diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index e9b0fcc01d..953e211f97 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -41,15 +41,22 @@ jobs: mpi_impl: mpich nwchem_modules: "qmandpw qmd" include: - - os: ubuntu-18.04 + - os: ubuntu-latest experimental: true mpi_impl: mpich + armci_network: MPI-TS + nwchem_modules: "all" + fc: gfortran + blas: "internal" + - os: ubuntu-18.04 + experimental: false + mpi_impl: mpich armci_network: MPI-PR nwchem_modules: "tinyqmpw python" fc: gfortran-11 cc: gcc-11 - os: ubuntu-20.04 - experimental: true + experimental: false mpi_impl: mpich armci_network: MPI-TS nwchem_modules: "tce" @@ -237,13 +244,6 @@ jobs: nwchem_modules: "qmandpw qmd" fc: ifort use_openmp: 2 - - os: ubuntu-latest - experimental: true - mpi_impl: mpich - armci_network: MPI-TS - nwchem_modules: "tinyqmpw" - fc: gfortran - blas: "internal" fail-fast: false env: MPI_IMPL: ${{ matrix.mpi_impl }} diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 1371aebbc8..d37784ed49 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -96,6 +96,7 @@ variables: - export NWCHEM_TOP=$CI_PROJECT_DIR - source /opt/intel/oneapi/setvars.sh - export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/../binaries/nwchem_ifx + - export PYTHONVERSON=3.8 - export FC=ifx .flang_template: &flang_sourcing diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 3dcf75b61e..d848dfbd21 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -81,13 +81,9 @@ np_small=$(get_limit $np 32) ./runtests.mpi.unix procs $np_small pspw ./runtests.mpi.unix procs $np pspw_SiC ./runtests.mpi.unix procs $np pspw_blyp_h2o -./runtests.mpi.unix procs $np pspw_vs98_h2o ./runtests.mpi.unix procs $np pspw_revpbe_h2o ./runtests.mpi.unix procs $np pspw_pbesol_h2o -./runtests.mpi.unix procs $np pspw_pbe0_h2o -./runtests.mpi.unix procs $np pspw_hse_h2o ./runtests.mpi.unix procs $np pspw_tpss03_h2o -./runtests.mpi.unix procs $np pspw_scan_h2o ./runtests.mpi.unix procs $np pspw_acm_h2o ./runtests.mpi.unix procs $np pspw_becke97_h2o ./runtests.mpi.unix procs $np pspw_becke98_h2o @@ -98,8 +94,12 @@ np_small=$(get_limit $np 32) ./runtests.mpi.unix procs $np pspw_mpw1k_h2o ./runtests.mpi.unix procs $np pspw_sogga_h2o ./runtests.mpi.unix procs $np pspw_sogga11-x_h2o -./runtests.mpi.unix procs $np pspw_b3lyp_h2o ./runtests.mpi.unix procs $np pspw_beef_h2o +./runtests.mpi.unix procs $np pspw_b3lyp_h2o +./runtests.mpi.unix procs $np pspw_vs98_h2o +./runtests.mpi.unix procs $np pspw_pbe0_h2o +./runtests.mpi.unix procs $np pspw_hse_h2o +./runtests.mpi.unix procs $np pspw_scan_h2o np_small=$(get_limit $np 64) ./runtests.mpi.unix procs $np_small pspw_md ./runtests.mpi.unix procs $np_small paw diff --git a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw index 7481ecc883..ba9853810c 100644 --- a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw +++ b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw @@ -1,8 +1,9 @@ echo +set int:cando_txs f start au2-sarc-zora-mp -geometry noautoz units angstrom +geometry Au 0.00000000 0.00000000 -1.25 Au 0.00000000 0.00000000 1.25 end @@ -104,15 +105,11 @@ Au F 0.3738410000 1.0000000 end -set dft:no_prune T -set dft:job_grid_acc 1d-20 -set dft:tol_rho 1d-30 dft - grid lebedev Au 350 10 +grid fine xc b3lyp - maxiter 100 - tolerances tight + convergence energy 1d-8 end driver diff --git a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out index d9312f1bd5..700f917951 100644 --- a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out +++ b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out @@ -1,13 +1,14 @@ - argument 1 = /data/edo/nwchem/nwchem-x2c-pr/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw + NWChem w/ OpenMP: maximum threads = 1 ============================== echo of input deck ============================== echo - +set int:cando_txs f start au2-sarc-zora-mp -geometry noautoz units angstrom +geometry Au 0.00000000 0.00000000 -1.25 Au 0.00000000 0.00000000 1.25 end @@ -109,15 +110,12 @@ Au F 0.3738410000 1.0000000 end -set dft:no_prune T -set dft:job_grid_acc 1d-20 -set dft:tol_rho 1d-30 dft - grid lebedev Au 350 10 +grid fine xc b3lyp maxiter 100 - tolerances tight + convergence energy 1d-8 end driver @@ -170,17 +168,17 @@ task dft Job information --------------- - hostname = durian - program = /data/edo/nwchem/nwchem-x2c-pr/bin/LINUX64/nwchem - date = Thu Jan 27 14:35:32 2022 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Mon Jan 31 12:47:08 2022 - compiled = Thu_Jan_27_14:29:19_2022 - source = /data/edo/nwchem/nwchem-x2c-pr + compiled = Fri_Jan_28_16:58:34_2022 + source = /Users/edo/nwchem/nwchem nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3232-g76accf1d1d + nwchem revision = nwchem_on_git-3195-g27fae8c638 ga revision = 5.8.1 use scalapack = T - input = /data/edo/nwchem/nwchem-x2c-pr/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw + input = /Users/edo/nwchem/nwchem/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw prefix = au2-sarc-zora-mp. data base = ./au2-sarc-zora-mp.db status = startup @@ -192,10 +190,10 @@ task dft Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 52195779 doubles = 398.2 Mbytes + stack = 52195783 doubles = 398.2 Mbytes + global = 29826161 doubles = 227.6 Mbytes (distinct from heap & stack) + total = 134217723 doubles = 1024.0 Mbytes verify = yes hardfail = no @@ -220,6 +218,12 @@ task dft ORDER OF PRIMARY AXIS IS BEING SET TO 4 D4H symmetry detected + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + Geometry "geometry" -> "" ------------------------- @@ -258,6 +262,17 @@ task dft 1 + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 2.50000 + + XYZ format geometry ------------------- 2 @@ -419,11 +434,14 @@ task dft C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) Reading Model Potential File: - /data/edo/nwchem/nwchem-x2c-pr/src/basis/libraries/rel-modelpotentials/modbas.4c + /Users/edo/nwchem/nwchem/src/basis/libraries/rel-modelpotentials/modbas.4c + int_init: cando_txs set to always be F Caching 1-el integrals - IANGQUAD = 0 - IANGQUAD must be in the range: 1- 29 ; resetting. + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. General Information ------------------- @@ -439,7 +457,7 @@ task dft Maximum number of iterations: 100 AO basis - number of functions: 222 number of shells: 78 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -454,14 +472,14 @@ task dft Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - Au 1.35 350 15.0 266 - Grid pruning is: off - Number of quadrature shells: 350 + Au 1.35 141 11.0 974 + Grid pruning is: on + Number of quadrature shells: 141 Spatial weights used: Erf1 Convergence Information @@ -481,21 +499,20 @@ task dft Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-30 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 + + Performing ZORA calculations + ---------------------------- - dft: using ZORA Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -35687.04229344 - Performing ZORA calculations - ---------------------------- - Read atomic ZORA corrections from ./au2-sarc-zora-mp.zora_sf @@ -507,10 +524,8 @@ task dft Grid_pts file = ./au2-sarc-zora-mp.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 18 Max. recs in file = 1396756 + Max. records in memory = 26 Max. recs in file = 506625431 - Grid integrated density: 158.000023630295 - Requested integration accuracy: 0.10E-19 Wrote atomic ZORA corrections to ./au2-sarc-zora-mp.zora_sf @@ -526,8 +541,8 @@ task dft Total energy = -35687.058140 1-e energy = -51935.569939 2-e energy = 14927.473715 - HOMO = -0.396394 - LUMO = -0.125302 + HOMO = -0.396398 + LUMO = -0.125364 Symmetry analysis of molecular orbitals - initial @@ -538,7 +553,7 @@ task dft Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated Numbering of irreducible representations: @@ -557,31 +572,19 @@ task dft 36 eu 37 a2u 38 a1g 39 eg 40 eg 41 eu 42 eu 43 b2u 44 b1u 45 b1g 46 b2g 47 a1g 48 a2u 49 eu 50 eu - 51 eg 52 eg 53 b1u 54 b2u 55 b2g - 56 b1g 57 eg 58 eg 59 eu 60 eu + 51 eg 52 eg 53 b2u 54 b1u 55 b1g + 56 b2g 57 eg 58 eg 59 eu 60 eu 61 a1g 62 a2u 63 a1g 64 eu 65 eu 66 eg 67 eg 68 a2u 69 a1g 70 eu - 71 eu 72 b2g 73 b1g 74 b1u 75 b2u + 71 eu 72 b1g 73 b2g 74 b2u 75 b1u 76 eg 77 eg 78 a2u 79 a1g 80 a2u 81 eu 82 eu 83 a1g 84 eg 85 eg 86 a2u 87 b1g 88 b2g 89 a1g - Time after variat. SCF: 9.1 - Time prior to 1st pass: 9.1 - - Integral file = ./au2-sarc-zora-mp.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 386 Max. records in file = 261912 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.829D+06 #integrals = 1.840D+07 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 1 moved= 120 time= 0.1 - - Grid integrated density: 158.000026889836 - Requested integration accuracy: 0.10E-19 + Time after variat. SCF: 12.3 + Time prior to 1st pass: 12.3 + Grid integrated density: 158.000060711163 + Requested integration accuracy: 0.10E-06 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -591,94 +594,107 @@ File balance: exchanges= 1 moved= 120 time= 0.1 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.69 690684 - Stack Space remaining (MW): 26.11 26114556 + Heap Space remaining (MW): 18.32 18320475 + Stack Space remaining (MW): 52.10 52095940 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -38153.0923423117 -3.95D+04 5.34D-02 9.95D+07 21.2 - Grid integrated density: 158.000031175659 - Requested integration accuracy: 0.10E-19 - - !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -39314.1393276877 -1.16D+03 1.55D-02 4.14D+03 21.9 - Grid integrated density: 158.000048193117 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 3 -39315.3258985347 -1.19D+00 1.96D-02 2.29D+02 22.7 - Grid integrated density: 158.000017293578 - Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 1 -38153.0920857807 -3.95D+04 5.34D-02 9.95D+07 32.2 + Grid integrated density: 158.000058469374 + Requested integration accuracy: 0.10E-06 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 4 -39315.5456128998 -2.20D-01 1.40D-02 8.09D+01 23.9 - Grid integrated density: 158.000039373616 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 5 -39317.3701184447 -1.82D+00 4.69D-03 3.33D+00 24.4 - Grid integrated density: 158.000033497275 - Requested integration accuracy: 0.10E-19 - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 6 -39317.5122098044 -1.42D-01 1.69D-03 3.44D-01 25.4 - Grid integrated density: 158.000034602092 - Requested integration accuracy: 0.10E-19 - - !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 7 -39317.5357344662 -2.35D-02 3.78D-04 2.98D-02 26.2 - Grid integrated density: 158.000035172629 - Requested integration accuracy: 0.10E-19 - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 8 -39317.5378557042 -2.12D-03 8.52D-05 5.67D-04 27.0 - Grid integrated density: 158.000035042612 - Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 2 -39314.1348185884 -1.16D+03 1.55D-02 4.14D+03 55.0 + Grid integrated density: 158.000022632520 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -39315.3210266825 -1.19D+00 1.96D-02 2.29D+02 76.5 + Grid integrated density: 158.000078557494 + Requested integration accuracy: 0.10E-06 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 9 -39317.5379103904 -5.47D-05 2.29D-05 6.58D-06 27.9 - Grid integrated density: 158.000035050047 - Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 4 -39315.5407097021 -2.20D-01 1.40D-02 8.09D+01 95.8 + Grid integrated density: 158.000038141706 + Requested integration accuracy: 0.10E-06 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 10 -39317.5379115242 -1.13D-06 5.29D-06 8.50D-07 29.0 - Grid integrated density: 158.000035053627 - Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 5 -39317.3657107000 -1.83D+00 4.67D-03 3.33D+00 114.6 + Grid integrated density: 158.000050613272 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -39317.5077479776 -1.42D-01 1.68D-03 3.44D-01 131.7 + Grid integrated density: 158.000047515749 + Requested integration accuracy: 0.10E-06 + Resetting Diis + d= 0,ls=0.0,diis 7 -39317.5312709356 -2.35D-02 3.71D-04 2.98D-02 149.3 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging + d= 0,ls=0.0,diis 8 -39317.5333389278 -2.07D-03 1.49D-04 5.65D-04 167.0 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 9 -39317.5332943603 4.46D-05 6.67D-05 1.91D-03 184.3 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - d= 0,ls=0.0,diis 11 -39317.5379116131 -8.89D-08 2.99D-07 1.77D-09 29.8 + d= 0,ls=0.0,diis 10 -39317.5333922155 -9.79D-05 1.33D-05 3.13D-05 201.7 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 11 -39317.5333944126 -2.20D-06 6.66D-06 2.02D-06 218.9 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 12 -39317.5333945788 -1.66D-07 4.06D-06 5.41D-07 236.3 + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 13 -39317.5333946451 -6.64D-08 1.00D-06 1.52D-08 253.4 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 14 -39317.5333946467 -1.62D-09 2.04D-08 8.59D-12 270.6 (nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) - Total DFT energy = -39317.537911613108 - One electron energy = -56029.729845257883 - Coulomb energy = 16126.883272742096 - Exchange-Corr. energy = -735.729423500168 + Total DFT energy = -39317.533394646736 + One electron energy = -56029.728721561019 + Coulomb energy = 16126.886647145555 + Exchange-Corr. energy = -735.729404634122 Nuclear repulsion energy = 1321.038084402847 - Scaling correction = 1342.842149139954 + Scaling correction = 1342.840304769116 - Numeric. integr. density = 158.000035053627 + Numeric. integr. density = 157.999999999015 - Total iterative time = 21.0s + Total iterative time = 258.5s @@ -703,113 +719,113 @@ File balance: exchanges= 1 moved= 120 time= 0.1 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.961357D+03 Symmetry=a2u - MO Center= 9.9D-29, -1.9D-28, -1.9D-13, r^2= 1.6D+00 + MO Center= 5.6D-29, -1.8D-28, 2.8D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.231414 1 Au s 115 -0.231414 2 Au s - 5 0.224510 1 Au s 116 -0.224510 2 Au s - 3 0.144387 1 Au s 114 -0.144387 2 Au s - 6 0.083127 1 Au s 117 -0.083127 2 Au s + 4 0.231415 1 Au s 115 -0.231415 2 Au s + 5 0.224509 1 Au s 116 -0.224509 2 Au s + 3 0.144386 1 Au s 114 -0.144386 2 Au s + 6 0.083128 1 Au s 117 -0.083128 2 Au s 2 0.080286 1 Au s 113 -0.080286 2 Au s Vector 2 Occ=2.000000D+00 E=-2.961357D+03 Symmetry=a1g - MO Center= 1.2D-20, 1.6D-20, 1.9D-13, r^2= 1.6D+00 + MO Center= 3.5D-39, 5.4D-39, -2.8D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.231414 1 Au s 115 0.231414 2 Au s - 5 0.224510 1 Au s 116 0.224510 2 Au s - 3 0.144387 1 Au s 114 0.144387 2 Au s - 6 0.083127 1 Au s 117 0.083127 2 Au s + 4 0.231415 1 Au s 115 0.231415 2 Au s + 5 0.224509 1 Au s 116 0.224509 2 Au s + 3 0.144386 1 Au s 114 0.144386 2 Au s + 6 0.083128 1 Au s 117 0.083128 2 Au s 2 0.080286 1 Au s 113 0.080286 2 Au s - Vector 3 Occ=2.000000D+00 E=-5.238349D+02 Symmetry=a2u - MO Center= 1.7D-36, -1.8D-36, -3.5D-16, r^2= 1.6D+00 + Vector 3 Occ=2.000000D+00 E=-5.238348D+02 Symmetry=a2u + MO Center= 1.2D-40, -2.5D-41, -5.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.385952 1 Au s 118 -0.385952 2 Au s + 7 0.385953 1 Au s 118 -0.385953 2 Au s 8 0.380155 1 Au s 119 -0.380155 2 Au s - 5 -0.139010 1 Au s 116 0.139010 2 Au s + 5 -0.139009 1 Au s 116 0.139009 2 Au s 4 -0.110578 1 Au s 115 0.110578 2 Au s - 3 -0.057262 1 Au s 114 0.057262 2 Au s + 3 -0.057261 1 Au s 114 0.057261 2 Au s - Vector 4 Occ=2.000000D+00 E=-5.238349D+02 Symmetry=a1g - MO Center= 9.8D-37, 1.8D-36, -6.3D-16, r^2= 1.6D+00 + Vector 4 Occ=2.000000D+00 E=-5.238348D+02 Symmetry=a1g + MO Center= 1.1D-41, 2.8D-42, -1.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.385957 1 Au s 118 0.385957 2 Au s 8 0.380145 1 Au s 119 0.380145 2 Au s 5 -0.139009 1 Au s 116 -0.139009 2 Au s - 4 -0.110578 1 Au s 115 -0.110578 2 Au s - 3 -0.057262 1 Au s 114 -0.057262 2 Au s + 4 -0.110579 1 Au s 115 -0.110579 2 Au s + 3 -0.057261 1 Au s 114 -0.057261 2 Au s - Vector 5 Occ=2.000000D+00 E=-4.531374D+02 Symmetry=eg - MO Center= -9.8D-29, 1.1D-28, -3.9D-17, r^2= 1.6D+00 + Vector 5 Occ=2.000000D+00 E=-4.532150D+02 Symmetry=eg + MO Center= 2.4D-28, 7.6D-28, -2.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.253818 1 Au py 133 -0.253818 2 Au py - 21 -0.229744 1 Au px 132 0.229744 2 Au px - 19 0.197017 1 Au py 130 -0.197017 2 Au py - 18 -0.178330 1 Au px 129 0.178330 2 Au px - 25 0.148874 1 Au py 136 -0.148874 2 Au py + 22 0.326140 1 Au py 133 -0.326140 2 Au py + 19 0.253154 1 Au py 130 -0.253154 2 Au py + 25 0.191294 1 Au py 136 -0.191294 2 Au py + 21 0.104108 1 Au px 132 -0.104108 2 Au px + 18 0.080810 1 Au px 129 -0.080810 2 Au px - Vector 6 Occ=2.000000D+00 E=-4.532263D+02 Symmetry=eg - MO Center= 6.8D-28, 6.1D-28, 7.6D-18, r^2= 1.6D+00 + Vector 6 Occ=2.000000D+00 E=-4.531487D+02 Symmetry=eg + MO Center= 3.6D-28, -1.1D-28, -3.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.253818 1 Au px 132 -0.253818 2 Au px - 22 0.229744 1 Au py 133 -0.229744 2 Au py - 18 0.197017 1 Au px 129 -0.197017 2 Au px - 19 0.178330 1 Au py 130 -0.178330 2 Au py - 24 0.148874 1 Au px 135 -0.148874 2 Au px + 21 0.326140 1 Au px 132 -0.326140 2 Au px + 18 0.253154 1 Au px 129 -0.253154 2 Au px + 24 0.191294 1 Au px 135 -0.191294 2 Au px + 22 -0.104108 1 Au py 133 0.104108 2 Au py + 19 -0.080810 1 Au py 130 0.080810 2 Au py - Vector 7 Occ=2.000000D+00 E=-4.531722D+02 Symmetry=eu - MO Center= 2.5D-21, -1.6D-20, -3.7D-16, r^2= 1.6D+00 + Vector 7 Occ=2.000000D+00 E=-4.531961D+02 Symmetry=eu + MO Center= 6.6D-33, 1.9D-33, -3.3D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.337963 1 Au py 133 0.337963 2 Au py - 19 0.262331 1 Au py 130 0.262331 2 Au py - 25 0.198227 1 Au py 136 0.198227 2 Au py - 21 -0.054655 1 Au px 132 -0.054655 2 Au px - 18 -0.042424 1 Au px 129 -0.042424 2 Au px + 21 0.329293 1 Au px 132 0.329293 2 Au px + 18 0.255601 1 Au px 129 0.255601 2 Au px + 24 0.193142 1 Au px 135 0.193142 2 Au px + 22 0.093661 1 Au py 133 0.093661 2 Au py + 19 0.072701 1 Au py 130 0.072701 2 Au py - Vector 8 Occ=2.000000D+00 E=-4.531915D+02 Symmetry=eu - MO Center= -1.4D-20, -2.2D-21, -2.4D-16, r^2= 1.6D+00 + Vector 8 Occ=2.000000D+00 E=-4.531676D+02 Symmetry=eu + MO Center= 9.7D-34, -3.3D-33, -7.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.337963 1 Au px 132 0.337963 2 Au px - 18 0.262331 1 Au px 129 0.262331 2 Au px - 24 0.198227 1 Au px 135 0.198227 2 Au px - 22 0.054655 1 Au py 133 0.054655 2 Au py - 19 0.042424 1 Au py 130 0.042424 2 Au py + 22 0.329293 1 Au py 133 0.329293 2 Au py + 19 0.255601 1 Au py 130 0.255601 2 Au py + 25 0.193142 1 Au py 136 0.193142 2 Au py + 21 -0.093661 1 Au px 132 -0.093661 2 Au px + 18 -0.072701 1 Au px 129 -0.072701 2 Au px - Vector 9 Occ=2.000000D+00 E=-4.531818D+02 Symmetry=a2u - MO Center= 7.1D-35, 6.9D-35, -2.9D-16, r^2= 1.6D+00 + Vector 9 Occ=2.000000D+00 E=-4.531817D+02 Symmetry=a2u + MO Center= -2.4D-19, -2.3D-19, -4.9D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.342352 1 Au pz 134 0.342352 2 Au pz + 23 0.342353 1 Au pz 134 0.342353 2 Au pz 20 0.265740 1 Au pz 131 0.265740 2 Au pz - 26 0.200807 1 Au pz 137 0.200807 2 Au pz + 26 0.200805 1 Au pz 137 0.200805 2 Au pz - Vector 10 Occ=2.000000D+00 E=-4.531818D+02 Symmetry=a1g - MO Center= -1.7D-19, -3.4D-19, 2.4D-16, r^2= 1.6D+00 + Vector 10 Occ=2.000000D+00 E=-4.531817D+02 Symmetry=a1g + MO Center= -4.7D-29, -4.7D-29, 4.9D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.342353 1 Au pz 134 -0.342353 2 Au pz 20 0.265740 1 Au pz 131 -0.265740 2 Au pz - 26 0.200804 1 Au pz 137 -0.200804 2 Au pz + 26 0.200803 1 Au pz 137 -0.200803 2 Au pz - Vector 11 Occ=2.000000D+00 E=-1.243032D+02 Symmetry=a2u - MO Center= -1.0D-16, -6.0D-17, 7.0D-10, r^2= 1.6D+00 + Vector 11 Occ=2.000000D+00 E=-1.243031D+02 Symmetry=a2u + MO Center= -6.3D-36, 2.4D-35, 1.3D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.558994 1 Au s 121 -0.558994 2 Au s + 10 0.558995 1 Au s 121 -0.558995 2 Au s 9 0.460589 1 Au s 120 -0.460589 2 Au s 8 -0.451725 1 Au s 119 0.451725 2 Au s 7 -0.315536 1 Au s 118 0.315536 2 Au s 5 0.072140 1 Au s 116 -0.072140 2 Au s - Vector 12 Occ=2.000000D+00 E=-1.243032D+02 Symmetry=a1g - MO Center= 9.6D-18, -6.9D-18, -7.0D-10, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-1.243031D+02 Symmetry=a1g + MO Center= -1.4D-32, 4.2D-32, -8.1D-18, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.558785 1 Au s 121 0.558785 2 Au s @@ -818,236 +834,234 @@ File balance: exchanges= 1 moved= 120 time= 0.1 7 -0.315515 1 Au s 118 -0.315515 2 Au s 5 0.072144 1 Au s 116 0.072144 2 Au s - Vector 13 Occ=2.000000D+00 E=-1.035822D+02 Symmetry=eg - MO Center= -6.6D-16, 4.8D-16, 2.2D-08, r^2= 1.6D+00 + Vector 13 Occ=2.000000D+00 E=-1.035770D+02 Symmetry=eg + MO Center= -6.4D-22, -5.9D-22, -3.3D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.437326 1 Au px 138 -0.437326 2 Au px - 28 0.303015 1 Au py 139 -0.303015 2 Au py - 30 0.177051 1 Au px 141 -0.177051 2 Au px - 21 -0.174837 1 Au px 132 0.174837 2 Au px - 31 0.122676 1 Au py 142 -0.122676 2 Au py + 27 0.392301 1 Au px 138 -0.392301 2 Au px + 28 0.359405 1 Au py 139 -0.359405 2 Au py + 30 0.158823 1 Au px 141 -0.158823 2 Au px + 21 -0.156836 1 Au px 132 0.156836 2 Au px + 31 0.145505 1 Au py 142 -0.145505 2 Au py - Vector 14 Occ=2.000000D+00 E=-1.038115D+02 Symmetry=eg - MO Center= -4.1D-18, -2.8D-18, -1.2D-10, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-1.038167D+02 Symmetry=eg + MO Center= 2.2D-21, -2.4D-21, 4.4D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.437326 1 Au py 139 -0.437326 2 Au py - 27 -0.303015 1 Au px 138 0.303015 2 Au px - 31 0.177051 1 Au py 142 -0.177051 2 Au py - 22 -0.174837 1 Au py 133 0.174837 2 Au py - 30 -0.122676 1 Au px 141 0.122676 2 Au px + 28 -0.392301 1 Au py 139 0.392301 2 Au py + 27 0.359405 1 Au px 138 -0.359405 2 Au px + 31 -0.158823 1 Au py 142 0.158823 2 Au py + 22 0.156836 1 Au py 133 -0.156836 2 Au py + 30 0.145505 1 Au px 141 -0.145505 2 Au px - Vector 15 Occ=2.000000D+00 E=-1.037453D+02 Symmetry=eu - MO Center= 2.3D-19, 3.1D-17, -5.6D-09, r^2= 1.6D+00 + Vector 15 Occ=2.000000D+00 E=-1.037397D+02 Symmetry=eu + MO Center= 1.6D-34, 1.5D-33, 1.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.515901 1 Au py 139 0.515901 2 Au py - 31 0.208846 1 Au py 142 0.208846 2 Au py - 22 -0.206247 1 Au py 133 -0.206247 2 Au py - 19 -0.139180 1 Au py 130 -0.139180 2 Au py - 27 -0.130097 1 Au px 138 -0.130097 2 Au px + 27 0.529707 1 Au px 138 0.529707 2 Au px + 30 0.214435 1 Au px 141 0.214435 2 Au px + 21 -0.211767 1 Au px 132 -0.211767 2 Au px + 18 -0.142905 1 Au px 129 -0.142905 2 Au px + 28 -0.049888 1 Au py 139 -0.049888 2 Au py - Vector 16 Occ=2.000000D+00 E=-1.036482D+02 Symmetry=eu - MO Center= -7.4D-18, -1.9D-18, -1.6D-08, r^2= 1.6D+00 + Vector 16 Occ=2.000000D+00 E=-1.036537D+02 Symmetry=eu + MO Center= 6.3D-19, 9.4D-20, 3.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.515901 1 Au px 138 0.515901 2 Au px - 30 0.208846 1 Au px 141 0.208846 2 Au px - 21 -0.206247 1 Au px 132 -0.206247 2 Au px - 18 -0.139180 1 Au px 129 -0.139180 2 Au px - 28 0.130097 1 Au py 139 0.130097 2 Au py + 28 0.529707 1 Au py 139 0.529707 2 Au py + 31 0.214435 1 Au py 142 0.214435 2 Au py + 22 -0.211767 1 Au py 133 -0.211767 2 Au py + 19 -0.142905 1 Au py 130 -0.142905 2 Au py + 27 0.049888 1 Au px 138 0.049888 2 Au px Vector 17 Occ=2.000000D+00 E=-1.036956D+02 Symmetry=a2u - MO Center= -4.5D-20, -3.1D-20, -3.9D-16, r^2= 1.6D+00 + MO Center= -3.8D-18, -3.7D-18, -8.6D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.532034 1 Au pz 140 0.532034 2 Au pz - 32 0.215419 1 Au pz 143 0.215419 2 Au pz - 23 -0.212706 1 Au pz 134 -0.212706 2 Au pz + 29 0.532027 1 Au pz 140 0.532027 2 Au pz + 32 0.215436 1 Au pz 143 0.215436 2 Au pz + 23 -0.212707 1 Au pz 134 -0.212707 2 Au pz 20 -0.143537 1 Au pz 131 -0.143537 2 Au pz - 26 0.032055 1 Au pz 137 0.032055 2 Au pz + 26 0.032057 1 Au pz 137 0.032057 2 Au pz - Vector 18 Occ=2.000000D+00 E=-1.036956D+02 Symmetry=a1g - MO Center= -1.4D-17, 3.0D-17, 9.8D-17, r^2= 1.6D+00 + Vector 18 Occ=2.000000D+00 E=-1.036955D+02 Symmetry=a1g + MO Center= 6.6D-19, -2.6D-18, 8.6D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.532044 1 Au pz 140 -0.532044 2 Au pz - 32 0.215397 1 Au pz 143 -0.215397 2 Au pz - 23 -0.212705 1 Au pz 134 0.212705 2 Au pz + 29 0.532041 1 Au pz 140 -0.532041 2 Au pz + 32 0.215404 1 Au pz 143 -0.215404 2 Au pz + 23 -0.212706 1 Au pz 134 0.212706 2 Au pz 20 -0.143537 1 Au pz 131 0.143537 2 Au pz - 26 0.032051 1 Au pz 137 -0.032051 2 Au pz + 26 0.032052 1 Au pz 137 -0.032052 2 Au pz - Vector 19 Occ=2.000000D+00 E=-8.166995D+01 Symmetry=b1u - MO Center= 6.1D-17, 6.8D-17, -2.9D-16, r^2= 1.6D+00 + Vector 19 Occ=2.000000D+00 E=-8.166994D+01 Symmetry=b1u + MO Center= -2.1D-33, -8.8D-34, 1.6D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.413522 1 Au d -2 162 -0.413522 2 Au d -2 56 0.355883 1 Au d -2 167 -0.355883 2 Au d -2 61 0.048130 1 Au d -2 172 -0.048130 2 Au d -2 - Vector 20 Occ=2.000000D+00 E=-8.166995D+01 Symmetry=b2u - MO Center= 7.0D-16, -4.8D-16, -2.6D-16, r^2= 1.6D+00 + Vector 20 Occ=2.000000D+00 E=-8.166994D+01 Symmetry=b2u + MO Center= 8.1D-33, 9.1D-33, 2.5D-18, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.413522 1 Au d 2 166 -0.413522 2 Au d 2 60 0.355883 1 Au d 2 171 -0.355883 2 Au d 2 65 0.048130 1 Au d 2 176 -0.048130 2 Au d 2 - Vector 21 Occ=2.000000D+00 E=-8.166995D+01 Symmetry=b2g - MO Center= 2.3D-18, -5.7D-19, 3.4D-16, r^2= 1.6D+00 + Vector 21 Occ=2.000000D+00 E=-8.166994D+01 Symmetry=b2g + MO Center= -2.4D-19, -2.2D-20, -1.3D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.413522 1 Au d -2 162 0.413522 2 Au d -2 56 0.355882 1 Au d -2 167 0.355882 2 Au d -2 61 0.048131 1 Au d -2 172 0.048131 2 Au d -2 - Vector 22 Occ=2.000000D+00 E=-8.166995D+01 Symmetry=b1g - MO Center= -5.1D-18, -2.0D-17, 7.2D-17, r^2= 1.6D+00 + Vector 22 Occ=2.000000D+00 E=-8.166994D+01 Symmetry=b1g + MO Center= -2.5D-19, 2.7D-18, 2.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.413522 1 Au d 2 166 0.413522 2 Au d 2 60 0.355882 1 Au d 2 171 0.355882 2 Au d 2 65 0.048131 1 Au d 2 176 0.048131 2 Au d 2 - Vector 23 Occ=2.000000D+00 E=-8.161469D+01 Symmetry=eg - MO Center= -5.5D-18, -3.0D-18, 2.9D-08, r^2= 1.6D+00 + Vector 23 Occ=2.000000D+00 E=-8.178190D+01 Symmetry=eg + MO Center= 2.0D-18, -1.6D-18, 3.0D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.365493 1 Au d 1 165 0.365493 2 Au d 1 - 59 0.314545 1 Au d 1 170 0.314545 2 Au d 1 - 52 -0.193434 1 Au d -1 163 -0.193434 2 Au d -1 - 57 -0.166471 1 Au d -1 168 -0.166471 2 Au d -1 - 64 0.042538 1 Au d 1 175 0.042538 2 Au d 1 + 54 0.319141 1 Au d 1 165 0.319141 2 Au d 1 + 59 0.274655 1 Au d 1 170 0.274655 2 Au d 1 + 52 0.262965 1 Au d -1 163 0.262965 2 Au d -1 + 57 0.226309 1 Au d -1 168 0.226309 2 Au d -1 + 64 0.037144 1 Au d 1 175 0.037144 2 Au d 1 - Vector 24 Occ=2.000000D+00 E=-8.172358D+01 Symmetry=eg - MO Center= -1.2D-20, -3.6D-20, 2.9D-08, r^2= 1.6D+00 + Vector 24 Occ=2.000000D+00 E=-8.155657D+01 Symmetry=eg + MO Center= 2.8D-18, 3.4D-18, 2.3D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.365493 1 Au d -1 163 0.365493 2 Au d -1 - 57 0.314545 1 Au d -1 168 0.314545 2 Au d -1 - 54 0.193434 1 Au d 1 165 0.193434 2 Au d 1 - 59 0.166471 1 Au d 1 170 0.166471 2 Au d 1 - 62 0.042538 1 Au d -1 173 0.042538 2 Au d -1 + 52 0.319141 1 Au d -1 163 0.319141 2 Au d -1 + 57 0.274655 1 Au d -1 168 0.274655 2 Au d -1 + 54 -0.262965 1 Au d 1 165 -0.262965 2 Au d 1 + 59 -0.226309 1 Au d 1 170 -0.226309 2 Au d 1 + 62 0.037144 1 Au d -1 173 0.037144 2 Au d -1 - Vector 25 Occ=2.000000D+00 E=-8.177439D+01 Symmetry=eu - MO Center= 2.6D-17, -2.2D-17, -3.4D-08, r^2= 1.6D+00 + Vector 25 Occ=2.000000D+00 E=-8.172918D+01 Symmetry=eu + MO Center= 4.0D-18, 2.7D-19, -2.8D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.313369 1 Au d 1 165 -0.313369 2 Au d 1 - 52 0.269818 1 Au d -1 59 0.269687 1 Au d 1 - 163 -0.269818 2 Au d -1 170 -0.269687 2 Au d 1 - 57 0.232207 1 Au d -1 168 -0.232207 2 Au d -1 - 64 0.036473 1 Au d 1 175 -0.036473 2 Au d 1 + 54 0.412602 1 Au d 1 165 -0.412602 2 Au d 1 + 59 0.355087 1 Au d 1 170 -0.355087 2 Au d 1 + 64 0.048022 1 Au d 1 175 -0.048022 2 Au d 1 + 52 -0.027596 1 Au d -1 163 0.027596 2 Au d -1 - Vector 26 Occ=2.000000D+00 E=-8.156407D+01 Symmetry=eu - MO Center= -1.2D-17, -1.4D-17, -2.3D-08, r^2= 1.6D+00 + Vector 26 Occ=2.000000D+00 E=-8.160907D+01 Symmetry=eu + MO Center= -2.4D-19, 3.5D-18, -2.6D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.313369 1 Au d -1 163 -0.313369 2 Au d -1 - 54 -0.269818 1 Au d 1 57 0.269687 1 Au d -1 - 165 0.269818 2 Au d 1 168 -0.269687 2 Au d -1 - 59 -0.232207 1 Au d 1 170 0.232207 2 Au d 1 - 62 0.036473 1 Au d -1 173 -0.036473 2 Au d -1 + 52 0.412602 1 Au d -1 163 -0.412602 2 Au d -1 + 57 0.355087 1 Au d -1 168 -0.355087 2 Au d -1 + 62 0.048022 1 Au d -1 173 -0.048022 2 Au d -1 + 54 0.027596 1 Au d 1 165 -0.027596 2 Au d 1 - Vector 27 Occ=2.000000D+00 E=-8.166886D+01 Symmetry=a1g - MO Center= -7.0D-19, 3.5D-18, 1.8D-08, r^2= 1.6D+00 + Vector 27 Occ=2.000000D+00 E=-8.166885D+01 Symmetry=a1g + MO Center= -4.5D-18, -3.5D-18, 1.6D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.413523 1 Au d 0 164 0.413523 2 Au d 0 58 0.355882 1 Au d 0 169 0.355882 2 Au d 0 63 0.048127 1 Au d 0 174 0.048127 2 Au d 0 - Vector 28 Occ=2.000000D+00 E=-8.166886D+01 Symmetry=a2u - MO Center= 6.5D-18, 4.0D-18, -1.8D-08, r^2= 1.6D+00 + Vector 28 Occ=2.000000D+00 E=-8.166885D+01 Symmetry=a2u + MO Center= -1.2D-18, 1.8D-18, -1.6D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.413523 1 Au d 0 164 -0.413523 2 Au d 0 58 0.355882 1 Au d 0 169 -0.355882 2 Au d 0 63 0.048128 1 Au d 0 174 -0.048128 2 Au d 0 - Vector 29 Occ=2.000000D+00 E=-2.728617D+01 Symmetry=a2u - MO Center= -7.2D-19, 8.8D-19, -1.2D-09, r^2= 1.6D+00 + Vector 29 Occ=2.000000D+00 E=-2.728615D+01 Symmetry=a2u + MO Center= 6.8D-20, -1.7D-19, -5.0D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.733952 1 Au s 122 0.733952 2 Au s + 11 -0.733951 1 Au s 122 0.733951 2 Au s 10 0.713399 1 Au s 121 -0.713399 2 Au s - 9 0.477156 1 Au s 120 -0.477156 2 Au s - 12 -0.446875 1 Au s 123 0.446875 2 Au s + 9 0.477155 1 Au s 120 -0.477155 2 Au s + 12 -0.446876 1 Au s 123 0.446876 2 Au s 8 -0.305245 1 Au s 119 0.305245 2 Au s - Vector 30 Occ=2.000000D+00 E=-2.728617D+01 Symmetry=a1g - MO Center= -3.7D-18, 3.7D-18, 1.2D-09, r^2= 1.6D+00 + Vector 30 Occ=2.000000D+00 E=-2.728615D+01 Symmetry=a1g + MO Center= 6.1D-18, -2.3D-18, 5.0D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 -0.734091 1 Au s 122 -0.734091 2 Au s 10 0.713465 1 Au s 121 0.713465 2 Au s - 9 0.477127 1 Au s 120 0.477127 2 Au s + 9 0.477126 1 Au s 120 0.477126 2 Au s 12 -0.446606 1 Au s 123 -0.446606 2 Au s 8 -0.305233 1 Au s 119 -0.305233 2 Au s - Vector 31 Occ=2.000000D+00 E=-2.049366D+01 Symmetry=eg - MO Center= 1.0D-18, -6.7D-19, 1.8D-16, r^2= 1.6D+00 + Vector 31 Occ=2.000000D+00 E=-2.047642D+01 Symmetry=eg + MO Center= 1.8D-18, 5.7D-18, 7.3D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.526085 1 Au px 144 -0.526085 2 Au px - 27 -0.375350 1 Au px 138 0.375350 2 Au px - 34 -0.335816 1 Au py 145 0.335816 2 Au py - 28 0.239597 1 Au py 139 -0.239597 2 Au py - 30 0.099471 1 Au px 141 -0.099471 2 Au px + 33 0.591596 1 Au px 144 -0.591596 2 Au px + 27 -0.422091 1 Au px 138 0.422091 2 Au px + 34 0.198876 1 Au py 145 -0.198876 2 Au py + 28 -0.141894 1 Au py 139 0.141894 2 Au py + 30 0.111857 1 Au px 141 -0.111857 2 Au px - Vector 32 Occ=2.000000D+00 E=-2.047046D+01 Symmetry=eg - MO Center= -1.5D-18, -4.3D-18, -1.3D-10, r^2= 1.6D+00 + Vector 32 Occ=2.000000D+00 E=-2.048766D+01 Symmetry=eg + MO Center= 5.4D-18, -1.9D-17, 2.9D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.526085 1 Au py 145 -0.526085 2 Au py - 28 -0.375350 1 Au py 139 0.375350 2 Au py - 33 0.335816 1 Au px 144 -0.335816 2 Au px - 27 -0.239597 1 Au px 138 0.239597 2 Au px - 31 0.099471 1 Au py 142 -0.099471 2 Au py + 34 0.591596 1 Au py 145 -0.591596 2 Au py + 28 -0.422091 1 Au py 139 0.422091 2 Au py + 33 -0.198876 1 Au px 144 0.198876 2 Au px + 27 0.141894 1 Au px 138 -0.141894 2 Au px + 31 0.111857 1 Au py 142 -0.111857 2 Au py - Vector 33 Occ=2.000000D+00 E=-2.048333D+01 Symmetry=eu - MO Center= 3.3D-16, -2.5D-19, 5.2D-11, r^2= 1.6D+00 + Vector 33 Occ=2.000000D+00 E=-2.049383D+01 Symmetry=eu + MO Center= 1.1D-14, -1.0D-14, -8.6D-13, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.624067 1 Au px 144 0.624067 2 Au px - 27 -0.445311 1 Au px 138 -0.445311 2 Au px - 30 0.118033 1 Au px 141 0.118033 2 Au px - 21 0.110259 1 Au px 132 0.110259 2 Au px - 36 0.075251 1 Au px 147 0.075251 2 Au px + 33 0.472034 1 Au px 144 0.472034 2 Au px + 34 -0.408220 1 Au py 145 -0.408220 2 Au py + 27 -0.336826 1 Au px 138 -0.336826 2 Au px + 28 0.291291 1 Au py 139 0.291291 2 Au py + 30 0.089278 1 Au px 141 0.089278 2 Au px - Vector 34 Occ=2.000000D+00 E=-2.048077D+01 Symmetry=eu - MO Center= 1.3D-18, 4.3D-17, 7.7D-11, r^2= 1.6D+00 + Vector 34 Occ=2.000000D+00 E=-2.047024D+01 Symmetry=eu + MO Center= -1.4D-14, -1.6D-14, -7.5D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.624067 1 Au py 145 0.624067 2 Au py - 28 -0.445311 1 Au py 139 -0.445311 2 Au py - 31 0.118033 1 Au py 142 0.118033 2 Au py - 22 0.110259 1 Au py 133 0.110259 2 Au py - 37 0.075251 1 Au py 148 0.075251 2 Au py + 34 0.472034 1 Au py 145 0.472034 2 Au py + 33 0.408220 1 Au px 144 0.408220 2 Au px + 28 -0.336826 1 Au py 139 -0.336826 2 Au py + 27 -0.291291 1 Au px 138 -0.291291 2 Au px + 31 0.089278 1 Au py 142 0.089278 2 Au py - Vector 35 Occ=2.000000D+00 E=-2.048199D+01 Symmetry=a2u - MO Center= -1.4D-19, -1.7D-19, -3.3D-16, r^2= 1.6D+00 + Vector 35 Occ=2.000000D+00 E=-2.048198D+01 Symmetry=a2u + MO Center= -6.6D-18, 2.0D-17, -3.4D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.624145 1 Au pz 146 0.624145 2 Au pz - 29 -0.445269 1 Au pz 140 -0.445269 2 Au pz - 32 0.117972 1 Au pz 143 0.117972 2 Au pz - 23 0.110256 1 Au pz 134 0.110256 2 Au pz - 38 0.074999 1 Au pz 149 0.074999 2 Au pz + 35 0.624207 1 Au pz 146 0.624207 2 Au pz + 29 -0.445261 1 Au pz 140 -0.445261 2 Au pz + 32 0.117948 1 Au pz 143 0.117948 2 Au pz + 23 0.110257 1 Au pz 134 0.110257 2 Au pz + 38 0.074864 1 Au pz 149 0.074864 2 Au pz - Vector 36 Occ=2.000000D+00 E=-2.048198D+01 Symmetry=a1g - MO Center= -3.2D-16, -4.8D-17, 5.2D-16, r^2= 1.6D+00 + Vector 36 Occ=2.000000D+00 E=-2.048197D+01 Symmetry=a1g + MO Center= 3.6D-15, 2.6D-14, 3.4D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.624087 1 Au pz 146 -0.624087 2 Au pz - 29 -0.445278 1 Au pz 140 0.445278 2 Au pz - 32 0.117997 1 Au pz 143 -0.117997 2 Au pz - 23 0.110255 1 Au pz 134 -0.110255 2 Au pz - 38 0.075086 1 Au pz 149 -0.075086 2 Au pz + 35 0.624115 1 Au pz 146 -0.624115 2 Au pz + 29 -0.445274 1 Au pz 140 0.445274 2 Au pz + 32 0.117986 1 Au pz 143 -0.117986 2 Au pz + 23 0.110256 1 Au pz 134 -0.110256 2 Au pz + 38 0.075023 1 Au pz 149 -0.075023 2 Au pz - Vector 37 Occ=2.000000D+00 E=-1.229437D+01 Symmetry=a1g - MO Center= 2.5D-16, -2.3D-16, 1.2D-08, r^2= 1.6D+00 + Vector 37 Occ=2.000000D+00 E=-1.229436D+01 Symmetry=a1g + MO Center= -2.0D-18, 4.6D-17, 8.3D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.442223 1 Au d 0 174 0.442223 2 Au d 0 @@ -1055,8 +1069,8 @@ File balance: exchanges= 1 moved= 120 time= 0.1 53 -0.223084 1 Au d 0 164 -0.223084 2 Au d 0 58 -0.097197 1 Au d 0 169 -0.097197 2 Au d 0 - Vector 38 Occ=2.000000D+00 E=-1.229435D+01 Symmetry=a2u - MO Center= 1.1D-14, -2.5D-15, -1.2D-08, r^2= 1.6D+00 + Vector 38 Occ=2.000000D+00 E=-1.229434D+01 Symmetry=a2u + MO Center= -1.4D-17, 1.5D-17, -8.3D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.442249 1 Au d 0 174 -0.442249 2 Au d 0 @@ -1064,8 +1078,8 @@ File balance: exchanges= 1 moved= 120 time= 0.1 53 -0.223082 1 Au d 0 164 0.223082 2 Au d 0 58 -0.097204 1 Au d 0 169 0.097204 2 Au d 0 - Vector 39 Occ=2.000000D+00 E=-1.229411D+01 Symmetry=b1u - MO Center= 2.6D-18, 1.5D-18, 2.2D-16, r^2= 1.6D+00 + Vector 39 Occ=2.000000D+00 E=-1.229409D+01 Symmetry=b1u + MO Center= -4.0D-19, -6.4D-18, 6.3D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.442356 1 Au d -2 172 -0.442356 2 Au d -2 @@ -1073,8 +1087,8 @@ File balance: exchanges= 1 moved= 120 time= 0.1 51 -0.223110 1 Au d -2 162 0.223110 2 Au d -2 56 -0.097221 1 Au d -2 167 0.097221 2 Au d -2 - Vector 40 Occ=2.000000D+00 E=-1.229411D+01 Symmetry=b2u - MO Center= -1.8D-18, 2.3D-18, -1.2D-18, r^2= 1.6D+00 + Vector 40 Occ=2.000000D+00 E=-1.229409D+01 Symmetry=b2u + MO Center= -3.3D-19, -6.8D-19, -1.