.620264 2 O pz 14 1.835381 1 C pz + 104 -0.952719 3 H py 127 0.952719 4 H py + 96 -0.820949 3 H s 119 -0.820949 4 H s + 60 0.672932 2 O pz 95 0.660441 3 H s + + Vector 17 Occ=0.000000D+00 E= 1.497457D-01 Symmetry=b2 + MO Center= 1.6D-29, 1.4D-14, -5.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 3.825534 3 H s 119 -3.825534 4 H s + 16 -3.395525 1 C py 62 2.772498 2 O py + 29 -1.791948 1 C d -1 105 1.069041 3 H pz + 128 -1.069041 4 H pz 95 -0.790409 3 H s + 118 0.790409 4 H s 59 0.683397 2 O py + + Vector 18 Occ=0.000000D+00 E= 1.711667D-01 Symmetry=b1 + MO Center= 3.1D-16, -4.6D-17, 8.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.744865 2 O px 15 -1.440444 1 C px + 31 0.839877 1 C d 1 12 -0.435051 1 C px + 103 -0.384525 3 H px 126 -0.384525 4 H px + 77 0.335193 2 O d 1 58 0.279157 2 O px + 26 0.190869 1 C d 1 55 -0.097209 2 O px + + Vector 19 Occ=0.000000D+00 E= 1.727316D-01 Symmetry=a1 + MO Center= -7.3D-16, 1.2D-15, -4.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.632090 2 O s 95 -2.041009 3 H s + 118 -2.041009 4 H s 5 1.812535 1 C s + 4 -1.554769 1 C s 14 -1.118509 1 C pz + 63 -1.092948 2 O pz 30 -0.917874 1 C d 0 + 50 0.840361 2 O s 104 -0.662117 3 H py + + Vector 20 Occ=0.000000D+00 E= 2.094666D-01 Symmetry=a2 + MO Center= 1.4D-15, 1.0D-14, -1.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.227875 3 H px 126 -1.227875 4 H px + 23 -0.176086 1 C d -2 111 -0.144671 3 H d -2 + 134 -0.144671 4 H d -2 100 0.110896 3 H px + 123 -0.110896 4 H px 28 -0.100871 1 C d -2 + 41 0.100283 1 C f -2 114 -0.079315 3 H d 1 + + Vector 21 Occ=0.000000D+00 E= 1.953905D-01 Symmetry=a1 + MO Center= 1.4D-15, -2.6D-14, -1.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.434849 2 O s 14 -2.703636 1 C pz + 17 -2.458826 1 C pz 5 -2.105792 1 C s + 95 -1.226105 3 H s 118 -1.226105 4 H s + 30 -1.167056 1 C d 0 50 0.992478 2 O s + 63 0.870396 2 O pz 32 -0.375274 1 C d 2 + + Vector 22 Occ=0.000000D+00 E= 2.332792D-01 Symmetry=b2 + MO Center= -1.1D-17, 3.0D-13, -2.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.509812 1 C py 95 3.363406 3 H s + 118 -3.363406 4 H s 96 -3.300933 3 H s + 119 3.300933 4 H s 62 -3.266802 2 O py + 105 1.617847 3 H pz 128 -1.617847 4 H pz + 13 -1.571281 1 C py 104 -1.498105 3 H py + + Vector 23 Occ=0.000000D+00 E= 2.833815D-01 Symmetry=b1 + MO Center= 1.0D-14, 5.0D-13, -1.2D+00, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.294850 1 C px 103 -2.353863 3 H px + 126 -2.353863 4 H px 15 1.529487 1 C px + 61 -0.736280 2 O px 31 0.473166 1 C d 1 + 9 0.395922 1 C px 58 -0.348293 2 O px + 111 0.227752 3 H d -2 134 -0.227752 4 H d -2 + + Vector 24 Occ=0.000000D+00 E= 2.909286D-01 Symmetry=b2 + MO Center= 1.3D-26, 3.7D-14, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 7.046626 3 H s 118 -7.046626 4 H s + 13 -6.136233 1 C py 16 -5.137033 1 C py + 96 4.600478 3 H s 119 -4.600478 4 H s + 105 1.745602 3 H pz 128 -1.745602 4 H pz + 29 1.374417 1 C d -1 62 0.741501 2 O py + + Vector 25 Occ=0.000000D+00 E= 2.907278D-01 Symmetry=a1 + MO Center= -2.0D-15, -1.6D-12, -2.1D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.670203 2 O s 5 -4.704371 1 C s + 95 -4.603713 3 H s 118 -4.603713 4 H s + 63 -3.540568 2 O pz 105 -3.288062 3 H pz + 128 -3.288062 4 H pz 30 -2.841824 1 C d 0 + 32 -2.850893 1 C d 2 14 -1.481012 1 C pz + + Vector 26 Occ=0.000000D+00 E= 3.164047D-01 Symmetry=a1 + MO Center= -1.7D-15, 5.2D-13, -8.6D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 12.421827 1 C s 51 -8.613433 2 O s + 4 8.345596 1 C s 95 -4.314571 3 H s + 118 -4.314571 4 H s 63 1.830199 2 O pz + 50 -1.816814 2 O s 30 1.780269 1 C d 0 + 105 1.765558 3 H pz 128 1.765558 4 H pz + + Vector 27 Occ=0.000000D+00 E= 3.333868D-01 Symmetry=a1 + MO Center= 2.9D-18, 3.5D-15, -1.1D+00, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 18.901727 1 C s 95 -10.799079 3 H s + 118 -10.799079 4 H s 14 -4.504141 1 C pz + 5 4.429261 1 C s 104 3.649094 3 H py + 127 -3.649094 4 H py 51 3.165734 2 O s + 105 -2.529598 3 H pz 128 -2.529598 4 H pz + + Vector 28 Occ=0.000000D+00 E= 3.420429D-01 Symmetry=a2 + MO Center= -9.4D-15, -1.7D-12, -6.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -3.479667 3 H px 126 3.479667 4 H px + 28 3.381506 1 C d -2 23 0.286994 1 C d -2 + 111 0.254138 3 H d -2 134 0.254138 4 H d -2 + 100 -0.201598 3 H px 114 0.200606 3 H d 1 + 123 0.201598 4 H px 137 -0.200606 4 H d 1 + + Vector 29 Occ=0.000000D+00 E= 3.526836D-01 Symmetry=b2 + MO Center= 8.4D-15, 1.8D-12, -1.1D+00, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 24.647038 3 H s 118 -24.647038 4 H s + 13 -14.588744 1 C py 104 -7.809741 3 H py + 127 -7.809741 4 H py 29 3.357778 1 C d -1 + 105 2.632719 3 H pz 128 -2.632719 4 H pz + 94 1.725650 3 H s 117 -1.725650 4 H s + + Vector 30 Occ=0.000000D+00 E= 3.644483D-01 Symmetry=b1 + MO Center= 5.4D-16, 1.3D-12, -3.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.907858 1 C d 1 61 2.082406 2 O px + 58 1.649304 2 O px 103 -1.472124 3 H px + 126 -1.472124 4 H px 77 0.557495 2 O d 1 + 26 0.470493 1 C d 1 15 -0.417552 1 C px + 44 0.250306 1 C f 1 100 -0.136829 3 H px + + Vector 31 Occ=0.000000D+00 E= 4.100574D-01 Symmetry=a1 + MO Center= -4.9D-17, -5.1D-13, -1.0D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.472370 1 C s 95 -5.387430 3 H s + 118 -5.387430 4 H s 105 -4.775984 3 H pz + 128 -4.775984 4 H pz 14 4.670679 1 C pz + 30 -4.414340 1 C d 0 5 3.831349 1 C s + 32 -3.030003 1 C d 2 60 1.995948 2 O pz + + Vector 32 Occ=0.000000D+00 E= 3.986734D-01 Symmetry=b2 + MO Center= 1.3D-15, -4.6D-13, -8.7D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 4.411974 1 C d -1 105 -3.118492 3 H pz + 128 3.118492 4 H pz 62 -1.622215 2 O py + 13 1.497433 1 C py 59 -1.501181 2 O py + 96 -1.230097 3 H s 119 1.230097 4 H s + 16 1.031960 1 C py 24 0.644155 1 C d -1 + + Vector 33 Occ=0.000000D+00 E= 5.072974D-01 Symmetry=b1 + MO Center= -2.6D-15, -7.3D-14, -6.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.984978 1 C px 103 -1.967647 3 H px + 126 -1.967647 4 H px 58 -1.586551 2 O px + 61 -1.090227 2 O px 77 -1.063791 2 O d 1 + 15 0.503321 1 C px 26 -0.411973 1 C d 1 + 44 -0.345761 1 C f 1 100 -0.316652 3 H px + + Vector 34 Occ=0.000000D+00 E= 4.773237D-01 Symmetry=a1 + MO Center= -1.1D-15, 4.8D-14, -6.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 9.244271 2 O s 95 -6.926051 3 H s + 118 -6.926051 4 H s 14 -5.530234 1 C pz + 30 -5.137353 1 C d 0 50 4.563978 2 O s + 105 -2.836243 3 H pz 128 -2.836243 4 H pz + 32 -2.249620 1 C d 2 94 1.248150 3 H s + + Vector 35 Occ=0.000000D+00 E= 5.655854D-01 Symmetry=a1 + MO Center= -1.9D-16, 4.1D-12, 2.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.345016 1 C s 95 -4.416566 3 H s + 118 -4.416566 4 H s 30 -3.928835 1 C d 0 + 105 -2.487290 3 H pz 128 -2.487290 4 H pz + 51 2.099002 2 O s 32 -2.028270 1 C d 2 + 60 1.820028 2 O pz 14 -1.781792 1 C pz + + Vector 36 Occ=0.000000D+00 E= 5.780409D-01 Symmetry=b2 + MO Center= -6.2D-16, -4.8D-12, -2.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 8.910111 1 C py 95 -8.828566 3 H s + 118 8.828566 4 H s 16 3.678903 1 C py + 59 -3.614026 2 O py 62 -3.109579 2 O py + 96 -2.883756 3 H s 119 2.883756 4 H s + 29 2.438621 1 C d -1 75 2.085954 2 O d -1 + + Vector 37 Occ=0.000000D+00 E= 6.097956D-01 Symmetry=a1 + MO Center= 1.2D-16, -1.5D-12, -1.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 9.796055 2 O s 95 -5.408279 3 H s + 118 -5.408279 4 H s 14 -5.264971 1 C pz + 30 -4.743157 1 C d 0 5 -4.166331 1 C s + 4 3.729564 1 C s 105 -3.161745 3 H pz + 128 -3.161745 4 H pz 50 2.989151 2 O s + + Vector 38 Occ=0.000000D+00 E= 6.858282D-01 Symmetry=b2 + MO Center= -1.8D-15, 2.1D-12, -5.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 29.222841 3 H s 118 -29.222841 4 H s + 13 -26.328871 1 C py 104 -4.951349 3 H py + 127 -4.951349 4 H py 105 4.068340 3 H pz + 128 -4.068340 4 H pz 29 3.941892 1 C d -1 + 16 -3.086529 1 C py 96 2.625804 3 H s + + Vector 39 Occ=0.000000D+00 E= 7.294922D-01 Symmetry=a2 + MO Center= 2.9D-15, 4.7D-14, -1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.141085 1 C d -2 74 -1.318086 2 O d -2 + 23 -0.844167 1 C d -2 103 -0.828924 3 H px + 126 0.828924 4 H px 41 0.559679 1 C f -2 + 111 -0.560005 3 H d -2 134 -0.560005 4 H d -2 + 100 0.183342 3 H px 123 -0.183342 4 H px + + Vector 40 Occ=0.000000D+00 E= 7.215705D-01 Symmetry=b1 + MO Center= 1.7D-15, 4.9D-13, 8.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.636900 2 O px 77 1.412504 2 O d 1 + 31 1.283826 1 C d 1 103 -0.693752 3 H px + 126 -0.693752 4 H px 15 -0.619417 1 C px + 9 -0.504212 1 C px 26 0.407377 1 C d 1 + 111 0.407370 3 H d -2 134 -0.407370 4 H d -2 + + Vector 41 Occ=0.000000D+00 E= 7.712632D-01 Symmetry=a1 + MO Center= -3.3D-15, 1.9D-12, -9.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 34.757738 1 C s 95 -15.176072 3 H s + 118 -15.176072 4 H s 5 10.524883 1 C s + 14 -8.198960 1 C pz 94 -4.557123 3 H s + 117 -4.557123 4 H s 51 -4.256681 2 O s + 50 -4.120786 2 O s 60 3.627570 2 O pz + + Vector 42 Occ=0.000000D+00 E= 7.303904D-01 Symmetry=a1 + MO Center= -1.3D-15, -3.1D-14, 2.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.221298 1 C s 51 -5.312621 2 O s + 30 3.363117 1 C d 0 32 3.320538 1 C d 2 + 50 -2.791070 2 O s 104 2.566198 3 H py + 127 -2.566198 4 H py 78 -1.470180 2 O d 2 + 105 1.343358 3 H pz 128 1.343358 4 H pz + + Vector 43 Occ=0.000000D+00 E= 7.639773D-01 Symmetry=a2 + MO Center= -5.4D-15, -5.5D-13, -4.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 2.547208 3 H px 126 -2.547208 4 H px + 28 -2.153531 1 C d -2 74 1.093498 2 O d -2 + 23 -1.069830 1 C d -2 111 -0.637882 3 H d -2 + 134 -0.637882 4 H d -2 114 -0.385448 3 H d 1 + 137 0.385448 4 H d 1 41 0.234698 1 C f -2 + + Vector 44 Occ=0.000000D+00 E= 7.754205D-01 Symmetry=b2 + MO Center= 1.4D-15, -5.5D-12, -2.9D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 1.662377 2 O d -1 24 1.250850 1 C d -1 + 105 0.937534 3 H pz 128 -0.937534 4 H pz + 59 -0.841568 2 O py 16 -0.820226 1 C py + 96 0.750780 3 H s 119 -0.750780 4 H s + 29 -0.716713 1 C d -1 101 -0.630012 3 H py + + Vector 45 Occ=0.000000D+00 E= 8.448667D-01 Symmetry=b2 + MO Center= 2.4D-15, 5.7D-12, -1.1D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 21.433746 3 H s 118 -21.433746 4 H s + 13 -16.978108 1 C py 104 -6.273889 3 H py + 127 -6.273889 4 H py 59 3.437495 2 O py + 94 3.039941 3 H s 117 -3.039941 4 H s + 42 -2.235040 1 C f -1 29 2.220006 1 C d -1 + + Vector 46 Occ=0.000000D+00 E= 8.525478D-01 Symmetry=b1 + MO Center= -6.2D-16, -1.2D-13, -1.1D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.978985 1 C px 103 -1.801451 3 H px + 126 -1.801451 4 H px 26 0.899729 1 C d 1 + 111 0.827617 3 H d -2 134 -0.827617 4 H d -2 + 15 0.724654 1 C px 9 0.593322 1 C px + 46 0.524717 1 C f 3 114 0.411487 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 8.521653D-01 Symmetry=a1 + MO Center= 4.5D-15, 5.7D-14, -7.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 17.287146 1 C s 95 -9.435576 3 H s + 118 -9.435576 4 H s 51 7.017571 2 O s + 14 -4.239961 1 C pz 94 -3.973185 3 H s + 117 -3.973185 4 H s 105 -3.260829 3 H pz + 128 -3.260829 4 H pz 60 -2.786300 2 O pz + + Vector 48 Occ=0.000000D+00 E= 8.990466D-01 Symmetry=b1 + MO Center= -1.0D-15, 8.0D-13, -6.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -1.593750 2 O d 1 12 1.551648 1 C px + 58 -1.548412 2 O px 31 1.147652 1 C d 1 + 114 -1.125496 3 H d 1 137 -1.125496 4 H d 1 + 26 -0.734694 1 C d 1 44 -0.611619 1 C f 1 + 103 -0.488415 3 H px 126 -0.488415 4 H px + + Vector 49 Occ=0.000000D+00 E= 9.181480D-01 Symmetry=a1 + MO Center= 1.6D-16, 1.7D-13, -7.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.300594 2 O s 60 -3.495171 2 O pz + 50 3.047136 2 O s 4 -2.881998 1 C s + 14 -2.036606 1 C pz 30 1.808854 1 C d 0 + 5 -1.625954 1 C s 63 -1.532717 2 O pz + 11 -1.322283 1 C pz 25 -1.259849 1 C d 0 + + Vector 50 Occ=0.000000D+00 E= 9.328213D-01 Symmetry=a2 + MO Center= 5.0D-17, -9.3D-13, -8.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.921426 3 H px 126 -1.921426 4 H px + 28 -1.738342 1 C d -2 114 -1.029089 3 H d 1 + 137 1.029089 4 H d 1 100 0.559024 3 H px + 123 -0.559024 4 H px 41 0.555988 1 C f -2 + 23 -0.454472 1 C d -2 74 -0.447264 2 O d -2 + + Vector 51 Occ=0.000000D+00 E= 9.487961D-01 Symmetry=b2 + MO Center= -7.6D-16, -9.2D-12, -1.3D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.772435 1 C py 59 -3.082837 2 O py + 10 -2.274621 1 C py 104 -2.054976 3 H py + 127 -2.054976 4 H py 24 1.567491 1 C d -1 + 94 1.559349 3 H s 117 -1.559349 4 H s + 95 1.536040 3 H s 118 -1.536040 4 H s + + Vector 52 Occ=0.000000D+00 E= 9.048600D-01 Symmetry=a1 + MO Center= 4.0D-15, 5.5D-13, 2.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 16.370524 1 C s 51 -6.945834 2 O s + 14 6.294302 1 C pz 50 -6.243408 2 O s + 5 4.890603 1 C s 95 -3.352648 3 H s + 118 -3.352648 4 H s 60 2.488152 2 O pz + 94 -2.374997 3 H s 117 -2.374997 4 H s + + Vector 53 Occ=0.000000D+00 E= 9.859029D-01 Symmetry=a1 + MO Center= -2.7D-16, 1.1D-11, -8.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.710428 1 C s 94 -3.706298 3 H s + 117 -3.706298 4 H s 95 -3.073675 3 H s + 118 -3.073675 4 H s 50 -2.520653 2 O s + 27 -1.370317 1 C d 2 43 1.319149 1 C f 0 + 115 -1.281818 3 H d 2 138 -1.281818 4 H d 2 + + Vector 54 Occ=0.000000D+00 E= 9.505324D-01 Symmetry=b1 + MO Center= -1.8D-16, 2.1D-13, -2.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.038570 2 O px 31 2.291090 1 C d 1 + 77 1.355027 2 O d 1 103 -1.339392 3 H px + 126 -1.339392 4 H px 26 1.090364 1 C d 1 + 44 0.923180 1 C f 1 61 0.825570 2 O px + 46 0.533744 1 C f 3 55 -0.499610 2 O px + + Vector 55 Occ=0.000000D+00 E= 1.013995D+00 Symmetry=a2 + MO Center= 9.9D-16, -9.4D-14, -1.0D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 1.357050 3 H d -2 134 1.357050 4 H d -2 + 41 -0.824342 1 C f -2 100 -0.772525 3 H px + 123 0.772525 4 H px 103 -0.617391 3 H px + 126 0.617391 4 H px 74 0.576865 2 O d -2 + 114 -0.239153 3 H d 1 137 0.239153 4 H d 1 + + Vector 56 Occ=0.000000D+00 E= 9.762218D-01 Symmetry=b2 + MO Center= 3.5D-16, -5.8D-12, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 6.030251 3 H s 118 -6.030251 4 H s + 29 5.073481 1 C d -1 59 -2.867224 2 O py + 13 -2.518982 1 C py 94 2.210965 3 H s + 117 -2.210965 4 H s 105 -1.857587 3 H pz + 128 1.857587 4 H pz 24 1.457371 1 C d -1 + + Vector 57 Occ=0.000000D+00 E= 1.154772D+00 Symmetry=b1 + MO Center= -2.7D-15, 2.3D-13, -6.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.268313 1 C px 58 -1.371281 2 O px + 9 1.309588 1 C px 77 -0.949922 2 O d 1 + 46 -0.710558 1 C f 3 103 -0.711742 3 H px + 126 -0.711742 4 H px 111 0.695629 3 H d -2 + 134 -0.695629 4 H d -2 26 -0.620869 1 C d 1 + + Vector 58 Occ=0.000000D+00 E= 1.150706D+00 Symmetry=a1 + MO Center= -4.3D-16, 8.1D-14, -3.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 5.226495 1 C d 0 60 -4.243302 2 O pz + 95 3.938916 3 H s 118 3.938916 4 H s + 105 3.406511 3 H pz 128 3.406511 4 H pz + 11 -3.323261 1 C pz 32 2.761036 1 C d 2 + 94 -2.715837 3 H s 117 -2.715837 4 H s + + Vector 59 Occ=0.000000D+00 E= 1.176672D+00 Symmetry=b2 + MO Center= -7.7D-16, 8.4D-13, -2.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 13.965783 1 C py 95 -11.526890 3 H s + 118 11.526890 4 H s 59 -7.134486 2 O py + 75 3.492342 2 O d -1 24 2.312714 1 C d -1 + 105 -2.107597 3 H pz 128 2.107597 4 H pz + 104 2.047841 3 H py 127 2.047841 4 H py + + Vector 60 Occ=0.000000D+00 E= 1.265882D+00 Symmetry=a1 + MO Center= 1.4D-16, 1.7D-13, -7.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.471798 1 C s 50 -3.216641 2 O s + 5 2.792144 1 C s 51 -2.764580 2 O s + 95 -1.527307 3 H s 118 -1.527307 4 H s + 60 1.466329 2 O pz 78 1.117315 2 O d 2 + 45 -1.074390 1 C f 2 105 1.002379 3 H pz + + Vector 61 Occ=0.000000D+00 E= 1.286114D+00 Symmetry=b1 + MO Center= -3.0D-15, -1.7D-14, -5.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.181128 1 C px 58 -3.819302 2 O px + 77 -1.973385 2 O d 1 26 -1.793654 1 C d 1 + 9 1.407326 1 C px 46 1.194137 1 C f 3 + 61 -1.046308 2 O px 103 -0.935916 3 H px + 126 -0.935916 4 H px 100 -0.893905 3 H px + + Vector 62 Occ=0.000000D+00 E= 1.326805D+00 Symmetry=a1 + MO Center= -1.7D-16, -3.9D-13, -2.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 7.475549 2 O s 14 -6.171156 1 C pz + 51 6.162067 2 O s 95 -4.598011 3 H s + 118 -4.598011 4 H s 4 -2.737896 1 C s + 60 -2.489387 2 O pz 43 -2.038381 1 C f 0 + 30 -1.680692 1 C d 0 11 -1.583916 1 C pz + + Vector 63 Occ=0.000000D+00 E= 1.362427D+00 Symmetry=b2 + MO Center= -8.5D-17, 2.8D-13, -4.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 10.597896 1 C py 95 -10.433871 3 H s + 118 10.433871 4 H s 59 -5.015540 2 O py + 104 2.973805 3 H py 127 2.973805 4 H py + 75 2.215205 2 O d -1 105 -1.492494 3 H pz + 128 1.492494 4 H pz 24 1.311442 1 C d -1 + + Vector 64 Occ=0.000000D+00 E= 1.401601D+00 Symmetry=a2 + MO Center= -5.7D-16, -1.4D-14, -5.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.198173 1 C f -2 28 1.831423 1 C d -2 + 103 -1.726367 3 H px 126 1.726367 4 H px + 74 -1.617940 2 O d -2 114 1.117499 3 H d 1 + 137 -1.117499 4 H d 1 23 0.846709 1 C d -2 + 100 0.373550 3 H px 123 -0.373550 4 H px + + Vector 65 Occ=0.000000D+00 E= 1.457489D+00 Symmetry=b2 + MO Center= 1.5D-16, -2.7D-13, -5.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 26.358491 1 C py 95 -26.061985 3 H s + 118 26.061985 4 H s 94 -6.217188 3 H s + 117 6.217188 4 H s 104 4.459061 3 H py + 127 4.459061 4 H py 105 -3.636546 3 H pz + 128 3.636546 4 H pz 29 -3.396744 1 C d -1 + + Vector 66 Occ=0.000000D+00 E= 1.467303D+00 Symmetry=a1 + MO Center= -2.0D-16, 3.6D-13, -4.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 17.390614 1 C s 14 -11.223597 1 C pz + 95 -9.954198 3 H s 118 -9.954198 4 H s + 51 4.890697 2 O s 30 -4.178019 1 C d 0 + 60 3.898142 2 O pz 94 -3.515947 3 H s + 117 -3.515947 4 H s 50 2.961589 2 O s + + Vector 67 Occ=0.000000D+00 E= 1.518634D+00 Symmetry=b1 + MO Center= 1.3D-16, -4.1D-15, -6.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.183075 1 C px 44 -1.945896 1 C f 1 + 31 1.315549 1 C d 1 26 1.262196 1 C d 1 + 103 -1.235607 3 H px 111 1.232728 3 H d -2 + 126 -1.235607 4 H px 134 -1.232728 4 H d -2 + 114 -0.752558 3 H d 1 137 -0.752558 4 H d 1 + + Vector 68 Occ=0.000000D+00 E= 1.593829D+00 Symmetry=a1 + MO Center= -6.3D-17, -1.0D-12, -5.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 37.130138 1 C s 95 -10.221812 3 H s + 118 -10.221812 4 H s 50 -9.736136 2 O s + 94 -9.425460 3 H s 117 -9.425460 4 H s + 5 6.333791 1 C s 51 -4.851694 2 O s + 27 -4.659233 1 C d 2 60 3.140576 2 O pz + + Vector 69 Occ=0.000000D+00 E= 1.570221D+00 Symmetry=b2 + MO Center= -3.7D-17, 6.2D-13, -5.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 4.993235 3 H s 118 -4.993235 4 H s + 13 -4.159806 1 C py 24 3.412946 1 C d -1 + 94 3.127632 3 H s 117 -3.127632 4 H s + 29 2.783223 1 C d -1 59 -1.413034 2 O py + 104 -1.152911 3 H py 127 -1.152911 4 H py + + Vector 70 Occ=0.000000D+00 E= 1.695692D+00 Symmetry=b1 + MO Center= -2.2D-16, 7.0D-13, -3.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.877620 2 O px 26 2.780846 1 C d 1 + 100 -1.977114 3 H px 123 -1.977114 4 H px + 77 1.658502 2 O d 1 44 1.357190 1 C f 1 + 46 1.321842 1 C f 3 103 -1.093311 3 H px + 126 -1.093311 4 H px 114 0.975467 3 H d 1 + + Vector 71 Occ=0.000000D+00 E= 1.833698D+00 Symmetry=b2 + MO Center= 2.2D-16, 2.0D-12, -7.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.087054 3 H s 117 -7.087054 4 H s + 95 6.504331 3 H s 118 -6.504331 4 H s + 10 -6.138553 1 C py 24 5.419737 1 C d -1 + 101 -4.877281 3 H py 124 -4.877281 4 H py + 104 -2.674452 3 H py 127 -2.674452 4 H py + + Vector 72 Occ=0.000000D+00 E= 1.897966D+00 Symmetry=a2 + MO Center= 1.7D-16, -7.8D-13, -9.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 3.644291 1 C d -2 100 -3.447062 3 H px + 123 3.447062 4 H px 41 -2.349069 1 C f -2 + 111 1.420772 3 H d -2 134 1.420772 4 H d -2 + 103 -1.410821 3 H px 126 1.410821 4 H px + 28 0.717994 1 C d -2 74 0.580351 2 O d -2 + + Vector 73 Occ=0.000000D+00 E= 1.900009D+00 Symmetry=a1 + MO Center= 4.0D-18, 1.3D-12, -6.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.670378 2 O s 50 4.944791 2 O s + 30 -3.757152 1 C d 0 25 -3.480449 1 C d 0 + 5 -2.845052 1 C s 94 -2.668656 3 H s + 117 -2.668656 4 H s 105 -2.441541 3 H pz + 128 -2.441541 4 H pz 32 -2.379521 1 C d 2 + + Vector 74 Occ=0.000000D+00 E= 1.955413D+00 Symmetry=a1 + MO Center= -8.0D-17, -2.2D-12, -5.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 13.600226 1 C s 95 -7.979500 3 H s + 118 -7.979500 4 H s 50 5.448425 2 O s + 94 -5.296757 3 H s 117 -5.296757 4 H s + 14 -4.281901 1 C pz 11 -3.939132 1 C pz + 51 3.746607 2 O s 27 -2.822068 1 C d 2 + + Vector 75 Occ=0.000000D+00 E= 2.049778D+00 Symmetry=b2 + MO Center= 2.3D-15, -5.7D-13, -5.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 15.816524 1 C py 95 -14.249042 3 H s + 118 14.249042 4 H s 59 -6.830006 2 O py + 42 5.627035 1 C f -1 102 3.949919 3 H pz + 125 -3.949919 4 H pz 104 3.227107 3 H py + 127 3.227107 4 H py 75 2.346891 2 O d -1 + + Vector 76 Occ=0.000000D+00 E= 2.106042D+00 Symmetry=b1 + MO Center= 4.6D-18, -1.4D-13, 5.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.064924 2 O f 3 46 -0.902560 1 C f 3 + 77 -0.497629 2 O d 1 9 0.455417 1 C px + 100 0.437096 3 H px 123 0.437096 4 H px + 72 0.406563 2 O d 1 90 0.240975 2 O f 1 + 111 0.238361 3 H d -2 134 -0.238361 4 H d -2 + + Vector 77 Occ=0.000000D+00 E= 2.150858D+00 Symmetry=b2 + MO Center= -5.6D-16, -1.3D-12, 4.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.422596 1 C py 42 3.976062 1 C f -1 + 59 -3.968302 2 O py 95 -3.194413 3 H s + 118 3.194413 4 H s 102 2.878327 3 H pz + 125 -2.878327 4 H pz 40 1.655452 1 C f -3 + 101 1.464036 3 H py 124 1.464036 4 H py + + Vector 78 Occ=0.000000D+00 E= 2.136828D+00 Symmetry=a1 + MO Center= 1.6D-16, 1.2D-12, 1.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.534852 1 C s 94 -3.375589 3 H s + 117 -3.375589 4 H s 60 -2.998246 2 O pz + 11 -2.517423 1 C pz 95 -2.403326 3 H s + 118 -2.403326 4 H s 51 2.101144 2 O s + 27 -1.962186 1 C d 2 102 -1.782946 3 H pz + + Vector 79 Occ=0.000000D+00 E= 2.113144D+00 Symmetry=a2 + MO Center= -2.1D-15, 1.3D-13, 6.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.276562 2 O d -2 28 0.999953 1 C d -2 + 74 -0.901250 2 O d -2 103 -0.734633 3 H px + 126 0.734633 4 H px 41 -0.456174 1 C f -2 + 87 0.306998 2 O f -2 100 -0.164370 3 H px + 123 0.164370 4 H px 114 -0.157505 3 H d 1 + + Vector 80 Occ=0.000000D+00 E= 2.323947D+00 Symmetry=b1 + MO Center= 3.3D-18, 7.9D-15, 6.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.115809 1 C f 1 9 1.100730 1 C px + 26 0.982435 1 C d 1 12 0.967828 1 C px + 46 0.958787 1 C f 3 90 0.939183 2 O f 1 + 100 -0.937670 3 H px 123 -0.937670 4 H px + 72 0.871854 2 O d 1 77 -0.763047 2 O d 1 + + Vector 81 Occ=0.000000D+00 E= 2.317143D+00 Symmetry=a1 + MO Center= 6.0D-17, 1.9D-13, 9.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.711157 2 O s 14 -4.790157 1 C pz + 4 -4.682619 1 C s 51 4.576094 2 O s + 25 -2.399172 1 C d 0 5 -1.807295 1 C s + 30 -1.534114 1 C d 0 76 -1.497750 2 O d 0 + 95 -1.413014 3 H s 118 -1.413014 4 H s + + Vector 82 Occ=0.000000D+00 E= 2.373681D+00 Symmetry=b2 + MO Center= -2.7D-17, -3.5D-13, 5.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.610249 3 H s 117 -4.610249 4 H s + 95 4.291823 3 H s 118 -4.291823 4 H s + 10 -4.186654 1 C py 24 2.814707 1 C d -1 + 29 2.705394 1 C d -1 59 -2.426966 2 O py + 13 -2.225612 1 C py 42 2.230789 1 C f -1 + + Vector 83 Occ=0.000000D+00 E= 2.426882D+00 Symmetry=a1 + MO Center= -1.7D-17, 5.9D-15, 2.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.571616 1 C s 95 -2.593117 3 H s + 118 -2.593117 4 H s 94 -2.123526 3 H s + 117 -2.123526 4 H s 25 1.825208 1 C d 0 + 50 -1.447596 2 O s 43 1.290317 1 C f 0 + 14 -1.188802 1 C pz 32 -1.116653 1 C d 2 + + Vector 84 Occ=0.000000D+00 E= 2.557859D+00 Symmetry=b1 + MO Center= 3.2D-18, -1.8D-14, 3.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.504919 2 O px 26 3.339727 1 C d 1 + 77 1.670490 2 O d 1 90 -1.304632 2 O f 1 + 100 -1.267285 3 H px 123 -1.267285 4 H px + 72 1.087406 2 O d 1 46 0.866270 1 C f 3 + 31 0.741328 1 C d 1 103 -0.737591 3 H px + + Vector 85 Occ=0.000000D+00 E= 2.605368D+00 Symmetry=a2 + MO Center= 8.6D-17, -1.2D-14, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.944912 1 C f -2 87 1.679422 2 O f -2 + 74 -1.458032 2 O d -2 23 1.385462 1 C d -2 + 28 0.876862 1 C d -2 103 -0.656064 3 H px + 126 0.656064 4 H px 114 0.616090 3 H d 1 + 137 -0.616090 4 H d 1 69 -0.422278 2 O d -2 + + Vector 86 Occ=0.000000D+00 E= 2.646866D+00 Symmetry=a1 + MO Center= -3.5D-17, 2.0D-13, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -5.105382 2 O s 11 5.060124 1 C pz + 14 4.682669 1 C pz 60 4.225483 2 O pz + 51 -4.096141 2 O s 94 3.492871 3 H s + 117 3.492871 4 H s 95 1.619076 3 H s + 101 -1.624937 3 H py 118 1.619076 4 H s + + Vector 87 Occ=0.000000D+00 E= 2.736860D+00 Symmetry=b2 + MO Center= 1.8D-16, -2.2D-13, 1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.738587 1 C d -1 94 5.532216 3 H s + 117 -5.532216 4 H s 59 -5.077455 2 O py + 95 3.595308 3 H s 118 -3.595308 4 H s + 29 2.949204 1 C d -1 75 2.457816 2 O d -1 + 101 -1.855216 3 H py 124 -1.855216 4 H py + + Vector 88 Occ=0.000000D+00 E= 2.729947D+00 Symmetry=a1 + MO Center= 4.5D-17, 5.1D-14, 3.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 8.288235 2 O s 11 -6.614600 1 C pz + 60 -6.348398 2 O pz 51 4.646247 2 O s + 94 -4.264625 3 H s 117 -4.264625 4 H s + 27 -3.133864 1 C d 2 14 -2.949469 1 C pz + 25 -2.915584 1 C d 0 76 2.273509 2 O d 0 + + Vector 89 Occ=0.000000D+00 E= 2.897178D+00 Symmetry=b2 + MO Center= -2.8D-16, 1.9D-13, -4.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.228874 1 C py 95 -4.005971 3 H s + 118 4.005971 4 H s 59 -3.323669 2 O py + 24 2.859080 1 C d -1 10 2.683735 1 C py + 75 1.424101 2 O d -1 105 -1.279555 3 H pz + 128 1.279555 4 H pz 104 1.216741 3 H py + + Vector 90 Occ=0.000000D+00 E= 2.936117D+00 Symmetry=b1 + MO Center= -2.0D-18, 1.8D-14, -2.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.724450 2 O px 9 -4.102026 1 C px + 12 -3.581546 1 C px 26 2.462660 1 C d 1 + 77 2.285001 2 O d 1 6 1.124188 1 C px + 44 1.013605 1 C f 1 90 -0.990105 2 O f 1 + 72 0.952708 2 O d 1 31 0.826714 1 C d 1 + + Vector 91 Occ=0.000000D+00 E= 2.995012D+00 Symmetry=a1 + MO Center= 2.0D-17, 9.8D-14, -7.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.423823 1 C s 60 3.303517 2 O pz + 95 -2.745198 3 H s 118 -2.745198 4 H s + 50 -2.473213 2 O s 11 2.214849 1 C pz + 43 -1.569868 1 C f 0 30 -1.507208 1 C d 0 + 5 1.419526 1 C s 2 1.369062 1 C s + + Vector 92 Occ=0.000000D+00 E= 3.045490D+00 Symmetry=a2 + MO Center= 8.2D-16, -3.1D-14, -7.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.212924 1 C d -2 18 -0.917265 1 C d -2 + 28 -0.395540 1 C d -2 41 -0.349118 1 C f -2 + 97 -0.277713 3 H px 120 0.277713 4 H px + 100 -0.251272 3 H px 123 0.251272 4 H px + 106 0.230121 3 H d -2 129 0.230121 4 H d -2 + + Vector 93 Occ=0.000000D+00 E= 3.264611D+00 Symmetry=b1 + MO Center= 9.6D-18, 3.5D-14, -6.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.725778 1 C f 3 12 0.710288 1 C px + 9 0.601081 1 C px 100 -0.575886 3 H px + 123 -0.575886 4 H px 21 0.482255 1 C d 1 + 37 -0.458766 1 C f 1 90 -0.428166 2 O f 1 + 111 0.411960 3 H d -2 134 -0.411960 4 H d -2 + + Vector 94 Occ=0.000000D+00 E= 3.293159D+00 Symmetry=a1 + MO Center= 2.1D-17, -5.0D-14, -4.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.383567 1 C s 11 -2.484286 1 C pz + 94 -2.117902 3 H s 117 -2.117902 4 H s + 14 -2.020434 1 C pz 95 -1.594045 3 H s + 118 -1.594045 4 H s 50 1.580299 2 O s + 60 -1.443933 2 O pz 51 1.195688 2 O s + + Vector 95 Occ=0.000000D+00 E= 3.389513D+00 Symmetry=b1 + MO Center= -2.0D-17, -1.3D-13, -7.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.709561 1 C d 1 58 0.719720 2 O px + 37 0.711574 1 C f 1 39 0.703839 1 C f 3 + 100 -0.548658 3 H px 123 -0.548658 4 H px + 21 -0.526730 1 C d 1 44 -0.511617 1 C f 1 + 77 0.475404 2 O d 1 111 0.438632 3 H d -2 + + Vector 96 Occ=0.000000D+00 E= 3.409672D+00 Symmetry=b2 + MO Center= 6.6D-16, 9.8D-14, -6.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 6.501323 1 C py 95 -6.456205 3 H s + 118 6.456205 4 H s 94 -4.195425 3 H s + 117 4.195425 4 H s 10 3.192455 1 C py + 24 -3.077097 1 C d -1 29 -1.771970 1 C d -1 + 102 -1.298160 3 H pz 125 1.298160 4 H pz + + Vector 97 Occ=0.000000D+00 E= 3.475517D+00 Symmetry=a2 + MO Center= 2.6D-16, 1.1D-13, -6.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.397374 1 C d -2 34 -0.994196 1 C f -2 + 100 -0.949449 3 H px 123 0.949449 4 H px + 111 0.571581 3 H d -2 134 0.571581 4 H d -2 + 18 -0.487150 1 C d -2 109 0.382901 3 H d 1 + 132 -0.382901 4 H d 1 103 -0.278936 3 H px + + Vector 98 Occ=0.000000D+00 E= 3.516989D+00 Symmetry=a1 + MO Center= -3.9D-18, -6.8D-13, -7.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 17.884090 1 C s 95 -5.876840 3 H s + 118 -5.876840 4 H s 94 -4.498626 3 H s + 117 -4.498626 4 H s 14 -3.977505 1 C pz + 27 -3.218272 1 C d 2 50 -3.066645 2 O s + 60 2.691540 2 O pz 5 2.120456 1 C s + + Vector 99 Occ=0.000000D+00 E= 3.553316D+00 Symmetry=b2 + MO Center= -5.1D-16, 5.6D-13, -6.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -16.091540 3 H s 118 16.091540 4 H s + 13 15.993804 1 C py 94 -7.675582 3 H s + 117 7.675582 4 H s 10 7.295144 1 C py + 59 -3.785035 2 O py 104 3.506048 3 H py + 127 3.506048 4 H py 101 2.850012 3 H py + + Vector 100 Occ=0.000000D+00 E= 3.746181D+00 Symmetry=a1 + MO Center= -1.6D-17, -6.3D-13, -7.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.642839 1 C s 94 -2.845151 3 H s + 117 -2.845151 4 H s 50 -1.723866 2 O s + 27 -1.713905 1 C d 2 3 -1.057500 1 C s + 43 0.932814 1 C f 0 45 0.893187 1 C f 2 + 2 -0.763045 1 C s 95 -0.755717 3 H s + + Vector 101 Occ=0.000000D+00 E= 3.784441D+00 Symmetry=b2 + MO Center= -9.2D-16, 7.6D-13, -5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.025489 1 C py 95 -4.403905 3 H s + 118 4.403905 4 H s 59 -3.904813 2 O py + 10 -3.690808 1 C py 94 2.527824 3 H s + 117 -2.527824 4 H s 24 2.251818 1 C d -1 + 101 -2.104519 3 H py 124 -2.104519 4 H py + + Vector 102 Occ=0.000000D+00 E= 3.862028D+00 Symmetry=b1 + MO Center= 2.7D-18, -9.2D-15, 4.6D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.570632 1 C px 21 -0.919387 1 C d 1 + 44 0.900984 1 C f 1 55 0.862247 2 O px + 90 0.793726 2 O f 1 37 -0.739060 1 C f 1 + 72 -0.719536 2 O d 1 52 -0.714169 2 O px + 58 -0.653857 2 O px 100 -0.465815 3 H px + + Vector 103 Occ=0.000000D+00 E= 3.961655D+00 Symmetry=b2 + MO Center= 2.7D-16, -1.3D-13, -6.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.841530 1 C py 94 -7.156182 3 H s + 117 7.156182 4 H s 95 -5.874368 3 H s + 118 5.874368 4 H s 13 4.559433 1 C py + 24 -4.130556 1 C d -1 101 3.161489 3 H py + 124 3.161489 4 H py 104 1.827190 3 H py + + Vector 104 Occ=0.000000D+00 E= 3.989236D+00 Symmetry=a1 + MO Center= 3.2D-17, -8.9D-14, -5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.722411 1 C s 11 -4.139560 1 C pz + 94 -3.349707 3 H s 117 -3.349707 4 H s + 95 -1.944386 3 H s 118 -1.944386 4 H s + 60 -1.801149 2 O pz 30 1.574355 1 C d 0 + 14 -1.515740 1 C pz 101 1.425915 3 H py + + Vector 105 Occ=0.000000D+00 E= 4.013114D+00 Symmetry=a2 + MO Center= 2.0D-16, -7.9D-14, -8.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.950512 3 H px 123 -0.950512 4 H px + 23 -0.793758 1 C d -2 34 0.704699 1 C f -2 + 109 0.580829 3 H d 1 132 -0.580829 4 H d 1 + 103 0.564198 3 H px 126 -0.564198 4 H px + 87 0.517167 2 O f -2 28 -0.487466 1 C d -2 + + Vector 106 Occ=0.000000D+00 E= 4.037205D+00 Symmetry=b2 + MO Center= -4.8D-17, 1.6D-13, -6.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.257204 1 C py 94 -3.737023 3 H s + 117 3.737023 4 H s 24 -2.282581 1 C d -1 + 101 2.289166 3 H py 124 2.289166 4 H py + 102 -1.578677 3 H pz 125 1.578677 4 H pz + 42 -1.055411 1 C f -1 13 -0.924842 1 C py + + Vector 107 Occ=0.000000D+00 E= 4.071866D+00 Symmetry=a1 + MO Center= -8.3D-18, -1.1D-13, -1.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.664974 1 C pz 50 -4.209480 2 O s + 25 3.295325 1 C d 0 51 -3.176872 2 O s + 30 2.759302 1 C d 0 60 -2.720829 2 O pz + 95 2.653595 3 H s 118 2.653595 4 H s + 4 2.161030 1 C s 76 1.855857 2 O d 0 + + Vector 108 Occ=0.000000D+00 E= 4.207574D+00 Symmetry=b1 + MO Center= -4.6D-19, 1.1D-13, -8.