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.442356 1 Au d 2 176 -0.442356 2 Au d 2 @@ -1082,8 +1096,8 @@ File balance: exchanges= 1 moved= 120 time= 0.1 55 -0.223110 1 Au d 2 166 0.223110 2 Au d 2 60 -0.097221 1 Au d 2 171 0.097221 2 Au d 2 - Vector 41 Occ=2.000000D+00 E=-1.229410D+01 Symmetry=b2g - MO Center= 2.1D-17, 4.5D-17, -6.3D-17, r^2= 1.6D+00 + Vector 41 Occ=2.000000D+00 E=-1.229408D+01 Symmetry=b2g + MO Center= 8.6D-17, 2.6D-16, -5.3D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.442366 1 Au d -2 172 0.442366 2 Au d -2 @@ -1091,8 +1105,8 @@ File balance: exchanges= 1 moved= 120 time= 0.1 51 -0.223109 1 Au d -2 162 -0.223109 2 Au d -2 56 -0.097223 1 Au d -2 167 -0.097223 2 Au d -2 - Vector 42 Occ=2.000000D+00 E=-1.229410D+01 Symmetry=b1g - MO Center= -3.5D-16, 2.0D-16, 3.6D-16, r^2= 1.6D+00 + Vector 42 Occ=2.000000D+00 E=-1.229408D+01 Symmetry=b1g + MO Center= 8.4D-17, -3.6D-18, 6.9D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.442366 1 Au d 2 176 0.442366 2 Au d 2 @@ -1100,1232 +1114,1230 @@ File balance: exchanges= 1 moved= 120 time= 0.1 55 -0.223109 1 Au d 2 166 -0.223109 2 Au d 2 60 -0.097223 1 Au d 2 171 -0.097223 2 Au d 2 - Vector 43 Occ=2.000000D+00 E=-1.229472D+01 Symmetry=eg - MO Center= 9.7D-17, 1.2D-16, 3.8D-08, r^2= 1.6D+00 + Vector 43 Occ=2.000000D+00 E=-1.229403D+01 Symmetry=eg + MO Center= 1.9D-18, -1.5D-17, 3.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.437772 1 Au d -1 173 0.437772 2 Au d -1 - 67 0.345782 1 Au d -1 178 0.345782 2 Au d -1 - 52 -0.220815 1 Au d -1 163 -0.220815 2 Au d -1 - 57 -0.096215 1 Au d -1 168 -0.096215 2 Au d -1 - 64 0.063072 1 Au d 1 175 0.063072 2 Au d 1 + 62 0.439498 1 Au d -1 173 0.439498 2 Au d -1 + 67 0.347145 1 Au d -1 178 0.347145 2 Au d -1 + 52 -0.221685 1 Au d -1 163 -0.221685 2 Au d -1 + 57 -0.096594 1 Au d -1 168 -0.096594 2 Au d -1 + 64 0.049641 1 Au d 1 175 0.049641 2 Au d 1 - Vector 44 Occ=2.000000D+00 E=-1.229335D+01 Symmetry=eg - MO Center= 1.6D-16, -4.3D-17, 3.8D-08, r^2= 1.6D+00 + Vector 44 Occ=2.000000D+00 E=-1.229401D+01 Symmetry=eg + MO Center= 1.0D-15, -9.5D-15, 2.7D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.437772 1 Au d 1 175 0.437772 2 Au d 1 - 69 0.345782 1 Au d 1 180 0.345782 2 Au d 1 - 54 -0.220815 1 Au d 1 165 -0.220815 2 Au d 1 - 59 -0.096215 1 Au d 1 170 -0.096215 2 Au d 1 - 62 -0.063072 1 Au d -1 173 -0.063072 2 Au d -1 + 64 0.439498 1 Au d 1 175 0.439498 2 Au d 1 + 69 0.347145 1 Au d 1 180 0.347145 2 Au d 1 + 54 -0.221685 1 Au d 1 165 -0.221685 2 Au d 1 + 59 -0.096594 1 Au d 1 170 -0.096594 2 Au d 1 + 62 -0.049641 1 Au d -1 173 -0.049641 2 Au d -1 - Vector 45 Occ=2.000000D+00 E=-1.229381D+01 Symmetry=eu - MO Center= 1.0D-16, 2.8D-16, -3.8D-08, r^2= 1.6D+00 + Vector 45 Occ=2.000000D+00 E=-1.229121D+01 Symmetry=eu + MO Center= -3.3D-17, -2.6D-16, -1.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.441173 1 Au d -1 173 -0.441173 2 Au d -1 - 67 0.348426 1 Au d -1 178 -0.348426 2 Au d -1 - 52 -0.222525 1 Au d -1 163 0.222525 2 Au d -1 - 57 -0.096962 1 Au d -1 168 0.096962 2 Au d -1 - 64 0.031599 1 Au d 1 175 -0.031599 2 Au d 1 + 62 0.438813 1 Au d -1 173 -0.438813 2 Au d -1 + 67 0.346563 1 Au d -1 178 -0.346563 2 Au d -1 + 52 -0.221335 1 Au d -1 163 0.221335 2 Au d -1 + 57 -0.096444 1 Au d -1 168 0.096444 2 Au d -1 + 64 -0.055451 1 Au d 1 175 0.055451 2 Au d 1 - Vector 46 Occ=2.000000D+00 E=-1.229424D+01 Symmetry=eu - MO Center= 2.3D-16, -2.7D-15, -3.8D-08, r^2= 1.6D+00 + Vector 46 Occ=2.000000D+00 E=-1.229681D+01 Symmetry=eu + MO Center= -5.6D-15, 9.3D-15, -2.6D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.441173 1 Au d 1 175 -0.441173 2 Au d 1 - 69 0.348426 1 Au d 1 180 -0.348426 2 Au d 1 - 54 -0.222525 1 Au d 1 165 0.222525 2 Au d 1 - 59 -0.096962 1 Au d 1 170 0.096962 2 Au d 1 - 62 -0.031599 1 Au d -1 173 0.031599 2 Au d -1 + 64 0.438813 1 Au d 1 175 -0.438813 2 Au d 1 + 69 0.346563 1 Au d 1 180 -0.346563 2 Au d 1 + 54 -0.221335 1 Au d 1 165 0.221335 2 Au d 1 + 59 -0.096444 1 Au d 1 170 0.096444 2 Au d 1 + 62 0.055451 1 Au d -1 173 -0.055451 2 Au d -1 - Vector 47 Occ=2.000000D+00 E=-4.140975D+00 Symmetry=a1g - MO Center= -5.4D-16, -1.3D-15, -2.3D-11, r^2= 1.8D+00 + Vector 47 Occ=2.000000D+00 E=-4.140959D+00 Symmetry=a1g + MO Center= 1.1D-17, 1.3D-17, -8.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.665286 1 Au s 124 -0.665286 2 Au s + 13 -0.665285 1 Au s 124 -0.665285 2 Au s 11 0.628583 1 Au s 122 0.628583 2 Au s 12 0.559592 1 Au s 123 0.559592 2 Au s - 14 -0.439707 1 Au s 125 -0.439707 2 Au s + 14 -0.439709 1 Au s 125 -0.439709 2 Au s 10 -0.419225 1 Au s 121 -0.419225 2 Au s - Vector 48 Occ=2.000000D+00 E=-4.140297D+00 Symmetry=a2u - MO Center= -1.8D-18, 7.9D-19, 2.3D-11, r^2= 1.8D+00 + Vector 48 Occ=2.000000D+00 E=-4.140282D+00 Symmetry=a2u + MO Center= 3.7D-14, 2.1D-14, 6.9D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.664952 1 Au s 124 0.664952 2 Au s - 11 0.629024 1 Au s 122 -0.629024 2 Au s - 12 0.559523 1 Au s 123 -0.559523 2 Au s - 14 -0.441196 1 Au s 125 0.441196 2 Au s + 13 -0.664962 1 Au s 124 0.664962 2 Au s + 11 0.629022 1 Au s 122 -0.629022 2 Au s + 12 0.559528 1 Au s 123 -0.559528 2 Au s + 14 -0.441177 1 Au s 125 0.441177 2 Au s 10 -0.419477 1 Au s 121 0.419477 2 Au s - Vector 49 Occ=2.000000D+00 E=-3.176383D+00 Symmetry=a1g - MO Center= 3.1D-15, 5.7D-17, -6.1D-08, r^2= 1.6D+00 + Vector 49 Occ=2.000000D+00 E=-3.176330D+00 Symmetry=a1g + MO Center= 4.0D-16, -7.8D-16, 1.6D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.692661 1 Au f 0 205 -0.692661 2 Au f 0 - 101 0.049400 1 Au f 0 212 -0.049400 2 Au f 0 + 94 0.692660 1 Au f 0 205 -0.692660 2 Au f 0 + 101 0.049403 1 Au f 0 212 -0.049403 2 Au f 0 - Vector 50 Occ=2.000000D+00 E=-3.176271D+00 Symmetry=a2u - MO Center= -1.2D-15, -3.1D-16, 6.1D-08, r^2= 1.6D+00 + Vector 50 Occ=2.000000D+00 E=-3.176219D+00 Symmetry=a2u + MO Center= 1.6D-17, -3.0D-16, -1.6D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.692713 1 Au f 0 205 0.692713 2 Au f 0 - 101 0.049402 1 Au f 0 212 0.049402 2 Au f 0 + 101 0.049404 1 Au f 0 212 0.049404 2 Au f 0 - Vector 51 Occ=2.000000D+00 E=-3.176339D+00 Symmetry=eu - MO Center= -2.2D-15, -4.5D-14, 4.1D-09, r^2= 1.6D+00 + Vector 51 Occ=2.000000D+00 E=-3.175789D+00 Symmetry=eu + MO Center= 1.6D-14, 7.6D-15, 4.3D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.685679 1 Au f -1 204 0.685679 2 Au f -1 - 95 0.098470 1 Au f 1 206 0.098470 2 Au f 1 - 100 0.048720 1 Au f -1 211 0.048720 2 Au f -1 + 93 0.692020 1 Au f -1 204 0.692020 2 Au f -1 + 100 0.049171 1 Au f -1 211 0.049171 2 Au f -1 + 95 -0.030992 1 Au f 1 206 -0.030992 2 Au f 1 - Vector 52 Occ=2.000000D+00 E=-3.175754D+00 Symmetry=eu - MO Center= -1.2D-15, -1.9D-15, 6.3D-09, r^2= 1.6D+00 + Vector 52 Occ=2.000000D+00 E=-3.176270D+00 Symmetry=eu + MO Center= -1.2D-14, 8.8D-15, 5.5D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.685679 1 Au f 1 206 0.685679 2 Au f 1 - 93 -0.098470 1 Au f -1 204 -0.098470 2 Au f -1 - 102 0.048720 1 Au f 1 213 0.048720 2 Au f 1 + 95 0.692020 1 Au f 1 206 0.692020 2 Au f 1 + 102 0.049171 1 Au f 1 213 0.049171 2 Au f 1 + 93 0.030992 1 Au f -1 204 0.030992 2 Au f -1 - Vector 53 Occ=2.000000D+00 E=-3.176298D+00 Symmetry=eg - MO Center= 5.2D-16, 8.0D-15, -4.1D-09, r^2= 1.6D+00 + Vector 53 Occ=2.000000D+00 E=-3.176230D+00 Symmetry=eg + MO Center= 2.1D-16, -3.4D-16, -5.5D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.685721 1 Au f -1 204 -0.685721 2 Au f -1 - 95 0.098233 1 Au f 1 206 -0.098233 2 Au f 1 - 100 0.048826 1 Au f -1 211 -0.048826 2 Au f -1 + 95 0.692024 1 Au f 1 206 -0.692024 2 Au f 1 + 102 0.049274 1 Au f 1 213 -0.049274 2 Au f 1 + 93 0.031079 1 Au f -1 204 -0.031079 2 Au f -1 - Vector 54 Occ=2.000000D+00 E=-3.175715D+00 Symmetry=eg - MO Center= -5.0D-14, -7.7D-15, -6.3D-09, r^2= 1.6D+00 + Vector 54 Occ=2.000000D+00 E=-3.175748D+00 Symmetry=eg + MO Center= -4.9D-16, 1.1D-16, -4.3D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.685721 1 Au f 1 206 -0.685721 2 Au f 1 - 93 -0.098233 1 Au f -1 204 0.098233 2 Au f -1 - 102 0.048826 1 Au f 1 213 -0.048826 2 Au f 1 + 93 0.692024 1 Au f -1 204 -0.692024 2 Au f -1 + 100 0.049274 1 Au f -1 211 -0.049274 2 Au f -1 + 95 -0.031079 1 Au f 1 206 0.031079 2 Au f 1 - Vector 55 Occ=2.000000D+00 E=-3.175480D+00 Symmetry=b2g - MO Center= 3.7D-15, 3.2D-15, 5.5D-10, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 92 0.692776 1 Au f -2 203 -0.692776 2 Au f -2 - 99 0.049057 1 Au f -2 210 -0.049057 2 Au f -2 - - Vector 56 Occ=2.000000D+00 E=-3.175480D+00 Symmetry=b1g - MO Center= -1.1D-15, 4.8D-15, 5.6D-10, r^2= 1.6D+00 + Vector 55 Occ=2.000000D+00 E=-3.175464D+00 Symmetry=b1g + MO Center= -7.8D-15, -5.7D-15, 7.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.692776 1 Au f 2 207 -0.692776 2 Au f 2 103 0.049057 1 Au f 2 214 -0.049057 2 Au f 2 - Vector 57 Occ=2.000000D+00 E=-3.175477D+00 Symmetry=b1u - MO Center= -5.1D-16, -6.6D-16, -5.5D-10, r^2= 1.6D+00 + Vector 56 Occ=2.000000D+00 E=-3.175464D+00 Symmetry=b2g + MO Center= -1.5D-14, -1.7D-14, 3.6D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.692774 1 Au f -2 203 0.692774 2 Au f -2 - 99 0.049104 1 Au f -2 210 0.049104 2 Au f -2 + 92 0.692776 1 Au f -2 203 -0.692776 2 Au f -2 + 99 0.049057 1 Au f -2 210 -0.049057 2 Au f -2 - Vector 58 Occ=2.000000D+00 E=-3.175476D+00 Symmetry=b2u - MO Center= -8.1D-16, -1.9D-15, -5.6D-10, r^2= 1.6D+00 + Vector 57 Occ=2.000000D+00 E=-3.175461D+00 Symmetry=b2u + MO Center= -1.9D-15, 7.7D-16, -7.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.692774 1 Au f 2 207 0.692774 2 Au f 2 103 0.049104 1 Au f 2 214 0.049104 2 Au f 2 - Vector 59 Occ=2.000000D+00 E=-3.175744D+00 Symmetry=eg - MO Center= 4.4D-16, -1.2D-15, 1.9D-09, r^2= 1.6D+00 + Vector 58 Occ=2.000000D+00 E=-3.175461D+00 Symmetry=b1u + MO Center= 1.5D-15, 9.4D-15, -3.6D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.649128 1 Au f -3 202 -0.649128 2 Au f -3 - 97 -0.242229 1 Au f 3 208 0.242229 2 Au f 3 - 98 0.045762 1 Au f -3 209 -0.045762 2 Au f -3 + 92 0.692774 1 Au f -2 203 0.692774 2 Au f -2 + 99 0.049104 1 Au f -2 210 0.049104 2 Au f -2 - Vector 60 Occ=2.000000D+00 E=-3.174888D+00 Symmetry=eg - MO Center= 9.9D-16, 8.4D-16, 1.9D-09, r^2= 1.6D+00 + Vector 59 Occ=2.000000D+00 E=-3.174119D+00 Symmetry=eg + MO Center= -1.5D-17, 1.2D-17, 1.5D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.649128 1 Au f 3 208 -0.649128 2 Au f 3 - 91 0.242229 1 Au f -3 202 -0.242229 2 Au f -3 - 104 0.045762 1 Au f 3 215 -0.045762 2 Au f 3 + 91 0.691244 1 Au f -3 202 -0.691244 2 Au f -3 + 98 0.048731 1 Au f -3 209 -0.048731 2 Au f -3 + 97 0.047163 1 Au f 3 208 -0.047163 2 Au f 3 - Vector 61 Occ=2.000000D+00 E=-3.174887D+00 Symmetry=eu - MO Center= 4.2D-16, -1.4D-17, -1.9D-09, r^2= 1.6D+00 + Vector 60 Occ=2.000000D+00 E=-3.176483D+00 Symmetry=eg + MO Center= -7.8D-17, 4.8D-17, 2.0D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.649128 1 Au f 3 208 0.649128 2 Au f 3 - 91 0.242232 1 Au f -3 202 0.242232 2 Au f -3 - 104 0.045755 1 Au f 3 215 0.045755 2 Au f 3 + 97 0.691244 1 Au f 3 208 -0.691244 2 Au f 3 + 104 0.048731 1 Au f 3 215 -0.048731 2 Au f 3 + 91 -0.047163 1 Au f -3 202 0.047163 2 Au f -3 - Vector 62 Occ=2.000000D+00 E=-3.175744D+00 Symmetry=eu - MO Center= 4.7D-17, -2.5D-17, -1.9D-09, r^2= 1.6D+00 + Vector 61 Occ=2.000000D+00 E=-3.176482D+00 Symmetry=eu + MO Center= 7.2D-17, 9.5D-17, -2.0D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.649128 1 Au f -3 202 0.649128 2 Au f -3 - 97 -0.242232 1 Au f 3 208 -0.242232 2 Au f 3 - 98 0.045755 1 Au f -3 209 0.045755 2 Au f -3 + 97 0.691244 1 Au f 3 208 0.691244 2 Au f 3 + 104 0.048724 1 Au f 3 215 0.048724 2 Au f 3 + 91 -0.047167 1 Au f -3 202 -0.047167 2 Au f -3 - Vector 63 Occ=2.000000D+00 E=-2.331251D+00 Symmetry=a1g - MO Center= -5.7D-18, -1.5D-17, 7.4D-15, r^2= 1.9D+00 + Vector 62 Occ=2.000000D+00 E=-3.174118D+00 Symmetry=eu + MO Center= -6.0D-17, -1.9D-16, -1.5D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.514406 1 Au pz 152 -0.514406 2 Au pz - 35 -0.437852 1 Au pz 146 0.437852 2 Au pz - 38 0.254914 1 Au pz 149 -0.254914 2 Au pz - 29 0.201408 1 Au pz 140 -0.201408 2 Au pz - 44 0.112164 1 Au pz 155 -0.112164 2 Au pz + 91 0.691244 1 Au f -3 202 0.691244 2 Au f -3 + 98 0.048724 1 Au f -3 209 0.048724 2 Au f -3 + 97 0.047167 1 Au f 3 208 0.047167 2 Au f 3 - Vector 64 Occ=2.000000D+00 E=-2.319574D+00 Symmetry=a2u - MO Center= -1.8D-17, 4.1D-18, -1.2D-16, r^2= 1.9D+00 + Vector 63 Occ=2.000000D+00 E=-2.331233D+00 Symmetry=a1g + MO Center= -1.5D-17, 1.6D-18, -6.5D-13, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.520045 1 Au pz 152 0.520045 2 Au pz - 35 -0.441459 1 Au pz 146 -0.441459 2 Au pz - 38 0.257126 1 Au pz 149 0.257126 2 Au pz - 29 0.203065 1 Au pz 140 0.203065 2 Au pz - 44 0.110864 1 Au pz 155 0.110864 2 Au pz + 41 0.514156 1 Au pz 152 -0.514156 2 Au pz + 35 -0.437887 1 Au pz 146 0.437887 2 Au pz + 38 0.255010 1 Au pz 149 -0.255010 2 Au pz + 29 0.201405 1 Au pz 140 -0.201405 2 Au pz + 44 0.112726 1 Au pz 155 -0.112726 2 Au pz - Vector 65 Occ=2.000000D+00 E=-2.313906D+00 Symmetry=eu - MO Center= -1.7D-16, 2.1D-16, 1.8D-12, r^2= 1.9D+00 + Vector 64 Occ=2.000000D+00 E=-2.319544D+00 Symmetry=a2u + MO Center= -2.1D-17, -3.7D-18, 3.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.508622 1 Au px 150 0.508622 2 Au px - 33 -0.433892 1 Au px 144 -0.433892 2 Au px - 36 0.253629 1 Au px 147 0.253629 2 Au px - 27 0.199431 1 Au px 138 0.199431 2 Au px - 42 0.111195 1 Au px 153 0.111195 2 Au px + 41 0.519562 1 Au pz 152 0.519562 2 Au pz + 35 -0.441533 1 Au pz 146 -0.441533 2 Au pz + 38 0.257323 1 Au pz 149 0.257323 2 Au pz + 29 0.203059 1 Au pz 140 0.203059 2 Au pz + 44 0.111750 1 Au pz 155 0.111750 2 Au pz - Vector 66 Occ=2.000000D+00 E=-2.314068D+00 Symmetry=eu - MO Center= -1.3D-16, 2.2D-15, 6.4D-14, r^2= 1.9D+00 + Vector 65 Occ=2.000000D+00 E=-2.313927D+00 Symmetry=eu + MO Center= 8.1D-15, -3.3D-14, 4.2D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.508622 1 Au py 151 0.508622 2 Au py - 34 -0.433892 1 Au py 145 -0.433892 2 Au py - 37 0.253629 1 Au py 148 0.253629 2 Au py - 28 0.199431 1 Au py 139 0.199431 2 Au py - 43 0.111195 1 Au py 154 0.111195 2 Au py + 40 0.516144 1 Au py 151 0.516144 2 Au py + 34 -0.440309 1 Au py 145 -0.440309 2 Au py + 37 0.257380 1 Au py 148 0.257380 2 Au py + 28 0.202380 1 Au py 139 0.202380 2 Au py + 43 0.112839 1 Au py 154 0.112839 2 Au py - Vector 67 Occ=2.000000D+00 E=-2.312845D+00 Symmetry=eg - MO Center= 4.1D-15, 1.8D-15, -1.8D-12, r^2= 1.9D+00 + Vector 66 Occ=2.000000D+00 E=-2.314016D+00 Symmetry=eu + MO Center= -2.0D-15, 1.1D-14, 3.1D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.509724 1 Au px 150 -0.509724 2 Au px - 33 -0.434509 1 Au px 144 0.434509 2 Au px - 36 0.253948 1 Au px 147 -0.253948 2 Au px - 27 0.199727 1 Au px 138 -0.199727 2 Au px - 42 0.110679 1 Au px 153 -0.110679 2 Au px + 39 0.516144 1 Au px 150 0.516144 2 Au px + 33 -0.440309 1 Au px 144 -0.440309 2 Au px + 36 0.257380 1 Au px 147 0.257380 2 Au px + 27 0.202380 1 Au px 138 0.202380 2 Au px + 42 0.112839 1 Au px 153 0.112839 2 Au px - Vector 68 Occ=2.000000D+00 E=-2.313003D+00 Symmetry=eg - MO Center= 3.3D-15, 3.8D-14, -5.7D-14, r^2= 1.9D+00 + Vector 67 Occ=2.000000D+00 E=-2.312863D+00 Symmetry=eg + MO Center= -6.7D-15, 2.1D-14, -4.2D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.509724 1 Au py 151 -0.509724 2 Au py - 34 -0.434509 1 Au py 145 0.434509 2 Au py - 37 0.253948 1 Au py 148 -0.253948 2 Au py - 28 0.199727 1 Au py 139 -0.199727 2 Au py - 43 0.110679 1 Au py 154 -0.110679 2 Au py + 40 0.517006 1 Au py 151 -0.517006 2 Au py + 34 -0.440717 1 Au py 145 0.440717 2 Au py + 37 0.257576 1 Au py 148 -0.257576 2 Au py + 28 0.202580 1 Au py 139 -0.202580 2 Au py + 43 0.112259 1 Au py 154 -0.112259 2 Au py - Vector 69 Occ=2.000000D+00 E=-3.740697D-01 Symmetry=a1g - MO Center= -1.9D-14, 4.8D-14, 6.6D-11, r^2= 2.1D+00 + Vector 68 Occ=2.000000D+00 E=-2.312955D+00 Symmetry=eg + MO Center= -1.2D-15, 6.3D-17, -3.1D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.316717 1 Au d 0 189 0.316717 2 Au d 0 - 73 0.274414 1 Au d 0 184 0.274414 2 Au d 0 - 83 0.156353 1 Au d 0 194 0.156353 2 Au d 0 - 14 -0.149977 1 Au s 125 -0.149977 2 Au s - 63 -0.148627 1 Au d 0 174 -0.148627 2 Au d 0 + 39 0.517006 1 Au px 150 -0.517006 2 Au px + 33 -0.440717 1 Au px 144 0.440717 2 Au px + 36 0.257576 1 Au px 147 -0.257576 2 Au px + 27 0.202580 1 Au px 138 -0.202580 2 Au px + 42 0.112259 1 Au px 153 -0.112259 2 Au px - Vector 70 Occ=2.000000D+00 E=-3.377436D-01 Symmetry=eu - MO Center= 3.5D-13, 1.8D-13, 5.2D-12, r^2= 2.3D+00 + Vector 69 Occ=2.000000D+00 E=-3.740503D-01 Symmetry=a1g + MO Center= 1.8D-12, 1.3D-11, 4.2D-13, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 0.324627 1 Au d 1 190 -0.324627 2 Au d 1 - 74 0.288787 1 Au d 1 185 -0.288787 2 Au d 1 - 84 0.171061 1 Au d 1 195 -0.171061 2 Au d 1 - 64 -0.154592 1 Au d 1 175 0.154592 2 Au d 1 - 77 0.092213 1 Au d -1 188 -0.092213 2 Au d -1 + 78 0.316673 1 Au d 0 189 0.316673 2 Au d 0 + 73 0.274434 1 Au d 0 184 0.274434 2 Au d 0 + 83 0.156480 1 Au d 0 194 0.156480 2 Au d 0 + 14 -0.149772 1 Au s 125 -0.149772 2 Au s + 63 -0.148629 1 Au d 0 174 -0.148629 2 Au d 0 - Vector 71 Occ=2.000000D+00 E=-3.377179D-01 Symmetry=eu - MO Center= 1.7D-14, 1.0D-13, 1.7D-12, r^2= 2.3D+00 + Vector 70 Occ=2.000000D+00 E=-3.377243D-01 Symmetry=eu + MO Center= 8.6D-15, -2.1D-14, 1.4D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.324627 1 Au d -1 188 -0.324627 2 Au d -1 - 72 0.288787 1 Au d -1 183 -0.288787 2 Au d -1 - 82 0.171061 1 Au d -1 193 -0.171061 2 Au d -1 - 62 -0.154592 1 Au d -1 173 0.154592 2 Au d -1 - 79 -0.092213 1 Au d 1 190 0.092213 2 Au d 1 + 79 0.334687 1 Au d 1 190 -0.334687 2 Au d 1 + 74 0.297733 1 Au d 1 185 -0.297733 2 Au d 1 + 84 0.176357 1 Au d 1 195 -0.176357 2 Au d 1 + 64 -0.159381 1 Au d 1 175 0.159381 2 Au d 1 + 69 -0.065777 1 Au d 1 180 0.065777 2 Au d 1 - Vector 72 Occ=2.000000D+00 E=-3.010207D-01 Symmetry=b1g - MO Center= -1.9D-13, 4.1D-13, -2.6D-11, r^2= 2.4D+00 + Vector 71 Occ=2.000000D+00 E=-3.377116D-01 Symmetry=eu + MO Center= -2.0D-12, -1.3D-11, 1.1D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 80 0.345470 1 Au d 2 191 0.345470 2 Au d 2 - 75 0.311133 1 Au d 2 186 0.311133 2 Au d 2 - 85 0.181387 1 Au d 2 196 0.181387 2 Au d 2 - 65 -0.165484 1 Au d 2 176 -0.165484 2 Au d 2 - 70 -0.068199 1 Au d 2 181 -0.068199 2 Au d 2 + 77 0.334687 1 Au d -1 188 -0.334687 2 Au d -1 + 72 0.297733 1 Au d -1 183 -0.297733 2 Au d -1 + 82 0.176357 1 Au d -1 193 -0.176357 2 Au d -1 + 62 -0.159381 1 Au d -1 173 0.159381 2 Au d -1 + 67 -0.065777 1 Au d -1 178 0.065777 2 Au d -1 - Vector 73 Occ=2.000000D+00 E=-3.010187D-01 Symmetry=b2g - MO Center= -2.4D-14, -2.2D-14, 6.1D-12, r^2= 2.4D+00 + Vector 72 Occ=2.000000D+00 E=-3.010038D-01 Symmetry=b2g + MO Center= 1.6D-13, 1.1D-14, -1.6D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.345473 1 Au d -2 187 0.345473 2 Au d -2 - 71 0.311132 1 Au d -2 182 0.311132 2 Au d -2 - 81 0.181382 1 Au d -2 192 0.181382 2 Au d -2 + 76 0.345472 1 Au d -2 187 0.345472 2 Au d -2 + 71 0.311131 1 Au d -2 182 0.311131 2 Au d -2 + 81 0.181383 1 Au d -2 192 0.181383 2 Au d -2 61 -0.165484 1 Au d -2 172 -0.165484 2 Au d -2 66 -0.068199 1 Au d -2 177 -0.068199 2 Au d -2 - Vector 74 Occ=2.000000D+00 E=-2.882329D-01 Symmetry=b2u - MO Center= 1.1D-13, -6.0D-13, 2.6D-11, r^2= 2.5D+00 + Vector 73 Occ=2.000000D+00 E=-3.010038D-01 Symmetry=b1g + MO Center= 1.2D-13, -8.6D-13, 2.5D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 80 0.354411 1 Au d 2 191 -0.354411 2 Au d 2 - 75 0.318922 1 Au d 2 186 -0.318922 2 Au d 2 - 85 0.182066 1 Au d 2 196 -0.182066 2 Au d 2 - 65 -0.169417 1 Au d 2 176 0.169417 2 Au d 2 - 70 -0.069728 1 Au d 2 181 0.069728 2 Au d 2 + 80 0.345472 1 Au d 2 191 0.345472 2 Au d 2 + 75 0.311131 1 Au d 2 186 0.311131 2 Au d 2 + 85 0.181383 1 Au d 2 196 0.181383 2 Au d 2 + 65 -0.165484 1 Au d 2 176 -0.165484 2 Au d 2 + 70 -0.068199 1 Au d 2 181 -0.068199 2 Au d 2 - Vector 75 Occ=2.000000D+00 E=-2.882314D-01 Symmetry=b1u - MO Center= 3.0D-14, 4.4D-14, -6.2D-12, r^2= 2.5D+00 + Vector 74 Occ=2.000000D+00 E=-2.882164D-01 Symmetry=b1u + MO Center= 8.7D-15, 1.2D-16, 6.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.354415 1 Au d -2 187 -0.354415 2 Au d -2 + 76 0.354413 1 Au d -2 187 -0.354413 2 Au d -2 71 0.318921 1 Au d -2 182 -0.318921 2 Au d -2 - 81 0.182060 1 Au d -2 192 -0.182060 2 Au d -2 - 61 -0.169418 1 Au d -2 172 0.169418 2 Au d -2 - 66 -0.069728 1 Au d -2 177 0.069728 2 Au d -2 + 81 0.182061 1 Au d -2 192 -0.182061 2 Au d -2 + 61 -0.169417 1 Au d -2 172 0.169417 2 Au d -2 + 66 -0.069727 1 Au d -2 177 0.069727 2 Au d -2 - Vector 76 Occ=2.000000D+00 E=-2.760447D-01 Symmetry=eg - MO Center= -2.2D-14, -6.1D-14, -1.3D-12, r^2= 2.7D+00 + Vector 75 Occ=2.000000D+00 E=-2.882164D-01 Symmetry=b2u + MO Center= 6.4D-16, -2.9D-14, -2.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 0.354810 1 Au d 1 190 0.354810 2 Au d 1 - 74 0.319168 1 Au d 1 185 0.319168 2 Au d 1 - 84 0.182264 1 Au d 1 195 0.182264 2 Au d 1 - 64 -0.169080 1 Au d 1 175 -0.169080 2 Au d 1 - 77 -0.070478 1 Au d -1 188 -0.070478 2 Au d -1 + 80 0.354413 1 Au d 2 191 -0.354413 2 Au d 2 + 75 0.318921 1 Au d 2 186 -0.318921 2 Au d 2 + 85 0.182061 1 Au d 2 196 -0.182061 2 Au d 2 + 65 -0.169417 1 Au d 2 176 0.169417 2 Au d 2 + 70 -0.069727 1 Au d 2 181 0.069727 2 Au d 2 - Vector 77 Occ=2.000000D+00 E=-2.760559D-01 Symmetry=eg - MO Center= 1.2D-13, 7.6D-13, -5.5D-13, r^2= 2.7D+00 + Vector 76 Occ=2.000000D+00 E=-2.760490D-01 Symmetry=eg + MO Center= -7.3D-16, 1.3D-14, -1.2D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.354810 1 Au d -1 188 0.354810 2 Au d -1 - 72 0.319168 1 Au d -1 183 0.319168 2 Au d -1 - 82 0.182264 1 Au d -1 193 0.182264 2 Au d -1 - 62 -0.169080 1 Au d -1 173 -0.169080 2 Au d -1 - 79 0.070478 1 Au d 1 190 0.070478 2 Au d 1 + 77 0.344074 1 Au d -1 188 0.344074 2 Au d -1 + 72 0.309508 1 Au d -1 183 0.309508 2 Au d -1 + 82 0.176745 1 Au d -1 193 0.176745 2 Au d -1 + 62 -0.163963 1 Au d -1 173 -0.163963 2 Au d -1 + 79 0.111675 1 Au d 1 190 0.111675 2 Au d 1 - Vector 78 Occ=2.000000D+00 E=-2.711696D-01 Symmetry=a2u - MO Center= 2.6D-14, 1.6D-16, -9.6D-12, r^2= 2.7D+00 + Vector 77 Occ=2.000000D+00 E=-2.760292D-01 Symmetry=eg + MO Center= -4.1D-15, -2.5D-15, -1.4D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.343872 1 Au d 0 189 -0.343872 2 Au d 0 - 73 0.311453 1 Au d 0 184 -0.311453 2 Au d 0 - 83 0.183056 1 Au d 0 194 -0.183056 2 Au d 0 - 63 -0.164499 1 Au d 0 174 0.164499 2 Au d 0 - 16 -0.126714 1 Au s 127 0.126714 2 Au s + 79 0.344074 1 Au d 1 190 0.344074 2 Au d 1 + 74 0.309508 1 Au d 1 185 0.309508 2 Au d 1 + 84 0.176745 1 Au d 1 195 0.176745 2 Au d 1 + 64 -0.163963 1 Au d 1 175 -0.163963 2 Au d 1 + 77 -0.111675 1 Au d -1 188 -0.111675 2 Au d -1 - Vector 79 Occ=2.000000D+00 E=-2.615680D-01 Symmetry=a1g - MO Center= -2.3D-14, -9.0D-14, -8.5D-12, r^2= 3.6D+00 + Vector 78 Occ=2.000000D+00 E=-2.711493D-01 Symmetry=a2u + MO Center= 7.1D-15, 1.3D-15, 1.7D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.360332 1 Au s 128 0.360332 2 Au s - 14 -0.292467 1 Au s 16 0.293665 1 Au s - 125 -0.292467 2 Au s 127 0.293665 2 Au s - 13 -0.277382 1 Au s 124 -0.277382 2 Au s - 11 0.188047 1 Au s 122 0.188047 2 Au s + 78 0.343848 1 Au d 0 189 -0.343848 2 Au d 0 + 73 0.311463 1 Au d 0 184 -0.311463 2 Au d 0 + 83 0.183177 1 Au d 0 194 -0.183177 2 Au d 0 + 63 -0.164501 1 Au d 0 174 0.164501 2 Au d 0 + 16 -0.123234 1 Au s 127 0.123234 2 Au s - Vector 80 Occ=0.000000D+00 E=-1.363362D-01 Symmetry=a2u - MO Center= 2.2D-14, 4.0D-15, -4.6D-11, r^2= 6.6D+00 + Vector 79 Occ=2.000000D+00 E=-2.615589D-01 Symmetry=a1g + MO Center= 1.8D-14, 3.7D-13, -2.2D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.501517 1 Au pz 161 0.501517 2 Au pz - 16 -0.444330 1 Au s 127 0.444330 2 Au s - 13 0.268168 1 Au s 124 -0.268168 2 Au s - 14 0.247721 1 Au s 125 -0.247721 2 Au s - 12 -0.174102 1 Au s 123 0.174102 2 Au s + 17 0.360160 1 Au s 128 0.360160 2 Au s + 16 0.294203 1 Au s 127 0.294203 2 Au s + 14 -0.292319 1 Au s 125 -0.292319 2 Au s + 13 -0.277436 1 Au s 124 -0.277436 2 Au s + 11 0.188030 1 Au s 122 0.188030 2 Au s - Vector 81 Occ=0.000000D+00 E=-2.371053D-02 Symmetry=eu - MO Center= -5.8D-14, -1.4D-13, -4.9D-13, r^2= 6.6D+00 + Vector 80 Occ=0.000000D+00 E=-1.363575D-01 Symmetry=a2u + MO Center= -1.3D-15, -5.3D-16, 1.3D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.480684 1 Au py 160 0.480684 2 Au py - 48 -0.283573 1 Au px 159 -0.283573 2 Au px - 40 -0.143693 1 Au py 151 -0.143693 2 Au py - 39 0.084770 1 Au px 150 0.084770 2 Au px - 34 0.080036 1 Au py 145 0.080036 2 Au py + 50 0.518980 1 Au pz 161 0.518980 2 Au pz + 16 -0.455976 1 Au s 127 0.455976 2 Au s + 13 0.268926 1 Au s 124 -0.268926 2 Au s + 14 0.245645 1 Au s 125 -0.245645 2 Au s + 12 -0.174403 1 Au s 123 0.174403 2 Au s - Vector 82 Occ=0.000000D+00 E=-2.371053D-02 Symmetry=eu - MO Center= -2.5D-14, 1.4D-14, 2.0D-14, r^2= 6.6D+00 + Vector 81 Occ=0.000000D+00 E=-2.370401D-02 Symmetry=eu + MO Center= -1.0D-13, -4.7D-14, 1.7D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.480684 1 Au px 159 0.480684 2 Au px - 49 0.283573 1 Au py 160 0.283573 2 Au py - 39 -0.143693 1 Au px 150 -0.143693 2 Au px - 40 -0.084770 1 Au py 151 -0.084770 2 Au py - 33 0.080036 1 Au px 144 0.080036 2 Au px + 48 0.506234 1 Au px 159 0.506234 2 Au px + 49 0.234988 1 Au py 160 0.234988 2 Au py + 39 -0.151324 1 Au px 150 -0.151324 2 Au px + 33 0.084285 1 Au px 144 0.084285 2 Au px + 40 -0.070243 1 Au py 151 -0.070243 2 Au py - Vector 83 Occ=0.000000D+00 E=-4.448525D-03 Symmetry=a1g - MO Center= 5.7D-15, 2.0D-14, -4.8D-15, r^2= 8.5D+00 + Vector 82 Occ=0.000000D+00 E=-2.370401D-02 Symmetry=eu + MO Center= -1.2D-15, 2.5D-15, -8.6D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.598233 1 Au pz 161 -0.598233 2 Au pz - 17 -0.465191 1 Au s 128 -0.465191 2 Au s - 16 0.291281 1 Au s 127 0.291281 2 Au s - 41 -0.198416 1 Au pz 152 0.198416 2 Au pz - 15 -0.118632 1 Au s 126 -0.118632 2 Au s + 49 0.506234 1 Au py 160 0.506234 2 Au py + 48 -0.234988 1 Au px 159 -0.234988 2 Au px + 40 -0.151324 1 Au py 151 -0.151324 2 Au py + 34 0.084285 1 Au py 145 0.084285 2 Au py + 39 0.070243 1 Au px 150 0.070243 2 Au px - Vector 84 Occ=0.000000D+00 E= 5.321607D-02 Symmetry=eg - MO Center= 2.0D-13, -2.0D-13, 2.2D-11, r^2= 8.6D+00 + Vector 83 Occ=0.000000D+00 E=-4.481106D-03 Symmetry=a1g + MO Center= 4.4D-14, 1.4D-14, 4.3D-15, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.707773 1 Au px 159 -0.707773 2 Au px - 49 0.475053 1 Au py 160 -0.475053 2 Au py - 89 0.130782 1 Au d 1 200 0.130782 2 Au d 1 - 39 -0.126589 1 Au px 150 0.126589 2 Au px - 87 -0.087780 1 Au d -1 198 -0.087780 2 Au d -1 + 50 0.595502 1 Au pz 161 -0.595502 2 Au pz + 17 -0.465932 1 Au s 128 -0.465932 2 Au s + 16 0.295055 1 Au s 127 0.295055 2 Au s + 41 -0.198161 1 Au pz 152 0.198161 2 Au pz + 15 -0.120413 1 Au s 126 -0.120413 2 Au s - Vector 85 Occ=0.000000D+00 E= 5.321607D-02 Symmetry=eg - MO Center= -2.8D-13, -3.1D-13, 6.1D-12, r^2= 8.6D+00 + Vector 84 Occ=0.000000D+00 E= 5.322041D-02 Symmetry=eg + MO Center= -6.0D-13, -3.4D-12, -1.7D-11, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.707773 1 Au py 160 -0.707773 2 Au py - 48 -0.475053 1 Au px 159 0.475053 2 Au px - 87 -0.130782 1 Au d -1 198 -0.130782 2 Au d -1 - 40 -0.126589 1 Au py 151 0.126589 2 Au py - 89 -0.087780 1 Au d 1 200 -0.087780 2 Au d 1 + 49 0.741538 1 Au py 160 -0.741538 2 Au py + 48 -0.420427 1 Au px 159 0.420427 2 Au px + 87 -0.137028 1 Au d -1 198 -0.137028 2 Au d -1 + 40 -0.132625 1 Au py 151 0.132625 2 Au py + 89 -0.077691 1 Au d 1 200 -0.077691 2 Au d 1 - Vector 86 Occ=0.000000D+00 E= 1.105782D-01 Symmetry=a2u - MO Center= -2.2D-14, -4.7D-15, -2.8D-14, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 5.322041D-02 Symmetry=eg + MO Center= 7.3D-15, 6.3D-15, 2.4D-13, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 8.227992 1 Au s 128 -8.227992 2 Au s - 50 5.429798 1 Au pz 161 5.429798 2 Au pz - 16 -1.786406 1 Au s 127 1.786406 2 Au s - 88 1.338758 1 Au d 0 199 -1.338758 2 Au d 0 - 15 0.694970 1 Au s 126 -0.694970 2 Au s + 48 0.741538 1 Au px 159 -0.741538 2 Au px + 49 0.420427 1 Au py 160 -0.420427 2 Au py + 89 0.137028 1 Au d 1 200 0.137028 2 Au d 1 + 39 -0.132625 1 Au px 150 0.132625 2 Au px + 87 -0.077691 1 Au d -1 198 -0.077691 2 Au d -1 - Vector 87 Occ=0.000000D+00 E= 1.410187D-01 Symmetry=a1g - MO Center= -3.8D-14, -6.7D-14, 3.7D-12, r^2= 9.0D+00 + Vector 86 Occ=0.000000D+00 E= 1.106819D-01 Symmetry=a2u + MO Center= 3.0D-15, -6.9D-15, 1.2D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.070524 1 Au s 127 1.070524 2 Au s - 17 -0.969695 1 Au s 128 -0.969695 2 Au s - 88 0.806658 1 Au d 0 199 0.806658 2 Au d 0 - 15 -0.451215 1 Au s 126 -0.451215 2 Au s - 50 0.354581 1 Au pz 161 -0.354581 2 Au pz + 17 8.210247 1 Au s 128 -8.210247 2 Au s + 50 5.419404 1 Au pz 161 5.419404 2 Au pz + 16 -1.780333 1 Au s 127 1.780333 2 Au s + 88 1.333913 1 Au d 0 199 -1.333913 2 Au d 0 + 15 0.693010 1 Au s 126 -0.693010 2 Au s - Vector 88 Occ=0.000000D+00 E= 1.535368D-01 Symmetry=b2g - MO Center= -6.0D-13, -8.5D-13, 8.0D-13, r^2= 8.3D+00 + Vector 87 Occ=0.000000D+00 E= 1.410791D-01 Symmetry=a1g + MO Center= 2.2D-14, -1.8D-14, 2.0D-12, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.683791 1 Au d -2 197 0.683791 2 Au d -2 - 81 -0.206454 1 Au d -2 192 -0.206454 2 Au d -2 + 16 1.075336 1 Au s 127 1.075336 2 Au s + 17 -0.973058 1 Au s 128 -0.973058 2 Au s + 88 0.805735 1 Au d 0 199 0.805735 2 Au d 0 + 15 -0.453263 1 Au s 126 -0.453263 2 Au s + 50 0.357497 1 Au pz 161 -0.357497 2 Au pz + + Vector 88 Occ=0.000000D+00 E= 1.535419D-01 Symmetry=b1g + MO Center= -2.8D-15, 1.8D-15, 5.2D-15, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 0.683793 1 Au d 2 201 0.683793 2 Au d 2 + 85 -0.206460 1 Au d 2 196 -0.206460 2 Au d 2 + 75 -0.115227 1 Au d 2 186 -0.115227 2 Au d 2 + 80 -0.067371 1 Au d 2 191 -0.067371 2 Au d 2 + 65 0.051004 1 Au d 2 176 0.051004 2 Au d 2 + + Vector 89 Occ=0.000000D+00 E= 1.535419D-01 Symmetry=b2g + MO Center= -1.4D-15, -7.5D-16, 5.4D-15, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.683793 1 Au d -2 197 0.683793 2 Au d -2 + 81 -0.206460 1 Au d -2 192 -0.206460 2 Au d -2 71 -0.115227 1 Au d -2 182 -0.115227 2 Au d -2 - 76 -0.067372 1 Au d -2 187 -0.067372 2 Au d -2 + 76 -0.067371 1 Au d -2 187 -0.067371 2 Au d -2 61 0.051004 1 Au d -2 172 0.051004 2 Au d -2 - Vector 89 Occ=0.000000D+00 E= 1.535420D-01 Symmetry=b1g - MO Center= -6.1D-13, -5.0D-13, 5.0D-13, r^2= 8.3D+00 + Vector 90 Occ=0.000000D+00 E= 1.765503D-01 Symmetry=a2u + MO Center= -6.7D-14, -3.9D-14, -1.1D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 0.683783 1 Au d 2 201 0.683783 2 Au d 2 - 85 -0.206434 1 Au d 2 196 -0.206434 2 Au d 2 - 75 -0.115227 1 Au d 2 186 -0.115227 2 Au d 2 - 80 -0.067383 1 Au d 2 191 -0.067383 2 Au d 2 - 65 0.051006 1 Au d 2 176 0.051006 2 Au d 2 + 17 5.700005 1 Au s 128 -5.700005 2 Au s + 50 3.148898 1 Au pz 161 3.148898 2 Au pz + 88 1.835473 1 Au d 0 199 -1.835473 2 Au d 0 + 16 -1.118458 1 Au s 127 1.118458 2 Au s + 15 0.294366 1 Au s 126 -0.294366 2 Au s - Vector 90 Occ=0.000000D+00 E= 1.762192D-01 Symmetry=a2u - MO Center= -6.2D-15, 1.5D-14, -2.1D-12, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 1.949667D-01 Symmetry=eu + MO Center= -1.0D-14, -9.6D-15, 1.9D-11, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 5.691888 1 Au s 128 -5.691888 2 Au s - 50 3.142160 1 Au pz 161 3.142160 2 Au pz - 88 1.833252 1 Au d 0 199 -1.833252 2 Au d 0 - 16 -1.122684 1 Au s 127 1.122684 2 Au s - 15 0.295962 1 Au s 126 -0.295962 2 Au s + 89 -0.582247 1 Au d 1 200 0.582247 2 Au d 1 + 87 0.559075 1 Au d -1 198 -0.559075 2 Au d -1 + 48 -0.240757 1 Au px 159 -0.240757 2 Au px + 49 -0.231175 1 Au py 160 -0.231175 2 Au py + 84 0.175523 1 Au d 1 195 -0.175523 2 Au d 1 - Vector 91 Occ=0.000000D+00 E= 1.949629D-01 Symmetry=eu - MO Center= 4.6D-13, 6.5D-13, 3.3D-13, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 1.949667D-01 Symmetry=eu + MO Center= 1.2D-14, -1.3D-14, 1.3D-12, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.579749 1 Au d -1 198 -0.579749 2 Au d -1 - 89 0.561657 1 Au d 1 200 -0.561657 2 Au d 1 - 49 -0.239742 1 Au py 160 -0.239742 2 Au py - 48 0.232261 1 Au px 159 0.232261 2 Au px - 82 -0.174766 1 Au d -1 193 0.174766 2 Au d -1 + 87 0.582247 1 Au d -1 198 -0.582247 2 Au d -1 + 89 0.559075 1 Au d 1 200 -0.559075 2 Au d 1 + 49 -0.240757 1 Au py 160 -0.240757 2 Au py + 48 0.231175 1 Au px 159 0.231175 2 Au px + 82 -0.175523 1 Au d -1 193 0.175523 2 Au d -1 - Vector 92 Occ=0.000000D+00 E= 1.949629D-01 Symmetry=eu - MO Center= 7.7D-13, 3.3D-13, -3.6D-12, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 2.102413D-01 Symmetry=b2u + MO Center= -2.0D-14, -2.7D-14, -4.9D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.579749 1 Au d 1 200 0.579749 2 Au d 1 - 87 0.561657 1 Au d -1 198 -0.561657 2 Au d -1 - 48 -0.239742 1 Au px 159 -0.239742 2 Au px - 49 -0.232261 1 Au py 160 -0.232261 2 Au py - 84 0.174766 1 Au d 1 195 -0.174766 2 Au d 1 + 90 1.081899 1 Au d 2 201 -1.081899 2 Au d 2 + 85 -0.232301 1 Au d 2 196 0.232301 2 Au d 2 + 75 -0.101643 1 Au d 2 186 0.101643 2 Au d 2 + 80 -0.044204 1 Au d 2 191 0.044204 2 Au d 2 + 65 0.042934 1 Au d 2 176 -0.042934 2 Au d 2 - Vector 93 Occ=0.000000D+00 E= 2.102390D-01 Symmetry=b1u - MO Center= 2.6D-13, -1.0D-13, -7.7D-13, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 2.102413D-01 Symmetry=b1u + MO Center= -1.5D-13, 7.3D-14, -5.3D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 1.081897 1 Au d -2 197 -1.081897 2 Au d -2 - 81 -0.232297 1 Au d -2 192 0.232297 2 Au d -2 - 71 -0.101642 1 Au d -2 182 0.101642 2 Au d -2 + 86 1.081899 1 Au d -2 197 -1.081899 2 Au d -2 + 81 -0.232301 1 Au d -2 192 0.232301 2 Au d -2 + 71 -0.101643 1 Au d -2 182 0.101643 2 Au d -2 76 -0.044204 1 Au d -2 187 0.044204 2 Au d -2 - 61 0.042933 1 Au d -2 172 -0.042933 2 Au d -2 + 61 0.042934 1 Au d -2 172 -0.042934 2 Au d -2 - Vector 94 Occ=0.000000D+00 E= 2.102417D-01 Symmetry=b2u - MO Center= 4.9D-13, -2.2D-13, -7.7D-13, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 2.620887D-01 Symmetry=a1g + MO Center= -2.9D-14, 4.3D-14, -5.0D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 1.081884 1 Au d 2 201 -1.081884 2 Au d 2 - 85 -0.232274 1 Au d 2 196 0.232274 2 Au d 2 - 75 -0.101642 1 Au d 2 186 0.101642 2 Au d 2 - 80 -0.044217 1 Au d 2 191 0.044217 2 Au d 2 - 65 0.042935 1 Au d 2 176 -0.042935 2 Au d 2 + 16 2.323994 1 Au s 127 2.323994 2 Au s + 17 -1.296214 1 Au s 128 -1.296214 2 Au s + 15 -0.952124 1 Au s 126 -0.952124 2 Au s + 47 -0.821177 1 Au pz 158 0.821177 2 Au pz + 88 -0.589148 1 Au d 0 199 -0.589148 2 Au d 0 - Vector 95 Occ=0.000000D+00 E= 2.616590D-01 Symmetry=a1g - MO Center= 2.4D-14, -4.9D-14, -3.5D-13, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 2.660221D-01 Symmetry=eg + MO Center= 5.1D-14, 6.3D-14, -1.4D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.337285 1 Au s 127 2.337285 2 Au s - 17 -1.303083 1 Au s 128 -1.303083 2 Au s - 15 -0.957347 1 Au s 126 -0.957347 2 Au s - 47 -0.815927 1 Au pz 158 0.815927 2 Au pz - 88 -0.591337 1 Au d 0 199 -0.591337 2 Au d 0 + 87 1.619296 1 Au d -1 198 1.619296 2 Au d -1 + 49 1.554277 1 Au py 160 -1.554277 2 Au py + 89 -1.295180 1 Au d 1 200 -1.295180 2 Au d 1 + 48 1.243175 1 Au px 159 -1.243175 2 Au px + 82 -0.195914 1 Au d -1 193 -0.195914 2 Au d -1 - Vector 96 Occ=0.000000D+00 E= 2.660181D-01 Symmetry=eg - MO Center= -3.3D-14, 2.2D-14, -1.2D-11, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 2.660221D-01 Symmetry=eg + MO Center= 2.1D-14, 3.1D-14, -1.7D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 1.577014 1 Au d -1 198 1.577014 2 Au d -1 - 49 1.513655 1 Au py 160 -1.513655 2 Au py - 89 -1.346302 1 Au d 1 200 -1.346302 2 Au d 1 - 48 1.292211 1 Au px 159 -1.292211 2 Au px - 82 -0.190797 1 Au d -1 193 -0.190797 2 Au d -1 + 89 -1.619296 1 Au d 1 200 -1.619296 2 Au d 1 + 48 1.554277 1 Au px 159 -1.554277 2 Au px + 87 -1.295180 1 Au d -1 198 -1.295180 2 Au d -1 + 49 -1.243175 1 Au py 160 1.243175 2 Au py + 84 0.195914 1 Au d 1 195 0.195914 2 Au d 1 - Vector 97 Occ=0.000000D+00 E= 2.660181D-01 Symmetry=eg - MO Center= -9.4D-13, -9.9D-13, -2.2D-12, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 2.965506D-01 Symmetry=eu + MO Center= -1.9D-14, 4.7D-14, 1.7D-13, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -1.577014 1 Au d 1 200 -1.577014 2 Au d 1 - 48 1.513655 1 Au px 159 -1.513655 2 Au px - 87 -1.346302 1 Au d -1 198 -1.346302 2 Au d -1 - 49 -1.292211 1 Au py 160 1.292211 2 Au py - 84 0.190797 1 Au d 1 195 0.190797 2 Au d 1 + 46 1.392413 1 Au py 157 1.392413 2 Au py + 49 -0.837491 1 Au py 160 -0.837491 2 Au py + 45 -0.479773 1 Au px 156 -0.479773 2 Au px + 43 -0.365973 1 Au py 154 -0.365973 2 Au py + 48 0.288568 1 Au px 159 0.288568 2 Au px - Vector 98 Occ=0.000000D+00 E= 2.965515D-01 Symmetry=eu - MO Center= 2.0D-13, 2.7D-13, -6.2D-14, r^2= 6.8D+00 + Vector 99 Occ=0.000000D+00 E= 2.965506D-01 Symmetry=eu + MO Center= 1.4D-14, 8.5D-15, -7.2D-12, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.323316 1 Au px 156 1.323316 2 Au px - 48 -0.795943 1 Au px 159 -0.795943 2 Au px - 46 0.646324 1 Au py 157 0.646324 2 Au py - 49 -0.388749 1 Au py 160 -0.388749 2 Au py - 42 -0.347785 1 Au px 153 -0.347785 2 Au px + 45 1.392413 1 Au px 156 1.392413 2 Au px + 48 -0.837491 1 Au px 159 -0.837491 2 Au px + 46 0.479773 1 Au py 157 0.479773 2 Au py + 42 -0.365973 1 Au px 153 -0.365973 2 Au px + 49 -0.288568 1 Au py 160 -0.288568 2 Au py - Vector 99 Occ=0.000000D+00 E= 2.965515D-01 Symmetry=eu - MO Center= 1.8D-13, 4.8D-13, 3.2D-13, r^2= 6.8D+00 + Vector 100 Occ=0.000000D+00 E= 3.520489D-01 Symmetry=a1g + MO Center= 4.8D-15, -3.0D-14, 1.4D-13, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.323316 1 Au py 157 1.323316 2 Au py - 49 -0.795943 1 Au py 160 -0.795943 2 Au py - 45 -0.646324 1 Au px 156 -0.646324 2 Au px - 48 0.388749 1 Au px 159 0.388749 2 Au px - 43 -0.347785 1 Au py 154 -0.347785 2 Au py + 16 2.878367 1 Au s 127 2.878367 2 Au s + 50 -1.826238 1 Au pz 161 1.826238 2 Au pz + 47 1.528801 1 Au pz 158 -1.528801 2 Au pz + 17 -1.182414 1 Au s 88 -1.177186 1 Au d 0 + 128 -1.182414 2 Au s 199 -1.177186 2 Au d 0 - Vector 100 Occ=0.000000D+00 E= 3.525719D-01 Symmetry=a1g - MO Center= -1.6D-14, -2.3D-14, 6.3D-13, r^2= 7.2D+00 + Vector 101 Occ=0.000000D+00 E= 3.728958D-01 Symmetry=eg + MO Center= -7.6D-16, 8.5D-16, 7.1D-12, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.869664 1 Au s 127 2.869664 2 Au s - 50 -1.827314 1 Au pz 161 1.827314 2 Au pz - 47 1.532569 1 Au pz 158 -1.532569 2 Au pz - 17 -1.177796 1 Au s 88 -1.175610 1 Au d 0 - 128 -1.177796 2 Au s 199 -1.175610 2 Au d 0 + 48 1.773931 1 Au px 159 -1.773931 2 Au px + 49 -1.749996 1 Au py 160 1.749996 2 Au py + 45 -1.231644 1 Au px 156 1.231644 2 Au px + 46 1.215026 1 Au py 157 -1.215026 2 Au py + 89 -0.712307 1 Au d 1 200 -0.712307 2 Au d 1 - Vector 101 Occ=0.000000D+00 E= 3.728988D-01 Symmetry=eg - MO Center= 1.1D-13, 7.1D-14, -2.0D-14, r^2= 8.0D+00 + Vector 102 Occ=0.000000D+00 E= 3.728958D-01 Symmetry=eg + MO Center= 1.8D-15, 1.8D-16, -9.3D-14, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 1.769659 1 Au px 159 -1.769659 2 Au px - 49 -1.754355 1 Au py 160 1.754355 2 Au py - 45 -1.228631 1 Au px 156 1.228631 2 Au px - 46 1.218006 1 Au py 157 -1.218006 2 Au py - 89 -0.710606 1 Au d 1 200 -0.710606 2 Au d 1 + 49 1.773931 1 Au py 160 -1.773931 2 Au py + 48 1.749996 1 Au px 159 -1.749996 2 Au px + 46 -1.231644 1 Au py 157 1.231644 2 Au py + 45 -1.215026 1 Au px 156 1.215026 2 Au px + 87 0.712307 1 Au d -1 198 0.712307 2 Au d -1 - Vector 102 Occ=0.000000D+00 E= 3.728988D-01 Symmetry=eg - MO Center= -2.2D-13, 2.8D-13, -1.2D-11, r^2= 8.0D+00 + Vector 103 Occ=0.000000D+00 E= 4.545811D-01 Symmetry=a2u + MO Center= -1.3D-15, -6.7D-16, -1.1D-12, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 1.769659 1 Au py 160 -1.769659 2 Au py - 48 1.754355 1 Au px 159 -1.754355 2 Au px - 46 -1.228631 1 Au py 157 1.228631 2 Au py - 45 -1.218006 1 Au px 156 1.218006 2 Au px - 87 0.710606 1 Au d -1 198 0.710606 2 Au d -1 + 17 15.438627 1 Au s 128 -15.438627 2 Au s + 50 7.742642 1 Au pz 161 7.742642 2 Au pz + 16 -6.934420 1 Au s 127 6.934420 2 Au s + 15 2.043112 1 Au s 126 -2.043112 2 Au s + 88 2.014491 1 Au d 0 199 -2.014491 2 Au d 0 - Vector 103 Occ=0.000000D+00 E= 4.539239D-01 Symmetry=a2u - MO Center= -2.9D-15, -3.5D-15, -2.9D-12, r^2= 9.0D+00 + Vector 104 Occ=0.000000D+00 E= 5.195702D-01 Symmetry=a2u + MO Center= 3.0D-15, -2.1D-15, -4.7D-13, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 15.357343 1 Au s 128 -15.357343 2 Au s - 50 7.703423 1 Au pz 161 7.703423 2 Au pz - 16 -6.912650 1 Au s 127 6.912650 2 Au s - 15 2.038884 1 Au s 126 -2.038884 2 Au s - 88 1.998834 1 Au d 0 199 -1.998834 2 Au d 0 + 17 12.709525 1 Au s 128 -12.709525 2 Au s + 50 5.722815 1 Au pz 161 5.722815 2 Au pz + 16 -3.994504 1 Au s 127 3.994504 2 Au s + 88 2.292971 1 Au d 0 199 -2.292971 2 Au d 0 + 47 2.052730 1 Au pz 158 2.052730 2 Au pz - Vector 104 Occ=0.000000D+00 E= 5.212846D-01 Symmetry=a2u - MO Center= 1.7D-14, 6.8D-15, -1.8D-12, r^2= 7.4D+00 + Vector 105 Occ=0.000000D+00 E= 7.317143D-01 Symmetry=eu + MO Center= -1.2D-15, -4.9D-16, 4.0D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 12.807951 1 Au s 128 -12.807951 2 Au s - 50 5.774177 1 Au pz 161 5.774177 2 Au pz - 16 -4.030267 1 Au s 127 4.030267 2 Au s - 88 2.308028 1 Au d 0 199 -2.308028 2 Au d 0 - 47 2.051788 1 Au pz 158 2.051788 2 Au pz + 82 0.966659 1 Au d -1 193 -0.966659 2 Au d -1 + 87 -0.508313 1 Au d -1 198 0.508313 2 Au d -1 + 77 -0.480016 1 Au d -1 188 0.480016 2 Au d -1 + 46 -0.240491 1 Au py 157 -0.240491 2 Au py + 72 -0.194229 1 Au d -1 183 0.194229 2 Au d -1 - Vector 105 Occ=0.000000D+00 E= 7.317036D-01 Symmetry=eu - MO Center= 3.7D-12, -6.7D-13, -2.1D-11, r^2= 4.5D+00 + Vector 106 Occ=0.000000D+00 E= 7.317143D-01 Symmetry=eu + MO Center= 7.3D-15, -1.7D-15, 2.6D-13, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.934330 1 Au d 1 195 -0.934330 2 Au d 1 - 89 -0.491315 1 Au d 1 200 0.491315 2 Au d 1 - 79 -0.463963 1 Au d 1 190 0.463963 2 Au d 1 - 82 -0.274494 1 Au d -1 193 0.274494 2 Au d -1 - 45 0.232469 1 Au px 156 0.232469 2 Au px + 84 0.966659 1 Au d 1 195 -0.966659 2 Au d 1 + 89 -0.508313 1 Au d 1 200 0.508313 2 Au d 1 + 79 -0.480016 1 Au d 1 190 0.480016 2 Au d 1 + 45 0.240491 1 Au px 156 0.240491 2 Au px + 74 -0.194229 1 Au d 1 185 0.194229 2 Au d 1 - Vector 106 Occ=0.000000D+00 E= 7.317036D-01 Symmetry=eu - MO Center= -1.2D-14, -3.7D-14, 1.2D-13, r^2= 4.5D+00 + Vector 107 Occ=0.000000D+00 E= 7.422948D-01 Symmetry=b1g + MO Center= -3.3D-15, -1.1D-16, 6.3D-15, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 0.934330 1 Au d -1 193 -0.934330 2 Au d -1 - 87 -0.491315 1 Au d -1 198 0.491315 2 Au d -1 - 77 -0.463963 1 Au d -1 188 0.463963 2 Au d -1 - 84 0.274494 1 Au d 1 195 -0.274494 2 Au d 1 - 46 -0.232469 1 Au py 157 -0.232469 2 Au py + 85 1.092964 1 Au d 2 196 1.092964 2 Au d 2 + 80 -0.505743 1 Au d 2 191 -0.505743 2 Au d 2 + 90 -0.493242 1 Au d 2 201 -0.493242 2 Au d 2 + 75 -0.163631 1 Au d 2 186 -0.163631 2 Au d 2 + 110 0.148614 1 Au f 2 221 -0.148614 2 Au f 2 - Vector 107 Occ=0.000000D+00 E= 7.422851D-01 Symmetry=b2g - MO Center= -1.8D-13, -2.4D-13, 8.5D-13, r^2= 4.6D+00 + Vector 108 Occ=0.000000D+00 E= 7.422948D-01 Symmetry=b2g + MO Center= -2.6D-15, -1.8D-14, 5.2D-15, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 81 1.092958 1 Au d -2 192 1.092958 2 Au d -2 - 76 -0.505737 1 Au d -2 187 -0.505737 2 Au d -2 - 86 -0.493243 1 Au d -2 197 -0.493243 2 Au d -2 + 81 1.092964 1 Au d -2 192 1.092964 2 Au d -2 + 76 -0.505743 1 Au d -2 187 -0.505743 2 Au d -2 + 86 -0.493242 1 Au d -2 197 -0.493242 2 Au d -2 71 -0.163631 1 Au d -2 182 -0.163631 2 Au d -2 - 106 0.148629 1 Au f -2 217 -0.148629 2 Au f -2 + 106 0.148614 1 Au f -2 217 -0.148614 2 Au f -2 - Vector 108 Occ=0.000000D+00 E= 7.423190D-01 Symmetry=b1g - MO Center= -8.6D-12, 3.9D-12, 5.7D-13, r^2= 4.6D+00 + Vector 109 Occ=0.000000D+00 E= 8.148268D-01 Symmetry=a1g + MO Center= -2.5D-16, -8.5D-15, 1.3D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 1.092937 1 Au d 2 196 1.092937 2 Au d 2 - 80 -0.505710 1 Au d 2 191 -0.505710 2 Au d 2 - 90 -0.493246 1 Au d 2 201 -0.493246 2 Au d 2 - 75 -0.163650 1 Au d 2 186 -0.163650 2 Au d 2 - 110 0.148651 1 Au f 2 221 -0.148651 2 Au f 2 + 83 1.062874 1 Au d 0 194 1.062874 2 Au d 0 + 15 0.761661 1 Au s 126 0.761661 2 Au s + 88 -0.588232 1 Au d 0 199 -0.588232 2 Au d 0 + 78 -0.537971 1 Au d 0 189 -0.537971 2 Au d 0 + 16 -0.468320 1 Au s 127 -0.468320 2 Au s - Vector 109 Occ=0.000000D+00 E= 8.149704D-01 Symmetry=a1g - MO Center= 2.5D-14, 6.7D-15, 1.4D-12, r^2= 5.4D+00 + Vector 110 Occ=0.000000D+00 E= 8.180977D-01 Symmetry=b1u + MO Center= 3.3D-16, 8.8D-16, -5.0D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.062881 1 Au d 0 194 1.062881 2 Au d 0 - 15 0.762838 1 Au s 126 0.762838 2 Au s - 88 -0.588960 1 Au d 0 199 -0.588960 2 Au d 0 - 78 -0.537942 1 Au d 0 189 -0.537942 2 Au d 0 - 16 -0.468317 1 Au s 127 -0.468317 2 Au s - - Vector 110 Occ=0.000000D+00 E= 8.180904D-01 Symmetry=b1u - MO Center= 7.2D-14, 1.3D-13, -7.5D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 81 1.224832 1 Au d -2 192 -1.224832 2 Au d -2 - 86 -0.732911 1 Au d -2 197 0.732911 2 Au d -2 - 76 -0.530370 1 Au d -2 187 0.530370 2 Au d -2 - 71 -0.169270 1 Au d -2 182 0.169270 2 Au d -2 + 81 1.224831 1 Au d -2 192 -1.224831 2 Au d -2 + 86 -0.732909 1 Au d -2 197 0.732909 2 Au d -2 + 76 -0.530372 1 Au d -2 187 0.530372 2 Au d -2 + 71 -0.169269 1 Au d -2 182 0.169269 2 Au d -2 61 0.115100 1 Au d -2 172 -0.115100 2 Au d -2 - Vector 111 Occ=0.000000D+00 E= 8.181246D-01 Symmetry=b2u - MO Center= -1.9D-13, -1.4D-13, -2.2D-14, r^2= 5.6D+00 + Vector 111 Occ=0.000000D+00 E= 8.180977D-01 Symmetry=b2u + MO Center= -5.9D-16, 1.2D-16, -6.2D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 1.224809 1 Au d 2 196 -1.224809 2 Au d 2 - 90 -0.732923 1 Au d 2 201 0.732923 2 Au d 2 - 80 -0.530339 1 Au d 2 191 0.530339 2 Au d 2 - 75 -0.169291 1 Au d 2 186 0.169291 2 Au d 2 - 65 0.115101 1 Au d 2 176 -0.115101 2 Au d 2 + 85 1.224831 1 Au d 2 196 -1.224831 2 Au d 2 + 90 -0.732909 1 Au d 2 201 0.732909 2 Au d 2 + 80 -0.530372 1 Au d 2 191 0.530372 2 Au d 2 + 75 -0.169269 1 Au d 2 186 0.169269 2 Au d 2 + 65 0.115100 1 Au d 2 176 -0.115100 2 Au d 2 - Vector 112 Occ=0.000000D+00 E= 8.760338D-01 Symmetry=a2u - MO Center= -3.6D-15, -6.8D-17, -1.0D-12, r^2= 5.4D+00 + Vector 112 Occ=0.000000D+00 E= 8.761153D-01 Symmetry=a2u + MO Center= -2.7D-15, 1.6D-15, -1.5D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 2.114212 1 Au pz 158 2.114212 2 Au pz - 83 1.926864 1 Au d 0 194 -1.926864 2 Au d 0 - 16 1.199145 1 Au s 127 -1.199145 2 Au s - 17 0.827001 1 Au s 128 -0.827001 2 Au s - 15 -0.636646 1 Au s 126 0.636646 2 Au s + 47 2.115637 1 Au pz 158 2.115637 2 Au pz + 83 1.926975 1 Au d 0 194 -1.926975 2 Au d 0 + 16 1.201135 1 Au s 127 -1.201135 2 Au s + 17 0.818206 1 Au s 128 -0.818206 2 Au s + 15 -0.635446 1 Au s 126 0.635446 2 Au s - Vector 113 Occ=0.000000D+00 E= 8.789523D-01 Symmetry=eg - MO Center= -8.4D-14, -8.1D-14, -2.0D-11, r^2= 5.9D+00 + Vector 113 Occ=0.000000D+00 E= 8.789554D-01 Symmetry=eg + MO Center= 1.0D-14, 1.4D-13, 4.7D-13, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 1.183522 1 Au d 1 195 1.183522 2 Au d 1 - 89 -1.160200 1 Au d 1 200 -1.160200 2 Au d 1 - 48 1.139812 1 Au px 159 -1.139812 2 Au px - 82 -0.622282 1 Au d -1 193 -0.622282 2 Au d -1 - 87 0.610020 1 Au d -1 198 0.610020 2 Au d -1 + 82 -1.246498 1 Au d -1 193 -1.246498 2 Au d -1 + 87 1.221933 1 Au d -1 198 1.221933 2 Au d -1 + 49 1.200475 1 Au py 160 -1.200475 2 Au py + 84 -0.483955 1 Au d 1 195 -0.483955 2 Au d 1 + 77 0.478358 1 Au d -1 188 0.478358 2 Au d -1 - Vector 114 Occ=0.000000D+00 E= 8.789523D-01 Symmetry=eg - MO Center= 5.0D-13, 1.3D-12, -3.7D-11, r^2= 5.9D+00 + Vector 114 Occ=0.000000D+00 E= 8.789554D-01 Symmetry=eg + MO Center= -7.3D-15, 3.2D-14, -1.7D-12, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 -1.183522 1 Au d -1 193 -1.183522 2 Au d -1 - 87 1.160200 1 Au d -1 198 1.160200 2 Au d -1 - 49 1.139812 1 Au py 160 -1.139812 2 Au py - 84 -0.622282 1 Au d 1 195 -0.622282 2 Au d 1 - 89 0.610020 1 Au d 1 200 0.610020 2 Au d 1 + 84 1.246498 1 Au d 1 195 1.246498 2 Au d 1 + 89 -1.221933 1 Au d 1 200 -1.221933 2 Au d 1 + 48 1.200475 1 Au px 159 -1.200475 2 Au px + 82 -0.483955 1 Au d -1 193 -0.483955 2 Au d -1 + 79 -0.478358 1 Au d 1 190 -0.478358 2 Au d 1 - Vector 115 Occ=0.000000D+00 E= 8.978865D-01 Symmetry=b1g - MO Center= -7.1D-14, 5.2D-14, 3.4D-14, r^2= 3.7D+00 + Vector 115 Occ=0.000000D+00 E= 8.979050D-01 Symmetry=b1g + MO Center= -8.0D-15, 4.0D-15, 2.2D-14, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 0.637919 1 Au f 2 221 -0.637919 2 Au f 2 - 85 -0.319642 1 Au d 2 196 -0.319642 2 Au d 2 - 80 0.137289 1 Au d 2 191 0.137289 2 Au d 2 - 90 0.105489 1 Au d 2 201 0.105489 2 Au d 2 - 96 -0.064195 1 Au f 2 207 0.064195 2 Au f 2 + 110 0.637925 1 Au f 2 221 -0.637925 2 Au f 2 + 85 -0.319587 1 Au d 2 196 -0.319587 2 Au d 2 + 80 0.137270 1 Au d 2 191 0.137270 2 Au d 2 + 90 0.105463 1 Au d 2 201 0.105463 2 Au d 2 + 96 -0.064197 1 Au f 2 207 0.064197 2 Au f 2 - Vector 116 Occ=0.000000D+00 E= 8.978942D-01 Symmetry=b2g - MO Center= -9.3D-15, -1.2D-14, 8.4D-14, r^2= 3.7D+00 + Vector 116 Occ=0.000000D+00 E= 8.979050D-01 Symmetry=b2g + MO Center= -1.9D-16, 2.6D-14, -2.4D-14, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.637921 1 Au f -2 217 -0.637921 2 Au f -2 - 81 -0.319610 1 Au d -2 192 -0.319610 2 Au d -2 - 76 0.137279 1 Au d -2 187 0.137279 2 Au d -2 - 86 0.105473 1 Au d -2 197 0.105473 2 Au d -2 + 106 0.637925 1 Au f -2 217 -0.637925 2 Au f -2 + 81 -0.319587 1 Au d -2 192 -0.319587 2 Au d -2 + 76 0.137270 1 Au d -2 187 0.137270 2 Au d -2 + 86 0.105463 1 Au d -2 197 0.105463 2 Au d -2 92 -0.064197 1 Au f -2 203 0.064197 2 Au f -2 - Vector 117 Occ=0.000000D+00 E= 9.294462D-01 Symmetry=eu - MO Center= -9.5D-17, 6.7D-14, -1.2D-12, r^2= 4.2D+00 + Vector 117 Occ=0.000000D+00 E= 9.294499D-01 Symmetry=eu + MO Center= -5.1D-16, -5.3D-15, 1.0D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 0.612617 1 Au f -1 218 0.612617 2 Au f -1 - 82 -0.497626 1 Au d -1 193 0.497626 2 Au d -1 - 87 0.318204 1 Au d -1 198 -0.318204 2 Au d -1 - 46 -0.254222 1 Au py 157 -0.254222 2 Au py - 77 0.198048 1 Au d -1 188 -0.198048 2 Au d -1 + 107 0.609589 1 Au f -1 218 0.609589 2 Au f -1 + 82 -0.495142 1 Au d -1 193 0.495142 2 Au d -1 + 87 0.316618 1 Au d -1 198 -0.316618 2 Au d -1 + 46 -0.253024 1 Au py 157 -0.253024 2 Au py + 77 0.197060 1 Au d -1 188 -0.197060 2 Au d -1 - Vector 118 Occ=0.000000D+00 E= 9.294462D-01 Symmetry=eu - MO Center= 1.9D-12, 5.6D-14, 4.2D-11, r^2= 4.2D+00 + Vector 118 Occ=0.000000D+00 E= 9.294499D-01 Symmetry=eu + MO Center= -2.7D-13, 3.3D-14, -3.9D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 0.612617 1 Au f 1 220 0.612617 2 Au f 1 - 84 -0.497626 1 Au d 1 195 0.497626 2 Au d 1 - 89 0.318204 1 Au d 1 200 -0.318204 2 Au d 1 - 45 0.254222 1 Au px 156 0.254222 2 Au px - 79 0.198048 1 Au d 1 190 -0.198048 2 Au d 1 + 109 0.609589 1 Au f 1 220 0.609589 2 Au f 1 + 84 -0.495142 1 Au d 1 195 0.495142 2 Au d 1 + 89 0.316618 1 Au d 1 200 -0.316618 2 Au d 1 + 45 0.253024 1 Au px 156 0.253024 2 Au px + 79 0.197060 1 Au d 1 190 -0.197060 2 Au d 1 - Vector 119 Occ=0.000000D+00 E= 9.660000D-01 Symmetry=eu - MO Center= 3.1D-12, -1.5D-12, 7.3D-13, r^2= 3.2D+00 + Vector 119 Occ=0.000000D+00 E= 9.660155D-01 Symmetry=eu + MO Center= 2.8D-17, 2.3D-17, 1.1D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.634744 1 Au f 3 222 0.634744 2 Au f 3 - 105 0.237211 1 Au f -3 216 0.237211 2 Au f -3 - 97 -0.065661 1 Au f 3 208 -0.065661 2 Au f 3 - 104 0.043027 1 Au f 3 215 0.043027 2 Au f 3 + 105 0.676070 1 Au f -3 216 0.676070 2 Au f -3 + 91 -0.069937 1 Au f -3 202 -0.069937 2 Au f -3 + 98 0.045831 1 Au f -3 111 0.045799 1 Au f 3 + 209 0.045831 2 Au f -3 222 0.045799 2 Au f 3 - Vector 120 Occ=0.000000D+00 E= 9.660000D-01 Symmetry=eu - MO Center= 3.1D-14, 5.2D-14, 1.1D-12, r^2= 3.2D+00 + Vector 120 Occ=0.000000D+00 E= 9.660155D-01 Symmetry=eu + MO Center= -2.3D-16, -1.1D-15, 1.2D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.634744 1 Au f -3 216 0.634744 2 Au f -3 - 111 -0.237211 1 Au f 3 222 -0.237211 2 Au f 3 - 91 -0.065661 1 Au f -3 202 -0.065661 2 Au f -3 - 98 0.043027 1 Au f -3 209 0.043027 2 Au f -3 + 111 0.676070 1 Au f 3 222 0.676070 2 Au f 3 + 97 -0.069937 1 Au f 3 208 -0.069937 2 Au f 3 + 104 0.045831 1 Au f 3 105 -0.045799 1 Au f -3 + 215 0.045831 2 Au f 3 216 -0.045799 2 Au f -3 - Vector 121 Occ=0.000000D+00 E= 1.002555D+00 Symmetry=eg - MO Center= -1.9D-14, -6.2D-15, -7.3D-13, r^2= 3.2D+00 + Vector 121 Occ=0.000000D+00 E= 1.002571D+00 Symmetry=eg + MO Center= 2.8D-12, 1.2D-11, -9.6D-13, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.639825 1 Au f 3 222 -0.639825 2 Au f 3 - 105 0.238550 1 Au f -3 216 -0.238550 2 Au f -3 - 97 -0.068614 1 Au f 3 208 0.068614 2 Au f 3 - 104 0.051343 1 Au f 3 215 -0.051343 2 Au f 3 - 91 -0.025582 1 Au f -3 202 0.025582 2 Au f -3 + 105 0.681264 1 Au f -3 216 -0.681264 2 Au f -3 + 91 -0.073059 1 Au f -3 202 0.073059 2 Au f -3 + 98 0.054670 1 Au f -3 209 -0.054670 2 Au f -3 + 111 0.046472 1 Au f 3 222 -0.046472 2 Au f 3 - Vector 122 Occ=0.000000D+00 E= 1.002555D+00 Symmetry=eg - MO Center= 2.1D-14, 1.4D-14, -1.1D-12, r^2= 3.2D+00 + Vector 122 Occ=0.000000D+00 E= 1.002571D+00 Symmetry=eg + MO Center= -1.1D-13, 2.3D-14, -1.2D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.639825 1 Au f -3 216 -0.639825 2 Au f -3 - 111 -0.238550 1 Au f 3 222 0.238550 2 Au f 3 - 91 -0.068614 1 Au f -3 202 0.068614 2 Au f -3 - 98 0.051343 1 Au f -3 209 -0.051343 2 Au f -3 - 97 0.025582 1 Au f 3 208 -0.025582 2 Au f 3 + 111 0.681264 1 Au f 3 222 -0.681264 2 Au f 3 + 97 -0.073059 1 Au f 3 208 0.073059 2 Au f 3 + 104 0.054670 1 Au f 3 215 -0.054670 2 Au f 3 + 105 -0.046472 1 Au f -3 216 0.046472 2 Au f -3 - Vector 123 Occ=0.000000D+00 E= 1.018199D+00 Symmetry=a1g - MO Center= -2.8D-16, 9.0D-15, -4.9D-13, r^2= 3.5D+00 + Vector 123 Occ=0.000000D+00 E= 1.018442D+00 Symmetry=a1g + MO Center= 4.2D-14, -2.8D-14, 3.6D-13, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.403729 1 Au s 127 2.403729 2 Au s - 15 -1.582651 1 Au s 126 -1.582651 2 Au s - 47 1.095278 1 Au pz 158 -1.095278 2 Au pz - 50 -1.001637 1 Au pz 161 1.001637 2 Au pz - 17 -0.890627 1 Au s 128 -0.890627 2 Au s + 16 2.406619 1 Au s 127 2.406619 2 Au s + 15 -1.585045 1 Au s 126 -1.585045 2 Au s + 47 1.093863 1 Au pz 158 -1.093863 2 Au pz + 50 -1.001500 1 Au pz 161 1.001500 2 Au pz + 17 -0.891724 1 Au s 128 -0.891724 2 Au s - Vector 124 Occ=0.000000D+00 E= 1.103563D+00 Symmetry=b2u - MO Center= 5.2D-14, -5.5D-14, -2.1D-13, r^2= 3.0D+00 + Vector 124 Occ=0.000000D+00 E= 1.103579D+00 Symmetry=b2u + MO Center= 2.5D-12, -9.2D-12, -2.2D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 0.704408 1 Au f 2 221 0.704408 2 Au f 2 - 85 0.197227 1 Au d 2 196 -0.197227 2 Au d 2 - 96 -0.081206 1 Au f 2 207 -0.081206 2 Au f 2 - 80 -0.079026 1 Au d 2 191 0.079026 2 Au d 2 - 103 0.076979 1 Au f 2 214 0.076979 2 Au f 2 + 110 0.704409 1 Au f 2 221 0.704409 2 Au f 2 + 85 0.197180 1 Au d 2 196 -0.197180 2 Au d 2 + 96 -0.081208 1 Au f 2 207 -0.081208 2 Au f 2 + 80 -0.079010 1 Au d 2 191 0.079010 2 Au d 2 + 103 0.076984 1 Au f 2 214 0.076984 2 Au f 2 - Vector 125 Occ=0.000000D+00 E= 1.103566D+00 Symmetry=b1u - MO Center= 7.5D-15, 1.8D-14, -2.0D-13, r^2= 3.0D+00 + Vector 125 Occ=0.000000D+00 E= 1.103579D+00 Symmetry=b1u + MO Center= -4.4D-12, 1.6D-13, 2.4D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.704409 1 Au f -2 217 0.704409 2 Au f -2 - 81 0.197173 1 Au d -2 192 -0.197173 2 Au d -2 + 81 0.197180 1 Au d -2 192 -0.197180 2 Au d -2 92 -0.081208 1 Au f -2 203 -0.081208 2 Au f -2 - 76 -0.079008 1 Au d -2 187 0.079008 2 Au d -2 - 99 0.076985 1 Au f -2 210 0.076985 2 Au f -2 + 76 -0.079010 1 Au d -2 187 0.079010 2 Au d -2 + 99 0.076984 1 Au f -2 210 0.076984 2 Au f -2 - Vector 126 Occ=0.000000D+00 E= 1.209050D+00 Symmetry=a1g - MO Center= 5.7D-16, -1.3D-15, 3.2D-12, r^2= 5.7D+00 + Vector 126 Occ=0.000000D+00 E= 1.208842D+00 Symmetry=a1g + MO Center= -3.4D-14, -3.1D-14, -4.2D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 5.593960 1 Au s 126 5.593960 2 Au s - 16 -4.744577 1 Au s 127 -4.744577 2 Au s - 14 -3.101855 1 Au s 125 -3.101855 2 Au s - 17 1.521859 1 Au s 128 1.521859 2 Au s - 44 -0.675121 1 Au pz 155 0.675121 2 Au pz + 15 5.592633 1 Au s 126 5.592633 2 Au s + 16 -4.741728 1 Au s 127 -4.741728 2 Au s + 14 -3.101452 1 Au s 125 -3.101452 2 Au s + 17 1.520853 1 Au s 128 1.520853 2 Au s + 44 -0.676048 1 Au pz 155 0.676048 2 Au pz - Vector 127 Occ=0.000000D+00 E= 1.366874D+00 Symmetry=eg - MO Center= -1.9D-15, -1.8D-15, -8.0D-14, r^2= 3.1D+00 + Vector 127 Occ=0.000000D+00 E= 1.366882D+00 Symmetry=eg + MO Center= -9.6D-17, 1.7D-16, -6.3D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.738666 1 Au px 153 -0.738666 2 Au px - 84 -0.708844 1 Au d 1 109 -0.709810 1 Au f 1 - 195 -0.708844 2 Au d 1 220 0.709810 2 Au f 1 - 39 -0.473314 1 Au px 150 0.473314 2 Au px - 48 0.330799 1 Au px 159 -0.330799 2 Au px + 43 0.753993 1 Au py 154 -0.753993 2 Au py + 82 0.723311 1 Au d -1 107 0.724297 1 Au f -1 + 193 0.723311 2 Au d -1 218 -0.724297 2 Au f -1 + 40 -0.483116 1 Au py 151 0.483116 2 Au py + 49 0.337640 1 Au py 160 -0.337640 2 Au py - Vector 128 Occ=0.000000D+00 E= 1.366874D+00 Symmetry=eg - MO Center= -3.2D-15, 1.9D-14, 2.1D-12, r^2= 3.1D+00 + Vector 128 Occ=0.000000D+00 E= 1.366882D+00 Symmetry=eg + MO Center= 4.7D-15, -2.5D-15, -6.0D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.738666 1 Au py 154 -0.738666 2 Au py - 82 0.708844 1 Au d -1 107 0.709810 1 Au f -1 - 193 0.708844 2 Au d -1 218 -0.709810 2 Au f -1 - 40 -0.473314 1 Au py 151 0.473314 2 Au py - 49 0.330799 1 Au py 160 -0.330799 2 Au py + 42 0.753993 1 Au px 153 -0.753993 2 Au px + 84 -0.723311 1 Au d 1 109 -0.724297 1 Au f 1 + 195 -0.723311 2 Au d 1 220 0.724297 2 Au f 1 + 39 -0.483116 1 Au px 150 0.483116 2 Au px + 48 0.337640 1 Au px 159 -0.337640 2 Au px - Vector 129 Occ=0.000000D+00 E= 1.422158D+00 Symmetry=a2u - MO Center= -3.2D-16, 4.1D-16, 1.2D-13, r^2= 4.8D+00 + Vector 129 Occ=0.000000D+00 E= 1.421797D+00 Symmetry=a2u + MO Center= 7.6D-16, 7.8D-17, -2.2D-13, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 12.980291 1 Au s 128 -12.980291 2 Au s - 16 -8.297248 1 Au s 127 8.297248 2 Au s - 15 6.514014 1 Au s 126 -6.514014 2 Au s - 50 5.731716 1 Au pz 161 5.731716 2 Au pz - 14 -3.184498 1 Au s 125 3.184498 2 Au s + 17 12.924219 1 Au s 128 -12.924219 2 Au s + 16 -8.289411 1 Au s 127 8.289411 2 Au s + 15 6.513641 1 Au s 126 -6.513641 2 Au s + 50 5.710493 1 Au pz 161 5.710493 2 Au pz + 14 -3.183120 1 Au s 125 3.183120 2 Au s - Vector 130 Occ=0.000000D+00 E= 1.483493D+00 Symmetry=eu - MO Center= 1.3D-14, -3.5D-16, 3.2D-15, r^2= 4.0D+00 + Vector 130 Occ=0.000000D+00 E= 1.483477D+00 Symmetry=eu + MO Center= -2.6D-17, 4.2D-16, -5.0D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.255536 1 Au px 153 2.255536 2 Au px - 45 -1.638697 1 Au px 156 -1.638697 2 Au px - 39 -1.240124 1 Au px 150 -1.240124 2 Au px - 43 0.554799 1 Au py 154 0.554799 2 Au py - 48 0.515325 1 Au px 159 0.515325 2 Au px + 43 2.317607 1 Au py 154 2.317607 2 Au py + 46 -1.683768 1 Au py 157 -1.683768 2 Au py + 40 -1.274264 1 Au py 151 -1.274264 2 Au py + 49 0.529493 1 Au py 160 0.529493 2 Au py + 34 0.211485 1 Au py 145 0.211485 2 Au py - Vector 131 Occ=0.000000D+00 E= 1.483493D+00 Symmetry=eu - MO Center= -3.1D-13, -2.3D-12, 3.3D-11, r^2= 4.0D+00 + Vector 131 Occ=0.000000D+00 E= 1.483477D+00 Symmetry=eu + MO Center= 1.3D-13, 8.5D-15, 1.3D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 2.255536 1 Au py 154 2.255536 2 Au py - 46 -1.638697 1 Au py 157 -1.638697 2 Au py - 40 -1.240124 1 Au py 151 -1.240124 2 Au py - 42 -0.554799 1 Au px 153 -0.554799 2 Au px - 49 0.515325 1 Au py 160 0.515325 2 Au py + 42 2.317607 1 Au px 153 2.317607 2 Au px + 45 -1.683768 1 Au px 156 -1.683768 2 Au px + 39 -1.274264 1 Au px 150 -1.274264 2 Au px + 48 0.529493 1 Au px 159 0.529493 2 Au px + 33 0.211485 1 Au px 144 0.211485 2 Au px - Vector 132 Occ=0.000000D+00 E= 1.563368D+00 Symmetry=a2u - MO Center= -1.0D-16, -5.1D-17, -3.8D-14, r^2= 4.5D+00 + Vector 132 Occ=0.000000D+00 E= 1.564790D+00 Symmetry=a2u + MO Center= -2.1D-16, -8.8D-17, 2.6D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.934536 1 Au s 128 -4.934536 2 Au s - 47 3.659228 1 Au pz 158 3.659228 2 Au pz - 44 -2.829648 1 Au pz 155 -2.829648 2 Au pz - 50 1.737291 1 Au pz 161 1.737291 2 Au pz - 41 1.342405 1 Au pz 152 1.342405 2 Au pz + 17 5.091775 1 Au s 128 -5.091775 2 Au s + 47 3.679439 1 Au pz 158 3.679439 2 Au pz + 44 -2.834389 1 Au pz 155 -2.834389 2 Au pz + 50 1.809739 1 Au pz 161 1.809739 2 Au pz + 41 1.343161 1 Au pz 152 1.343161 2 Au pz - Vector 133 Occ=0.000000D+00 E= 1.572604D+00 Symmetry=eg - MO Center= -3.4D-16, 4.0D-15, 1.9D-13, r^2= 3.9D+00 + Vector 133 Occ=0.000000D+00 E= 1.572589D+00 Symmetry=eg + MO Center= 2.3D-17, 6.6D-17, -5.2D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 2.374196 1 Au py 154 -2.374196 2 Au py - 46 -2.172734 1 Au py 157 2.172734 2 Au py - 40 -1.209138 1 Au py 151 1.209138 2 Au py - 49 1.193705 1 Au py 160 -1.193705 2 Au py - 82 -0.602702 1 Au d -1 193 -0.602702 2 Au d -1 + 43 2.333118 1 Au py 154 -2.333118 2 Au py + 46 -2.135141 1 Au py 157 2.135141 2 Au py + 40 -1.188224 1 Au py 151 1.188224 2 Au py + 49 1.172993 1 Au py 160 -1.172993 2 Au py + 82 -0.592334 1 Au d -1 193 -0.592334 2 Au d -1 - Vector 134 Occ=0.000000D+00 E= 1.572604D+00 Symmetry=eg - MO Center= 1.1D-16, -9.3D-16, 2.0D-14, r^2= 3.9D+00 + Vector 134 Occ=0.000000D+00 E= 1.572589D+00 Symmetry=eg + MO Center= 7.9D-15, -1.8D-14, 2.3D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.374196 1 Au px 153 -2.374196 2 Au px - 45 -2.172734 1 Au px 156 2.172734 2 Au px - 39 -1.209138 1 Au px 150 1.209138 2 Au px - 48 1.193705 1 Au px 159 -1.193705 2 Au px - 84 0.602702 1 Au d 1 195 0.602702 2 Au d 1 + 42 2.333118 1 Au px 153 -2.333118 2 Au px + 45 -2.135141 1 Au px 156 2.135141 2 Au px + 39 -1.188224 1 Au px 150 1.188224 2 Au px + 48 1.172993 1 Au px 159 -1.172993 2 Au px + 84 0.592334 1 Au d 1 195 0.592334 2 Au d 1 - Vector 135 Occ=0.000000D+00 E= 1.721601D+00 Symmetry=a1g - MO Center= -9.3D-17, -3.5D-17, -1.2D-12, r^2= 3.0D+00 + Vector 135 Occ=0.000000D+00 E= 1.722017D+00 Symmetry=a1g + MO Center= 4.2D-15, -2.9D-15, -1.7D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 