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.815054 1 C px 31 0.772057 1 C d 1 + 26 0.699106 1 C d 1 37 0.622172 1 C f 1 + 100 -0.593399 3 H px 109 0.591138 3 H d 1 + 123 -0.593399 4 H px 132 0.591138 4 H d 1 + 58 0.572775 2 O px 103 -0.555381 3 H px + + Vector 109 Occ=0.000000D+00 E= 4.411234D+00 Symmetry=a1 + MO Center= 4.9D-18, -4.7D-14, -6.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.506795 1 C pz 50 -3.067422 2 O s + 51 -1.997012 2 O s 11 1.823480 1 C pz + 57 1.272127 2 O pz 95 1.265948 3 H s + 118 1.265948 4 H s 30 1.129129 1 C d 0 + 25 0.986494 1 C d 0 76 0.935164 2 O d 0 + + Vector 110 Occ=0.000000D+00 E= 4.504403D+00 Symmetry=b1 + MO Center= 1.1D-16, 1.9D-12, -1.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.038416 3 H px 123 2.038416 4 H px + 9 -1.820904 1 C px 12 -1.761010 1 C px + 26 -1.154742 1 C d 1 46 -1.063091 1 C f 3 + 97 -0.920970 3 H px 120 -0.920970 4 H px + 103 0.606420 3 H px 126 0.606420 4 H px + + Vector 111 Occ=0.000000D+00 E= 4.547646D+00 Symmetry=a2 + MO Center= -5.1D-17, -1.8D-12, -1.1D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.532158 3 H px 123 -2.532158 4 H px + 23 -2.283090 1 C d -2 41 1.199393 1 C f -2 + 97 -0.885195 3 H px 120 0.885195 4 H px + 111 -0.663024 3 H d -2 134 -0.663024 4 H d -2 + 106 -0.492251 3 H d -2 129 -0.492251 4 H d -2 + + Vector 112 Occ=0.000000D+00 E= 4.609325D+00 Symmetry=a1 + MO Center= -3.7D-18, -9.7D-15, -8.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -4.505271 2 O s 4 4.194176 1 C s + 25 3.873172 1 C d 0 11 2.295633 1 C pz + 51 -2.250075 2 O s 102 2.225099 3 H pz + 125 2.225099 4 H pz 27 1.726598 1 C d 2 + 5 1.710065 1 C s 60 1.699204 2 O pz + + Vector 113 Occ=0.000000D+00 E= 4.856468D+00 Symmetry=b1 + MO Center= -4.2D-19, 2.4D-14, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.596482 1 C px 55 -1.394616 2 O px + 58 -1.332480 2 O px 26 -1.199950 1 C d 1 + 72 -1.103326 2 O d 1 37 -1.000078 1 C f 1 + 77 -0.899297 2 O d 1 90 0.821720 2 O f 1 + 52 0.705817 2 O px 39 0.698470 1 C f 3 + + Vector 114 Occ=0.000000D+00 E= 4.806990D+00 Symmetry=b2 + MO Center= -5.2D-20, 3.2D-14, -9.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.670709 1 C py 95 -3.049280 3 H s + 118 3.049280 4 H s 13 2.921733 1 C py + 94 -2.208182 3 H s 117 2.208182 4 H s + 59 -2.114527 2 O py 42 1.752746 1 C f -1 + 56 -1.667884 2 O py 101 1.655414 3 H py + + Vector 115 Occ=0.000000D+00 E= 4.954851D+00 Symmetry=b2 + MO Center= -6.4D-17, 7.9D-13, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.964248 3 H pz 125 -3.964248 4 H pz + 42 3.506979 1 C f -1 10 -2.682061 1 C py + 24 -1.903111 1 C d -1 59 -1.755496 2 O py + 13 1.680535 1 C py 101 1.413513 3 H py + 124 1.413513 4 H py 95 -1.352542 3 H s + + Vector 116 Occ=0.000000D+00 E= 4.965132D+00 Symmetry=b1 + MO Center= 1.5D-19, 2.9D-14, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.906791 1 C d 1 58 1.370745 2 O px + 55 1.262599 2 O px 72 0.949461 2 O d 1 + 100 -0.848768 3 H px 123 -0.848768 4 H px + 77 0.810409 2 O d 1 39 0.805552 1 C f 3 + 90 -0.714954 2 O f 1 37 0.679151 1 C f 1 + + Vector 117 Occ=0.000000D+00 E= 5.100636D+00 Symmetry=a2 + MO Center= 3.5D-18, -9.8D-14, -8.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.111402 1 C f -2 106 -0.829972 3 H d -2 + 129 -0.829972 4 H d -2 18 -0.749263 1 C d -2 + 97 0.512846 3 H px 120 -0.512846 4 H px + 103 -0.420328 3 H px 126 0.420328 4 H px + 28 0.362827 1 C d -2 87 0.360597 2 O f -2 + + Vector 118 Occ=0.000000D+00 E= 5.135488D+00 Symmetry=a1 + MO Center= -1.6D-18, -5.2D-13, -9.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.329771 1 C d 0 102 1.938164 3 H pz + 125 1.938164 4 H pz 27 1.794169 1 C d 2 + 50 -1.153407 2 O s 14 -1.052238 1 C pz + 4 -1.032636 1 C s 11 -0.888679 1 C pz + 101 0.737079 3 H py 124 -0.737079 4 H py + + Vector 119 Occ=0.000000D+00 E= 5.175202D+00 Symmetry=b2 + MO Center= 9.7D-18, -2.6D-14, -9.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 2.532803 3 H s 118 -2.532803 4 H s + 101 -2.314880 3 H py 124 -2.314880 4 H py + 94 1.499294 3 H s 117 -1.499294 4 H s + 13 -1.432501 1 C py 42 -1.417459 1 C f -1 + 59 1.064303 2 O py 10 -0.924399 1 C py + + Vector 120 Occ=0.000000D+00 E= 5.219514D+00 Symmetry=a1 + MO Center= 2.0D-18, -2.4D-13, -6.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.897285 1 C s 11 -2.234813 1 C pz + 95 -2.061643 3 H s 118 -2.061643 4 H s + 50 1.940337 2 O s 14 -1.451298 1 C pz + 57 -1.371314 2 O pz 94 -0.938272 3 H s + 117 -0.938272 4 H s 3 -0.933430 1 C s + + Vector 121 Occ=0.000000D+00 E= 5.723023D+00 Symmetry=a1 + MO Center= -1.0D-18, -2.0D-14, -6.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.510718 2 O s 11 -5.189947 1 C pz + 51 2.984503 2 O s 60 -2.825368 2 O pz + 94 -2.774100 3 H s 117 -2.774100 4 H s + 95 -2.733490 3 H s 118 -2.733490 4 H s + 14 -2.552326 1 C pz 101 2.264644 3 H py + + Vector 122 Occ=0.000000D+00 E= 5.927000D+00 Symmetry=b2 + MO Center= -6.4D-18, 6.1D-13, -2.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.103789 3 H s 117 -6.103789 4 H s + 10 -4.946246 1 C py 24 4.165092 1 C d -1 + 59 -3.690703 2 O py 102 2.785493 3 H pz + 125 -2.785493 4 H pz 95 2.212539 3 H s + 118 -2.212539 4 H s 101 -2.054551 3 H py + + Vector 123 Occ=0.000000D+00 E= 6.028823D+00 Symmetry=a1 + MO Center= -4.6D-18, -6.6D-13, 8.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 9.264242 2 O s 11 -8.154436 1 C pz + 94 -5.174477 3 H s 117 -5.174477 4 H s + 60 -5.061170 2 O pz 51 4.727527 2 O s + 14 -4.258797 1 C pz 57 -2.751833 2 O pz + 95 -2.432314 3 H s 118 -2.432314 4 H s + + Vector 124 Occ=0.000000D+00 E= 6.297564D+00 Symmetry=b2 + MO Center= 9.2D-17, -1.1D-14, 3.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -5.871667 3 H s 118 5.871667 4 H s + 10 5.607249 1 C py 13 5.412281 1 C py + 94 -5.356284 3 H s 117 5.356284 4 H s + 101 2.039434 3 H py 124 2.039434 4 H py + 24 -1.951126 1 C d -1 104 1.367962 3 H py + + Vector 125 Occ=0.000000D+00 E= 6.315079D+00 Symmetry=b1 + MO Center= 1.2D-18, -1.6D-15, 6.7D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.216897 2 O f 3 92 -0.675838 2 O f 3 + 46 0.421730 1 C f 3 100 -0.355949 3 H px + 123 -0.355949 4 H px 26 0.256990 1 C d 1 + 12 0.236977 1 C px 9 0.197944 1 C px + 58 0.125156 2 O px 44 0.114575 1 C f 1 + + Vector 126 Occ=0.000000D+00 E= 6.384234D+00 Symmetry=b2 + MO Center= 7.2D-18, 5.7D-14, -5.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.265897 1 C py 94 -9.391045 3 H s + 117 9.391045 4 H s 95 -8.358773 3 H s + 118 8.358773 4 H s 13 7.603629 1 C py + 101 4.176605 3 H py 124 4.176605 4 H py + 24 -3.349541 1 C d -1 102 -2.093113 3 H pz + + Vector 127 Occ=0.000000D+00 E= 6.655502D+00 Symmetry=a2 + MO Center= -5.1D-17, 3.5D-17, 6.7D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.272819 2 O f -2 87 -0.942894 2 O f -2 + 41 -0.850819 1 C f -2 74 0.737281 2 O d -2 + 23 -0.475575 1 C d -2 28 -0.388021 1 C d -2 + 34 0.329507 1 C f -2 103 0.230715 3 H px + 126 -0.230715 4 H px 100 -0.221539 3 H px + + Vector 128 Occ=0.000000D+00 E= 6.689626D+00 Symmetry=a1 + MO Center= -9.9D-18, 5.6D-15, 5.3D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.585895 2 O s 84 1.233323 2 O f 2 + 4 -1.167914 1 C s 11 -1.082057 1 C pz + 51 0.930777 2 O s 27 -0.873089 1 C d 2 + 91 -0.864784 2 O f 2 60 -0.685404 2 O pz + 78 0.575469 2 O d 2 45 -0.533347 1 C f 2 + + Vector 129 Occ=0.000000D+00 E= 6.866538D+00 Symmetry=b1 + MO Center= -2.0D-17, -5.5D-14, 5.5D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.304816 2 O f 1 58 1.161849 2 O px + 77 0.737218 2 O d 1 90 -0.721246 2 O f 1 + 26 0.653433 1 C d 1 37 -0.532142 1 C f 1 + 12 -0.517954 1 C px 21 -0.421078 1 C d 1 + 55 -0.365971 2 O px 44 0.323430 1 C f 1 + + Vector 130 Occ=0.000000D+00 E= 6.871939D+00 Symmetry=a2 + MO Center= -2.5D-17, 5.6D-14, 6.2D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.219819 2 O d -2 69 -0.992479 2 O d -2 + 41 0.443878 1 C f -2 28 -0.366691 1 C d -2 + 103 0.307085 3 H px 126 -0.307085 4 H px + 87 0.286284 2 O f -2 100 0.219223 3 H px + 123 -0.219223 4 H px 74 0.193137 2 O d -2 + + Vector 131 Occ=0.000000D+00 E= 6.904422D+00 Symmetry=a1 + MO Center= 1.5D-17, -1.6D-14, 6.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.913432 2 O s 11 -1.786978 1 C pz + 60 -1.713209 2 O pz 51 1.480937 2 O s + 68 -1.123195 2 O d 2 4 -1.072455 1 C s + 25 -1.046938 1 C d 0 5 -1.019874 1 C s + 94 -0.974487 3 H s 117 -0.974487 4 H s + + Vector 132 Occ=0.000000D+00 E= 7.152938D+00 Symmetry=a1 + MO Center= 1.1D-18, 6.8D-15, 5.3D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.704724 1 C s 50 3.397313 2 O s + 14 -3.166614 1 C pz 11 -2.931688 1 C pz + 95 -2.469050 3 H s 118 -2.469050 4 H s + 94 -2.207302 3 H s 117 -2.207302 4 H s + 51 2.096196 2 O s 57 -1.702076 2 O pz + + Vector 133 Occ=0.000000D+00 E= 7.273232D+00 Symmetry=b1 + MO Center= 1.5D-18, -5.4D-17, 6.6D-01, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.007847 2 O px 72 1.718093 2 O d 1 + 26 1.643689 1 C d 1 9 -1.378766 1 C px + 67 -1.275710 2 O d 1 55 0.658838 2 O px + 12 -0.593426 1 C px 77 0.591560 2 O d 1 + 90 -0.555315 2 O f 1 44 0.501953 1 C f 1 + + Vector 134 Occ=0.000000D+00 E= 7.426093D+00 Symmetry=b2 + MO Center= -5.3D-19, 1.2D-14, 5.6D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.972992 1 C py 59 -2.876210 2 O py + 10 2.286499 1 C py 95 -2.220659 3 H s + 118 2.220659 4 H s 70 2.190014 2 O d -1 + 24 1.581233 1 C d -1 56 -1.479626 2 O py + 35 1.460823 1 C f -1 42 1.279537 1 C f -1 + + Vector 135 Occ=0.000000D+00 E= 7.461839D+00 Symmetry=a1 + MO Center= -5.8D-18, 3.4D-14, 6.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.071352 2 O s 60 -2.735869 2 O pz + 11 -2.585231 1 C pz 71 1.655912 2 O d 0 + 51 1.267703 2 O s 66 -1.225623 2 O d 0 + 94 -1.160768 3 H s 117 -1.160768 4 H s + 14 -1.142415 1 C pz 4 -1.109603 1 C s + + Vector 136 Occ=0.000000D+00 E= 7.475270D+00 Symmetry=b2 + MO Center= -5.5D-19, -4.6D-14, 3.2D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.653509 1 C py 95 -2.867142 3 H s + 118 2.867142 4 H s 59 -2.349899 2 O py + 24 1.878571 1 C d -1 10 1.322495 1 C py + 75 1.105184 2 O d -1 35 -1.097421 1 C f -1 + 65 -0.933371 2 O d -1 81 0.898832 2 O f -1 + + Vector 137 Occ=0.000000D+00 E= 1.466592D+01 Symmetry=a1 + MO Center= -1.4D-20, -6.3D-15, 3.9D-01, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.542399 1 C s 48 -7.174728 2 O s + 47 -4.509569 2 O s 25 3.813996 1 C d 0 + 57 3.101203 2 O pz 49 2.497578 2 O s + 94 -2.449888 3 H s 117 -2.449888 4 H s + 3 -1.926092 1 C s 95 -1.891186 3 H s + + Vector 138 Occ=0.000000D+00 E= 1.627852D+01 Symmetry=a1 + MO Center= -2.4D-20, -1.1D-13, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.865460 1 C s 2 14.802898 1 C s + 1 8.040329 1 C s 94 -6.313453 3 H s + 117 -6.313453 4 H s 95 -6.183131 3 H s + 118 -6.183131 4 H s 60 5.397434 2 O pz + 50 -5.219472 2 O s 101 3.128046 3 H py + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-2.083895D+01 Symmetry=a1 + MO Center= 1.2D-30, -4.6D-18, 6.8D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.976205 2 O s 49 0.041788 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.151134D+01 Symmetry=a1 + MO Center= -2.5D-18, -5.9D-17, -5.3D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.978793 1 C s 3 0.042525 1 C s + + Vector 3 Occ=1.000000D+00 E=-1.571386D+00 Symmetry=a1 + MO Center= -2.5D-17, -7.9D-17, 3.0D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.452289 2 O s 2 0.270571 1 C s + 50 0.233386 2 O s 4 0.120001 1 C s + 49 0.117552 2 O s 57 -0.116494 2 O pz + 8 0.105620 1 C pz 54 -0.089389 2 O pz + 11 0.080817 1 C pz 3 0.056404 1 C s + + Vector 4 Occ=1.000000D+00 E=-1.018280D+00 Symmetry=a1 + MO Center= -3.8D-17, 3.6D-16, -3.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.415048 1 C s 48 -0.270124 2 O s + 4 0.258601 1 C s 50 -0.248443 2 O s + 57 -0.145463 2 O pz 54 -0.121622 2 O pz + 11 -0.100382 1 C pz 3 0.095138 1 C s + 94 0.092871 3 H s 117 0.092871 4 H s + + Vector 5 Occ=1.000000D+00 E=-7.936757D-01 Symmetry=b2 + MO Center= 4.1D-31, 9.3D-16, -6.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.385746 1 C py 7 0.271633 1 C py + 13 0.222915 1 C py 95 -0.129848 3 H s + 118 0.129848 4 H s 93 0.122960 3 H s + 116 -0.122960 4 H s 94 0.116351 3 H s + 117 -0.116351 4 H s 56 0.100154 2 O py + + Vector 6 Occ=1.000000D+00 E=-8.424922D-01 Symmetry=a1 + MO Center= -2.1D-15, -2.0D-16, 2.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.347064 2 O pz 54 0.283567 2 O pz + 11 -0.252627 1 C pz 50 0.227306 2 O s + 8 -0.215360 1 C pz 60 0.169369 2 O pz + 48 0.162391 2 O s 4 0.150290 1 C s + 14 -0.081609 1 C pz 94 0.080281 3 H s + + Vector 7 Occ=1.000000D+00 E=-7.407736D-01 Symmetry=b1 + MO Center= 2.4D-15, 1.4D-16, 3.1D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.377247 2 O px 52 0.291656 2 O px + 9 0.244274 1 C px 58 0.243221 2 O px + 6 0.178858 1 C px 12 0.081702 1 C px + 26 -0.042330 1 C d 1 72 0.033149 2 O d 1 + + Vector 8 Occ=1.000000D+00 E=-7.234930D-02 Symmetry=b1 + MO Center= -2.1D-17, -5.4D-18, -6.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.326996 1 C px 61 -0.184952 2 O px + 103 -0.172770 3 H px 126 -0.172770 4 H px + 9 -0.168509 1 C px 6 -0.119978 1 C px + 58 0.079696 2 O px 12 -0.050695 1 C px + 26 0.032684 1 C d 1 + + Vector 9 Occ=0.000000D+00 E=-1.187678D-02 Symmetry=a1 + MO Center= 3.7D-17, -5.3D-16, -1.1D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.705200 1 C s 5 1.537100 1 C s + 96 -1.076573 3 H s 119 -1.076573 4 H s + 95 -0.843778 3 H s 118 -0.843778 4 H s + 14 -0.419410 1 C pz 17 -0.372525 1 C pz + 94 -0.212322 3 H s 117 -0.212322 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.566894D-02 Symmetry=b2 + MO Center= 1.1D-30, 2.8D-15, -1.5D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 3.913483 3 H s 119 -3.913483 4 H s + 16 -1.576693 1 C py 95 1.067462 3 H s + 118 -1.067462 4 H s 13 -0.920890 1 C py + 62 0.406262 2 O py 105 0.263288 3 H pz + 128 -0.263288 4 H pz 104 -0.186010 3 H py + + Vector 11 Occ=0.000000D+00 E=-9.334183D-02 Symmetry=b2 + MO Center= -4.6D-16, -5.0D-16, 2.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 0.368258 2 O py 56 0.347667 2 O py + 53 0.269077 2 O py 62 0.219575 2 O py + 94 -0.137801 3 H s 117 0.137801 4 H s + 95 -0.099642 3 H s 118 0.099642 4 H s + 13 -0.095027 1 C py 93 -0.082154 3 H s + + Vector 12 Occ=0.000000D+00 E= 3.831408D-02 Symmetry=a1 + MO Center= -1.2D-16, 2.2D-15, -4.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.164653 2 O s 5 -2.145834 1 C s + 17 -1.589482 1 C pz 14 -1.102876 1 C pz + 50 0.751227 2 O s 4 -0.574343 1 C s + 95 -0.560636 3 H s 118 -0.560636 4 H s + 30 -0.406533 1 C d 0 63 -0.394108 2 O pz + + Vector 13 Occ=0.000000D+00 E=-4.931609D-02 Symmetry=b1 + MO Center= -1.8D-15, -2.9D-15, -4.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.379378 1 C px 12 0.380855 1 C px + 58 -0.280173 2 O px 61 -0.275371 2 O px + 55 -0.263561 2 O px 6 0.253694 1 C px + 15 0.251036 1 C px 52 -0.202421 2 O px + 103 0.058755 3 H px 126 0.058755 4 H px + + Vector 14 Occ=0.000000D+00 E= 9.886709D-02 Symmetry=a1 + MO Center= 8.1D-16, -2.0D-11, -1.6D+00, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.798401 1 C s 4 6.255158 1 C s + 95 -3.962474 3 H s 118 -3.962474 4 H s + 51 -2.705954 2 O s 96 -2.435078 3 H s + 119 -2.435078 4 H s 14 -1.086788 1 C pz + 104 0.916703 3 H py 127 -0.916703 4 H py + + Vector 15 Occ=0.000000D+00 E= 1.008683D-01 Symmetry=b2 + MO Center= 2.0D-15, 2.0D-11, -1.1D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 6.635909 3 H s 119 -6.635909 4 H s + 16 -4.999207 1 C py 95 4.868525 3 H s + 118 -4.868525 4 H s 13 -3.236427 1 C py + 29 0.866800 1 C d -1 104 -0.751361 3 H py + 127 -0.751361 4 H py 105 0.509807 3 H pz + + Vector 16 Occ=0.000000D+00 E= 1.254330D-01 Symmetry=a1 + MO Center= -1.5D-17, 4.5D-15, 5.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.949607 1 C s 51 -3.803300 2 O s + 63 2.655365 2 O pz 14 1.930290 1 C pz + 104 -1.021847 3 H py 127 1.021847 4 H py + 95 0.942524 3 H s 118 0.942524 4 H s + 96 -0.754269 3 H s 119 -0.754269 4 H s + + Vector 17 Occ=0.000000D+00 E= 1.667687D-01 Symmetry=b2 + MO Center= 3.0D-28, 4.4D-13, 2.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -3.289483 3 H s 119 3.289483 4 H s + 62 -3.179099 2 O py 16 3.128659 1 C py + 29 2.396520 1 C d -1 95 2.326854 3 H s + 118 -2.326854 4 H s 105 -0.974566 3 H pz + 128 0.974566 4 H pz 59 -0.694938 2 O py + + Vector 18 Occ=0.000000D+00 E= 1.555440D-01 Symmetry=b1 + MO Center= 9.7D-16, -1.7D-17, 6.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.731974 2 O px 15 -1.491320 1 C px + 31 0.809409 1 C d 1 12 -0.373592 1 C px + 103 -0.365946 3 H px 126 -0.365946 4 H px + 77 0.330534 2 O d 1 26 0.196014 1 C d 1 + 58 0.196023 2 O px 55 -0.119669 2 O px + + Vector 19 Occ=0.000000D+00 E= 1.533180D-01 Symmetry=a1 + MO Center= -1.3D-15, 6.2D-15, -4.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.019067 1 C s 51 -2.059374 2 O s + 63 1.211800 2 O pz 95 1.076518 3 H s + 118 1.076518 4 H s 50 -0.966647 2 O s + 5 -0.854788 1 C s 104 0.788983 3 H py + 127 -0.788983 4 H py 30 0.767249 1 C d 0 + + Vector 20 Occ=0.000000D+00 E= 1.949602D-01 Symmetry=a2 + MO Center= -2.0D-15, 3.4D-15, -1.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.208201 3 H px 126 -1.208201 4 H px + 23 -0.192401 1 C d -2 111 -0.158426 3 H d -2 + 134 -0.158426 4 H d -2 41 0.112835 1 C f -2 + 100 0.112642 3 H px 123 -0.112642 4 H px + 114 -0.080924 3 H d 1 137 0.080924 4 H d 1 + + Vector 21 Occ=0.000000D+00 E= 1.948579D-01 Symmetry=a1 + MO Center= -3.2D-16, -1.1D-13, -2.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.542671 2 O s 14 -2.829546 1 C pz + 17 -2.494461 1 C pz 5 -1.658567 1 C s + 95 -1.401567 3 H s 118 -1.401567 4 H s + 30 -1.244586 1 C d 0 50 1.064399 2 O s + 63 0.755577 2 O pz 4 -0.559945 1 C s + + Vector 22 Occ=0.000000D+00 E= 2.334283D-01 Symmetry=b2 + MO Center= -3.8D-16, 7.6D-14, -4.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.690181 1 C py 96 -3.386396 3 H s + 119 3.386396 4 H s 95 3.224729 3 H s + 118 -3.224729 4 H s 62 -3.063304 2 O py + 104 -1.814941 3 H py 127 -1.814941 4 H py + 105 1.766309 3 H pz 128 -1.766309 4 H pz + + Vector 23 Occ=0.000000D+00 E= 2.612742D-01 Symmetry=b1 + MO Center= 3.2D-16, -7.3D-16, -1.1D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.950425 1 C px 103 -2.313262 3 H px + 126 -2.313262 4 H px 15 1.573359 1 C px + 61 -0.606435 2 O px 31 0.544776 1 C d 1 + 9 0.378541 1 C px 58 -0.232365 2 O px + 111 0.226113 3 H d -2 134 -0.226113 4 H d -2 + + Vector 24 Occ=0.000000D+00 E= 2.900613D-01 Symmetry=b2 + MO Center= 1.3D-29, 5.1D-14, -8.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -6.126158 3 H s 118 6.126158 4 H s + 13 5.747449 1 C py 16 4.800801 1 C py + 96 -4.371805 3 H s 119 4.371805 4 H s + 105 -2.099710 3 H pz 128 2.099710 4 H pz + 29 -0.835661 1 C d -1 62 -0.760937 2 O py + + Vector 25 Occ=0.000000D+00 E= 2.856312D-01 Symmetry=a1 + MO Center= 3.4D-16, -2.1D-13, 3.3D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.655700 2 O s 5 -5.393273 1 C s + 95 -4.847800 3 H s 118 -4.847800 4 H s + 63 -3.766808 2 O pz 105 -3.614509 3 H pz + 128 -3.614509 4 H pz 30 -3.088705 1 C d 0 + 32 -2.821235 1 C d 2 14 -1.524333 1 C pz + + Vector 26 Occ=0.000000D+00 E= 3.096344D-01 Symmetry=a1 + MO Center= -8.2D-16, -7.5D-13, -8.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 12.040275 1 C s 4 7.945949 1 C s + 51 -7.672355 2 O s 95 -4.597849 3 H s + 118 -4.597849 4 H s 50 -1.669018 2 O s + 96 -1.606409 3 H s 119 -1.606409 4 H s + 32 -1.564609 1 C d 2 14 -1.526893 1 C pz + + Vector 27 Occ=0.000000D+00 E= 3.302110D-01 Symmetry=a1 + MO Center= 2.9D-14, 1.3D-11, -1.2D+00, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 19.152042 1 C s 95 -10.951418 3 H s + 118 -10.951418 4 H s 5 5.085430 1 C s + 14 -4.445855 1 C pz 104 3.644800 3 H py + 127 -3.644800 4 H py 51 2.676828 2 O s + 105 -2.506616 3 H pz 128 -2.506616 4 H pz + + Vector 28 Occ=0.000000D+00 E= 3.340117D-01 Symmetry=a2 + MO Center= 1.7D-14, -1.0D-12, -6.8D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -3.526062 3 H px 126 3.526062 4 H px + 28 3.424992 1 C d -2 23 0.298543 1 C d -2 + 111 0.257910 3 H d -2 134 0.257910 4 H d -2 + 114 0.207489 3 H d 1 137 -0.207489 4 H d 1 + 100 -0.204717 3 H px 123 0.204717 4 H px + + Vector 29 Occ=0.000000D+00 E= 3.472344D-01 Symmetry=b2 + MO Center= -2.0D-14, -1.3D-11, -1.1D+00, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 24.730255 3 H s 118 -24.730255 4 H s + 13 -14.773713 1 C py 104 -7.756910 3 H py + 127 -7.756910 4 H py 29 3.163378 1 C d -1 + 105 2.784025 3 H pz 128 -2.784025 4 H pz + 94 1.715880 3 H s 117 -1.715880 4 H s + + Vector 30 Occ=0.000000D+00 E= 3.591867D-01 Symmetry=b1 + MO Center= -1.3D-14, 1.2D-12, -3.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.906276 1 C d 1 61 2.130753 2 O px + 58 1.762378 2 O px 103 -1.348131 3 H px + 126 -1.348131 4 H px 77 0.576074 2 O d 1 + 26 0.473179 1 C d 1 15 -0.469355 1 C px + 44 0.266278 1 C f 1 12 -0.260126 1 C px + + Vector 31 Occ=0.000000D+00 E= 4.111130D-01 Symmetry=a1 + MO Center= -9.6D-17, 7.8D-13, -9.6D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.021011 1 C s 95 -5.088272 3 H s + 118 -5.088272 4 H s 14 4.787458 1 C pz + 105 -4.753855 3 H pz 128 -4.753855 4 H pz + 30 -4.508021 1 C d 0 5 3.579831 1 C s + 32 -3.022789 1 C d 2 60 2.030490 2 O pz + + Vector 32 Occ=0.000000D+00 E= 4.472911D-01 Symmetry=b2 + MO Center= 2.9D-15, -1.1D-12, -5.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.065538 1 C d -1 95 3.318283 3 H s + 118 -3.318283 4 H s 105 -2.708987 3 H pz + 128 2.708987 4 H pz 59 -1.781245 2 O py + 62 -1.686117 2 O py 96 -0.810643 3 H s + 119 0.810643 4 H s 24 0.688310 1 C d -1 + + Vector 33 Occ=0.000000D+00 E= 4.807741D-01 Symmetry=b1 + MO Center= -1.4D-14, -8.6D-14, -7.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 6.133704 1 C px 103 -2.134081 3 H px + 126 -2.134081 4 H px 58 -1.516232 2 O px + 61 -1.036775 2 O px 77 -0.985695 2 O d 1 + 15 0.513239 1 C px 31 0.412444 1 C d 1 + 26 -0.365850 1 C d 1 44 -0.335312 1 C f 1 + + Vector 34 Occ=0.000000D+00 E= 4.785967D-01 Symmetry=a1 + MO Center= 1.9D-16, 1.8D-13, -6.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 9.464806 2 O s 95 -6.313738 3 H s + 118 -6.313738 4 H s 14 -5.380298 1 C pz + 30 -5.130252 1 C d 0 50 4.760905 2 O s + 105 -2.772557 3 H pz 128 -2.772557 4 H pz + 32 -2.136084 1 C d 2 94 1.446865 3 H s + + Vector 35 Occ=0.000000D+00 E= 5.731535D-01 Symmetry=a1 + MO Center= -1.9D-16, 2.0D-12, 2.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.099604 1 C s 95 -4.949302 3 H s + 118 -4.949302 4 H s 30 -3.952581 1 C d 0 + 105 -2.422581 3 H pz 128 -2.422581 4 H pz + 32 -2.210598 1 C d 2 14 -2.127001 1 C pz + 60 1.935338 2 O pz 51 1.820169 2 O s + + Vector 36 Occ=0.000000D+00 E= 5.904648D-01 Symmetry=b2 + MO Center= 7.1D-16, -2.1D-12, -3.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -10.368281 3 H s 118 10.368281 4 H s + 13 10.283562 1 C py 59 -3.788901 2 O py + 16 3.761750 1 C py 62 -3.041656 2 O py + 96 -2.943189 3 H s 119 2.943189 4 H s + 104 2.299417 3 H py 127 2.299417 4 H py + + Vector 37 Occ=0.000000D+00 E= 6.073597D-01 Symmetry=a1 + MO Center= 3.6D-16, -3.1D-12, -6.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 9.689783 2 O s 95 -5.727637 3 H s + 118 -5.727637 4 H s 14 -5.374030 1 C pz + 30 -4.811901 1 C d 0 4 4.671714 1 C s + 5 -3.987528 1 C s 105 -3.229801 3 H pz + 128 -3.229801 4 H pz 50 2.835699 2 O s + + Vector 38 Occ=0.000000D+00 E= 6.886323D-01 Symmetry=b2 + MO Center= -4.9D-16, 9.2D-13, -5.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 29.053969 3 H s 118 -29.053969 4 H s + 13 -26.207568 1 C py 104 -4.962211 3 H py + 127 -4.962211 4 H py 105 4.287776 3 H pz + 128 -4.287776 4 H pz 29 3.647533 1 C d -1 + 16 -2.975917 1 C py 96 2.567719 3 H s + + Vector 39 Occ=0.000000D+00 E= 7.250168D-01 Symmetry=a2 + MO Center= -6.9D-17, 2.6D-13, -3.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.785004 1 C d -2 74 -1.113910 2 O d -2 + 23 -1.022155 1 C d -2 111 -0.647889 3 H d -2 + 134 -0.647889 4 H d -2 41 0.581064 1 C f -2 + 103 -0.447383 3 H px 126 0.447383 4 H px + 100 0.202856 3 H px 123 -0.202856 4 H px + + Vector 40 Occ=0.000000D+00 E= 7.202026D-01 Symmetry=b1 + MO Center= 3.7D-15, 2.1D-13, 8.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.724476 2 O px 77 1.514268 2 O d 1 + 31 1.394304 1 C d 1 103 -0.657406 3 H px + 126 -0.657406 4 H px 15 -0.653105 1 C px + 9 -0.534816 1 C px 58 0.440470 2 O px + 26 0.429127 1 C d 1 111 0.391473 3 H d -2 + + Vector 41 Occ=0.000000D+00 E= 7.691217D-01 Symmetry=a1 + MO Center= -2.7D-17, 6.4D-13, -9.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 34.772304 1 C s 95 -15.347112 3 H s + 118 -15.347112 4 H s 5 10.646898 1 C s + 14 -8.140631 1 C pz 94 -4.585741 3 H s + 117 -4.585741 4 H s 51 -4.116466 2 O s + 50 -4.045017 2 O s 60 3.419892 2 O pz + + Vector 42 Occ=0.000000D+00 E= 7.409852D-01 Symmetry=a1 + MO Center= -3.3D-15, -4.9D-15, 2.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.361466 1 C s 51 -5.070786 2 O s + 32 3.151431 1 C d 2 30 3.111308 1 C d 0 + 50 -3.016931 2 O s 104 2.697876 3 H py + 127 -2.697876 4 H py 78 -1.510970 2 O d 2 + 5 1.228415 1 C s 60 1.174291 2 O pz + + Vector 43 Occ=0.000000D+00 E= 7.747854D-01 Symmetry=a2 + MO Center= -3.5D-15, -4.6D-13, -1.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -2.607952 3 H px 126 2.607952 4 H px + 28 2.455995 1 C d -2 74 -1.338514 2 O d -2 + 23 0.921670 1 C d -2 111 0.528110 3 H d -2 + 134 0.528110 4 H d -2 114 0.367591 3 H d 1 + 137 -0.367591 4 H d 1 41 -0.113623 1 C f -2 + + Vector 44 Occ=0.000000D+00 E= 7.841592D-01 Symmetry=b2 + MO Center= 2.6D-15, -2.5D-12, -4.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.499907 1 C py 75 1.858761 2 O d -1 + 95 -1.646784 3 H s 118 1.646784 4 H s + 59 -1.560279 2 O py 24 1.390673 1 C d -1 + 104 0.861861 3 H py 127 0.861861 4 H py + 101 -0.634844 3 H py 124 -0.634844 4 H py + + Vector 45 Occ=0.000000D+00 E= 8.475100D-01 Symmetry=b2 + MO Center= 1.2D-15, 7.4D-12, -1.0D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 20.686668 3 H s 118 -20.686668 4 H s + 13 -16.192805 1 C py 104 -6.139787 3 H py + 127 -6.139787 4 H py 59 3.238061 2 O py + 94 3.056094 3 H s 117 -3.056094 4 H s + 42 -2.187299 1 C f -1 29 2.171505 1 C d -1 + + Vector 46 Occ=0.000000D+00 E= 8.541745D-01 Symmetry=b1 + MO Center= 1.0D-14, -1.2D-13, -1.1D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.879128 1 C px 103 -1.840975 3 H px + 126 -1.840975 4 H px 26 1.004644 1 C d 1 + 111 0.844246 3 H d -2 134 -0.844246 4 H d -2 + 15 0.711880 1 C px 46 0.571525 1 C f 3 + 9 0.546653 1 C px 114 0.462337 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 8.533268D-01 Symmetry=a1 + MO Center= -8.4D-15, -8.7D-13, -6.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 16.786948 1 C s 95 -9.270423 3 H s + 118 -9.270423 4 H s 51 7.035417 2 O s + 94 -3.924497 3 H s 117 -3.924497 4 H s + 14 -3.863987 1 C pz 105 -3.416545 3 H pz + 128 -3.416545 4 H pz 60 -2.711340 2 O pz + + Vector 48 Occ=0.000000D+00 E= 8.957598D-01 Symmetry=b1 + MO Center= -3.3D-16, 8.0D-13, -6.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.746655 1 C px 77 -1.547187 2 O d 1 + 58 -1.439082 2 O px 31 1.248282 1 C d 1 + 114 -1.088390 3 H d 1 137 -1.088390 4 H d 1 + 26 -0.669219 1 C d 1 103 -0.638951 3 H px + 126 -0.638951 4 H px 44 -0.597794 1 C f 1 + + Vector 49 Occ=0.000000D+00 E= 9.196911D-01 Symmetry=a1 + MO Center= -2.2D-15, 7.5D-13, -8.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.990537 2 O s 60 -3.369468 2 O pz + 50 2.840466 2 O s 4 -2.216201 1 C s + 30 1.683510 1 C d 0 63 -1.528810 2 O pz + 5 -1.482607 1 C s 14 -1.487339 1 C pz + 11 -1.331502 1 C pz 95 -1.311505 3 H s + + Vector 50 Occ=0.000000D+00 E= 9.279754D-01 Symmetry=a2 + MO Center= -1.8D-15, -8.9D-13, -8.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.956822 3 H px 126 -1.956822 4 H px + 28 -1.700635 1 C d -2 114 -1.018440 3 H d 1 + 137 1.018440 4 H d 1 41 0.617790 1 C f -2 + 100 0.597210 3 H px 123 -0.597210 4 H px + 74 -0.495810 2 O d -2 23 -0.489444 1 C d -2 + + Vector 51 Occ=0.000000D+00 E= 9.494920D-01 Symmetry=b2 + MO Center= 1.4D-15, -7.1D-12, -1.3D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.100860 1 C py 59 -3.563139 2 O py + 10 -2.337390 1 C py 104 -2.022811 3 H py + 127 -2.022811 4 H py 94 1.721091 3 H s + 117 -1.721091 4 H s 24 1.706193 1 C d -1 + 95 1.567275 3 H s 118 -1.567275 4 H s + + Vector 52 Occ=0.000000D+00 E= 9.092984D-01 Symmetry=a1 + MO Center= 8.5D-16, 9.0D-13, 3.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.941509 1 C s 51 -7.454264 2 O s + 14 6.791871 1 C pz 50 -6.436392 2 O s + 5 4.825265 1 C s 60 2.723153 2 O pz + 95 -2.500797 3 H s 118 -2.500797 4 H s + 94 -2.037363 3 H s 117 -2.037363 4 H s + + Vector 53 Occ=0.000000D+00 E= 9.843302D-01 Symmetry=a1 + MO Center= -1.6D-15, 4.9D-12, -8.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.573668 1 C s 94 -3.687050 3 H s + 117 -3.687050 4 H s 95 -3.131796 3 H s + 118 -3.131796 4 H s 50 -2.366879 2 O s + 27 -1.393747 1 C d 2 43 1.317952 1 C f 0 + 115 -1.269851 3 H d 2 138 -1.269851 4 H d 2 + + Vector 54 Occ=0.000000D+00 E= 9.629888D-01 Symmetry=b1 + MO Center= -3.3D-16, -9.1D-14, -2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.101892 2 O px 31 2.120533 1 C d 1 + 77 1.351596 2 O d 1 103 -1.191749 3 H px + 126 -1.191749 4 H px 26 1.077516 1 C d 1 + 44 1.014332 1 C f 1 61 0.741269 2 O px + 46 0.535531 1 C f 3 55 -0.534330 2 O px + + Vector 55 Occ=0.000000D+00 E= 1.010334D+00 Symmetry=a2 + MO Center= 8.4D-15, 7.4D-14, -1.0D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 1.334580 3 H d -2 134 1.334580 4 H d -2 + 41 -0.798710 1 C f -2 100 -0.731491 3 H px + 123 0.731491 4 H px 74 0.552838 2 O d -2 + 103 -0.523068 3 H px 126 0.523068 4 H px + 114 -0.295770 3 H d 1 137 0.295770 4 H d 1 + + Vector 56 Occ=0.000000D+00 E= 1.017528D+00 Symmetry=b2 + MO Center= -8.4D-15, -3.2D-13, -4.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 9.115197 3 H s 118 -9.115197 4 H s + 13 -6.875914 1 C py 29 4.886242 1 C d -1 + 94 2.099803 3 H s 117 -2.099803 4 H s + 104 -1.588745 3 H py 127 -1.588745 4 H py + 105 -1.372799 3 H pz 128 1.372799 4 H pz + + Vector 57 Occ=0.000000D+00 E= 1.149523D+00 Symmetry=b1 + MO Center= -2.5D-13, 2.3D-13, -7.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.591859 1 C px 58 -1.620465 2 O px + 9 1.369739 1 C px 77 -1.055807 2 O d 1 + 103 -0.771483 3 H px 126 -0.771483 4 H px + 26 -0.713988 1 C d 1 111 0.706744 3 H d -2 + 134 -0.706744 4 H d -2 46 -0.661056 1 C f 3 + + Vector 58 Occ=0.000000D+00 E= 1.155507D+00 Symmetry=a1 + MO Center= 2.5D-13, -2.8D-13, -3.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 5.091381 1 C d 0 60 -4.522088 2 O pz + 95 3.721796 3 H s 118 3.721796 4 H s + 11 -3.436348 1 C pz 105 3.251197 3 H pz + 128 3.251197 4 H pz 32 2.745040 1 C d 2 + 94 -2.707531 3 H s 117 -2.707531 4 H s + + Vector 59 Occ=0.000000D+00 E= 1.205568D+00 Symmetry=b2 + MO Center= -8.1D-17, -5.7D-13, -1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 11.570337 1 C py 95 -8.796511 3 H s + 118 8.796511 4 H s 59 -7.073204 2 O py + 75 3.204653 2 O d -1 24 2.552508 1 C d -1 + 105 -2.178165 3 H pz 128 2.178165 4 H pz + 42 1.730927 1 C f -1 104 1.505519 3 H py + + Vector 60 Occ=0.000000D+00 E= 1.267834D+00 Symmetry=a1 + MO Center= -8.4D-17, 1.1D-13, -8.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.685066 1 C s 50 -3.636806 2 O s + 51 -3.040252 2 O s 5 2.666309 1 C s + 60 1.386310 2 O pz 95 -1.185822 3 H s + 118 -1.185822 4 H s 105 1.141592 3 H pz + 128 1.141592 4 H pz 43 1.120308 1 C f 0 + + Vector 61 Occ=0.000000D+00 E= 1.274037D+00 Symmetry=b1 + MO Center= 6.7D-17, -1.4D-14, -5.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.049446 1 C px 58 -3.683583 2 O px + 77 -1.888732 2 O d 1 26 -1.742173 1 C d 1 + 9 1.303199 1 C px 46 1.242546 1 C f 3 + 61 -1.016355 2 O px 100 -0.904496 3 H px + 103 -0.902284 3 H px 123 -0.904496 4 H px + + Vector 62 Occ=0.000000D+00 E= 1.332964D+00 Symmetry=a1 + MO Center= -2.9D-17, -4.0D-13, -2.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 7.432601 2 O s 14 -6.381561 1 C pz + 51 6.144687 2 O s 95 -4.731632 3 H s + 118 -4.731632 4 H s 4 -2.499639 1 C s + 60 -2.219758 2 O pz 43 -2.035916 1 C f 0 + 30 -1.820561 1 C d 0 63 -1.513487 2 O pz + + Vector 63 Occ=0.000000D+00 E= 1.368535D+00 Symmetry=b2 + MO Center= -1.3D-16, -1.1D-13, -4.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 12.100975 1 C py 95 -11.699597 3 H s + 118 11.699597 4 H s 59 -5.675575 2 O py + 104 3.199635 3 H py 127 3.199635 4 H py + 75 2.424708 2 O d -1 105 -1.789375 3 H pz + 128 1.789375 4 H pz 24 1.453672 1 C d -1 + + Vector 64 Occ=0.000000D+00 E= 1.405024D+00 Symmetry=a2 + MO Center= -9.9D-17, -3.2D-15, -5.