2.456458 1 Au pz 155 -2.456458 2 Au pz - 15 2.052170 1 Au s 126 2.052170 2 Au s - 47 -1.849445 1 Au pz 158 1.849445 2 Au pz - 16 -1.623861 1 Au s 127 -1.623861 2 Au s - 41 -1.245468 1 Au pz 152 1.245468 2 Au pz + 44 2.456942 1 Au pz 155 -2.456942 2 Au pz + 15 2.054552 1 Au s 126 2.054552 2 Au s + 47 -1.850618 1 Au pz 158 1.850618 2 Au pz + 16 -1.627994 1 Au s 127 -1.627994 2 Au s + 41 -1.245914 1 Au pz 152 1.245914 2 Au pz - Vector 136 Occ=0.000000D+00 E= 1.869064D+00 Symmetry=a2u - MO Center= -7.7D-16, 2.2D-17, -7.5D-13, r^2= 4.0D+00 + Vector 136 Occ=0.000000D+00 E= 1.869301D+00 Symmetry=a2u + MO Center= 4.4D-17, -3.6D-17, -2.4D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 10.134969 1 Au s 127 -10.134969 2 Au s - 15 -7.689352 1 Au s 126 7.689352 2 Au s - 47 5.649272 1 Au pz 158 5.649272 2 Au pz - 17 -4.664985 1 Au s 128 4.664985 2 Au s - 83 3.373611 1 Au d 0 194 -3.373611 2 Au d 0 + 16 10.140619 1 Au s 127 -10.140619 2 Au s + 15 -7.691333 1 Au s 126 7.691333 2 Au s + 47 5.640289 1 Au pz 158 5.640289 2 Au pz + 17 -4.688068 1 Au s 128 4.688068 2 Au s + 83 3.371746 1 Au d 0 194 -3.371746 2 Au d 0 - Vector 137 Occ=0.000000D+00 E= 2.876222D+00 Symmetry=b1g - MO Center= 1.4D-15, 9.4D-15, 6.1D-13, r^2= 2.3D+00 + Vector 137 Occ=0.000000D+00 E= 2.876301D+00 Symmetry=b1g + MO Center= 1.0D-16, -2.7D-16, 4.4D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.849214 1 Au f 2 214 -0.849214 2 Au f 2 - 110 -0.431169 1 Au f 2 221 0.431169 2 Au f 2 + 110 -0.431172 1 Au f 2 221 0.431172 2 Au f 2 96 -0.239262 1 Au f 2 207 0.239262 2 Au f 2 - 80 0.076233 1 Au d 2 191 0.076233 2 Au d 2 - 75 -0.075213 1 Au d 2 186 -0.075213 2 Au d 2 + 80 0.076238 1 Au d 2 191 0.076238 2 Au d 2 + 75 -0.075214 1 Au d 2 186 -0.075214 2 Au d 2 - Vector 138 Occ=0.000000D+00 E= 2.876293D+00 Symmetry=b2g - MO Center= -6.5D-15, 2.6D-14, 3.1D-13, r^2= 2.3D+00 + Vector 138 Occ=0.000000D+00 E= 2.876301D+00 Symmetry=b2g + MO Center= -7.0D-16, -2.2D-16, 8.6D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.849211 1 Au f -2 210 -0.849211 2 Au f -2 - 106 -0.431171 1 Au f -2 217 0.431171 2 Au f -2 - 92 -0.239261 1 Au f -2 203 0.239261 2 Au f -2 - 76 0.076294 1 Au d -2 187 0.076294 2 Au d -2 - 71 -0.075262 1 Au d -2 182 -0.075262 2 Au d -2 + 99 0.849214 1 Au f -2 210 -0.849214 2 Au f -2 + 106 -0.431173 1 Au f -2 217 0.431173 2 Au f -2 + 92 -0.239262 1 Au f -2 203 0.239262 2 Au f -2 + 76 0.076238 1 Au d -2 187 0.076238 2 Au d -2 + 71 -0.075214 1 Au d -2 182 -0.075214 2 Au d -2 - Vector 139 Occ=0.000000D+00 E= 2.922297D+00 Symmetry=eu - MO Center= -7.6D-16, 8.0D-16, 2.9D-12, r^2= 2.4D+00 + Vector 139 Occ=0.000000D+00 E= 2.922328D+00 Symmetry=eu + MO Center= 1.3D-15, 3.2D-15, 2.1D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.804688 1 Au f 3 215 0.804688 2 Au f 3 - 111 -0.443731 1 Au f 3 222 -0.443731 2 Au f 3 - 98 0.300204 1 Au f -3 209 0.300204 2 Au f -3 - 97 -0.224124 1 Au f 3 208 -0.224124 2 Au f 3 - 105 -0.165542 1 Au f -3 216 -0.165542 2 Au f -3 + 98 0.856881 1 Au f -3 209 0.856881 2 Au f -3 + 105 -0.472514 1 Au f -3 216 -0.472514 2 Au f -3 + 91 -0.238661 1 Au f -3 202 -0.238661 2 Au f -3 + 104 0.058311 1 Au f 3 215 0.058311 2 Au f 3 + 111 -0.032154 1 Au f 3 222 -0.032154 2 Au f 3 - Vector 140 Occ=0.000000D+00 E= 2.922297D+00 Symmetry=eu - MO Center= -3.2D-15, 6.2D-15, 1.9D-12, r^2= 2.4D+00 + Vector 140 Occ=0.000000D+00 E= 2.922328D+00 Symmetry=eu + MO Center= -2.4D-14, -1.6D-13, 2.6D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.804688 1 Au f -3 209 0.804688 2 Au f -3 - 105 -0.443731 1 Au f -3 216 -0.443731 2 Au f -3 - 104 -0.300204 1 Au f 3 215 -0.300204 2 Au f 3 - 91 -0.224124 1 Au f -3 202 -0.224124 2 Au f -3 - 111 0.165542 1 Au f 3 222 0.165542 2 Au f 3 + 104 0.856881 1 Au f 3 215 0.856881 2 Au f 3 + 111 -0.472514 1 Au f 3 222 -0.472514 2 Au f 3 + 97 -0.238661 1 Au f 3 208 -0.238661 2 Au f 3 + 98 -0.058311 1 Au f -3 209 -0.058311 2 Au f -3 + 105 0.032154 1 Au f -3 216 0.032154 2 Au f -3 - Vector 141 Occ=0.000000D+00 E= 2.943206D+00 Symmetry=eu - MO Center= 1.1D-16, -2.0D-15, 3.9D-13, r^2= 2.6D+00 + Vector 141 Occ=0.000000D+00 E= 2.943171D+00 Symmetry=eu + MO Center= -3.9D-17, 4.7D-16, 3.9D-13, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.813229 1 Au f -1 211 0.813229 2 Au f -1 - 107 -0.430353 1 Au f -1 218 -0.430353 2 Au f -1 - 77 -0.367637 1 Au d -1 188 0.367637 2 Au d -1 - 72 0.299166 1 Au d -1 183 -0.299166 2 Au d -1 - 82 0.276520 1 Au d -1 193 -0.276520 2 Au d -1 + 100 0.821887 1 Au f -1 211 0.821887 2 Au f -1 + 107 -0.434934 1 Au f -1 218 -0.434934 2 Au f -1 + 77 -0.371645 1 Au d -1 188 0.371645 2 Au d -1 + 72 0.302431 1 Au d -1 183 -0.302431 2 Au d -1 + 82 0.279514 1 Au d -1 193 -0.279514 2 Au d -1 - Vector 142 Occ=0.000000D+00 E= 2.943206D+00 Symmetry=eu - MO Center= 1.3D-15, -9.4D-15, 3.4D-13, r^2= 2.6D+00 + Vector 142 Occ=0.000000D+00 E= 2.943171D+00 Symmetry=eu + MO Center= 4.1D-13, -1.5D-14, 2.9D-13, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.813229 1 Au f 1 213 0.813229 2 Au f 1 - 109 -0.430353 1 Au f 1 220 -0.430353 2 Au f 1 - 79 -0.367637 1 Au d 1 190 0.367637 2 Au d 1 - 74 0.299166 1 Au d 1 185 -0.299166 2 Au d 1 - 84 0.276520 1 Au d 1 195 -0.276520 2 Au d 1 + 102 0.821887 1 Au f 1 213 0.821887 2 Au f 1 + 109 -0.434934 1 Au f 1 220 -0.434934 2 Au f 1 + 79 -0.371645 1 Au d 1 190 0.371645 2 Au d 1 + 74 0.302431 1 Au d 1 185 -0.302431 2 Au d 1 + 84 0.279514 1 Au d 1 195 -0.279514 2 Au d 1 - Vector 143 Occ=0.000000D+00 E= 2.951913D+00 Symmetry=eg - MO Center= -3.6D-14, -7.2D-14, -2.9D-12, r^2= 2.4D+00 + Vector 143 Occ=0.000000D+00 E= 2.951944D+00 Symmetry=eg + MO Center= 5.3D-18, -2.6D-17, -2.2D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.807850 1 Au f 3 215 -0.807850 2 Au f 3 - 111 -0.463787 1 Au f 3 222 0.463787 2 Au f 3 - 98 0.301474 1 Au f -3 209 -0.301474 2 Au f -3 - 97 -0.223617 1 Au f 3 208 0.223617 2 Au f 3 - 105 -0.173076 1 Au f -3 216 0.173076 2 Au f -3 + 98 0.860286 1 Au f -3 209 -0.860286 2 Au f -3 + 105 -0.493892 1 Au f -3 216 0.493892 2 Au f -3 + 91 -0.238132 1 Au f -3 202 0.238132 2 Au f -3 + 104 0.058456 1 Au f 3 215 -0.058456 2 Au f 3 + 111 -0.033560 1 Au f 3 222 0.033560 2 Au f 3 - Vector 144 Occ=0.000000D+00 E= 2.951913D+00 Symmetry=eg - MO Center= -3.0D-15, -3.2D-15, -1.9D-12, r^2= 2.4D+00 + Vector 144 Occ=0.000000D+00 E= 2.951944D+00 Symmetry=eg + MO Center= -6.6D-15, -4.4D-14, -2.6D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.807850 1 Au f -3 209 -0.807850 2 Au f -3 - 105 -0.463787 1 Au f -3 216 0.463787 2 Au f -3 - 104 -0.301474 1 Au f 3 215 0.301474 2 Au f 3 - 91 -0.223617 1 Au f -3 202 0.223617 2 Au f -3 - 111 0.173076 1 Au f 3 222 -0.173076 2 Au f 3 + 104 0.860286 1 Au f 3 215 -0.860286 2 Au f 3 + 111 -0.493892 1 Au f 3 222 0.493892 2 Au f 3 + 97 -0.238132 1 Au f 3 208 0.238132 2 Au f 3 + 98 -0.058456 1 Au f -3 209 0.058456 2 Au f -3 + 105 0.033560 1 Au f -3 216 -0.033560 2 Au f -3 - Vector 145 Occ=0.000000D+00 E= 2.955483D+00 Symmetry=a1g - MO Center= -3.9D-15, -1.2D-15, 1.8D-13, r^2= 2.9D+00 + Vector 145 Occ=0.000000D+00 E= 2.955506D+00 Symmetry=a1g + MO Center= -2.7D-13, 1.0D-14, -2.5D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.979169 1 Au d 0 189 0.979169 2 Au d 0 - 73 -0.808127 1 Au d 0 184 -0.808127 2 Au d 0 - 83 -0.585218 1 Au d 0 194 -0.585218 2 Au d 0 - 16 -0.577994 1 Au s 127 -0.577994 2 Au s - 101 -0.573910 1 Au f 0 212 0.573910 2 Au f 0 + 78 0.979164 1 Au d 0 189 0.979164 2 Au d 0 + 73 -0.808103 1 Au d 0 184 -0.808103 2 Au d 0 + 83 -0.585229 1 Au d 0 194 -0.585229 2 Au d 0 + 16 -0.578105 1 Au s 127 -0.578105 2 Au s + 101 -0.573933 1 Au f 0 212 0.573933 2 Au f 0 - Vector 146 Occ=0.000000D+00 E= 3.022878D+00 Symmetry=b2u - MO Center= -1.6D-14, -4.6D-14, -4.3D-13, r^2= 2.6D+00 + Vector 146 Occ=0.000000D+00 E= 3.022954D+00 Symmetry=b1u + MO Center= -1.8D-16, 5.7D-15, -1.4D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.849374 1 Au f 2 214 0.849374 2 Au f 2 - 110 -0.547788 1 Au f 2 221 -0.547788 2 Au f 2 - 80 -0.286233 1 Au d 2 191 0.286233 2 Au d 2 - 75 0.251763 1 Au d 2 186 -0.251763 2 Au d 2 - 96 -0.231007 1 Au f 2 207 -0.231007 2 Au f 2 + 99 0.849289 1 Au f -2 210 0.849289 2 Au f -2 + 106 -0.547728 1 Au f -2 217 -0.547728 2 Au f -2 + 76 -0.286761 1 Au d -2 187 0.286761 2 Au d -2 + 71 0.252202 1 Au d -2 182 -0.252202 2 Au d -2 + 92 -0.230984 1 Au f -2 203 -0.230984 2 Au f -2 - Vector 147 Occ=0.000000D+00 E= 3.022951D+00 Symmetry=b1u - MO Center= 5.5D-15, -4.0D-16, -1.9D-13, r^2= 2.6D+00 + Vector 147 Occ=0.000000D+00 E= 3.022954D+00 Symmetry=b2u + MO Center= 1.7D-15, -3.0D-16, 1.7D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.849304 1 Au f -2 210 0.849304 2 Au f -2 - 106 -0.547741 1 Au f -2 217 -0.547741 2 Au f -2 - 76 -0.286670 1 Au d -2 187 0.286670 2 Au d -2 - 71 0.252125 1 Au d -2 182 -0.252125 2 Au d -2 - 92 -0.230988 1 Au f -2 203 -0.230988 2 Au f -2 + 103 0.849289 1 Au f 2 214 0.849289 2 Au f 2 + 110 -0.547728 1 Au f 2 221 -0.547728 2 Au f 2 + 80 -0.286761 1 Au d 2 191 0.286761 2 Au d 2 + 75 0.252202 1 Au d 2 186 -0.252202 2 Au d 2 + 96 -0.230984 1 Au f 2 207 -0.230984 2 Au f 2 - Vector 148 Occ=0.000000D+00 E= 3.080868D+00 Symmetry=b2g - MO Center= 1.1D-15, -3.7D-15, 1.8D-12, r^2= 2.8D+00 + Vector 148 Occ=0.000000D+00 E= 3.080877D+00 Symmetry=b2g + MO Center= -1.2D-14, 1.6D-13, 8.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.295427 1 Au d -2 187 1.295427 2 Au d -2 - 71 -1.086499 1 Au d -2 182 -1.086499 2 Au d -2 - 81 -0.709784 1 Au d -2 192 -0.709784 2 Au d -2 - 61 0.217357 1 Au d -2 172 0.217357 2 Au d -2 + 76 1.295429 1 Au d -2 187 1.295429 2 Au d -2 + 71 -1.086503 1 Au d -2 182 -1.086503 2 Au d -2 + 81 -0.709783 1 Au d -2 192 -0.709783 2 Au d -2 + 61 0.217358 1 Au d -2 172 0.217358 2 Au d -2 86 0.215072 1 Au d -2 197 0.215072 2 Au d -2 - Vector 149 Occ=0.000000D+00 E= 3.080939D+00 Symmetry=b1g - MO Center= -3.0D-15, -2.5D-14, 2.1D-12, r^2= 2.8D+00 + Vector 149 Occ=0.000000D+00 E= 3.080877D+00 Symmetry=b1g + MO Center= 3.6D-14, -9.8D-16, 2.5D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 80 1.295438 1 Au d 2 191 1.295438 2 Au d 2 - 75 -1.086496 1 Au d 2 186 -1.086496 2 Au d 2 - 85 -0.709805 1 Au d 2 196 -0.709805 2 Au d 2 + 80 1.295429 1 Au d 2 191 1.295429 2 Au d 2 + 75 -1.086503 1 Au d 2 186 -1.086503 2 Au d 2 + 85 -0.709783 1 Au d 2 196 -0.709783 2 Au d 2 65 0.217358 1 Au d 2 176 0.217358 2 Au d 2 - 90 0.215083 1 Au d 2 201 0.215083 2 Au d 2 + 90 0.215072 1 Au d 2 201 0.215072 2 Au d 2 - Vector 150 Occ=0.000000D+00 E= 3.111075D+00 Symmetry=eg - MO Center= -1.7D-15, 4.0D-14, 4.3D-13, r^2= 2.9D+00 + Vector 150 Occ=0.000000D+00 E= 3.111044D+00 Symmetry=eg + MO Center= 5.9D-15, -1.6D-14, 9.5D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 1.071443 1 Au d -1 188 1.071443 2 Au d -1 - 72 -0.896926 1 Au d -1 183 -0.896926 2 Au d -1 - 82 -0.631567 1 Au d -1 193 -0.631567 2 Au d -1 - 87 0.523086 1 Au d -1 198 0.523086 2 Au d -1 - 100 -0.500291 1 Au f -1 211 0.500291 2 Au f -1 + 77 1.067978 1 Au d -1 188 1.067978 2 Au d -1 + 72 -0.894049 1 Au d -1 183 -0.894049 2 Au d -1 + 82 -0.629448 1 Au d -1 193 -0.629448 2 Au d -1 + 87 0.521412 1 Au d -1 198 0.521412 2 Au d -1 + 100 -0.498857 1 Au f -1 211 0.498857 2 Au f -1 - Vector 151 Occ=0.000000D+00 E= 3.111075D+00 Symmetry=eg - MO Center= -3.2D-15, 1.5D-13, 8.3D-13, r^2= 2.9D+00 + Vector 151 Occ=0.000000D+00 E= 3.111044D+00 Symmetry=eg + MO Center= -2.5D-14, 6.9D-14, 8.1D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 1.071443 1 Au d 1 190 1.071443 2 Au d 1 - 74 -0.896926 1 Au d 1 185 -0.896926 2 Au d 1 - 84 -0.631567 1 Au d 1 195 -0.631567 2 Au d 1 - 89 0.523086 1 Au d 1 200 0.523086 2 Au d 1 - 102 -0.500291 1 Au f 1 213 0.500291 2 Au f 1 + 79 1.067978 1 Au d 1 190 1.067978 2 Au d 1 + 74 -0.894049 1 Au d 1 185 -0.894049 2 Au d 1 + 84 -0.629448 1 Au d 1 195 -0.629448 2 Au d 1 + 89 0.521412 1 Au d 1 200 0.521412 2 Au d 1 + 102 -0.498857 1 Au f 1 213 0.498857 2 Au f 1 - Vector 152 Occ=0.000000D+00 E= 3.122241D+00 Symmetry=b1u - MO Center= 3.3D-14, -7.7D-14, -1.9D-12, r^2= 2.8D+00 + Vector 152 Occ=0.000000D+00 E= 3.122255D+00 Symmetry=b1u + MO Center= -1.9D-15, -1.2D-14, -7.2D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.302957 1 Au d -2 187 -1.302957 2 Au d -2 - 71 -1.065261 1 Au d -2 182 1.065261 2 Au d -2 - 81 -0.789496 1 Au d -2 192 0.789496 2 Au d -2 - 86 0.304459 1 Au d -2 197 -0.304459 2 Au d -2 - 61 0.211363 1 Au d -2 172 -0.211363 2 Au d -2 + 76 1.302936 1 Au d -2 187 -1.302936 2 Au d -2 + 71 -1.065243 1 Au d -2 182 1.065243 2 Au d -2 + 81 -0.789485 1 Au d -2 192 0.789485 2 Au d -2 + 86 0.304451 1 Au d -2 197 -0.304451 2 Au d -2 + 61 0.211360 1 Au d -2 172 -0.211360 2 Au d -2 - Vector 153 Occ=0.000000D+00 E= 3.122312D+00 Symmetry=b2u - MO Center= -4.9D-14, -1.4D-13, -2.3D-12, r^2= 2.8D+00 + Vector 153 Occ=0.000000D+00 E= 3.122255D+00 Symmetry=b2u + MO Center= 1.9D-14, 1.9D-14, -2.7D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 80 1.303063 1 Au d 2 191 -1.303063 2 Au d 2 - 75 -1.065339 1 Au d 2 186 1.065339 2 Au d 2 - 85 -0.789568 1 Au d 2 196 0.789568 2 Au d 2 - 90 0.304514 1 Au d 2 201 -0.304514 2 Au d 2 - 65 0.211382 1 Au d 2 176 -0.211382 2 Au d 2 + 80 1.302936 1 Au d 2 191 -1.302936 2 Au d 2 + 75 -1.065243 1 Au d 2 186 1.065243 2 Au d 2 + 85 -0.789485 1 Au d 2 196 0.789485 2 Au d 2 + 90 0.304451 1 Au d 2 201 -0.304451 2 Au d 2 + 65 0.211360 1 Au d 2 176 -0.211360 2 Au d 2 - Vector 154 Occ=0.000000D+00 E= 3.143003D+00 Symmetry=eu - MO Center= 2.5D-14, 1.4D-15, -1.9D-12, r^2= 2.7D+00 + Vector 154 Occ=0.000000D+00 E= 3.143019D+00 Symmetry=eu + MO Center= -7.6D-16, -6.8D-17, -1.9D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 1.272365 1 Au d -1 188 -1.272365 2 Au d -1 - 72 -1.043995 1 Au d -1 183 1.043995 2 Au d -1 - 82 -0.670318 1 Au d -1 193 0.670318 2 Au d -1 - 87 0.236523 1 Au d -1 198 -0.236523 2 Au d -1 - 100 0.233241 1 Au f -1 211 0.233241 2 Au f -1 + 77 1.281998 1 Au d -1 188 -1.281998 2 Au d -1 + 72 -1.051900 1 Au d -1 183 1.051900 2 Au d -1 + 82 -0.675386 1 Au d -1 193 0.675386 2 Au d -1 + 87 0.238308 1 Au d -1 198 -0.238308 2 Au d -1 + 100 0.235067 1 Au f -1 211 0.235067 2 Au f -1 - Vector 155 Occ=0.000000D+00 E= 3.143003D+00 Symmetry=eu - MO Center= 4.8D-16, -1.8D-14, -4.2D-13, r^2= 2.7D+00 + Vector 155 Occ=0.000000D+00 E= 3.143019D+00 Symmetry=eu + MO Center= -7.9D-15, 4.5D-16, -6.4D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 1.272365 1 Au d 1 190 -1.272365 2 Au d 1 - 74 -1.043995 1 Au d 1 185 1.043995 2 Au d 1 - 84 -0.670318 1 Au d 1 195 0.670318 2 Au d 1 - 89 0.236523 1 Au d 1 200 -0.236523 2 Au d 1 - 102 0.233241 1 Au f 1 213 0.233241 2 Au f 1 + 79 1.281998 1 Au d 1 190 -1.281998 2 Au d 1 + 74 -1.051900 1 Au d 1 185 1.051900 2 Au d 1 + 84 -0.675386 1 Au d 1 195 0.675386 2 Au d 1 + 89 0.238308 1 Au d 1 200 -0.238308 2 Au d 1 + 102 0.235067 1 Au f 1 213 0.235067 2 Au f 1 - Vector 156 Occ=0.000000D+00 E= 3.171904D+00 Symmetry=a2u - MO Center= -4.5D-16, -5.9D-16, -6.6D-14, r^2= 2.9D+00 + Vector 156 Occ=0.000000D+00 E= 3.171867D+00 Symmetry=a2u + MO Center= -1.7D-16, 1.1D-16, 1.1D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 1.564016 1 Au pz 83 1.557524 1 Au d 0 - 158 1.564016 2 Au pz 194 -1.557524 2 Au d 0 - 78 -1.382154 1 Au d 0 189 1.382154 2 Au d 0 - 16 1.281633 1 Au s 127 -1.281633 2 Au s - 73 1.085856 1 Au d 0 184 -1.085856 2 Au d 0 + 47 1.563594 1 Au pz 83 1.557266 1 Au d 0 + 158 1.563594 2 Au pz 194 -1.557266 2 Au d 0 + 78 -1.382127 1 Au d 0 189 1.382127 2 Au d 0 + 16 1.279801 1 Au s 127 -1.279801 2 Au s + 73 1.085870 1 Au d 0 184 -1.085870 2 Au d 0 - Vector 157 Occ=0.000000D+00 E= 3.246721D+00 Symmetry=eg - MO Center= -2.2D-17, -6.6D-16, -3.4D-13, r^2= 2.8D+00 + Vector 157 Occ=0.000000D+00 E= 3.246730D+00 Symmetry=eg + MO Center= -1.7D-18, -3.6D-17, -6.0D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 -0.959151 1 Au d -1 193 -0.959151 2 Au d -1 - 77 0.903524 1 Au d -1 188 0.903524 2 Au d -1 - 100 0.751138 1 Au f -1 211 -0.751138 2 Au f -1 - 107 -0.744493 1 Au f -1 218 0.744493 2 Au f -1 - 72 -0.636032 1 Au d -1 183 -0.636032 2 Au d -1 + 82 -0.966279 1 Au d -1 193 -0.966279 2 Au d -1 + 77 0.910312 1 Au d -1 188 0.910312 2 Au d -1 + 100 0.756564 1 Au f -1 211 -0.756564 2 Au f -1 + 107 -0.749895 1 Au f -1 218 0.749895 2 Au f -1 + 72 -0.640831 1 Au d -1 183 -0.640831 2 Au d -1 - Vector 158 Occ=0.000000D+00 E= 3.246721D+00 Symmetry=eg - MO Center= 7.1D-16, 7.8D-16, -5.1D-13, r^2= 2.8D+00 + Vector 158 Occ=0.000000D+00 E= 3.246730D+00 Symmetry=eg + MO Center= 1.4D-15, -1.4D-16, -4.4D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -0.959151 1 Au d 1 195 -0.959151 2 Au d 1 - 79 0.903524 1 Au d 1 190 0.903524 2 Au d 1 - 102 0.751138 1 Au f 1 213 -0.751138 2 Au f 1 - 109 -0.744493 1 Au f 1 220 0.744493 2 Au f 1 - 74 -0.636032 1 Au d 1 185 -0.636032 2 Au d 1 + 84 -0.966279 1 Au d 1 195 -0.966279 2 Au d 1 + 79 0.910312 1 Au d 1 190 0.910312 2 Au d 1 + 102 0.756564 1 Au f 1 213 -0.756564 2 Au f 1 + 109 -0.749895 1 Au f 1 220 0.749895 2 Au f 1 + 74 -0.640831 1 Au d 1 185 -0.640831 2 Au d 1 - Vector 159 Occ=0.000000D+00 E= 3.405758D+00 Symmetry=a2u - MO Center= 4.7D-16, 1.3D-16, -7.1D-14, r^2= 3.0D+00 + Vector 159 Occ=0.000000D+00 E= 3.405833D+00 Symmetry=a2u + MO Center= 3.0D-17, 7.8D-17, -8.9D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.646509 1 Au s 127 -4.646509 2 Au s - 47 4.199973 1 Au pz 158 4.199973 2 Au pz - 15 -3.467035 1 Au s 126 3.467035 2 Au s - 83 2.268816 1 Au d 0 194 -2.268816 2 Au d 0 - 108 1.442079 1 Au f 0 219 1.442079 2 Au f 0 + 16 4.647662 1 Au s 127 -4.647662 2 Au s + 47 4.200137 1 Au pz 158 4.200137 2 Au pz + 15 -3.467276 1 Au s 126 3.467276 2 Au s + 83 2.268974 1 Au d 0 194 -2.268974 2 Au d 0 + 108 1.442086 1 Au f 0 219 1.442086 2 Au f 0 - Vector 160 Occ=0.000000D+00 E= 3.518904D+00 Symmetry=a1g - MO Center= -3.3D-17, 8.6D-18, -3.6D-14, r^2= 2.5D+00 + Vector 160 Occ=0.000000D+00 E= 3.518949D+00 Symmetry=a1g + MO Center= -3.1D-15, -8.8D-16, -1.4D-13, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.149990 1 Au d 0 189 1.149990 2 Au d 0 - 73 -0.773524 1 Au d 0 184 -0.773524 2 Au d 0 - 44 0.752483 1 Au pz 155 -0.752483 2 Au pz - 83 -0.730325 1 Au d 0 194 -0.730325 2 Au d 0 - 101 0.670621 1 Au f 0 212 -0.670621 2 Au f 0 + 78 1.150031 1 Au d 0 189 1.150031 2 Au d 0 + 73 -0.773534 1 Au d 0 184 -0.773534 2 Au d 0 + 44 0.752767 1 Au pz 155 -0.752767 2 Au pz + 83 -0.730397 1 Au d 0 194 -0.730397 2 Au d 0 + 101 0.670598 1 Au f 0 212 -0.670598 2 Au f 0 - Vector 161 Occ=0.000000D+00 E= 4.610072D+00 Symmetry=a1g - MO Center= 4.1D-18, 1.9D-17, 7.2D-14, r^2= 2.8D+00 + Vector 161 Occ=0.000000D+00 E= 4.610090D+00 Symmetry=a1g + MO Center= -1.0D-16, -9.1D-18, 1.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.212587 1 Au s 125 8.212587 2 Au s - 13 -6.557992 1 Au s 124 -6.557992 2 Au s - 15 -6.473291 1 Au s 126 -6.473291 2 Au s - 16 3.436015 1 Au s 127 3.436015 2 Au s - 12 2.649746 1 Au s 123 2.649746 2 Au s + 14 8.212713 1 Au s 125 8.212713 2 Au s + 13 -6.558041 1 Au s 124 -6.558041 2 Au s + 15 -6.473488 1 Au s 126 -6.473488 2 Au s + 16 3.436189 1 Au s 127 3.436189 2 Au s + 12 2.649766 1 Au s 123 2.649766 2 Au s - Vector 162 Occ=0.000000D+00 E= 4.953142D+00 Symmetry=a2u - MO Center= 4.9D-16, 7.2D-17, 5.9D-15, r^2= 3.0D+00 + Vector 162 Occ=0.000000D+00 E= 4.952924D+00 Symmetry=a2u + MO Center= -1.5D-15, 1.1D-16, 2.4D-13, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.329322 1 Au s 125 -9.329322 2 Au s - 15 -9.117979 1 Au s 126 9.117979 2 Au s - 16 7.906964 1 Au s 127 -7.906964 2 Au s - 17 -7.735498 1 Au s 128 7.735498 2 Au s - 13 -6.945864 1 Au s 124 6.945864 2 Au s + 14 9.328851 1 Au s 125 -9.328851 2 Au s + 15 -9.117499 1 Au s 126 9.117499 2 Au s + 16 7.906533 1 Au s 127 -7.906533 2 Au s + 17 -7.734969 1 Au s 128 7.734969 2 Au s + 13 -6.945597 1 Au s 124 6.945597 2 Au s - Vector 163 Occ=0.000000D+00 E= 6.570021D+00 Symmetry=eu - MO Center= 5.4D-17, 9.6D-17, -1.1D-15, r^2= 2.3D+00 + Vector 163 Occ=0.000000D+00 E= 6.570022D+00 Symmetry=eu + MO Center= -9.1D-17, 1.8D-17, -3.6D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -2.633773 1 Au py 151 -2.633773 2 Au py - 37 2.536318 1 Au py 148 2.536318 2 Au py - 43 1.735941 1 Au py 154 1.735941 2 Au py - 34 -1.212144 1 Au py 145 -1.212144 2 Au py - 46 -0.818266 1 Au py 157 -0.818266 2 Au py + 39 -2.589661 1 Au px 150 -2.589661 2 Au px + 36 2.493844 1 Au px 147 2.493844 2 Au px + 42 1.706859 1 Au px 153 1.706859 2 Au px + 33 -1.191846 1 Au px 144 -1.191846 2 Au px + 45 -0.804552 1 Au px 156 -0.804552 2 Au px - Vector 164 Occ=0.000000D+00 E= 6.570021D+00 Symmetry=eu - MO Center= 5.9D-16, -5.1D-17, 1.8D-12, r^2= 2.3D+00 + Vector 164 Occ=0.000000D+00 E= 6.570022D+00 Symmetry=eu + MO Center= 4.8D-16, 2.7D-15, -3.8D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -2.633773 1 Au px 150 -2.633773 2 Au px - 36 2.536318 1 Au px 147 2.536318 2 Au px - 42 1.735941 1 Au px 153 1.735941 2 Au px - 33 -1.212144 1 Au px 144 -1.212144 2 Au px - 45 -0.818266 1 Au px 156 -0.818266 2 Au px + 40 -2.589661 1 Au py 151 -2.589661 2 Au py + 37 2.493844 1 Au py 148 2.493844 2 Au py + 43 1.706859 1 Au py 154 1.706859 2 Au py + 34 -1.191846 1 Au py 145 -1.191846 2 Au py + 46 -0.804552 1 Au py 157 -0.804552 2 Au py - Vector 165 Occ=0.000000D+00 E= 6.617298D+00 Symmetry=a1g - MO Center= -4.2D-17, 2.7D-18, -3.6D-15, r^2= 2.4D+00 + Vector 165 Occ=0.000000D+00 E= 6.616784D+00 Symmetry=a1g + MO Center= -7.4D-17, -3.6D-17, -1.8D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -2.754569 1 Au pz 152 2.754569 2 Au pz - 38 2.569495 1 Au pz 149 -2.569495 2 Au pz - 44 2.030973 1 Au pz 155 -2.030973 2 Au pz - 35 -1.219310 1 Au pz 146 1.219310 2 Au pz - 47 -1.060174 1 Au pz 158 1.060174 2 Au pz + 41 -2.754387 1 Au pz 152 2.754387 2 Au pz + 38 2.569451 1 Au pz 149 -2.569451 2 Au pz + 44 2.030465 1 Au pz 155 -2.030465 2 Au pz + 35 -1.219277 1 Au pz 146 1.219277 2 Au pz + 47 -1.059253 1 Au pz 158 1.059253 2 Au pz - Vector 166 Occ=0.000000D+00 E= 6.630803D+00 Symmetry=eg - MO Center= -9.8D-14, 3.0D-13, -1.9D-12, r^2= 2.4D+00 + Vector 166 Occ=0.000000D+00 E= 6.630800D+00 Symmetry=eg + MO Center= -3.7D-14, -2.1D-14, 3.9D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -2.226582 1 Au py 151 2.226582 2 Au py - 37 2.118722 1 Au py 148 -2.118722 2 Au py - 43 1.530777 1 Au py 154 -1.530777 2 Au py - 39 1.492999 1 Au px 150 -1.492999 2 Au px - 36 -1.420675 1 Au px 147 1.420675 2 Au px + 39 -2.336133 1 Au px 150 2.336133 2 Au px + 36 2.222972 1 Au px 147 -2.222972 2 Au px + 42 1.606084 1 Au px 153 -1.606084 2 Au px + 40 -1.314974 1 Au py 151 1.314974 2 Au py + 37 1.251278 1 Au py 148 -1.251278 2 Au py - Vector 167 Occ=0.000000D+00 E= 6.630803D+00 Symmetry=eg - MO Center= -3.7D-16, -2.5D-16, -1.0D-15, r^2= 2.4D+00 + Vector 167 Occ=0.000000D+00 E= 6.630800D+00 Symmetry=eg + MO Center= -3.1D-17, 2.5D-17, 3.3D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -2.226582 1 Au px 150 2.226582 2 Au px - 36 2.118722 1 Au px 147 -2.118722 2 Au px - 42 1.530777 1 Au px 153 -1.530777 2 Au px - 40 -1.492999 1 Au py 151 1.492999 2 Au py - 37 1.420675 1 Au py 148 -1.420675 2 Au py + 40 -2.336133 1 Au py 151 2.336133 2 Au py + 37 2.222972 1 Au py 148 -2.222972 2 Au py + 43 1.606084 1 Au py 154 -1.606084 2 Au py + 39 1.314974 1 Au px 150 -1.314974 2 Au px + 36 -1.251278 1 Au px 147 1.251278 2 Au px - Vector 168 Occ=0.000000D+00 E= 6.813540D+00 Symmetry=a2u - MO Center= -2.0D-17, -1.3D-17, 1.9D-15, r^2= 2.3D+00 + Vector 168 Occ=0.000000D+00 E= 6.812453D+00 Symmetry=a2u + MO Center= -2.2D-17, 5.9D-19, 1.8D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -2.766806 1 Au pz 152 -2.766806 2 Au pz - 38 2.578955 1 Au pz 149 2.578955 2 Au pz - 44 1.926046 1 Au pz 155 1.926046 2 Au pz - 17 -1.455422 1 Au s 128 1.455422 2 Au s - 35 -1.214094 1 Au pz 146 -1.214094 2 Au pz + 41 -2.766462 1 Au pz 152 -2.766462 2 Au pz + 38 2.578768 1 Au pz 149 2.578768 2 Au pz + 44 1.925608 1 Au pz 155 1.925608 2 Au pz + 17 -1.413915 1 Au s 128 1.413915 2 Au s + 35 -1.213965 1 Au pz 146 -1.213965 2 Au pz - Vector 169 Occ=0.000000D+00 E= 1.480421D+01 Symmetry=b2g - MO Center= -5.8D-16, -1.8D-16, 5.1D-12, r^2= 1.9D+00 + Vector 169 Occ=0.000000D+00 E= 1.480422D+01 Symmetry=b2g + MO Center= -1.6D-18, 7.4D-18, 3.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.414746 1 Au d -2 177 1.414746 2 Au d -2 @@ -2334,198 +2346,198 @@ File balance: exchanges= 1 moved= 120 time= 0.1 76 0.563339 1 Au d -2 187 0.563339 2 Au d -2 81 -0.246430 1 Au d -2 192 -0.246430 2 Au d -2 - Vector 170 Occ=0.000000D+00 E= 1.480423D+01 Symmetry=b1g - MO Center= -1.9D-15, 5.5D-15, 9.7D-12, r^2= 1.9D+00 + Vector 170 Occ=0.000000D+00 E= 1.480422D+01 Symmetry=b1g + MO Center= -5.6D-18, 1.7D-18, 4.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.414746 1 Au d 2 181 1.414746 2 Au d 2 - 75 -1.064053 1 Au d 2 186 -1.064053 2 Au d 2 - 65 -0.964018 1 Au d 2 176 -0.964018 2 Au d 2 - 80 0.563344 1 Au d 2 191 0.563344 2 Au d 2 - 85 -0.246434 1 Au d 2 196 -0.246434 2 Au d 2 + 75 -1.064049 1 Au d 2 186 -1.064049 2 Au d 2 + 65 -0.964019 1 Au d 2 176 -0.964019 2 Au d 2 + 80 0.563339 1 Au d 2 191 0.563339 2 Au d 2 + 85 -0.246430 1 Au d 2 196 -0.246430 2 Au d 2 - Vector 171 Occ=0.000000D+00 E= 1.482829D+01 Symmetry=b1u - MO Center= 4.6D-15, -3.1D-15, -5.1D-12, r^2= 1.9D+00 + Vector 171 Occ=0.000000D+00 E= 1.482830D+01 Symmetry=b1u + MO Center= -4.9D-18, 6.1D-18, 7.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.417005 1 Au d -2 177 -1.417005 2 Au d -2 - 71 -1.071395 1 Au d -2 182 1.071395 2 Au d -2 + 71 -1.071394 1 Au d -2 182 1.071394 2 Au d -2 61 -0.964181 1 Au d -2 172 0.964181 2 Au d -2 76 0.579627 1 Au d -2 187 -0.579627 2 Au d -2 81 -0.277526 1 Au d -2 192 0.277526 2 Au d -2 - Vector 172 Occ=0.000000D+00 E= 1.482831D+01 Symmetry=b2u - MO Center= -2.9D-14, -4.3D-14, -9.7D-12, r^2= 1.9D+00 + Vector 172 Occ=0.000000D+00 E= 1.482830D+01 Symmetry=b2u + MO Center= -7.5D-18, -1.2D-17, -5.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.417005 1 Au d 2 181 -1.417005 2 Au d 2 - 75 -1.071398 1 Au d 2 186 1.071398 2 Au d 2 - 65 -0.964180 1 Au d 2 176 0.964180 2 Au d 2 - 80 0.579633 1 Au d 2 191 -0.579633 2 Au d 2 - 85 -0.277530 1 Au d 2 196 0.277530 2 Au d 2 + 75 -1.071394 1 Au d 2 186 1.071394 2 Au d 2 + 65 -0.964181 1 Au d 2 176 0.964181 2 Au d 2 + 80 0.579627 1 Au d 2 191 -0.579627 2 Au d 2 + 85 -0.277526 1 Au d 2 196 0.277526 2 Au d 2 - Vector 173 Occ=0.000000D+00 E= 1.483265D+01 Symmetry=eu - MO Center= -1.6D-18, -1.5D-17, 6.7D-12, r^2= 1.9D+00 + Vector 173 Occ=0.000000D+00 E= 1.483266D+01 Symmetry=eu + MO Center= -1.5D-17, -2.6D-17, 4.4D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.340290 1 Au d 1 180 -1.340290 2 Au d 1 - 74 -1.015269 1 Au d 1 185 1.015269 2 Au d 1 - 64 -0.911618 1 Au d 1 175 0.911618 2 Au d 1 - 79 0.551143 1 Au d 1 190 -0.551143 2 Au d 1 - 67 0.462685 1 Au d -1 178 -0.462685 2 Au d -1 + 67 1.227915 1 Au d -1 178 -1.227915 2 Au d -1 + 72 -0.930144 1 Au d -1 183 0.930144 2 Au d -1 + 62 -0.835185 1 Au d -1 173 0.835185 2 Au d -1 + 69 -0.708999 1 Au d 1 180 0.708999 2 Au d 1 + 74 0.537066 1 Au d 1 185 -0.537066 2 Au d 1 - Vector 174 Occ=0.000000D+00 E= 1.483265D+01 Symmetry=eu - MO Center= 2.5D-15, -5.3D-15, 1.6D-11, r^2= 1.9D+00 + Vector 174 Occ=0.000000D+00 E= 1.483266D+01 Symmetry=eu + MO Center= -5.1D-17, 3.0D-17, -2.7D-11, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.340290 1 Au d -1 178 -1.340290 2 Au d -1 - 72 -1.015269 1 Au d -1 183 1.015269 2 Au d -1 - 62 -0.911618 1 Au d -1 173 0.911618 2 Au d -1 - 77 0.551143 1 Au d -1 188 -0.551143 2 Au d -1 - 69 -0.462685 1 Au d 1 180 0.462685 2 Au d 1 + 69 1.227915 1 Au d 1 180 -1.227915 2 Au d 1 + 74 -0.930144 1 Au d 1 185 0.930144 2 Au d 1 + 64 -0.835185 1 Au d 1 175 0.835185 2 Au d 1 + 67 0.708999 1 Au d -1 178 -0.708999 2 Au d -1 + 72 -0.537066 1 Au d -1 183 0.537066 2 Au d -1 Vector 175 Occ=0.000000D+00 E= 1.486205D+01 Symmetry=eg - MO Center= -4.2D-16, -7.9D-16, -5.8D-12, r^2= 1.9D+00 + MO Center= -3.8D-18, 1.3D-17, 2.8D-11, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.196447 1 Au d -1 178 1.196447 2 Au d -1 - 72 -0.911670 1 Au d -1 183 -0.911670 2 Au d -1 - 62 -0.812461 1 Au d -1 173 -0.812461 2 Au d -1 - 69 0.765438 1 Au d 1 180 0.765438 2 Au d 1 - 74 -0.583250 1 Au d 1 185 -0.583250 2 Au d 1 + 67 1.256237 1 Au d -1 178 1.256237 2 Au d -1 + 72 -0.957229 1 Au d -1 183 -0.957229 2 Au d -1 + 62 -0.853063 1 Au d -1 173 -0.853063 2 Au d -1 + 69 0.662758 1 Au d 1 180 0.662758 2 Au d 1 + 77 0.537739 1 Au d -1 188 0.537739 2 Au d -1 Vector 176 Occ=0.000000D+00 E= 1.486205D+01 Symmetry=eg - MO Center= 2.8D-15, 1.9D-15, -1.7D-11, r^2= 1.9D+00 + MO Center= 2.3D-16, 1.3D-16, -5.3D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.196447 1 Au d 1 180 1.196447 2 Au d 1 - 74 -0.911670 1 Au d 1 185 -0.911670 2 Au d 1 - 64 -0.812461 1 Au d 1 175 -0.812461 2 Au d 1 - 67 -0.765438 1 Au d -1 178 -0.765438 2 Au d -1 - 72 0.583250 1 Au d -1 183 0.583250 2 Au d -1 + 69 1.256237 1 Au d 1 180 1.256237 2 Au d 1 + 74 -0.957229 1 Au d 1 185 -0.957229 2 Au d 1 + 64 -0.853063 1 Au d 1 175 -0.853063 2 Au d 1 + 67 -0.662758 1 Au d -1 178 -0.662758 2 Au d -1 + 79 0.537739 1 Au d 1 190 0.537739 2 Au d 1 - Vector 177 Occ=0.000000D+00 E= 1.487315D+01 Symmetry=a1g - MO Center= 2.8D-18, -4.3D-18, -9.0D-13, r^2= 1.9D+00 + Vector 177 Occ=0.000000D+00 E= 1.487317D+01 Symmetry=a1g + MO Center= 1.9D-17, -1.8D-17, 4.5D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.424332 1 Au d 0 179 1.424332 2 Au d 0 - 73 -1.096976 1 Au d 0 184 -1.096976 2 Au d 0 + 73 -1.096975 1 Au d 0 184 -1.096975 2 Au d 0 63 -0.965492 1 Au d 0 174 -0.965492 2 Au d 0 - 78 0.651359 1 Au d 0 189 0.651359 2 Au d 0 - 83 -0.326117 1 Au d 0 194 -0.326117 2 Au d 0 + 78 0.651354 1 Au d 0 189 0.651354 2 Au d 0 + 83 -0.326112 1 Au d 0 194 -0.326112 2 Au d 0 - Vector 178 Occ=0.000000D+00 E= 1.491204D+01 Symmetry=a2u - MO Center= -7.6D-16, -4.8D-16, 9.0D-13, r^2= 1.8D+00 + Vector 178 Occ=0.000000D+00 E= 1.491207D+01 Symmetry=a2u + MO Center= -2.3D-16, -1.2D-16, -4.5D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.422125 1 Au d 0 179 -1.422125 2 Au d 0 - 73 -1.088372 1 Au d 0 184 1.088372 2 Au d 0 + 73 -1.088374 1 Au d 0 184 1.088374 2 Au d 0 63 -0.963655 1 Au d 0 174 0.963655 2 Au d 0 - 78 0.606011 1 Au d 0 189 -0.606011 2 Au d 0 - 83 -0.425027 1 Au d 0 194 0.425027 2 Au d 0 + 78 0.606014 1 Au d 0 189 -0.606014 2 Au d 0 + 83 -0.425032 1 Au d 0 194 0.425032 2 Au d 0 - Vector 179 Occ=0.000000D+00 E= 1.888988D+01 Symmetry=a1g - MO Center= -3.8D-16, 1.9D-16, -4.2D-12, r^2= 1.9D+00 + Vector 179 Occ=0.000000D+00 E= 1.888989D+01 Symmetry=a1g + MO Center= 1.9D-15, 3.4D-15, 3.2D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 8.867196 1 Au s 123 8.867196 2 Au s - 13 -7.945263 1 Au s 124 -7.945263 2 Au s + 12 8.867191 1 Au s 123 8.867191 2 Au s + 13 -7.945248 1 Au s 124 -7.945248 2 Au s 11 -6.637503 1 Au s 122 -6.637503 2 Au s - 14 5.534553 1 Au s 125 5.534553 2 Au s - 15 -3.284679 1 Au s 126 -3.284679 2 Au s + 14 5.534527 1 Au s 125 5.534527 2 Au s + 15 -3.284646 1 Au s 126 -3.284646 2 Au s - Vector 180 Occ=0.000000D+00 E= 1.923760D+01 Symmetry=a2u - MO Center= 2.7D-19, 1.6D-20, 4.2D-12, r^2= 2.0D+00 + Vector 180 Occ=0.000000D+00 E= 1.923764D+01 Symmetry=a2u + MO Center= -1.9D-18, -1.2D-18, -3.2D-12, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.105734 1 Au s 123 -9.105734 2 Au s - 13 -8.448584 1 Au s 124 8.448584 2 Au s - 11 -6.714237 1 Au s 122 6.714237 2 Au s - 14 6.379226 1 Au s 125 -6.379226 2 Au s - 15 -4.692910 1 Au s 126 4.692910 2 Au s + 12 9.105738 1 Au s 123 -9.105738 2 Au s + 13 -8.448594 1 Au s 124 8.448594 2 Au s + 11 -6.714236 1 Au s 122 6.714236 2 Au s + 14 6.379241 1 Au s 125 -6.379241 2 Au s + 15 -4.692934 1 Au s 126 4.692934 2 Au s - Vector 181 Occ=0.000000D+00 E= 3.665217D+01 Symmetry=eu - MO Center= 5.4D-17, -9.9D-17, -8.4D-12, r^2= 1.7D+00 + Vector 181 Occ=0.000000D+00 E= 3.665218D+01 Symmetry=eu + MO Center= 9.7D-18, 2.0D-17, 1.7D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -2.548611 1 Au py 145 -2.548611 2 Au py - 31 2.431968 1 Au py 142 2.431968 2 Au py - 37 1.839419 1 Au py 148 1.839419 2 Au py - 28 -1.216420 1 Au py 139 -1.216420 2 Au py - 40 -1.094124 1 Au py 151 -1.094124 2 Au py + 34 -2.432323 1 Au py 145 -2.432323 2 Au py + 31 2.321002 1 Au py 142 2.321002 2 Au py + 37 1.755489 1 Au py 148 1.755489 2 Au py + 28 -1.160917 1 Au py 33 -1.165301 1 Au px + 139 -1.160917 2 Au py 144 -1.165301 2 Au px - Vector 182 Occ=0.000000D+00 E= 3.665217D+01 Symmetry=eu - MO Center= -8.7D-17, 2.2D-17, -7.3D-16, r^2= 1.7D+00 + Vector 182 Occ=0.000000D+00 E= 3.665218D+01 Symmetry=eu + MO Center= 8.7D-18, -4.2D-18, 7.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -2.548611 1 Au px 144 -2.548611 2 Au px - 30 2.431968 1 Au px 141 2.431968 2 Au px - 36 1.839419 1 Au px 147 1.839419 2 Au px - 27 -1.216420 1 Au px 138 -1.216420 2 Au px - 39 -1.094124 1 Au px 150 -1.094124 2 Au px + 33 -2.432323 1 Au px 144 -2.432323 2 Au px + 30 2.321002 1 Au px 141 2.321002 2 Au px + 36 1.755489 1 Au px 147 1.755489 2 Au px + 27 -1.160917 1 Au px 34 1.165301 1 Au py + 138 -1.160917 2 Au px 145 1.165301 2 Au py - Vector 183 Occ=0.000000D+00 E= 3.669716D+01 Symmetry=eg - MO Center= -1.8D-16, 9.0D-18, 1.3D-13, r^2= 1.7D+00 + Vector 183 Occ=0.000000D+00 E= 3.669717D+01 Symmetry=eg + MO Center= 2.8D-17, -4.9D-17, -7.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -2.129583 1 Au py 145 2.129583 2 Au py - 31 2.028917 1 Au py 142 -2.028917 2 Au py - 33 1.665112 1 Au px 144 -1.665112 2 Au px - 30 -1.586402 1 Au px 141 1.586402 2 Au px - 37 1.543847 1 Au py 148 -1.543847 2 Au py + 34 -2.206180 1 Au py 145 2.206180 2 Au py + 31 2.101894 1 Au py 142 -2.101894 2 Au py + 37 1.599377 1 Au py 148 -1.599377 2 Au py + 33 1.562206 1 Au px 144 -1.562206 2 Au px + 30 -1.488361 1 Au px 141 1.488361 2 Au px - Vector 184 Occ=0.000000D+00 E= 3.669716D+01 Symmetry=eg - MO Center= -9.2D-18, -6.3D-18, 8.3D-12, r^2= 1.7D+00 + Vector 184 Occ=0.000000D+00 E= 3.669717D+01 Symmetry=eg + MO Center= -1.3D-17, -9.3D-18, 9.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -2.129583 1 Au px 144 2.129583 2 Au px - 30 2.028917 1 Au px 141 -2.028917 2 Au px - 34 -1.665112 1 Au py 145 1.665112 2 Au py - 31 1.586402 1 Au py 142 -1.586402 2 Au py - 36 1.543847 1 Au px 147 -1.543847 2 Au px + 33 -2.206180 1 Au px 144 2.206180 2 Au px + 30 2.101894 1 Au px 141 -2.101894 2 Au px + 36 1.599377 1 Au px 147 -1.599377 2 Au px + 34 -1.562206 1 Au py 145 1.562206 2 Au py + 31 1.488361 1 Au py 142 -1.488361 2 Au py - Vector 185 Occ=0.000000D+00 E= 3.670304D+01 Symmetry=a1g - MO Center= 4.0D-18, 6.1D-19, 2.2D-14, r^2= 1.7D+00 + Vector 185 Occ=0.000000D+00 E= 3.670342D+01 Symmetry=a1g + MO Center= 4.7D-19, 8.9D-18, -1.9D-12, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -2.705608 1 Au pz 146 2.705608 2 Au pz - 32 2.576372 1 Au pz 143 -2.576372 2 Au pz - 38 1.966508 1 Au pz 149 -1.966508 2 Au pz - 29 -1.287721 1 Au pz 140 1.287721 2 Au pz - 41 -1.203170 1 Au pz 152 1.203170 2 Au pz + 35 -2.705629 1 Au pz 146 2.705629 2 Au pz + 32 2.576386 1 Au pz 143 -2.576386 2 Au pz + 38 1.966557 1 Au pz 149 -1.966557 2 Au pz + 29 -1.287740 1 Au pz 140 1.287740 2 Au pz + 41 -1.203273 1 Au pz 152 1.203273 2 Au pz - Vector 186 Occ=0.000000D+00 E= 3.682407D+01 Symmetry=a2u - MO Center= -5.3D-20, 9.4D-21, -2.1D-14, r^2= 1.7D+00 + Vector 186 Occ=0.000000D+00 E= 3.682492D+01 Symmetry=a2u + MO Center= -1.0D-19, -6.8D-21, 1.9D-12, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -2.720380 1 Au pz 146 -2.720380 2 Au pz - 32 2.580587 1 Au pz 143 2.580587 2 Au pz - 38 1.995142 1 Au pz 149 1.995142 2 Au pz - 29 -1.287880 1 Au pz 140 -1.287880 2 Au pz - 41 -1.232915 1 Au pz 152 -1.232915 2 Au pz + 35 -2.720427 1 Au pz 146 -2.720427 2 Au pz + 32 2.580620 1 Au pz 143 2.580620 2 Au pz + 38 1.995248 1 Au pz 149 1.995248 2 Au pz + 29 -1.287923 1 Au pz 140 -1.287923 2 Au pz + 41 -1.233111 1 Au pz 152 -1.233111 2 Au pz - Vector 187 Occ=0.000000D+00 E= 8.752383D+01 Symmetry=a1g - MO Center= 1.1D-19, -3.9D-20, 9.8D-14, r^2= 1.7D+00 + Vector 187 Occ=0.000000D+00 E= 8.752386D+01 Symmetry=a1g + MO Center= 2.5D-19, -8.1D-19, -1.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.706371 1 Au s 121 8.706371 2 Au s - 11 -8.078544 1 Au s 122 -8.078544 2 Au s - 9 -6.263617 1 Au s 120 -6.263617 2 Au s - 12 5.919111 1 Au s 123 5.919111 2 Au s - 13 -3.863460 1 Au s 124 -3.863460 2 Au s + 11 -8.078543 1 Au s 122 -8.078543 2 Au s + 9 -6.263618 1 Au s 120 -6.263618 2 Au s + 12 5.919110 1 Au s 123 5.919110 2 Au s + 13 -3.863459 1 Au s 124 -3.863459 2 Au s - Vector 188 Occ=0.000000D+00 E= 8.782997D+01 Symmetry=a2u - MO Center= 4.7D-19, 3.6D-19, -1.9D-14, r^2= 1.7D+00 + Vector 188 Occ=0.000000D+00 E= 8.783001D+01 Symmetry=a2u + MO Center= -6.1D-21, 6.8D-21, 6.4D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.745572 1 Au s 121 -8.745572 2 Au s - 11 -8.169371 1 Au s 122 8.169371 2 Au s - 9 -6.273841 1 Au s 120 6.273841 2 Au s - 12 6.079637 1 Au s 123 -6.079637 2 Au s + 10 8.745571 1 Au s 121 -8.745571 2 Au s + 11 -8.169370 1 Au s 122 8.169370 2 Au s + 9 -6.273840 1 Au s 120 6.273840 2 Au s + 12 6.079636 1 Au s 123 -6.079636 2 Au s 13 -4.112071 1 Au s 124 4.112071 2 Au s - Vector 189 Occ=0.000000D+00 E= 8.962618D+01 Symmetry=b2g - MO Center= -7.6D-17, -1.1D-17, 4.5D-11, r^2= 1.6D+00 + Vector 189 Occ=0.000000D+00 E= 8.962619D+01 Symmetry=b2g + MO Center= -5.9D-20, 3.6D-19, 7.6D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.259191 1 Au d -2 167 1.259191 2 Au d -2 @@ -2534,8 +2546,8 @@ File balance: exchanges= 1 moved= 120 time= 0.1 66 0.619664 1 Au d -2 177 0.619664 2 Au d -2 71 -0.316831 1 Au d -2 182 -0.316831 2 Au d -2 - Vector 190 Occ=0.000000D+00 E= 8.962618D+01 Symmetry=b1g - MO Center= -3.7D-17, 1.2D-16, 3.4D-11, r^2= 1.6D+00 + Vector 190 Occ=0.000000D+00 E= 8.962619D+01 Symmetry=b1g + MO Center= 3.1D-18, -2.9D-18, 2.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.259191 1 Au d 2 171 1.259191 2 Au d 2 @@ -2544,8 +2556,8 @@ File balance: exchanges= 1 moved= 120 time= 0.1 70 0.619664 1 Au d 2 181 0.619664 2 Au d 2 75 -0.316831 1 Au d 2 186 -0.316831 2 Au d 2 - Vector 191 Occ=0.000000D+00 E= 8.963866D+01 Symmetry=b1u - MO Center= -3.3D-18, -3.1D-17, -4.5D-11, r^2= 1.6D+00 + Vector 191 Occ=0.000000D+00 E= 8.963868D+01 Symmetry=b1u + MO Center= -8.3D-19, 6.7D-19, -6.3D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.259329 1 Au d -2 167 -1.259329 2 Au d -2 @@ -2554,218 +2566,218 @@ File balance: exchanges= 1 moved= 120 time= 0.1 66 0.620809 1 Au d -2 177 -0.620809 2 Au d -2 71 -0.319058 1 Au d -2 182 0.319058 2 Au d -2 - Vector 192 Occ=0.000000D+00 E= 8.963866D+01 Symmetry=b2u - MO Center= -1.2D-16, 1.5D-16, -3.4D-11, r^2= 1.6D+00 + Vector 192 Occ=0.000000D+00 E= 8.963868D+01 Symmetry=b2u + MO Center= 3.2D-18, 4.8D-18, -1.1D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.259329 1 Au d 2 171 -1.259329 2 Au d 2 65 -1.063507 1 Au d 2 176 1.063507 2 Au d 2 55 -0.762268 1 Au d 2 166 0.762268 2 Au d 2 - 70 0.620810 1 Au d 2 181 -0.620810 2 Au d 2 + 70 0.620809 1 Au d 2 181 -0.620809 2 Au d 2 75 -0.319058 1 Au d 2 186 0.319058 2 Au d 2 - Vector 193 Occ=0.000000D+00 E= 8.964379D+01 Symmetry=eu - MO Center= -6.6D-18, -2.6D-18, 2.9D-11, r^2= 1.6D+00 + Vector 193 Occ=0.000000D+00 E= 8.964381D+01 Symmetry=eu + MO Center= 9.1D-18, 6.3D-17, -1.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 1.217340 1 Au d 1 170 -1.217340 2 Au d 1 - 64 -1.028186 1 Au d 1 175 1.028186 2 Au d 1 - 54 -0.736820 1 Au d 1 165 0.736820 2 Au d 1 - 69 0.600500 1 Au d 1 180 -0.600500 2 Au d 1 - 57 0.322691 1 Au d -1 168 -0.322691 2 Au d -1 + 57 1.246730 1 Au d -1 168 -1.246730 2 Au d -1 + 62 -1.053009 1 Au d -1 173 1.053009 2 Au d -1 + 52 -0.754609 1 Au d -1 163 0.754609 2 Au d -1 + 67 0.614998 1 Au d -1 178 -0.614998 2 Au d -1 + 72 -0.316720 1 Au d -1 183 0.316720 2 Au d -1 - Vector 194 Occ=0.000000D+00 E= 8.964379D+01 Symmetry=eu - MO Center= -1.9D-18, 1.4D-18, 3.1D-11, r^2= 1.6D+00 + Vector 194 Occ=0.000000D+00 E= 8.964381D+01 Symmetry=eu + MO Center= 2.8D-17, -4.0D-18, 2.0D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 1.217340 1 Au d -1 168 -1.217340 2 Au d -1 - 62 -1.028186 1 Au d -1 173 1.028186 2 Au d -1 - 52 -0.736820 1 Au d -1 163 0.736820 2 Au d -1 - 67 0.600500 1 Au d -1 178 -0.600500 2 Au d -1 - 59 -0.322691 1 Au d 1 170 0.322691 2 Au d 1 + 59 1.246730 1 Au d 1 170 -1.246730 2 Au d 1 + 64 -1.053009 1 Au d 1 175 1.053009 2 Au d 1 + 54 -0.754609 1 Au d 1 165 0.754609 2 Au d 1 + 69 0.614998 1 Au d 1 180 -0.614998 2 Au d 1 + 74 -0.316720 1 Au d 1 185 0.316720 2 Au d 1 - Vector 195 Occ=0.000000D+00 E= 8.965810D+01 Symmetry=eg - MO Center= 5.0D-17, 9.2D-17, -3.0D-11, r^2= 1.6D+00 + Vector 195 Occ=0.000000D+00 E= 8.965811D+01 Symmetry=eg + MO Center= -6.0D-19, -3.5D-19, -1.7D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 1.040478 1 Au d -1 168 1.040478 2 Au d -1 - 62 -0.879183 1 Au d -1 173 -0.879183 2 Au d -1 - 59 0.709819 1 Au d 1 170 0.709819 2 Au d 1 - 52 -0.629685 1 Au d -1 163 -0.629685 2 Au d -1 - 64 -0.599783 1 Au d 1 175 -0.599783 2 Au d 1 + 59 1.087939 1 Au d 1 170 1.087939 2 Au d 1 + 64 -0.919287 1 Au d 1 175 -0.919287 2 Au d 1 + 54 -0.658408 1 Au d 1 165 -0.658408 2 Au d 1 + 57 -0.634685 1 Au d -1 168 -0.634685 2 Au d -1 + 62 0.536296 1 Au d -1 69 0.537715 1 Au d 1 - Vector 196 Occ=0.000000D+00 E= 8.965810D+01 Symmetry=eg - MO Center= 1.7D-16, -9.4D-17, -2.9D-11, r^2= 1.6D+00 + Vector 196 Occ=0.000000D+00 E= 8.965811D+01 Symmetry=eg + MO Center= 5.1D-19, -8.7D-19, 1.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 1.040478 1 Au d 1 170 1.040478 2 Au d 1 - 64 -0.879183 1 Au d 1 175 -0.879183 2 Au d 1 - 57 -0.709819 1 Au d -1 168 -0.709819 2 Au d -1 - 54 -0.629685 1 Au d 1 165 -0.629685 2 Au d 1 - 62 0.599783 1 Au d -1 173 0.599783 2 Au d -1 + 57 1.087939 1 Au d -1 168 1.087939 2 Au d -1 + 62 -0.919287 1 Au d -1 173 -0.919287 2 Au d -1 + 52 -0.658408 1 Au d -1 163 -0.658408 2 Au d -1 + 59 0.634685 1 Au d 1 170 0.634685 2 Au d 1 + 64 -0.536296 1 Au d 1 67 0.537715 1 Au d -1 - Vector 197 Occ=0.000000D+00 E= 8.967494D+01 Symmetry=a1g - MO Center= 4.5D-18, -7.0D-17, 4.0D-11, r^2= 1.6D+00 + Vector 197 Occ=0.000000D+00 E= 8.967496D+01 Symmetry=a1g + MO Center= 7.5D-17, 1.3D-16, 8.1D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.259554 1 Au d 0 169 1.259554 2 Au d 0 63 -1.064890 1 Au d 0 174 -1.064890 2 Au d 0 53 -0.762142 1 Au d 0 164 -0.762142 2 Au d 0 68 0.624331 1 Au d 0 179 0.624331 2 Au d 0 - 73 -0.327397 1 Au d 0 184 -0.327397 2 Au d 0 + 73 -0.327398 1 Au d 0 184 -0.327398 2 Au d 0 - Vector 198 Occ=0.000000D+00 E= 8.968048D+01 Symmetry=a2u - MO Center= 4.7D-19, 5.7D-19, -4.0D-11, r^2= 1.6D+00 + Vector 198 Occ=0.000000D+00 E= 8.968049D+01 Symmetry=a2u + MO Center= 1.0D-19, 1.0D-19, -8.1D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.258915 1 Au d 0 169 -1.258915 2 Au d 0 63 -1.064435 1 Au d 0 174 1.064435 2 Au d 0 53 -0.761724 1 Au d 0 164 0.761724 2 Au d 0 68 0.623879 1 Au d 0 179 -0.623879 2 Au d 0 - 10 -0.329531 1 Au s 121 0.329531 2 Au s + 10 -0.329521 1 Au s 121 0.329521 2 Au s Vector 199 Occ=0.000000D+00 E= 2.171777D+02 Symmetry=eu - MO Center= 6.1D-18, -1.0D-16, 4.3D-16, r^2= 1.6D+00 + MO Center= -2.0D-15, -3.5D-15, 5.0D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 2.272966 1 Au py 139 2.272966 2 Au py - 25 -1.989779 1 Au py 136 -1.989779 2 Au py - 31 -1.692464 1 Au py 142 -1.692464 2 Au py - 34 1.044046 1 Au py 145 1.044046 2 Au py - 27 1.036263 1 Au px 138 1.036263 2 Au px + 28 2.158152 1 Au py 139 2.158152 2 Au py + 25 -1.889270 1 Au py 136 -1.889270 2 Au py + 31 -1.606973 1 Au py 142 -1.606973 2 Au py + 27 1.258013 1 Au px 138 1.258013 2 Au px + 24 -1.101278 1 Au px 135 -1.101278 2 Au px Vector 200 Occ=0.000000D+00 E= 2.171777D+02 Symmetry=eu - MO Center= -8.1D-17, 3.9D-17, 1.6D-11, r^2= 1.6D+00 + MO Center= -2.4D-19, 1.4D-19, 1.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 2.272966 1 Au px 138 2.272966 2 Au px - 24 -1.989779 1 Au px 135 -1.989779 2 Au px - 30 -1.692464 1 Au px 141 -1.692464 2 Au px - 33 1.044046 1 Au px 144 1.044046 2 Au px - 28 -1.036263 1 Au py 139 -1.036263 2 Au py + 27 2.158152 1 Au px 138 2.158152 2 Au px + 24 -1.889270 1 Au px 135 -1.889270 2 Au px + 30 -1.606973 1 Au px 141 -1.606973 2 Au px + 28 -1.258013 1 Au py 139 -1.258013 2 Au py + 25 1.101278 1 Au py 136 1.101278 2 Au py Vector 201 Occ=0.000000D+00 E= 2.172077D+02 Symmetry=eg - MO Center= -1.8D-18, -9.5D-18, -3.1D-12, r^2= 1.6D+00 + MO Center= -5.4D-16, 7.6D-16, -5.4D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.963869 1 Au px 138 -1.963869 2 Au px - 24 -1.718854 1 Au px 135 1.718854 2 Au px - 28 1.544977 1 Au py 139 -1.544977 2 Au py - 30 -1.463111 1 Au px 141 1.463111 2 Au px - 25 -1.352223 1 Au py 136 1.352223 2 Au py + 28 2.028581 1 Au py 139 -2.028581 2 Au py + 25 -1.775492 1 Au py 136 1.775492 2 Au py + 31 -1.511322 1 Au py 142 1.511322 2 Au py + 27 -1.458971 1 Au px 138 1.458971 2 Au px + 24 1.276947 1 Au px 135 -1.276947 2 Au px Vector 202 Occ=0.000000D+00 E= 2.172077D+02 Symmetry=eg - MO Center= -3.4D-17, 4.0D-18, -1.3D-11, r^2= 1.6D+00 + MO Center= -5.4D-18, -3.9D-18, -4.4D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.963869 1 Au py 139 -1.963869 2 Au py - 25 -1.718854 1 Au py 136 1.718854 2 Au py - 27 -1.544977 1 Au px 138 1.544977 2 Au px - 31 -1.463111 1 Au py 142 1.463111 2 Au py - 24 1.352223 1 Au px 135 -1.352223 2 Au px + 27 2.028581 1 Au px 138 -2.028581 2 Au px + 24 -1.775492 1 Au px 135 1.775492 2 Au px + 30 -1.511322 1 Au px 141 1.511322 2 Au px + 28 1.458971 1 Au py 139 -1.458971 2 Au py + 25 -1.276947 1 Au py 136 1.276947 2 Au py - Vector 203 Occ=0.000000D+00 E= 2.172192D+02 Symmetry=a1g - MO Center= 2.9D-19, 2.3D-19, 2.2D-12, r^2= 1.6D+00 + Vector 203 Occ=0.000000D+00 E= 2.172185D+02 Symmetry=a1g + MO Center= 2.5D-21, 1.2D-19, 6.4D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.499013 1 Au pz 140 -2.499013 2 Au pz - 26 -2.187071 1 Au pz 137 2.187071 2 Au pz - 32 -1.862206 1 Au pz 143 1.862206 2 Au pz - 35 1.151398 1 Au pz 146 -1.151398 2 Au pz - 23 0.731590 1 Au pz 134 -0.731590 2 Au pz + 29 2.499008 1 Au pz 140 -2.499008 2 Au pz + 26 -2.187072 1 Au pz 137 2.187072 2 Au pz + 32 -1.862191 1 Au pz 143 1.862191 2 Au pz + 35 1.151367 1 Au pz 146 -1.151367 2 Au pz + 23 0.731592 1 Au pz 134 -0.731592 2 Au pz - Vector 204 Occ=0.000000D+00 E= 2.172939D+02 Symmetry=a2u - MO Center= 3.6D-18, 2.7D-18, -2.2D-12, r^2= 1.6D+00 + Vector 204 Occ=0.000000D+00 E= 2.172923D+02 Symmetry=a2u + MO Center= 1.1D-19, 9.8D-20, -6.6D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.500718 1 Au pz 140 2.500718 2 Au pz - 26 -2.187510 1 Au pz 137 -2.187510 2 Au pz - 32 -1.865928 1 Au pz 143 -1.865928 2 Au pz - 35 1.157766 1 Au pz 146 1.157766 2 Au pz - 23 0.731598 1 Au pz 134 0.731598 2 Au pz + 29 2.500709 1 Au pz 140 2.500709 2 Au pz + 26 -2.187514 1 Au pz 137 -2.187514 2 Au pz + 32 -1.865894 1 Au pz 143 -1.865894 2 Au pz + 35 1.157696 1 Au pz 146 1.157696 2 Au pz + 23 0.731604 1 Au pz 134 0.731604 2 Au pz - Vector 205 Occ=0.000000D+00 E= 3.854691D+02 Symmetry=a1g - MO Center= 1.0D-21, -4.3D-22, -9.3D-11, r^2= 1.6D+00 + Vector 205 Occ=0.000000D+00 E= 3.854692D+02 Symmetry=a1g + MO Center= -6.5D-21, 9.7D-21, -6.2D-13, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -7.950133 1 Au s 120 -7.950133 2 Au s - 8 7.872492 1 Au s 119 7.872492 2 Au s + 8 7.872493 1 Au s 119 7.872493 2 Au s 10 6.070389 1 Au s 121 6.070389 2 Au s - 7 -4.713361 1 Au s 118 -4.713361 2 Au s - 11 -4.081064 1 Au s 122 -4.081064 2 Au s + 7 -4.713363 1 Au s 118 -4.713363 2 Au s + 11 -4.081063 1 Au s 122 -4.081063 2 Au s - Vector 206 Occ=0.000000D+00 E= 3.857352D+02 Symmetry=a2u - MO Center= -5.0D-20, 5.0D-20, 9.3D-11, r^2= 1.6D+00 + Vector 206 Occ=0.000000D+00 E= 3.857353D+02 Symmetry=a2u + MO Center= -2.3D-22, 1.7D-22, 6.8D-13, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -7.967548 1 Au s 120 7.967548 2 Au s 8 7.879812 1 Au s 119 -7.879812 2 Au s - 10 6.101566 1 Au s 121 -6.101566 2 Au s + 10 6.101567 1 Au s 121 -6.101567 2 Au s 7 -4.715201 1 Au s 118 4.715201 2 Au s - 11 -4.130070 1 Au s 122 4.130070 2 Au s + 11 -4.130073 1 Au s 122 4.130073 2 Au s Vector 207 Occ=0.000000D+00 E= 1.113536D+03 Symmetry=eu - MO Center= 1.2D-16, -7.2D-17, 7.2D-16, r^2= 1.6D+00 + MO Center= -5.8D-19, -1.0D-18, 4.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.746914 1 Au px 132 1.746914 2 Au px - 24 -1.637745 1 Au px 135 -1.637745 2 Au px - 27 1.096202 1 Au px 138 1.096202 2 Au px - 18 -0.981918 1 Au px 129 -0.981918 2 Au px - 22 -0.744546 1 Au py 133 -0.744546 2 Au py + 22 1.652581 1 Au py 133 1.652581 2 Au py + 25 -1.549307 1 Au py 136 -1.549307 2 Au py + 28 1.037007 1 Au py 139 1.037007 2 Au py + 21 0.935431 1 Au px 132 0.935431 2 Au px + 19 -0.928895 1 Au py 130 -0.928895 2 Au py Vector 208 Occ=0.000000D+00 E= 1.113536D+03 Symmetry=eu - MO Center= -5.2D-19, 1.7D-18, -6.1D-13, r^2= 1.6D+00 + MO Center= 6.1D-17, -3.5D-17, 1.0D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.746914 1 Au py 133 1.746914 2 Au py - 25 -1.637745 1 Au py 136 -1.637745 2 Au py - 28 1.096202 1 Au py 139 1.096202 2 Au py - 19 -0.981918 1 Au py 130 -0.981918 2 Au py - 21 0.744546 1 Au px 132 0.744546 2 Au px + 21 1.652581 1 Au px 132 1.652581 2 Au px + 24 -1.549307 1 Au px 135 -1.549307 2 Au px + 27 1.037007 1 Au px 138 1.037007 2 Au px + 22 -0.935431 1 Au py 133 -0.935431 2 Au py + 18 -0.928895 1 Au px 129 -0.928895 2 Au px Vector 209 Occ=0.000000D+00 E= 1.113558D+03 Symmetry=eg - MO Center= -5.6D-18, 1.8D-19, -3.8D-12, r^2= 1.6D+00 + MO Center= 3.2D-19, -4.3D-19, 7.8D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.481923 1 Au px 132 -1.481923 2 Au px - 24 -1.389408 1 Au px 135 1.389408 2 Au px - 22 1.187513 1 Au py 133 -1.187513 2 Au py - 25 -1.113377 1 Au py 136 1.113377 2 Au py - 27 0.930156 1 Au px 138 -0.930156 2 Au px + 22 1.521581 1 Au py 133 -1.521581 2 Au py + 25 -1.426589 1 Au py 136 1.426589 2 Au py + 21 -1.136255 1 Au px 132 1.136255 2 Au px + 24 1.065320 1 Au px 135 -1.065320 2 Au px + 28 0.955048 1 Au py 139 -0.955048 2 Au py Vector 210 Occ=0.000000D+00 E= 1.113558D+03 Symmetry=eg - MO Center= 3.7D-19, -4.3D-19, 4.4D-12, r^2= 1.6D+00 + MO Center= -1.7D-17, -1.3D-17, -1.8D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.481923 1 Au py 133 -1.481923 2 Au py - 25 -1.389408 1 Au py 136 1.389408 2 Au py - 21 -1.187513 1 Au px 132 1.187513 2 Au px - 24 1.113377 1 Au px 135 -1.113377 2 Au px - 28 0.930156 1 Au py 139 -0.930156 2 Au py + 21 1.521581 1 Au px 132 -1.521581 2 Au px + 24 -1.426589 1 Au px 135 1.426589 2 Au px + 22 1.136255 1 Au py 133 -1.136255 2 Au py + 25 -1.065320 1 Au py 136 1.065320 2 Au py + 27 0.955048 1 Au px 138 -0.955048 2 Au px - Vector 211 Occ=0.000000D+00 E= 1.113567D+03 Symmetry=a1g - MO Center= -6.0D-21, 6.6D-22, -1.5D-13, r^2= 1.6D+00 + Vector 211 Occ=0.000000D+00 E= 1.113566D+03 Symmetry=a1g + MO Center= -5.6D-21, 2.7D-21, -4.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.899046 1 Au pz 134 -1.899046 2 Au pz - 26 -1.780539 1 Au pz 137 1.780539 2 Au pz - 29 1.192097 1 Au pz 140 -1.192097 2 Au pz + 23 1.899045 1 Au pz 134 -1.899045 2 Au pz + 26 -1.780536 1 Au pz 137 1.780536 2 Au pz + 29 1.192091 1 Au pz 140 -1.192091 2 Au pz 20 -1.067389 1 Au pz 131 1.067389 2 Au pz - 32 -0.715116 1 Au pz 143 0.715116 2 Au pz + 32 -0.715107 1 Au pz 143 0.715107 2 Au pz - Vector 212 Occ=0.000000D+00 E= 1.113619D+03 Symmetry=a2u - MO Center= -6.8D-21, 8.2D-22, 1.5D-13, r^2= 1.6D+00 + Vector 212 Occ=0.000000D+00 E= 1.113617D+03 Symmetry=a2u + MO Center= 7.4D-18, 5.5D-18, 2.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.899190 1 Au pz 134 1.899190 2 Au pz - 26 -1.780965 1 Au pz 137 -1.780965 2 Au pz - 29 1.192920 1 Au pz 140 1.192920 2 Au pz + 23 1.899189 1 Au pz 134 1.899189 2 Au pz + 26 -1.780958 1 Au pz 137 -1.780958 2 Au pz + 29 1.192907 1 Au pz 140 1.192907 2 Au pz 20 -1.067400 1 Au pz 131 -1.067400 2 Au pz - 32 -0.716515 1 Au pz 143 -0.716515 2 Au pz + 32 -0.716492 1 Au pz 143 -0.716492 2 Au pz - Vector 213 Occ=0.000000D+00 E= 1.412635D+03 Symmetry=a1g - MO Center= 4.5D-24, 3.5D-23, -5.0D-15, r^2= 1.6D+00 + Vector 213 Occ=0.000000D+00 E= 1.412636D+03 Symmetry=a1g + MO Center= 3.0D-18, -1.7D-18, -5.4D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 7.781949 1 Au s 118 7.781949 2 Au s @@ -2774,93 +2786,93 @@ File balance: exchanges= 1 moved= 120 time= 0.1 9 4.640397 1 Au s 120 4.640397 2 Au s 10 -3.029232 1 Au s 121 -3.029232 2 Au s - Vector 214 Occ=0.000000D+00 E= 1.412866D+03 Symmetry=a2u - MO Center= -1.5D-21, -1.0D-21, 2.0D-14, r^2= 1.6D+00 + Vector 214 Occ=0.000000D+00 E= 1.412867D+03 Symmetry=a2u + MO Center= 4.6D-19, 3.5D-19, -8.8D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 7.785084 1 Au s 118 -7.785084 2 Au s 8 -6.637928 1 Au s 119 6.637928 2 Au s 6 -6.049877 1 Au s 117 6.049877 2 Au s - 9 4.650680 1 Au s 120 -4.650680 2 Au s - 10 -3.044880 1 Au s 121 3.044880 2 Au s + 9 4.650682 1 Au s 120 -4.650682 2 Au s + 10 -3.044882 1 Au s 121 3.044882 2 Au s - Vector 215 Occ=0.000000D+00 E= 4.358479D+03 Symmetry=a1g - MO Center= 4.1D-23, 5.2D-23, 1.7D-15, r^2= 1.6D+00 + Vector 215 Occ=0.000000D+00 E= 4.358480D+03 Symmetry=a1g + MO Center= 7.6D-21, -3.3D-21, 4.7D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.193815 1 Au s 117 7.193815 2 Au s - 5 -6.446660 1 Au s 116 -6.446660 2 Au s + 5 -6.446661 1 Au s 116 -6.446661 2 Au s 7 -5.632270 1 Au s 118 -5.632270 2 Au s - 8 3.798678 1 Au s 119 3.798678 2 Au s - 4 2.962297 1 Au s 115 2.962297 2 Au s + 8 3.798677 1 Au s 119 3.798677 2 Au s + 4 2.962299 1 Au s 115 2.962299 2 Au s Vector 216 Occ=0.000000D+00 E= 4.358681D+03 Symmetry=a2u - MO Center= -2.2D-24, -4.4D-24, 1.1D-14, r^2= 1.6D+00 + MO Center= 2.1D-23, 1.8D-23, -3.9D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 7.195069 1 Au s 117 -7.195069 2 Au s - 5 -6.447130 1 Au s 116 6.447130 2 Au s + 6 7.195070 1 Au s 117 -7.195070 2 Au s + 5 -6.447131 1 Au s 116 6.447131 2 Au s 7 -5.634574 1 Au s 118 5.634574 2 Au s 8 3.802300 1 Au s 119 -3.802300 2 Au s - 4 2.962382 1 Au s 115 -2.962382 2 Au s + 4 2.962384 1 Au s 115 -2.962384 2 Au s - Vector 217 Occ=0.000000D+00 E= 1.194616D+04 Symmetry=a1g - MO Center= -2.3D-22, 2.0D-22, 5.9D-12, r^2= 1.6D+00 + Vector 217 Occ=0.000000D+00 E= 1.194617D+04 Symmetry=a1g + MO Center= 4.0D-21, -2.3D-21, -9.6D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -6.489862 1 Au s 116 -6.489862 2 Au s - 4 6.162283 1 Au s 115 6.162283 2 Au s - 6 4.914745 1 Au s 117 4.914745 2 Au s - 7 -3.276544 1 Au s 118 -3.276544 2 Au s - 3 -2.939365 1 Au s 114 -2.939365 2 Au s + 5 -6.489861 1 Au s 116 -6.489861 2 Au s + 4 6.162282 1 Au s 115 6.162282 2 Au s + 6 4.914744 1 Au s 117 4.914744 2 Au s + 7 -3.276543 1 Au s 118 -3.276543 2 Au s + 3 -2.939364 1 Au s 114 -2.939364 2 Au s - Vector 218 Occ=0.000000D+00 E= 1.194634D+04 Symmetry=a2u - MO Center= 1.5D-24, 9.6D-25, -5.9D-12, r^2= 1.6D+00 + Vector 218 Occ=0.000000D+00 E= 1.194635D+04 Symmetry=a2u + MO Center= -3.2D-23, -2.4D-23, -3.1D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -6.490351 1 Au s 116 6.490351 2 Au s - 4 6.162477 1 Au s 115 -6.162477 2 Au s - 6 4.915612 1 Au s 117 -4.915612 2 Au s + 5 -6.490350 1 Au s 116 6.490350 2 Au s + 4 6.162476 1 Au s 115 -6.162476 2 Au s + 6 4.915611 1 Au s 117 -4.915611 2 Au s 7 -3.277887 1 Au s 118 3.277887 2 Au s - 3 -2.939400 1 Au s 114 2.939400 2 Au s + 3 -2.939399 1 Au s 114 2.939399 2 Au s Vector 219 Occ=0.000000D+00 E= 3.004233D+04 Symmetry=a1g - MO Center= 7.3D-24, -3.3D-24, 4.0D-15, r^2= 1.6D+00 + MO Center= 1.2D-24, -2.4D-25, 1.1D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.711153 1 Au s 115 -5.711153 2 Au s - 3 5.371914 1 Au s 114 5.371914 2 Au s + 4 -5.711155 1 Au s 115 -5.711155 2 Au s + 3 5.371917 1 Au s 114 5.371917 2 Au s 5 4.339772 1 Au s 116 4.339772 2 Au s 6 -2.907237 1 Au s 117 -2.907237 2 Au s - 2 -2.335160 1 Au s 113 -2.335160 2 Au s + 2 -2.335162 1 Au s 113 -2.335162 2 Au s - Vector 220 Occ=0.000000D+00 E= 3.004248D+04 Symmetry=a2u - MO Center= 2.3D-25, 1.5D-25, 1.7D-15, r^2= 1.6D+00 + Vector 220 Occ=0.000000D+00 E= 3.004249D+04 Symmetry=a2u + MO Center= -3.5D-26, 1.1D-26, -1.1D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.711340 1 Au s 115 5.711340 2 Au s - 3 5.371988 1 Au s 114 -5.371988 2 Au s + 4 -5.711341 1 Au s 115 5.711341 2 Au s + 3 5.371990 1 Au s 114 -5.371990 2 Au s 5 4.340102 1 Au s 116 -4.340102 2 Au s 6 -2.907749 1 Au s 117 2.907749 2 Au s - 2 -2.335172 1 Au s 113 2.335172 2 Au s + 2 -2.335174 1 Au s 113 2.335174 2 Au s - Vector 221 Occ=0.000000D+00 E= 8.798102D+04 Symmetry=a1g - MO Center= 6.4D-25, -3.0D-25, -9.3D-16, r^2= 1.6D+00 + Vector 221 Occ=0.000000D+00 E= 8.798141D+04 Symmetry=a1g + MO Center= 2.1D-27, -3.9D-27, -8.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.068227 1 Au s 114 4.068227 2 Au s - 4 -3.363892 1 Au s 115 -3.363892 2 Au s - 2 -3.257353 1 Au s 113 -3.257353 2 Au s + 3 4.068224 1 Au s 114 4.068224 2 Au s + 4 -3.363891 1 Au s 115 -3.363891 2 Au s + 2 -3.257351 1 Au s 113 -3.257351 2 Au s 5 2.370321 1 Au s 116 2.370321 2 Au s 6 -1.580502 1 Au s 117 -1.580502 2 Au s - Vector 222 Occ=0.000000D+00 E= 8.798117D+04 Symmetry=a2u - MO Center= -4.5D-26, -3.7D-26, 1.5D-14, r^2= 1.6D+00 + Vector 222 Occ=0.000000D+00 E= 8.798155D+04 Symmetry=a2u + MO Center= 1.4D-27, 5.5D-27, -2.1D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.068283 1 Au s 114 -4.068283 2 Au s - 4 -3.364001 1 Au s 115 3.364001 2 Au s - 2 -3.257371 1 Au s 113 3.257371 2 Au s + 3 4.068280 1 Au s 114 -4.068280 2 Au s + 4 -3.364000 1 Au s 115 3.364000 2 Au s + 2 -3.257369 1 Au s 113 3.257369 2 Au s 5 2.370500 1 Au s 116 -2.370500 2 Au s 6 -1.580779 1 Au s 117 1.580779 2 Au s @@ -2886,18 +2898,15 @@ File balance: exchanges= 1 moved= 120 time= 0.1 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -40.562120 -20.281060 -20.281060 0.000000 + 2 2 0 0 -40.562678 -20.281339 -20.281339 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 -40.562120 -20.281060 -20.281060 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -40.562678 -20.281339 -20.281339 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -34.395074 -458.000788 -458.000788 881.606502 + 2 0 0 2 -34.390312 -457.998407 -457.998407 881.606502 - Parallel integral file used 422 records with 0 large values - - - Task times cpu: 24.7s wall: 30.7s + Task times cpu: 271.2s wall: 271.2s NWChem Input Module @@ -2909,30 +2918,25 @@ File balance: exchanges= 1 moved= 120 time= 0.1 array 0 => double precision sf 1(222,222), handle: -987 - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 334 319 8.08e+04 4.36e+04 2617 0 0 547 -number of processes/call -7.71e+13 -4.97e+13 -7.61e+14 0.00e+00 0.00e+00 -bytes total: 5.97e+08 3.10e+08 4.23e+08 0.00e+00 0.00e+00 4.38e+03 -bytes remote: 1.12e+08 2.73e+07 4.98e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 15376608 bytes - MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 66, address 0x7fb0e2c02718: + type of elements: double precision + number of elements: 33554432 + address of client space: 0x7fb0e2c02780 + index for client space: 17549118067393 + total number of bytes: 268435568 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 22 60 - current total bytes 0 0 - maximum total bytes 204190848 36324072 - maximum total K-bytes 204191 36325 - maximum total M-bytes 205 37 + current number of blocks 1 0 + maximum number of blocks 20 64 + current total bytes 268435568 0 + maximum total bytes 271003688 32810136 + maximum total K-bytes 271004 32811 + maximum total M-bytes 272 33 CITATION @@ -2988,4 +2992,4 @@ MA usage statistics: T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 24.7s wall: 30.7s + Total times cpu: 271.3s wall: 271.3s diff --git a/QA/tests/dft_feco5/dft_feco5.nw b/QA/tests/dft_feco5/dft_feco5.nw index 1851f35f88..3c37fd8334 100644 --- a/QA/tests/dft_feco5/dft_feco5.nw +++ b/QA/tests/dft_feco5/dft_feco5.nw @@ -30,6 +30,7 @@ basis "cd basis" end dft +convergence energy 1d-9 end title "case t19 --- Default DFT (energy)" task dft energy diff --git a/QA/tests/dft_feco5/dft_feco5.out b/QA/tests/dft_feco5/dft_feco5.out index 6527d55670..a49ae320bb 100644 --- a/QA/tests/dft_feco5/dft_feco5.out +++ b/QA/tests/dft_feco5/dft_feco5.out @@ -36,6 +36,7 @@ basis "cd basis" end dft +convergence energy 1d-9 end title "case t19 --- Default DFT (energy)" task dft energy @@ -114,9 +115,9 @@ task dft energy hostname = WE40672 program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Fri Jan 28 17:01:50 2022 + date = Fri Feb 4 15:22:03 2022 - compiled = Fri_Jan_28_16:58:34_2022 + compiled = Thu_Feb_03_11:51:49_2022 source = /Users/edo/nwchem/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-3195-g27fae8c638 @@ -126,7 +127,7 @@ task dft energy prefix = dft_feco5. data base = ./dft_feco5.db status = startup - nproc = 3 + nproc = 1 time left = -1s @@ -599,6 +600,10 @@ task dft energy Caching 1-el integrals Rotation of axis + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. General Information ------------------- @@ -617,7 +622,7 @@ task dft energy A Charge density fitting basis will be used. CD basis - number of functions: 395 number of shells: 150 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -657,11 +662,11 @@ task dft energy Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-10 Superposition of Atomic Density Guess @@ -702,70 +707,71 @@ task dft energy 51 e" 52 e' 53 e' 54 a2" 55 a2' 56 e' 57 e' 58 a1' - Time after variat. SCF: 0.7 + Time after variat. SCF: 1.1 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 12235520. - This is reduced with Schwarz screening to: 5806895. - Incore requires a per proc buffer size of: 2251106. + This is reduced with Schwarz screening to: 6233100. + Incore requires a per proc buffer size of: 6233101. Minimum dble words available (all nodes) is: 104376932 - This is reduced (for later use) to: 103957173 - proc 0 Suggested buffer size is: 2251106 - Max Suggested buffer size is: 2251106 + This is reduced (for later use) to: 103668063 + proc 0 Suggested buffer size is: 6233101 + Max Suggested buffer size is: 6233101 no. integral batches is: 1000 - 2.251 MW buffer allocated for incore 3-center + 6.233 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 0.9 + Time prior to 1st pass: 1.6 Grid_pts file = ./dft_feco5.