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.210415 1 C f -2 28 1.789597 1 C d -2 + 103 -1.692358 3 H px 126 1.692358 4 H px + 74 -1.583663 2 O d -2 114 1.121258 3 H d 1 + 137 -1.121258 4 H d 1 23 0.845098 1 C d -2 + 100 0.371853 3 H px 123 -0.371853 4 H px + + Vector 65 Occ=0.000000D+00 E= 1.459039D+00 Symmetry=b2 + MO Center= -2.8D-17, -1.4D-12, -5.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 26.193062 1 C py 95 -25.918982 3 H s + 118 25.918982 4 H s 94 -6.187628 3 H s + 117 6.187628 4 H s 104 4.438908 3 H py + 127 4.438908 4 H py 105 -3.681934 3 H pz + 128 3.681934 4 H pz 29 -3.322751 1 C d -1 + + Vector 66 Occ=0.000000D+00 E= 1.475778D+00 Symmetry=a1 + MO Center= 1.6D-17, 3.8D-12, -4.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 19.487801 1 C s 14 -11.202440 1 C pz + 95 -10.464480 3 H s 118 -10.464480 4 H s + 51 4.520013 2 O s 30 -4.173048 1 C d 0 + 60 4.186365 2 O pz 94 -4.010114 3 H s + 117 -4.010114 4 H s 32 -2.623694 1 C d 2 + + Vector 67 Occ=0.000000D+00 E= 1.519029D+00 Symmetry=b1 + MO Center= 6.2D-17, 1.4D-14, -6.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.165946 1 C px 44 -1.882418 1 C f 1 + 31 1.374166 1 C d 1 26 1.362863 1 C d 1 + 103 -1.266922 3 H px 126 -1.266922 4 H px + 111 1.240977 3 H d -2 134 -1.240977 4 H d -2 + 114 -0.720892 3 H d 1 137 -0.720892 4 H d 1 + + Vector 68 Occ=0.000000D+00 E= 1.585498D+00 Symmetry=a1 + MO Center= -1.1D-16, -6.3D-13, -4.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 36.401734 1 C s 95 -9.877063 3 H s + 118 -9.877063 4 H s 50 -9.680992 2 O s + 94 -9.404233 3 H s 117 -9.404233 4 H s + 5 6.262344 1 C s 51 -4.875919 2 O s + 27 -4.687085 1 C d 2 60 2.804271 2 O pz + + Vector 69 Occ=0.000000D+00 E= 1.605703D+00 Symmetry=b2 + MO Center= -6.7D-17, -7.5D-13, -5.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -5.893801 3 H s 118 5.893801 4 H s + 13 5.406043 1 C py 24 -3.268542 1 C d -1 + 94 -3.083788 3 H s 117 3.083788 4 H s + 29 -2.699276 1 C d -1 104 1.281982 3 H py + 127 1.281982 4 H py 62 0.977966 2 O py + + Vector 70 Occ=0.000000D+00 E= 1.696496D+00 Symmetry=b1 + MO Center= -2.9D-16, 6.9D-13, -3.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.876061 2 O px 26 2.746002 1 C d 1 + 100 -1.957181 3 H px 123 -1.957181 4 H px + 77 1.649627 2 O d 1 44 1.424005 1 C f 1 + 46 1.341577 1 C f 3 103 -1.046626 3 H px + 126 -1.046626 4 H px 114 0.992985 3 H d 1 + + Vector 71 Occ=0.000000D+00 E= 1.839500D+00 Symmetry=b2 + MO Center= 6.4D-16, 1.8D-13, -7.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.224199 3 H s 117 -7.224199 4 H s + 95 6.413434 3 H s 118 -6.413434 4 H s + 10 -6.142177 1 C py 24 5.609451 1 C d -1 + 101 -4.922867 3 H py 124 -4.922867 4 H py + 104 -2.662101 3 H py 127 -2.662101 4 H py + + Vector 72 Occ=0.000000D+00 E= 1.896776D+00 Symmetry=a2 + MO Center= -7.0D-16, -7.8D-13, -9.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 3.627519 1 C d -2 100 -3.453526 3 H px + 123 3.453526 4 H px 41 -2.356043 1 C f -2 + 111 1.422463 3 H d -2 134 1.422463 4 H d -2 + 103 -1.414895 3 H px 126 1.414895 4 H px + 28 0.731191 1 C d -2 74 0.576019 2 O d -2 + + Vector 73 Occ=0.000000D+00 E= 1.910001D+00 Symmetry=a1 + MO Center= -4.9D-17, 1.2D-12, -7.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.023199 2 O s 50 4.194915 2 O s + 4 -4.129606 1 C s 30 -3.368057 1 C d 0 + 5 -3.139581 1 C s 25 -3.107268 1 C d 0 + 104 -2.151221 3 H py 127 2.151221 4 H py + 32 -2.056637 1 C d 2 105 -1.988894 3 H pz + + Vector 74 Occ=0.000000D+00 E= 1.969485D+00 Symmetry=a1 + MO Center= 2.4D-17, -1.5D-12, -6.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.932653 1 C s 95 -8.072131 3 H s + 118 -8.072131 4 H s 50 6.616247 2 O s + 94 -5.766853 3 H s 117 -5.766853 4 H s + 51 4.873612 2 O s 14 -4.255689 1 C pz + 11 -4.080036 1 C pz 25 -3.438047 1 C d 0 + + Vector 75 Occ=0.000000D+00 E= 2.060074D+00 Symmetry=b2 + MO Center= 4.6D-17, 1.5D-14, -4.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 15.326256 1 C py 95 -13.809084 3 H s + 118 13.809084 4 H s 59 -6.680935 2 O py + 42 5.583224 1 C f -1 102 3.920567 3 H pz + 125 -3.920567 4 H pz 104 3.139492 3 H py + 127 3.139492 4 H py 75 2.303147 2 O d -1 + + Vector 76 Occ=0.000000D+00 E= 2.119594D+00 Symmetry=b1 + MO Center= 4.4D-18, -1.8D-14, 5.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.063958 2 O f 3 46 -0.873110 1 C f 3 + 9 0.488370 1 C px 77 -0.482304 2 O d 1 + 72 0.415447 2 O d 1 100 0.394177 3 H px + 123 0.394177 4 H px 111 0.255294 3 H d -2 + 134 -0.255294 4 H d -2 6 -0.247559 1 C px + + Vector 77 Occ=0.000000D+00 E= 2.168826D+00 Symmetry=b2 + MO Center= 4.9D-15, 7.9D-13, 5.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.242842 1 C py 42 3.977578 1 C f -1 + 59 -3.880622 2 O py 95 -3.026463 3 H s + 118 3.026463 4 H s 102 2.878781 3 H pz + 125 -2.878781 4 H pz 40 1.646538 1 C f -3 + 101 1.436748 3 H py 124 1.436748 4 H py + + Vector 78 Occ=0.000000D+00 E= 2.186833D+00 Symmetry=a1 + MO Center= 1.0D-18, -9.4D-13, 2.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.033036 1 C s 94 -2.700091 3 H s + 117 -2.700091 4 H s 60 -2.243021 2 O pz + 11 -1.835972 1 C pz 95 -1.663766 3 H s + 118 -1.663766 4 H s 27 -1.493964 1 C d 2 + 102 -1.330699 3 H pz 125 -1.330699 4 H pz + + Vector 79 Occ=0.000000D+00 E= 2.184005D+00 Symmetry=a2 + MO Center= -4.8D-15, -3.8D-15, 6.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.271057 2 O d -2 28 1.011711 1 C d -2 + 74 -0.954634 2 O d -2 103 -0.739695 3 H px + 126 0.739695 4 H px 87 0.367162 2 O f -2 + 41 -0.333312 1 C f -2 114 -0.126094 3 H d 1 + 137 0.126094 4 H d 1 34 0.119231 1 C f -2 + + Vector 80 Occ=0.000000D+00 E= 2.330513D+00 Symmetry=b1 + MO Center= -3.7D-17, 1.0D-14, 7.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.144407 1 C px 44 1.088410 1 C f 1 + 12 0.998494 1 C px 90 1.000292 2 O f 1 + 46 0.924372 1 C f 3 100 -0.877040 3 H px + 123 -0.877040 4 H px 77 -0.861821 2 O d 1 + 72 0.823531 2 O d 1 26 0.802895 1 C d 1 + + Vector 81 Occ=0.000000D+00 E= 2.330220D+00 Symmetry=a1 + MO Center= -1.6D-17, 2.6D-13, 9.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.292073 2 O s 14 -4.691444 1 C pz + 51 4.445139 2 O s 4 -3.731272 1 C s + 25 -2.173927 1 C d 0 5 -1.731603 1 C s + 95 -1.613387 3 H s 118 -1.613387 4 H s + 30 -1.534311 1 C d 0 76 -1.508726 2 O d 0 + + Vector 82 Occ=0.000000D+00 E= 2.405068D+00 Symmetry=b2 + MO Center= 5.7D-17, -5.4D-13, 5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.261676 3 H s 95 -4.272324 3 H s + 117 4.261676 4 H s 118 4.272324 4 H s + 10 4.171863 1 C py 13 2.475138 1 C py + 29 -2.474056 1 C d -1 24 -2.326677 1 C d -1 + 42 -2.218904 1 C f -1 59 1.906303 2 O py + + Vector 83 Occ=0.000000D+00 E= 2.442173D+00 Symmetry=a1 + MO Center= -1.5D-17, 4.8D-14, 2.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.584032 1 C s 95 -2.512406 3 H s + 118 -2.512406 4 H s 94 -2.036021 3 H s + 117 -2.036021 4 H s 25 1.787844 1 C d 0 + 50 -1.717251 2 O s 43 1.233982 1 C f 0 + 32 -1.179914 1 C d 2 91 -1.091272 2 O f 2 + + Vector 84 Occ=0.000000D+00 E= 2.557630D+00 Symmetry=b1 + MO Center= 2.9D-18, -1.8D-14, -6.6D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.360058 2 O px 26 3.308351 1 C d 1 + 77 1.569338 2 O d 1 100 -1.342894 3 H px + 123 -1.342894 4 H px 90 -1.233827 2 O f 1 + 72 1.079784 2 O d 1 46 0.938795 1 C f 3 + 103 -0.779067 3 H px 126 -0.779067 4 H px + + Vector 85 Occ=0.000000D+00 E= 2.618639D+00 Symmetry=a2 + MO Center= -1.3D-17, -1.0D-14, 4.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.946531 1 C f -2 87 1.669347 2 O f -2 + 74 -1.424835 2 O d -2 23 1.390506 1 C d -2 + 28 0.843016 1 C d -2 103 -0.632288 3 H px + 126 0.632288 4 H px 114 0.618149 3 H d 1 + 137 -0.618149 4 H d 1 69 -0.465167 2 O d -2 + + Vector 86 Occ=0.000000D+00 E= 2.658308D+00 Symmetry=a1 + MO Center= -1.4D-17, 4.0D-13, -2.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -6.061996 2 O s 11 5.745782 1 C pz + 14 5.063814 1 C pz 60 4.865898 2 O pz + 51 -4.684901 2 O s 94 3.988871 3 H s + 117 3.988871 4 H s 95 1.917227 3 H s + 118 1.917227 4 H s 101 -1.781041 3 H py + + Vector 87 Occ=0.000000D+00 E= 2.760457D+00 Symmetry=b2 + MO Center= 6.8D-17, 2.9D-12, 1.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.660375 3 H s 117 -5.660375 4 H s + 24 5.531592 1 C d -1 59 -4.835707 2 O py + 95 3.971107 3 H s 118 -3.971107 4 H s + 29 2.958122 1 C d -1 75 2.280654 2 O d -1 + 101 -1.879924 3 H py 124 -1.879924 4 H py + + Vector 88 Occ=0.000000D+00 E= 2.755143D+00 Symmetry=a1 + MO Center= 1.5D-17, -3.6D-12, 3.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 7.822998 2 O s 11 -6.110378 1 C pz + 60 -5.863399 2 O pz 51 4.281433 2 O s + 94 -3.926656 3 H s 117 -3.926656 4 H s + 27 -3.154166 1 C d 2 25 -2.996517 1 C d 0 + 14 -2.606328 1 C pz 102 -2.219066 3 H pz + + Vector 89 Occ=0.000000D+00 E= 2.917616D+00 Symmetry=b2 + MO Center= 4.2D-16, 8.9D-14, -3.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -3.585784 2 O py 13 3.555319 1 C py + 24 3.338345 1 C d -1 95 -3.128186 3 H s + 118 3.128186 4 H s 10 2.359846 1 C py + 75 1.504563 2 O d -1 105 -1.254715 3 H pz + 128 1.254715 4 H pz 70 1.202359 2 O d -1 + + Vector 90 Occ=0.000000D+00 E= 2.922370D+00 Symmetry=b1 + MO Center= -1.2D-17, 1.9D-14, -2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.825941 2 O px 9 -4.110242 1 C px + 12 -3.621198 1 C px 26 2.568402 1 C d 1 + 77 2.324510 2 O d 1 6 1.102053 1 C px + 44 1.050525 1 C f 1 90 -1.008643 2 O f 1 + 72 0.989116 2 O d 1 31 0.835303 1 C d 1 + + Vector 91 Occ=0.000000D+00 E= 2.997247D+00 Symmetry=a1 + MO Center= 6.9D-18, 2.9D-13, -7.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.805065 1 C s 60 3.409920 2 O pz + 95 -2.787524 3 H s 118 -2.787524 4 H s + 50 -2.717771 2 O s 11 2.307040 1 C pz + 43 -1.528409 1 C f 0 5 1.488392 1 C s + 30 -1.483159 1 C d 0 2 1.339956 1 C s + + Vector 92 Occ=0.000000D+00 E= 3.034812D+00 Symmetry=a2 + MO Center= -8.7D-17, -3.3D-14, -7.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.270857 1 C d -2 18 -0.933519 1 C d -2 + 28 -0.387850 1 C d -2 41 -0.360605 1 C f -2 + 100 -0.297137 3 H px 123 0.297137 4 H px + 97 -0.270491 3 H px 120 0.270491 4 H px + 106 0.226758 3 H d -2 129 0.226758 4 H d -2 + + Vector 93 Occ=0.000000D+00 E= 3.257525D+00 Symmetry=b1 + MO Center= 9.7D-18, 3.6D-14, -6.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.729057 1 C f 3 12 0.653477 1 C px + 100 -0.561452 3 H px 123 -0.561452 4 H px + 9 0.553887 1 C px 21 0.484879 1 C d 1 + 37 -0.465783 1 C f 1 90 -0.442701 2 O f 1 + 111 0.404855 3 H d -2 134 -0.404855 4 H d -2 + + Vector 94 Occ=0.000000D+00 E= 3.287107D+00 Symmetry=a1 + MO Center= 5.2D-18, 5.0D-14, -4.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.445602 1 C s 11 -2.515196 1 C pz + 94 -2.166107 3 H s 117 -2.166107 4 H s + 14 -2.120556 1 C pz 50 1.666560 2 O s + 95 -1.652131 3 H s 118 -1.652131 4 H s + 60 -1.452090 2 O pz 51 1.271310 2 O s + + Vector 95 Occ=0.000000D+00 E= 3.382572D+00 Symmetry=b1 + MO Center= -1.7D-18, -1.2D-13, -7.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.716814 1 C d 1 39 0.715562 1 C f 3 + 37 0.703183 1 C f 1 58 0.705935 2 O px + 100 -0.562821 3 H px 123 -0.562821 4 H px + 21 -0.537455 1 C d 1 44 -0.501062 1 C f 1 + 77 0.467959 2 O d 1 111 0.444631 3 H d -2 + + Vector 96 Occ=0.000000D+00 E= 3.418307D+00 Symmetry=b2 + MO Center= 9.9D-17, 6.2D-14, -6.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.212439 1 C py 95 -7.163465 3 H s + 118 7.163465 4 H s 94 -4.582252 3 H s + 117 4.582252 4 H s 10 3.562425 1 C py + 24 -3.214796 1 C d -1 29 -1.841176 1 C d -1 + 102 -1.383535 3 H pz 125 1.383535 4 H pz + + Vector 97 Occ=0.000000D+00 E= 3.470360D+00 Symmetry=a2 + MO Center= 2.7D-15, 9.5D-14, -6.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.384031 1 C d -2 34 -1.007253 1 C f -2 + 100 -0.958069 3 H px 123 0.958069 4 H px + 111 0.576017 3 H d -2 134 0.576017 4 H d -2 + 18 -0.473825 1 C d -2 109 0.372960 3 H d 1 + 132 -0.372960 4 H d 1 103 -0.291677 3 H px + + Vector 98 Occ=0.000000D+00 E= 3.508424D+00 Symmetry=a1 + MO Center= 3.6D-17, -2.9D-12, -7.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 18.119253 1 C s 95 -5.871421 3 H s + 118 -5.871421 4 H s 94 -4.592886 3 H s + 117 -4.592886 4 H s 14 -3.942440 1 C pz + 27 -3.261238 1 C d 2 50 -3.163837 2 O s + 60 2.655628 2 O pz 5 2.127813 1 C s + + Vector 99 Occ=0.000000D+00 E= 3.552956D+00 Symmetry=b2 + MO Center= -2.7D-15, 2.8D-12, -6.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -15.785482 3 H s 118 15.785482 4 H s + 13 15.607957 1 C py 94 -7.564546 3 H s + 117 7.564546 4 H s 10 7.271858 1 C py + 59 -3.784338 2 O py 104 3.493836 3 H py + 127 3.493836 4 H py 101 2.890981 3 H py + + Vector 100 Occ=0.000000D+00 E= 3.749998D+00 Symmetry=a1 + MO Center= 6.9D-18, -3.4D-13, -7.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.411493 1 C s 94 -2.824938 3 H s + 117 -2.824938 4 H s 27 -1.672546 1 C d 2 + 50 -1.594722 2 O s 3 -1.043471 1 C s + 43 0.930842 1 C f 0 45 0.882985 1 C f 2 + 2 -0.759103 1 C s 95 -0.706404 3 H s + + Vector 101 Occ=0.000000D+00 E= 3.802213D+00 Symmetry=b2 + MO Center= -2.4D-17, 6.1D-13, -5.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.399766 1 C py 95 -4.637474 3 H s + 118 4.637474 4 H s 59 -4.280837 2 O py + 10 -4.142617 1 C py 94 2.956588 3 H s + 117 -2.956588 4 H s 24 2.739629 1 C d -1 + 101 -2.282514 3 H py 124 -2.282514 4 H py + + Vector 102 Occ=0.000000D+00 E= 3.872552D+00 Symmetry=b1 + MO Center= -3.1D-20, -2.5D-15, 2.6D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.670223 1 C px 21 -0.930290 1 C d 1 + 44 0.867808 1 C f 1 90 0.834051 2 O f 1 + 55 0.789791 2 O px 72 -0.775791 2 O d 1 + 37 -0.756579 1 C f 1 58 -0.749826 2 O px + 52 -0.686593 2 O px 100 -0.463494 3 H px + + Vector 103 Occ=0.000000D+00 E= 3.970019D+00 Symmetry=b2 + MO Center= 1.4D-16, 1.5D-12, -7.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.955188 1 C py 94 -6.451139 3 H s + 117 6.451139 4 H s 95 -5.946457 3 H s + 118 5.946457 4 H s 13 4.882944 1 C py + 24 -3.614067 1 C d -1 101 2.767974 3 H py + 124 2.767974 4 H py 104 1.806718 3 H py + + Vector 104 Occ=0.000000D+00 E= 3.995961D+00 Symmetry=a1 + MO Center= -5.5D-18, -2.1D-12, -5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.611115 1 C s 11 -4.182043 1 C pz + 94 -3.296711 3 H s 117 -3.296711 4 H s + 60 -1.984156 2 O pz 30 1.763769 1 C d 0 + 95 -1.702707 3 H s 118 -1.702707 4 H s + 101 1.476146 3 H py 124 -1.476146 4 H py + + Vector 105 Occ=0.000000D+00 E= 4.015630D+00 Symmetry=a2 + MO Center= -2.4D-17, -7.6D-14, -8.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.931975 3 H px 123 -0.931975 4 H px + 23 -0.761558 1 C d -2 34 0.692331 1 C f -2 + 109 0.587987 3 H d 1 132 -0.587987 4 H d 1 + 103 0.564037 3 H px 126 -0.564037 4 H px + 87 0.518087 2 O f -2 28 -0.492855 1 C d -2 + + Vector 106 Occ=0.000000D+00 E= 4.064912D+00 Symmetry=b2 + MO Center= 9.8D-17, 3.7D-12, -5.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.177839 1 C py 94 -4.536215 3 H s + 117 4.536215 4 H s 101 2.646157 3 H py + 124 2.646157 4 H py 24 -2.477405 1 C d -1 + 102 -1.540482 3 H pz 125 1.540482 4 H pz + 95 -1.436941 3 H s 118 1.436941 4 H s + + Vector 107 Occ=0.000000D+00 E= 4.076494D+00 Symmetry=a1 + MO Center= -2.2D-17, -3.3D-12, -1.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.586841 1 C pz 50 -3.952134 2 O s + 25 3.208785 1 C d 0 51 -2.999991 2 O s + 60 -2.702483 2 O pz 95 2.702915 3 H s + 118 2.702915 4 H s 30 2.615925 1 C d 0 + 76 1.838723 2 O d 0 3 -1.748550 1 C s + + Vector 108 Occ=0.000000D+00 E= 4.216257D+00 Symmetry=b1 + MO Center= 4.6D-19, 1.1D-13, -8.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.785066 1 C px 31 0.782570 1 C d 1 + 26 0.723226 1 C d 1 37 0.661493 1 C f 1 + 58 0.635063 2 O px 109 0.588882 3 H d 1 + 132 0.588882 4 H d 1 100 -0.576967 3 H px + 123 -0.576967 4 H px 103 -0.552311 3 H px + + Vector 109 Occ=0.000000D+00 E= 4.425179D+00 Symmetry=a1 + MO Center= 2.9D-18, 1.7D-14, -6.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.618233 1 C pz 50 -3.018534 2 O s + 51 -1.981650 2 O s 11 1.756605 1 C pz + 95 1.362835 3 H s 118 1.362835 4 H s + 57 1.286458 2 O pz 30 1.163467 1 C d 0 + 25 1.000563 1 C d 0 76 0.993276 2 O d 0 + + Vector 110 Occ=0.000000D+00 E= 4.511399D+00 Symmetry=b1 + MO Center= 3.9D-18, -2.5D-14, -1.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.033535 3 H px 123 2.033535 4 H px + 9 -1.827419 1 C px 12 -1.759355 1 C px + 26 -1.141303 1 C d 1 46 -1.057048 1 C f 3 + 97 -0.922706 3 H px 120 -0.922706 4 H px + 103 0.605335 3 H px 126 0.605335 4 H px + + Vector 111 Occ=0.000000D+00 E= 4.555854D+00 Symmetry=a2 + MO Center= 7.3D-18, -4.3D-15, -1.1D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.530097 3 H px 123 -2.530097 4 H px + 23 -2.278554 1 C d -2 41 1.197902 1 C f -2 + 97 -0.884344 3 H px 120 0.884344 4 H px + 111 -0.661380 3 H d -2 134 -0.661380 4 H d -2 + 106 -0.495950 3 H d -2 129 -0.495950 4 H d -2 + + Vector 112 Occ=0.000000D+00 E= 4.620197D+00 Symmetry=a1 + MO Center= -1.2D-17, 4.3D-13, -8.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -4.503985 2 O s 4 4.172797 1 C s + 25 3.881439 1 C d 0 11 2.299439 1 C pz + 51 -2.247995 2 O s 102 2.203631 3 H pz + 125 2.203631 4 H pz 27 1.718585 1 C d 2 + 5 1.703118 1 C s 60 1.644391 2 O pz + + Vector 113 Occ=0.000000D+00 E= 4.869636D+00 Symmetry=b1 + MO Center= 1.2D-18, 1.4D-14, -4.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.513672 1 C px 55 -1.266846 2 O px + 58 -1.159926 2 O px 26 -0.984625 1 C d 1 + 72 -0.984698 2 O d 1 37 -0.901257 1 C f 1 + 77 -0.799054 2 O d 1 39 0.776723 1 C f 3 + 90 0.728933 2 O f 1 106 0.665461 3 H d -2 + + Vector 114 Occ=0.000000D+00 E= 4.876556D+00 Symmetry=b2 + MO Center= -2.3D-17, -8.0D-14, -1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.123425 1 C py 95 -2.744742 3 H s + 118 2.744742 4 H s 13 2.686706 1 C py + 59 -1.990179 2 O py 94 -1.928327 3 H s + 117 1.928327 4 H s 42 1.856564 1 C f -1 + 56 -1.611961 2 O py 101 1.485860 3 H py + + Vector 115 Occ=0.000000D+00 E= 4.965262D+00 Symmetry=b2 + MO Center= -2.8D-18, 4.7D-13, -1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.912041 3 H pz 125 -3.912041 4 H pz + 42 3.384818 1 C f -1 10 -2.925026 1 C py + 24 -1.908010 1 C d -1 59 -1.609379 2 O py + 13 1.461799 1 C py 101 1.320092 3 H py + 124 1.320092 4 H py 95 -1.136332 3 H s + + Vector 116 Occ=0.000000D+00 E= 4.975638D+00 Symmetry=b1 + MO Center= -5.7D-20, 9.6D-14, -2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.018012 1 C d 1 58 1.484208 2 O px + 55 1.419361 2 O px 72 1.050415 2 O d 1 + 77 0.891127 2 O d 1 100 -0.830233 3 H px + 123 -0.830233 4 H px 90 -0.783835 2 O f 1 + 37 0.761666 1 C f 1 39 0.723506 1 C f 3 + + Vector 117 Occ=0.000000D+00 E= 5.101119D+00 Symmetry=a2 + MO Center= 3.3D-17, -9.0D-14, -8.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.111858 1 C f -2 106 -0.829891 3 H d -2 + 129 -0.829891 4 H d -2 18 -0.744301 1 C d -2 + 97 0.517925 3 H px 120 -0.517925 4 H px + 103 -0.419209 3 H px 126 0.419209 4 H px + 28 0.360828 1 C d -2 87 0.357768 2 O f -2 + + Vector 118 Occ=0.000000D+00 E= 5.144122D+00 Symmetry=a1 + MO Center= 4.2D-17, -5.5D-13, -9.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.320985 1 C d 0 102 1.932414 3 H pz + 125 1.932414 4 H pz 27 1.774666 1 C d 2 + 14 -1.121122 1 C pz 50 -1.058449 2 O s + 11 -0.999038 1 C pz 4 -0.899474 1 C s + 101 0.767853 3 H py 124 -0.767853 4 H py + + Vector 119 Occ=0.000000D+00 E= 5.185295D+00 Symmetry=b2 + MO Center= -4.3D-18, -7.7D-14, -9.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 2.641375 3 H s 118 -2.641375 4 H s + 101 -2.390598 3 H py 124 -2.390598 4 H py + 94 1.644036 3 H s 117 -1.644036 4 H s + 13 -1.504196 1 C py 42 -1.460681 1 C f -1 + 10 -1.135377 1 C py 59 1.080631 2 O py + + Vector 120 Occ=0.000000D+00 E= 5.226363D+00 Symmetry=a1 + MO Center= 7.8D-19, -3.9D-14, -6.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.893452 1 C s 11 -2.073171 1 C pz + 95 -2.028078 3 H s 118 -2.028078 4 H s + 50 1.804338 2 O s 14 -1.375263 1 C pz + 57 -1.336905 2 O pz 3 -0.940152 1 C s + 94 -0.855581 3 H s 117 -0.855581 4 H s + + Vector 121 Occ=0.000000D+00 E= 5.735426D+00 Symmetry=a1 + MO Center= 4.5D-19, -1.5D-13, -6.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.442371 2 O s 11 -5.103763 1 C pz + 51 2.945683 2 O s 60 -2.754498 2 O pz + 94 -2.716828 3 H s 95 -2.726540 3 H s + 117 -2.716828 4 H s 118 -2.726540 4 H s + 14 -2.525165 1 C pz 101 2.239250 3 H py + + Vector 122 Occ=0.000000D+00 E= 5.953105D+00 Symmetry=b2 + MO Center= -3.4D-18, 7.5D-13, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.196821 3 H s 117 -6.196821 4 H s + 10 -5.042974 1 C py 24 4.205026 1 C d -1 + 59 -3.664140 2 O py 102 2.813274 3 H pz + 125 -2.813274 4 H pz 95 2.314544 3 H s + 118 -2.314544 4 H s 101 -2.079423 3 H py + + Vector 123 Occ=0.000000D+00 E= 6.043272D+00 Symmetry=a1 + MO Center= -8.0D-18, -2.8D-13, 1.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 9.344001 2 O s 11 -8.202662 1 C pz + 94 -5.205134 3 H s 117 -5.205134 4 H s + 60 -5.083777 2 O pz 51 4.762172 2 O s + 14 -4.297302 1 C pz 57 -2.789335 2 O pz + 95 -2.482308 3 H s 118 -2.482308 4 H s + + Vector 124 Occ=0.000000D+00 E= 6.335021D+00 Symmetry=b2 + MO Center= 3.0D-19, -4.2D-13, -1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.683212 1 C py 95 -8.287845 3 H s + 118 8.287845 4 H s 94 -8.157816 3 H s + 117 8.157816 4 H s 13 7.599852 1 C py + 101 3.303798 3 H py 124 3.303798 4 H py + 24 -2.950501 1 C d -1 104 1.949959 3 H py + + Vector 125 Occ=0.000000D+00 E= 6.376106D+00 Symmetry=b1 + MO Center= 7.3D-18, -8.8D-16, 6.7D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.216179 2 O f 3 92 -0.669891 2 O f 3 + 46 0.415018 1 C f 3 100 -0.347246 3 H px + 123 -0.347246 4 H px 26 0.248973 1 C d 1 + 12 0.238588 1 C px 9 0.190466 1 C px + 44 0.109815 1 C f 1 58 0.108067 2 O px + + Vector 126 Occ=0.000000D+00 E= 6.413197D+00 Symmetry=b2 + MO Center= -1.3D-18, -2.4D-13, -8.1D-03, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.749181 1 C py 94 -6.965077 3 H s + 117 6.965077 4 H s 95 -5.928067 3 H s + 118 5.928067 4 H s 13 5.415248 1 C py + 101 3.228621 3 H py 124 3.228621 4 H py + 24 -2.410696 1 C d -1 102 -1.516615 3 H pz + + Vector 127 Occ=0.000000D+00 E= 6.696482D+00 Symmetry=a2 + MO Center= -8.0D-17, 1.8D-17, 6.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.276515 2 O f -2 87 -0.945616 2 O f -2 + 41 -0.855910 1 C f -2 74 0.727947 2 O d -2 + 23 -0.474902 1 C d -2 28 -0.377191 1 C d -2 + 34 0.321572 1 C f -2 100 -0.225553 3 H px + 123 0.225553 4 H px 103 0.222509 3 H px + + Vector 128 Occ=0.000000D+00 E= 6.729323D+00 Symmetry=a1 + MO Center= -1.6D-19, 8.5D-15, 5.4D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.850982 2 O s 11 -1.300208 1 C pz + 84 1.229949 2 O f 2 51 1.072893 2 O s + 4 -1.010538 1 C s 27 -0.907148 1 C d 2 + 91 -0.854281 2 O f 2 60 -0.784712 2 O pz + 78 0.568980 2 O d 2 30 -0.543268 1 C d 0 + + Vector 129 Occ=0.000000D+00 E= 6.881399D+00 Symmetry=b1 + MO Center= -3.6D-17, -1.8D-15, 5.5D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.306579 2 O f 1 58 1.137850 2 O px + 77 0.730380 2 O d 1 90 -0.714877 2 O f 1 + 26 0.637650 1 C d 1 37 -0.532935 1 C f 1 + 12 -0.506844 1 C px 21 -0.421199 1 C d 1 + 55 -0.368362 2 O px 44 0.318020 1 C f 1 + + Vector 130 Occ=0.000000D+00 E= 6.980515D+00 Symmetry=a2 + MO Center= -6.1D-18, 3.1D-15, 6.3D-01, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.222929 2 O d -2 69 -0.975084 2 O d -2 + 41 0.415282 1 C f -2 28 -0.367791 1 C d -2 + 103 0.305914 3 H px 126 -0.305914 4 H px + 87 0.258468 2 O f -2 100 0.208456 3 H px + 123 -0.208456 4 H px 74 0.206227 2 O d -2 + + Vector 131 Occ=0.000000D+00 E= 6.993127D+00 Symmetry=a1 + MO Center= -2.5D-19, -1.7D-14, 6.1D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.217528 2 O s 11 -2.085046 1 C pz + 51 1.704953 2 O s 60 -1.645943 2 O pz + 94 -1.227846 3 H s 117 -1.227846 4 H s + 57 -1.075930 2 O pz 68 -1.031755 2 O d 2 + 25 -1.016999 1 C d 0 5 -1.003638 1 C s + + Vector 132 Occ=0.000000D+00 E= 7.195329D+00 Symmetry=a1 + MO Center= 1.1D-18, 3.8D-15, 5.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.740802 1 C s 14 -3.081416 1 C pz + 50 2.994369 2 O s 11 -2.690594 1 C pz + 95 -2.366461 3 H s 118 -2.366461 4 H s + 94 -2.058596 3 H s 117 -2.058596 4 H s + 51 1.863152 2 O s 57 -1.551577 2 O pz + + Vector 133 Occ=0.000000D+00 E= 7.307044D+00 Symmetry=b1 + MO Center= -1.2D-18, 6.5D-16, 6.6D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.005606 2 O px 72 1.705470 2 O d 1 + 26 1.640160 1 C d 1 9 -1.369109 1 C px + 67 -1.277563 2 O d 1 55 0.651278 2 O px + 12 -0.593231 1 C px 77 0.594278 2 O d 1 + 90 -0.558225 2 O f 1 44 0.503095 1 C f 1 + + Vector 134 Occ=0.000000D+00 E= 7.470376D+00 Symmetry=b2 + MO Center= 1.3D-17, -3.2D-15, 4.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 -1.827469 2 O d -1 59 1.810196 2 O py + 35 -1.739087 1 C f -1 10 -1.639626 1 C py + 56 1.556888 2 O py 13 -1.427214 1 C py + 42 -1.235063 1 C f -1 81 1.194041 2 O f -1 + 95 1.019256 3 H s 118 -1.019256 4 H s + + Vector 135 Occ=0.000000D+00 E= 7.497161D+00 Symmetry=a1 + MO Center= 4.6D-18, 3.6D-14, 6.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.989659 2 O s 60 -2.724403 2 O pz + 11 -2.488878 1 C pz 71 1.621897 2 O d 0 + 4 -1.345328 1 C s 66 -1.236762 2 O d 0 + 51 1.207582 2 O s 94 -1.070970 3 H s + 117 -1.070970 4 H s 14 -0.992828 1 C pz + + Vector 136 Occ=0.000000D+00 E= 7.546187D+00 Symmetry=b2 + MO Center= 5.5D-19, -3.9D-14, 4.8D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.394373 1 C py 95 -3.395065 3 H s + 118 3.395065 4 H s 59 -3.192406 2 O py + 24 2.309959 1 C d -1 10 1.975363 1 C py + 70 1.288935 2 O d -1 75 1.233264 2 O d -1 + 65 -1.197765 2 O d -1 105 -0.883337 3 H pz + + Vector 137 Occ=0.000000D+00 E= 1.470074D+01 Symmetry=a1 + MO Center= 6.5D-20, 3.1D-15, 3.9D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.605840 1 C s 48 -7.159902 2 O s + 47 -4.501728 2 O s 25 3.801205 1 C d 0 + 57 3.099830 2 O pz 49 2.499640 2 O s + 94 -2.481020 3 H s 117 -2.481020 4 H s + 3 -1.929797 1 C s 95 -1.921711 3 H s + + Vector 138 Occ=0.000000D+00 E= 1.627335D+01 Symmetry=a1 + MO Center= -4.0D-20, -3.3D-13, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.831006 1 C s 2 14.794539 1 C s + 1 8.035035 1 C s 94 -6.301945 3 H s + 117 -6.301945 4 H s 95 -6.175315 3 H s + 118 -6.175315 4 H s 60 5.407160 2 O pz + 50 -5.216393 2 O s 101 3.124787 3 H py + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 11 9 10 + overlap 1.000 1.000 0.989 0.983 0.760 0.991 0.976 0.735 0.979 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 8 14 15 16 17 18 19 20 + overlap 0.968 0.988 0.986 0.985 0.987 0.998 0.956 0.995 0.963 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.984 0.985 0.992 0.986 0.993 0.995 0.998 1.000 0.998 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 40 + overlap 0.999 0.958 0.995 0.996 0.995 0.997 0.998 0.994 0.985 0.997 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 47 48 49 50 + overlap 0.998 0.996 0.985 0.992 0.999 0.998 0.997 0.998 0.996 0.998 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 0.990 0.996 0.999 0.996 0.999 0.964 0.998 0.998 0.980 0.997 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.998 0.997 0.997 1.000 0.999 0.998 0.999 0.998 0.995 0.999 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.999 1.000 0.985 0.980 0.999 1.000 1.000 0.990 0.999 0.999 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 86 87 88 89 90 + overlap 0.995 0.998 0.995 0.999 0.999 0.994 0.996 0.994 0.996 0.999 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 95 96 97 98 99 100 + overlap 0.999 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.998 0.999 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.995 0.999 0.991 0.997 1.000 0.988 0.997 0.999 0.999 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 116 117 118 119 120 + overlap 1.000 1.000 0.994 0.994 0.997 0.994 1.000 1.000 0.998 1.000 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 121 122 123 124 125 126 127 128 129 130 + overlap 1.000 0.999 1.000 0.945 1.000 0.944 1.000 0.999 1.000 1.000 + + + alpha 131 132 133 134 135 136 137 138 + beta 131 132 133 134 135 136 137 138 + overlap 0.986 0.985 1.000 0.934 0.997 0.934 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 1.0617 (Exact = 0.0000) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13860232 + + moments of inertia (a.u.) + ------------------ + 52.862334133979 0.000000000000 0.000000000000 + 0.000000000000 46.574047797659 0.000000000000 + 0.000000000000 0.000000000000 6.288286336320 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 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 -0.083208 -1.176219 1.093011 0.000000 + + 2 2 0 0 -32.826521 -3.591448 -29.235074 0.000000 + 2 1 1 0 0.000000 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -13.519128 -6.639273 -13.119317 6.239463 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -14.056556 -17.805613 -24.203583 27.952640 + + + Task times cpu: 26.3s wall: 26.3s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +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 19 19 + current total bytes 0 0 + maximum total bytes 80136 30181928 + maximum total K-bytes 81 30182 + maximum total M-bytes 1 31 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. 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: 50.1s wall: 50.1s diff --git a/QA/tests/localize-ibo-aa/localize-ibo-aa.out b/QA/tests/localize-ibo-aa/localize-ibo-aa.out index adfec65d11..0c4f10657b 100644 --- a/QA/tests/localize-ibo-aa/localize-ibo-aa.out +++ b/QA/tests/localize-ibo-aa/localize-ibo-aa.out @@ -1,5 +1,4 @@ -running on 6 processors - argument 1 = acrylic-acid.nw + argument 1 = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw @@ -80,11 +79,9 @@ property localization ibo 2 end -#task scf energy task scf property - ================================================================================ @@ -92,7 +89,7 @@ task scf property - Northwest Computational Chemistry Package (NWChem) 7.2.0 + Northwest Computational Chemistry Package (NWChem) 7.2.1 -------------------------------------------------------- @@ -126,20 +123,20 @@ task scf property --------------- hostname = ja04 - program = /home/workspace/jochena/nwchem/github-fork-ibovir-devel/bin/LINUX64/nwchem - date = Tue Feb 14 12:19:49 2023 + program = /home/workspace/jochena/nwchem/loc-bugfix/bin/LINUX64/nwchem + date = Wed Jan 3 09:35:21 2024 - compiled = Tue_Feb_14_12:19:44_2023 - source = /home/workspace/jochena/nwchem/github-fork-ibovir-devel - nwchem branch = 7.2.0 - nwchem revision = nwchem_on_git-4622-g8f291f7cfd + compiled = Wed_Jan_03_09:30:30_2024 + source = /home/workspace/jochena/nwchem/loc-bugfix + nwchem branch = 7.2.1 + nwchem revision = nwchem_on_git-5270-g7a744690ee ga revision = 5.8.0 use scalapack = F - input = acrylic-acid.nw + input = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw prefix = testjob. data base = ./testjob.db status = startup - nproc = 5 + nproc = 7 time left = -1s @@ -147,10 +144,10 @@ task scf property Memory information ------------------ - heap = 6553598 doubles = 50.0 Mbytes - stack = 6553595 doubles = 50.0 Mbytes - global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack) - total = 26214393 doubles = 200.0 Mbytes + heap = 6553594 doubles = 50.0 Mbytes + stack = 6553599 doubles = 50.0 Mbytes + global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack) + total = 26214393 doubles = 200.0 Mbytes verify = yes hardfail = no @@ -159,7 +156,7 @@ task scf property --------------------- 0 permanent = . - 0 scratch = /tmp + 0 scratch = . @@ -267,7 +264,7 @@ task scf property library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/github-fork-ibovir-devel/src/basis/libraries/> + /home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/> @@ -280,7 +277,7 @@ task scf property library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/github-fork-ibovir-devel/src/basis/libraries/> + /home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/> Basis "iao basis" -> "" (spherical) ----- @@ -471,7 +468,7 @@ task scf property - Forming initial guess at 0.0s + Forming initial guess at 0.1s Superposition of Atomic Density Guess @@ -489,7 +486,7 @@ task scf property LUMO = -0.055429 - Starting SCF solution at 0.1s + Starting SCF solution at 0.2s @@ -504,22 +501,22 @@ task scf property iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -265.3310324443 1.42D+00 2.92D-01 0.1 - 2 -265.4360577045 4.13D-01 8.78D-02 0.2 - 3 -265.4514376314 3.64D-02 9.22D-03 0.4 - 4 -265.4516512505 1.03D-03 2.34D-04 0.6 + 1 -265.3310324443 1.42D+00 2.92D-01 0.2 + 2 -265.4360577045 4.13D-01 8.78D-02 0.3 + 3 -265.4514376314 3.64D-02 9.22D-03 0.5 + 4 -265.4516512505 1.03D-03 2.34D-04 0.7 5 -265.4516513711 7.80D-06 1.92D-06 0.9 Final RHF results ------------------ - Total SCF energy = -265.451651371050 + Total SCF energy = -265.451651371051 One-electron energy = -682.442839763841 Two-electron energy = 255.473969802116 Nuclear repulsion energy = 161.517218590675 - Time for solution = 0.9s + Time for solution = 0.7s Final eigenvalues @@ -560,7 +557,7 @@ task scf property ------------------------------------- Vector 6 Occ=2.000000D+00 E=-1.441125D+00 - MO Center= -1.1D+00, 2.6D-02, -2.1D-17, r^2= 1.2D+00 + MO Center= -1.1D+00, 2.6D-02, 7.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.413566 5 O s 30 0.293845 3 C s @@ -568,7 +565,7 @@ task scf property 57 0.208468 5 O s 45 0.150994 4 O s Vector 7 Occ=2.000000D+00 E=-1.338769D+00 - MO Center= -9.1D-01, -4.1D-01, 6.6D-17, r^2= 1.4D+00 + MO Center= -9.1D-01, -4.1D-01, -5.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.424994 4 O s 58 -0.352816 5 O s @@ -577,7 +574,7 @@ task scf property 57 -0.176450 5 O s Vector 8 Occ=2.000000D+00 E=-1.070923D+00 - MO Center= 1.1D+00, 2.8D-01, 3.4D-17, r^2= 1.5D+00 + MO Center= 1.1D+00, 2.8D-01, 1.6D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.400200 2 C s 2 0.337172 1 C s @@ -585,7 +582,7 @@ task scf property 17 0.160365 2 C s Vector 9 Occ=2.000000D+00 E=-8.974613D-01 - MO Center= 2.3D-01, 2.6D-01, -1.0D-16, r^2= 3.3D+00 + MO Center= 2.3D-01, 2.6D-01, -3.0D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 -0.305983 3 C s 2 0.303431 1 C s @@ -594,7 +591,7 @@ task scf property 1 -0.152955 1 C s Vector 10 Occ=2.000000D+00 E=-7.642057D-01 - MO Center= 1.6D-01, 3.0D-01, 5.3D-16, r^2= 4.1D+00 + MO Center= 1.6D-01, 3.0D-01, 1.4D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.316925 5 O px 16 -0.241192 2 C s @@ -604,7 +601,7 @@ task scf property 4 0.156757 1 C px 71 0.155748 6 H s Vector 11 Occ=2.000000D+00 E=-7.114488D-01 - MO Center= 2.7D-01, 9.8D-03, -3.3D-16, r^2= 3.1D+00 + MO Center= 2.7D-01, 9.8D-03, -2.5D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.248395 2 C py 81 0.212079 8 H s @@ -614,7 +611,7 @@ task scf property 44 0.168207 4 O s 46 -0.165171 4 O px Vector 12 Occ=2.000000D+00 E=-6.942998D-01 - MO Center= -5.7D-01, -1.8D-01, -2.1D-16, r^2= 3.0D+00 + MO Center= -5.7D-01, -1.8D-01, -7.4D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.332130 5 O py 47 -0.285481 4 O py @@ -624,7 +621,7 @@ task scf property 33 0.150516 3 C py Vector 13 Occ=2.000000D+00 E=-6.290129D-01 - MO Center= -9.9D-01, 1.2D-01, -3.2D-16, r^2= 1.6D+00 + MO Center= -9.9D-01, 1.2D-01, 4.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.438625 5 O pz 65 0.308876 5 O pz @@ -632,7 +629,7 @@ task scf property 51 0.167682 4 O pz 37 0.158757 3 C pz Vector 14 Occ=2.000000D+00 E=-6.234118D-01 - MO Center= 8.0D-01, 1.3D-02, 4.5D-16, r^2= 3.8D+00 + MO Center= 8.0D-01, 1.3D-02, -4.6D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.334286 1 C px 76 0.262842 7 H s @@ -641,7 +638,7 @@ task scf property 18 -0.161739 2 C px Vector 15 Occ=2.000000D+00 E=-5.982438D-01 - MO Center= -2.3D-02, 2.4D-01, -3.8D-17, r^2= 3.5D+00 + MO Center= -2.3D-02, 2.4D-01, -8.4D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.305744 5 O py 18 0.273635 2 C px @@ -651,7 +648,7 @@ task scf property 33 -0.180575 3 C py 71 -0.170295 6 H s Vector 16 Occ=2.000000D+00 E=-5.496397D-01 - MO Center= 1.1D+00, 6.0D-02, 3.0D-16, r^2= 3.3D+00 + MO Center= 1.1D+00, 6.0D-02, 5.2D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.298431 1 C py 71 -0.271981 6 H s @@ -660,7 +657,7 @@ task scf property 33 0.163556 3 C py 61 -0.150120 5 O py Vector 17 Occ=2.000000D+00 E=-4.889073D-01 - MO Center= -9.0D-01, -2.5D-01, -5.3D-16, r^2= 2.0D+00 + MO Center= -9.0D-01, -2.5D-01, -2.7D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.430815 5 O pz 48 0.407766 4 O pz @@ -668,7 +665,7 @@ task scf property 34 0.166236 3 C pz Vector 18 Occ=2.000000D+00 E=-4.582158D-01 - MO Center= -5.2D-01, -7.3D-01, -1.6D-16, r^2= 1.9D+00 + MO Center= -5.2D-01, -7.3D-01, 1.5D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.549426 4 O px 49 0.417524 4 O px @@ -676,7 +673,7 @@ task scf property 64 -0.174821 5 O py 18 0.151160 2 C px Vector 19 Occ=2.000000D+00 E=-4.009704D-01 - MO Center= 1.1D+00, 1.5D-01, -4.1D-16, r^2= 2.0D+00 + MO Center= 1.1D+00, 1.5D-01, 2.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.384445 2 C pz 6 0.352495 1 C pz @@ -684,7 +681,7 @@ task scf property 48 -0.214439 4 O pz 51 -0.173233 4 O pz Vector 20 Occ=0.000000D+00 E= 9.067747D-02 - MO Center= 8.9D-01, 1.5D-02, 9.9D-17, r^2= 3.0D+00 + MO Center= 8.9D-01, 1.5D-02, 1.4D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.621145 1 C pz 23 -0.459696 2 C pz @@ -694,7 +691,7 @@ task scf property 65 0.155474 5 O pz Vector 21 Occ=0.000000D+00 E= 1.933962D-01 - MO Center= -2.6D+00, 1.3D-01, 2.0D-16, r^2= 2.6D+00 + MO Center= -2.6D+00, 1.3D-01, -3.8D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.532433 9 H s 17 -0.762684 2 C s @@ -704,7 +701,7 @@ task scf property 60 0.181785 5 O px 3 0.180050 1 C s Vector 22 Occ=0.000000D+00 E= 1.990748D-01 - MO Center= 2.4D+00, 1.2D+00, 5.2D-17, r^2= 4.4D+00 + MO Center= 2.4D+00, 1.2D+00, 7.7D-17, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.857859 1 C s 77 -1.791874 7 H s @@ -714,7 +711,7 @@ task scf property 8 0.218519 1 C py 35 0.169789 3 C px Vector 23 Occ=0.000000D+00 E= 2.314259D-01 - MO Center= 1.7D+00, -2.0D-01, 9.0D-16, r^2= 6.0D+00 + MO Center= 1.7D+00, -2.0D-01, -1.4D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.936960 1 C s 72 -1.805329 6 H s @@ -723,7 +720,7 @@ task scf property 8 -0.489914 1 C py 5 -0.154259 1 C py Vector 24 Occ=0.000000D+00 E= 2.626515D-01 - MO Center= 1.3D-01, -2.5D-02, 7.6D-16, r^2= 2.9D+00 + MO Center= 1.3D-01, -2.5D-02, 3.0D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.804941 3 C pz 23 0.756689 2 C pz @@ -733,7 +730,7 @@ task scf property 62 0.158924 5 O pz Vector 25 Occ=0.000000D+00 E= 2.688800D-01 - MO Center= 1.9D+00, 3.8D-01, -1.8D-15, r^2= 6.9D+00 + MO Center= 1.9D+00, 3.8D-01, -1.9D-16, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -1.706163 7 H s 72 1.689090 6 H s @@ -743,7 +740,7 @@ task scf property 87 -0.319009 9 H s 3 -0.288918 1 C s Vector 26 Occ=0.000000D+00 E= 3.855495D-01 - MO Center= -4.6D-01, -2.3D-01, -1.7D-16, r^2= 3.7D+00 + MO Center= -4.6D-01, -2.3D-01, -1.3D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 4.026240 3 C s 45 -1.439431 4 O s @@ -753,7 +750,7 @@ task scf property 50 -0.560923 4 O py 82 -0.528079 8 H s Vector 27 Occ=0.000000D+00 E= 4.475195D-01 - MO Center= 5.8D-01, 2.5D-01, 3.4D-16, r^2= 3.9D+00 + MO Center= 5.8D-01, 2.5D-01, 3.0D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.533345 2 C px 3 -2.731556 1 C s @@ -763,7 +760,7 @@ task scf property 7 0.878572 1 C px 30 0.524028 3 C s Vector 28 Occ=0.000000D+00 E= 4.523376D-01 - MO Center= 1.5D+00, -1.4D-01, -3.7D-16, r^2= 4.3D+00 + MO Center= 1.5D+00, -1.4D-01, 5.7D-17, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 6.048068 2 C s 3 -4.672145 1 C s @@ -773,7 +770,7 @@ task scf property 59 -0.983223 5 O s 36 0.975052 3 C py Vector 29 Occ=0.000000D+00 E= 4.789847D-01 - MO Center= 2.6D-01, 3.3D-01, 2.1D-18, r^2= 3.8D+00 + MO Center= 2.6D-01, 3.3D-01, -2.4D-17, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.858248 2 C s 3 -2.090889 1 C s @@ -783,7 +780,7 @@ task scf property 35 0.814942 3 C px 63 0.614144 5 O px Vector 30 Occ=0.000000D+00 E= 5.702926D-01 - MO Center= 1.4D+00, 5.8D-01, -1.9D-15, r^2= 2.8D+00 + MO Center= 1.4D+00, 5.8D-01, 4.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.332617 2 C s 31 -1.303425 3 C s @@ -831,9 +828,9 @@ task scf property 2 2 0 0 -15.439146 0.000000 246.890742 2 1 1 0 0.077897 0.000000 0.000002 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -24.880694 0.000000 90.697964 - 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -22.450650 0.000000 0.000000 @@ -866,7 +863,7 @@ task scf property 6 2.1555070209 1.5083589529 8.63D-05 7 2.1555070209 1.5083589538 6.36D-06 8 2.1555070209 1.5083589538 9.22D-08 - 9 2.1555070209 1.5083589538 3.73D-09 + 9 2.1555070209 1.5083589538 5.27D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis @@ -910,17 +907,16 @@ task scf property iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 5.7963239473 4.2732750386 0.00D+00 - 2 2.4941110119 2.1820228090 7.23D-01 - 3 2.1364906389 1.9920797446 4.32D-01 - 4 2.1348072188 1.9904017968 1.39D-01 - 5 2.1348013497 1.9903805756 9.02D-03 - 6 2.1348017491 1.9903804736 7.84D-04 - 7 2.1348017624 1.9903804751 5.13D-05 - 8 2.1348017624 1.9903804751 3.41D-06 - 9 2.1348017624 1.9903804751 2.26D-07 - 10 2.1348017624 1.9903804751 1.34D-08 - 11 2.1348017624 1.9903804751 5.27D-09 + 1 7.4855751970 4.3168336458 0.00D+00 + 2 2.3398085416 2.0873841008 7.55D-01 + 3 2.1346570467 1.9908868937 3.58D-01 + 4 2.1348158454 1.9903813928 2.36D-02 + 5 2.1348018590 1.9903804763 1.30D-03 + 6 2.1348017645 1.9903804752 8.92D-05 + 7 2.1348017626 1.9903804751 5.81D-06 + 8 2.1348017626 1.9903804751 3.87D-07 + 9 2.1348017626 1.9903804751 2.53D-08 + 10 2.1348017626 1.9903804751 0.00D+00 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis @@ -943,9 +939,35 @@ task scf property in file locorb.movecs, number 20 to 29 + IBO transformation (occ.) written to file + ./testjob.lmotrans + Exiting Localization driver routine - Task times cpu: 1.0s wall: 1.2s + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = -0.0000000 Z = 0.0000000 + + Dipole moment 0.6842748873 A.U. + DMX 0.3687094649 DMXEFC 0.0000000000 + DMY 0.5764420629 DMYEFC 0.0000000000 + DMZ 0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.6842748873 A.U. + + Dipole moment 1.7392664243 Debye(s) + DMX 0.9371730637 DMXEFC 0.0000000000 + DMY 1.4651806521 DMYEFC 0.0000000000 + DMZ 0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 1.7392664243 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + Task times cpu: 0.9s wall: 0.9s NWChem Input Module @@ -967,7 +989,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 22 14 current total bytes 0 0 - maximum total bytes 139376 22511288 + maximum total bytes 139408 22511320 maximum total K-bytes 140 22512 maximum total M-bytes 1 23 @@ -1025,4 +1047,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 1.0s wall: 1.2s + Total times cpu: 1.0s wall: 1.0s diff --git a/QA/tests/localize-ibo-allyl/dplot.nw b/QA/tests/localize-ibo-allyl/dplot.nw new file mode 100644 index 0000000000..48eb9c66a5 --- /dev/null +++ b/QA/tests/localize-ibo-allyl/dplot.nw @@ -0,0 +1,553 @@ +start testjob + +title "allylic_radical IBO localization" + +geometry units angstrom +C -0.25784636 1.21851111 0.00000000 +H -1.34417006 1.24248062 0.00000000 +H 0.25678777 2.17304362 0.00000000 +C 0.43614025 0.01428420 0.00000000 +H 1.52527261 0.06222464 0.00000000 +C -0.14953749 -1.24624893 0.00000000 +H -1.22943924 -1.36577805 0.00000000 +H 0.44767502 -2.15141880 0.00000000 +end + +basis "ao basis" + * library 6-31G* +end + +basis "iao basis" + * library STO-6G + end + +dft + xc b3lyp + mult 2 +end + +property +localization ibo 2 +end + +#task dft property + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;1 +output allyl_radical-alpha-00001.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;2 +output allyl_radical-alpha-00002.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;3 +output allyl_radical-alpha-00003.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;4 +output allyl_radical-alpha-00004.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;5 +output allyl_radical-alpha-00005.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;6 +output allyl_radical-alpha-00006.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;7 +output allyl_radical-alpha-00007.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;8 +output allyl_radical-alpha-00008.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;9 +output allyl_radical-alpha-00009.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;10 +output allyl_radical-alpha-00010.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;11 +output allyl_radical-alpha-00011.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;12 +output allyl_radical-alpha-00012.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;13 +output allyl_radical-alpha-00013.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;14 +output allyl_radical-alpha-00014.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;15 +output allyl_radical-alpha-00015.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;16 +output allyl_radical-alpha-00016.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;17 +output allyl_radical-alpha-00017.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;18 +output allyl_radical-alpha-00018.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;19 +output allyl_radical-alpha-00019.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;20 +output allyl_radical-alpha-00020.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;1 +output allyl_radical-beta-00001.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;2 +output allyl_radical-beta-00002.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;3 +output allyl_radical-beta-00003.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;4 +output allyl_radical-beta-00004.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;5 +output allyl_radical-beta-00005.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;6 +output allyl_radical-beta-00006.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;7 +output allyl_radical-beta-00007.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;8 +output allyl_radical-beta-00008.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;9 +output allyl_radical-beta-00009.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;10 +output allyl_radical-beta-00010.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;11 +output allyl_radical-beta-00011.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;12 +output allyl_radical-beta-00012.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;13 +output allyl_radical-beta-00013.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;14 +output allyl_radical-beta-00014.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;15 +output allyl_radical-beta-00015.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;16 +output allyl_radical-beta-00016.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;17 +output allyl_radical-beta-00017.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;18 +output allyl_radical-beta-00018.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;19 +output allyl_radical-beta-00019.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;20 +output allyl_radical-beta-00020.cube +end +task dplot diff --git a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw new file mode 100644 index 0000000000..26f08b90e7 --- /dev/null +++ b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw @@ -0,0 +1,33 @@ +start testjob + +title "allylic_radical IBO localization" + +geometry units angstrom +C -0.25784636 1.21851111 0.00000000 +H -1.34417006 1.24248062 0.00000000 +H 0.25678777 2.17304362 0.00000000 +C 0.43614025 0.01428420 0.00000000 +H 1.52527261 0.06222464 0.00000000 +C -0.14953749 -1.24624893 0.00000000 +H -1.22943924 -1.36577805 0.00000000 +H 0.44767502 -2.15141880 0.00000000 +end + +basis "ao basis" + * library 6-31G* +end + +basis "iao basis" + * library STO-6G + end + +dft + xc b3lyp + mult 2 +end + +property +localization ibo 2 +end + +task dft property diff --git a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out new file mode 100644 index 0000000000..1a483d94de --- /dev/null +++ b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out @@ -0,0 +1,2006 @@ + argument 1 = /home/workspace/jochena/nwchem/loc-unr-pr/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + 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 = ja04 + program = /home/workspace/jochena/nwchem/loc-unr-pr/bin/LINUX64/nwchem + date = Thu Dec 28 11:01:01 2023 + + compiled = Thu_Dec_28_11:00:19_2023 + source = /home/workspace/jochena/nwchem/loc-unr-pr + nwchem branch = 7.2.1 + nwchem revision = nwchem_on_git-5262-g4cee1d3a03 + ga revision = 5.8.0 + use scalapack = F + input = /home/workspace/jochena/nwchem/loc-unr-pr/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw + prefix = testjob. + data base = ./testjob.db + status = startup + nproc = 3 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + allylic_radical IBO localization + -------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 1.23356930 0.00000000 -0.19643284 + 2 H 1.0000 1.30539041 0.00000000 -1.28059891 + 3 H 1.0000 2.16433665 0.00000000 0.36003805 + 4 C 6.0000 0.00000000 0.00000000 0.44401841 + 5 H 1.0000 0.00000000 0.00000000 1.53420536 + 6 C 6.0000 -1.23356930 0.00000000 -0.19643284 + 7 H 1.0000 -1.30539041 0.00000000 -1.28059891 + 8 H 1.0000 -2.16433665 0.00000000 0.36003805 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 64.6894447651 + + 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 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.08654 + 2 Stretch 1 3 1.08443 + 3 Stretch 1 4 1.38992 + 4 Stretch 4 5 1.09019 + 5 Stretch 4 6 1.38992 + 6 Stretch 6 7 1.08654 + 7 Stretch 6 8 1.08443 + 8 Bend 1 4 5 117.43768 + 9 Bend 1 4 6 125.12463 + 10 Bend 2 1 3 117.08357 + 11 Bend 2 1 4 121.22773 + 12 Bend 3 1 4 121.68870 + 13 Bend 4 6 7 121.22773 + 14 Bend 4 6 8 121.68870 + 15 Bend 5 4 6 117.43768 + 16 Bend 7 6 8 117.08357 + 17 Torsion 1 4 6 7 0.00000 + 18 Torsion 1 4 6 8 180.00000 + 19 Torsion 2 1 4 5 180.00000 + 20 Torsion 2 1 4 6 0.00000 + 21 Torsion 3 1 4 5 0.00000 + 22 Torsion 3 1 4 6 180.00000 + 23 Torsion 5 4 6 7 180.00000 + 24 Torsion 5 4 6 8 0.00000 + + + XYZ format geometry + ------------------- + 8 + geometry + C 1.23356930 0.00000000 -0.19643284 + H 1.30539041 0.00000000 -1.28059891 + H 2.16433665 0.00000000 0.36003805 + C 0.00000000 0.00000000 0.44401841 + H 0.00000000 0.00000000 1.53420536 + C -1.23356930 0.00000000 -0.19643284 + H -1.30539041 0.00000000 -1.28059891 + H -2.16433665 0.00000000 0.36003805 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.05327 | 1.08654 + 3 H | 1 C | 2.04927 | 1.08443 + 4 C | 1 C | 2.62656 | 1.38992 + 5 H | 4 C | 2.06015 | 1.09019 + 6 C | 4 C | 2.62656 | 1.38992 + 7 H | 6 C | 2.05327 | 1.08654 + 8 H | 6 C | 2.04927 | 1.08443 + ------------------------------------------------------------------------------ + number of included internuclear distances: 7 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 117.08 + 2 H | 1 C | 4 C | 121.23 + 3 H | 1 C | 4 C | 121.69 + 1 C | 4 C | 5 H | 117.44 + 1 C | 4 C | 6 C | 125.12 + 5 H | 4 C | 6 C | 117.44 + 4 C | 6 C | 7 H | 121.23 + 4 C | 6 C | 8 H | 121.69 + 7 H | 6 C | 8 H | 117.08 + ------------------------------------------------------------------------------ + number of included internuclear angles: 9 + ============================================================================== + + + + library name resolved from: environment + library file name is: < + /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/> + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G* on all atoms + + + library name resolved from: environment + library file name is: < + /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/> + + + + Summary of "iao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * STO-6G on all atoms + + + NWChem Property Module + ---------------------- + + + allylic_radical IBO localization + + + NWChem DFT Module + ----------------- + + + allylic_radical IBO localization + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 25 + a2 5 + b1 18 + b2 7 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 23 + Alpha electrons : 12 + Beta electrons : 11 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 55 + number of shells: 28 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 70 10.0 590 + H 0.35 60 11.0 590 + Grid pruning is: on + Number of quadrature shells: 320 + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -115.47192514 + + Non-variational initial energy + ------------------------------ + + Total energy = -117.175105 + 1-e energy = -281.394383 + 2-e energy = 99.529834 + HOMO = -0.147082 + LUMO = 0.082612 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b1 3 a1 4 a1 5 b1 + 6 a1 7 a1 8 b1 9 b1 10 a1 + 11 b2 12 a2 13 b2 14 a1 15 a1 + 16 b1 17 a1 18 b1 19 a1 20 b1 + 21 b1 22 a1 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b1 3 a1 4 a1 5 b1 + 6 a1 7 a1 8 b1 9 b1 10 a1 + 11 b2 12 a2 13 b2 14 a1 15 a1 + 16 b1 17 a1 18 b1 19 a1 20 b1 + 21 b1 22 a1 + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + + Integral file = ./testjob.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 866317 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.289D+04 #integrals = 3.559D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./testjob.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 24 Max. recs in file = 4619938 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.46 25457148 + Stack Space remaining (MW): 26.21 26213660 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -117.2264534955 -1.82D+02 4.20D-03 7.87D-02 0.4 + 4.37D-03 7.80D-02 + d= 0,ls=0.0,diis 2 -117.2587196811 -3.23D-02 7.78D-04 1.26D-03 0.4 + 1.07D-03 1.84D-03 + d= 0,ls=0.0,diis 3 -117.2598149260 -1.10D-03 4.64D-04 8.89D-04 0.5 + 2.72D-04 3.90D-04 + d= 0,ls=0.0,diis 4 -117.2602063094 -3.91D-04 8.96D-05 3.18D-05 0.6 + 2.25D-04 1.42D-04 + d= 0,ls=0.0,diis 5 -117.2602941371 -8.78D-05 1.43D-04 2.90D-05 0.6 + 7.98D-05 6.96D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -117.2603166651 -2.25D-05 3.71D-05 4.15D-06 0.7 + 6.09D-05 7.84D-06 + d= 0,ls=0.0,diis 7 -117.2603215407 -4.88D-06 1.28D-05 2.23D-07 0.7 + 8.81D-06 1.11D-07 + d= 0,ls=0.0,diis 8 -117.2603216042 -6.36D-08 4.92D-06 1.14D-07 0.8 + 6.04D-06 1.72D-07 + + + Total DFT energy = -117.260321604226 + One electron energy = -284.181892305191 + Coulomb energy = 120.312079336051 + Exchange-Corr. energy = -18.079953400152 + Nuclear repulsion energy = 64.689444765066 + + Numeric. integr. density = 23.000000853201 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 6.0 6.0 + a2 1.0 0.0 + b1 4.0 4.0 + b2 1.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.019144D+01 Symmetry=a1 + MO Center= -3.2D-14, 1.0D-27, 3.9D-01, r^2= 1.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.952067 4 C s 1 0.198740 1 C s + 37 0.198740 6 C s 21 0.046701 4 C s + + Vector 2 Occ=1.000000D+00 E=-1.019007D+01 Symmetry=b1 + MO Center= 2.9D-11, 7.8D-19, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701862 1 C s 37 -0.701862 6 C s + 2 0.035620 1 C s 38 -0.035620 6 C s + + Vector 3 Occ=1.000000D+00 E=-1.018994D+01 Symmetry=a1 + MO Center= -2.9D-11, -1.7D-26, -1.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.673109 1 C s 37 0.673109 6 C s + 20 -0.281663 4 C s 2 0.034080 1 C s + 38 0.034080 6 C s + + Vector 4 Occ=1.000000D+00 E=-7.875894D-01 Symmetry=a1 + MO Center= 5.0D-15, -2.5D-17, 8.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.309509 4 C s 2 0.226557 1 C s + 38 0.226557 6 C s 6 0.188990 1 C s + 42 0.188990 6 C s 25 0.181774 4 C s + 20 -0.157778 4 C s 1 -0.116999 1 C s + 37 -0.116999 6 C s 35 0.078408 5 H s + + Vector 5 Occ=1.000000D+00 E=-6.775622D-01 Symmetry=b1 + MO Center= -5.4D-15, -2.6D-16, -1.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.291922 1 C s 38 -0.291922 6 C s + 6 0.265325 1 C s 42 -0.265325 6 C s + 22 0.213375 4 C px 1 -0.146878 1 C s + 37 0.146878 6 C s 18 0.110854 3 H s + 54 -0.110854 8 H s 16 0.097001 2 H s + + Vector 6 Occ=1.000000D+00 E=-5.546573D-01 Symmetry=a1 + MO Center= 1.1D-15, 7.9D-17, 4.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.244705 4 C s 25 0.225790 4 C s + 35 0.177421 5 H s 6 -0.162120 1 C s + 42 -0.162120 6 C s 24 0.153932 4 C pz + 2 -0.150295 1 C s 38 -0.150295 6 C s + 5 0.138568 1 C pz 41 0.138568 6 C pz + + Vector 7 Occ=1.000000D+00 E=-4.739162D-01 Symmetry=a1 + MO Center= 2.1D-15, 2.1D-17, 1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.272435 4 C pz 3 0.258895 1 C px + 39 -0.258895 6 C px 18 0.172194 3 H s + 54 0.172194 8 H s 5 0.134660 1 C pz + 41 0.134660 6 C pz 35 0.123062 5 H s + 19 0.110893 3 H s 55 0.110893 8 H s + + Vector 8 Occ=1.000000D+00 E=-4.318944D-01 Symmetry=b1 + MO Center= -9.1D-15, -4.1D-18, -4.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.304576 1 C pz 41 -0.304576 6 C pz + 22 0.302763 4 C px 16 -0.185944 2 H s + 52 0.185944 7 H s 17 -0.131875 2 H s + 53 0.131875 7 H s 3 -0.130192 1 C px + 39 -0.130192 6 C px 9 0.126798 1 C pz + + Vector 9 Occ=1.000000D+00 E=-3.826093D-01 Symmetry=b1 + MO Center= 6.4D-15, -1.1D-18, 4.8D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.319026 1 C px 39 0.319026 6 C px + 22 -0.255149 4 C px 18 0.204618 3 H s + 54 -0.204618 8 H s 19 0.195949 3 H s + 55 -0.195949 8 H s 7 0.125357 1 C px + 43 0.125357 6 C px 5 0.120630 1 C pz + + Vector 10 Occ=1.000000D+00 E=-3.580975D-01 Symmetry=a1 + MO Center= -1.9D-15, 1.4D-17, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.325098 4 C pz 5 -0.253720 1 C pz + 41 -0.253720 6 C pz 36 0.247735 5 H s + 35 0.239050 5 H s 17 0.183461 2 H s + 53 0.183461 7 H s 16 0.167195 2 H s + 52 0.167195 7 H s 28 0.095924 4 C pz + + Vector 11 Occ=1.000000D+00 E=-3.155329D-01 Symmetry=b2 + MO Center= 5.3D-15, -1.5D-16, 5.4D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.352195 4 C py 4 0.315364 1 C py + 40 0.315364 6 C py 8 0.215742 1 C py + 44 0.215742 6 C py 27 0.205267 4 C py + + Vector 12 Occ=1.000000D+00 E=-1.929868D-01 Symmetry=a2 + MO Center= -5.9D-15, 2.9D-16, -1.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.435275 1 C py 40 -0.435275 6 C py + 8 0.383745 1 C py 44 -0.383745 6 C py + 30 0.053428 4 C dxy + + Vector 13 Occ=0.000000D+00 E= 4.890987D-02 Symmetry=b2 + MO Center= 4.0D-16, -4.2D-16, 1.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.742887 4 C py 23 0.494038 4 C py + 8 -0.479756 1 C py 44 -0.479756 6 C py + 4 -0.283243 1 C py 40 -0.283243 6 C py + 11 -0.044094 1 C dxy 47 0.044094 6 C dxy + 14 0.029054 1 C dyz 50 0.029054 6 C dyz + + Vector 14 Occ=0.000000D+00 E= 1.104751D-01 Symmetry=a1 + MO Center= 5.4D-16, -3.1D-17, 6.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.062176 3 H s 55 1.062176 8 H s + 36 1.013713 5 H s 25 -0.950195 4 C s + 6 -0.888054 1 C s 42 -0.888054 6 C s + 7 -0.512130 1 C px 43 0.512130 6 C px + 28 -0.422910 4 C pz 17 0.361915 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.344455D-01 Symmetry=a1 + MO Center= 3.9D-14, -1.4D-17, -7.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.251323 2 H s 53 1.251323 7 H s + 36 -0.943937 5 H s 6 -0.877562 1 C s + 42 -0.877562 6 C s 9 0.569401 1 C pz + 45 0.569401 6 C pz 25 0.565100 4 C s + 28 0.278675 4 C pz 5 0.227735 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.506067D-01 Symmetry=b1 + MO Center= -4.1D-14, 1.3D-16, -4.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.774875 1 C s 42 -1.774875 6 C s + 17 -1.008690 2 H s 53 1.008690 7 H s + 19 -0.943304 3 H s 55 0.943304 8 H s + 26 -0.643813 4 C px 7 0.195376 1 C px + 43 0.195376 6 C px 2 0.138501 1 C s + + Vector 17 Occ=0.000000D+00 E= 1.954423D-01 Symmetry=b1 + MO Center= 3.8D-16, 2.5D-18, -2.9D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.319508 3 H s 55 -1.319508 8 H s + 17 -1.035376 2 H s 53 1.035376 7 H s + 9 -0.830809 1 C pz 45 0.830809 6 C pz + 7 -0.680088 1 C px 43 -0.680088 6 C px + 5 -0.238701 1 C pz 41 0.238701 6 C pz + + Vector 18 Occ=0.000000D+00 E= 1.999659D-01 Symmetry=a1 + MO Center= 1.2D-14, -8.2D-18, 7.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.196924 4 C s 36 -1.558443 5 H s + 19 0.966646 3 H s 55 0.966646 8 H s + 9 -0.957942 1 C pz 45 -0.957942 6 C pz + 28 0.747022 4 C pz 17 -0.703306 2 H s + 53 -0.703306 7 H s 6 -0.649042 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.087357D-01 Symmetry=a1 + MO Center= 1.6D-15, -3.3D-17, -2.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.443353 4 C s 28 -2.413506 4 C pz + 7 2.043869 1 C px 43 -2.043869 6 C px + 6 -1.868957 1 C s 42 -1.868957 6 C s + 36 1.335345 5 H s 19 -0.863600 3 H s + 55 -0.863600 8 H s 17 0.503457 2 H s + + Vector 20 Occ=0.000000D+00 E= 3.730297D-01 Symmetry=b1 + MO Center= -1.2D-14, -1.5D-17, -1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.400554 4 C px 6 -1.984631 1 C s + 42 1.984631 6 C s 9 -1.649824 1 C pz + 45 1.649824 6 C pz 7 1.581122 1 C px + 43 1.581122 6 C px 17 -1.070686 2 H s + 53 1.070686 7 H s 22 0.359473 4 C px + + Vector 21 Occ=0.000000D+00 E= 4.993834D-01 Symmetry=b1 + MO Center= 6.5D-16, 3.9D-17, 3.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.032454 4 C px 7 -0.495359 1 C px + 43 -0.495359 6 C px 22 -0.476636 4 C px + 9 0.405745 1 C pz 45 -0.405745 6 C pz + 6 -0.372762 1 C s 42 0.372762 6 C s + 5 -0.338940 1 C pz 41 0.338940 6 C pz + + Vector 22 Occ=0.000000D+00 E= 5.173637D-01 Symmetry=a1 + MO Center= 7.8D-16, 1.7D-15, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.582212 1 C px 43 -0.582212 6 C px + 3 -0.509268 1 C px 39 0.509268 6 C px + 18 -0.288713 3 H s 54 -0.288713 8 H s + 2 0.250541 1 C s 38 0.250541 6 C s + 6 -0.245895 1 C s 42 -0.245895 6 C s + + Vector 23 Occ=0.000000D+00 E= 5.255651D-01 Symmetry=b2 + MO Center= 1.1D-15, -8.9D-16, -1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.678296 1 C py 40 0.678296 6 C py + 8 -0.672551 1 C py 44 -0.672551 6 C py + 23 0.408212 4 C py 27 -0.163960 4 C py + 33 -0.061001 4 C dyz 11 -0.034594 1 C dxy + 47 0.034594 6 C dxy 14 0.031037 1 C dyz + + Vector 24 Occ=0.000000D+00 E= 5.897374D-01 Symmetry=a2 + MO Center= -6.0D-16, -6.1D-17, -2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.872708 1 C py 44 -0.872708 6 C py + 4 -0.746595 1 C py 40 0.746595 6 C py + 30 -0.101783 4 C dxy 11 0.049938 1 C dxy + 47 0.049938 6 C dxy + + Vector 25 Occ=0.000000D+00 E= 6.216112D-01 Symmetry=a1 + MO Center= -3.8D-15, -8.7D-16, 5.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.160720 4 C s 21 -0.593664 4 C s + 35 -0.541803 5 H s 2 -0.533280 1 C s + 38 -0.533280 6 C s 6 0.493805 1 C s + 42 0.493805 6 C s 9 0.427398 1 C pz + 45 0.427398 6 C pz 18 -0.301836 3 H s + + Vector 26 Occ=0.000000D+00 E= 6.440811D-01 Symmetry=a1 + MO Center= 4.7D-14, 9.1D-17, -3.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.879404 4 C s 9 -0.718417 1 C pz + 45 -0.718417 6 C pz 6 0.540189 1 C s + 42 0.540189 6 C s 21 -0.513749 4 C s + 7 0.488187 1 C px 43 -0.488187 6 C px + 16 -0.419258 2 H s 52 -0.419258 7 H s + + Vector 27 Occ=0.000000D+00 E= 6.575335D-01 Symmetry=b1 + MO Center= -3.8D-14, -9.6D-17, -1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.803179 4 C px 22 -0.674073 4 C px + 7 0.659369 1 C px 43 0.659369 6 C px + 6 0.523118 1 C s 42 -0.523118 6 C s + 16 -0.379205 2 H s 52 0.379205 7 H s + 18 -0.357264 3 H s 54 0.357264 8 H s + + Vector 28 Occ=0.000000D+00 E= 6.633980D-01 Symmetry=b2 + MO Center= 5.2D-17, 5.6D-16, 4.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.581315 4 C py 23 -0.996718 4 C py + 8 -0.751345 1 C py 44 -0.751345 6 C py + 4 0.321506 1 C py 40 0.321506 6 C py + 11 0.047041 1 C dxy 47 -0.047041 6 C dxy + 33 0.044518 4 C dyz + + Vector 29 Occ=0.000000D+00 E= 8.464557D-01 Symmetry=a1 + MO Center= -3.1D-14, 2.3D-17, -5.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.301288 4 C pz 9 -1.764844 1 C pz + 45 -1.764844 6 C pz 17 -1.494908 2 H s + 53 -1.494908 7 H s 6 1.073629 1 C s + 19 1.071625 3 H s 42 1.073629 6 C s + 55 1.071625 8 H s 7 -1.033651 1 C px + + Vector 30 Occ=0.000000D+00 E= 8.626675D-01 Symmetry=b1 + MO Center= 1.8D-14, -2.6D-18, -1.