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 337750284 + Max. records in memory = 67 Max. recs in file = ********* Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 18.34 18344843 - Stack Space remaining (MW): 49.94 49942436 + Heap Space remaining (MW): 17.80 17804131 + Stack Space remaining (MW): 45.96 45960436 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1822.8238774484 -2.62D+03 6.20D-02 9.95D+00 1.1 - d= 0,ls=0.0,diis 2 -1811.2269261005 1.16D+01 7.18D-02 6.78D+01 1.3 - d= 0,ls=0.0,diis 3 -1819.6761946098 -8.45D+00 9.88D-03 3.75D+01 1.5 - d= 0,ls=0.0,diis 4 -1821.7870724210 -2.11D+00 3.10D-03 1.88D+01 1.7 - d= 0,ls=0.0,diis 5 -1821.2546117268 5.32D-01 3.05D-03 2.34D+01 1.9 - d= 0,ls=0.0,diis 6 -1821.5446553073 -2.90D-01 4.72D-03 2.13D+01 2.0 - d= 0,ls=0.0,diis 7 -1821.9353976373 -3.91D-01 5.47D-03 1.80D+01 2.2 - d= 0,ls=0.0,diis 8 -1821.6794325430 2.56D-01 2.03D-03 1.97D+01 2.4 - d= 0,ls=0.0,diis 9 -1821.7478987079 -6.85D-02 2.58D-05 1.90D+01 2.6 + d= 0,ls=0.0,diis 1 -1822.8238771021 -2.62D+03 6.20D-02 9.95D+00 1.9 + d= 0,ls=0.0,diis 2 -1811.2269233965 1.16D+01 7.18D-02 6.78D+01 2.2 + d= 0,ls=0.0,diis 3 -1819.6761946966 -8.45D+00 9.88D-03 3.75D+01 2.4 + d= 0,ls=0.0,diis 4 -1821.7870729684 -2.11D+00 3.10D-03 1.88D+01 2.6 + d= 0,ls=0.0,diis 5 -1821.2546120655 5.32D-01 3.05D-03 2.34D+01 2.8 + d= 0,ls=0.0,diis 6 -1821.5446538597 -2.90D-01 4.72D-03 2.13D+01 3.0 + d= 0,ls=0.0,diis 7 -1821.9353986452 -3.91D-01 5.47D-03 1.80D+01 3.3 + d= 0,ls=0.0,diis 8 -1821.6794348129 2.56D-01 2.03D-03 1.97D+01 3.5 + d= 0,ls=0.0,diis 9 -1821.7478985380 -6.85D-02 2.58D-05 1.90D+01 3.7 Resetting Diis - d= 0,ls=0.0,diis 10 -1821.7460939935 1.80D-03 1.30D-03 1.90D+01 2.8 - d= 0,ls=0.0,diis 11 -1821.6761357808 7.00D-02 9.38D-02 1.95D+01 3.0 - d= 0,ls=0.0,diis 12 -1802.9471224387 1.87D+01 6.83D-02 1.55D+02 3.2 - d= 0,ls=0.0,diis 13 -1816.8593021093 -1.39D+01 4.31D-02 5.88D+01 3.4 - d= 0,ls=0.0,diis 14 -1823.2755152606 -6.42D+00 1.45D-02 2.91D+00 3.6 - d= 0,ls=0.0,diis 15 -1823.5345056882 -2.59D-01 5.27D-03 1.41D+00 3.7 - d= 0,ls=0.0,diis 16 -1823.6259867643 -9.15D-02 2.99D-03 4.64D-01 3.9 - d= 0,ls=0.0,diis 17 -1823.6660538378 -4.01D-02 9.38D-04 1.87D-01 4.1 - d= 0,ls=0.0,diis 18 -1823.6490605694 1.70D-02 1.03D-03 4.07D-01 4.3 - d= 0,ls=0.0,diis 19 -1823.6668452133 -1.78D-02 1.69D-03 1.72D-01 4.5 - d= 0,ls=0.0,diis 20 -1823.6800558673 -1.32D-02 1.69D-04 1.56D-03 4.7 - d= 0,ls=0.0,diis 21 -1823.6802019441 -1.46D-04 2.71D-05 1.25D-05 4.9 - d= 0,ls=0.0,diis 22 -1823.6801992587 2.69D-06 2.46D-05 5.19D-05 5.1 - d= 0,ls=0.0,diis 23 -1823.6802030280 -3.77D-06 6.15D-06 2.21D-06 5.3 - d= 0,ls=0.0,diis 24 -1823.6802031949 -1.67D-07 9.87D-08 5.36D-10 5.5 + d= 0,ls=0.0,diis 10 -1821.7460939353 1.80D-03 1.30D-03 1.90D+01 3.9 + d= 0,ls=0.0,diis 11 -1821.6761350837 7.00D-02 9.38D-02 1.95D+01 4.2 + d= 0,ls=0.0,diis 12 -1802.9471161098 1.87D+01 6.83D-02 1.55D+02 4.4 + d= 0,ls=0.0,diis 13 -1816.8592876960 -1.39D+01 4.31D-02 5.88D+01 4.7 + d= 0,ls=0.0,diis 14 -1823.2755139123 -6.42D+00 1.45D-02 2.91D+00 5.0 + d= 0,ls=0.0,diis 15 -1823.5345047638 -2.59D-01 5.27D-03 1.41D+00 5.2 + d= 0,ls=0.0,diis 16 -1823.6259854415 -9.15D-02 2.99D-03 4.64D-01 5.5 + d= 0,ls=0.0,diis 17 -1823.6660516021 -4.01D-02 9.38D-04 1.87D-01 5.7 + d= 0,ls=0.0,diis 18 -1823.6490568744 1.70D-02 1.03D-03 4.07D-01 6.0 + d= 0,ls=0.0,diis 19 -1823.6668444561 -1.78D-02 1.69D-03 1.72D-01 6.2 + d= 0,ls=0.0,diis 20 -1823.6800556252 -1.32D-02 1.69D-04 1.56D-03 6.5 + d= 0,ls=0.0,diis 21 -1823.6802016988 -1.46D-04 2.71D-05 1.25D-05 6.8 + d= 0,ls=0.0,diis 22 -1823.6801990131 2.69D-06 2.46D-05 5.20D-05 7.0 + d= 0,ls=0.0,diis 23 -1823.6802027827 -3.77D-06 6.15D-06 2.21D-06 7.3 + d= 0,ls=0.0,diis 24 -1823.6802029496 -1.67D-07 9.87D-08 5.36D-10 7.6 + d= 0,ls=0.0,diis 25 -1823.6802029497 -3.46D-11 2.17D-08 1.38D-11 7.9 - Total DFT energy = -1823.680203194938 - One electron energy = -4105.877365099899 - Coulomb energy = 1601.847599309205 - Exchange-Corr. energy = -118.146055498434 + Total DFT energy = -1823.680202949684 + One electron energy = -4105.877279210947 + Coulomb energy = 1601.847508667155 + Exchange-Corr. energy = -118.146050500083 Nuclear repulsion energy = 798.495618094190 - Numeric. integr. density = 95.999997483329 + Numeric. integr. density = 95.999997074472 - Total iterative time = 4.6s + Total iterative time = 6.3s @@ -786,315 +792,315 @@ task dft energy ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.541970D+02 Symmetry=a1' - MO Center= -1.8D-20, -4.4D-21, 2.0D-20, r^2= 1.3D-03 + MO Center= -9.0D-20, -9.6D-20, -1.4D-20, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995585 1 Fe s 4 -0.030308 1 Fe s Vector 2 Occ=2.000000D+00 E=-2.955251D+01 Symmetry=a1' - MO Center= 7.0D-18, -8.1D-18, -3.2D-17, r^2= 2.4D-02 + MO Center= 4.8D-21, 4.5D-21, -1.2D-21, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.045683 1 Fe s 1 -0.332832 1 Fe s Vector 3 Occ=2.000000D+00 E=-2.556163D+01 Symmetry=a2" - MO Center= 4.1D-21, -2.2D-20, -1.0D-17, r^2= 1.9D-02 + MO Center= -8.0D-21, -1.4D-20, 5.0D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.993895 1 Fe pz Vector 4 Occ=2.000000D+00 E=-2.554755D+01 Symmetry=e' - MO Center= -2.6D-06, -6.0D-06, -2.9D-19, r^2= 1.9D-02 + MO Center= 4.2D-06, 5.0D-06, -1.3D-21, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.823073 1 Fe py 6 -0.557307 1 Fe px + 6 0.732682 1 Fe px 7 0.671726 1 Fe py Vector 5 Occ=2.000000D+00 E=-2.554755D+01 Symmetry=e' - MO Center= 2.6D-06, 6.0D-06, 7.9D-22, r^2= 1.9D-02 + MO Center= -4.2D-06, -5.0D-06, -9.1D-23, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.823073 1 Fe px 7 0.557307 1 Fe py + 7 -0.732682 1 Fe py 6 0.671726 1 Fe px Vector 6 Occ=2.000000D+00 E=-1.872439D+01 Symmetry=a1' - MO Center= 1.5D-17, -2.5D-17, -8.6D-09, r^2= 8.8D+00 + MO Center= -6.4D-22, -1.7D-22, -1.4D-15, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.705566 4 O s 72 0.705566 5 O s Vector 7 Occ=2.000000D+00 E=-1.872439D+01 Symmetry=a2" - MO Center= 6.9D-18, 1.8D-17, 8.6D-09, r^2= 8.8D+00 + MO Center= 1.3D-17, 1.0D-17, 1.5D-15, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.705517 4 O s 72 -0.705517 5 O s Vector 8 Occ=2.000000D+00 E=-1.871442D+01 Symmetry=a1' - MO Center= -6.3D-09, 2.7D-09, 1.8D-17, r^2= 8.9D+00 + MO Center= -4.1D-16, -4.8D-16, -3.5D-17, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.576074 9 O s 147 0.576074 10 O s 162 0.576074 11 O s Vector 9 Occ=2.000000D+00 E=-1.871442D+01 Symmetry=e' - MO Center= 1.1D+00, 9.8D-01, 1.5D-23, r^2= 6.7D+00 + MO Center= 1.4D+00, -4.9D-01, -4.0D-24, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.814239 9 O s 162 -0.429483 11 O s - 147 -0.384756 10 O s + 162 -0.719425 11 O s 132 0.690710 9 O s + 147 0.028715 10 O s Vector 10 Occ=2.000000D+00 E=-1.871442D+01 Symmetry=e' - MO Center= -1.1D+00, -9.8D-01, -2.1D-25, r^2= 6.7D+00 + MO Center= -1.4D+00, 4.9D-01, 3.1D-23, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 0.718063 10 O s 162 -0.692240 11 O s - 132 -0.025823 9 O s + 147 0.814142 10 O s 132 -0.431939 9 O s + 162 -0.382203 11 O s Vector 11 Occ=2.000000D+00 E=-9.950001D+00 Symmetry=a1' - MO Center= 1.1D-16, 1.5D-16, 2.7D-09, r^2= 3.3D+00 + MO Center= 1.9D-21, -6.5D-23, 3.6D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.705770 2 C s 42 0.705770 3 C s Vector 12 Occ=2.000000D+00 E=-9.949997D+00 Symmetry=a2" - MO Center= 2.2D-22, -3.4D-22, -2.7D-09, r^2= 3.3D+00 + MO Center= 7.5D-22, 1.0D-22, -1.1D-15, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.705656 2 C s 42 -0.705656 3 C s Vector 13 Occ=2.000000D+00 E=-9.938565D+00 Symmetry=a1' - MO Center= 2.2D-16, 2.2D-16, 7.1D-21, r^2= 3.4D+00 + MO Center= 4.1D-10, 2.0D-10, -2.6D-18, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.576226 6 C s 102 0.576226 7 C s 117 0.576226 8 C s Vector 14 Occ=2.000000D+00 E=-9.938562D+00 Symmetry=e' - MO Center= -6.3D-01, 6.6D-01, -1.1D-18, r^2= 2.5D+00 + MO Center= 2.8D-01, 8.7D-01, -3.1D-22, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.784408 7 C s 87 -0.583172 6 C s - 117 -0.201236 8 C s + 87 0.791710 6 C s 102 -0.562698 7 C s + 117 -0.229012 8 C s Vector 15 Occ=2.000000D+00 E=-9.938562D+00 Symmetry=e' - MO Center= 6.3D-01, -6.6D-01, -5.0D-19, r^2= 2.5D+00 + MO Center= -2.8D-01, -8.7D-01, -2.8D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 0.789572 8 C s 87 -0.569061 6 C s - 102 -0.220511 7 C s + 117 0.781968 8 C s 102 -0.589314 7 C s + 87 -0.192654 6 C s Vector 16 Occ=2.000000D+00 E=-3.312084D+00 Symmetry=a1' - MO Center= 3.6D-18, -5.3D-18, 1.5D-17, r^2= 2.2D-01 + MO Center= 1.6D-17, 7.3D-18, -4.6D-17, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.123992 1 Fe s 2 0.466397 1 Fe s - 1 -0.126940 1 Fe s 4 -0.046901 1 Fe s + 1 -0.126940 1 Fe s 4 -0.046902 1 Fe s Vector 17 Occ=2.000000D+00 E=-2.161250D+00 Symmetry=a2" - MO Center= 2.1D-19, 2.1D-19, 3.6D-19, r^2= 2.5D-01 + MO Center= 2.0D-19, 1.9D-19, 3.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.073643 1 Fe pz 8 -0.405669 1 Fe pz - 14 0.048940 1 Fe pz 29 -0.032349 2 C s - 44 0.032349 3 C s + 14 0.048940 1 Fe pz 29 -0.032350 2 C s + 44 0.032350 3 C s Vector 18 Occ=2.000000D+00 E=-2.132708D+00 Symmetry=e' - MO Center= 6.7D-04, -2.3D-03, 8.7D-21, r^2= 2.5D-01 + MO Center= -9.5D-04, 2.2D-03, -3.7D-20, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.040816 1 Fe py 7 -0.393152 1 Fe py - 9 -0.265005 1 Fe px 6 0.100102 1 Fe px - 119 0.031662 8 C s 13 0.026510 1 Fe py + 9 1.055791 1 Fe px 6 -0.398809 1 Fe px + 10 0.197055 1 Fe py 7 -0.074434 1 Fe py + 104 0.028563 7 C s 22 0.027542 1 Fe dxy + 12 0.026891 1 Fe px 89 -0.026118 6 C s Vector 19 Occ=2.000000D+00 E=-2.132708D+00 Symmetry=e' - MO Center= -6.7D-04, 2.3D-03, 4.4D-20, r^2= 2.5D-01 + MO Center= 9.5D-04, -2.2D-03, 6.5D-20, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.040816 1 Fe px 6 -0.393152 1 Fe px - 10 0.265005 1 Fe py 7 -0.100102 1 Fe py - 22 0.028707 1 Fe dxy 104 0.027618 7 C s - 89 -0.027223 6 C s 12 0.026510 1 Fe px + 10 1.055791 1 Fe py 7 -0.398809 1 Fe py + 9 -0.197055 1 Fe px 6 0.074434 1 Fe px + 119 0.031570 8 C s 13 0.026891 1 Fe py Vector 20 Occ=2.000000D+00 E=-1.070170D+00 Symmetry=a1' - MO Center= 6.0D-15, 7.2D-15, 1.8D-11, r^2= 7.3D+00 + MO Center= -6.4D-15, -5.9D-15, 5.4D-12, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 0.318095 4 O s 73 0.318095 5 O s - 59 -0.195533 4 O s 74 -0.195533 5 O s + 58 0.318096 4 O s 73 0.318096 5 O s + 59 -0.195526 4 O s 74 -0.195526 5 O s 32 -0.167651 2 C pz 47 0.167651 3 C pz 28 -0.164725 2 C s 43 -0.164725 3 C s - 57 -0.149923 4 O s 62 0.149495 4 O pz + 57 -0.149922 4 O s 62 0.149495 4 O pz - Vector 21 Occ=2.000000D+00 E=-1.070008D+00 Symmetry=a2" - MO Center= -6.6D-19, -6.8D-19, -1.8D-11, r^2= 7.3D+00 + Vector 21 Occ=2.000000D+00 E=-1.070007D+00 Symmetry=a2" + MO Center= -4.4D-16, -1.4D-16, -5.3D-12, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 0.321424 4 O s 73 -0.321424 5 O s - 59 -0.185899 4 O s 74 0.185899 5 O s - 32 -0.168290 2 C pz 47 -0.168290 3 C pz + 58 0.321423 4 O s 73 -0.321423 5 O s + 59 -0.185904 4 O s 74 0.185904 5 O s + 32 -0.168289 2 C pz 47 -0.168289 3 C pz 28 -0.166752 2 C s 43 0.166752 3 C s 57 -0.150223 4 O s 62 0.149759 4 O pz Vector 22 Occ=2.000000D+00 E=-1.059564D+00 Symmetry=a1' - MO Center= -7.5D-17, -1.7D-16, -2.8D-18, r^2= 7.4D+00 + MO Center= -1.3D-16, -2.3D-16, -2.8D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.261936 9 O s 148 0.261936 10 O s - 163 0.261936 11 O s 134 -0.148088 9 O s - 149 -0.148088 10 O s 164 -0.148088 11 O s + 163 0.261936 11 O s 134 -0.148089 9 O s + 149 -0.148089 10 O s 164 -0.148089 11 O s 88 -0.133087 6 C s 103 -0.133087 7 C s 118 -0.133087 8 C s 105 0.131405 7 C px - Vector 23 Occ=2.000000D+00 E=-1.059528D+00 Symmetry=e' - MO Center= 3.4D-01, -1.3D+00, -4.7D-16, r^2= 5.6D+00 + Vector 23 Occ=2.000000D+00 E=-1.059529D+00 Symmetry=e' + MO Center= -6.4D-01, -1.2D+00, 7.1D-17, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.369332 11 O s 164 -0.227861 11 O s - 118 -0.191553 8 C s 121 0.188047 8 C py - 133 -0.184660 9 O s 148 -0.184672 10 O s - 162 -0.174096 11 O s 166 -0.166385 11 O py - 134 0.113927 9 O s 149 0.113934 10 O s + 163 0.342302 11 O s 148 -0.291262 10 O s + 164 -0.211184 11 O s 149 0.179695 10 O s + 118 -0.177534 8 C s 121 0.174329 8 C py + 162 -0.161354 11 O s 166 -0.154227 11 O py + 103 0.151062 7 C s 105 -0.148370 7 C px - Vector 24 Occ=2.000000D+00 E=-1.059528D+00 Symmetry=e' - MO Center= -3.4D-01, 1.3D+00, -1.8D-16, r^2= 5.6D+00 + Vector 24 Occ=2.000000D+00 E=-1.059529D+00 Symmetry=e' + MO Center= 6.4D-01, 1.2D+00, -3.2D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 0.319854 9 O s 148 -0.319847 10 O s - 134 -0.197336 9 O s 149 0.197332 10 O s - 88 -0.165892 6 C s 103 0.165888 7 C s - 105 -0.162792 7 C px 132 -0.150773 9 O s - 147 0.150770 10 O s 150 0.144066 10 O px + 133 0.365788 9 O s 148 -0.227096 10 O s + 134 -0.225674 9 O s 88 -0.189715 6 C s + 132 -0.172425 9 O s 149 0.140108 10 O s + 163 -0.138692 11 O s 90 -0.136294 6 C px + 91 -0.136384 6 C py 135 0.120614 9 O px Vector 25 Occ=2.000000D+00 E=-5.739279D-01 Symmetry=a1' - MO Center= 1.0D-14, -2.7D-14, -1.5D-15, r^2= 4.6D+00 + MO Center= -1.4D-17, 8.5D-17, -8.7D-17, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.271574 1 Fe s 28 0.216002 2 C s - 43 0.216002 3 C s 29 0.185920 2 C s - 44 0.185920 3 C s 59 -0.142342 4 O s - 74 -0.142342 5 O s 88 0.140115 6 C s - 103 0.140115 7 C s 118 0.140115 8 C s + 43 0.216002 3 C s 29 0.185912 2 C s + 44 0.185912 3 C s 59 -0.142336 4 O s + 74 -0.142336 5 O s 88 0.140116 6 C s + 103 0.140116 7 C s 118 0.140116 8 C s Vector 26 Occ=2.000000D+00 E=-5.307929D-01 Symmetry=a2" - MO Center= 1.2D-14, -3.8D-15, -5.7D-14, r^2= 8.2D+00 + MO Center= 6.0D-18, 3.8D-18, 7.2D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.318013 4 O pz 77 0.318013 5 O pz 28 -0.262291 2 C s 43 0.262291 3 C s - 59 0.251685 4 O s 74 -0.251685 5 O s - 58 -0.201488 4 O s 73 0.201488 5 O s - 29 -0.165631 2 C s 44 0.165631 3 C s + 59 0.251694 4 O s 74 -0.251694 5 O s + 58 -0.201487 4 O s 73 0.201487 5 O s + 29 -0.165636 2 C s 44 0.165636 3 C s Vector 27 Occ=2.000000D+00 E=-5.221401D-01 Symmetry=e' - MO Center= -1.3D+00, 2.3D-01, 2.9D-15, r^2= 6.5D+00 + MO Center= 9.9D-01, 8.2D-01, 5.4D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 0.353067 10 O px 103 0.308568 7 C s - 149 -0.266066 10 O s 148 0.231517 10 O s - 166 -0.189622 11 O py 118 -0.165352 8 C s - 104 0.157193 7 C s 88 -0.143216 6 C s - 164 0.142577 11 O s 102 -0.138642 7 C s + 88 0.308502 6 C s 134 -0.266006 9 O s + 135 -0.258456 9 O px 136 -0.258325 9 O py + 133 0.231467 9 O s 16 -0.201050 1 Fe dxy + 166 -0.190219 11 O py 118 -0.166636 8 C s + 150 -0.161855 10 O px 89 0.157157 6 C s Vector 28 Occ=2.000000D+00 E=-5.221401D-01 Symmetry=e' - MO Center= 1.3D+00, -2.3D-01, -6.9D-19, r^2= 6.5D+00 + MO Center= -9.9D-01, -8.2D-01, -1.6D-18, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 -0.298158 11 O py 88 0.273618 6 C s - 118 -0.260838 8 C s 134 -0.235930 9 O s - 135 -0.229828 9 O px 136 -0.228520 9 O py - 164 0.224910 11 O s 133 0.205294 9 O s - 163 -0.195705 11 O s 16 -0.178316 1 Fe dxy + 150 0.314098 10 O px 166 -0.297777 11 O py + 103 0.274321 7 C s 118 -0.260020 8 C s + 149 -0.236533 10 O s 164 0.224202 11 O s + 148 0.205821 10 O s 163 -0.195091 11 O s + 104 0.139744 7 C s 119 -0.132459 8 C s - Vector 29 Occ=2.000000D+00 E=-5.183799D-01 Symmetry=a1' - MO Center= 9.2D-13, -2.9D-13, -1.4D-14, r^2= 8.5D+00 + Vector 29 Occ=2.000000D+00 E=-5.183798D-01 Symmetry=a1' + MO Center= -2.2D-13, -2.4D-13, 9.1D-16, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.239784 4 O pz 77 -0.239784 5 O pz - 150 0.196994 10 O px 166 0.196994 11 O py - 59 0.175210 4 O s 74 0.175210 5 O s - 29 -0.170219 2 C s 44 -0.170219 3 C s - 20 0.167229 1 Fe dzz 28 -0.163304 2 C s + 62 0.239783 4 O pz 77 -0.239783 5 O pz + 150 0.196995 10 O px 166 0.196995 11 O py + 59 0.175199 4 O s 74 0.175199 5 O s + 29 -0.170205 2 C s 44 -0.170205 3 C s + 20 0.167230 1 Fe dzz 28 -0.163305 2 C s Vector 30 Occ=2.000000D+00 E=-4.713069D-01 Symmetry=a1' - MO Center= 8.3D-14, -1.3D-14, 1.8D-13, r^2= 8.0D+00 + MO Center= -3.2D-15, -3.4D-15, -1.2D-17, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.312038 4 O pz 77 -0.312038 5 O pz - 32 -0.253123 2 C pz 47 0.253123 3 C pz + 62 0.312039 4 O pz 77 -0.312039 5 O pz + 32 -0.253122 2 C pz 47 0.253122 3 C pz 150 -0.202263 10 O px 166 -0.202263 11 O py - 3 0.186246 1 Fe s 20 -0.153827 1 Fe dzz - 59 0.152521 4 O s 74 0.152521 5 O s + 3 0.186246 1 Fe s 20 -0.153825 1 Fe dzz + 59 0.152516 4 O s 74 0.152516 5 O s Vector 31 Occ=2.000000D+00 E=-4.580969D-01 Symmetry=e" - MO Center= 2.3D-01, -3.4D-01, 5.6D-16, r^2= 6.6D+00 + MO Center= 4.0D-01, 3.0D-02, -6.7D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -0.316529 4 O py 76 0.316529 5 O py - 19 0.306933 1 Fe dyz 167 0.254220 11 O pz - 31 -0.250487 2 C py 46 0.250487 3 C py - 122 0.212562 8 C pz 137 -0.163657 9 O pz - 92 -0.136839 6 C pz 64 -0.111593 4 O py + 61 -0.289109 4 O py 76 0.289109 5 O py + 19 0.280344 1 Fe dyz 137 -0.241577 9 O pz + 31 -0.228788 2 C py 46 0.228788 3 C py + 92 -0.201991 6 C pz 167 0.198489 11 O pz + 122 0.165963 8 C pz 60 -0.132518 4 O px Vector 32 Occ=2.000000D+00 E=-4.580969D-01 Symmetry=e" - MO Center= -2.3D-01, 3.4D-01, 7.3D-13, r^2= 6.6D+00 + MO Center= -4.0D-01, -3.0D-02, -1.0D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -0.316529 4 O px 75 0.316529 5 O px - 17 0.306933 1 Fe dxz 30 -0.250487 2 C px - 45 0.250487 3 C px 152 0.241261 10 O pz - 107 0.201727 7 C pz 137 -0.199061 9 O pz - 92 -0.166442 6 C pz 63 -0.111593 4 O px + 60 -0.289109 4 O px 75 0.289109 5 O px + 17 0.280344 1 Fe dxz 152 0.254072 10 O pz + 30 -0.228788 2 C px 45 0.228788 3 C px + 107 0.212438 7 C pz 167 -0.164351 11 O pz + 122 -0.137420 8 C pz 61 0.132518 4 O py Vector 33 Occ=2.000000D+00 E=-4.495699D-01 Symmetry=e' - MO Center= 1.7D-01, -3.5D-03, 1.7D-13, r^2= 7.2D+00 + MO Center= -1.2D-01, -1.3D-01, 3.3D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.341111 4 O py 76 0.341111 5 O py - 31 0.245762 2 C py 46 0.245762 3 C py - 166 0.164593 11 O py 136 0.151103 9 O py - 60 0.137260 4 O px 75 0.137260 5 O px - 90 -0.128331 6 C px 121 -0.121264 8 C py + 61 -0.263211 4 O py 76 -0.263211 5 O py + 60 0.256743 4 O px 75 0.256743 5 O px + 31 -0.189637 2 C py 46 -0.189637 3 C py + 30 0.184977 2 C px 45 0.184977 3 C px + 166 -0.154330 11 O py 121 0.151292 8 C py Vector 34 Occ=2.000000D+00 E=-4.495699D-01 Symmetry=e' - MO Center= -1.7D-01, 3.5D-03, -1.2D-12, r^2= 7.2D+00 + MO Center= 1.2D-01, 1.3D-01, 2.4D-17, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.341111 4 O px 75 0.341111 5 O px - 30 0.245762 2 C px 45 0.245762 3 C px - 150 0.185277 10 O px 105 -0.164957 7 C px - 61 -0.137260 4 O py 76 -0.137260 5 O py - 63 0.120169 4 O px 78 0.120169 5 O px + 60 0.263211 4 O px 75 0.263211 5 O px + 61 0.256743 4 O py 76 0.256743 5 O py + 30 0.189637 2 C px 45 0.189637 3 C px + 31 0.184977 2 C py 46 0.184977 3 C py + 135 0.139324 9 O px 136 0.137826 9 O py - Vector 35 Occ=2.000000D+00 E=-4.487312D-01 Symmetry=a2" - MO Center= 9.8D-13, 1.2D-13, -1.1D-13, r^2= 7.0D+00 + Vector 35 Occ=2.000000D+00 E=-4.487313D-01 Symmetry=a2" + MO Center= -9.3D-17, -2.5D-16, -7.9D-16, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.269347 9 O pz 152 0.269347 10 O pz - 167 0.269347 11 O pz 62 0.213967 4 O pz + 137 0.269348 9 O pz 152 0.269348 10 O pz + 167 0.269348 11 O pz 62 0.213967 4 O pz 77 0.213967 5 O pz 92 0.206214 6 C pz 107 0.206214 7 C pz 122 0.206214 8 C pz 32 -0.198067 2 C pz 47 -0.198067 3 C pz - Vector 36 Occ=2.000000D+00 E=-4.347056D-01 Symmetry=e' - MO Center= 4.9D-01, -9.9D-01, 3.5D-15, r^2= 6.0D+00 + Vector 36 Occ=2.000000D+00 E=-4.347057D-01 Symmetry=e' + MO Center= 1.1D+00, 2.9D-01, -1.9D-13, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.452398 11 O px 120 0.318641 8 C px - 136 -0.240006 9 O py 16 0.228734 1 Fe dxy - 151 0.205957 10 O py 90 0.188402 6 C px - 168 0.168679 11 O px 135 0.150659 9 O px - 166 0.129293 11 O py 105 0.115478 7 C px + 136 -0.337224 9 O py 135 0.308836 9 O px + 165 0.308367 11 O px 90 0.241493 6 C px + 120 0.241291 8 C px 91 -0.208162 6 C py + 166 0.139669 11 O py 15 -0.136153 1 Fe dxx + 18 0.136153 1 Fe dyy 139 -0.124273 9 O py - Vector 37 Occ=2.000000D+00 E=-4.347056D-01 Symmetry=e' - MO Center= -4.9D-01, 9.9D-01, 1.3D-14, r^2= 6.0D+00 + Vector 37 Occ=2.000000D+00 E=-4.347057D-01 Symmetry=e' + MO Center= -1.1D+00, -2.9D-01, -1.6D-14, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 0.408136 10 O py 135 -0.303502 9 O px - 106 0.299537 7 C py 136 0.239183 9 O py - 91 0.226612 6 C py 16 0.164660 1 Fe dxy - 154 0.152777 10 O py 90 -0.151094 6 C px - 150 0.142461 10 O px 15 0.114367 1 Fe dxx + 151 0.446269 10 O py 165 0.337495 11 O px + 106 0.300813 7 C py 16 0.272306 1 Fe dxy + 120 0.208279 8 C px 154 0.165720 10 O py + 135 -0.139398 9 O px 168 0.124370 11 O px + 91 0.122449 6 C py 121 0.122651 8 C py - Vector 38 Occ=2.000000D+00 E=-4.278376D-01 Symmetry=a2' - MO Center= 1.9D-13, 4.0D-14, 1.1D-16, r^2= 7.8D+00 + Vector 38 Occ=2.000000D+00 E=-4.278377D-01 Symmetry=a2' + MO Center= 9.5D-14, -1.0D-13, -8.8D-17, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.350952 10 O py 165 -0.350952 11 O px @@ -1103,168 +1109,168 @@ task dft energy 90 0.164699 6 C px 91 -0.164699 6 C py 154 0.127938 10 O py 168 -0.127938 11 O px - Vector 39 Occ=2.000000D+00 E=-4.271425D-01 Symmetry=a1' - MO Center= 1.2D-15, -5.4D-15, 3.4D-15, r^2= 3.6D+00 + Vector 39 Occ=2.000000D+00 E=-4.271427D-01 Symmetry=a1' + MO Center= 7.5D-15, 6.1D-15, -4.5D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.492468 1 Fe dzz 15 -0.249636 1 Fe dxx + 20 0.492469 1 Fe dzz 15 -0.249636 1 Fe dxx 18 -0.249636 1 Fe dyy 105 0.215750 7 C px 121 0.215750 8 C py 32 0.188826 2 C pz - 47 -0.188826 3 C pz 150 -0.178559 10 O px - 166 -0.178559 11 O py 90 -0.157940 6 C px + 47 -0.188826 3 C pz 150 -0.178558 10 O px + 166 -0.178558 11 O py 90 -0.157940 6 C px - Vector 40 Occ=2.000000D+00 E=-4.270968D-01 Symmetry=e" - MO Center= 4.2D-01, 7.5D-01, 2.9D-14, r^2= 7.2D+00 + Vector 40 Occ=2.000000D+00 E=-4.270969D-01 Symmetry=e" + MO Center= 2.6D-01, 8.2D-01, 1.4D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.416414 9 O pz 92 0.258364 6 C pz - 152 -0.258962 10 O pz 60 -0.221771 4 O px - 75 0.221771 5 O px 61 -0.167048 4 O py - 76 0.167048 5 O py 107 -0.160673 7 C pz - 167 -0.157452 11 O pz 140 0.152970 9 O pz + 137 0.408722 9 O pz 152 -0.290010 10 O pz + 92 0.253592 6 C pz 60 -0.236992 4 O px + 75 0.236992 5 O px 107 -0.179936 7 C pz + 140 0.150144 9 O pz 61 -0.144647 4 O py + 76 0.144647 5 O py 30 -0.135749 2 C px - Vector 41 Occ=2.000000D+00 E=-4.270968D-01 Symmetry=e" - MO Center= -4.2D-01, -7.5D-01, 5.3D-14, r^2= 7.2D+00 + Vector 41 Occ=2.000000D+00 E=-4.270969D-01 Symmetry=e" + MO Center= -2.6D-01, -8.2D-01, 1.7D-13, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 0.389929 11 O pz 152 -0.331321 10 O pz - 122 0.241931 8 C pz 61 0.221771 4 O py - 76 -0.221771 5 O py 107 -0.205568 7 C pz - 60 -0.167048 4 O px 75 0.167048 5 O px - 170 0.143240 11 O pz 31 0.127031 2 C py + 167 0.403413 11 O pz 152 -0.304515 10 O pz + 122 0.250298 8 C pz 61 0.236992 4 O py + 76 -0.236992 5 O py 107 -0.188936 7 C pz + 170 0.148194 11 O pz 60 -0.144647 4 O px + 75 0.144647 5 O px 31 0.135749 2 C py Vector 42 Occ=2.000000D+00 E=-4.086715D-01 Symmetry=e' - MO Center= 5.2D-01, -7.0D-02, -2.5D-14, r^2= 4.9D+00 + MO Center= -3.4D-01, 4.0D-01, 6.7D-17, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.469770 1 Fe dxy 121 0.278022 8 C py - 90 0.237912 6 C px 166 -0.233206 11 O py - 61 0.223457 4 O py 76 0.223457 5 O py - 91 0.210538 6 C py 136 -0.204495 9 O py - 88 -0.160183 6 C s 118 0.148676 8 C s + 16 0.384549 1 Fe dxy 105 0.323050 7 C px + 150 -0.258673 10 O px 60 0.235726 4 O px + 75 0.235726 5 O px 91 0.204528 6 C py + 135 -0.190395 9 O px 15 -0.178007 1 Fe dxx + 18 0.178007 1 Fe dyy 103 0.170693 7 C s Vector 43 Occ=2.000000D+00 E=-4.086715D-01 Symmetry=e' - MO Center= -5.2D-01, 7.0D-02, 2.2D-13, r^2= 4.9D+00 + MO Center= 3.4D-01, -4.0D-01, -5.7D-17, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.341705 7 C px 150 -0.260301 10 O px - 15 -0.234885 1 Fe dxx 18 0.234885 1 Fe dyy - 16 0.232253 1 Fe dxy 60 0.223457 4 O px - 75 0.223457 5 O px 121 -0.198950 8 C py - 103 0.178320 7 C s 135 -0.150306 9 O px + 16 0.356015 1 Fe dxy 121 0.330701 8 C py + 166 -0.261928 11 O py 61 0.235726 4 O py + 76 0.235726 5 O py 15 0.192274 1 Fe dxx + 18 -0.192274 1 Fe dyy 90 0.192590 6 C px + 136 -0.183885 9 O py 118 0.174254 8 C s Vector 44 Occ=2.000000D+00 E=-3.936895D-01 Symmetry=a2" - MO Center= 5.8D-14, 8.5D-15, -6.0D-15, r^2= 5.8D+00 + MO Center= -4.6D-17, -5.2D-17, 6.7D-17, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.304574 2 C pz 47 0.304574 3 C pz 14 -0.257701 1 Fe pz 137 0.248765 9 O pz 152 0.248765 10 O pz 167 0.248765 11 O pz 62 -0.220912 4 O pz 77 -0.220912 5 O pz - 11 -0.181643 1 Fe pz 28 -0.173917 2 C s + 11 -0.181643 1 Fe pz 28 -0.173916 2 C s - Vector 45 Occ=2.000000D+00 E=-2.903247D-01 Symmetry=e" - MO Center= -6.0D-02, 1.3D-01, -2.8D-13, r^2= 2.6D+00 + Vector 45 Occ=2.000000D+00 E=-2.903248D-01 Symmetry=e" + MO Center= -2.6D-02, 1.4D-01, -3.7D-17, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.353167 1 Fe dxz 23 -0.396430 1 Fe dxz - 19 0.243549 1 Fe dyz 60 0.197065 4 O px - 75 -0.197065 5 O px 152 -0.177734 10 O pz - 137 0.161308 9 O pz 30 -0.095644 2 C px - 45 0.095644 3 C px 155 -0.090914 10 O pz + 17 1.312365 1 Fe dxz 19 0.409972 1 Fe dyz + 23 -0.384476 1 Fe dxz 60 0.191123 4 O px + 75 -0.191123 5 O px 137 0.173998 9 O pz + 152 -0.165949 10 O pz 25 -0.120107 1 Fe dyz + 30 -0.092759 2 C px 45 0.092759 3 C px - Vector 46 Occ=2.000000D+00 E=-2.903247D-01 Symmetry=e" - MO Center= 6.0D-02, -1.3D-01, -1.3D-15, r^2= 2.6D+00 + Vector 46 Occ=2.000000D+00 E=-2.903248D-01 Symmetry=e" + MO Center= 2.6D-02, -1.4D-01, -1.1D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.353167 1 Fe dyz 25 -0.396430 1 Fe dyz - 17 -0.243549 1 Fe dxz 61 0.197065 4 O py - 76 -0.197065 5 O py 167 -0.195746 11 O pz - 137 0.112099 9 O pz 170 -0.100127 11 O pz - 31 -0.095644 2 C py 46 0.095644 3 C py + 19 1.312365 1 Fe dyz 17 -0.409972 1 Fe dxz + 25 -0.384476 1 Fe dyz 167 -0.196269 11 O pz + 61 0.191123 4 O py 76 -0.191123 5 O py + 23 0.120107 1 Fe dxz 152 0.105105 10 O pz + 170 -0.100394 11 O pz 31 -0.092759 2 C py - Vector 47 Occ=2.000000D+00 E=-2.366907D-01 Symmetry=e' - MO Center= 4.7D-02, 3.9D-01, -2.2D-15, r^2= 2.9D+00 + Vector 47 Occ=2.000000D+00 E=-2.366908D-01 Symmetry=e' + MO Center= 1.6D-01, -3.6D-01, 1.5D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.558562 1 Fe dxx 18 -0.558562 1 Fe dyy - 16 0.385563 1 Fe dxy 13 0.341049 1 Fe py - 135 0.187718 9 O px 151 -0.171477 10 O py - 12 -0.166035 1 Fe px 136 -0.151169 9 O py - 90 -0.132751 6 C px 10 0.118128 1 Fe py + 16 0.974757 1 Fe dxy 12 0.372882 1 Fe px + 15 -0.334094 1 Fe dxx 18 0.334094 1 Fe dyy + 165 -0.242547 11 O px 120 0.164934 8 C px + 136 0.147549 9 O py 22 -0.132724 1 Fe dxy + 9 0.129154 1 Fe px 168 -0.128893 11 O px - Vector 48 Occ=2.000000D+00 E=-2.366907D-01 Symmetry=e' - MO Center= -4.7D-02, -3.9D-01, 2.5D-13, r^2= 2.9D+00 + Vector 48 Occ=2.000000D+00 E=-2.366908D-01 Symmetry=e' + MO Center= -1.6D-01, 3.6D-01, 7.7D-17, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.117124 1 Fe dxy 12 0.341049 1 Fe px - 165 -0.244295 11 O px 15 -0.192781 1 Fe dxx - 18 0.192781 1 Fe dyy 151 -0.175993 10 O py - 120 0.167559 8 C px 13 0.166035 1 Fe py - 22 -0.152110 1 Fe dxy 168 -0.127183 11 O px + 16 0.668187 1 Fe dxy 15 0.487378 1 Fe dxx + 18 -0.487378 1 Fe dyy 13 0.372882 1 Fe py + 151 -0.212032 10 O py 135 0.179519 9 O px + 106 0.142231 7 C py 90 -0.130666 6 C px + 10 0.129154 1 Fe py 61 -0.123876 4 O py - Vector 49 Occ=0.000000D+00 E=-9.791631D-02 Symmetry=e" - MO Center= 1.6D-01, 3.7D-01, 7.6D-16, r^2= 4.4D+00 + Vector 49 Occ=0.000000D+00 E=-9.791633D-02 Symmetry=e" + MO Center= -5.8D-02, 4.0D-01, 7.7D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.818488 1 Fe dxz 19 0.556270 1 Fe dyz - 92 0.319311 6 C pz 137 -0.260582 9 O pz - 30 0.233153 2 C px 45 -0.233153 3 C px - 95 0.223942 6 C pz 107 -0.212400 7 C pz - 60 -0.187863 4 O px 75 0.187863 5 O px + 17 0.939035 1 Fe dxz 19 0.312365 1 Fe dyz + 92 0.290660 6 C pz 107 -0.271384 7 C pz + 30 0.267491 2 C px 45 -0.267491 3 C px + 137 -0.237200 9 O pz 152 0.221470 10 O pz + 60 -0.215531 4 O px 75 0.215531 5 O px - Vector 50 Occ=0.000000D+00 E=-9.791631D-02 Symmetry=e" - MO Center= -1.6D-01, -3.7D-01, 5.3D-14, r^2= 4.4D+00 + Vector 50 Occ=0.000000D+00 E=-9.791633D-02 Symmetry=e" + MO Center= 5.8D-02, -4.0D-01, 1.4D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.818488 1 Fe dyz 17 -0.556270 1 Fe dxz - 122 -0.306984 8 C pz 167 0.250522 11 O pz - 107 0.246079 7 C pz 31 0.233153 2 C py - 46 -0.233153 3 C py 125 -0.215296 8 C pz - 152 -0.200819 10 O pz 61 -0.187863 4 O py + 19 0.939035 1 Fe dyz 122 -0.324496 8 C pz + 17 -0.312365 1 Fe dxz 31 0.267491 2 C py + 46 -0.267491 3 C py 167 0.264813 11 O pz + 125 -0.227578 8 C pz 61 -0.215531 4 O py + 76 0.215531 5 O py 170 0.189742 11 O pz - Vector 51 Occ=0.000000D+00 E=-8.799060D-02 Symmetry=e' - MO Center= 2.8D-02, 3.2D-02, -7.8D-14, r^2= 5.3D+00 + Vector 51 Occ=0.000000D+00 E=-8.799059D-02 Symmetry=e' + MO Center= -1.6D-02, 3.9D-02, -1.7D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.441275 6 C s 16 0.430064 1 Fe dxy - 30 -0.367424 2 C px 45 -0.367424 3 C px - 31 -0.342975 2 C py 46 -0.342975 3 C py - 22 -0.295767 1 Fe dxy 60 0.244944 4 O px - 75 0.244944 5 O px 33 -0.236801 2 C px + 30 0.492911 2 C px 45 0.492911 3 C px + 104 0.395890 7 C s 89 -0.367267 6 C s + 16 -0.357936 1 Fe dxy 60 -0.328599 4 O px + 75 -0.328599 5 O px 33 0.317676 2 C px + 48 0.317676 3 C px 63 -0.254007 4 O px - Vector 52 Occ=0.000000D+00 E=-8.799060D-02 Symmetry=e' - MO Center= -2.8D-02, -3.2D-02, 9.5D-15, r^2= 5.3D+00 + Vector 52 Occ=0.000000D+00 E=-8.799059D-02 Symmetry=e' + MO Center= 1.6D-02, -3.9D-02, 4.5D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 0.389749 8 C s 104 -0.374562 7 C s - 31 0.367424 2 C py 46 0.367424 3 C py - 30 -0.342975 2 C px 45 -0.342975 3 C px - 61 -0.244944 4 O py 76 -0.244944 5 O py - 34 0.236801 2 C py 49 0.236801 3 C py + 31 0.492911 2 C py 46 0.492911 3 C py + 119 0.440609 8 C s 61 -0.328599 4 O py + 76 -0.328599 5 O py 34 0.317676 2 C py + 49 0.317676 3 C py 64 -0.254007 4 O py + 79 -0.254007 5 O py 89 -0.245093 6 C s - Vector 53 Occ=0.000000D+00 E=-8.642643D-02 Symmetry=a1' - MO Center= -5.2D-15, -2.9D-14, -2.8D-15, r^2= 2.2D+00 + Vector 53 Occ=0.000000D+00 E=-8.642647D-02 Symmetry=a1' + MO Center= 2.3D-16, -7.3D-15, 6.3D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.852229 1 Fe dzz 15 -0.415808 1 Fe dxx - 18 -0.415808 1 Fe dyy 29 0.268505 2 C s - 44 0.268505 3 C s 89 -0.229221 6 C s - 104 -0.229221 7 C s 119 -0.229221 8 C s - 28 0.168626 2 C s 43 0.168626 3 C s + 18 -0.415808 1 Fe dyy 29 0.268495 2 C s + 44 0.268495 3 C s 89 -0.229218 6 C s + 104 -0.229218 7 C s 119 -0.229218 8 C s + 28 0.168627 2 C s 43 0.168627 3 C s - Vector 54 Occ=0.000000D+00 E=-8.349890D-02 Symmetry=a2" - MO Center= 7.8D-13, -1.1D-12, 7.4D-16, r^2= 5.6D+00 + Vector 54 Occ=0.000000D+00 E=-8.349897D-02 Symmetry=a2" + MO Center= -1.4D-15, 3.2D-15, -4.4D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.407041 6 C pz 107 0.407041 7 C pz - 122 0.407041 8 C pz 29 -0.369745 2 C s - 44 0.369745 3 C s 137 -0.281414 9 O pz + 122 0.407041 8 C pz 29 -0.369746 2 C s + 44 0.369746 3 C s 137 -0.281414 9 O pz 152 -0.281414 10 O pz 167 -0.281414 11 O pz 95 0.270349 6 C pz 110 0.270349 7 C pz - Vector 55 Occ=0.000000D+00 E=-7.792937D-02 Symmetry=a2' - MO Center= -2.5D-14, -2.5D-14, 2.4D-25, r^2= 5.8D+00 + Vector 55 Occ=0.000000D+00 E=-7.792946D-02 Symmetry=a2' + MO Center= 5.9D-14, -3.7D-14, 3.6D-16, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.427530 7 C py 120 -0.427530 8 C px @@ -1273,218 +1279,218 @@ task dft energy 151 -0.282858 10 O py 165 0.282858 11 O px 154 -0.221475 10 O py 168 0.221475 11 O px - Vector 56 Occ=0.000000D+00 E=-6.749713D-02 Symmetry=e' - MO Center= 6.2D-01, 5.8D-02, 1.4D-15, r^2= 4.1D+00 + Vector 56 Occ=0.000000D+00 E=-6.749724D-02 Symmetry=e' + MO Center= 6.2D-01, 2.0D-02, 2.5D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.458688 1 Fe dxx 18 -0.458688 1 Fe dyy - 120 0.368878 8 C px 90 0.338539 6 C px - 16 -0.330230 1 Fe dxy 91 -0.306855 6 C py - 165 -0.262987 11 O px 135 -0.243497 9 O px - 123 0.216643 8 C px 104 0.211640 7 C s + 15 0.453381 1 Fe dxx 18 -0.453381 1 Fe dyy + 120 0.377620 8 C px 16 -0.358345 1 Fe dxy + 90 0.336154 6 C px 91 -0.301774 6 C py + 165 -0.268968 11 O px 135 -0.242330 9 O px + 123 0.222266 8 C px 104 0.212718 7 C s - Vector 57 Occ=0.000000D+00 E=-6.749713D-02 Symmetry=e' - MO Center= -6.2D-01, -5.8D-02, 3.2D-16, r^2= 4.1D+00 + Vector 57 Occ=0.000000D+00 E=-6.749724D-02 Symmetry=e' + MO Center= -6.2D-01, -2.0D-02, 1.8D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.917376 1 Fe dxy 106 -0.458063 7 C py - 151 0.320281 10 O py 120 -0.289339 8 C px - 109 -0.281227 7 C py 154 0.231705 10 O py - 89 0.202331 6 C s 165 0.198119 11 O px - 123 -0.185769 8 C px 15 0.165115 1 Fe dxx + 16 0.906762 1 Fe dxy 106 -0.460922 7 C py + 151 0.322482 10 O py 109 -0.282591 7 C py + 120 -0.277833 8 C px 154 0.233266 10 O py + 89 0.199994 6 C s 165 0.189920 11 O px + 15 0.179173 1 Fe dxx 18 -0.179173 1 Fe dyy - Vector 58 Occ=0.000000D+00 E=-4.407878D-02 Symmetry=e" - MO Center= 2.1D-01, 4.9D-01, 3.2D-15, r^2= 5.3D+00 + Vector 58 Occ=0.000000D+00 E=-4.407881D-02 Symmetry=e" + MO Center= -4.3D-01, 3.0D-01, -3.3D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.493295 6 C pz 95 0.422880 6 C pz - 30 -0.346647 2 C px 45 0.346647 3 C px - 107 -0.328399 7 C pz 110 -0.281522 7 C pz - 137 -0.280782 9 O pz 140 -0.260566 9 O pz - 31 -0.235287 2 C py 46 0.235287 3 C py + 107 0.494628 7 C pz 110 0.424024 7 C pz + 30 0.417357 2 C px 45 -0.417357 3 C px + 92 -0.322779 6 C pz 152 -0.281541 10 O pz + 95 -0.276705 6 C pz 155 -0.261270 10 O pz + 33 0.256127 2 C px 48 -0.256127 3 C px - Vector 59 Occ=0.000000D+00 E=-4.407878D-02 Symmetry=e" - MO Center= -2.1D-01, -4.9D-01, 1.2D-14, r^2= 5.3D+00 + Vector 59 Occ=0.000000D+00 E=-4.407881D-02 Symmetry=e" + MO Center= 4.3D-01, -3.0D-01, -6.2D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 122 0.474405 8 C pz 125 0.406687 8 C pz - 107 -0.380007 7 C pz 31 0.346647 2 C py - 46 -0.346647 3 C py 110 -0.325763 7 C pz - 167 -0.270030 11 O pz 170 -0.250588 11 O pz - 30 -0.235287 2 C px 45 0.235287 3 C px + 122 0.471931 8 C pz 31 0.417357 2 C py + 46 -0.417357 3 C py 125 0.404566 8 C pz + 92 -0.384791 6 C pz 95 -0.329865 6 C pz + 167 -0.268622 11 O pz 34 0.256127 2 C py + 49 -0.256127 3 C py 170 -0.249281 11 O pz - Vector 60 Occ=0.000000D+00 E= 1.653420D-03 Symmetry=a1' - MO Center= 7.8D-15, 1.3D-14, 1.0D-14, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 1.653397D-03 Symmetry=a1' + MO Center= 1.3D-16, 6.3D-17, 2.1D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.069277 1 Fe s 4 -0.650732 1 Fe s - 29 -0.403406 2 C s 44 -0.403406 3 C s - 21 -0.358631 1 Fe dxx 24 -0.358631 1 Fe dyy + 5 3.069280 1 Fe s 4 -0.650730 1 Fe s + 29 -0.403419 2 C s 44 -0.403419 3 C s + 21 -0.358632 1 Fe dxx 24 -0.358632 1 Fe dyy 89 -0.236777 6 C s 104 -0.236777 7 C s - 119 -0.236777 8 C s 35 0.202046 2 C pz + 119 -0.236777 8 C s 35 0.202040 2 C pz - Vector 61 Occ=0.000000D+00 E= 9.449390D-02 Symmetry=a2" - MO Center= -2.3D-15, -2.1D-15, 3.4D-14, r^2= 1.0D+01 + Vector 61 Occ=0.000000D+00 E= 9.449191D-02 Symmetry=a2" + MO Center= -4.8D-16, 4.6D-16, -3.9D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.483870 2 C pz 50 1.483870 3 C pz - 59 -0.986213 4 O s 74 0.986213 5 O s - 14 0.668142 1 Fe pz 95 0.451974 6 C pz - 110 0.451974 7 C pz 125 0.451974 8 C pz - 29 -0.218365 2 C s 44 0.218365 3 C s + 35 1.483887 2 C pz 50 1.483887 3 C pz + 59 -0.986258 4 O s 74 0.986258 5 O s + 14 0.668149 1 Fe pz 95 0.451966 6 C pz + 110 0.451966 7 C pz 125 0.451966 8 C pz + 29 -0.218344 2 C s 44 0.218344 3 C s - Vector 62 Occ=0.000000D+00 E= 1.179556D-01 Symmetry=e' - MO Center= 1.2D-01, -9.3D-01, 1.5D-16, r^2= 9.3D+00 + Vector 62 Occ=0.000000D+00 E= 1.179559D-01 Symmetry=e' + MO Center= 8.6D-01, -3.6D-01, -2.6D-16, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 1.480130 8 C py 164 1.309812 11 O s - 108 -0.767201 7 C px 149 -0.730328 10 O s - 94 0.660318 6 C py 134 -0.579483 9 O s - 109 0.448773 7 C py 34 0.434771 2 C py - 49 0.434771 3 C py 123 -0.416017 8 C px + 124 1.367972 8 C py 164 1.178133 11 O s + 134 -1.090439 9 O s 94 1.016315 6 C py + 93 0.793723 6 C px 34 0.450586 2 C py + 49 0.450586 3 C py 119 -0.356053 8 C s + 89 0.329550 6 C s 109 0.299109 7 C py - Vector 63 Occ=0.000000D+00 E= 1.179556D-01 Symmetry=e' - MO Center= -1.2D-01, 9.3D-01, 5.9D-15, r^2= 9.3D+00 + Vector 63 Occ=0.000000D+00 E= 1.179559D-01 Symmetry=e' + MO Center= -8.6D-01, 3.6D-01, -1.3D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 1.277374 7 C px 134 -1.177875 9 O s - 149 1.090785 10 O s 93 1.065829 6 C px - 94 0.889336 6 C py 33 0.434771 2 C px - 48 0.434771 3 C px 89 0.355974 6 C s - 104 -0.329654 7 C s 123 0.246017 8 C px + 108 1.489821 7 C px 149 1.309761 10 O s + 93 0.772615 6 C px 134 -0.730826 9 O s + 124 -0.590694 8 C py 164 -0.578935 11 O s + 33 0.450586 2 C px 48 0.450586 3 C px + 94 0.440494 6 C py 123 0.420958 8 C px - Vector 64 Occ=0.000000D+00 E= 1.487230D-01 Symmetry=a1' - MO Center= 1.8D-14, 7.5D-15, -4.6D-14, r^2= 8.9D+00 + Vector 64 Occ=0.000000D+00 E= 1.487234D-01 Symmetry=a1' + MO Center= 6.6D-16, 4.0D-15, 2.9D-15, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.485502 1 Fe dzz 29 -1.794700 2 C s - 44 -1.794700 3 C s 89 1.322724 6 C s - 104 1.322724 7 C s 119 1.322724 8 C s - 21 -1.131387 1 Fe dxx 24 -1.131387 1 Fe dyy - 35 1.037381 2 C pz 50 -1.037381 3 C pz + 26 2.485578 1 Fe dzz 29 -1.794784 2 C s + 44 -1.794784 3 C s 89 1.322723 6 C s + 104 1.322723 7 C s 119 1.322723 8 C s + 21 -1.131402 1 Fe dxx 24 -1.131402 1 Fe dyy + 35 1.037358 2 C pz 50 -1.037358 3 C pz - Vector 65 Occ=0.000000D+00 E= 1.896894D-01 Symmetry=e' - MO Center= 2.3D-01, 6.3D-01, 1.3D-16, r^2= 6.6D+00 + Vector 65 Occ=0.000000D+00 E= 1.896893D-01 Symmetry=e' + MO Center= -4.5D-01, -5.0D-01, -1.5D-17, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.003187 8 C s 104 -1.543829 7 C s - 21 1.451543 1 Fe dxx 24 -1.451543 1 Fe dyy - 13 1.443742 1 Fe py 12 -0.914717 1 Fe px - 124 0.899265 8 C py 108 -0.673337 7 C px - 22 0.651191 1 Fe dxy 89 -0.459357 6 C s + 22 2.974353 1 Fe dxy 89 -2.098142 6 C s + 12 1.237438 1 Fe px 13 1.178915 1 Fe py + 104 1.093079 7 C s 119 1.005062 8 C s + 93 0.702505 6 C px 94 0.696676 6 C py + 108 0.535483 7 C px 124 0.496460 8 C py - Vector 66 Occ=0.000000D+00 E= 1.896894D-01 Symmetry=e' - MO Center= -2.3D-01, -6.3D-01, -1.5D-14, r^2= 6.6D+00 + Vector 66 Occ=0.000000D+00 E= 1.896893D-01 Symmetry=e' + MO Center= 4.5D-01, 5.0D-01, 2.2D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.903087 1 Fe dxy 89 -2.047871 6 C s - 12 1.443742 1 Fe px 104 1.421750 7 C s - 13 0.914717 1 Fe py 93 0.709172 6 C px - 108 0.679984 7 C px 94 0.656485 6 C py - 119 0.626120 8 C s 120 0.528013 8 C px + 119 -1.842453 8 C s 104 1.791636 7 C s + 21 -1.487176 1 Fe dxx 24 1.487176 1 Fe dyy + 13 -1.237438 1 Fe py 12 1.178915 1 Fe px + 124 -0.818099 8 C py 108 0.793106 7 C px + 90 0.405066 6 C px 91 -0.405237 6 C py - Vector 67 Occ=0.000000D+00 E= 2.219877D-01 Symmetry=a1' - MO Center= 9.9D-15, -6.3D-15, 6.2D-15, r^2= 9.7D+00 + Vector 67 Occ=0.000000D+00 E= 2.219881D-01 Symmetry=a1' + MO Center= 7.4D-15, 5.9D-15, 1.4D-14, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.999292 6 C s 104 0.999292 7 C s - 119 0.999292 8 C s 108 -0.920985 7 C px - 124 -0.920985 8 C py 134 -0.911818 9 O s - 149 -0.911818 10 O s 164 -0.911818 11 O s - 35 -0.759029 2 C pz 50 0.759029 3 C pz + 89 0.999290 6 C s 104 0.999290 7 C s + 119 0.999290 8 C s 108 -0.921000 7 C px + 124 -0.921000 8 C py 134 -0.911839 9 O s + 149 -0.911839 10 O s 164 -0.911839 11 O s + 35 -0.759004 2 C pz 50 0.759004 3 C pz - Vector 68 Occ=0.000000D+00 E= 2.287513D-01 Symmetry=e" - MO Center= 2.0D-01, -3.1D-01, 1.4D-15, r^2= 7.5D+00 + Vector 68 Occ=0.000000D+00 E= 2.287512D-01 Symmetry=e" + MO Center= 3.5D-01, -1.0D-01, -2.7D-16, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.493917 1 Fe dyz 125 1.841648 8 C pz - 34 -1.434457 2 C py 49 1.434457 3 C py - 95 -1.177057 6 C pz 110 -0.664590 7 C pz - 23 -0.565128 1 Fe dxz 122 -0.308167 8 C pz - 19 0.270366 1 Fe dyz 170 -0.231965 11 O pz + 25 5.349647 1 Fe dyz 125 1.625212 8 C pz + 95 -1.605337 6 C pz 34 -1.396787 2 C py + 49 1.396787 3 C py 23 1.372509 1 Fe dxz + 33 -0.358361 2 C px 48 0.358361 3 C px + 122 -0.271950 8 C pz 92 0.268624 6 C pz - Vector 69 Occ=0.000000D+00 E= 2.287513D-01 Symmetry=e" - MO Center= -2.0D-01, 3.1D-01, 1.5D-14, r^2= 7.5D+00 + Vector 69 Occ=0.000000D+00 E= 2.287512D-01 Symmetry=e" + MO Center= -3.5D-01, 1.0D-01, -5.9D-16, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 5.493917 1 Fe dxz 110 1.742850 7 C pz - 95 -1.446977 6 C pz 33 -1.434457 2 C px - 48 1.434457 3 C px 25 0.565128 1 Fe dyz - 125 -0.295873 8 C pz 107 -0.291635 7 C pz - 17 0.270366 1 Fe dxz 92 0.242126 6 C pz + 23 5.349647 1 Fe dxz 110 1.865158 7 C pz + 33 -1.396787 2 C px 48 1.396787 3 C px + 25 -1.372509 1 Fe dyz 95 -0.949791 6 C pz + 125 -0.915367 8 C pz 34 0.358361 2 C py + 49 -0.358361 3 C py 107 -0.312101 7 C pz - Vector 70 Occ=0.000000D+00 E= 2.555461D-01 Symmetry=a1' - MO Center= -1.4D-14, 4.3D-14, 7.3D-14, r^2= 9.3D+00 + Vector 70 Occ=0.000000D+00 E= 2.555462D-01 Symmetry=a1' + MO Center= -1.6D-15, 2.2D-15, 5.0D-16, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.374397 1 Fe s 26 -2.507290 1 Fe dzz - 21 -1.892011 1 Fe dxx 24 -1.892011 1 Fe dyy - 4 -0.429773 1 Fe s 29 0.370890 2 C s - 44 0.370890 3 C s 3 0.344775 1 Fe s - 35 0.331625 2 C pz 50 -0.331625 3 C pz + 5 5.374421 1 Fe s 26 -2.507228 1 Fe dzz + 21 -1.892018 1 Fe dxx 24 -1.892018 1 Fe dyy + 4 -0.429762 1 Fe s 29 0.370807 2 C s + 44 0.370807 3 C s 3 0.344779 1 Fe s + 35 0.331630 2 C pz 50 -0.331630 3 C pz Vector 71 Occ=0.000000D+00 E= 2.587502D-01 Symmetry=e" - MO Center= 2.2D-01, -7.8D-02, -1.5D-15, r^2= 6.2D+00 + MO Center= -2.3D-01, 5.6D-02, 1.5D-13, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.722594 1 Fe dxz 30 -0.525583 2 C px - 45 0.525583 3 C px 110 0.453171 7 C pz - 25 -0.395084 1 Fe dyz 107 0.331249 7 C pz - 33 0.302664 2 C px 48 -0.302664 3 C px - 95 -0.240855 6 C pz 155 -0.228757 10 O pz + 25 1.701765 1 Fe dyz 31 -0.519229 2 C py + 46 0.519229 3 C py 23 0.476869 1 Fe dxz + 95 -0.395278 6 C pz 125 0.390102 8 C pz + 34 0.299006 2 C py 49 -0.299006 3 C py + 92 -0.288933 6 C pz 122 0.285150 8 C pz Vector 72 Occ=0.000000D+00 E= 2.587502D-01 Symmetry=e" - MO Center= -2.2D-01, 7.8D-02, -9.4D-16, r^2= 6.2D+00 + MO Center= 2.3D-01, -5.6D-02, -1.7D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.722594 1 Fe dyz 31 -0.525583 2 C py - 46 0.525583 3 C py 125 0.400696 8 C pz - 23 0.395084 1 Fe dxz 95 -0.384219 6 C pz - 34 0.302664 2 C py 49 -0.302664 3 C py - 122 0.292892 8 C pz 92 -0.280848 6 C pz + 23 1.701765 1 Fe dxz 30 -0.519229 2 C px + 45 0.519229 3 C px 25 -0.476869 1 Fe dyz + 110 0.453439 7 C pz 107 0.331447 7 C pz + 33 0.299006 2 C px 48 -0.299006 3 C px + 125 -0.231202 8 C pz 155 -0.228893 10 O pz - Vector 73 Occ=0.000000D+00 E= 2.972091D-01 Symmetry=a2" - MO Center= 6.9D-15, -1.0D-14, -4.8D-14, r^2= 1.1D+01 + Vector 73 Occ=0.000000D+00 E= 2.972077D-01 Symmetry=a2" + MO Center= -5.1D-14, 4.6D-14, -4.3D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.363077 1 Fe pz 35 1.458932 2 C pz - 50 1.458932 3 C pz 59 -0.826294 4 O s - 74 0.826294 5 O s 95 -0.743388 6 C pz - 110 -0.743388 7 C pz 125 -0.743388 8 C pz - 29 -0.654776 2 C s 44 0.654776 3 C s + 14 2.363053 1 Fe pz 35 1.458921 2 C pz + 50 1.458921 3 C pz 59 -0.826323 4 O s + 74 0.826323 5 O s 95 -0.743394 6 C pz + 110 -0.743394 7 C pz 125 -0.743394 8 C pz + 29 -0.654743 2 C s 44 0.654743 3 C s - Vector 74 Occ=0.000000D+00 E= 2.990399D-01 Symmetry=e' - MO Center= -4.2D-01, -3.2D-01, -3.9D-16, r^2= 8.7D+00 + Vector 74 Occ=0.000000D+00 E= 2.990402D-01 Symmetry=e' + MO Center= 5.2D-01, -1.1D-01, 3.6D-14, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.406064 1 Fe dxx 24 -1.406064 1 Fe dyy - 12 1.334999 1 Fe px 108 1.210994 7 C px - 13 -1.158238 1 Fe py 124 -1.161131 8 C py - 149 0.870802 10 O s 94 0.850578 6 C py - 164 -0.802318 11 O s 93 -0.725708 6 C px + 22 2.482885 1 Fe dxy 13 -1.692617 1 Fe py + 93 -1.151793 6 C px 109 1.088581 7 C py + 124 -0.873691 8 C py 134 0.852873 9 O s + 123 0.842460 8 C px 164 -0.823673 11 O s + 34 0.745419 2 C py 49 0.745419 3 C py - Vector 75 Occ=0.000000D+00 E= 2.990399D-01 Symmetry=e' - MO Center= 4.2D-01, 3.2D-01, 8.0D-16, r^2= 8.7D+00 + Vector 75 Occ=0.000000D+00 E= 2.990402D-01 Symmetry=e' + MO Center= -5.2D-01, 1.1D-01, 1.3D-14, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.812128 1 Fe dxy 13 -1.334999 1 Fe py - 12 -1.158238 1 Fe px 109 1.111927 7 C py - 123 1.075181 8 C px 134 0.965976 9 O s - 93 -0.936528 6 C px 94 -0.824776 6 C py - 89 -0.729851 6 C s 34 0.587926 2 C py + 12 1.692617 1 Fe px 22 -1.335338 1 Fe dxy + 21 1.241443 1 Fe dxx 24 -1.241443 1 Fe dyy + 108 1.214184 7 C px 94 1.114043 6 C py + 149 0.967954 10 O s 124 -0.880209 8 C py + 33 -0.745419 2 C px 48 -0.745419 3 C px - Vector 76 Occ=0.000000D+00 E= 3.324511D-01 Symmetry=a1' - MO Center= 3.5D-14, -1.8D-14, 4.6D-14, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 3.324559D-01 Symmetry=a1' + MO Center= 5.7D-14, -3.4D-14, 1.1D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 4.738650 2 C s 44 4.738650 3 C s - 26 -4.226123 1 Fe dzz 5 -1.569699 1 Fe s - 59 -1.551373 4 O s 74 -1.551373 5 O s - 21 1.172875 1 Fe dxx 24 1.172875 1 Fe dyy - 65 0.910730 4 O pz 80 -0.910730 5 O pz + 29 4.738525 2 C s 44 4.738525 3 C s + 26 -4.226062 1 Fe dzz 5 -1.569583 1 Fe s + 59 -1.551297 4 O s 74 -1.551297 5 O s + 21 1.172831 1 Fe dxx 24 1.172831 1 Fe dyy + 65 0.910718 4 O pz 80 -0.910718 5 O pz - Vector 77 Occ=0.000000D+00 E= 3.339805D-01 Symmetry=a2' - MO Center= -4.1D-12, 1.1D-12, 1.1D-17, r^2= 8.4D+00 + Vector 77 Occ=0.000000D+00 E= 3.339804D-01 Symmetry=a2' + MO Center= 1.6D-16, 4.8D-15, 6.8D-28, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.816498 7 C py 123 -0.816498 8 C px @@ -1493,218 +1499,218 @@ task dft energy 90 -0.305526 6 C px 91 0.305526 6 C py 108 0.218780 7 C px 124 -0.218780 8 C py - Vector 78 Occ=0.000000D+00 E= 3.447118D-01 Symmetry=e' - MO Center= 7.0D-01, -1.5D-01, 4.1D-15, r^2= 7.2D+00 + Vector 78 Occ=0.000000D+00 E= 3.447117D-01 Symmetry=e' + MO Center= -3.2D-01, -6.4D-01, 3.9D-16, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.677382 1 Fe dxy 123 1.680380 8 C px - 21 -1.555287 1 Fe dxx 24 1.555287 1 Fe dyy - 94 -1.515299 6 C py 12 -1.449096 1 Fe px - 93 1.142989 6 C px 124 0.751690 8 C py - 108 -0.551585 7 C px 33 -0.493684 2 C px + 22 3.487368 1 Fe dxy 123 1.980591 8 C px + 109 1.686796 7 C py 12 -1.228679 1 Fe px + 13 -0.882250 1 Fe py 94 -0.631575 6 C py + 33 -0.418593 2 C px 48 -0.418593 3 C px + 124 0.327910 8 C py 34 -0.300570 2 C py - Vector 79 Occ=0.000000D+00 E= 3.447118D-01 Symmetry=e' - MO Center= -7.0D-01, 1.5D-01, 1.2D-16, r^2= 7.2D+00 + Vector 79 Occ=0.000000D+00 E= 3.447117D-01 Symmetry=e' + MO Center= 3.2D-01, 6.4D-01, -2.2D-13, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.110574 1 Fe dxy 109 2.066108 7 C py - 13 -1.449096 1 Fe py 123 1.205036 8 C px - 93 -1.061952 6 C px 21 0.838691 1 Fe dxx - 24 -0.838691 1 Fe dyy 108 0.536936 7 C px - 34 -0.493684 2 C py 49 -0.493684 3 C py + 21 1.743684 1 Fe dxx 24 -1.743684 1 Fe dyy + 93 -1.553662 6 C px 94 1.426632 6 C py + 13 -1.228679 1 Fe py 109 1.196038 7 C py + 12 0.882250 1 Fe px 108 0.764708 7 C px + 124 -0.696433 8 C py 123 -0.594177 8 C px - Vector 80 Occ=0.000000D+00 E= 4.090757D-01 Symmetry=a2" - MO Center= -9.7D-15, -5.4D-14, -1.0D-13, r^2= 5.7D+00 + Vector 80 Occ=0.000000D+00 E= 4.090756D-01 Symmetry=a2" + MO Center= 1.5D-15, 5.1D-15, -5.0D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.584113 1 Fe pz 29 -3.444963 2 C s - 44 3.444963 3 C s 35 1.780867 2 C pz - 50 1.780867 3 C pz 65 -0.558977 4 O pz - 80 -0.558977 5 O pz 62 -0.344682 4 O pz + 14 4.584124 1 Fe pz 29 -3.444971 2 C s + 44 3.444971 3 C s 35 1.780873 2 C pz + 50 1.780873 3 C pz 65 -0.558979 4 O pz + 80 -0.558979 5 O pz 62 -0.344682 4 O pz 77 -0.344682 5 O pz 11 0.316402 1 Fe pz - Vector 81 Occ=0.000000D+00 E= 4.136103D-01 Symmetry=e' - MO Center= -8.4D-02, 1.1D-01, 9.3D-16, r^2= 7.5D+00 + Vector 81 Occ=0.000000D+00 E= 4.136100D-01 Symmetry=e' + MO Center= -1.4D-01, -3.7D-02, 1.1D-14, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 5.180570 1 Fe dxy 104 5.068139 7 C s - 89 -4.042387 6 C s 12 3.564947 1 Fe px - 21 -2.254466 1 Fe dxx 24 2.254466 1 Fe dyy - 123 2.112703 8 C px 93 1.711847 6 C px - 108 1.396927 7 C px 119 -1.025752 8 C s + 104 5.174716 7 C s 119 -3.794135 8 C s + 21 -3.318069 1 Fe dxx 24 3.318069 1 Fe dyy + 12 3.092521 1 Fe px 13 -1.790603 1 Fe py + 22 1.769299 1 Fe dxy 93 1.717409 6 C px + 123 1.716516 8 C px 89 -1.380581 6 C s - Vector 82 Occ=0.000000D+00 E= 4.136103D-01 Symmetry=e' - MO Center= 8.4D-02, -1.1D-01, -1.1D-13, r^2= 7.5D+00 + Vector 82 Occ=0.000000D+00 E= 4.136100D-01 Symmetry=e' + MO Center= 1.4D-01, 3.7D-02, -1.0D-17, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 5.259965 8 C s 22 4.508932 1 Fe dxy - 13 3.564947 1 Fe py 89 -3.518310 6 C s - 21 2.590285 1 Fe dxx 24 -2.590285 1 Fe dyy - 109 2.084058 7 C py 94 1.769138 6 C py - 104 -1.741655 7 C s 124 1.368282 8 C py + 22 6.636138 1 Fe dxy 89 -5.178168 6 C s + 119 3.784702 8 C s 13 3.092521 1 Fe py + 109 1.924084 7 C py 12 1.790603 1 Fe px + 104 1.393466 7 C s 94 1.302273 6 C py + 124 1.303166 8 C py 123 1.233217 8 C px - Vector 83 Occ=0.000000D+00 E= 4.187687D-01 Symmetry=e" - MO Center= 2.3D-01, -2.6D-01, 1.0D-13, r^2= 9.0D+00 + Vector 83 Occ=0.000000D+00 E= 4.187686D-01 Symmetry=e" + MO Center= -3.2D-01, -1.2D-01, -3.5D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.485431 1 Fe dyz 34 -1.867579 2 C py - 49 1.867579 3 C py 125 -0.467817 8 C pz - 122 0.429538 8 C pz 95 0.329976 6 C pz - 92 -0.302976 6 C pz 61 0.279319 4 O py - 76 -0.279319 5 O py 167 0.207131 11 O pz + 23 2.929302 1 Fe dxz 25 -1.891463 1 Fe dyz + 33 -1.569592 2 C px 48 1.569592 3 C px + 34 1.013492 2 C py 49 -1.013492 3 C py + 110 -0.457643 7 C pz 107 0.420197 7 C pz + 125 0.356455 8 C pz 122 -0.327288 8 C pz - Vector 84 Occ=0.000000D+00 E= 4.187687D-01 Symmetry=e" - MO Center= -2.3D-01, 2.6D-01, -4.0D-15, r^2= 9.0D+00 + Vector 84 Occ=0.000000D+00 E= 4.187686D-01 Symmetry=e" + MO Center= 3.2D-01, 1.2D-01, 4.6D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.485431 1 Fe dxz 33 -1.867579 2 C px - 48 1.867579 3 C px 110 -0.460606 7 C pz - 107 0.422917 7 C pz 95 0.349676 6 C pz - 92 -0.321064 6 C pz 60 0.279319 4 O px - 75 -0.279319 5 O px 152 0.203938 10 O pz + 25 2.929302 1 Fe dyz 23 1.891463 1 Fe dxz + 34 -1.569592 2 C py 49 1.569592 3 C py + 33 -1.013492 2 C px 48 1.013492 3 C px + 95 0.470020 6 C pz 92 -0.431561 6 C pz + 125 -0.322642 8 C pz 122 0.296242 8 C pz - Vector 85 Occ=0.000000D+00 E= 4.594023D-01 Symmetry=a1' - MO Center= 4.8D-15, -8.5D-14, 1.5D-14, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 4.594016D-01 Symmetry=a1' + MO Center= -9.9D-15, 1.6D-15, -3.2D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.388976 1 Fe s 4 -1.968000 1 Fe s - 26 -1.513964 1 Fe dzz 89 -1.200137 6 C s - 104 -1.200137 7 C s 119 -1.200137 8 C s - 153 0.836006 10 O px 169 0.836006 11 O py - 21 -0.625688 1 Fe dxx 24 -0.625688 1 Fe dyy + 5 3.388987 1 Fe s 4 -1.968003 1 Fe s + 26 -1.513958 1 Fe dzz 89 -1.200139 6 C s + 104 -1.200139 7 C s 119 -1.200139 8 C s + 153 0.836008 10 O px 169 0.836008 11 O py + 21 -0.625694 1 Fe dxx 24 -0.625694 1 Fe dyy - Vector 86 Occ=0.000000D+00 E= 4.854741D-01 Symmetry=e' - MO Center= 2.0D-01, -1.2D+00, -1.0D-17, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 4.854742D-01 Symmetry=e' + MO Center= 1.1D+00, -5.2D-01, -1.6D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 1.030159 11 O py 118 -0.647464 8 C s - 153 -0.536519 10 O px 139 0.416817 9 O py - 119 0.376007 8 C s 103 0.352446 7 C s - 166 -0.344433 11 O py 22 0.336400 1 Fe dxy - 21 0.329138 1 Fe dxx 24 -0.329138 1 Fe dyy + 169 0.947888 11 O py 139 0.667176 9 O py + 22 0.606573 1 Fe dxy 118 -0.586909 8 C s + 138 0.573860 9 O px 88 0.531962 6 C s + 119 0.340837 8 C s 166 -0.326038 11 O py + 89 -0.308928 6 C s 64 0.255662 4 O py - Vector 87 Occ=0.000000D+00 E= 4.854741D-01 Symmetry=e' - MO Center= -2.0D-01, 1.2D+00, 5.8D-16, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 4.854742D-01 Symmetry=e' + MO Center= -1.1D+00, 5.2D-01, -2.2D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 0.883295 10 O px 138 0.710546 9 O px - 22 0.658275 1 Fe dxy 139 0.636256 9 O py - 88 0.577298 6 C s 103 -0.544143 7 C s - 89 -0.335259 6 C s 104 0.316005 7 C s - 150 -0.306675 10 O px 135 -0.262262 9 O px + 153 1.031855 10 O px 103 -0.645980 7 C s + 138 0.499243 9 O px 22 0.422550 1 Fe dxy + 169 -0.411791 11 O py 104 0.375142 7 C s + 88 0.370575 6 C s 139 0.365287 9 O py + 150 -0.347626 10 O px 21 -0.303286 1 Fe dxx - Vector 88 Occ=0.000000D+00 E= 4.906305D-01 Symmetry=a2" - MO Center= 1.1D-15, 8.8D-15, -3.8D-14, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 4.906302D-01 Symmetry=a2" + MO Center= 1.1D-16, -2.7D-16, -2.6D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.282637 1 Fe pz 65 -1.150603 4 O pz - 80 -1.150603 5 O pz 29 -1.020340 2 C s - 44 1.020340 3 C s 35 0.784268 2 C pz - 50 0.784268 3 C pz 28 -0.445830 2 C s - 43 0.445830 3 C s 59 0.318662 4 O s + 14 1.282639 1 Fe pz 65 -1.150603 4 O pz + 80 -1.150603 5 O pz 29 -1.020344 2 C s + 44 1.020344 3 C s 35 0.784270 2 C pz + 50 0.784270 3 C pz 28 -0.445829 2 C s + 43 0.445829 3 C s 59 0.318671 4 O s Vector 89 Occ=0.000000D+00 E= 5.326459D-01 Symmetry=a1' - MO Center= 1.6D-14, 3.1D-16, -3.7D-14, r^2= 9.7D+00 + MO Center= -1.3D-14, 2.5D-14, 1.1D-13, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.264094 1 Fe s 4 -1.769361 1 Fe s - 26 -1.764035 1 Fe dzz 65 -0.829449 4 O pz - 80 0.829449 5 O pz 108 0.697163 7 C px - 124 0.697163 8 C py 35 0.596687 2 C pz - 50 -0.596687 3 C pz 93 -0.510359 6 C px + 5 2.264093 1 Fe s 4 -1.769356 1 Fe s + 26 -1.764030 1 Fe dzz 65 -0.829451 4 O pz + 80 0.829451 5 O pz 108 0.697163 7 C px + 124 0.697163 8 C py 35 0.596689 2 C pz + 50 -0.596689 3 C pz 93 -0.510359 6 C px - Vector 90 Occ=0.000000D+00 E= 5.427092D-01 Symmetry=a2" - MO Center= -2.8D-13, -3.7D-13, 8.3D-14, r^2= 5.7D+00 + Vector 90 Occ=0.000000D+00 E= 5.427091D-01 Symmetry=a2" + MO Center= -5.7D-15, -8.7D-15, 1.7D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.704588 2 C pz 50 0.704588 3 C pz - 29 -0.643352 2 C s 44 0.643352 3 C s - 14 -0.611107 1 Fe pz 32 -0.605045 2 C pz - 47 -0.605045 3 C pz 65 -0.439686 4 O pz - 80 -0.439686 5 O pz 28 0.342539 2 C s + 29 -0.643350 2 C s 44 0.643350 3 C s + 14 -0.611110 1 Fe pz 32 -0.605045 2 C pz + 47 -0.605045 3 C pz 65 -0.439685 4 O pz + 80 -0.439685 5 O pz 28 0.342539 2 C s Vector 91 Occ=0.000000D+00 E= 5.494481D-01 Symmetry=a1' - MO Center= -2.2D-14, 1.3D-14, -2.2D-14, r^2= 6.1D+00 + MO Center= -1.3D-15, -2.8D-14, -1.2D-13, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.038953 2 C s 44 1.038953 3 C s - 26 -0.732230 1 Fe dzz 89 -0.730595 6 C s + 29 1.038965 2 C s 44 1.038965 3 C s + 26 -0.732248 1 Fe dzz 89 -0.730595 6 C s 104 -0.730595 7 C s 119 -0.730595 8 C s - 35 -0.607450 2 C pz 50 0.607450 3 C pz - 32 0.515533 2 C pz 47 -0.515533 3 C pz + 35 -0.607443 2 C pz 50 0.607443 3 C pz + 32 0.515530 2 C pz 47 -0.515530 3 C pz Vector 92 Occ=0.000000D+00 E= 5.821471D-01 Symmetry=e' - MO Center= -4.5D-01, -5.4D-01, -7.1D-17, r^2= 5.1D+00 + MO Center= -6.4D-01, -2.9D-01, 2.1D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.431432 1 Fe dxx 24 -1.431432 1 Fe dyy - 124 -0.889967 8 C py 108 0.864353 7 C px - 121 0.741415 8 C py 105 -0.706299 7 C px - 13 0.678256 1 Fe py 12 -0.621563 1 Fe px - 119 0.619391 8 C s 104 -0.588962 7 C s + 21 1.409194 1 Fe dxx 24 -1.409194 1 Fe dyy + 108 0.916655 7 C px 124 -0.810412 8 C py + 105 -0.785442 7 C px 12 -0.757390 1 Fe px + 104 -0.657896 7 C s 121 0.639783 8 C py + 94 0.615716 6 C py 119 0.531683 8 C s Vector 93 Occ=0.000000D+00 E= 5.821471D-01 Symmetry=e' - MO Center= 4.5D-01, 5.4D-01, -5.9D-16, r^2= 5.1D+00 + MO Center= 6.4D-01, 2.9D-01, 1.7D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.862863 1 Fe dxy 123 0.722901 8 C px - 109 0.711252 7 C py 89 -0.697643 6 C s - 94 -0.685533 6 C py 12 0.678256 1 Fe px - 93 -0.641612 6 C px 13 0.621563 1 Fe py - 91 0.607840 6 C py 90 0.604671 6 C px + 22 2.818388 1 Fe dxy 13 0.757390 1 Fe py + 93 -0.744352 6 C px 109 0.730097 7 C py + 89 -0.686804 6 C s 123 0.681776 8 C px + 90 0.603410 6 C px 91 0.590266 6 C py + 94 -0.562177 6 C py 121 0.527267 8 C py - Vector 94 Occ=0.000000D+00 E= 6.360290D-01 Symmetry=a1' - MO Center= 5.8D-15, 4.8D-14, 2.6D-14, r^2= 9.4D+00 + Vector 94 Occ=0.000000D+00 E= 6.360293D-01 Symmetry=a1' + MO Center= -8.0D-15, 1.2D-14, 8.4D-15, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 4.419814 1 Fe s 4 -3.467050 1 Fe s - 29 -2.201423 2 C s 44 -2.201423 3 C s - 21 -1.636555 1 Fe dxx 24 -1.636555 1 Fe dyy - 26 1.500973 1 Fe dzz 35 -1.351322 2 C pz - 50 1.351322 3 C pz 108 0.797847 7 C px + 5 4.419824 1 Fe s 4 -3.467056 1 Fe s + 29 -2.201398 2 C s 44 -2.201398 3 C s + 21 -1.636557 1 Fe dxx 24 -1.636557 1 Fe dyy + 26 1.500954 1 Fe dzz 35 -1.351316 2 C pz + 50 1.351316 3 C pz 108 0.797848 7 C px Vector 95 Occ=0.000000D+00 E= 6.580583D-01 Symmetry=e' - MO Center= 5.9D-02, -2.0D-02, 6.8D-16, r^2= 1.0D+01 + MO Center= -5.0D-02, -3.7D-02, -9.2D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.651017 1 Fe px 63 0.977056 4 O px - 78 0.977056 5 O px 33 -0.899332 2 C px - 48 -0.899332 3 C px 94 0.628935 6 C py - 108 0.532754 7 C px 123 -0.529033 8 C px - 139 -0.521128 9 O py 168 0.467285 11 O px + 13 1.279874 1 Fe py 12 1.110454 1 Fe px + 22 -0.808202 1 Fe dxy 64 0.757417 4 O py + 79 0.757417 5 O py 34 -0.697165 2 C py + 49 -0.697165 3 C py 109 -0.671129 7 C py + 63 0.657156 4 O px 78 0.657156 5 O px Vector 96 Occ=0.000000D+00 E= 6.580583D-01 Symmetry=e' - MO Center= -5.9D-02, 2.0D-02, 3.3D-14, r^2= 1.0D+01 + MO Center= 5.0D-02, 3.7D-02, -8.5D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.651017 1 Fe py 64 0.977056 4 O py - 79 0.977056 5 O py 34 -0.899332 2 C py - 49 -0.899332 3 C py 22 -0.687126 1 Fe dxy - 109 -0.670581 7 C py 93 0.597110 6 C px - 154 0.582705 10 O py 138 -0.478594 9 O px + 12 1.279874 1 Fe px 13 -1.110454 1 Fe py + 63 0.757417 4 O px 78 0.757417 5 O px + 33 -0.697165 2 C px 48 -0.697165 3 C px + 64 -0.657156 4 O py 79 -0.657156 5 O py + 34 0.604880 2 C py 49 0.604880 3 C py Vector 97 Occ=0.000000D+00 E= 6.615027D-01 Symmetry=e" - MO Center= -1.2D+00, -4.1D-01, -2.0D-15, r^2= 9.1D+00 + MO Center= -1.2D+00, 4.0D-01, 9.8D-16, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 1.300231 7 C pz 155 -1.294397 10 O pz - 125 -0.995403 8 C pz 170 0.990936 11 O pz - 152 0.577831 10 O pz 167 -0.442363 11 O pz - 23 0.334901 1 Fe dxz 95 -0.304829 6 C pz - 140 0.303461 9 O pz 25 -0.209656 1 Fe dyz + 110 1.359350 7 C pz 155 -1.353250 10 O pz + 95 -0.715731 6 C pz 140 0.712519 9 O pz + 125 -0.643619 8 C pz 170 0.640731 11 O pz + 152 0.604104 10 O pz 23 0.384598 1 Fe dxz + 137 -0.318075 9 O pz 167 -0.286029 11 O pz Vector 98 Occ=0.000000D+00 E= 6.615027D-01 Symmetry=e" - MO Center= 1.2D+00, 4.1D-01, -1.6D-14, r^2= 9.1D+00 + MO Center= 1.2D+00, -4.0D-01, -2.7D-13, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 1.325385 6 C pz 140 -1.319437 9 O pz - 125 -0.926682 8 C pz 170 0.922524 11 O pz - 137 0.589010 9 O pz 167 -0.411823 11 O pz - 110 -0.398703 7 C pz 155 0.396914 10 O pz - 25 -0.334901 1 Fe dyz 23 -0.209656 1 Fe dxz + 125 -1.198049 8 C pz 170 1.192673 11 O pz + 95 1.156415 6 C pz 140 -1.151226 9 O pz + 167 -0.532421 11 O pz 137 0.513918 9 O pz + 25 -0.384598 1 Fe dyz 64 -0.190874 4 O py + 79 0.190874 5 O py 122 0.181063 8 C pz - Vector 99 Occ=0.000000D+00 E= 7.019314D-01 Symmetry=a2' - MO Center= 1.8D-13, 1.5D-12, -1.4D-17, r^2= 1.1D+01 + Vector 99 Occ=0.000000D+00 E= 7.019313D-01 Symmetry=a2' + MO Center= -4.7D-13, 1.5D-13, -2.9D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.027021 7 C py 123 -1.027021 8 C px @@ -1714,107 +1720,107 @@ task dft energy 151 0.415114 10 O py 165 -0.415114 11 O px Vector 100 Occ=0.000000D+00 E= 7.188133D-01 Symmetry=a2" - MO Center= -1.7D-13, -1.4D-13, 1.5D-14, r^2= 9.7D+00 + MO Center= 2.7D-15, -2.1D-14, 4.6D-15, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.072122 1 Fe pz 95 -1.112024 6 C pz + 14 3.072118 1 Fe pz 95 -1.112024 6 C pz 110 -1.112024 7 C pz 125 -1.112024 8 C pz 140 0.936999 9 O pz 155 0.936999 10 O pz - 170 0.936999 11 O pz 29 -0.807464 2 C s - 44 0.807464 3 C s 35 0.759607 2 C pz + 170 0.936999 11 O pz 29 -0.807460 2 C s + 44 0.807460 3 C s 35 0.759607 2 C pz Vector 101 Occ=0.000000D+00 E= 7.232888D-01 Symmetry=e' - MO Center= -7.9D-01, 6.2D-01, 1.3D-13, r^2= 9.6D+00 + MO Center= -3.1D-01, 9.6D-01, 2.7D-13, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.350204 1 Fe dxy 109 2.555664 7 C py - 93 -1.603065 6 C px 21 1.485455 1 Fe dxx - 24 -1.485455 1 Fe dyy 154 -1.436948 10 O py - 123 0.983750 8 C px 94 0.962151 6 C py - 34 -0.894613 2 C py 49 -0.894613 3 C py + 22 2.330239 1 Fe dxy 109 2.242467 7 C py + 21 1.911813 1 Fe dxx 24 -1.911813 1 Fe dyy + 93 -1.873640 6 C px 94 1.427851 6 C py + 154 -1.270844 10 O py 138 1.001791 9 O px + 108 0.901439 7 C px 34 -0.870944 2 C py Vector 102 Occ=0.000000D+00 E= 7.232888D-01 Symmetry=e' - MO Center= 7.9D-01, -6.2D-01, 1.9D-15, r^2= 9.6D+00 + MO Center= 3.1D-01, -9.6D-01, -1.6D-13, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.970910 1 Fe dxy 123 2.455649 8 C px - 94 -1.730534 6 C py 21 -1.675102 1 Fe dxx - 24 1.675102 1 Fe dyy 168 -1.384784 11 O px - 93 1.162181 6 C px 139 0.908820 9 O py - 33 -0.894613 2 C px 48 -0.894613 3 C px + 22 3.823627 1 Fe dxy 123 2.636255 8 C px + 168 -1.476229 11 O px 109 1.403321 7 C py + 94 -1.371758 6 C py 21 -1.165119 1 Fe dxx + 24 1.165119 1 Fe dyy 33 -0.870944 2 C px + 48 -0.870944 3 C px 154 -0.756491 10 O py Vector 103 Occ=0.000000D+00 E= 7.725909D-01 Symmetry=e" - MO Center= 1.5D-02, 2.9D-02, 1.1D-14, r^2= 1.1D+01 + MO Center= 2.0D-02, 2.6D-02, 4.5D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.795285 1 Fe dyz 23 -2.783483 1 Fe dxz - 34 -2.572709 2 C py 49 2.572709 3 C py - 33 1.886840 2 C px 48 -1.886840 3 C px - 64 1.324732 4 O py 79 -1.324732 5 O py - 63 -0.971566 4 O px 78 0.971566 5 O px + 25 3.526465 1 Fe dyz 23 -3.117051 1 Fe dxz + 34 -2.390484 2 C py 49 2.390484 3 C py + 33 2.112955 2 C px 48 -2.112955 3 C px + 64 1.230901 4 O py 79 -1.230901 5 O py + 63 -1.087997 4 O px 78 1.087997 5 O px Vector 104 Occ=0.000000D+00 E= 7.725909D-01 Symmetry=e" - MO Center= -1.5D-02, -2.9D-02, -1.5D-13, r^2= 1.1D+01 + MO Center= -2.0D-02, -2.6D-02, 1.7D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.795285 1 Fe dxz 25 2.783483 1 Fe dyz - 33 -2.572709 2 C px 48 2.572709 3 C px - 34 -1.886840 2 C py 49 1.886840 3 C py - 63 1.324732 4 O px 78 -1.324732 5 O px - 64 0.971566 4 O py 79 -0.971566 5 O py + 23 3.526465 1 Fe dxz 25 3.117051 1 Fe dyz + 33 -2.390484 2 C px 48 2.390484 3 C px + 34 -2.112955 2 C py 49 2.112955 3 C py + 63 1.230901 4 O px 78 -1.230901 5 O px + 64 1.087997 4 O py 79 -1.087997 5 O py - Vector 105 Occ=0.000000D+00 E= 7.920248D-01 Symmetry=a1' - MO Center= -5.7D-14, 9.0D-14, 4.5D-14, r^2= 6.0D+00 + Vector 105 Occ=0.000000D+00 E= 7.920250D-01 Symmetry=a1' + MO Center= -3.0D-15, -1.2D-15, 9.1D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.174636 1 Fe s 4 1.791783 1 Fe s - 26 -1.663169 1 Fe dzz 21 -1.284273 1 Fe dxx - 24 -1.284273 1 Fe dyy 35 0.621253 2 C pz - 50 -0.621253 3 C pz 65 -0.478643 4 O pz - 80 0.478643 5 O pz 89 0.393176 6 C s + 5 2.174628 1 Fe s 4 1.791794 1 Fe s + 26 -1.663155 1 Fe dzz 21 -1.284271 1 Fe dxx + 24 -1.284271 1 Fe dyy 35 0.621251 2 C pz + 50 -0.621251 3 C pz 65 -0.478645 4 O pz + 80 0.478645 5 O pz 89 0.393172 6 C s - Vector 106 Occ=0.000000D+00 E= 8.500484D-01 Symmetry=e' - MO Center= 4.6D-01, 4.4D-01, 6.0D-16, r^2= 6.7D+00 + Vector 106 Occ=0.000000D+00 E= 8.500486D-01 Symmetry=e' + MO Center= 4.6D-01, -4.5D-01, 3.4D-15, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 6.911743 6 C s 22 -5.700061 1 Fe dxy - 119 -3.534542 8 C s 104 -3.377201 7 C s - 13 -2.665897 1 Fe py 12 -2.596731 1 Fe px - 94 -1.518551 6 C py 124 -1.504927 8 C py - 93 -1.480325 6 C px 108 -1.465295 7 C px + 119 6.666919 8 C s 89 -4.914409 6 C s + 22 4.052879 1 Fe dxy 13 3.721505 1 Fe py + 124 2.116313 8 C py 94 2.088894 6 C py + 109 2.060951 7 C py 21 2.004400 1 Fe dxx + 24 -2.004400 1 Fe dyy 104 -1.752510 7 C s - Vector 107 Occ=0.000000D+00 E= 8.500484D-01 Symmetry=e' - MO Center= -4.6D-01, -4.4D-01, -7.4D-17, r^2= 6.7D+00 + Vector 107 Occ=0.000000D+00 E= 8.500486D-01 Symmetry=e' + MO Center= -4.6D-01, 4.5D-01, -3.2D-15, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 6.031165 7 C s 119 -5.940325 8 C s - 21 -2.850030 1 Fe dxx 24 2.850030 1 Fe dyy - 12 2.665897 1 Fe px 13 -2.596731 1 Fe py - 108 1.527228 7 C px 123 1.487572 8 C px - 124 -1.488191 8 C py 93 1.473948 6 C px + 104 6.686483 7 C s 89 -4.860960 6 C s + 22 4.008800 1 Fe dxy 12 3.721505 1 Fe px + 108 2.116488 7 C px 93 2.088544 6 C px + 123 2.061125 8 C px 21 -2.026440 1 Fe dxx + 24 2.026440 1 Fe dyy 119 -1.825523 8 C s - Vector 108 Occ=0.000000D+00 E= 9.736434D-01 Symmetry=a2" - MO Center= -1.3D-15, 2.4D-15, 4.8D-13, r^2= 8.7D+00 + Vector 108 Occ=0.000000D+00 E= 9.736431D-01 Symmetry=a2" + MO Center= -2.2D-15, -1.1D-15, -1.2D-14, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.232374 1 Fe pz 29 -6.896764 2 C s - 44 6.896764 3 C s 35 3.308210 2 C pz - 50 3.308210 3 C pz 28 1.287183 2 C s - 43 -1.287183 3 C s 65 -1.117082 4 O pz - 80 -1.117082 5 O pz 62 0.411541 4 O pz + 14 7.232358 1 Fe pz 29 -6.896734 2 C s + 44 6.896734 3 C s 35 3.308212 2 C pz + 50 3.308212 3 C pz 28 1.287182 2 C s + 43 -1.287182 3 C s 65 -1.117074 4 O pz + 80 -1.117074 5 O pz 62 0.411542 4 O pz Vector 109 Occ=0.000000D+00 E= 1.077754D+00 Symmetry=a1' - MO Center= -1.0D-13, -9.9D-14, -5.5D-13, r^2= 7.9D+00 + MO Center= -6.6D-15, -3.0D-14, -3.2D-14, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 6.480107 2 C s 44 6.480107 3 C s - 26 -4.992480 1 Fe dzz 89 -2.035023 6 C s - 104 -2.035023 7 C s 119 -2.035023 8 C s - 4 -1.819891 1 Fe s 35 -1.606571 2 C pz - 50 1.606571 3 C pz 28 -1.413933 2 C s + 29 6.480148 2 C s 44 6.480148 3 C s + 26 -4.992514 1 Fe dzz 89 -2.035014 6 C s + 104 -2.035014 7 C s 119 -2.035014 8 C s + 4 -1.819901 1 Fe s 35 -1.606562 2 C pz + 50 1.606562 3 C pz 28 -1.413935 2 C s - Vector 110 Occ=0.000000D+00 E= 1.088007D+00 Symmetry=a1" - MO Center= 3.5D-15, 2.7D-15, -9.3D-17, r^2= 4.8D+00 + Vector 110 Occ=0.000000D+00 E= 1.088006D+00 Symmetry=a1" + MO Center= 7.7D-15, -9.3D-15, -9.3D-18, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 0.884771 7 C dyz 128 -0.884771 8 C dxz @@ -1824,67 +1830,67 @@ task dft energy 143 0.186372 9 O dxz 145 -0.186372 9 O dyz Vector 111 Occ=0.000000D+00 E= 1.120000D+00 Symmetry=e" - MO Center= -5.2D-01, -1.2D-01, -2.9D-16, r^2= 5.3D+00 + MO Center= -5.3D-01, 9.4D-02, -5.2D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 -0.816187 7 C dxz 110 0.780980 7 C pz - 130 0.566138 8 C dyz 125 -0.556679 8 C pz - 33 0.495337 2 C px 48 -0.495337 3 C px - 155 -0.482148 10 O pz 36 -0.384394 2 C dxx - 39 0.384394 2 C dyy 51 0.384394 3 C dxx + 113 -0.845431 7 C dxz 110 0.803468 7 C pz + 33 0.539230 2 C px 48 -0.539230 3 C px + 155 -0.496031 10 O pz 125 -0.431655 8 C pz + 130 0.430935 8 C dyz 37 0.370123 2 C dxy + 52 -0.370123 3 C dxy 95 -0.371812 6 C pz Vector 112 Occ=0.000000D+00 E= 1.120000D+00 Symmetry=e" - MO Center= 5.2D-01, 1.2D-01, 3.3D-16, r^2= 5.3D+00 + MO Center= 5.3D-01, -9.4D-02, 7.9D-17, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.768788 2 C dxy 52 -0.768788 3 C dxy - 95 -0.772298 6 C pz 130 -0.631213 8 C dyz - 100 -0.617345 6 C dyz 125 0.580399 8 C pz - 98 -0.574144 6 C dxz 34 0.495337 2 C py - 49 -0.495337 3 C py 140 0.476788 9 O pz + 130 -0.730231 8 C dyz 37 0.709858 2 C dxy + 52 -0.709858 3 C dxy 95 -0.713099 6 C pz + 125 0.678548 8 C pz 100 -0.585886 6 C dyz + 34 0.539230 2 C py 49 -0.539230 3 C py + 98 -0.514273 6 C dxz 140 0.440241 9 O pz - Vector 113 Occ=0.000000D+00 E= 1.137178D+00 Symmetry=e" - MO Center= 4.3D-01, 2.9D-01, 1.6D-15, r^2= 4.7D+00 + Vector 113 Occ=0.000000D+00 E= 1.137177D+00 Symmetry=e" + MO Center= -4.3D-01, 2.9D-01, -1.5D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.728798 6 C dxz 100 -0.685316 6 C dyz - 128 0.630808 8 C dxz 115 -0.485227 7 C dyz - 23 -0.465615 1 Fe dxz 25 0.387332 1 Fe dyz - 38 0.316463 2 C dxz 53 0.316463 3 C dxz - 40 -0.263257 2 C dyz 55 -0.263257 3 C dyz + 115 0.970610 7 C dyz 100 0.637124 6 C dyz + 25 -0.603151 1 Fe dyz 40 0.409939 2 C dyz + 55 0.409939 3 C dyz 130 0.394744 8 C dyz + 37 0.373139 2 C dxy 52 -0.373139 3 C dxy + 160 0.302227 10 O dyz 98 -0.271508 6 C dxz - Vector 114 Occ=0.000000D+00 E= 1.137178D+00 Symmetry=e" - MO Center= -4.3D-01, -2.9D-01, 2.0D-14, r^2= 4.7D+00 + Vector 114 Occ=0.000000D+00 E= 1.137177D+00 Symmetry=e" + MO Center= 4.3D-01, -2.9D-01, -1.9D-13, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 0.844319 7 C dyz 128 0.741890 8 C dxz - 37 0.483512 2 C dxy 52 -0.483512 3 C dxy - 25 -0.465615 1 Fe dyz 130 0.399766 8 C dyz - 23 -0.387332 1 Fe dxz 113 0.372079 7 C dxz - 40 0.316463 2 C dyz 55 0.316463 3 C dyz + 128 0.940242 8 C dxz 98 0.697861 6 C dxz + 23 -0.603151 1 Fe dxz 38 0.409939 2 C dxz + 53 0.409939 3 C dxz 100 -0.393445 6 C dyz + 113 0.364375 7 C dxz 37 0.310679 2 C dxy + 52 -0.310679 3 C dxy 173 0.284213 11 O dxz Vector 115 Occ=0.000000D+00 E= 1.138726D+00 Symmetry=e' - MO Center= -3.7D-01, -3.4D-01, -1.6D-14, r^2= 