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.619782 1 C pz 45 -1.619782 6 C pz + 19 -1.493012 3 H s 55 1.493012 8 H s + 17 1.129982 2 H s 53 -1.129982 7 H s + 7 0.916104 1 C px 43 0.916104 6 C px + 26 -0.713957 4 C px 5 -0.676726 1 C pz + + Vector 31 Occ=0.000000D+00 E= 8.833233D-01 Symmetry=a1 + MO Center= -2.2D-15, -6.2D-18, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.486162 4 C pz 36 -2.429060 5 H s + 24 -0.937162 4 C pz 6 0.828182 1 C s + 42 0.828182 6 C s 35 0.715027 5 H s + 21 -0.581910 4 C s 25 0.523518 4 C s + 7 -0.481149 1 C px 43 0.481149 6 C px + + Vector 32 Occ=0.000000D+00 E= 9.215954D-01 Symmetry=a1 + MO Center= 1.8D-14, -6.1D-17, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.242249 4 C s 19 -1.175595 3 H s + 55 -1.175595 8 H s 6 1.120802 1 C s + 42 1.120802 6 C s 7 0.857390 1 C px + 43 -0.857390 6 C px 2 -0.718653 1 C s + 38 -0.718653 6 C s 17 -0.588252 2 H s + + Vector 33 Occ=0.000000D+00 E= 9.405175D-01 Symmetry=b1 + MO Center= -2.1D-15, 1.5D-17, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.588414 4 C px 7 1.422824 1 C px + 43 1.422824 6 C px 17 -1.163193 2 H s + 53 1.163193 7 H s 9 -1.151413 1 C pz + 45 1.151413 6 C pz 6 -1.014710 1 C s + 42 1.014710 6 C s 19 -0.679485 3 H s + + Vector 34 Occ=0.000000D+00 E= 9.945514D-01 Symmetry=b1 + MO Center= 5.5D-14, -7.7D-17, -1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.130016 1 C s 42 -4.130016 6 C s + 26 -2.570724 4 C px 2 -1.394886 1 C s + 38 1.394886 6 C s 7 -0.768769 1 C px + 43 -0.768769 6 C px 17 -0.677197 2 H s + 53 0.677197 7 H s 19 -0.563915 3 H s + + Vector 35 Occ=0.000000D+00 E= 1.116321D+00 Symmetry=b1 + MO Center= -5.3D-15, -1.0D-17, -2.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.458815 4 C px 9 -2.391694 1 C pz + 45 2.391694 6 C pz 6 -2.088155 1 C s + 42 2.088155 6 C s 19 0.752081 3 H s + 55 -0.752081 8 H s 17 -0.653128 2 H s + 53 0.653128 7 H s 18 0.570703 3 H s + + Vector 36 Occ=0.000000D+00 E= 1.136036D+00 Symmetry=a1 + MO Center= -7.3D-14, -2.4D-17, 3.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 6.019867 4 C s 6 -3.465096 1 C s + 42 -3.465096 6 C s 21 -1.571328 4 C s + 2 0.999257 1 C s 38 0.999257 6 C s + 9 -0.902995 1 C pz 45 -0.902995 6 C pz + 7 0.707987 1 C px 43 -0.707987 6 C px + + Vector 37 Occ=0.000000D+00 E= 1.324032D+00 Symmetry=a1 + MO Center= 4.0D-15, -8.2D-17, 3.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 4.802933 4 C pz 25 -3.657206 4 C s + 6 3.150575 1 C s 42 3.150575 6 C s + 7 -1.831442 1 C px 43 1.831442 6 C px + 36 -1.471117 5 H s 9 -1.452212 1 C pz + 45 -1.452212 6 C pz 21 0.836613 4 C s + + Vector 38 Occ=0.000000D+00 E= 1.363767D+00 Symmetry=a2 + MO Center= -3.4D-15, -6.1D-18, 6.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.977038 4 C dxy 11 -0.612249 1 C dxy + 47 -0.612249 6 C dxy 14 0.514480 1 C dyz + 50 -0.514480 6 C dyz 4 -0.125983 1 C py + 40 0.125983 6 C py + + Vector 39 Occ=0.000000D+00 E= 1.464994D+00 Symmetry=b2 + MO Center= -1.1D-15, -3.1D-17, 1.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.122325 4 C dyz 11 0.751855 1 C dxy + 47 -0.751855 6 C dxy 14 0.289870 1 C dyz + 50 0.289870 6 C dyz 23 0.147716 4 C py + 4 0.045745 1 C py 40 0.045745 6 C py + 27 -0.039799 4 C py + + Vector 40 Occ=0.000000D+00 E= 1.662901D+00 Symmetry=a2 + MO Center= -3.5D-15, -2.6D-17, -2.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.969638 1 C dyz 50 -0.969638 6 C dyz + 11 0.748505 1 C dxy 47 0.748505 6 C dxy + 8 -0.046891 1 C py 44 0.046891 6 C py + 4 0.032141 1 C py 40 -0.032141 6 C py + 30 -0.026174 4 C dxy + + Vector 41 Occ=0.000000D+00 E= 1.708594D+00 Symmetry=b2 + MO Center= 7.3D-15, 1.3D-19, -1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.186376 1 C dyz 50 1.186376 6 C dyz + 33 -0.446334 4 C dyz 27 -0.161436 4 C py + 8 0.112504 1 C py 44 0.112504 6 C py + 23 -0.088939 4 C py 11 -0.053411 1 C dxy + 47 0.053411 6 C dxy 4 -0.049333 1 C py + + Vector 42 Occ=0.000000D+00 E= 1.855904D+00 Symmetry=a1 + MO Center= -3.1D-15, -7.5D-18, 7.4D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.528929 4 C s 32 -0.617958 4 C dyy + 28 -0.600888 4 C pz 13 -0.573473 1 C dyy + 49 -0.573473 6 C dyy 7 0.504617 1 C px + 43 -0.504617 6 C px 21 -0.498308 4 C s + 34 0.435676 4 C dzz 18 -0.328060 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.913622D+00 Symmetry=b1 + MO Center= -1.6D-15, 5.6D-19, 7.1D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.107155 4 C dxz 26 -0.487225 4 C px + 15 0.437988 1 C dzz 51 -0.437988 6 C dzz + 10 -0.414988 1 C dxx 46 0.414988 6 C dxx + 16 -0.394860 2 H s 52 0.394860 7 H s + 2 0.273865 1 C s 38 -0.273865 6 C s + + Vector 44 Occ=0.000000D+00 E= 1.947782D+00 Symmetry=a1 + MO Center= -7.8D-16, 1.9D-17, 1.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.127875 4 C pz 12 0.756990 1 C dxz + 48 -0.756990 6 C dxz 35 -0.626151 5 H s + 25 -0.561612 4 C s 34 0.554063 4 C dzz + 29 -0.512869 4 C dxx 21 0.399315 4 C s + 6 0.312872 1 C s 42 0.312872 6 C s + + Vector 45 Occ=0.000000D+00 E= 2.101913D+00 Symmetry=b1 + MO Center= 5.5D-15, 9.5D-18, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.367107 1 C s 42 -1.367107 6 C s + 26 -0.975344 4 C px 13 -0.658017 1 C dyy + 49 0.658017 6 C dyy 12 0.653829 1 C dxz + 48 0.653829 6 C dxz 18 -0.535185 3 H s + 54 0.535185 8 H s 15 0.372899 1 C dzz + + Vector 46 Occ=0.000000D+00 E= 2.189658D+00 Symmetry=b2 + MO Center= 1.1D-15, 1.3D-16, 5.8D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.336057 4 C dyz 11 -1.065414 1 C dxy + 47 1.065414 6 C dxy 27 -0.440012 4 C py + 8 0.249083 1 C py 44 0.249083 6 C py + 14 0.221783 1 C dyz 50 0.221783 6 C dyz + 23 -0.096204 4 C py 4 0.026693 1 C py + + Vector 47 Occ=0.000000D+00 E= 2.216936D+00 Symmetry=a1 + MO Center= -2.7D-15, 5.0D-18, -1.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.667641 1 C dxz 48 -0.667641 6 C dxz + 15 0.609105 1 C dzz 25 -0.606195 4 C s + 51 0.609105 6 C dzz 21 0.586217 4 C s + 16 -0.460339 2 H s 52 -0.460339 7 H s + 32 0.444709 4 C dyy 6 0.390761 1 C s + + Vector 48 Occ=0.000000D+00 E= 2.314741D+00 Symmetry=b1 + MO Center= 2.2D-15, 4.6D-18, -1.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.192320 1 C dxz 48 1.192320 6 C dxz + 6 -0.791078 1 C s 42 0.791078 6 C s + 7 0.786820 1 C px 43 0.786820 6 C px + 22 0.612468 4 C px 16 0.415523 2 H s + 52 -0.415523 7 H s 13 0.399540 1 C dyy + + Vector 49 Occ=0.000000D+00 E= 2.443102D+00 Symmetry=a2 + MO Center= -5.6D-16, 6.7D-17, 1.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.654040 4 C dxy 11 0.862748 1 C dxy + 47 0.862748 6 C dxy 14 -0.609110 1 C dyz + 50 0.609110 6 C dyz 8 -0.129900 1 C py + 44 0.129900 6 C py 4 -0.085619 1 C py + 40 0.085619 6 C py + + Vector 50 Occ=0.000000D+00 E= 2.533427D+00 Symmetry=a1 + MO Center= -1.8D-15, 5.8D-18, 9.2D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.191104 4 C s 6 -1.848199 1 C s + 42 -1.848199 6 C s 28 -0.997763 4 C pz + 32 -0.859842 4 C dyy 7 0.757279 1 C px + 43 -0.757279 6 C px 10 -0.669902 1 C dxx + 46 -0.669902 6 C dxx 13 0.523227 1 C dyy + + Vector 51 Occ=0.000000D+00 E= 2.778110D+00 Symmetry=b1 + MO Center= 4.2D-15, 9.3D-19, 1.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.994653 4 C dxz 26 1.832278 4 C px + 6 -1.425226 1 C s 42 1.425226 6 C s + 9 -0.772377 1 C pz 45 0.772377 6 C pz + 10 -0.693518 1 C dxx 46 0.693518 6 C dxx + 22 0.587356 4 C px 7 0.580886 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.904610D+00 Symmetry=a1 + MO Center= 1.1D-15, 1.2D-17, 1.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.749688 4 C s 12 1.130343 1 C dxz + 48 -1.130343 6 C dxz 29 1.052800 4 C dxx + 6 -0.892805 1 C s 42 -0.892805 6 C s + 34 -0.815443 4 C dzz 28 -0.760417 4 C pz + 7 0.527528 1 C px 43 -0.527528 6 C px + + Vector 53 Occ=0.000000D+00 E= 4.069168D+00 Symmetry=a1 + MO Center= 1.5D-14, 1.6D-18, 3.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.860006 4 C s 2 1.783752 1 C s + 38 1.783752 6 C s 32 -1.118573 4 C dyy + 34 -1.063242 4 C dzz 15 -1.026317 1 C dzz + 51 -1.026317 6 C dzz 13 -1.011424 1 C dyy + 49 -1.011424 6 C dyy 10 -1.005816 1 C dxx + + Vector 54 Occ=0.000000D+00 E= 4.132941D+00 Symmetry=b1 + MO Center= -1.6D-14, 3.2D-18, -2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.109301 1 C s 38 -2.109301 6 C s + 6 1.402044 1 C s 10 -1.403387 1 C dxx + 42 -1.402044 6 C s 46 1.403387 6 C dxx + 13 -1.300055 1 C dyy 15 -1.305840 1 C dzz + 49 1.300055 6 C dyy 51 1.305840 6 C dzz + + Vector 55 Occ=0.000000D+00 E= 4.378798D+00 Symmetry=a1 + MO Center= 7.8D-18, -6.2D-19, 2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.305576 4 C s 25 2.249791 4 C s + 29 -1.981788 4 C dxx 34 -1.533685 4 C dzz + 6 -1.404717 1 C s 32 -1.411679 4 C dyy + 42 -1.404717 6 C s 2 -1.226340 1 C s + 38 -1.226340 6 C s 10 1.041020 1 C dxx + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.019474D+01 Symmetry=a1 + MO Center= -8.8D-17, -4.6D-30, 4.4D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.992296 4 C s 21 0.049641 4 C s + + Vector 2 Occ=1.000000D+00 E=-1.018112D+01 Symmetry=b1 + MO Center= 5.0D-10, -3.5D-17, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702106 1 C s 37 -0.702106 6 C s + 2 0.033995 1 C s 38 -0.033995 6 C s + + Vector 3 Occ=1.000000D+00 E=-1.018110D+01 Symmetry=a1 + MO Center= -5.0D-10, -4.4D-27, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701782 1 C s 37 0.701782 6 C s + 2 0.033779 1 C s 38 0.033779 6 C s + 20 -0.029557 4 C s + + Vector 4 Occ=1.000000D+00 E=-7.769008D-01 Symmetry=a1 + MO Center= -3.0D-15, -3.4D-17, 1.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.331598 4 C s 25 0.223429 4 C s + 2 0.209418 1 C s 38 0.209418 6 C s + 20 -0.167496 4 C s 6 0.155659 1 C s + 42 0.155659 6 C s 1 -0.109586 1 C s + 37 -0.109586 6 C s 35 0.085654 5 H s + + Vector 5 Occ=1.000000D+00 E=-6.523638D-01 Symmetry=b1 + MO Center= 1.5D-16, 7.0D-17, -1.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.283500 1 C s 38 -0.283500 6 C s + 6 0.227390 1 C s 42 -0.227390 6 C s + 22 0.225704 4 C px 1 -0.143150 1 C s + 37 0.143150 6 C s 18 0.118511 3 H s + 54 -0.118511 8 H s 16 0.101912 2 H s + + Vector 6 Occ=1.000000D+00 E=-5.479289D-01 Symmetry=a1 + MO Center= 6.0D-15, 3.5D-31, 7.0D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.227759 4 C s 25 0.206542 4 C s + 35 0.176909 5 H s 24 0.171048 4 C pz + 2 -0.156381 1 C s 38 -0.156381 6 C s + 6 -0.149238 1 C s 42 -0.149238 6 C s + 16 -0.142813 2 H s 52 -0.142813 7 H s + + Vector 7 Occ=1.000000D+00 E=-4.691647D-01 Symmetry=a1 + MO Center= -1.8D-14, 7.2D-17, 2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.277367 4 C pz 3 0.256734 1 C px + 39 -0.256734 6 C px 18 0.179240 3 H s + 54 0.179240 8 H s 5 0.122014 1 C pz + 19 0.122187 3 H s 35 0.122149 5 H s + 41 0.122014 6 C pz 55 0.122187 8 H s + + Vector 8 Occ=1.000000D+00 E=-4.259626D-01 Symmetry=b1 + MO Center= 2.3D-15, 1.8D-17, -4.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.310586 4 C px 5 0.296500 1 C pz + 41 -0.296500 6 C pz 16 -0.191491 2 H s + 52 0.191491 7 H s 17 -0.142955 2 H s + 53 0.142955 7 H s 3 -0.129585 1 C px + 39 -0.129585 6 C px 9 0.116956 1 C pz + + Vector 9 Occ=1.000000D+00 E=-3.768311D-01 Symmetry=b1 + MO Center= -7.0D-15, 1.2D-17, 5.9D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.310358 1 C px 39 0.310358 6 C px + 22 -0.261922 4 C px 18 0.209723 3 H s + 19 0.209612 3 H s 54 -0.209723 8 H s + 55 -0.209612 8 H s 5 0.120007 1 C pz + 41 -0.120007 6 C pz 7 0.115093 1 C px + + Vector 10 Occ=1.000000D+00 E=-3.555026D-01 Symmetry=a1 + MO Center= 2.1D-14, -1.7D-17, 9.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.323425 4 C pz 5 -0.251006 1 C pz + 41 -0.251006 6 C pz 36 0.242927 5 H s + 35 0.232571 5 H s 17 0.193946 2 H s + 53 0.193946 7 H s 16 0.172854 2 H s + 52 0.172854 7 H s 18 -0.097878 3 H s + + Vector 11 Occ=1.000000D+00 E=-2.835423D-01 Symmetry=b2 + MO Center= -2.2D-15, -4.1D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.442357 4 C py 27 0.298528 4 C py + 4 0.239399 1 C py 40 0.239399 6 C py + 8 0.163551 1 C py 44 0.163551 6 C py + + Vector 12 Occ=0.000000D+00 E=-6.761653D-02 Symmetry=a2 + MO Center= 2.3D-15, -7.4D-17, -1.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.428097 1 C py 44 -0.428097 6 C py + 4 0.394844 1 C py 40 -0.394844 6 C py + 30 0.060469 4 C dxy + + Vector 13 Occ=0.000000D+00 E= 7.656088D-02 Symmetry=b2 + MO Center= -1.8D-16, 4.4D-16, 4.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.697685 4 C py 8 -0.549964 1 C py + 44 -0.549964 6 C py 23 0.446269 4 C py + 4 -0.291966 1 C py 40 -0.291966 6 C py + 33 0.035516 4 C dyz 11 -0.034002 1 C dxy + 47 0.034002 6 C dxy 14 0.025565 1 C dyz + + Vector 14 Occ=0.000000D+00 E= 1.140651D-01 Symmetry=a1 + MO Center= -2.7D-15, -4.8D-17, 8.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.200264 5 H s 25 1.141660 4 C s + 19 -1.010472 3 H s 55 -1.010472 8 H s + 6 0.711198 1 C s 42 0.711198 6 C s + 7 0.513141 1 C px 43 -0.513141 6 C px + 28 0.470279 4 C pz 24 0.240722 4 C pz + + Vector 15 Occ=0.000000D+00 E= 1.390082D-01 Symmetry=a1 + MO Center= -3.4D-16, 1.3D-16, -9.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.297363 2 H s 53 1.297363 7 H s + 6 -0.992114 1 C s 42 -0.992114 6 C s + 36 -0.785627 5 H s 9 0.576911 1 C pz + 45 0.576911 6 C pz 25 0.365577 4 C s + 28 0.229626 4 C pz 5 0.220610 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.597482D-01 Symmetry=b1 + MO Center= -7.3D-15, -7.1D-17, -4.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.773036 1 C s 42 -1.773036 6 C s + 17 -1.015291 2 H s 53 1.015291 7 H s + 19 -0.971727 3 H s 55 0.971727 8 H s + 26 -0.614711 4 C px 7 0.227097 1 C px + 43 0.227097 6 C px 2 0.138620 1 C s + + Vector 17 Occ=0.000000D+00 E= 1.995138D-01 Symmetry=b1 + MO Center= 1.4D-13, -5.2D-18, -3.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.311277 3 H s 55 -1.311277 8 H s + 17 -1.056658 2 H s 53 1.056658 7 H s + 9 -0.842794 1 C pz 45 0.842794 6 C pz + 7 -0.679599 1 C px 43 -0.679599 6 C px + 5 -0.239504 1 C pz 41 0.239504 6 C pz + + Vector 18 Occ=0.000000D+00 E= 2.028556D-01 Symmetry=a1 + MO Center= -1.3D-13, -4.3D-16, 7.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.099978 4 C s 36 -1.526444 5 H s + 19 1.035244 3 H s 55 1.035244 8 H s + 9 -0.962849 1 C pz 45 -0.962849 6 C pz + 28 0.760791 4 C pz 17 -0.696301 2 H s + 53 -0.696301 7 H s 6 -0.667051 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.114851D-01 Symmetry=a1 + MO Center= -2.5D-15, -1.4D-16, -2.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.500319 4 C s 28 -2.411788 4 C pz + 7 2.047145 1 C px 43 -2.047145 6 C px + 6 -1.910944 1 C s 42 -1.910944 6 C s + 36 1.309739 5 H s 19 -0.834764 3 H s + 55 -0.834764 8 H s 17 0.516670 2 H s + + Vector 20 Occ=0.000000D+00 E= 3.768865D-01 Symmetry=b1 + MO Center= -3.2D-15, -2.9D-31, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.437614 4 C px 6 -2.016033 1 C s + 42 2.016033 6 C s 9 -1.656339 1 C pz + 45 1.656339 6 C pz 7 1.582232 1 C px + 43 1.582232 6 C px 17 -1.059208 2 H s + 53 1.059208 7 H s 22 0.341559 4 C px + + Vector 21 Occ=0.000000D+00 E= 5.028433D-01 Symmetry=b1 + MO Center= 1.9D-15, 1.4D-16, 3.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.021134 4 C px 7 -0.505202 1 C px + 43 -0.505202 6 C px 22 -0.485513 4 C px + 9 0.404882 1 C pz 45 -0.404882 6 C pz + 6 -0.364198 1 C s 42 0.364198 6 C s + 5 -0.332847 1 C pz 41 0.332847 6 C pz + + Vector 22 Occ=0.000000D+00 E= 5.202561D-01 Symmetry=a1 + MO Center= -7.1D-16, -1.1D-15, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.555773 1 C px 43 -0.555773 6 C px + 3 -0.501161 1 C px 39 0.501161 6 C px + 18 -0.290099 3 H s 54 -0.290099 8 H s + 16 0.250158 2 H s 52 0.250158 7 H s + 2 0.246382 1 C s 38 0.246382 6 C s + + Vector 23 Occ=0.000000D+00 E= 5.571645D-01 Symmetry=b2 + MO Center= 1.5D-17, 1.2D-15, 4.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.614597 1 C py 40 0.614597 6 C py + 23 0.597619 4 C py 27 -0.529409 4 C py + 8 -0.465392 1 C py 44 -0.465392 6 C py + 33 -0.075274 4 C dyz 11 -0.042663 1 C dxy + 47 0.042663 6 C dxy 14 0.028284 1 C dyz + + Vector 24 Occ=0.000000D+00 E= 6.241132D-01 Symmetry=a1 + MO Center= 4.1D-17, 2.9D-16, 6.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.099269 4 C s 35 -0.574098 5 H s + 21 -0.549661 4 C s 9 0.490151 1 C pz + 45 0.490151 6 C pz 2 -0.483123 1 C s + 38 -0.483123 6 C s 6 0.375126 1 C s + 42 0.375126 6 C s 5 -0.304644 1 C pz + + Vector 25 Occ=0.000000D+00 E= 6.352573D-01 Symmetry=a2 + MO Center= 8.4D-15, -1.9D-15, -2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.851980 1 C py 44 -0.851980 6 C py + 4 -0.767113 1 C py 40 0.767113 6 C py + 30 -0.114976 4 C dxy 11 0.050706 1 C dxy + 47 0.050706 6 C dxy + + Vector 26 Occ=0.000000D+00 E= 6.548109D-01 Symmetry=a1 + MO Center= 1.9D-16, 1.3D-16, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.052954 4 C s 9 -0.661538 1 C pz + 45 -0.661538 6 C pz 21 -0.605618 4 C s + 6 0.597462 1 C s 42 0.597462 6 C s + 7 0.524471 1 C px 43 -0.524471 6 C px + 16 -0.419259 2 H s 52 -0.419259 7 H s + + Vector 27 Occ=0.000000D+00 E= 6.662205D-01 Symmetry=b2 + MO Center= -8.3D-15, 1.7D-17, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.506410 4 C py 23 -0.881895 4 C py + 8 -0.865502 1 C py 44 -0.865502 6 C py + 4 0.471442 1 C py 40 0.471442 6 C py + 11 0.038261 1 C dxy 47 -0.038261 6 C dxy + 33 0.027194 4 C dyz + + Vector 28 Occ=0.000000D+00 E= 6.717053D-01 Symmetry=b1 + MO Center= 6.7D-18, 1.7D-15, -1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.837672 4 C px 22 -0.700328 4 C px + 7 0.678637 1 C px 43 0.678637 6 C px + 6 0.495234 1 C s 42 -0.495234 6 C s + 16 -0.379357 2 H s 52 0.379357 7 H s + 18 -0.348244 3 H s 54 0.348244 8 H s + + Vector 29 Occ=0.000000D+00 E= 8.520725D-01 Symmetry=a1 + MO Center= 1.0D-15, -1.6D-17, -4.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.457751 4 C pz 9 -1.758125 1 C pz + 45 -1.758125 6 C pz 17 -1.449322 2 H s + 53 -1.449322 7 H s 36 -1.175460 5 H s + 19 1.098130 3 H s 55 1.098130 8 H s + 7 -1.077018 1 C px 43 1.077018 6 C px + + Vector 30 Occ=0.000000D+00 E= 8.688124D-01 Symmetry=b1 + MO Center= 1.3D-15, -5.8D-18, -1.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.597590 1 C pz 45 -1.597590 6 C pz + 19 -1.451285 3 H s 55 1.451285 8 H s + 17 1.143315 2 H s 53 -1.143315 7 H s + 7 0.883049 1 C px 43 0.883049 6 C px + 5 -0.687320 1 C pz 26 -0.684001 4 C px + + Vector 31 Occ=0.000000D+00 E= 8.814865D-01 Symmetry=a1 + MO Center= -2.6D-16, 5.4D-17, 1.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -2.366623 5 H s 28 2.321887 4 C pz + 24 -0.896338 4 C pz 6 0.747294 1 C s + 42 0.747294 6 C s 35 0.710213 5 H s + 25 0.617774 4 C s 21 -0.604905 4 C s + 7 -0.391498 1 C px 43 0.391498 6 C px + + Vector 32 Occ=0.000000D+00 E= 9.300733D-01 Symmetry=a1 + MO Center= 1.1D-13, -1.5D-17, -1.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.450458 4 C s 19 -1.125088 3 H s + 55 -1.125088 8 H s 6 0.986474 1 C s + 42 0.986474 6 C s 7 0.867397 1 C px + 43 -0.867397 6 C px 2 -0.691022 1 C s + 38 -0.691022 6 C s 17 -0.606399 2 H s + + Vector 33 Occ=0.000000D+00 E= 9.475574D-01 Symmetry=b1 + MO Center= -1.3D-13, -3.0D-18, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.582639 4 C px 7 1.434236 1 C px + 43 1.434236 6 C px 17 -1.137535 2 H s + 53 1.137535 7 H s 9 -1.131585 1 C pz + 45 1.131585 6 C pz 6 -1.047775 1 C s + 42 1.047775 6 C s 19 -0.696168 3 H s + + Vector 34 Occ=0.000000D+00 E= 1.012077D+00 Symmetry=b1 + MO Center= 1.3D-13, 5.1D-17, -1.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.147133 1 C s 42 -4.147133 6 C s + 26 -2.585887 4 C px 2 -1.392914 1 C s + 38 1.392914 6 C s 7 -0.743497 1 C px + 43 -0.743497 6 C px 17 -0.655361 2 H s + 53 0.655361 7 H s 19 -0.582730 3 H s + + Vector 35 Occ=0.000000D+00 E= 1.121951D+00 Symmetry=b1 + MO Center= 3.4D-13, -2.1D-17, -3.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.426464 4 C px 9 -2.401597 1 C pz + 45 2.401597 6 C pz 6 -2.051000 1 C s + 42 2.051000 6 C s 19 0.769800 3 H s + 55 -0.769800 8 H s 17 -0.668465 2 H s + 53 0.668465 7 H s 18 0.566084 3 H s + + Vector 36 Occ=0.000000D+00 E= 1.142663D+00 Symmetry=a1 + MO Center= -4.8D-13, 3.2D-17, 3.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 5.900483 4 C s 6 -3.482659 1 C s + 42 -3.482659 6 C s 21 -1.529561 4 C s + 2 1.026622 1 C s 38 1.026622 6 C s + 9 -0.906502 1 C pz 45 -0.906502 6 C pz + 7 0.666599 1 C px 43 -0.666599 6 C px + + Vector 37 Occ=0.000000D+00 E= 1.325929D+00 Symmetry=a1 + MO Center= 1.8D-14, 3.0D-18, 3.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 4.804745 4 C pz 25 -3.700914 4 C s + 6 3.192136 1 C s 42 3.192136 6 C s + 7 -1.833731 1 C px 43 1.833731 6 C px + 36 -1.464407 5 H s 9 -1.452669 1 C pz + 45 -1.452669 6 C pz 21 0.853267 4 C s + + Vector 38 Occ=0.000000D+00 E= 1.385096D+00 Symmetry=a2 + MO Center= 2.7D-17, -3.7D-18, 7.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.015955 4 C dxy 11 -0.593627 1 C dxy + 47 -0.593627 6 C dxy 14 0.495927 1 C dyz + 50 -0.495927 6 C dyz 4 -0.135300 1 C py + 40 0.135300 6 C py + + Vector 39 Occ=0.000000D+00 E= 1.478302D+00 Symmetry=b2 + MO Center= -6.6D-18, -5.4D-19, 1.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.186783 4 C dyz 11 0.716035 1 C dxy + 47 -0.716035 6 C dxy 14 0.244057 1 C dyz + 50 0.244057 6 C dyz 23 0.144841 4 C py + 4 0.053246 1 C py 40 0.053246 6 C py + 27 -0.051846 4 C py + + Vector 40 Occ=0.000000D+00 E= 1.707307D+00 Symmetry=a2 + MO Center= 7.1D-15, 2.5D-17, -2.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.972016 1 C dyz 50 -0.972016 6 C dyz + 11 0.745555 1 C dxy 47 0.745555 6 C dxy + 8 -0.046443 1 C py 44 0.046443 6 C py + 4 0.032172 1 C py 40 -0.032172 6 C py + + Vector 41 Occ=0.000000D+00 E= 1.748061D+00 Symmetry=b2 + MO Center= -6.7D-15, -2.1D-18, -1.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.194517 1 C dyz 50 1.194517 6 C dyz + 33 -0.417132 4 C dyz 27 -0.150229 4 C py + 8 0.106413 1 C py 44 0.106413 6 C py + 23 -0.079890 4 C py 4 -0.048399 1 C py + 40 -0.048399 6 C py + + Vector 42 Occ=0.000000D+00 E= 1.878364D+00 Symmetry=a1 + MO Center= -5.4D-16, -2.2D-17, 1.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.584048 4 C s 32 -0.652518 4 C dyy + 34 0.526636 4 C dzz 13 -0.518691 1 C dyy + 49 -0.518691 6 C dyy 7 0.502139 1 C px + 43 -0.502139 6 C px 28 -0.489864 4 C pz + 21 -0.455578 4 C s 35 -0.428338 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.918223D+00 Symmetry=b1 + MO Center= 3.6D-15, 9.0D-18, 2.7D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.116981 4 C dxz 26 -0.531814 4 C px + 15 0.451231 1 C dzz 51 -0.451231 6 C dzz + 16 -0.406581 2 H s 52 0.406581 7 H s + 10 -0.400554 1 C dxx 46 0.400554 6 C dxx + 3 -0.270794 1 C px 39 -0.270794 6 C px + + Vector 44 Occ=0.000000D+00 E= 1.954984D+00 Symmetry=a1 + MO Center= -2.9D-15, 2.7D-18, 1.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.205644 4 C pz 25 -0.818059 4 C s + 12 0.727418 1 C dxz 48 -0.727418 6 C dxz + 35 -0.566959 5 H s 29 -0.535841 4 C dxx + 34 0.486510 4 C dzz 21 0.461366 4 C s + 6 0.374202 1 C s 42 0.374202 6 C s + + Vector 45 Occ=0.000000D+00 E= 2.140517D+00 Symmetry=b1 + MO Center= 5.0D-16, 3.1D-17, -1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.269775 1 C s 42 -1.269775 6 C s + 26 -0.898428 4 C px 12 0.762604 1 C dxz + 48 0.762604 6 C dxz 13 -0.618942 1 C dyy + 49 0.618942 6 C dyy 18 -0.557648 3 H s + 54 0.557648 8 H s 15 0.329000 1 C dzz + + Vector 46 Occ=0.000000D+00 E= 2.208672D+00 Symmetry=b2 + MO Center= 3.8D-16, -1.2D-16, 3.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.288523 4 C dyz 11 -1.091455 1 C dxy + 47 1.091455 6 C dxy 27 -0.438209 4 C py + 8 0.248659 1 C py 44 0.248659 6 C py + 14 0.233511 1 C dyz 50 0.233511 6 C dyz + 23 -0.100501 4 C py 4 0.025523 1 C py + + Vector 47 Occ=0.000000D+00 E= 2.221835D+00 Symmetry=a1 + MO Center= 2.2D-15, -1.7D-18, -1.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.663944 1 C dxz 48 -0.663944 6 C dxz + 15 0.624799 1 C dzz 51 0.624799 6 C dzz + 21 0.559382 4 C s 25 -0.544353 4 C s + 16 -0.466969 2 H s 52 -0.466969 7 H s + 32 0.414591 4 C dyy 6 0.389316 1 C s + + Vector 48 Occ=0.000000D+00 E= 2.332996D+00 Symmetry=b1 + MO Center= -9.4D-17, 7.6D-17, -2.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.123845 1 C dxz 48 1.123845 6 C dxz + 6 -0.899150 1 C s 42 0.899150 6 C s + 7 0.791088 1 C px 43 0.791088 6 C px + 22 0.594867 4 C px 13 0.457673 1 C dyy + 49 -0.457673 6 C dyy 16 0.433024 2 H s + + Vector 49 Occ=0.000000D+00 E= 2.459175D+00 Symmetry=a2 + MO Center= -1.2D-15, -3.2D-17, 1.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.629339 4 C dxy 11 0.878132 1 C dxy + 47 0.878132 6 C dxy 14 -0.620588 1 C dyz + 50 0.620588 6 C dyz 8 -0.129188 1 C py + 44 0.129188 6 C py 4 -0.086018 1 C py + 40 0.086018 6 C py + + Vector 50 Occ=0.000000D+00 E= 2.544212D+00 Symmetry=a1 + MO Center= -8.1D-16, -3.0D-17, 7.4D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.129233 4 C s 6 -1.842098 1 C s + 42 -1.842098 6 C s 28 -0.968728 4 C pz + 32 -0.832374 4 C dyy 7 0.738536 1 C px + 43 -0.738536 6 C px 10 -0.679052 1 C dxx + 46 -0.679052 6 C dxx 13 0.546774 1 C dyy + + Vector 51 Occ=0.000000D+00 E= 2.781456D+00 Symmetry=b1 + MO Center= -4.7D-15, -4.8D-19, 1.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.986705 4 C dxz 26 1.837413 4 C px + 6 -1.437737 1 C s 42 1.437737 6 C s + 9 -0.774544 1 C pz 45 0.774544 6 C pz + 10 -0.700884 1 C dxx 46 0.700884 6 C dxx + 22 0.591318 4 C px 7 0.585709 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.907000D+00 Symmetry=a1 + MO Center= -2.4D-16, 1.2D-17, 1.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.747237 4 C s 12 1.134931 1 C dxz + 48 -1.134931 6 C dxz 29 1.045457 4 C dxx + 6 -0.893102 1 C s 42 -0.893102 6 C s + 34 -0.816603 4 C dzz 28 -0.756706 4 C pz + 7 0.527041 1 C px 43 -0.527041 6 C px + + Vector 53 Occ=0.000000D+00 E= 4.080901D+00 Symmetry=a1 + MO Center= 9.1D-16, -1.7D-18, 6.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.964956 4 C s 2 1.726785 1 C s + 38 1.726785 6 C s 32 -1.183113 4 C dyy + 34 -1.133883 4 C dzz 29 -1.084569 4 C dxx + 15 -0.982425 1 C dzz 51 -0.982425 6 C dzz + 13 -0.976638 1 C dyy 49 -0.976638 6 C dyy + + Vector 54 Occ=0.000000D+00 E= 4.156034D+00 Symmetry=b1 + MO Center= -3.6D-14, -8.2D-19, -2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.112558 1 C s 38 -2.112558 6 C s + 6 1.397836 1 C s 10 -1.401868 1 C dxx + 42 -1.397836 6 C s 46 1.401868 6 C dxx + 13 -1.301436 1 C dyy 15 -1.305459 1 C dzz + 49 1.301436 6 C dyy 51 1.305459 6 C dzz + + Vector 55 Occ=0.000000D+00 E= 4.383931D+00 Symmetry=a1 + MO Center= 3.9D-14, 1.2D-18, 1.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.212183 4 C s 25 2.210254 4 C s + 29 -1.932722 4 C dxx 34 -1.480857 4 C dzz + 6 -1.427963 1 C s 42 -1.427963 6 C s + 32 -1.356486 4 C dyy 2 -1.311905 1 C s + 38 -1.311905 6 C s 10 1.087728 1 C dxx + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 0.967 1.000 0.967 0.998 0.999 0.998 0.999 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.985 0.999 0.984 0.987 0.988 0.999 1.000 0.999 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 28 27 29 30 + overlap 1.000 1.000 0.975 0.999 0.992 0.992 0.999 0.976 0.997 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 40 + overlap 0.997 0.999 0.999 1.000 1.000 0.999 1.000 1.000 0.998 1.000 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 47 48 49 50 + overlap 0.999 0.990 0.999 0.992 0.995 0.999 0.999 0.996 1.000 0.999 + + + alpha 51 52 53 54 55 + beta 51 52 53 54 55 + overlap 1.000 1.000 0.999 1.000 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7823 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.00000000 y = 0.00000000 z = 0.01402197 + + moments of inertia (a.u.) + ------------------ + 32.956100368337 0.000000000000 0.000000000000 + 0.000000000000 209.357428735927 0.000000000000 + 0.000000000000 0.000000000000 176.401328367590 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -12.000000 -11.000000 23.000000 + + 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 0.029417 0.297778 -0.268360 -0.000000 + + 2 2 0 0 -13.057064 -65.484941 -58.407650 110.835527 + 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 -16.001954 -9.089789 -6.912165 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -12.950424 -20.189863 -19.682288 26.921727 + + + Parallel integral file used 9 records with 0 large values + + + +-------------------------------------------------------------------------------- + + **************************** + *** ORBITAL LOCALIZATION *** + **************************** + + IAO-IBO localization + -------------------- + (occ and virt orbitals) + + UNRESTRICTED calculation + + ====== + Spin 1 + ====== + Basis "iao basis" -> "iao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.42737049E+02 0.009164 + 1 S 1.36180025E+02 0.049361 + 1 S 3.80982635E+01 0.168538 + 1 S 1.30877818E+01 0.370563 + 1 S 5.08236865E+00 0.416492 + 1 S 2.09320008E+00 0.130334 + + 2 S 3.04972395E+01 -0.013253 + 2 S 6.03619960E+00 -0.046992 + 2 S 1.87604634E+00 -0.033785 + 2 S 7.21782647E-01 0.250242 + 2 S 3.13470695E-01 0.595117 + 2 S 1.43686555E-01 0.240706 + + 3 P 3.04972395E+01 0.003760 + 3 P 6.03619960E+00 0.037679 + 3 P 1.87604634E+00 0.173897 + 3 P 7.21782647E-01 0.418036 + 3 P 3.13470695E-01 0.425860 + 3 P 1.43686555E-01 0.101708 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.55232212E+01 0.009164 + 1 S 6.51314373E+00 0.049361 + 1 S 1.82214290E+00 0.168538 + 1 S 6.25955266E-01 0.370563 + 1 S 2.43076747E-01 0.416492 + 1 S 1.00112428E-01 0.130334 + + + + Summary of "iao basis" -> "iao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C STO-6G 3 5 2s1p + H STO-6G 1 1 1s + + + + IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 + Significant deviations from zero may indicate + elevated numerical noise in the IAO generation + + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for CMOs in the IAO basis + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.2221048180 3.9203211597 0.00D+00 + 2 2.5158058741 1.8009209511 7.85D-01 + 3 2.0298484265 1.6763692530 3.01D-01 + 4 2.0299137638 1.6758126183 3.28D-02 + 5 2.0299156297 1.6758142466 7.96D-04 + 6 2.0299156265 1.6758142475 8.28D-06 + 7 2.0299156263 1.6758142474 6.32D-08 + 8 2.0299156263 1.6758142474 0.00D+00 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for IBOs in the IAO basis + + IAO-IBO localized orbitals + + 1 -10.167032 1.000 1( 1.00) + 2 -10.167032 1.000 6( 1.00) + 3 -10.166338 1.000 4( 1.00) + 4 -0.604638 1.000 1( 0.51) 4( 0.49) + 5 -0.604638 1.000 6( 0.51) 4( 0.49) + 6 -0.508921 1.000 6( 0.54) 8( 0.46) + 7 -0.508921 1.000 1( 0.54) 3( 0.46) + 8 -0.506698 1.000 1( 0.54) 2( 0.46) + 9 -0.506698 1.000 6( 0.54) 7( 0.46) + 10 -0.496862 1.000 4( 0.52) 5( 0.48) + 11 -0.254260 1.000 6( 0.78) 4( 0.20) 1( 0.01) + 12 -0.254260 1.000 1( 0.78) 4( 0.20) 6( 0.01) + + + IBO localization (occ): IBOs will be stored + in file locorb.movecs, number + 1 to 12 + + + IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 + Significant deviations from zero may indicate + elevated numerical noise in the IAO generation + + non-zero singular values: 8 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for CMOs in the IAO basis + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 4.7031131004 3.3016795118 0.00D+00 + 2 2.3150314351 2.0735786161 6.78D-01 + 3 2.2982830800 2.0448341721 1.35D-01 + 4 2.2982608689 2.0448239504 5.31D-03 + 5 2.2982608435 2.0448237682 8.38D-05 + 6 2.2982608435 2.0448237682 5.35D-06 + 7 2.2982608435 2.0448237681 1.44D-08 + 8 2.2982608435 2.0448237680 3.73D-09 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for IBOs in the IAO basis + + IAO-IBO localized orbitals + + 1 0.106693 0.000 4( 0.59) 1( 0.20) 6( 0.20) + 2 0.440568 0.000 7( 0.53) 6( 0.46) + 3 0.440568 0.000 2( 0.53) 1( 0.46) + 4 0.441301 0.000 8( 0.54) 6( 0.46) + 5 0.441301 0.000 3( 0.54) 1( 0.46) + 6 0.451580 0.000 5( 0.52) 4( 0.48) + 7 0.553018 0.000 4( 0.51) 1( 0.49) + 8 0.553018 0.000 4( 0.51) 6( 0.49) + + + IBO localization (vir): IBOs will be stored + in file locorb.movecs, number + 13 to 20 + + IBO transformation (occ.) written to file + ./testjob.lmotrans_A + + ====== + Spin 2 + ====== + + IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 + Significant deviations from zero may indicate + elevated numerical noise in the IAO generation + + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for CMOs in the IAO basis + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.4228858707 4.0514866125 0.00D+00 + 2 2.4932638396 1.9087989589 7.85D-01 + 3 2.3650454255 1.7690811136 3.00D-01 + 4 2.3650454255 1.7685447145 1.97D-02 + 5 2.3650454255 1.7685448937 4.84D-04 + 6 2.3650454255 1.7685448944 4.65D-06 + 7 2.3650454255 1.7685448944 3.73D-08 + 8 2.3650454255 1.7685448944 3.73D-09 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for IBOs in the IAO basis + + IAO-IBO localized orbitals + + 1 -10.169001 1.000 4( 1.00) + 2 -10.159296 1.000 6( 1.00) + 3 -10.159296 1.000 1( 1.00) + 4 -0.597440 1.000 4( 0.51) 1( 0.49) + 5 -0.597440 1.000 4( 0.51) 6( 0.49) + 6 -0.500868 1.000 4( 0.52) 5( 0.47) + 7 -0.495381 1.000 1( 0.52) 3( 0.48) + 8 -0.495381 1.000 6( 0.52) 8( 0.48) + 9 -0.493757 1.000 1( 0.52) 2( 0.48) + 10 -0.493757 1.000 6( 0.52) 7( 0.48) + 11 -0.283542 1.000 4( 0.58) 6( 0.21) 1( 0.21) + + + IBO localization (occ): IBOs will be stored + in file locorb.movecs, number + 1 to 11 + + + IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 + Significant deviations from zero may indicate + elevated numerical noise in the IAO generation + + non-zero singular values: 9 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for CMOs in the IAO basis + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.1106104110 4.2529669264 0.00D+00 + 2 3.1146608386 2.2563977151 7.53D-01 + 3 2.0217711710 1.9109971975 6.32D-01 + 4 2.0200416670 1.9103211873 2.09D-02 + 5 2.0200397583 1.9103199895 8.22D-04 + 6 2.0200397661 1.9103199885 4.26D-05 + 7 2.0200397661 1.9103199885 2.90D-06 + 8 2.0200397661 1.9103199885 2.06D-07 + 9 2.0200397661 1.9103199885 1.44D-08 + 10 2.0200397661 1.9103199885 0.00D+00 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for IBOs in the IAO basis + + IAO-IBO localized orbitals + + 1 0.059594 0.000 1( 0.77) 4( 0.21) 6( 0.01) + 2 0.059594 0.000 6( 0.77) 4( 0.21) 1( 0.01) + 3 0.446191 0.000 5( 0.52) 4( 0.47) + 4 0.452446 0.000 7( 0.52) 6( 0.48) + 5 0.452446 0.000 2( 0.52) 1( 0.48) + 6 0.453454 0.000 3( 0.52) 1( 0.48) + 7 0.453454 0.000 8( 0.52) 6( 0.48) + 8 0.560559 0.000 1( 0.51) 4( 0.49) + 9 0.560559 0.000 6( 0.51) 4( 0.49) + + + IBO localization (vir): IBOs will be stored + in file locorb.movecs, number + 12 to 20 + + IBO transformation (occ.) written to file + ./testjob.lmotrans_B + + Exiting Localization driver routine + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0000000 Z = -0.0000000 + + Dipole moment 0.0294172911 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0294172911 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.0294172911 A.U. + + Dipole moment 0.0747718610 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0747718610 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 0.0747718610 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +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 23 57 + current total bytes 0 0 + maximum total bytes 6057992 22514728 + maximum total K-bytes 6058 22515 + maximum total M-bytes 7 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. 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: 1.0s wall: 1.0s diff --git a/QA/tests/localize-pm-allyl/localize-pm-allyl.nw b/QA/tests/localize-pm-allyl/localize-pm-allyl.nw new file mode 100644 index 0000000000..b9ebf45ceb --- /dev/null +++ b/QA/tests/localize-pm-allyl/localize-pm-allyl.nw @@ -0,0 +1,29 @@ +start testjob + +title "allylic_radical IBO localization" + +geometry units angstrom +C -0.25784636 1.21851111 0.00000000 +H -1.34417006 1.24248062 0.00000000 +H 0.25678777 2.17304362 0.00000000 +C 0.43614025 0.01428420 0.00000000 +H 1.52527261 0.06222464 0.00000000 +C -0.14953749 -1.24624893 0.00000000 +H -1.22943924 -1.36577805 0.00000000 +H 0.44767502 -2.15141880 0.00000000 +end + +basis "ao basis" + * library 6-31G +end + +dft + xc b3lyp + mult 2 +end + +property +localization pm 2 +end + +task dft property diff --git a/QA/tests/localize-pm-allyl/localize-pm-allyl.out b/QA/tests/localize-pm-allyl/localize-pm-allyl.out new file mode 100644 index 0000000000..92ae24d701 --- /dev/null +++ b/QA/tests/localize-pm-allyl/localize-pm-allyl.out @@ -0,0 +1,1531 @@ +running on 6 processors + argument 1 = allyl_radical.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + 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 = ja04 + program = /home/workspace/jochena/nwchem/loc-unr-pr/bin/LINUX64/nwchem + date = Thu Dec 28 09:45:11 2023 + + compiled = Wed_Dec_27_15:35:48_2023 + source = /home/workspace/jochena/nwchem/loc-unr-pr + nwchem branch = 7.2.1 + nwchem revision = nwchem_on_git-5262-g4cee1d3a03 + ga revision = 5.8.0 + use scalapack = F + input = allyl_radical.nw + prefix = testjob. + data base = ./testjob.db + status = startup + nproc = 5 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = /tmp + + + + + NWChem Input Module + ------------------- + + + allylic_radical IBO localization + -------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 1.23356930 0.00000000 -0.19643284 + 2 H 1.0000 1.30539041 0.00000000 -1.28059891 + 3 H 1.0000 2.16433665 0.00000000 0.36003805 + 4 C 6.0000 0.00000000 0.00000000 0.44401841 + 5 H 1.0000 0.00000000 0.00000000 1.53420536 + 6 C 6.0000 -1.23356930 0.00000000 -0.19643284 + 7 H 1.0000 -1.30539041 0.00000000 -1.28059891 + 8 H 1.0000 -2.16433665 0.00000000 0.36003805 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 64.6894447651 + + 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 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.08654 + 2 Stretch 1 3 1.08443 + 3 Stretch 1 4 1.38992 + 4 Stretch 4 5 1.09019 + 5 Stretch 4 6 1.38992 + 6 Stretch 6 7 1.08654 + 7 Stretch 6 8 1.08443 + 8 Bend 1 4 5 117.43768 + 9 Bend 1 4 6 125.12463 + 10 Bend 2 1 3 117.08357 + 11 Bend 2 1 4 121.22773 + 12 Bend 3 1 4 121.68870 + 13 Bend 4 6 7 121.22773 + 14 Bend 4 6 8 121.68870 + 15 Bend 5 4 6 117.43768 + 16 Bend 7 6 8 117.08357 + 17 Torsion 1 4 6 7 0.00000 + 18 Torsion 1 4 6 8 180.00000 + 19 Torsion 2 1 4 5 180.00000 + 20 Torsion 2 1 4 6 0.00000 + 21 Torsion 3 1 4 5 0.00000 + 22 Torsion 3 1 4 6 180.00000 + 23 Torsion 5 4 6 7 180.00000 + 24 Torsion 5 4 6 8 0.00000 + + + XYZ format geometry + ------------------- + 8 + geometry + C 1.23356930 0.00000000 -0.19643284 + H 1.30539041 0.00000000 -1.28059891 + H 2.16433665 0.00000000 0.36003805 + C 0.00000000 0.00000000 0.44401841 + H 0.00000000 0.00000000 1.53420536 + C -1.23356930 0.00000000 -0.19643284 + H -1.30539041 0.00000000 -1.28059891 + H -2.16433665 0.00000000 0.36003805 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.05327 | 1.08654 + 3 H | 1 C | 2.04927 | 1.08443 + 4 C | 1 C | 2.62656 | 1.38992 + 5 H | 4 C | 2.06015 | 1.09019 + 6 C | 4 C | 2.62656 | 1.38992 + 7 H | 6 C | 2.05327 | 1.08654 + 8 H | 6 C | 2.04927 | 1.08443 + ------------------------------------------------------------------------------ + number of included internuclear distances: 7 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 117.08 + 2 H | 1 C | 4 C | 121.23 + 3 H | 1 C | 4 C | 121.69 + 1 C | 4 C | 5 H | 117.44 + 1 C | 4 C | 6 C | 125.12 + 5 H | 4 C | 6 C | 117.44 + 4 C | 6 C | 7 H | 121.23 + 4 C | 6 C | 8 H | 121.69 + 7 H | 6 C | 8 H | 117.08 + ------------------------------------------------------------------------------ + number of included internuclear angles: 9 + ============================================================================== + + + + library name resolved from: environment + library file name is: < + /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/> + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G on all atoms + + + NWChem Property Module + ---------------------- + + + allylic_radical IBO localization + + + NWChem DFT Module + ----------------- + + + allylic_radical IBO localization + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 18 + a2 2 + b1 13 + b2 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 23 + Alpha electrons : 12 + Beta electrons : 11 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 37 + number of shells: 25 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 70 10.0 590 + H 0.35 60 11.0 590 + Grid pruning is: on + Number of quadrature shells: 320 + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -115.47192514 + + Non-variational initial energy + ------------------------------ + + Total energy = -117.175105 + 1-e energy = -281.394383 + 2-e energy = 99.529834 + HOMO = -0.144674 + LUMO = 0.085646 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b1 3 a1 4 a1 5 b1 + 6 a1 7 a1 8 b1 9 b1 10 a1 + 11 b2 12 a2 13 b2 14 a1 15 a1 + 16 b1 17 a1 18 b1 19 a1 20 b1 + 21 b1 22 a1 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b1 3 a1 4 a1 5 b1 + 6 a1 7 a1 8 b1 9 b1 10 a1 + 11 b2 12 a2 13 b2 14 a1 15 a1 + 16 b1 17 a1 18 b1 19 a1 20 b1 + 21 b1 22 a1 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 2.710D+04 #integrals = 7.890D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /tmp/testjob.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 27633 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /tmp/testjob.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 15 Max. recs in file = 147327 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.83 25830616 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -117.2043520728 -1.82D+02 6.04D-03 5.34D-02 0.2 + 6.35D-03 5.56D-02 + d= 0,ls=0.0,diis 2 -117.2344640777 -3.01D-02 1.65D-03 1.92D-03 0.2 + 1.73D-03 2.21D-03 + d= 0,ls=0.0,diis 3 -117.2355170466 -1.05D-03 8.35D-04 1.28D-03 0.2 + 8.19D-04 1.11D-03 + d= 0,ls=0.0,diis 4 -117.2362786507 -7.62D-04 3.90D-04 7.14D-05 0.3 + 2.22D-04 3.22D-05 + d= 0,ls=0.0,diis 5 -117.2363574889 -7.88D-05 5.71D-05 7.64D-06 0.3 + 1.82D-04 3.85D-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -117.2363785636 -2.11D-05 9.71D-05 5.68D-06 0.3 + 6.74D-05 6.46D-07 + d= 0,ls=0.0,diis 7 -117.2363826777 -4.11D-06 5.89D-06 1.48D-08 0.4 + 5.29D-06 1.52D-08 + d= 0,ls=0.0,diis 8 -117.2363826954 -1.77D-08 1.90D-06 2.21D-09 0.4 + 2.26D-06 2.66D-09 + + + Total DFT energy = -117.236382695362 + One electron energy = -284.107509136771 + Coulomb energy = 120.273802621779 + Exchange-Corr. energy = -18.092120945436 + Nuclear repulsion energy = 64.689444765066 + + Numeric. integr. density = 23.000000851568 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 6.0 6.0 + a2 1.0 0.0 + b1 4.0 4.0 + b2 1.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.018863D+01 Symmetry=a1 + MO Center= -1.3D-15, 1.3D-31, 4.4D-01, r^2= 5.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.989195 4 C s 1 0.077157 1 C s + 25 0.077157 6 C s 15 0.035072 4 C s + 19 -0.030869 4 C s + + Vector 2 Occ=1.000000D+00 E=-1.018556D+01 Symmetry=b1 + MO Center= 1.4D-10, -4.3D-18, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.703625 1 C s 25 -0.703625 6 C s + 2 0.025292 1 C s 26 -0.025292 6 C s + + Vector 3 Occ=1.000000D+00 E=-1.018550D+01 Symmetry=a1 + MO Center= -1.4D-10, 2.6D-28, -1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699332 1 C s 25 0.699332 6 C s + 14 -0.109414 4 C s + + Vector 4 Occ=1.000000D+00 E=-7.923042D-01 Symmetry=a1 + MO Center= 2.0D-15, 1.1D-18, 8.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.311971 4 C s 2 0.228055 1 C s + 26 0.228055 6 C s 6 0.185524 1 C s + 30 0.185524 6 C s 19 0.170879 4 C s + 14 -0.157014 4 C s 1 -0.116502 1 C s + 25 -0.116502 6 C s 3 -0.080682 1 C px + + Vector 5 Occ=1.000000D+00 E=-6.811422D-01 Symmetry=b1 + MO Center= 1.4D-18, 6.6D-17, -1.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.291768 1 C s 26 -0.291768 6 C s + 6 0.264563 1 C s 30 -0.264563 6 C s + 16 0.216367 4 C px 1 -0.146330 1 C s + 25 0.146330 6 C s 12 0.111269 3 H s + 36 -0.111269 8 H s 10 0.097830 2 H s + + Vector 6 Occ=1.000000D+00 E=-5.566868D-01 Symmetry=a1 + MO Center= 4.3D-16, -1.0D-17, 4.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.242483 4 C s 19 0.232054 4 C s + 23 0.180814 5 H s 6 -0.164349 1 C s + 30 -0.164349 6 C s 18 0.152139 4 C pz + 2 -0.149518 1 C s 26 -0.149518 6 C s + 5 0.139435 1 C pz 29 0.139435 6 C pz + + Vector 7 Occ=1.000000D+00 E=-4.777968D-01 Symmetry=a1 + MO Center= -3.7D-15, 7.8D-18, 1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.276864 4 C pz 3 0.259085 1 C px + 27 -0.259085 6 C px 12 0.174037 3 H s + 36 0.174037 8 H s 5 0.133800 1 C pz + 29 0.133800 6 C pz 23 0.123991 5 H s + 13 0.109836 3 H s 37 0.109836 8 H s + + Vector 8 Occ=1.000000D+00 E=-4.357457D-01 Symmetry=b1 + MO Center= -2.5D-15, 9.0D-18, -4.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.311509 4 C px 5 0.302460 1 C pz + 29 -0.302460 6 C pz 10 -0.187507 2 H s + 34 0.187507 7 H s 3 -0.137896 1 C px + 27 -0.137896 6 C px 11 -0.131249 2 H s + 35 0.131249 7 H s 9 0.119677 1 C pz + + Vector 9 Occ=1.000000D+00 E=-3.847617D-01 Symmetry=b1 + MO Center= 5.4D-16, -4.7D-34, -9.0D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.320549 1 C px 27 0.320549 6 C px + 16 -0.249432 4 C px 12 0.211176 3 H s + 36 -0.211176 8 H s 13 0.196892 3 H s + 37 -0.196892 8 H s 5 0.127600 1 C pz + 29 -0.127600 6 C pz 7 0.120127 1 C px + + Vector 10 Occ=1.000000D+00 E=-3.585917D-01 Symmetry=a1 + MO Center= 2.6D-15, -1.2D-17, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.325266 4 C pz 5 -0.256707 1 C pz + 29 -0.256707 6 C pz 23 0.246429 5 H s + 24 0.235425 5 H s 11 0.178591 2 H s + 35 0.178591 7 H s 10 0.172540 2 H s + 34 0.172540 7 H s 22 0.114703 4 C pz + + Vector 11 Occ=1.000000D+00 E=-3.175397D-01 Symmetry=b2 + MO Center= 7.3D-16, 3.3D-17, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.354758 4 C py 4 0.316187 1 C py + 28 0.316187 6 C py 8 0.213395 1 C py + 32 0.213395 6 C py 21 0.210351 4 C py + + Vector 12 Occ=1.000000D+00 E=-1.933727D-01 Symmetry=a2 + MO Center= -4.9D-16, -7.0D-17, -2.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.437338 1 C py 28 -0.437338 6 C py + 8 0.388253 1 C py 32 -0.388253 6 C py + + Vector 13 Occ=0.000000D+00 E= 4.873411D-02 Symmetry=b2 + MO Center= -4.5D-17, -2.6D-17, 1.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.759037 4 C py 17 0.499591 4 C py + 8 -0.486650 1 C py 32 -0.486650 6 C py + 4 -0.285542 1 C py 28 -0.285542 6 C py + + Vector 14 Occ=0.000000D+00 E= 1.105924D-01 Symmetry=a1 + MO Center= 1.6D-16, 4.9D-17, 6.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.061885 3 H s 37 1.061885 8 H s + 24 1.031659 5 H s 6 -0.921185 1 C s + 19 -0.919617 4 C s 30 -0.921185 6 C s + 7 -0.496574 1 C px 31 0.496574 6 C px + 22 -0.457779 4 C pz 11 0.382028 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.336269D-01 Symmetry=a1 + MO Center= 2.4D-14, 1.5D-16, -6.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.242144 2 H s 35 1.242144 7 H s + 24 -0.984890 5 H s 6 -0.832039 1 C s + 30 -0.832039 6 C s 9 0.568865 1 C pz + 33 0.568865 6 C pz 19 0.544640 4 C s + 22 0.319169 4 C pz 5 0.228905 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.502236D-01 Symmetry=b1 + MO Center= -2.6D-14, -2.3D-17, -4.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.778640 1 C s 30 -1.778640 6 C s + 11 -1.000884 2 H s 35 1.000884 7 H s + 13 -0.950460 3 H s 37 0.950460 8 H s + 20 -0.655101 4 C px 7 0.192477 1 C px + 31 0.192477 6 C px 3 0.134343 1 C px + + Vector 17 Occ=0.000000D+00 E= 1.945381D-01 Symmetry=b1 + MO Center= -6.0D-14, -2.0D-18, -3.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.314625 3 H s 37 -1.314625 8 H s + 11 -1.048848 2 H s 35 1.048848 7 H s + 9 -0.817431 1 C pz 33 0.817431 6 C pz + 7 -0.702856 1 C px 31 -0.702856 6 C px + 5 -0.240030 1 C pz 29 0.240030 6 C pz + + Vector 18 Occ=0.000000D+00 E= 1.994170D-01 Symmetry=a1 + MO Center= 4.5D-14, -1.6D-16, 7.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 2.241820 4 C s 24 -1.522620 5 H s + 9 -0.968039 1 C pz 13 0.970370 3 H s + 33 -0.968039 6 C pz 37 0.970370 8 H s + 11 -0.713075 2 H s 35 -0.713075 7 H s + 22 0.701435 4 C pz 6 -0.677862 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.094262D-01 Symmetry=a1 + MO Center= -2.0D-14, -3.8D-17, -1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 3.509969 4 C s 22 -2.455881 4 C pz + 7 2.076582 1 C px 31 -2.076582 6 C px + 6 -1.889875 1 C s 30 -1.889875 6 C s + 24 1.347214 5 H s 13 -0.886021 3 H s + 37 -0.886021 8 H s 11 0.504653 2 H s + + Vector 20 Occ=0.000000D+00 E= 3.735607D-01 Symmetry=b1 + MO Center= 3.7D-14, 2.6D-17, -1.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.515496 4 C px 6 -2.062663 1 C s + 30 2.062663 6 C s 9 -1.678155 1 C pz + 33 1.678155 6 C pz 7 1.635139 1 C px + 31 1.635139 6 C px 11 -1.074280 2 H s + 35 1.074280 7 H s 16 0.370034 4 C px + + Vector 21 Occ=0.000000D+00 E= 5.184720D-01 Symmetry=b1 + MO Center= -7.1D-16, 2.4D-32, 4.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.072150 4 C px 16 -0.518091 4 C px + 9 0.514299 1 C pz 33 -0.514299 6 C pz + 7 -0.484996 1 C px 31 -0.484996 6 C px + 6 -0.461500 1 C s 30 0.461500 6 C s + 5 -0.368394 1 C pz 29 0.368394 6 C pz + + Vector 22 Occ=0.000000D+00 E= 5.272534D-01 Symmetry=b2 + MO Center= -7.2D-16, -1.4D-21, -1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.683870 1 C py 8 -0.685405 1 C py + 28 0.683870 6 C py 32 -0.685405 6 C py + 17 0.406451 4 C py 21 -0.138282 4 C py + + Vector 23 Occ=0.000000D+00 E= 5.453064D-01 Symmetry=a1 + MO Center= 2.6D-16, 5.0D-17, -3.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.588233 1 C px 31 0.588233 6 C px + 3 0.557448 1 C px 27 -0.557448 6 C px + 22 -0.386603 4 C pz 9 -0.306213 1 C pz + 33 -0.306213 6 C pz 12 0.295561 3 H s + 36 0.295561 8 H s 2 -0.269548 1 C s + + Vector 24 Occ=0.000000D+00 E= 5.941277D-01 Symmetry=a2 + MO Center= 4.3D-15, -6.0D-16, -2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.869603 1 C py 32 -0.869603 6 C py + 4 -0.756232 1 C py 28 0.756232 6 C py + + Vector 25 Occ=0.000000D+00 E= 6.528246D-01 Symmetry=a1 + MO Center= 5.7D-16, 6.3D-17, 5.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.810897 1 C pz 33 0.810897 6 C pz + 19 0.610975 4 C s 23 -0.590939 5 H s + 5 -0.446797 1 C pz 29 -0.446797 6 C pz + 2 -0.414759 1 C s 26 -0.414759 6 C s + 3 0.361939 1 C px 27 -0.361939 6 C px + + Vector 26 Occ=0.000000D+00 E= 6.631011D-01 Symmetry=b2 + MO Center= -4.1D-15, -2.2D-22, 4.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.579206 4 C py 17 -1.006958 4 C py + 8 -0.742633 1 C py 32 -0.742633 6 C py + 4 0.311746 1 C py 28 0.311746 6 C py + + Vector 27 Occ=0.000000D+00 E= 6.728866D-01 Symmetry=a1 + MO Center= 1.0D-14, -1.2D-16, -3.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.256767 4 C s 6 0.900120 1 C s + 30 0.900120 6 C s 15 -0.850745 4 C s + 2 -0.554911 1 C s 26 -0.554911 6 C s + 7 0.526938 1 C px 31 -0.526938 6 C px + 10 -0.415485 2 H s 12 -0.413490 3 H s + + Vector 28 Occ=0.000000D+00 E= 6.940530D-01 Symmetry=b1 + MO Center= -6.7D-15, 5.7D-16, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.777706 4 C px 6 -0.696096 1 C s + 30 0.696096 6 C s 7 -0.657885 1 C px + 31 -0.657885 6 C px 20 -0.646742 4 C px + 10 0.393732 2 H s 34 -0.393732 7 H s + 12 0.385313 3 H s 36 -0.385313 8 H s + + Vector 29 Occ=0.000000D+00 E= 8.529369D-01 Symmetry=a1 + MO Center= -5.0D-18, -2.2D-18, -1.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 3.040805 4 C pz 24 -1.790923 5 H s + 9 -1.604541 1 C pz 33 -1.604541 6 C pz + 11 -1.331213 2 H s 35 -1.331213 7 H s + 6 1.288500 1 C s 30 1.288500 6 C s + 7 -1.102555 1 C px 31 1.102555 6 C px + + Vector 30 Occ=0.000000D+00 E= 8.824746D-01 Symmetry=b1 + MO Center= 3.5D-14, 1.1D-17, -1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.892821 1 C pz 33 -1.892821 6 C pz + 13 -1.569877 3 H s 37 1.569877 8 H s + 20 -1.522827 4 C px 6 1.251634 1 C s + 30 -1.251634 6 C s 11 1.166054 2 H s + 35 -1.166054 7 H s 7 0.794224 1 C px + + Vector 31 Occ=0.000000D+00 E= 9.258873D-01 Symmetry=a1 + MO Center= -3.3D-15, 2.0D-18, 6.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.903851 5 H s 22 -1.385920 4 C pz + 19 -0.829461 4 C s 23 -0.826735 5 H s + 11 -0.776601 2 H s 35 -0.776601 7 H s + 18 0.729552 4 C pz 15 0.599836 4 C s + 9 -0.496541 1 C pz 33 -0.496541 6 C pz + + Vector 32 Occ=0.000000D+00 E= 9.484157D-01 Symmetry=a1 + MO Center= -2.3D-14, -1.9D-17, 4.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.297346 1 C s 30 1.297346 6 C s + 13 -1.215212 3 H s 37 -1.215212 8 H s + 19 0.860352 4 C s 2 -0.825654 1 C s + 26 -0.825654 6 C s 7 0.664925 1 C px + 31 -0.664925 6 C px 12 0.622769 3 H s + + Vector 33 Occ=0.000000D+00 E= 9.803830D-01 Symmetry=b1 + MO Center= -2.3D-15, 3.3D-18, -6.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.503241 4 C px 11 -1.269582 2 H s + 35 1.269582 7 H s 7 0.992531 1 C px + 31 0.992531 6 C px 13 -0.819100 3 H s + 37 0.819100 8 H s 9 -0.786768 1 C pz + 33 0.786768 6 C pz 10 0.638921 2 H s + + Vector 34 Occ=0.000000D+00 E= 1.025991D+00 Symmetry=b1 + MO Center= 3.9D-14, 1.2D-17, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.901399 1 C s 30 -3.901399 6 C s + 20 -2.724514 4 C px 2 -1.454449 1 C s + 26 1.454449 6 C s 7 -1.260182 1 C px + 31 -1.260182 6 C px 16 0.517882 4 C px + 9 0.507381 1 C pz 33 -0.507381 6 C pz + + Vector 35 Occ=0.000000D+00 E= 1.165403D+00 Symmetry=a1 + MO Center= -9.0D-13, 2.0D-17, 4.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 5.965253 4 C s 6 -3.337609 1 C s + 30 -3.337609 6 C s 15 -1.723962 4 C s + 2 1.004290 1 C s 26 1.004290 6 C s + 9 -0.917896 1 C pz 33 -0.917896 6 C pz + 7 0.711459 1 C px 31 -0.711459 6 C px + + Vector 36 Occ=0.000000D+00 E= 1.170182D+00 Symmetry=b1 + MO Center= 8.6D-13, 2.8D-19, -1.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.503238 4 C px 9 -2.313617 1 C pz + 33 2.313617 6 C pz 6 -2.160866 1 C s + 30 2.160866 6 C s 12 0.709991 3 H s + 36 -0.709991 8 H s 13 0.626903 3 H s + 37 -0.626903 8 H s 10 -0.554108 2 H s + + Vector 37 Occ=0.000000D+00 E= 1.357576D+00 Symmetry=a1 + MO Center= -5.3D-15, 2.4D-18, 1.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 4.832214 4 C pz 19 -3.641134 4 C s + 6 3.023516 1 C s 30 3.023516 6 C s + 7 -1.806589 1 C px 31 1.806589 6 C px + 9 -1.531209 1 C pz 33 -1.531209 6 C pz + 24 -1.440044 5 H s 15 0.983842 4 C s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.019220D+01 Symmetry=a1 + MO Center= 1.3D-16, 1.9D-32, 4.4D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.994927 4 C s 15 0.035889 4 C s + 19 -0.032312 4 C s + + Vector 2 Occ=1.000000D+00 E=-1.017635D+01 Symmetry=b1 + MO Center= -5.0D-11, 3.6D-18, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.703756 1 C s 25 -0.703756 6 C s + + Vector 3 Occ=1.000000D+00 E=-1.017633D+01 Symmetry=a1 + MO Center= 5.0D-11, 8.1D-29, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.703543 1 C s 25 0.703543 6 C s + + Vector 4 Occ=1.000000D+00 E=-7.813210D-01 Symmetry=a1 + MO Center= -9.9D-16, -4.6D-18, 1.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.334798 4 C s 19 0.228980 4 C s + 2 0.211041 1 C s 26 0.211041 6 C s + 14 -0.167486 4 C s 6 0.140101 1 C s + 30 0.140101 6 C s 1 -0.108452 1 C s + 25 -0.108452 6 C s 23 0.086298 5 H s + + Vector 5 Occ=1.000000D+00 E=-6.548964D-01 Symmetry=b1 + MO Center= 7.0D-16, 2.5D-16, -9.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.285049 1 C s 26 -0.285049 6 C s + 16 0.232796 4 C px 6 0.213290 1 C s + 30 -0.213290 6 C s 1 -0.142246 1 C s + 25 0.142246 6 C s 12 0.120878 3 H s + 36 -0.120878 8 H s 10 0.104118 2 H s + + Vector 6 Occ=1.000000D+00 E=-5.495977D-01 Symmetry=a1 + MO Center= -1.6D-15, 2.3D-17, 3.5D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.224060 4 C s 19 0.208695 4 C s + 23 0.180390 5 H s 18 0.172428 4 C pz + 2 -0.157118 1 C s 26 -0.157118 6 C s + 6 -0.145728 1 C s 10 -0.146430 2 H s + 30 -0.145728 6 C s 34 -0.146430 7 H s + + Vector 7 Occ=1.000000D+00 E=-4.726166D-01 Symmetry=a1 + MO Center= 3.6D-15, 2.1D-17, 2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.281695 4 C pz 3 0.256916 1 C px + 27 -0.256916 6 C px 12 0.181808 3 H s + 36 0.181808 8 H s 13 0.122329 3 H s + 23 0.122663 5 H s 37 0.122329 8 H s + 5 0.119903 1 C pz 29 0.119903 6 C pz + + Vector 8 Occ=1.000000D+00 E=-4.295553D-01 Symmetry=b1 + MO Center= -3.3D-15, -3.5D-17, -4.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.320056 4 C px 5 0.293132 1 C pz + 29 -0.293132 6 C pz 10 -0.193215 2 H s + 34 0.193215 7 H s 11 -0.142969 2 H s + 35 0.142969 7 H s 3 -0.138391 1 C px + 27 -0.138391 6 C px 9 0.109603 1 C pz + + Vector 9 Occ=1.000000D+00 E=-3.786139D-01 Symmetry=b1 + MO Center= 2.0D-15, 6.0D-18, -9.7D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.310580 1 C px 27 0.310580 6 C px + 16 -0.254813 4 C px 12 0.216488 3 H s + 36 -0.216488 8 H s 13 0.211611 3 H s + 37 -0.211611 8 H s 5 0.127912 1 C pz + 29 -0.127912 6 C pz 7 0.108943 1 C px + + Vector 10 Occ=1.000000D+00 E=-3.558635D-01 Symmetry=a1 + MO Center= -2.7D-16, -2.3D-31, 8.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.323275 4 C pz 5 -0.253791 1 C pz + 29 -0.253791 6 C pz 23 0.239061 5 H s + 24 0.229499 5 H s 11 0.189921 2 H s + 35 0.189921 7 H s 10 0.178505 2 H s + 34 0.178505 7 H s 22 0.111371 4 C pz + + Vector 11 Occ=1.000000D+00 E=-2.866724D-01 Symmetry=b2 + MO Center= -1.1D-15, 3.3D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.445361 4 C py 21 0.304822 4 C py + 4 0.240794 1 C py 28 0.240794 6 C py + 8 0.160156 1 C py 32 0.160156 6 C py + + Vector 12 Occ=0.000000D+00 E=-6.885084D-02 Symmetry=a2 + MO Center= 2.1D-15, -4.4D-16, -2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.432503 1 C py 32 -0.432503 6 C py + 4 0.397830 1 C py 28 -0.397830 6 C py + + Vector 13 Occ=0.000000D+00 E= 7.554204D-02 Symmetry=b2 + MO Center= -1.4D-15, -4.5D-16, 5.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.710597 4 C py 8 -0.555117 1 C py + 32 -0.555117 6 C py 17 0.451117 4 C py + 4 -0.295128 1 C py 28 -0.295128 6 C py + + Vector 14 Occ=0.000000D+00 E= 1.140442D-01 Symmetry=a1 + MO Center= 1.2D-14, 5.5D-17, 8.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.223162 5 H s 19 1.120662 4 C s + 13 -1.011807 3 H s 37 -1.011807 8 H s + 6 0.739425 1 C s 30 0.739425 6 C s + 22 0.503319 4 C pz 7 0.500618 1 C px + 31 -0.500618 6 C px 18 0.240558 4 C pz + + Vector 15 Occ=0.000000D+00 E= 1.380966D-01 Symmetry=a1 + MO Center= -1.5D-16, 4.2D-16, -8.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.288027 2 H s 35 1.288027 7 H s + 6 -0.951060 1 C s 30 -0.951060 6 C s + 24 -0.825756 5 H s 9 0.575182 1 C pz + 33 0.575182 6 C pz 19 0.343224 4 C s + 22 0.269610 4 C pz 5 0.221668 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.591527D-01 Symmetry=b1 + MO Center= 1.0D-14, 5.1D-17, -4.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.767337 1 C s 30 -1.767337 6 C s + 11 -1.007149 2 H s 35 1.007149 7 H s + 13 -0.975802 3 H s 37 0.975802 8 H s + 20 -0.614762 4 C px 7 0.226763 1 C px + 31 0.226763 6 C px 3 0.137385 1 C px + + Vector 17 Occ=0.000000D+00 E= 1.987900D-01 Symmetry=b1 + MO Center= -3.2D-15, 2.0D-17, -3.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.307085 3 H s 37 -1.307085 8 H s + 11 -1.069480 2 H s 35 1.069480 7 H s + 9 -0.830439 1 C pz 33 0.830439 6 C pz + 7 -0.702336 1 C px 31 -0.702336 6 C px + 5 -0.240846 1 C pz 29 0.240846 6 C pz + + Vector 18 Occ=0.000000D+00 E= 2.023402D-01 Symmetry=a1 + MO Center= -1.9D-14, -3.5D-17, 7.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 2.136848 4 C s 24 -1.489193 5 H s + 13 1.037768 3 H s 37 1.037768 8 H s + 9 -0.975685 1 C pz 33 -0.975685 6 C pz + 22 0.718067 4 C pz 11 -0.711350 2 H s + 35 -0.711350 7 H s 6 -0.689344 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.122795D-01 Symmetry=a1 + MO Center= 2.1D-15, 2.0D-19, -2.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 3.554960 4 C s 22 -2.448637 4 C pz + 7 2.076777 1 C px 31 -2.076777 6 C px + 6 -1.928774 1 C s 30 -1.928774 6 C s + 24 1.320169 5 H s 13 -0.856774 3 H s + 37 -0.856774 8 H s 11 0.517619 2 H s + + Vector 20 Occ=0.000000D+00 E= 3.774371D-01 Symmetry=b1 + MO Center= 2.9D-16, -1.2D-16, -1.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.542853 4 C px 6 -2.090481 1 C s + 30 2.090481 6 C s 9 -1.682595 1 C pz + 33 1.682595 6 C pz 7 1.635159 1 C px + 31 1.635159 6 C px 11 -1.061877 2 H s + 35 1.061877 7 H s 16 0.352910 4 C px + + Vector 21 Occ=0.000000D+00 E= 5.219394D-01 Symmetry=b1 + MO Center= -2.4D-15, -6.5D-18, 4.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.085056 4 C px 16 -0.531163 4 C px + 9 0.501859 1 C pz 33 -0.501859 6 C pz + 7 -0.485336 1 C px 31 -0.485336 6 C px + 6 -0.464869 1 C s 30 0.464869 6 C s + 5 -0.360958 1 C pz 29 0.360958 6 C pz + + Vector 22 Occ=0.000000D+00 E= 5.490252D-01 Symmetry=a1 + MO Center= 2.5D-16, -3.0D-17, -3.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.556444 1 C px 31 0.556444 6 C px + 3 0.545846 1 C px 27 -0.545846 6 C px + 22 -0.436341 4 C pz 9 -0.304222 1 C pz + 33 -0.304222 6 C pz 12 0.299349 3 H s + 36 0.299349 8 H s 10 -0.270669 2 H s + + Vector 23 Occ=0.000000D+00 E= 5.590145D-01 Symmetry=b2 + MO Center= 1.7D-15, 3.9D-20, 2.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.623372 1 C py 28 0.623372 6 C py + 17 0.595780 4 C py 21 -0.502201 4 C py + 8 -0.481101 1 C py 32 -0.481101 6 C py + + Vector 24 Occ=0.000000D+00 E= 6.397364D-01 Symmetry=a2 + MO Center= 2.1D-15, -5.4D-16, -2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.848463 1 C py 32 0.848463 6 C py + 4 0.777742 1 C py 28 -0.777742 6 C py + + Vector 25 Occ=0.000000D+00 E= 6.571127D-01 Symmetry=a1 + MO Center= 3.9D-16, -3.0D-17, 5.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.768800 1 C pz 33 0.768800 6 C pz + 19 0.716643 4 C s 23 -0.599720 5 H s + 5 -0.436907 1 C pz 29 -0.436907 6 C pz + 2 -0.418733 1 C s 26 -0.418733 6 C s + 15 -0.386911 4 C s 3 0.371314 1 C px + + Vector 26 Occ=0.000000D+00 E= 6.650933D-01 Symmetry=b2 + MO Center= -3.7D-15, 1.2D-20, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.511068 4 C py 17 -0.893198 4 C py + 8 -0.859294 1 C py 32 -0.859294 6 C py + 4 0.461192 1 C py 28 0.461192 6 C py + + Vector 27 Occ=0.000000D+00 E= 6.806360D-01 Symmetry=a1 + MO Center= -2.2D-14, -2.5D-16, -3.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.332375 4 C s 15 -0.867716 4 C s + 6 0.813298 1 C s 30 0.813298 6 C s + 7 0.542491 1 C px 31 -0.542491 6 C px + 2 -0.503561 1 C s 26 -0.503561 6 C s + 9 -0.418566 1 C pz 10 -0.419445 2 H s + + Vector 28 Occ=0.000000D+00 E= 7.033099D-01 Symmetry=b1 + MO Center= 2.4D-14, 8.3D-16, -1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.788288 4 C px 20 -0.674094 4 C px + 7 -0.661854 1 C px 31 -0.661854 6 C px + 6 -0.630476 1 C s 30 0.630476 6 C s + 10 0.396404 2 H s 34 -0.396404 7 H s + 12 0.380833 3 H s 36 -0.380833 8 H s + + Vector 29 Occ=0.000000D+00 E= 8.556738D-01 Symmetry=a1 + MO Center= 8.8D-16, -3.5D-18, 5.4D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 3.086266 4 C pz 24 -1.884454 5 H s + 9 -1.589809 1 C pz 33 -1.589809 6 C pz + 11 -1.282226 2 H s 35 -1.282226 7 H s + 6 1.240791 1 C s 30 1.240791 6 C s + 7 -1.103664 1 C px 31 1.103664 6 C px + + Vector 30 Occ=0.000000D+00 E= 8.884970D-01 Symmetry=b1 + MO Center= 5.2D-15, 2.7D-17, -1.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.858665 1 C pz 33 -1.858665 6 C pz + 13 -1.540946 3 H s 37 1.540946 8 H s + 20 -1.444318 4 C px 11 1.173873 2 H s + 35 -1.173873 7 H s 6 1.163680 1 C s + 30 -1.163680 6 C s 7 0.790994 1 C px + + Vector 31 Occ=0.000000D+00 E= 9.261122D-01 Symmetry=a1 + MO Center= -1.1D-15, -2.4D-17, 6.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.832808 5 H s 22 -1.238210 4 C pz + 19 -0.888600 4 C s 23 -0.822241 5 H s + 11 -0.808235 2 H s 35 -0.808235 7 H s + 18 0.687265 4 C pz 15 0.623517 4 C s + 9 -0.575791 1 C pz 33 -0.575791 6 C pz + + Vector 32 Occ=0.000000D+00 E= 9.551284D-01 Symmetry=a1 + MO Center= -8.8D-14, -1.8D-17, -1.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.189721 1 C s 30 1.189721 6 C s + 13 -1.179195 3 H s 37 -1.179195 8 H s + 19 1.045387 4 C s 2 -0.815210 1 C s + 26 -0.815210 6 C s 7 0.703016 1 C px + 31 -0.703016 6 C px 15 -0.633826 4 C s + + Vector 33 Occ=0.000000D+00 E= 9.846395D-01 Symmetry=b1 + MO Center= 6.8D-14, -3.4D-18, -5.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.669935 4 C px 11 -1.220491 2 H s + 35 1.220491 7 H s 7 1.086507 1 C px + 31 1.086507 6 C px 13 -0.825203 3 H s + 37 0.825203 8 H s 9 -0.803932 1 C pz + 33 0.803932 6 C pz 10 0.633004 2 H s + + Vector 34 Occ=0.000000D+00 E= 1.045939D+00 Symmetry=b1 + MO Center= 1.1D-14, -2.6D-17, -1.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.964977 1 C s 30 -3.964977 6 C s + 20 -2.659044 4 C px 2 -1.495432 1 C s + 26 1.495432 6 C s 7 -1.162894 1 C px + 31 -1.162894 6 C px 9 0.504400 1 C pz + 33 -0.504400 6 C pz 11 -0.478805 2 H s + + Vector 35 Occ=0.000000D+00 E= 1.171369D+00 Symmetry=a1 + MO Center= -9.7D-14, 3.8D-18, 4.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 5.876531 4 C s 6 -3.385953 1 C s + 30 -3.385953 6 C s 15 -1.673056 4 C s + 2 1.046991 1 C s 26 1.046991 6 C s + 9 -0.918909 1 C pz 33 -0.918909 6 C pz + 7 0.681526 1 C px 31 -0.681526 6 C px + + Vector 36 Occ=0.000000D+00 E= 1.174800D+00 Symmetry=b1 + MO Center= 7.0D-14, -4.2D-18, -2.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.481140 4 C px 9 -2.330247 1 C pz + 33 2.330247 6 C pz 6 -2.127991 1 C s + 30 2.127991 6 C s 12 0.703473 3 H s + 36 -0.703473 8 H s 13 0.648763 3 H s + 37 -0.648763 8 H s 10 -0.550384 2 H s + + Vector 37 Occ=0.000000D+00 E= 1.358683D+00 Symmetry=a1 + MO Center= 3.1D-14, -1.7D-18, 5.2D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 4.833408 4 C pz 19 -3.660693 4 C s + 6 3.051769 1 C s 30 3.051769 6 C s + 7 -1.806903 1 C px 31 1.806903 6 C px + 9 -1.534098 1 C pz 33 -1.534098 6 C pz + 24 -1.438088 5 H s 15 0.985971 4 C s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 0.996 1.000 0.996 0.998 1.000 0.997 0.999 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.985 0.999 0.984 0.987 0.988 0.999 1.000 0.999 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 22 24 25 26 27 28 29 30 + overlap 1.000 0.976 1.000 0.999 0.999 0.977 0.999 1.000 0.999 1.000 + + + alpha 31 32 33 34 35 36 37 + beta 31 32 33 34 35 36 37 + overlap 0.997 0.998 0.998 0.997 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7820 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.00000000 y = 0.00000000 z = 0.01402197 + + moments of inertia (a.u.) + ------------------ + 32.956100368337 0.000000000000 0.000000000000 + 0.000000000000 209.357428735927 0.000000000000 + 0.000000000000 0.000000000000 176.401328367590 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -12.000000 -11.000000 23.000000 + + 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 0.031414 0.307328 -0.275914 -0.000000 + + 2 2 0 0 -13.129896 -65.543410 -58.422013 110.835527 + 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 -16.084355 -9.130938 -6.953417 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.018523 -20.219446 -19.720804 26.921727 + + + Parallel integral file used 5 records with 0 large values + + + +-------------------------------------------------------------------------------- + + **************************** + *** ORBITAL LOCALIZATION *** + **************************** + + Pipek-Mezey localization + ------------------------ + (occ and virt orbitals) + + UNRESTRICTED calculation + + ====== + Spin 1 + ====== + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.2559228767 3.6918587305 0.00D+00 + 2 2.1249911344 1.6728883424 7.85D-01 + 3 1.9048716236 1.5858014282 3.32D-01 + 4 1.9047701566 1.5857194366 7.12D-03 + 5 1.9047640836 1.5857186563 2.25D-04 + 6 1.9047635632 1.5857186044 1.25D-05 + 7 1.9047635601 1.5857186019 6.15D-07 + 8 1.9047635602 1.5857186019 2.27D-08 + 9 1.9047635602 1.5857186019 0.00D+00 + + 1 -10.127192 1.000 6( 1.00) + 2 -10.127192 1.000 1( 1.00) + 3 -10.124554 1.000 4( 1.00) + 4 -0.628127 1.000 1( 0.56) 4( 0.48) 5(-0.01) + 5 -0.628127 1.000 6( 0.56) 4( 0.48) 5(-0.01) + 6 -0.524879 1.000 6( 0.59) 7( 0.44) 4(-0.01) 8(-0.01) + 7 -0.524879 1.000 1( 0.59) 2( 0.44) 4(-0.01) 3(-0.01) + 8 -0.524877 1.000 1( 0.58) 3( 0.44) 2(-0.01) + 9 -0.524877 1.000 6( 0.58) 8( 0.44) 7(-0.01) + 10 -0.512008 1.000 4( 0.55) 5( 0.47) 6(-0.01) 1(-0.01) + 11 -0.255456 1.000 1( 0.80) 4( 0.20) + 12 -0.255456 1.000 6( 0.80) 4( 0.20) + + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.1332188095 3.3068237850 0.00D+00 + 2 3.6740579588 1.2171387504 7.85D-01 + 3 2.6274985650 0.9490790944 7.79D-01 + 4 2.2531834883 0.8822025972 7.10D-01 + 5 2.2531834714 0.8816443203 3.37D-02 + 6 2.2531834714 0.8816095406 5.65D-03 + 7 2.2531834714 0.8816061414 1.30D-03 + 8 2.2531834714 0.8816058148 2.77D-04 + 9 2.2531834714 0.8816057295 5.86D-05 + 10 2.2531834714 0.8816057056 1.26D-05 + 11 2.2531834714 0.8816056998 2.70D-06 + 12 2.2531834714 0.8816056985 5.77D-07 + 13 2.2531834714 0.8816056982 1.23D-07 + 14 2.2531834714 0.8816056981 2.66D-08 + 15 2.2531834714 0.8816056979 5.27D-09 + + 13 0.106282 0.000 4( 0.60) 6( 0.20) 1( 0.20) + 14 0.141616 0.000 3( 0.71) 1( 0.33) 4(-0.03) + 15 0.141616 0.000 8( 0.71) 6( 0.33) 4(-0.03) + 16 0.148102 0.000 2( 0.71) 1( 0.33) 4(-0.03) + 17 0.148102 0.000 7( 0.71) 6( 0.33) 4(-0.03) + 18 0.151257 0.000 4( 1.10) 1(-0.05) 6(-0.05) + 19 0.169598 0.000 7( 1.34) 6(-0.31) 8(-0.01) + 20 0.169598 0.000 2( 1.34) 1(-0.31) 3(-0.01) + 21 0.175630 0.000 8( 1.34) 6(-0.32) 7(-0.01) + 22 0.175630 0.000 3( 1.34) 1(-0.32) 2(-0.01) + 23 0.179280 0.000 6( 1.56) 8(-0.45) 4(-0.11) + 24 0.179280 0.000 1( 1.56) 3(-0.45) 4(-0.11) + 25 0.180818 0.000 4( 1.75) 5(-0.53) 1(-0.12) 6(-0.12) + 26 0.202787 0.000 5( 0.72) 4( 0.34) 6(-0.02) 1(-0.02) + 27 0.211256 0.000 5( 1.40) 4(-0.38) + 28 0.215876 0.000 1( 1.57) 2(-0.45) 4(-0.14) + 29 0.215876 0.000 6( 1.57) 7(-0.45) 4(-0.14) + 30 0.234931 0.000 4( 2.06) 1(-0.86) 6(-0.21) + 31 0.234931 0.000 4( 2.06) 6(-0.86) 1(-0.21) + 32 0.315868 0.000 1( 0.51) 4( 0.50) + 33 0.315868 0.000 6( 0.51) 4( 0.50) + 34 0.320354 0.000 6( 1.85) 4(-0.86) 1( 0.03) 5(-0.02) + 35 0.320354 0.000 1( 1.85) 4(-0.86) 6( 0.03) 5(-0.02) + 36 0.571468 0.000 6( 1.05) 4(-0.05) + 37 0.571468 0.000 1( 1.05) 4(-0.05) + + PM transformation (occ.) written to file + ./testjob.lmotrans_A + + ====== + Spin 2 + ====== + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.4954065000 3.8849109208 0.00D+00 + 2 2.3194047351 1.8313227050 7.85D-01 + 3 2.3194047351 1.6960699528 2.81D-01 + 4 2.3194047351 1.6958291179 1.16D-02 + 5 2.3194047351 1.6958284717 3.14D-04 + 6 2.3194047351 1.6958284482 1.38D-05 + 7 2.3194047351 1.6958284476 3.42D-07 + 8 2.3194047351 1.6958284476 0.00D+00 + + 1 -10.126831 1.000 4( 1.00) + 2 -10.120729 1.000 6( 1.00) + 3 -10.120729 1.000 1( 1.00) + 4 -0.624331 1.000 4( 0.52) 6( 0.51) 5(-0.01) 7(-0.01) + 5 -0.624331 1.000 4( 0.52) 1( 0.51) 5(-0.01) 2(-0.01) + 6 -0.517625 1.000 4( 0.56) 5( 0.46) 1(-0.01) 6(-0.01) + 7 -0.508351 1.000 1( 0.53) 3( 0.48) 2(-0.01) + 8 -0.508351 1.000 6( 0.53) 8( 0.48) 7(-0.01) + 9 -0.508032 1.000 6( 0.54) 7( 0.48) 8(-0.01) + 10 -0.508032 1.000 1( 0.54) 2( 0.48) 3(-0.01) + 11 -0.286672 1.000 4( 0.59) 6( 0.21) 1( 0.21) + + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.1890992881 3.3496158079 0.00D+00 + 2 4.9938660018 1.4228466242 7.85D-01 + 3 2.1105100136 0.9206475339 7.83D-01 + 4 1.9146964810 0.8806102935 2.50D-01 + 5 1.9121131905 0.8801978385 7.72D-02 + 6 1.9117665341 0.8801838830 1.37D-02 + 7 1.9117452414 0.8801830262 3.16D-03 + 8 1.9117399680 0.8801831497 7.27D-04 + 9 1.9117385814 0.8801831530 1.65D-04 + 10 1.9117382555 0.8801831495 3.78D-05 + 11 1.9117381811 0.8801831481 8.69D-06 + 12 1.9117381633 0.8801831477 2.01D-06 + 13 1.9117381572 0.8801831476 4.66D-07 + 14 1.9117381582 0.8801831476 1.08D-07 + 15 1.9117381596 0.8801831477 2.39D-08 + 16 1.9117381592 0.8801831477 7.45D-09 + + 12 1.801322 0.000 6( 0.81) 4( 0.20) 1(-0.01) + 13 1.801322 0.000 1( 0.81) 4( 0.20) 6(-0.01) + 14 1.882100 0.000 3( 0.68) 1( 0.36) 4(-0.03) + 15 1.882100 0.000 8( 0.68) 6( 0.36) 4(-0.03) + 16 1.888685 0.000 2( 0.68) 1( 0.36) 4(-0.03) + 17 1.888685 0.000 7( 0.68) 6( 0.36) 4(-0.03) + 18 1.904102 0.000 7( 1.33) 6(-0.30) 8(-0.01) + 19 1.904102 0.000 2( 1.33) 1(-0.30) 3(-0.01) + 20 1.910380 0.000 8( 1.33) 6(-0.31) 7(-0.01) + 21 1.910380 0.000 3( 1.33) 1(-0.31) 2(-0.01) + 22 1.912438 0.000 1( 1.55) 3(-0.44) 4(-0.11) + 23 1.912438 0.000 6( 1.55) 8(-0.44) 4(-0.11) + 24 1.918287 0.000 4( 1.76) 5(-0.53) 1(-0.13) 6(-0.13) + 25 1.939169 0.000 5( 0.74) 4( 0.33) 1(-0.02) 6(-0.02) + 26 1.943974 0.000 5( 1.41) 4(-0.39) + 27 1.945489 0.000 6( 1.57) 7(-0.44) 4(-0.14) + 28 1.945489 0.000 1( 1.57) 2(-0.44) 4(-0.14) + 29 1.970617 0.000 4( 2.06) 1(-0.86) 6(-0.20) 7( 0.01) + 30 1.970617 0.000 4( 2.06) 6(-0.86) 1(-0.20) 2( 0.01) + 31 2.052539 0.000 6( 1.86) 4(-0.87) 1( 0.03) 5(-0.02) + 32 2.052539 0.000 1( 1.86) 4(-0.87) 6( 0.03) 5(-0.02) + 33 2.054258 0.000 6( 0.55) 4( 0.47) 1(-0.01) + 34 2.054258 0.000 1( 0.55) 4( 0.47) 6(-0.01) + 35 2.406100 0.000 1( 1.05) 4(-0.05) + 36 2.406100 0.000 6( 1.05) 4(-0.05) + 37 2.411032 0.000 4( 1.11) 6(-0.05) 1(-0.05) + + PM transformation (occ.) written to file + ./testjob.lmotrans_B + + Exiting Localization driver routine + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0000000 Z = -0.0000000 + + Dipole moment 0.0314140205 A.U. + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0314140205 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.0314140205 A.U. + + Dipole moment 0.0798470791 Debye(s) + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0798470791 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 0.0798470791 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +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 22 57 + current total bytes 0 0 + maximum total bytes 3070104 22513544 + maximum total K-bytes 3071 22514 + maximum total M-bytes 4 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. 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: 0.4s wall: 0.4s diff --git a/src/ddscf/localize.F b/src/ddscf/localize.F index 8b0862c79a..e665695c66 100644 --- a/src/ddscf/localize.F +++ b/src/ddscf/localize.F @@ -248,30 +248,25 @@ subroutine localizePM(basis, c, sc, nloc, iloc, nbf, nmo, #include "bas.fh" #include "util.fh" c -c Localize the nloc orbitals in iloc(*) by mixing with each other +c Localize the nloc orbitals in iloc() by mixing with each other c - integer basis, nloc, iloc(*), nbf, nmo - double precision c(nbf, 2), sc(nbf, 2) + integer basis, nloc, iloc(nmo), nbf, nmo integer g_c, g_sc - integer maxat, nlist -*............................ these should be dynamically allocated ? - parameter (maxat = nw_max_atom) - integer list(maxat) - double precision pop(maxat) -c - integer iter, ss, s, tt, t, a, u, bflo, bfhi, natoms, geom + double precision c(nbf, 2), sc(nbf, 2) + + integer iter, ss, s, tt, t, a, u, bflo, bfhi, geom, natoms double precision ast, bst, qast, qat, qas, gamma, cosg, sing, d, $ qs, dprev, tol, dmax, gamma_tol, gamma_max, tmp - integer nrot, set, pair, neven + integer nrot, set, pair, neven, locpow c if (.not. bas_geom(basis, geom)) call errquit $ ('localize: basis ', 0, BASIS_ERR) if (.not. geom_ncent(geom, natoms)) call errquit $ ('localize: geom',0, GEOM_ERR) -c - if (natoms.gt.maxat) call errquit - & ('localize: maxat too small ', 911, UNKNOWN_ERR) -c + +c locpow (localization sum exponent) should be 2 or 4 + locpow = 2 + tol = 1d-8 gamma_tol = 1d-10 c @@ -368,8 +363,20 @@ subroutine localizePM(basis, c, sc, nloc, iloc, nbf, nmo, end do qast = qast * 0.5d0 c + if (locpow.eq.2) then ast = ast + qast**2 - 0.25d0*(qas - qat)**2 bst = bst + qast*(qas - qat) + elseif (locpow.eq.4) then + tmp = -1.0d0*(qas**4 + qat**4) + tmp = tmp + 6.0d0*((qas**2 + qat**2)* qast**2) + tmp = tmp + qas**3 * qat + qas * qat**3 + ast = ast + 0.25d0*tmp + tmp = 4.0d0 * qast*(qas**3 - qat**3) + bst = bst + 0.25d0*tmp + else + call errquit('pmloc: locpow ', locpow, + & UNKNOWN_ERR) + end if end do c gamma = 0.25d0*acos(-ast/sqrt(ast**2+bst**2)) @@ -401,53 +408,8 @@ subroutine localizePM(basis, c, sc, nloc, iloc, nbf, nmo, c 1000 continue - -c Analyze localization of each mo: -c per lmo, a list of atomic populations is printed -c in decreasing magnitude, with the polulations in parentheses. -c - if (ga_nodeid() .eq. 0) then - write(6,*) - do ss = 1, nloc - s = iloc(ss) - call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) - call ga_get(g_sc, 1, nbf, s, s,sc(1,1), 1) - nlist = 0 - do a = 1, natoms - if (.not. bas_ce2bfr(basis, a, bflo, bfhi)) - $ call errquit('localized: basis ', 0, - & BASIS_ERR) - qas = 0.0d0 - do u = bflo, bfhi - qas = qas + c(u,1)*sc(u,1) - end do - if (abs(qas) .gt. 0.01d0) then - nlist = nlist + 1 - list(nlist) = a - pop(nlist) = qas - end if - end do - do u = 1, nlist - do t = 1, u-1 - if (abs(pop(t)).lt.abs(pop(u))) then - tmp = pop(u) - pop(u) = pop(t) - pop(t) = tmp - tt = list(u) - list(u) = list(t) - list(t) = tt - end if - end do - end do - write(6,9002) s, (list(a), pop(a), a=1,nlist) - 9002 format(i5, 100(2x,i4,'(',f5.2,')')) - end do - call util_flush(6) - end if -c call ga_sync -c - end + end c c ================================================================= c @@ -469,7 +431,7 @@ subroutine localizeFB(basis, c, uc, nloc, iloc, nbf, nmo, c c Localize the nloc orbitals in iloc(*) by mixing with each other c - integer basis, nloc, iloc(*), nbf, nmo + integer basis, nloc, iloc(nmo), nbf, nmo double precision c(nbf, 2), uc(nbf, 2, 4) integer g_c, g_uc(4) ! x, y, z, overlap c diff --git a/src/nwdft/include/cdft.fh b/src/nwdft/include/cdft.fh index c26b2b5985..24173d404c 100644 --- a/src/nwdft/include/cdft.fh +++ b/src/nwdft/include/cdft.fh @@ -43,6 +43,7 @@ cc AJL/Begin/FDE cc AJL/End logical & nodamping, nolevelshifting, nodiis, ltight, lmaxov, incore, + & lmaxov_imom, & XCFIT, CDFIT, store_wght, ldelley, lcfac, nlcfac, lxfac, & nlxfac, xccomb, levelshift, damp, diis, direct, oskel, & oadapt, lssw, lkeeps,trunc_neigh, lb94, cs00, bqdontcare, @@ -69,7 +70,7 @@ c & AO_bas_han, CD_bas_han, XC_bas_han, , lrchi,irchi,lrdelchi,irdelchi, , g_cdinv, g_2ceri, sic_orb_spin, sic_orb_occ, sic_orb_index, - , g_sic_dens(2), aux_ik, g_s12m,g_s12p, + , g_sic_dens(2), aux_ik, g_s12m,g_s12p, g_movecs0(2), cc AJL/Begin/FDE & geom_fde, FD_bas_han, nbf_fde, nbf_fde_mxprim, nbf_fde_mxang, & nbf_fde_mxcont, nbf_fde_mxnbf_cn, nbf_fde_mxnbf_ce, @@ -93,6 +94,7 @@ c c Logicals c & nodamping, nolevelshifting, nodiis, ltight, lmaxov, incore, + & lmaxov_imom, & XCFIT, CDFIT, store_wght, ldelley, lcfac(numfunc), , nlcfac(numfunc),lxfac(numfunc), nlxfac(numfunc), , xccomb(numfunc), levelshift, damp, diis, @@ -123,7 +125,7 @@ c & AO_bas_han, CD_bas_han, XC_bas_han, , lrchi,irchi,lrdelchi,irdelchi, , g_cdinv, g_2ceri, sic_orb_spin, sic_orb_occ, sic_orb_index, - , g_sic_dens, aux_ik, g_s12m,g_s12p, + , g_sic_dens, aux_ik, g_s12m,g_s12p, g_movecs0, cc AJL/Begin/FDE & geom_fde, FD_bas_han, nbf_fde, nbf_fde_mxprim, nbf_fde_mxang, & nbf_fde_mxcont, nbf_fde_mxnbf_cn, nbf_fde_mxnbf_ce, diff --git a/src/nwdft/input_dft/dft_inpana.F b/src/nwdft/input_dft/dft_inpana.F index 0b3cb1d668..f3babe5129 100644 --- a/src/nwdft/input_dft/dft_inpana.F +++ b/src/nwdft/input_dft/dft_inpana.F @@ -840,6 +840,12 @@ subroutine dft_inpana(rtdb) call util_print_centered & (LuOut,'Convergence Information',20,.true.) write(LuOut,3231)hl_tol, nfock + if(lmaxov_imom) then + write(luout,'(10x,a,/)') + I ' Initial Maximum Overlap Method' + elseif(lmaxov) then + write(luout,'(10x,a,/)') ' Maximum Overlap Method' + endif write(LuOut,3232)ndamp, rlshift asap_10c = ' ASAP ' start_10c = ' start ' diff --git a/src/nwdft/input_dft/dft_input.F b/src/nwdft/input_dft/dft_input.F index 8a448910f6..5299026535 100644 --- a/src/nwdft/input_dft/dft_input.F +++ b/src/nwdft/input_dft/dft_input.F @@ -30,7 +30,7 @@ subroutine dft_input(rtdb) integer num_dirs ! No. of known directives cc AJL/Begin/FDE c parameter (num_dirs = 48) - parameter (num_dirs = 54) + parameter (num_dirs = 55) cc AJL/End character*12 dirs(num_dirs) character*255 test @@ -96,7 +96,7 @@ subroutine dft_input(rtdb) $ 'frozemb', 'frozemb_xc', 'frozemb_ts', $ 'cgmin','nocgmin','tol2e','ri-scf','lock', $ 'rodft','fukui','maxiter','vspec','xps','xdm', - $ 'densmat','adft','freecdfit','end'/ + $ 'densmat','adft','freecdfit','imom','end'/ c c Qin / cdft integer nconstr @@ -151,7 +151,7 @@ subroutine dft_input(rtdb) $ 2700, 2800, 2900, 3000, 3100, 3200, 3300, 3400, $ 3500, 3520, 3530, $ 3600, 3600, 3700, 3800, 3900, 4000, 4100, 4200, 4300, - $ 4400, 4500, 4600, 4700, 4800, 9999) ind + $ 4400, 4500, 4600, 4700, 4800, 4900, 9999) ind call errquit('dft_input: unimplemented directive', ind, & INPUT_ERR) @@ -274,6 +274,8 @@ subroutine dft_input(rtdb) 1000 lmaxov = .true. if (.not. rtdb_put(rtdb, 'dft:max_ovl', mt_log, 1, lmaxov)) & call errquit('dft_input: rtdb_put failed', 1000, RTDB_ERR) + if (.not.rtdb_put(rtdb,'dft:imom', mt_log, 1, .false.)) + & call errquit('dft_input: rtdb_put failed',1001, RTDB_ERR) c goto 10 c @@ -1013,6 +1015,15 @@ subroutine dft_input(rtdb) if (.not.rtdb_put(rtdb,'dft:freecdfit', mt_log, 1, .true.)) & call errquit('dft_input: rtdb_put failed',4800, RTDB_ERR) goto 10 +c +c IMOM aka max_ovl with initial M.O.s +c + 4900 continue + if (.not.rtdb_put(rtdb,'dft:imom', mt_log, 1, .true.)) + & call errquit('dft_input: rtdb_put failed',4900, RTDB_ERR) + if (.not.rtdb_put(rtdb,'dft:max_ovl', mt_log, 1, .true.)) + & call errquit('dft_input: rtdb_put failed',4901, RTDB_ERR) + goto 10 c 9999 continue c diff --git a/src/nwdft/input_dft/dft_rdinput.F b/src/nwdft/input_dft/dft_rdinput.F index 4e18fc1056..81d3565eb0 100644 --- a/src/nwdft/input_dft/dft_rdinput.F +++ b/src/nwdft/input_dft/dft_rdinput.F @@ -58,7 +58,7 @@ Subroutine dft_rdinput(rtdb) External int_normalize External int_norm_2c External atom_tag_check - logical status + logical status,exact_2c c me=ga_nodeid() c @@ -172,7 +172,10 @@ Subroutine dft_rdinput(rtdb) & lmaxov)) lmaxov=.false. if (.not. rtdb_put(rtdb, 'dft:max_ovl', & mt_log, 1, lmaxov)) - & call errquit('dft_rdinput: rtdb_put failed', 6, RTDB_ERR) + & call errquit('dft_rdinput: rtdb_put failed', 6, RTDB_ERR) + else + if (.not. rtdb_get(rtdb, 'dft:imom', mt_log, 1, lmaxov_imom)) + & lmaxov_imom=.false. endif c if (.not. rtdb_get(rtdb, 'dft:lb94', mt_log, 1, @@ -1116,7 +1119,21 @@ Subroutine dft_rdinput(rtdb) c if (.not. bas_create(CD_bas_han, 'cd basis')) & call errquit(pname//'bas_create?',102, BASIS_ERR) - CDFIT=bas_rtdb_load(rtdb, geom, CD_bas_han, 'cd basis') + cdfit=bas_rtdb_load(rtdb, geom, CD_bas_han, 'cd basis') +c +c cdfit and x2c are not compatible +c + if (.not. rtdb_get(rtdb,'x2c',mt_log,1,exact_2c)) + & exact_2c = .false. + if(exact_2c.and.cdfit) then + if(ga_nodeid().eq.0) then + write(LuOut,*) + write(LuOut,*) 'WARNING: CD fitting disabled' + write(LuOut,*) ' when x2c is used' + write(LuOut,*) + cdfit=.false. + endif + endif c c if adft && cdfit bas not provided, try to load c def2-universal-jfit diff --git a/src/nwdft/input_dft/xc_inp.F b/src/nwdft/input_dft/xc_inp.F index 6187a26150..f59a74d3e2 100644 --- a/src/nwdft/input_dft/xc_inp.F +++ b/src/nwdft/input_dft/xc_inp.F @@ -4832,6 +4832,9 @@ subroutine xcinp_fact_noloc(test,funcname,fact_out) write(LuOut,*)' total ',funcname(1:inp_strlen(funcname)), & ' is used. ' goto 1 + else + fact_out=1d0 + call inp_prev_field() endif else fact_out=1d0 diff --git a/src/nwdft/scf_dft/dft_canorg.F b/src/nwdft/scf_dft/dft_canorg.F index e65bf081c6..b9ec169f31 100644 --- a/src/nwdft/scf_dft/dft_canorg.F +++ b/src/nwdft/scf_dft/dft_canorg.F @@ -348,14 +348,6 @@ subroutine dft_convpam(oprint,iter,etnew,etold,enuc) endif if (nodiis)diising = .false. c - lmaxov = lmaxov_sv -c don't turn off max_ovl -c if ((lumo - homo).lt.-hl_tol.and.lmaxov)then -c lmaxov = .false. -c if (ga_nodeid().eq.0 .and. oprint) -c & write(LuOut,224)homo, lumo -c endif -c if (oprint.and.ga_nodeid().eq.0)then current_cpu = util_cpusec() if (nexc.le.1)then diff --git a/src/nwdft/scf_dft/dft_conv.fh b/src/nwdft/scf_dft/dft_conv.fh index 534841b4f1..ac2b023967 100644 --- a/src/nwdft/scf_dft/dft_conv.fh +++ b/src/nwdft/scf_dft/dft_conv.fh @@ -15,7 +15,7 @@ c convergence declarations double precision homo, lumo, homo_lumo_gap double precision ssmear,rho_n integer ndamp_input, ndamp_def - logical check_shift, lmaxov_sv + logical check_shift c c early convergence tolerances c @@ -28,7 +28,7 @@ c integer c logical . diising, damping, levelshifting,ldmix, . keep_damp_on,keep_levl_on, keep_diis_on, - . check_shift, lmaxov_sv + . check_shift diff --git a/src/nwdft/scf_dft/dft_diagn.F b/src/nwdft/scf_dft/dft_diagn.F index 24dbea820b..b0850cce75 100644 --- a/src/nwdft/scf_dft/dft_diagn.F +++ b/src/nwdft/scf_dft/dft_diagn.F @@ -3,6 +3,7 @@ subroutine dft_diagn(levelshifting, , nmo,ncanorg, . g_fock,g_s,g_movecs,g_tmp,g_svecs, + , g_movecs_old, , evals,svals,nocc,homo,lumo,toll_s, c c MN solvation models --> @@ -31,6 +32,7 @@ subroutine dft_diagn(levelshifting, integer g_s ! [in] integer g_movecs ! [in] integer g_svecs ! [in] + integer g_movecs_old ! [in] integer nocc ! [in] double precision evals(*) ! [out] double precision svals(*) ! [in] @@ -197,7 +199,7 @@ subroutine dft_diagn(levelshifting, c if (lmaxov)then call dft_mxovl(ao_bas_han, evals, - & g_movecst, g_movecs, g_s, g_fock, + & g_movecst, g_movecs_old, g_s, g_fock, , nocc,oprint_conv_details, , homo,lumo) endif diff --git a/src/nwdft/scf_dft/dft_mxovl.F b/src/nwdft/scf_dft/dft_mxovl.F index a635fc3b79..4f13ad0f3b 100644 --- a/src/nwdft/scf_dft/dft_mxovl.F +++ b/src/nwdft/scf_dft/dft_mxovl.F @@ -86,12 +86,12 @@ subroutine dft_mxovl(basis, evals, c write(*,*)' orbital order: ',(int_mb(k_ord+i-1),i=1,nbf) c endif c - call ga_copy(g_evecs,g_oevecs) + call ga_copy(g_evecs,g_tmp) call dcopy(nbf,evals,1,dbl_mb(k_tmp),1) call dfill(nbf,0.d0,evals,1) do i=me+1,nbf,nproc ix=int_mb(k_ord+i-1) - call get_col(g_oevecs,nbf,ix,DBL_MB(k_scr)) + call get_col(g_tmp,nbf,ix,DBL_MB(k_scr)) evals(i)=dbl_mb(k_tmp+ix-1) call put_col(g_evecs,nbf,i,DBL_MB(k_scr)) enddo diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F index 0ff9eea384..584cc77321 100644 --- a/src/nwdft/scf_dft/dft_scf.F +++ b/src/nwdft/scf_dft/dft_scf.F @@ -297,7 +297,6 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, call ecce_print_module_entry('dft') dft_scf = .false. ocosmo_got_gasphase = .false. - lmaxov_sv = lmaxov oprint = util_print('information', print_low) oprint_info = util_print('common', print_debug) oprint_parm = util_print('parameters', print_default) @@ -690,26 +689,13 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, c c == force sleazy SCF into "direct" mode == call fock_force_direct(rtdb) -c -c ------------------------------------------- -c calculate superposition of atomic densities -c if ZORA or X2C functionality is requested -c ------------------------------------------- - if ((do_zora .or. do_x2c) .and. .not.x2c_noatm()) then - call ga_zero(g_dens_at(1)) - if (ipol.gt.1) call ga_zero(g_dens_at(2)) - call guess_dens(rtdb, geom, ao_bas_han, g_dens_at) - call dft_quickguess(ipol,nbf_ao,g_dens_at,oskel, - N ntotel,nclosed, - D .false.) - else if (do_x2c .and. x2c_noatm()) then - call ga_zero(g_dens_at(1)) - if (ipol.gt.1) call ga_zero(g_dens_at(2)) - end if ! do_zora .or. do_x2c + call x2czora_atguess(rtdb,geom,ao_bas_han, + i ipol, nbf_ao, oskel, ntotel, nclosed, + d do_zora, do_x2c, + g g_dens_at) c c == get atomic zora contributions == - if (.not.rtdb_get(rtdb,'zora',mt_log,1,do_zora)) do_zora = .false. c if (do_zora) then if (me.eq.0) then @@ -827,40 +813,15 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, do i=1,ipol call ga_copy(g_rel(i),g_zora_Kinetic(i)) enddo - end if ! do_zora -c -c ------------------------------------------------- -c set up an exact decoupling Hamiltonian (optional) -c ------------------------------------------------- - - if (do_x2c) then - if (me.eq.0) write (luout,*) 'allocating g_x2c',nbf_ao - - if(.not.ga_duplicate(g_vxc(1),g_rel(1),'x2c 1')) - & call errquit('dft_scf: ga_duplicate failed',666, GA_ERR) - call ga_zero(g_rel(1)) - - if (me.eq.0) write (luout,*) 'calling calc_x2c_1e_scalar' - -c note: g_vxc is used as temp array in the numerical -c integration routines. -c g_x2c_u2c is created in the x2c routine and survives -c if keepU=.T. Same for the transformation matrices g_xc_u(:). -c optionally, g_x2c_c2u is also allocated and kept. - - call calc_x2c_1e_scalar_ga(rtdb, - & nexc, g_dens_at, g_vxc, g_rel(1), g_x2c_u, - & g_x2c_u2c, g_x2c_c2u, toll_s) - - - if (ipol.gt.1) then - if(.not.ga_duplicate(g_vxc(2),g_rel(2),'x2c 2')) - & call errquit('dft_scf: ga_duplicate failed',1, GA_ERR) - call ga_copy(g_rel(1),g_rel(2)) - end if - - - end if ! do_x2c + end if ! do_zora + call x2c_guess(rtdb,nexc,ipol, + t toll_s, + d do_x2c, + g g_vxc,g_rel,g_dens_at, + g g_x2c_u,g_x2c_u2c, + N nbf_ao) + +c c c == determine guess == if(.not.rtdb_get(rtdb,'back_to_atguess',mt_int,1, @@ -904,6 +865,19 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, endif if(staticguess) llldb_out=util_statldb(llldb,rtdb) call dft_guessout(nmo,nbf_ao,g_gmovecs,g_movecs,ipol) + if (.not.rtdb_get(rtdb, 'dft:imom', mt_log, 1, + & lmaxov_imom)) lmaxov_imom=.false. + if (lmaxov_imom) then +c store g_movecs for max_ovl as g_movecs0 + if(.not.ga_duplicate(g_movecs(1),g_movecs0(1),'movecs0')) + & call errquit('dft_scf: ga_duplicate failed',0, GA_ERR) + call ga_copy(g_movecs(1),g_movecs0(1)) + if(ipol.gt.1) then + if(.not.ga_duplicate(g_movecs(2),g_movecs0(2),'movecs0')) + & call errquit('dft_scf: ga_duplicate failed',2,GA_ERR) + call ga_copy(g_movecs(2),g_movecs0(2)) + endif + endif if (me.eq.0.and.oprint) & write(LuOut,'(2x," Time after variat. SCF: ",f8.1)') & util_wallsec() @@ -1500,9 +1474,13 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, endif enddo endif + if (.not.lmaxov_imom) then + g_movecs0(ispin)=g_movecs(ispin) + endif call dft_diagn(levelshifting, , nmo(ispin),ncanorg, . g_focks(ispin),g_s,g_movecs(ispin),g_tmp,g_svecs, + . g_movecs0(ispin), , dbl_mb(k_eval(ispin)),svals,noc(ispin), , homo,lumo,toll_s, , oprint_intermediate_fock,oprint_time, @@ -2558,7 +2536,15 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, & ('dft_scf: could not destroy g_focks1', 0, GA_ERR) if (ipol.gt.1) then if (.not. ga_destroy(g_focks(2))) call errquit - & ('dft_scf: could not destroy g_focks2', 0, GA_ERR) + & ('dft_scf: could not destroy g_focks2', 0, GA_ERR) + if (lmaxov_imom) then + if (.not. ga_destroy(g_movecs0(1))) call errquit + & ('dft_scf: could not destroy g_movecs01', 0, GA_ERR) + if (ipol.gt.1) then + if (.not. ga_destroy(g_movecs0(2))) call errquit + & ('dft_scf: could not destroy g_movecs02', 0, GA_ERR) + endif + endif end if c c == if frozen embedding == diff --git a/src/nwdft/so_dft/dft_scf_so.F b/src/nwdft/so_dft/dft_scf_so.F index 0faeb153e9..559f2c1545 100644 --- a/src/nwdft/so_dft/dft_scf_so.F +++ b/src/nwdft/so_dft/dft_scf_so.F @@ -204,7 +204,7 @@ logical function dft_scf_so double precision homo, lumo, homo_lumo_gap integer l_ir, k_ir logical last_time_energy - logical check_shift, lmaxov_sv + logical check_shift character*7 name character*4 scftype character*255 basis_name, basis_trans @@ -272,7 +272,6 @@ logical function dft_scf_so call ecce_print_module_entry('dft') dft_scf_so = .false. nbf_mo = 2*nbf_ao - lmaxov_sv = lmaxov oprint = util_print('information', print_low) oprint_info = util_print('common', print_debug) oprint_parm = util_print('parameters', print_default) @@ -2040,16 +2039,6 @@ logical function dft_scf_so c Etold = Etnew ! store new energy c - lmaxov = lmaxov_sv - if ((lumo - homo).lt.-hl_tol.and.lmaxov)then - lmaxov = .false. - if (me.eq.0 .and. oprint_conv_details) - & write(LuOut,224)homo, lumo - 224 format(10x,' HOMO = ',f6.2,' LUMO = ',f6.2, - & /,10x,'Significant orbital reordering with', - & ' maximum overlap', - & /,10x,'turned ON. Turning max_ovl OFF.') - endif c if (oprint_energy_step.and.me.eq.0)then current_cpu = util_cpusec() diff --git a/src/nwdft/x2c/GNUmakefile b/src/nwdft/x2c/GNUmakefile index 64d8147b72..709fd46875 100644 --- a/src/nwdft/x2c/GNUmakefile +++ b/src/nwdft/x2c/GNUmakefile @@ -13,6 +13,7 @@ calc_x2c_hfc_scalar.o \ write_x2c_pc_dip.o \ read_x2c_pc_dip.o \ + x2c_utils.o \ x2c_scf.o diff --git a/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F b/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F index 4d22fca181..da6b09d047 100644 --- a/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F +++ b/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F @@ -221,7 +221,7 @@ subroutine calc_x2c_1e_scalar_ga (rtdb, c create S matrix GA. Do we need to use that atom-block stuff c here, like they do in the SCF calling routine dft_main0d.F ??? - if (.not. ga_create(MT_DBL,nu,nc,'g_s',1,1,g_s)) call + if (.not. ga_create(MT_DBL,nu,nu,'g_s',1,1,g_s)) call & errquit(pname//': ga_create failed g_s',11,GA_ERR) call ga_zero(g_s) diff --git a/src/nwdft/x2c/x2c_utils.F b/src/nwdft/x2c/x2c_utils.F new file mode 100644 index 0000000000..966bb37648 --- /dev/null +++ b/src/nwdft/x2c/x2c_utils.F @@ -0,0 +1,90 @@ + subroutine x2c_guess(rtdb,nexc,ipol, + t toll_s, + d do_x2c, + g g_vxc,g_rel,g_dens_at, + g g_x2c_u,g_x2c_u2c, + N nbf_ao) + implicit none +#include "rtdb.fh" +#include "global.fh" +#include "stdio.fh" +#include "errquit.fh" + integer rtdb,nexc,ipol + double precision toll_s + logical do_x2c + integer g_vxc(*) ! [input] + integer g_rel(*) ! [output] + integer g_dens_at(*) + integer g_x2c_u(*),g_x2c_u2c,g_x2c_c2u + integer nbf_ao +c + integer me +c +c ------------------------------------------------- +c set up an exact decoupling Hamiltonian (optional) +c ------------------------------------------------- + me=ga_nodeid() + if (do_x2c) then + if (me.eq.0) write (luout,*) 'allocating g_x2c',nbf_ao + + if(.not.ga_duplicate(g_vxc(1),g_rel(1),'x2c 1')) + & call errquit('dft_scf: ga_duplicate failed',666, GA_ERR) + call ga_zero(g_rel(1)) + + if (me.eq.0) write (luout,*) 'calling calc_x2c_1e_scalar' + +c note: g_vxc is used as temp array in the numerical +c integration routines. +c g_x2c_u2c is created in the x2c routine and survives +c if keepU=.T. Same for the transformation matrices g_xc_u(:). +c optionally, g_x2c_c2u is also allocated and kept. + + call calc_x2c_1e_scalar_ga(rtdb, + & nexc, g_dens_at, g_vxc, g_rel(1), g_x2c_u, + & g_x2c_u2c, g_x2c_c2u, toll_s) + + + if (ipol.gt.1) then + if(.not.ga_duplicate(g_vxc(2),g_rel(2),'x2c 2')) + & call errquit('dft_scf: ga_duplicate failed',1, GA_ERR) + call ga_copy(g_rel(1),g_rel(2)) + end if + + + end if ! do_x2c + + return + end + + subroutine x2czora_atguess(rtdb,geom,ao_bas_han, + i ipol, nbf_ao, oskel, ntotel, nclosed, + d do_zora, do_x2c, + g g_dens_at) + implicit none + integer rtdb,geom,ao_bas_han + integer ipol, nbf_ao, oskel, ntotel, nclosed + logical do_zora, do_x2c + integer g_dens_at(*) +c + logical x2c_noatm + external x2c_noatm + +c +c ------------------------------------------- +c calculate superposition of atomic densities +c if ZORA or X2C functionality is requested +c ------------------------------------------- + + if ((do_zora .or. do_x2c) .and. .not.x2c_noatm()) then + call ga_zero(g_dens_at(1)) + if (ipol.gt.1) call ga_zero(g_dens_at(2)) + call guess_dens(rtdb, geom, ao_bas_han, g_dens_at) + call dft_quickguess(ipol,nbf_ao,g_dens_at,oskel, + N ntotel,nclosed, + D .false.) + else if (do_x2c .and. x2c_noatm()) then + call ga_zero(g_dens_at(1)) + if (ipol.gt.1) call ga_zero(g_dens_at(2)) + end if ! do_zora .or. do_x2c + return + end diff --git a/src/property/GNUmakefile b/src/property/GNUmakefile index 09b46fc4cc..52145a27dc 100644 --- a/src/property/GNUmakefile +++ b/src/property/GNUmakefile @@ -64,6 +64,7 @@ CalcPerturbedTDPmat1_opt.o \ localization_driver.o \ ibo_localization.o \ + pm_localization.o \ hnd_vec_write.o \ giao_b1_movecs_tools.o \ aor_r1_beta_anl_tools.o\ diff --git a/src/property/aor_r1_beta_anl.F b/src/property/aor_r1_beta_anl.F index 0841c8d5df..c56ac8ea8f 100644 --- a/src/property/aor_r1_beta_anl.F +++ b/src/property/aor_r1_beta_anl.F @@ -234,7 +234,7 @@ subroutine aor_r1_beta_anl( & g_tran)) ! create g_tran & call errquit (trim(cstemp),0,GA_ERR) if (debug) write (luout,*) 'g_tran allocated' - call util_file_name('lmotrans',.true.,.true.,lmotrans) + call util_file_name('lmotrans',.false.,.false.,lmotrans) if(.not.file_read_ga(lmotrans,g_tran)) call errquit $ ('aor_r1_beta_anl: could not read lmotrans',0, DISK_ERR) end if ! lmo diff --git a/src/property/hnd_efgmap.F b/src/property/hnd_efgmap.F index 845e5f3da2..146506f24f 100644 --- a/src/property/hnd_efgmap.F +++ b/src/property/hnd_efgmap.F @@ -132,21 +132,26 @@ subroutine hnd_efgmap(rtdb,basis,geom) efgxy = dbl_mb(k_efgs+3+6*(iat-1))/3.0d0 efgxz = dbl_mb(k_efgs+4+6*(iat-1))/3.0d0 efgyz = dbl_mb(k_efgs+5+6*(iat-1))/3.0d0 - do 210 i = 1,nat + do i = 1,nat + if(i.ne.iat) then xn = dbl_mb(k_xyzpt +3*(i-1)) - xp yn = dbl_mb(k_xyzpt+1+3*(i-1)) - yp zn = dbl_mb(k_xyzpt+2+3*(i-1)) - zp zan = dbl_mb(k_zanpt+i-1) rr = sqrt(xn*xn + yn*yn + zn*zn) - if (rr.lt.1.0d-3) go to 210 - rr5=rr*rr*rr*rr*rr - efgxx = efgxx - zan*xn*xn/rr5 - efgyy = efgyy - zan*yn*yn/rr5 - efgzz = efgzz - zan*zn*zn/rr5 - efgxy = efgxy - zan*xn*yn/rr5 - efgxz = efgxz - zan*xn*zn/rr5 - efgyz = efgyz - zan*yn*zn/rr5 - 210 continue + if (rr.lt.1d-3) then + write(luout,9993) xp,yp,zp,i,rr + else + rr5=rr*rr*rr*rr*rr + efgxx = efgxx - zan*xn*xn/rr5 + efgyy = efgyy - zan*yn*yn/rr5 + efgzz = efgzz - zan*zn*zn/rr5 + efgxy = efgxy - zan*xn*yn/rr5 + efgxz = efgxz - zan*xn*zn/rr5 + efgyz = efgyz - zan*yn*zn/rr5 + endif + endif + enddo c c ----- form -efc- contribution ----- c from cosmo point charges !!!! @@ -158,7 +163,7 @@ subroutine hnd_efgmap(rtdb,basis,geom) zn = dbl_mb(k_efcc+3*(i-1)+2) - zp rr = sqrt(xn*xn + yn*yn + zn*zn) if (rr.lt.1.0d-3) then - if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i + if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i,rr else rr5=rr*rr*rr*rr*rr efgxx = efgxx - dbl_mb(k_efcz+i-1)*xn*xn/rr5 @@ -180,7 +185,7 @@ subroutine hnd_efgmap(rtdb,basis,geom) zn = dbl_mb(i_cbq+3*(i-1)+2) - zp rr = sqrt(xn*xn + yn*yn + zn*zn) if (rr.lt.1.0d-3) then - write(luout,9993) xp,yp,zp,i + write(luout,9993) xp,yp,zp,i,rr else rr5=rr*rr*rr*rr*rr efgxx = efgxx - dbl_mb(i_qbq+i-1)*xn*xn/rr5 @@ -303,7 +308,8 @@ subroutine hnd_efgmap(rtdb,basis,geom) 9994 format(' 1 a.u. = 0.324123 10**(16) esu/cm**3 ', 1 ' ( or statvolts/cm**2 )',' = 0.97174 10**(22) v/m**2 ',/) 9993 format(' --- Warning - electric field gradient at ', - 1 3f10.5,' . contribution from -efc- ',i3,' ignored') + 1 3f10.5,' . contribution from -efc- ',i3,' ignored for rr=', + 1 1f10.5) 9992 format(1x,'Principal components (a.u.) and orientation ', 1 /,' of principal axis w.r.t. absolute frame', 2 22x,'Asymmetry parameter eta',/,1x,86(1h-)) diff --git a/src/property/hnd_sdfc.F b/src/property/hnd_sdfc.F index f6b4975d8b..43c7109bca 100644 --- a/src/property/hnd_sdfc.F +++ b/src/property/hnd_sdfc.F @@ -51,8 +51,9 @@ subroutine hnd_sdfc(rtdb,geom,basis,vectors,nclosed,nopen,nvirt, data ilist /1,4,5, 4,2,6, 5,6,3/ c parameter(froth=4.0d0/3.0d0) - parameter(pifac=froth*3.14159265358979323846264338327950288419d0) +c parameter(pifac=froth*3.14159265358979323846264338327950288419d0) c + pifac=acos(-1d0)*froth oskel = .false. c c Integral initialization diff --git a/src/property/hnd_spinspin.F b/src/property/hnd_spinspin.F index 43870e368f..10ff45e4e6 100644 --- a/src/property/hnd_spinspin.F +++ b/src/property/hnd_spinspin.F @@ -40,6 +40,7 @@ subroutine hnd_spinspin(rtdb,basis,geom) double precision hbar, gfactor, masselec, echarge, bohrrad double precision uamu, amu, massprot, pramu, light, autohz double precision factor, nfc, nsd, nsdfc, npso, ndso + integer max_pairs,max_icom c parameter(pi=3.14159265358979323846264338327950288419d0) parameter(clight=2.99782458d8) ! Speed of light in m/s @@ -63,6 +64,7 @@ subroutine hnd_spinspin(rtdb,basis,geom) parameter(nsd=(gfactor/2.0d0)**2*factor) ! SD-SD term prefactor parameter(nsdfc=4.0d0/6.0d0*(gfactor**2)*pi*factor) ! SD-FC term prefactor parameter(npso=factor, ndso=factor) ! PSO-PSO and DSO-DSO term prefactor + parameter(max_icom=9,max_pairs=max_icom*(max_icom-1)/2) ! safe c if (ga_nodeid().eq.0) write(luout,9999) c @@ -80,7 +82,26 @@ subroutine hnd_spinspin(rtdb,basis,geom) if (.not.rtdb_get(rtdb, 'spinspin:pairs', MT_INT, 1,ipairs)) then if (.not.geom_ncent(geom, icom_atom)) call & errquit('hnd_spinspin: geom_ncent failed ',0, GEOM_ERR) - ipairs = icom_atom*(icom_atom-1) + ipairs = icom_atom*(icom_atom-1)/2 + if(ga_nodeid().eq.0) then + write(luout,*) ' Spin-spin coupling atoms = ',icom_atom + write(luout,*) ' Spin-spin coupling Number of pairs = ',ipairs + endif + if(ipairs.gt.max_pairs) then + if(ga_nodeid().eq.0) then + write(luout,*) ' ' + write(luout,*) ' WARNING:' + write(luout,*) ' Spin-spin coupling number of pairs reduced' + write(luout,2023) ' from ',ipairs,' to ',max_pairs + write(luout,*) ' Spin-spin coupling atoms reduced' + write(luout,2023) ' from ',icom_atom,' to ',max_icom + 2023 format(a,i8,a,i8) + write(luout,*) ' ' + endif + call ga_sync() + ipairs=max_pairs + icom_atom=max_icom + endif endif if (.not. ma_push_get(mt_int,ipairs*2,'pairs',l_pr,k_pr)) & call errquit('hnd_spinspin: ma_push_get failed k_tmp',0,MA_ERR) @@ -98,13 +119,11 @@ subroutine hnd_spinspin(rtdb,basis,geom) c if (icom_atom.gt.0) then ixy = 0 - do i = 1, icom_atom - do j = 1, icom_atom - if (i.ne.j) then - int_mb(k_pr+ixy) = i - int_mb(k_pr+ipairs+ixy) = j - ixy = ixy + 1 - endif + do i = 1, icom_atom-1 + do j = i+1, icom_atom + int_mb(k_pr+ixy) = i + int_mb(k_pr+ipairs+ixy) = j + ixy = ixy + 1 enddo enddo else diff --git a/src/property/ibo_localization.F b/src/property/ibo_localization.F index db5b52c44b..269a51fd8d 100644 --- a/src/property/ibo_localization.F +++ b/src/property/ibo_localization.F @@ -86,11 +86,6 @@ subroutine ibo_localization(rtdb, geom, ltyp, basis, g_movecs, integer ga_create_atom_blocked external ga_create_atom_blocked - - character*(256) lmotrans - logical file_write_ga - external file_write_ga - character*(16) pname c ================================================================= @@ -697,15 +692,6 @@ subroutine ibo_localization(rtdb, geom, ltyp, basis, g_movecs, call ga_sync -c write transformation to scratch file - - call util_file_name('lmotrans',.true.,.true.,lmotrans) - if(.not.file_write_ga(lmotrans,g_tmp1)) call errquit - & (pname//': could not write lmotrans',0, DISK_ERR) - - if (debug) write (luout,*) - & pname//': lmos reordered and lmotrans written' - c transform CMOs to re-ordered LMOs if (.not. ga_create(MT_DBL, nbf, n2 , 'loc:tmp2', diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F index cfe09c94df..2b545a5119 100644 --- a/src/property/localization_driver.F +++ b/src/property/localization_driver.F @@ -44,20 +44,26 @@ subroutine localization_driver (rtdb, basis, geom, loctype) integer loctype c local GA handles: - integer g_uc(4), g_smat, g_sc, g_tran + integer g_uc(4), g_smat, g_sc, g_t integer g_movecs(2), g_cmo(2), g_temp, g_tmp1, g_tmp2 + integer g_sc0 c MA variables: integer l_c, k_c, l_sc, k_sc, l_eval, k_eval, l_occ, k_occ integer l_dip(3), k_dip(3) integer l_pop, k_pop, l_list, k_list + integer l_iloc, k_iloc c other local variables: integer loc_opt integer nclosed(2), nopen(2), nvirt(2), ncore, nocc, nvir, - & ndens, nbf, nmo, nloc, i, natoms + & nbf, nmo, nloc, i, natoms, nspin + + character*(2) lspin(2) + data lspin /'_A','_B'/ + character*(10) filename integer info, dbg, ispin @@ -70,10 +76,6 @@ subroutine localization_driver (rtdb, basis, geom, loctype) logical oskel, status data tol2e /1.0d-10/ - integer maxnloc - parameter (maxnloc = 10000) - integer iloc(maxnloc) - double precision dummy(3) double precision origin(3) data origin/0d0,0d0,0d0/ @@ -107,7 +109,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) if (debug) write(luout,*) 'entering '//pname if (loctype.lt.1 .or. loctype.gt.3) - & call errquit('loc_driver: loctype out of range',0, RTDB_ERR) + & call errquit(pname//': loctype out of range',0, RTDB_ERR) oprint = util_print('information', print_low) oprint = oprint .and. ga_nodeid().eq.0 @@ -140,15 +142,6 @@ subroutine localization_driver (rtdb, basis, geom, loctype) & loc_opt )) & loc_opt = 0 -c option is currently only implemented for IBOs: - - if (loc_opt.gt.0 .and. (loctype.ne.3)) then - if (oprint) write(luout,'(/1x,a/1x,a)') - & 'localization option not implemented for chosen loc. type', - & 'setting option to 0 ...' - loc_opt = 0 - end if - if (oprint) then if (loc_opt .eq.0) then call util_print_centered(luout, @@ -165,8 +158,6 @@ subroutine localization_driver (rtdb, basis, geom, loctype) end if end if - - c ------------------------------------------------------- c assemble some data: c MO coeffs, orbital energies, density matrix, occupation @@ -174,13 +165,13 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c ------------------------------------------------------- if (.not. bas_numbf(basis,nbf)) call - & errquit('loc_driver: could not get nbf',0, BASIS_ERR) + & errquit(pname//': could not get nbf',0, BASIS_ERR) c allocate dbl_mb(k_occ) = fractional occupation numbers: if (.not. ma_push_get(mt_dbl,2*nbf,'occ num',l_occ,k_occ)) call - & errquit('loc_driver: ma_push_get failed k_occ',0,MA_ERR) + & errquit(pname//': ma_push_get failed k_occ',0,MA_ERR) c allocate dbl_mb(leval) = orbital energies: if (.not. ma_push_get(mt_dbl,2*nbf,'eigenval',l_eval,k_eval)) call - & errquit('loc_driver: ma_push_get failed k_eval',0,MA_ERR) + & errquit(pname//': ma_push_get failed k_eval',0,MA_ERR) call hnd_prp_vec_read(rtdb,geom,basis,nbf,nclosed,nopen, & nvirt,scftyp,g_movecs,dbl_mb(k_occ), @@ -188,7 +179,8 @@ subroutine localization_driver (rtdb, basis, geom, loctype) if (debug) & write (luout,*) 'loc driver: nclosed,nopen,nvirt',nclosed(1), - & nopen(1), nvirt(1) + & nopen(1), nvirt(1),nclosed(2), + & nopen(2), nvirt(2) natoms = 0 @@ -201,41 +193,47 @@ subroutine localization_driver (rtdb, basis, geom, loctype) if (natoms.gt.nw_max_atom) call errquit & (pname//': nw_max_atom too small ', 911, UNKNOWN_ERR) -c Skip localization if we have an open-shell system -c (to be extended eventually, localizing alpha and -c beta spin orbitals separately): - +c Check if we have a spin-restricted or unrestricted +c calculation and set nspin accoringly + + nspin = 0 + if (scftyp.eq.'UHF') then - if (oprint) write(luout,9020) - goto 7000 -c Note: ndens = 1 means closed shell -c ndens = 3 open shell, then g_dens has 3 components -c with 1=alpha, 2=beta, 3=total - endif - -c perform some sanity checks for the orbital occupations: - + + if (master) write (luout,'(/1x,a)') + & 'UNRESTRICTED calculation' + nspin = 2 + if (nclosed(1).ne.0 .or. nclosed(2).ne.0) call + & errquit(pname//': UHF but nclosed.ne.0',1, CALC_ERR) + + else if (scftyp.eq.'RHF') then + nspin = 1 c for RHF system there should be no open shell orbitals if (nopen(1).ne.0) call - & errquit('loc_driver: nopen.ne.0',0, CALC_ERR) - -c in this case, nclosed and nvirt should add up to nmo - if ((nclosed(1)+nvirt(1)).ne.nmo) call - & errquit('loc_driver: wrong no. of orbitals',0, CALC_ERR) + & errquit(pname//': RHF but nopen.ne.0',nopen(1), CALC_ERR) + else +c at present, ROHF, MCSCF not supported + call errquit(pname//': SCF type not supported: '// + & trim(scftyp),1,INPUT_ERR) + end if -c maxnloc is hard coded. We should allocate array iloc -c dynamically but for now let's make sure we don't get out of -c bounds: - - if (nmo.gt.maxnloc) call - & errquit('loc_driver: maxnloc too small',0, BASIS_ERR) +c Restricted: nclosed and nvirt should add up to nmo + if (nspin .eq. 1) then + if ((nclosed(1)+nvirt(1)).ne.nmo) call + & errquit(pname//': wrong no. of rhf orbitals', + & nmo, CALC_ERR) +c Unrestrcited: nopen + nvirt = nmo, per spin + else if (nspin.eq.2) then + if ((nopen(1)+nvirt(1)+nopen(2)+nvirt(2)).ne.(2*nmo)) call + & errquit(pname//': wrong no. of uhf orbitals', + & nmo, CALC_ERR) + end if -c for the time being, we set these variables here: + if (nspin.le.0 .or. nspin.gt.2) call + & errquit(pname//': nspin wrong',nspin, CALC_ERR) - ispin = 1 - nocc = nclosed(1) - nvir = nvirt(ispin) + if (debug) write (luout,*) 'loc_driver: setup complete' c -------------------------------------------- @@ -255,7 +253,9 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c ======================== c Pipek-Mezey localization c ======================== - + + if (.not. ma_push_get(mt_int, nmo, 'iloc', l_iloc, + & k_iloc)) call errquit(pname//': loc:iloc', 0, MA_ERR) c AO Overlap Matrix S: @@ -263,83 +263,145 @@ subroutine localization_driver (rtdb, basis, geom, loctype) call ga_zero(g_smat) call int_1e_ga(basis, basis, g_smat, 'overlap', .false.) -c PM localization needs S*C: - +c allocate memory + if (.not. ga_create(MT_DBL, nbf, nmo, 'loc:sc', - $ nbf, 0, g_sc)) call errquit('loc_driver: sc',0, GA_ERR) - call ga_dgemm('n', 'n', nbf, nmo, nbf, - $ 1.0d0, g_smat, g_movecs(1), 0.0d0, g_sc) + $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) + + if (.not.ga_duplicate(g_sc, g_sc0,'g_sc0')) call + & errquit(pname//': ga_create failed g_sc0',1,GA_ERR) + + if (.not. ma_push_get(mt_dbl, 2*nbf, 'sc', l_sc, k_sc)) + $ call errquit(pname//': ma for sc', 0, MA_ERR) + if (.not. ma_push_get(mt_dbl, 2*nbf, 'c', l_c, k_c)) + $ call errquit(pname//': ma for c', 0, MA_ERR) + if (.not. ma_push_get(mt_dbl, natoms, 'pop', l_pop, k_pop)) + & call errquit(pname//': loc:pop', 0, MA_ERR) + if (.not. ma_push_get(mt_int, natoms,'list', l_list, k_list)) + & call errquit(pname//': loc:list', 0, MA_ERR) -c allocate some memory used in the localization routine: + do ispin = 1,nspin - if (.not. ma_push_get(mt_dbl, 2*nbf, 'sc', l_sc, k_sc)) - $ call errquit('loc_driver: ma for sc', 0, MA_ERR) - if (.not. ma_push_get(mt_dbl, 2*nbf, 'c', l_c, k_c)) - $ call errquit('loc_driver: ma for c', 0, MA_ERR) + if (nspin.eq.1) then + nocc = nclosed(ispin) + else if (nspin.eq.2) then + nocc = nopen(ispin) + else + call errquit(pname//': pmloc nspin out of order', + & nspin, UNKNOWN_ERR) + end if + nvir = nvirt(ispin) -c localize core and occupied orbitals + if (nspin.gt.1 .and. master) then + write(luout,"(/1x,6('=')/1x,'Spin ',i1/1x,6('='))") ispin + end if - ispin = 1 +c PM localization needs S*C for this spin: + call ga_dgemm('n', 'n', nbf, nmo, nbf, + $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + +c save g_sc in g_sc0 to calculate the loc. transform later + + call ga_copy(g_sc, g_sc0) + + if (loc_opt.eq.0) then + + ltyp = 'occ' + call pm_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin), g_sc, g_sc0, + & nocc, nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), + & dbl_mb(k_pop), int_mb(k_list)) + + else if (loc_opt.eq.1) then + + ltyp = 'vir' + call pm_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin), g_sc, g_sc0, + & nocc, nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), + & dbl_mb(k_pop), int_mb(k_list)) + + else if (loc_opt.eq.2) then + + ltyp = 'occ' + call pm_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin), g_sc, g_sc0, + & nocc, nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), + & dbl_mb(k_pop), int_mb(k_list)) + + ltyp = 'vir' + call pm_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin), g_sc, g_sc0, + & nocc, nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), + & dbl_mb(k_pop), int_mb(k_list)) + + else + call errquit(pname//': loc_opt out of range',loc_opt, + & UNKNOWN_ERR) - do i = 1, nclosed(ispin) - iloc(i) = i - end do - nloc = nclosed(ispin) - -c jochen: comment: -c the PM localization routine was already available -c in nwchem - call localizePM(basis, dbl_mb(k_c), dbl_mb(k_sc), - & nloc, iloc, nbf, nmo, g_movecs, g_sc) + end if +c write transformation for this spin to scratch file +c (occ-occ transformation only) -c clean up some temp arrays - if (.not. ga_destroy(g_sc)) call errquit( - & 'loc_driver: error destroying g_sc',0, GA_ERR) - if (.not. ma_pop_stack(l_c)) call errquit( - & 'loc_driver: error MA pop c',0, MA_ERR) - if (.not. ma_pop_stack(l_sc)) call errquit( - & 'loc_driver: error MA pop sc',0, MA_ERR) + if (loc_opt.eq.0 .or. loc_opt.eq.2) then -c calculate the LMO transformation matrix -c from C(dagger,canonical) S C(locorb) + if (.not. ga_create(MT_DBL, nocc, nocc, 'loc:trans', + & nocc, 0, g_t)) call errquit(pname//' pmloc: g_t', + & 1, GA_ERR) -c first, read the CMOs again -> g_cmo + call ga_dgemm('t', 'n', nocc, nocc, nbf, + & 1.0d0, g_sc0, g_movecs(ispin), 0.0d0, g_t) - call hnd_prp_vec_read(rtdb,geom,basis,nbf,nclosed,nopen, - & nvirt,scftyp,g_cmo,dbl_mb(k_occ), - & dbl_mb(k_eval),nmo) + if (nspin.eq.1) then + filename='lmotrans' + else if (nspin.eq.2) then + filename='lmotrans'//lspin(ispin) + else + call errquit ( + & pname//' pmloc: nspin value not valid',1, + & UNKNOWN_ERR) + end if - if (.not. ga_create(MT_DBL, nclosed(1), nbf, 'loc:temp', - & nbf, 0, g_temp)) - & call errquit('loc_driver: temp',0, GA_ERR) - call ga_zero(g_temp) - call ga_dgemm('t', 'n', nclosed(1), nbf, nbf, - $ 1.0d0, g_cmo(1), g_smat, 0.0d0, g_temp) + call util_file_name(filename,.false.,.false.,lmotrans) + if(.not.file_write_ga(lmotrans,g_t)) call errquit + & (pname//' pmloc: could not write lmotrans',1, DISK_ERR) - if (.not. ga_destroy(g_smat)) call errquit( - & 'loc_driver: error destroying g_smat',0, GA_ERR) - if (.not. ga_create(MT_DBL, nclosed(1), nclosed(1), - & 'loc:smat',nbf, 0, g_smat)) - & call errquit('loc_driver: smat',0, GA_ERR) - call ga_zero(g_smat) - call ga_dgemm('n', 'n', nclosed(1), nclosed(1), nbf, - $ 1.0d0, g_temp, g_movecs(1), 0.0d0, g_smat) + if (master) write (luout,'(1x,a/1x,a)') + & 'PM transformation (occ.) written to file ', + & trim(lmotrans) - if (.not. ga_destroy(g_temp)) call errquit( - & 'loc_driver: error destroying g_temp',0, GA_ERR) - if (.not. ga_destroy(g_cmo(1))) call errquit( - & 'loc_driver: error destroying g_cmo(1)',0, GA_ERR) + if (.not. ga_destroy(g_t)) call errquit( + & pname//' pmloc: error destroying g_t',1, GA_ERR) -c loc transform is in g_smat. Write to file + end if ! save lmotrans for occ MOs - call util_file_name('lmotrans',.true.,.true.,lmotrans) - if(.not.file_write_ga(lmotrans,g_smat)) call errquit - $ ('loc_driver: could not write lmotrans',0, DISK_ERR) + end do ! ispin + +c deallocate arrays + +c clean up some temp arrays + if (.not. ga_destroy(g_sc)) call errquit( + & pname//': error destroying g_sc',0, GA_ERR) + + if (.not. ma_chop_stack(l_sc)) call errquit( + & pname//': error MA pop sc',0, MA_ERR) -c smat not needed anymore if (.not. ga_destroy(g_smat)) call errquit( - & 'loc_driver: error destroying g_smat',0, GA_ERR) + & pname//': error destroying g_smat',1, GA_ERR) + if (.not. ga_destroy(g_sc0)) call errquit( + & pname//': error destroying g_sc0',1, GA_ERR) c ================================================================= @@ -349,9 +411,17 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c Boys localization c ================= + if (nspin.gt.1) call + & errquit(pname//': Boys loc. not supported for open shell', + & nspin, INPUT_ERR) + + if (loc_opt.gt.0) call + & errquit(pname//': Boys loc. not supported for virtuals', + & loc_opt, INPUT_ERR) + do i = 1,4 if (.not. ga_create(MT_DBL, nbf, nbf, 'uc', - $ nbf, 0, g_uc(i))) call errquit('loc_driver:uc' + $ nbf, 0, g_uc(i))) call errquit(pname//': uc' & ,i,GA_ERR) call ga_zero(g_uc(i)) end do @@ -365,7 +435,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c calculate dipole-AO times C (mo-coeffs), store in uc(i) if (.not. ga_create(MT_DBL, nbf, nmo, 'sc', - $ nbf, 0, g_sc)) call errquit('loc_driver: sc',0, GA_ERR) + $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) do i = 1, 3 call ga_dgemm('n', 'n', nbf, nmo, nbf, $ 1.0d0, g_uc(i), g_movecs, 0.0d0, g_sc) @@ -389,16 +459,20 @@ subroutine localization_driver (rtdb, basis, geom, loctype) if (debug) write(luout,*) 'g_uc(4) done' c if (.not. ma_push_get(mt_dbl, 8*nbf, 'sc', l_sc, k_sc)) - $ call errquit('loc_driver: ma for sc', 0, MA_ERR) + $ call errquit(pname//': ma for sc', 0, MA_ERR) if (.not. ma_push_get(mt_dbl, 8*nbf, 'c', l_c, k_c)) - $ call errquit('ma for c', 0, MA_ERR) + $ call errquit(pname//': ma for c', 0, MA_ERR) + + if (.not. ma_push_get(mt_int, nmo, 'iloc', l_iloc, + & k_iloc)) call errquit(pname//': loc:iloc', 1, MA_ERR) if (debug) write(luout,*) 'MA c, sc complete' c localize core and occupied orbitals: do i = 1, nclosed(1) - iloc(i) = i + int_mb(k_iloc - 1 + i) = i +c iloc(i) = i end do nloc = nclosed(1) @@ -408,13 +482,13 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c we can use g_sc as a temp array as it is not further used if (.not. ga_destroy(g_sc)) call errquit( - & 'loc_driver: error destroying g_sc',0, GA_ERR) + & pname//': error destroying g_sc',0, GA_ERR) if (.not. ga_create(MT_DBL, nmo, nmo, 'sc', - $ nbf, 0, g_sc)) call errquit('loc_driver: sc',0, GA_ERR) + $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) do i = 1,3 if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i))) - $ call errquit('loc_driver: ma for dip', i, MA_ERR) + $ call errquit(pname//': ma for dip', i, MA_ERR) end do do i = 1,3 @@ -447,20 +521,20 @@ subroutine localization_driver (rtdb, basis, geom, loctype) do i = 3,1,-1 if (.not. ma_pop_stack(l_dip(i))) call errquit( - & 'loc_driver: error MA pop dip',i, MA_ERR) + & pname//': error MA pop dip',i, MA_ERR) end do c jochen: comment: c the Boys localization routine was already available c in nwchem call localizeFB(basis, dbl_mb(k_c), dbl_mb(k_sc), - $ nloc, iloc, nbf, nmo, g_movecs, g_uc) + $ nloc, int_mb(k_iloc), nbf, nmo, g_movecs, g_uc) c calculate orbital centroids again and print information do i = 1,3 if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i))) - $ call errquit('loc_driver: ma for dip', i, MA_ERR) + $ call errquit(pname//': ma for dip', i, MA_ERR) end do do i = 1,3 @@ -493,28 +567,28 @@ subroutine localization_driver (rtdb, basis, geom, loctype) do i = 3,1,-1 if (.not. ma_pop_stack(l_dip(i))) call errquit( - & 'loc_driver: error MA pop dip',i, MA_ERR) + & pname//': error MA pop dip',i, MA_ERR) end do c clean up temp arrays: if (.not. ga_destroy(g_sc)) call errquit( - & 'loc_driver: error destroying g_sc',0, GA_ERR) + & pname//': error destroying g_sc',0, GA_ERR) if (.not. ma_pop_stack(l_c)) call errquit( - & 'loc_driver: error MA pop c',0, MA_ERR) + & pname//': error MA pop c',0, MA_ERR) if (.not. ma_pop_stack(l_sc)) call errquit( - & 'loc_driver: error MA pop sc',0, MA_ERR) + & pname//': error MA pop sc',0, MA_ERR) do i = 1, 4 if (.not. ga_destroy(g_uc(i))) - & call errquit('loc_driver: error destroying uc',i, GA_ERR) + & call errquit(pname//': error destroying uc',i, GA_ERR) end do c smat not needed anymore if (.not. ga_destroy(g_smat)) call errquit( - & 'loc_driver: error destroying g_smat',0, GA_ERR) + & pname//': error destroying g_smat',0, GA_ERR) c =============================================================== @@ -525,13 +599,11 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c IAO-IBO localization (occupied or virtual orbitals) c =================================================== + g_smat = ga_create_atom_blocked(geom, basis, 'loc:smat') + call ga_zero(g_smat) + call int_1e_ga(basis, basis, g_smat, 'overlap', .false.) - ispin = 1 - nocc = nclosed(ispin) - nvir = nvirt(ispin) - -c allocate MA array for pairs of MOs. The actual dimensions -c needed are less or equal to 2*nbf +c allocate memory if (.not. ma_push_get(mt_dbl, 2*nbf, 'c mo', l_c, k_c)) & call errquit(pname//': ma for c', 0, MA_ERR) @@ -539,49 +611,125 @@ subroutine localization_driver (rtdb, basis, geom, loctype) if (.not. ma_push_get(mt_dbl, natoms, 'pop', l_pop, k_pop)) & call errquit(pname//': loc:pop', 0, MA_ERR) - if (.not. ma_push_get(mt_int, natoms, 'list', l_list, k_list)) - & call errquit(pname//': loc:list', 0, MA_ERR) + if (.not. ma_push_get(mt_int, natoms, 'list', l_list, + & k_list)) call errquit(pname//': loc:list', 0, MA_ERR) + + if (.not. ga_create(MT_DBL, nbf, nmo, 'loc:sc0', + & nbf, 0, g_sc0)) call errquit(pname//' ibo: sc0',0, GA_ERR) + + do ispin = 1,nspin + + if (nspin.eq.1) then + nocc = nclosed(ispin) + else if (nspin.eq.2) then + nocc = nopen(ispin) + else + call errquit(pname//': nspin out of order', + & nspin, UNKNOWN_ERR) + end if + nvir = nvirt(ispin) - if (loc_opt.eq.0) then - ltyp = 'occ' - call ibo_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) - - else if (loc_opt.eq.1) then - ltyp = 'vir' - call ibo_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) - - else if(loc_opt.eq.2) then - ltyp = 'occ' - call ibo_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) - - ltyp = 'vir' - call ibo_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) - - else - call errquit(pname//': loc_opt out of range',loc_opt, + if (nspin.gt.1 .and. master) then + write(luout,"(/1x,6('=')/1x,'Spin ',i1/1x,6('='))") ispin + end if + + if (debug) write(luout,*) pname//': ispin,nocc,nvir,nmo', + & ispin,nocc,nvir,nmo + + if (nocc+nvir.ne.nmo) call errquit(pname// + & ': nocc+nvir.ne.nmo. Non-aufbau config?',nocc+nvir, & UNKNOWN_ERR) - end if ! loc_opt +c calculate SC with the original MOs, so we can generate +c the localization transformation later for this spin + + call ga_dgemm('n', 'n', nbf, nmo, nbf, + $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc0) + + if (loc_opt.eq.0) then + ltyp = 'occ' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), + & dbl_mb(k_pop), int_mb(k_list)) + + else if (loc_opt.eq.1) then + ltyp = 'vir' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), + & dbl_mb(k_pop), int_mb(k_list)) + + else if(loc_opt.eq.2) then + ltyp = 'occ' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), + & dbl_mb(k_pop), int_mb(k_list)) + + ltyp = 'vir' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), + & dbl_mb(k_pop), int_mb(k_list)) + + else + call errquit(pname//': loc_opt out of range',loc_opt, + & UNKNOWN_ERR) + + end if ! loc_opt + + if (debug) write (luout,*) + & pname//': back from ibo_localization' + +c write transformation for this spin to scratch file +c (occ-occ transformation only) + + if (loc_opt.eq.0 .or. loc_opt.eq.2) then + + if (.not. ga_create(MT_DBL, nocc, nocc, 'loc:trans', + & nocc, 0, g_t)) call errquit(pname//' ibo: g_t',1, GA_ERR) + + call ga_dgemm('t', 'n', nocc, nocc, nbf, + & 1.0d0, g_sc0, g_movecs(ispin), 0.0d0, g_t) + + if (nspin.eq.1) then + filename='lmotrans' + else if (nspin.eq.2) then + filename='lmotrans'//lspin(ispin) + else + call errquit ( + & pname//' ibo: nspin value not valid',1, + & UNKNOWN_ERR) + end if + + call util_file_name(filename,.false.,.false.,lmotrans) + if(.not.file_write_ga(lmotrans,g_t)) call errquit + & (pname//' ibo: could not write lmotrans',1, DISK_ERR) + + if (master) write (luout,'(1x,a/1x,a)') + & 'IBO transformation (occ.) written to file ', + & trim(lmotrans) + + if (.not. ga_destroy(g_t)) call errquit( + & pname//' ibo: error destroying g_t',1, GA_ERR) + + end if ! save lmotrans for occ MOs + + end do ! ispin + + if (.not. ga_destroy(g_smat)) call errquit( + & pname//' ibo: error destroying g_smat',1, GA_ERR) + if (.not. ga_destroy(g_sc0)) call errquit( + & pname//' ibo: error destroying g_sc0',1, GA_ERR) end if ! loctype @@ -602,11 +750,16 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c -------- - if (.not.ga_destroy(g_movecs(1))) call - & errquit('loc_driver: ga_destroy failed g_movecs',0,GA_ERR) + if (.not.ga_destroy(g_movecs(1))) call + & errquit(pname//': ga_destroy failed g_movecs',0,GA_ERR) + + if (nspin.eq.2) then + if (.not.ga_destroy(g_movecs(2))) call + & errquit(pname//': ga_destroy failed g_movecs-2',0,GA_ERR) + end if if (.not.ma_chop_stack(l_occ)) call - & errquit('loc_driver: ma_chop_stack failed k_occ',l_occ,MA_ERR) + & errquit(pname//': ma_chop_stack failed k_occ',l_occ,MA_ERR) call schwarz_tidy() call int_terminate() @@ -618,7 +771,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c --------------------------------------- if (oprint) then - write (LuOut,*) 'Exiting Localization driver routine' + write (LuOut,'(/1x,a)') 'Exiting Localization driver routine' endif c ================================================================== diff --git a/src/property/pm_localization.F b/src/property/pm_localization.F new file mode 100644 index 0000000000..2cc5bd211d --- /dev/null +++ b/src/property/pm_localization.F @@ -0,0 +1,244 @@ + + subroutine pm_localization(rtdb, geom, ltyp, basis, g_c, g_sc, + & g_sc0, nocc, nvir, nmo, nbf, natoms, eval, occ, c, sc, iloc, + & pop, list) + +c ================================================================= +c set up Pipek-Mezey localization + +c g_c, g_sc, g_sc0 and arrays occ and eval are for the MOs of a +c given spin (alpha or beta) + +c The localization routine called from here is in +c src/ddscf/localize.F +c The PM localization code was already available there, but is +c now interfaced more cleanly with the property code, and we added +c the LMO sorting, support for spin-unrestricted SCF + +c ================================================================= + + implicit none + +#include "errquit.fh" +#include "mafdecls.fh" +#include "global.fh" +#include "msgids.fh" +#include "geom.fh" +#include "rtdb.fh" +#include "bas.fh" +#include "util.fh" +#include "stdio.fh" +#include "apiP.fh" +#include "prop.fh" +#include "bgj.fh" + + +c subroutine arguments: + + integer rtdb, geom, basis + character*(3) ltyp + integer g_c, g_sc, g_sc0 + integer nocc, nvir, nmo, nbf, natoms + double precision eval(nbf), occ(nbf), c(nbf,2), sc(nbf,2) + double precision pop(natoms) + integer list(natoms) + integer iloc(nmo) + +c local GA handles: + + integer g_t + +c local variables: + + logical master, debug + integer dbg, info + + integer ncore, nloc + + integer s, ss, nlist, a, i, t, tt, u, bflo, bfhi + + double precision tmp, qas + + double precision small + parameter (small=1d-8) + + double precision minval, swap + + character*(15) pname + +c ================================================================= + + pname = 'pm_localization' + + dbg = 0 + master = ga_nodeid().eq.0 + debug = (dbg>0) .and. master ! .true. during development + + if (ltyp.ne.'occ' .and. ltyp.ne.'vir') call errquit + & (pname//': loc. type unknown', 0, BASIS_ERR) + + if(debug) then + if (ltyp.eq.'occ') write (luout,*) + & 'entering occupied PM localization' + if (ltyp.eq.'vir') write (luout,*) + & 'entering virtual PM localization' + end if + + if (.not. geom_num_core(rtdb, geom, 'ddscf', ncore)) ncore = 0 + + if (debug) write (luout,*) 'ncore = ',ncore + + if (ltyp.eq.'occ') then + +c localize the occupied MOs + do i = 1, nocc + iloc(i) = i + end do + nloc = nocc + + call localizePM(basis, c, sc, + & nloc, iloc, nbf, nmo, g_c, g_sc) + + + else if (ltyp.eq.'vir') then + + do i = nocc+1, nmo + iloc(i-nocc) = i + end do + nloc = nmo - nocc + + if(nloc.ne.nvir) call errquit( + & pname//': error nloc.ne.nvir', + & nloc-nvir, UNKNOWN_ERR) + + call localizePM(basis, c, sc, + & nloc, iloc, nbf, nmo, g_c, g_sc) + + + end if ! ltyp? + +c calculate the localization transform + + if (.not. ga_create(MT_DBL, nmo, nmo, 'loc:trans', + & nloc, 0, g_t)) call errquit(pname//': g_t',1, GA_ERR) + + call ga_dgemm('t', 'n', nmo, nmo, nbf, + & 1.0d0, g_sc0, g_c, 0.0d0, g_t) + +c transform MO energies, then sort the localized MOs. We assume that +c the Fock matrix was diagonal in the basis of input MOs. + + if (ga_nodeid().eq.0) then + + do tt = 1,nloc + t = iloc(tt) + call ga_get(g_t, 1, nloc, t, t, c(1,1), 1) + tmp = 0.0d0 + do ss = 1,nloc + s = iloc(ss) + tmp = tmp + eval(s) * c(s,1)**2 + end do ! s + c(t,2) = tmp ! transformed MO energies + end do ! t + do ss = 1,nloc + s = iloc(ss) + eval(s) = c(s,2) + end do + + do ss = 1, nloc -1 + s = iloc(ss) + minval = eval(s) +c find lowest eval(u) below eval(s) + u = 0 + do tt = ss+1, nloc + t = iloc(tt) + if (eval(t).lt.minval) then + u = t + minval = eval(t) + end if + end do +c if u > 0 we swap s and t + if (u.ne.0) then +c swap orbital energies + swap = eval(s) + eval(s) = eval(u) + eval(u) = swap +c swap LMOs + call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) + call ga_get(g_c, 1, nbf, u, u, c(1,2), 1) + call ga_put(g_c, 1, nbf, s, s, c(1,2), 1) + call ga_put(g_c, 1, nbf, u, u, c(1,1), 1) +c swap corresponding SC columns + call ga_get(g_sc, 1, nbf, s, s, c(1,1), 1) + call ga_get(g_sc, 1, nbf, u, u, c(1,2), 1) + call ga_put(g_sc, 1, nbf, s, s, c(1,2), 1) + call ga_put(g_sc, 1, nbf, u, u, c(1,1), 1) +c swap columns of LMO transformation + call ga_get(g_t, 1, nloc, s, s, c(1,1), 1) + call ga_get(g_t, 1, nloc, u, u, c(1,2), 1) + call ga_put(g_t, 1, nloc, s, s, c(1,2), 1) + call ga_put(g_t, 1, nloc, u, u, c(1,1), 1) + end if + end do ! ss + + end if ! ga_nodeid.eq.0 + + call ga_sync + + if (.not. ga_destroy(g_t)) call errquit( + & pname//': error destroying g_t',1, GA_ERR) + +c Analyze localization of each mo: +c per lmo, a list of atomic populations is printed +c in decreasing magnitude, with the populations in parentheses. + + if (ga_nodeid() .eq. 0) then + write(luout,*) + do ss = 1, nloc + s = iloc(ss) + call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) + call ga_get(g_sc, 1, nbf, s, s,sc(1,1), 1) + nlist = 0 + do a = 1, natoms + if (.not. bas_ce2bfr(basis, a, bflo, bfhi)) + & call errquit(pname//': basis ', 0, + & BASIS_ERR) + qas = 0.0d0 + do u = bflo, bfhi + qas = qas + c(u,1)*sc(u,1) + end do + if (abs(qas) .gt. 0.01d0) then + nlist = nlist + 1 + list(nlist) = a + pop(nlist) = qas + end if + end do + do u = 1, nlist + do t = 1, u-1 + if (abs(pop(t)).lt.abs(pop(u))) then + tmp = pop(u) + pop(u) = pop(t) + pop(t) = tmp + tt = list(u) + list(u) = list(t) + list(t) = tt + end if + end do + end do + + write(luout,9002) s, eval(s), + & occ(s),(list(a), pop(a), a=1,nlist) + 9002 format(i5, 1x, f14.6,1x, f5.3, 1x,100(2x,i4,'(',f5.2,')')) + end do + write(luout,*) + call util_flush(6) + end if +c + call ga_sync + + return + + end + + + diff --git a/src/property/prop_input.F b/src/property/prop_input.F index e557def80c..ec1f470401 100644 --- a/src/property/prop_input.F +++ b/src/property/prop_input.F @@ -332,7 +332,7 @@ subroutine prop_input(rtdb) if (inp_i(itmp)) then ! localization option loc_opt = itmp end if - else ! default is PM + else ! default is PM loc. for the occupied set loc_pm = 0 loc_opt = 0 end if diff --git a/src/property/prp.F b/src/property/prp.F index f6ed416c47..4d5f8c8bf3 100644 --- a/src/property/prp.F +++ b/src/property/prp.F @@ -121,7 +121,8 @@ subroutine hnd_propty(rtdb,basis,geom) c c ----- dipole moment ----- c - if(nodip.eq.0.or.nopmloc.eq.0.or.noboysloc.eq.0.or.nodpl.eq.0) + if(nodip.eq.0.or.nopmloc.eq.0.or.noboysloc.eq.0.or.noiboloc.eq.0 + & .or.nodpl.eq.0) & call hnd_mtpole(rtdb,basis,geom,1) c c ----- quadrupole moment -----