5.5D+00 + MO Center= 5.4D-02, -5.0D-01, 4.5D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.208425 7 C s 119 -1.183833 8 C s - 149 0.791763 10 O s 164 -0.775650 11 O s - 12 0.766340 1 Fe px 13 -0.739527 1 Fe py - 108 0.677866 7 C px 124 -0.661287 8 C py - 21 -0.589257 1 Fe dxx 24 0.589257 1 Fe dyy + 119 1.377315 8 C s 13 1.004487 1 Fe py + 164 0.902393 11 O s 124 0.805110 8 C py + 104 -0.780504 7 C s 89 -0.596811 6 C s + 21 0.531508 1 Fe dxx 24 -0.531508 1 Fe dyy + 40 0.512875 2 C dyz 55 -0.512875 3 C dyz Vector 116 Occ=0.000000D+00 E= 1.138726D+00 Symmetry=e' - MO Center= 3.7D-01, 3.4D-01, 6.8D-15, r^2= 5.5D+00 + MO Center= -5.4D-02, 5.0D-01, 1.6D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 1.381171 6 C s 22 -1.178515 1 Fe dxy - 134 0.904947 9 O s 13 -0.766340 1 Fe py - 12 -0.739527 1 Fe px 119 -0.711883 8 C s - 104 -0.669287 7 C s 94 -0.598222 6 C py - 93 -0.591568 6 C px 37 -0.524990 2 C dxy + 89 1.245817 6 C s 104 -1.139762 7 C s + 22 -1.063017 1 Fe dxy 12 -1.004487 1 Fe px + 134 0.816238 9 O s 149 -0.746753 10 O s + 108 -0.709237 7 C px 93 -0.617316 6 C px + 38 -0.512875 2 C dxz 53 0.512875 3 C dxz Vector 117 Occ=0.000000D+00 E= 1.190423D+00 Symmetry=a2' - MO Center= -1.9D-16, -2.5D-16, -1.4D-30, r^2= 5.1D+00 + MO Center= -5.2D-15, -1.7D-15, -5.2D-19, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 0.796921 7 C dxy 127 -0.796921 8 C dxy @@ -1894,187 +1900,187 @@ task dft energy 157 -0.208399 10 O dxy 172 0.208399 11 O dxy Vector 118 Occ=0.000000D+00 E= 1.202141D+00 Symmetry=e' - MO Center= 3.0D-02, -1.8D-01, 2.8D-16, r^2= 5.9D+00 + MO Center= -1.7D-01, 6.3D-02, -4.5D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.800611 8 C s 22 1.561378 1 Fe dxy - 21 1.508887 1 Fe dxx 24 -1.508887 1 Fe dyy - 109 1.066168 7 C py 13 0.967703 1 Fe py - 94 0.970728 6 C py 104 -0.972295 7 C s - 164 0.968304 11 O s 89 -0.828316 6 C s + 22 1.841585 1 Fe dxy 104 1.800354 7 C s + 21 -1.427712 1 Fe dxx 24 1.427712 1 Fe dyy + 123 1.106468 8 C px 12 0.992610 1 Fe px + 89 -0.976970 6 C s 93 0.969985 6 C px + 149 0.968146 10 O s 119 -0.823384 8 C s Vector 119 Occ=0.000000D+00 E= 1.202141D+00 Symmetry=e' - MO Center= -3.0D-02, 1.8D-01, -9.1D-16, r^2= 5.9D+00 + MO Center= 1.7D-01, -6.3D-02, -1.7D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.017773 1 Fe dxy 89 -1.600938 6 C s - 104 1.517812 7 C s 123 1.144210 8 C px - 12 0.967703 1 Fe px 134 -0.860927 9 O s - 93 0.814643 6 C px 149 0.816225 10 O s - 21 -0.780689 1 Fe dxx 24 0.780689 1 Fe dyy + 22 2.855423 1 Fe dxy 119 1.603489 8 C s + 89 -1.514816 6 C s 109 1.160796 7 C py + 13 0.992610 1 Fe py 21 0.920792 1 Fe dxx + 24 -0.920792 1 Fe dyy 94 0.861329 6 C py + 164 0.862281 11 O s 134 -0.814597 9 O s Vector 120 Occ=0.000000D+00 E= 1.292148D+00 Symmetry=e" - MO Center= 1.9D-01, -1.3D-01, -3.8D-16, r^2= 5.5D+00 + MO Center= 6.6D-02, 2.2D-01, 4.8D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.442746 1 Fe dxz 33 -0.999533 2 C px - 48 0.999533 3 C px 110 0.741105 7 C pz - 100 0.705088 6 C dyz 128 -0.695124 8 C dxz - 38 0.556420 2 C dxz 53 0.556420 3 C dxz - 113 0.506968 7 C dxz 95 -0.482991 6 C pz + 25 2.967038 1 Fe dyz 23 -1.772632 1 Fe dxz + 34 -0.861420 2 C py 49 0.861420 3 C py + 125 0.723765 8 C pz 98 0.662400 6 C dxz + 130 0.589094 8 C dyz 113 -0.544267 7 C dxz + 110 -0.539909 7 C pz 33 0.514648 2 C px Vector 121 Occ=0.000000D+00 E= 1.292148D+00 Symmetry=e" - MO Center= -1.9D-01, 1.3D-01, -2.3D-15, r^2= 5.5D+00 + MO Center= -6.6D-02, -2.2D-01, -4.1D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.442746 1 Fe dyz 34 -0.999533 2 C py - 49 0.999533 3 C py 115 -0.756616 7 C dyz - 125 0.706732 8 C pz 98 0.682969 6 C dxz - 95 -0.576900 6 C pz 40 0.556420 2 C dyz - 55 0.556420 3 C dyz 130 0.445476 8 C dyz + 23 2.967038 1 Fe dxz 25 1.772632 1 Fe dyz + 33 -0.861420 2 C px 48 0.861420 3 C px + 128 -0.804245 8 C dxz 95 -0.729583 6 C pz + 115 -0.672807 7 C dyz 100 0.533859 6 C dyz + 110 0.524015 7 C pz 34 -0.514648 2 C py Vector 122 Occ=0.000000D+00 E= 1.295221D+00 Symmetry=a1' - MO Center= -1.0D-14, -3.6D-15, -1.4D-14, r^2= 5.7D+00 + MO Center= -2.0D-14, -2.6D-14, -7.3D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.170972 1 Fe dzz 35 -0.747945 2 C pz - 50 0.747945 3 C pz 89 -0.636704 6 C s - 104 -0.636704 7 C s 119 -0.636704 8 C s - 29 0.535763 2 C s 44 0.535763 3 C s - 108 -0.513913 7 C px 124 -0.513913 8 C py + 26 1.171013 1 Fe dzz 35 -0.747951 2 C pz + 50 0.747951 3 C pz 89 -0.636698 6 C s + 104 -0.636698 7 C s 119 -0.636698 8 C s + 29 0.535711 2 C s 44 0.535711 3 C s + 108 -0.513915 7 C px 124 -0.513915 8 C py Vector 123 Occ=0.000000D+00 E= 1.338471D+00 Symmetry=e' - MO Center= -1.5D-01, -1.4D-02, 2.5D-16, r^2= 5.6D+00 + MO Center= 9.7D-02, -1.2D-01, 1.3D-12, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.064734 1 Fe dxx 24 -1.064734 1 Fe dyy - 149 -0.912293 10 O s 22 -0.768614 1 Fe dxy - 38 -0.745832 2 C dxz 53 0.745832 3 C dxz - 94 0.623377 6 C py 123 -0.610391 8 C px - 164 0.597639 11 O s 93 -0.533011 6 C px + 22 1.521007 1 Fe dxy 164 0.905776 11 O s + 21 0.838490 1 Fe dxx 24 -0.838490 1 Fe dyy + 40 0.822993 2 C dyz 55 -0.822993 3 C dyz + 109 0.784674 7 C py 134 -0.622598 9 O s + 93 -0.544754 6 C px 34 -0.449008 2 C py Vector 124 Occ=0.000000D+00 E= 1.338471D+00 Symmetry=e' - MO Center= 1.5D-01, 1.4D-02, -2.0D-13, r^2= 5.6D+00 + MO Center= -9.7D-02, 1.2D-01, 9.2D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.129468 1 Fe dxy 134 -0.871759 9 O s - 109 0.835139 7 C py 40 0.745832 2 C dyz - 55 -0.745832 3 C dyz 164 0.708378 11 O s - 123 0.578702 8 C px 37 -0.535325 2 C dxy - 52 -0.535325 3 C dxy 34 -0.406916 2 C py + 22 1.676980 1 Fe dxy 149 0.882407 10 O s + 38 0.822993 2 C dxz 53 -0.822993 3 C dxz + 123 0.810434 8 C px 21 -0.760503 1 Fe dxx + 24 0.760503 1 Fe dyy 134 -0.686443 9 O s + 94 -0.511574 6 C py 33 -0.449008 2 C px Vector 125 Occ=0.000000D+00 E= 1.339851D+00 Symmetry=e" - MO Center= -1.9D-01, 2.7D-01, 6.5D-14, r^2= 5.2D+00 + MO Center= -1.9D-01, -2.8D-01, -9.9D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.427200 1 Fe dxz 33 -0.974912 2 C px - 48 0.974912 3 C px 38 0.838603 2 C dxz - 53 0.838603 3 C dxz 113 -0.638057 7 C dxz - 98 -0.391843 6 C dxz 110 -0.369944 7 C pz - 100 -0.364094 6 C dyz 63 0.349761 4 O px + 25 1.102566 1 Fe dyz 23 -0.914277 1 Fe dxz + 34 -0.753156 2 C py 49 0.753156 3 C py + 40 0.647853 2 C dyz 55 0.647853 3 C dyz + 33 0.624537 2 C px 48 -0.624537 3 C px + 130 -0.610584 8 C dyz 113 0.546525 7 C dxz Vector 126 Occ=0.000000D+00 E= 1.339851D+00 Symmetry=e" - MO Center= 1.9D-01, -2.7D-01, 1.4D-13, r^2= 5.2D+00 + MO Center= 1.9D-01, 2.8D-01, -3.3D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.427200 1 Fe dyz 34 -0.974912 2 C py - 49 0.974912 3 C py 40 0.838603 2 C dyz - 55 0.838603 3 C dyz 130 -0.666321 8 C dyz - 125 -0.387149 8 C pz 64 0.349761 4 O py - 79 -0.349761 5 O py 100 -0.335315 6 C dyz + 23 1.102566 1 Fe dxz 25 0.914277 1 Fe dyz + 33 -0.753156 2 C px 48 0.753156 3 C px + 38 0.647853 2 C dxz 53 0.647853 3 C dxz + 34 -0.624537 2 C py 49 0.624537 3 C py + 40 0.537217 2 C dyz 55 0.537217 3 C dyz - Vector 127 Occ=0.000000D+00 E= 1.394987D+00 Symmetry=e' - MO Center= -4.7D-01, -1.1D+00, -1.5D-15, r^2= 8.3D+00 + Vector 127 Occ=0.000000D+00 E= 1.394991D+00 Symmetry=e' + MO Center= 1.1D+00, -5.5D-01, -7.5D-15, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 3.946190 11 O s 119 -3.358058 8 C s - 149 -3.144190 10 O s 104 2.675586 7 C s - 21 -2.373915 1 Fe dxx 24 2.373915 1 Fe dyy - 124 1.562710 8 C py 108 -1.423805 7 C px - 93 1.411951 6 C px 163 1.308862 11 O s + 22 3.906465 1 Fe dxy 164 -3.815347 11 O s + 134 3.368144 9 O s 119 3.246725 8 C s + 89 -2.866170 6 C s 109 1.619227 7 C py + 93 -1.607747 6 C px 21 1.427159 1 Fe dxx + 24 -1.427159 1 Fe dyy 163 -1.265462 11 O s - Vector 128 Occ=0.000000D+00 E= 1.394987D+00 Symmetry=e' - MO Center= 4.7D-01, 1.1D+00, 1.1D-15, r^2= 8.3D+00 + Vector 128 Occ=0.000000D+00 E= 1.394991D+00 Symmetry=e' + MO Center= -1.1D+00, 5.5D-01, -1.0D-14, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 4.747829 1 Fe dxy 134 4.093633 9 O s - 89 -3.483526 6 C s 149 -2.741369 10 O s - 104 2.332801 7 C s 123 1.711739 8 C px - 109 1.524006 7 C py 133 1.357765 9 O s - 164 -1.352264 11 O s 94 -1.311749 6 C py + 149 4.147390 10 O s 104 -3.529282 7 C s + 22 -2.854317 1 Fe dxy 134 -2.460985 9 O s + 89 2.094211 6 C s 21 1.953232 1 Fe dxx + 24 -1.953232 1 Fe dyy 164 -1.686405 11 O s + 94 1.635367 6 C py 108 1.441747 7 C px - Vector 129 Occ=0.000000D+00 E= 1.415616D+00 Symmetry=a2" - MO Center= 6.7D-16, 1.1D-14, 3.2D-14, r^2= 7.1D+00 + Vector 129 Occ=0.000000D+00 E= 1.415604D+00 Symmetry=a2" + MO Center= 1.0D-14, 1.0D-14, -2.2D-15, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.875438 1 Fe pz 29 -2.811116 2 C s - 44 2.811116 3 C s 59 2.463209 4 O s - 74 -2.463209 5 O s 58 0.912387 4 O s - 73 -0.912387 5 O s 113 -0.672271 7 C dxz - 130 -0.672271 8 C dyz 65 -0.588044 4 O pz + 14 2.875581 1 Fe pz 29 -2.812605 2 C s + 44 2.812605 3 C s 59 2.464971 4 O s + 74 -2.464971 5 O s 58 0.912977 4 O s + 73 -0.912977 5 O s 113 -0.672003 7 C dxz + 130 -0.672003 8 C dyz 65 -0.588397 4 O pz - Vector 130 Occ=0.000000D+00 E= 1.442830D+00 Symmetry=a2" - MO Center= 7.7D-17, -3.7D-15, -3.0D-13, r^2= 8.0D+00 + Vector 130 Occ=0.000000D+00 E= 1.442811D+00 Symmetry=a2" + MO Center= 4.1D-15, 8.7D-16, -1.1D-13, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 3.115988 4 O s 74 -3.115988 5 O s - 29 -2.618812 2 C s 44 2.618812 3 C s - 58 1.056463 4 O s 73 -1.056463 5 O s - 65 -0.614211 4 O pz 80 -0.614211 5 O pz - 95 0.611853 6 C pz 110 0.611853 7 C pz + 59 3.114701 4 O s 74 -3.114701 5 O s + 29 -2.617330 2 C s 44 2.617330 3 C s + 58 1.055976 4 O s 73 -1.055976 5 O s + 65 -0.613909 4 O pz 80 -0.613909 5 O pz + 95 0.611914 6 C pz 110 0.611914 7 C pz Vector 131 Occ=0.000000D+00 E= 1.453753D+00 Symmetry=e' - MO Center= 5.6D-01, -3.0D-01, 4.4D-16, r^2= 5.5D+00 + MO Center= -5.7D-01, -2.8D-01, -1.7D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.929806 1 Fe px 22 -1.256839 1 Fe dxy - 104 1.130717 7 C s 123 -1.092733 8 C px - 94 0.954797 6 C py 127 -0.877537 8 C dxy - 21 0.851355 1 Fe dxx 24 -0.851355 1 Fe dyy - 149 -0.810530 10 O s 89 -0.675759 6 C s + 22 2.087092 1 Fe dxy 13 -1.589027 1 Fe py + 109 1.218672 7 C py 12 -1.133022 1 Fe px + 89 1.122367 6 C s 123 1.050486 8 C px + 112 0.844493 7 C dxy 134 -0.804596 9 O s + 119 -0.724016 8 C s 127 0.671549 8 C dxy Vector 132 Occ=0.000000D+00 E= 1.453753D+00 Symmetry=e' - MO Center= -5.6D-01, 3.0D-01, 8.3D-15, r^2= 5.5D+00 + MO Center= 5.7D-01, 2.8D-01, 1.3D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.929806 1 Fe py 22 -1.702711 1 Fe dxy - 109 -1.227874 7 C py 119 1.042969 8 C s - 112 -0.929195 7 C dxy 89 -0.915489 6 C s - 93 0.839258 6 C px 164 -0.747630 11 O s - 134 0.656249 9 O s 21 -0.628420 1 Fe dxx + 12 1.589027 1 Fe px 13 -1.133022 1 Fe py + 104 1.066010 7 C s 21 1.043546 1 Fe dxx + 24 -1.043546 1 Fe dyy 94 0.963703 6 C py + 119 -0.877988 8 C s 93 -0.842361 6 C px + 149 -0.764194 10 O s 123 -0.692048 8 C px - Vector 133 Occ=0.000000D+00 E= 1.471587D+00 Symmetry=a1' - MO Center= -7.9D-14, 9.2D-14, 9.4D-14, r^2= 9.2D+00 + Vector 133 Occ=0.000000D+00 E= 1.471580D+00 Symmetry=a1' + MO Center= -2.3D-13, 1.2D-13, -4.2D-14, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.839051 1 Fe s 89 -4.119476 6 C s - 104 -4.119476 7 C s 119 -4.119476 8 C s - 26 3.789700 1 Fe dzz 5 -3.281582 1 Fe s - 134 2.883428 9 O s 149 2.883428 10 O s - 164 2.883428 11 O s 29 -2.814934 2 C s + 4 4.838341 1 Fe s 89 -4.119442 6 C s + 104 -4.119442 7 C s 119 -4.119442 8 C s + 26 3.788791 1 Fe dzz 5 -3.281065 1 Fe s + 134 2.883608 9 O s 149 2.883608 10 O s + 164 2.883608 11 O s 29 -2.813966 2 C s - Vector 134 Occ=0.000000D+00 E= 1.551915D+00 Symmetry=a1' - MO Center= 6.3D-14, 8.6D-14, 1.7D-13, r^2= 1.0D+01 + Vector 134 Occ=0.000000D+00 E= 1.551938D+00 Symmetry=a1' + MO Center= -8.0D-14, 2.8D-14, 8.1D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 6.471576 1 Fe dzz 29 -6.250731 2 C s - 44 -6.250731 3 C s 4 5.937470 1 Fe s - 5 -4.917255 1 Fe s 59 3.443867 4 O s - 74 3.443867 5 O s 21 1.418714 1 Fe dxx - 24 1.418714 1 Fe dyy 134 -1.320085 9 O s + 26 6.472008 1 Fe dzz 29 -6.250539 2 C s + 44 -6.250539 3 C s 4 5.939151 1 Fe s + 5 -4.918826 1 Fe s 59 3.443405 4 O s + 74 3.443405 5 O s 21 1.419524 1 Fe dxx + 24 1.419524 1 Fe dyy 134 -1.319885 9 O s - Vector 135 Occ=0.000000D+00 E= 1.696241D+00 Symmetry=a1' - MO Center= 3.5D-14, 4.0D-14, -1.8D-14, r^2= 9.3D+00 + Vector 135 Occ=0.000000D+00 E= 1.696261D+00 Symmetry=a1' + MO Center= 1.0D-14, 8.7D-17, 3.1D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.096948 1 Fe s 4 -6.282888 1 Fe s - 21 -3.273278 1 Fe dxx 24 -3.273278 1 Fe dyy - 59 3.228228 4 O s 74 3.228228 5 O s - 29 -3.107733 2 C s 44 -3.107733 3 C s - 35 -1.984265 2 C pz 50 1.984265 3 C pz + 5 7.096105 1 Fe s 4 -6.281836 1 Fe s + 21 -3.272998 1 Fe dxx 24 -3.272998 1 Fe dyy + 59 3.228632 4 O s 74 3.228632 5 O s + 29 -3.108620 2 C s 44 -3.108620 3 C s + 35 -1.984340 2 C pz 50 1.984340 3 C pz Vector 136 Occ=0.000000D+00 E= 1.756527D+00 Symmetry=a1" - MO Center= -1.2D-15, -1.0D-15, -1.5D-17, r^2= 8.9D+00 + MO Center= 4.1D-14, 6.7D-14, -2.4D-16, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 0.950334 10 O dyz 173 -0.950334 11 O dxz @@ -2084,157 +2090,157 @@ task dft energy 158 0.254641 10 O dxz 175 -0.254641 11 O dyz Vector 137 Occ=0.000000D+00 E= 1.757284D+00 Symmetry=e' - MO Center= -3.5D-01, -5.4D-01, 1.0D-16, r^2= 8.2D+00 + MO Center= -3.3D-01, -5.6D-01, -2.5D-16, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.505246 1 Fe dxx 24 -0.505246 1 Fe dyy - 176 -0.435365 11 O dzz 66 0.418596 4 O dxx - 69 -0.418596 4 O dyy 81 0.418596 5 O dxx - 84 -0.418596 5 O dyy 161 0.384918 10 O dzz - 171 0.386004 11 O dxx 159 -0.338065 10 O dyy + 21 0.504146 1 Fe dxx 24 -0.504146 1 Fe dyy + 176 -0.438919 11 O dzz 66 0.417682 4 O dxx + 69 -0.417682 4 O dyy 81 0.417682 5 O dxx + 84 -0.417682 5 O dyy 171 0.389442 11 O dxx + 161 0.379580 10 O dzz 159 -0.333054 10 O dyy Vector 138 Occ=0.000000D+00 E= 1.757284D+00 Symmetry=e' - MO Center= 3.5D-01, 5.4D-01, -1.6D-16, r^2= 8.2D+00 + MO Center= 3.3D-01, 5.6D-01, 4.4D-13, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.010492 1 Fe dxy 67 0.837191 4 O dxy - 82 0.837191 5 O dxy 37 -0.474825 2 C dxy - 52 -0.474825 3 C dxy 142 0.476158 9 O dxy - 146 0.473591 9 O dzz 123 0.400434 8 C px - 97 -0.373914 6 C dxy 109 0.367850 7 C py + 22 1.008291 1 Fe dxy 67 0.835364 4 O dxy + 82 0.835364 5 O dxy 37 -0.473789 2 C dxy + 52 -0.473789 3 C dxy 142 0.475123 9 O dxy + 146 0.472561 9 O dzz 123 0.402469 8 C px + 97 -0.373100 6 C dxy 109 0.364142 7 C py Vector 139 Occ=0.000000D+00 E= 1.757870D+00 Symmetry=e" - MO Center= -3.0D-03, 1.0D-02, 2.9D-14, r^2= 8.6D+00 + MO Center= -1.0D-02, -1.0D-03, -4.1D-14, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.016946 4 O dxy 82 -1.016946 5 O dxy - 37 -0.524634 2 C dxy 52 0.524634 3 C dxy - 23 -0.355956 1 Fe dxz 66 -0.302782 4 O dxx - 69 0.302782 4 O dyy 81 0.302782 5 O dxx - 84 -0.302782 5 O dyy 110 -0.207047 7 C pz + 66 0.557140 4 O dxx 69 -0.557140 4 O dyy + 81 -0.557140 5 O dxx 84 0.557140 5 O dyy + 67 -0.399082 4 O dxy 82 0.399082 5 O dxy + 23 0.332010 1 Fe dxz 36 -0.287424 2 C dxx + 39 0.287424 2 C dyy 51 0.287424 3 C dxx Vector 140 Occ=0.000000D+00 E= 1.757870D+00 Symmetry=e" - MO Center= 3.0D-03, -1.0D-02, -2.3D-16, r^2= 8.6D+00 + MO Center= 1.0D-02, 1.0D-03, -4.2D-13, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.605563 4 O dxy 82 -0.605563 5 O dxy - 66 0.508473 4 O dxx 69 -0.508473 4 O dyy - 81 -0.508473 5 O dxx 84 0.508473 5 O dyy - 25 -0.355956 1 Fe dyz 37 -0.312405 2 C dxy - 52 0.312405 3 C dxy 36 -0.262317 2 C dxx + 67 1.114280 4 O dxy 82 -1.114280 5 O dxy + 37 -0.574848 2 C dxy 52 0.574848 3 C dxy + 25 -0.332010 1 Fe dyz 95 0.223358 6 C pz + 66 0.199541 4 O dxx 69 -0.199541 4 O dyy + 81 -0.199541 5 O dxx 84 0.199541 5 O dyy Vector 141 Occ=0.000000D+00 E= 1.768288D+00 Symmetry=e" - MO Center= -9.3D-01, 1.0D+00, 2.4D-15, r^2= 6.7D+00 + MO Center= -7.6D-01, 1.2D+00, -1.3D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 160 1.262111 10 O dyz 143 -0.713690 9 O dxz - 25 0.698679 1 Fe dyz 145 0.690062 9 O dyz - 115 -0.666808 7 C dyz 98 0.393944 6 C dxz - 100 -0.350333 6 C dyz 158 0.345387 10 O dxz - 173 0.311257 11 O dxz 113 -0.191971 7 C dxz + 160 1.228690 10 O dyz 143 -0.761858 9 O dxz + 145 0.740234 9 O dyz 25 0.695056 1 Fe dyz + 115 -0.648481 7 C dyz 98 0.418165 6 C dxz + 100 -0.378253 6 C dyz 158 0.338276 10 O dxz + 173 0.211224 11 O dxz 125 0.195583 8 C pz Vector 142 Occ=0.000000D+00 E= 1.768288D+00 Symmetry=e" - MO Center= 9.3D-01, -1.0D+00, -1.9D-16, r^2= 6.7D+00 + MO Center= 7.6D-01, -1.2D+00, 2.6D-14, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 173 1.281816 11 O dxz 23 0.698679 1 Fe dxz - 128 -0.677710 8 C dxz 145 -0.675660 9 O dyz - 143 0.650652 9 O dxz 160 0.383418 10 O dyz - 100 0.374687 6 C dyz 175 0.349288 11 O dyz - 98 -0.328530 6 C dxz 115 -0.211227 7 C dyz + 173 1.302044 11 O dxz 23 0.695056 1 Fe dxz + 128 -0.689063 8 C dxz 145 -0.620286 9 O dyz + 143 0.593527 9 O dxz 160 0.479848 10 O dyz + 175 0.352796 11 O dyz 100 0.346480 6 C dyz + 98 -0.297090 6 C dxz 115 -0.262148 7 C dyz Vector 143 Occ=0.000000D+00 E= 1.778474D+00 Symmetry=e' - MO Center= 8.3D-02, -7.6D-01, -4.5D-14, r^2= 7.9D+00 + MO Center= 3.5D-03, 7.6D-01, -2.6D-14, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 0.605523 8 C s 171 0.489734 11 O dxx - 176 -0.460890 11 O dzz 164 -0.431081 11 O s - 66 -0.356302 4 O dxx 69 0.356302 4 O dyy - 81 -0.356302 5 O dxx 84 0.356302 5 O dyy - 67 -0.341918 4 O dxy 82 -0.341918 5 O dxy + 67 0.730920 4 O dxy 82 0.730920 5 O dxy + 89 0.561610 6 C s 104 -0.480957 7 C s + 142 -0.447083 9 O dxy 146 -0.427451 9 O dzz + 37 -0.399955 2 C dxy 52 -0.399955 3 C dxy + 134 -0.399815 9 O s 159 -0.385420 10 O dyy Vector 144 Occ=0.000000D+00 E= 1.778474D+00 Symmetry=e' - MO Center= -8.3D-02, 7.6D-01, 1.5D-15, r^2= 7.9D+00 + MO Center= -3.5D-03, -7.6D-01, 2.2D-14, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.712604 4 O dxy 82 0.712604 5 O dxy - 89 0.547522 6 C s 104 -0.501274 7 C s - 142 -0.435885 9 O dxy 146 -0.416743 9 O dzz - 159 -0.402097 10 O dyy 37 -0.389933 2 C dxy - 52 -0.389933 3 C dxy 134 -0.389790 9 O s + 119 0.601926 8 C s 171 0.487109 11 O dxx + 176 -0.458137 11 O dzz 164 -0.428517 11 O s + 104 -0.370811 7 C s 66 -0.365460 4 O dxx + 69 0.365460 4 O dyy 81 -0.365460 5 O dxx + 84 0.365460 5 O dyy 131 0.334813 8 C dzz - Vector 145 Occ=0.000000D+00 E= 1.792353D+00 Symmetry=a1' - MO Center= -4.8D-14, 1.4D-13, 7.7D-15, r^2= 8.5D+00 + Vector 145 Occ=0.000000D+00 E= 1.792355D+00 Symmetry=a1' + MO Center= -4.8D-15, -2.8D-15, -4.3D-17, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.603596 2 C s 44 1.603596 3 C s - 26 -1.114353 1 Fe dzz 59 -1.017852 4 O s - 74 -1.017852 5 O s 146 0.475834 9 O dzz - 161 0.475834 10 O dzz 176 0.475834 11 O dzz - 142 0.440337 9 O dxy 58 -0.432003 4 O s + 29 1.604005 2 C s 44 1.604005 3 C s + 26 -1.114585 1 Fe dzz 59 -1.018158 4 O s + 74 -1.018158 5 O s 146 0.475831 9 O dzz + 161 0.475831 10 O dzz 176 0.475831 11 O dzz + 142 0.440342 9 O dxy 58 -0.432093 4 O s - Vector 146 Occ=0.000000D+00 E= 1.987715D+00 Symmetry=e' - MO Center= -7.8D-01, 3.9D-01, 2.8D-14, r^2= 4.5D+00 + Vector 146 Occ=0.000000D+00 E= 1.987716D+00 Symmetry=e' + MO Center= 7.0D-01, -5.2D-01, -6.7D-18, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.364858 7 C s 12 1.976119 1 Fe px - 89 -1.388969 6 C s 108 1.038429 7 C px - 119 -0.975889 8 C s 148 0.965175 10 O s - 97 -0.951525 6 C dxy 111 0.842723 7 C dxx - 112 -0.809284 7 C dxy 149 0.809351 10 O s + 119 2.246053 8 C s 13 1.996986 1 Fe py + 89 -1.796409 6 C s 97 -1.230652 6 C dxy + 124 0.992505 8 C py 163 0.916698 11 O s + 22 0.834276 1 Fe dxy 129 0.800891 8 C dyy + 127 -0.766902 8 C dxy 164 0.768704 11 O s - Vector 147 Occ=0.000000D+00 E= 1.987715D+00 Symmetry=e' - MO Center= 7.8D-01, -3.9D-01, -2.1D-17, r^2= 4.5D+00 + Vector 147 Occ=0.000000D+00 E= 1.987716D+00 Symmetry=e' + MO Center= -7.0D-01, 5.2D-01, -8.2D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.167273 8 C s 13 1.976119 1 Fe py - 89 -1.928781 6 C s 97 -1.321328 6 C dxy - 124 0.960239 8 C py 22 0.895758 1 Fe dxy - 163 0.884534 11 O s 133 -0.787198 9 O s - 129 0.772999 8 C dyy 127 -0.739292 8 C dxy + 104 2.333916 7 C s 12 1.996986 1 Fe px + 89 -1.556361 6 C s 97 -1.066204 6 C dxy + 108 1.027276 7 C px 148 0.952559 10 O s + 111 0.831897 7 C dxx 112 -0.798027 7 C dxy + 149 0.798775 10 O s 119 -0.777555 8 C s - Vector 148 Occ=0.000000D+00 E= 1.991866D+00 Symmetry=a2" - MO Center= 1.3D-16, 3.1D-16, 2.4D-15, r^2= 5.5D+00 + Vector 148 Occ=0.000000D+00 E= 1.991865D+00 Symmetry=a2" + MO Center= 8.0D-16, 9.7D-16, -5.3D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.756898 1 Fe pz 29 -3.135021 2 C s - 44 3.135021 3 C s 35 1.527107 2 C pz - 50 1.527107 3 C pz 41 -0.840177 2 C dzz - 56 0.840177 3 C dzz 58 -0.820284 4 O s - 73 0.820284 5 O s 59 -0.672043 4 O s + 14 3.756897 1 Fe pz 29 -3.135035 2 C s + 44 3.135035 3 C s 35 1.527098 2 C pz + 50 1.527098 3 C pz 41 -0.840176 2 C dzz + 56 0.840176 3 C dzz 58 -0.820273 4 O s + 73 0.820273 5 O s 59 -0.672026 4 O s - Vector 149 Occ=0.000000D+00 E= 2.018178D+00 Symmetry=a1' - MO Center= 7.2D-14, 9.4D-16, -6.5D-15, r^2= 4.8D+00 + Vector 149 Occ=0.000000D+00 E= 2.018177D+00 Symmetry=a1' + MO Center= 2.8D-15, -4.0D-16, -1.5D-14, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.066132 2 C s 44 2.066132 3 C s - 26 -0.971474 1 Fe dzz 89 -0.882956 6 C s - 104 -0.882956 7 C s 119 -0.882956 8 C s - 97 -0.713626 6 C dxy 41 0.707091 2 C dzz - 56 0.707091 3 C dzz 58 0.590588 4 O s + 29 2.066077 2 C s 44 2.066077 3 C s + 26 -0.971429 1 Fe dzz 89 -0.882982 6 C s + 104 -0.882982 7 C s 119 -0.882982 8 C s + 97 -0.713632 6 C dxy 41 0.707088 2 C dzz + 56 0.707088 3 C dzz 58 0.590596 4 O s - Vector 150 Occ=0.000000D+00 E= 2.238780D+00 Symmetry=e" - MO Center= -3.6D-01, -6.0D-01, -7.0D-15, r^2= 8.2D+00 + Vector 150 Occ=0.000000D+00 E= 2.238781D+00 Symmetry=e" + MO Center= -6.6D-01, 2.3D-01, 4.9D-16, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 1.105465 11 O dyz 158 -0.961099 10 O dxz - 70 0.838016 4 O dyz 85 0.838016 5 O dyz - 130 0.801898 8 C dyz 113 -0.698919 7 C dxz - 68 -0.658049 4 O dxz 83 -0.658049 5 O dxz - 40 0.609641 2 C dyz 55 0.609641 3 C dyz + 158 1.202735 10 O dxz 68 1.038949 4 O dxz + 83 1.038949 5 O dxz 113 0.869315 7 C dxz + 38 0.755815 2 C dxz 53 0.755815 3 C dxz + 175 -0.558945 11 O dyz 143 0.476273 9 O dxz + 145 0.462189 9 O dyz 130 -0.410084 8 C dyz - Vector 151 Occ=0.000000D+00 E= 2.238780D+00 Symmetry=e" - MO Center= 3.6D-01, 6.0D-01, 9.8D-15, r^2= 8.2D+00 + Vector 151 Occ=0.000000D+00 E= 2.238781D+00 Symmetry=e" + MO Center= 6.6D-01, -2.3D-01, -5.0D-16, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 0.875704 9 O dxz 145 0.873717 9 O dyz - 68 0.838016 4 O dxz 83 0.838016 5 O dxz - 158 0.724354 10 O dxz 70 0.658049 4 O dyz - 85 0.658049 5 O dyz 98 0.630927 6 C dxz - 100 0.633895 6 C dyz 38 0.609641 2 C dxz + 175 1.065825 11 O dyz 70 1.038949 4 O dyz + 85 1.038949 5 O dyz 130 0.767436 8 C dyz + 40 0.755815 2 C dyz 55 0.755815 3 C dyz + 145 0.750094 9 O dyz 143 0.741232 9 O dxz + 98 0.545729 6 C dxz 100 0.532493 6 C dyz Vector 152 Occ=0.000000D+00 E= 2.257316D+00 Symmetry=a2' - MO Center= 8.2D-13, 7.5D-13, 1.0D-28, r^2= 8.7D+00 + MO Center= 6.9D-16, 1.2D-15, -1.9D-18, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 1.069239 10 O dxy 172 -1.069239 11 O dxy @@ -2244,244 +2250,244 @@ task dft energy 154 0.351992 10 O py 168 -0.351992 11 O px Vector 153 Occ=0.000000D+00 E= 2.266677D+00 Symmetry=e' - MO Center= 2.4D-01, 1.5D-02, -1.8D-14, r^2= 8.4D+00 + MO Center= 1.6D-01, -1.8D-01, 9.5D-15, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 1.243731 4 O dxz 83 -1.243731 5 O dxz - 38 0.957328 2 C dxz 53 -0.957328 3 C dxz - 70 -0.562006 4 O dyz 85 0.562006 5 O dyz - 172 0.487973 11 O dxy 40 -0.432589 2 C dyz - 55 0.432589 3 C dyz 63 -0.351491 4 O px + 68 1.363832 4 O dxz 83 -1.363832 5 O dxz + 38 1.049772 2 C dxz 53 -1.049772 3 C dxz + 172 0.620937 11 O dxy 127 0.424679 8 C dxy + 63 -0.385434 4 O px 78 -0.385434 5 O px + 123 -0.299107 8 C px 30 0.288408 2 C px Vector 154 Occ=0.000000D+00 E= 2.266677D+00 Symmetry=e' - MO Center= -2.4D-01, -1.5D-02, -7.0D-15, r^2= 8.4D+00 + MO Center= -1.6D-01, 1.8D-01, -3.6D-16, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 1.243731 4 O dyz 85 -1.243731 5 O dyz - 40 0.957328 2 C dyz 55 -0.957328 3 C dyz - 157 0.632405 10 O dxy 68 0.562006 4 O dxz - 83 -0.562006 5 O dxz 38 0.432589 2 C dxz - 53 -0.432589 3 C dxz 112 0.430197 7 C dxy + 70 1.363832 4 O dyz 85 -1.363832 5 O dyz + 40 1.049772 2 C dyz 55 -1.049772 3 C dyz + 157 0.607626 10 O dxy 112 0.416042 7 C dxy + 64 -0.385434 4 O py 79 -0.385434 5 O py + 109 -0.295639 7 C py 31 0.288408 2 C py Vector 155 Occ=0.000000D+00 E= 2.312095D+00 Symmetry=a2" - MO Center= -1.4D-13, -1.4D-14, -1.4D-14, r^2= 8.4D+00 + MO Center= 7.4D-16, 5.7D-16, 3.8D-16, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.598521 1 Fe pz 29 -1.375764 2 C s - 44 1.375764 3 C s 158 -1.140031 10 O dxz - 175 -1.140031 11 O dyz 113 -0.972734 7 C dxz - 130 -0.972734 8 C dyz 143 0.834561 9 O dxz - 145 0.834561 9 O dyz 98 0.712091 6 C dxz + 14 1.598525 1 Fe pz 29 -1.375767 2 C s + 44 1.375767 3 C s 158 -1.140032 10 O dxz + 175 -1.140032 11 O dyz 113 -0.972735 7 C dxz + 130 -0.972735 8 C dyz 143 0.834561 9 O dxz + 145 0.834561 9 O dyz 98 0.712092 6 C dxz - Vector 156 Occ=0.000000D+00 E= 2.323266D+00 Symmetry=e" - MO Center= -5.3D-01, -3.7D-01, -7.5D-15, r^2= 7.9D+00 + Vector 156 Occ=0.000000D+00 E= 2.323265D+00 Symmetry=e" + MO Center= -5.1D-01, -4.0D-01, 7.9D-14, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 158 1.070525 10 O dxz 175 -0.967793 11 O dyz - 113 0.847188 7 C dxz 68 -0.829113 4 O dxz - 83 -0.829113 5 O dxz 130 -0.765837 8 C dyz - 70 0.695784 4 O dyz 85 0.695784 5 O dyz - 38 -0.624457 2 C dxz 53 -0.624457 3 C dxz + 158 1.056851 10 O dxz 175 -0.985494 11 O dyz + 113 0.836359 7 C dxz 68 -0.810261 4 O dxz + 83 -0.810261 5 O dxz 130 -0.779853 8 C dyz + 70 0.717651 4 O dyz 85 0.717651 5 O dyz + 38 -0.610258 2 C dxz 53 -0.610258 3 C dxz - Vector 157 Occ=0.000000D+00 E= 2.323266D+00 Symmetry=e" - MO Center= 5.3D-01, 3.7D-01, 1.7D-14, r^2= 7.9D+00 + Vector 157 Occ=0.000000D+00 E= 2.323265D+00 Symmetry=e" + MO Center= 5.1D-01, 4.0D-01, -1.0D-14, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 -0.861346 9 O dxz 145 -0.860959 9 O dyz - 70 0.829113 4 O dyz 85 0.829113 5 O dyz - 68 0.695784 4 O dxz 83 0.695784 5 O dxz - 98 -0.681676 6 C dxz 100 -0.681498 6 C dyz - 175 -0.676587 11 O dyz 40 0.624457 2 C dyz + 143 -0.862988 9 O dxz 145 -0.862720 9 O dyz + 70 0.810261 4 O dyz 85 0.810261 5 O dyz + 68 0.717651 4 O dxz 83 0.717651 5 O dxz + 98 -0.682996 6 C dxz 100 -0.682872 6 C dyz + 175 -0.650533 11 O dyz 40 0.610258 2 C dyz Vector 158 Occ=0.000000D+00 E= 2.359123D+00 Symmetry=e' - MO Center= 7.5D-01, 2.2D-01, 8.3D-16, r^2= 7.7D+00 + MO Center= -1.1D-01, 7.7D-01, -1.3D-15, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.329168 7 C s 119 -1.730554 8 C s - 12 1.314867 1 Fe px 21 -1.299927 1 Fe dxx - 24 1.299927 1 Fe dyy 13 -0.779881 1 Fe py - 93 0.738638 6 C px 172 -0.738108 11 O dxy - 123 0.733314 8 C px 144 -0.731860 9 O dyy + 119 2.414295 8 C s 13 1.448708 1 Fe py + 104 -1.339631 7 C s 21 1.202004 1 Fe dxx + 24 -1.202004 1 Fe dyy 22 1.192020 1 Fe dxy + 89 -1.074664 6 C s 157 -0.947419 10 O dxy + 112 -0.871784 7 C dxy 109 0.839692 7 C py Vector 159 Occ=0.000000D+00 E= 2.359123D+00 Symmetry=e' - MO Center= -7.5D-01, -2.2D-01, -1.8D-14, r^2= 7.7D+00 + MO Center= 1.1D-01, -7.7D-01, -1.1D-15, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.599854 1 Fe dxy 89 -2.343881 6 C s - 119 1.690355 8 C s 13 1.314867 1 Fe py - 157 -1.302215 10 O dxy 112 -1.077664 7 C dxy - 172 -1.080622 11 O dxy 109 0.866771 7 C py - 127 -0.838782 8 C dxy 12 0.779881 1 Fe px + 22 2.404009 1 Fe dxy 89 -2.167330 6 C s + 104 2.014351 7 C s 12 1.448708 1 Fe px + 172 -1.300581 11 O dxy 127 -1.100472 8 C dxy + 123 0.923244 8 C px 157 -0.902752 10 O dxy + 112 -0.671625 7 C dxy 21 -0.596010 1 Fe dxx - Vector 160 Occ=0.000000D+00 E= 2.426520D+00 Symmetry=a1' - MO Center= 1.4D-12, -2.1D-13, -8.2D-14, r^2= 9.4D+00 + Vector 160 Occ=0.000000D+00 E= 2.426523D+00 Symmetry=a1' + MO Center= -2.2D-14, 1.0D-13, 1.6D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 8.266065 1 Fe s 5 -4.141509 1 Fe s - 26 2.260867 1 Fe dzz 3 -2.064806 1 Fe s - 29 -1.935933 2 C s 44 -1.935933 3 C s - 89 -1.837154 6 C s 104 -1.837154 7 C s - 119 -1.837154 8 C s 21 1.755224 1 Fe dxx + 4 8.266621 1 Fe s 5 -4.141761 1 Fe s + 26 2.261061 1 Fe dzz 3 -2.064937 1 Fe s + 29 -1.936105 2 C s 44 -1.936105 3 C s + 89 -1.837285 6 C s 104 -1.837285 7 C s + 119 -1.837285 8 C s 21 1.755320 1 Fe dxx - Vector 161 Occ=0.000000D+00 E= 2.460758D+00 Symmetry=e' - MO Center= -1.2D+00, 3.4D-01, -2.7D-16, r^2= 8.1D+00 + Vector 161 Occ=0.000000D+00 E= 2.460753D+00 Symmetry=e' + MO Center= -5.8D-01, -1.1D+00, -6.8D-14, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 2.051486 10 O s 104 -1.572887 7 C s - 12 -1.114996 1 Fe px 105 1.067529 7 C px - 134 -1.042696 9 O s 111 -1.009696 7 C dxx - 153 1.010797 10 O px 164 -1.008790 11 O s - 156 0.875498 10 O dxx 89 0.799441 6 C s + 164 1.903518 11 O s 149 -1.614457 10 O s + 119 -1.459399 8 C s 104 1.237780 7 C s + 121 0.995958 8 C py 129 -0.980072 8 C dyy + 13 -0.920762 1 Fe py 169 0.924050 11 O py + 111 0.865261 7 C dxx 105 -0.848981 7 C px - Vector 162 Occ=0.000000D+00 E= 2.460758D+00 Symmetry=e' - MO Center= 1.2D+00, -3.4D-01, 6.4D-17, r^2= 8.1D+00 + Vector 162 Occ=0.000000D+00 E= 2.460753D+00 Symmetry=e' + MO Center= 5.8D-01, 1.1D+00, 6.6D-17, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 -1.786427 11 O s 134 1.766852 9 O s - 119 1.369665 8 C s 89 -1.354656 6 C s - 142 1.277867 9 O dxy 13 1.114996 1 Fe py - 22 0.976252 1 Fe dxy 121 -0.922742 8 C py - 169 -0.897729 11 O py 129 0.824545 8 C dyy + 134 2.031103 9 O s 89 -1.557217 6 C s + 142 1.469005 9 O dxy 149 -1.265886 10 O s + 22 1.122199 1 Fe dxy 104 0.970536 7 C s + 12 0.920762 1 Fe px 97 -0.872064 6 C dxy + 91 -0.779288 6 C py 90 -0.768366 6 C px - Vector 163 Occ=0.000000D+00 E= 2.462463D+00 Symmetry=a1' - MO Center= 2.6D-14, 9.5D-14, 1.0D-13, r^2= 7.9D+00 + Vector 163 Occ=0.000000D+00 E= 2.462464D+00 Symmetry=a1' + MO Center= 2.6D-14, 1.6D-14, 2.6D-14, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 8.733045 1 Fe s 5 -4.264433 1 Fe s - 26 3.497135 1 Fe dzz 29 -2.909453 2 C s - 44 -2.909453 3 C s 3 -2.139939 1 Fe s - 89 -1.943074 6 C s 104 -1.943074 7 C s - 119 -1.943074 8 C s 21 1.571578 1 Fe dxx + 4 8.732706 1 Fe s 5 -4.264255 1 Fe s + 26 3.497002 1 Fe dzz 29 -2.909344 2 C s + 44 -2.909344 3 C s 3 -2.139856 1 Fe s + 89 -1.942995 6 C s 104 -1.942995 7 C s + 119 -1.942995 8 C s 21 1.571505 1 Fe dxx - Vector 164 Occ=0.000000D+00 E= 2.489613D+00 Symmetry=a2" - MO Center= 2.8D-15, 2.5D-15, -3.0D-14, r^2= 9.5D+00 + Vector 164 Occ=0.000000D+00 E= 2.489607D+00 Symmetry=a2" + MO Center= 5.9D-16, 3.0D-16, -1.8D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.461799 1 Fe pz 29 -1.942334 2 C s - 44 1.942334 3 C s 59 1.731257 4 O s - 74 -1.731257 5 O s 65 -1.061347 4 O pz - 80 -1.061347 5 O pz 41 -1.002844 2 C dzz - 56 1.002844 3 C dzz 32 -0.960827 2 C pz + 14 2.461802 1 Fe pz 29 -1.942334 2 C s + 44 1.942334 3 C s 59 1.731254 4 O s + 74 -1.731254 5 O s 65 -1.061345 4 O pz + 80 -1.061345 5 O pz 41 -1.002837 2 C dzz + 56 1.002837 3 C dzz 32 -0.960824 2 C pz - Vector 165 Occ=0.000000D+00 E= 2.568546D+00 Symmetry=a1' - MO Center= 7.5D-15, 1.9D-14, 7.8D-16, r^2= 8.5D+00 + Vector 165 Occ=0.000000D+00 E= 2.568551D+00 Symmetry=a1' + MO Center= 6.1D-15, -5.1D-15, 1.6D-14, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.879558 1 Fe s 29 -1.669204 2 C s - 44 -1.669204 3 C s 89 -1.613060 6 C s - 104 -1.613060 7 C s 119 -1.613060 8 C s - 5 -1.409821 1 Fe s 3 -1.372561 1 Fe s - 59 0.863559 4 O s 74 0.863559 5 O s + 4 5.879312 1 Fe s 29 -1.669197 2 C s + 44 -1.669197 3 C s 89 -1.613016 6 C s + 104 -1.613016 7 C s 119 -1.613016 8 C s + 5 -1.409680 1 Fe s 3 -1.372498 1 Fe s + 59 0.863583 4 O s 74 0.863583 5 O s - Vector 166 Occ=0.000000D+00 E= 2.872629D+00 Symmetry=e' - MO Center= -6.5D-01, 7.3D-01, 2.6D-16, r^2= 4.3D+00 + Vector 166 Occ=0.000000D+00 E= 2.872628D+00 Symmetry=e' + MO Center= 3.6D-01, 9.1D-01, -6.9D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.777282 7 C s 89 -2.111027 6 C s - 103 1.279352 7 C s 111 -1.242517 7 C dxx - 114 -1.164208 7 C dyy 116 -1.130048 7 C dzz - 108 1.102424 7 C px 12 1.013753 1 Fe px - 88 -0.972442 6 C s 96 0.941616 6 C dxx + 89 2.838567 6 C s 104 -1.932777 7 C s + 88 1.307585 6 C s 96 -1.237954 6 C dxx + 99 -1.221890 6 C dyy 101 -1.154989 6 C dzz + 119 -0.905791 8 C s 103 -0.890333 7 C s + 111 0.875413 7 C dxx 12 -0.848635 1 Fe px - Vector 167 Occ=0.000000D+00 E= 2.872629D+00 Symmetry=e' - MO Center= 6.5D-01, -7.3D-01, -1.6D-16, r^2= 4.3D+00 + Vector 167 Occ=0.000000D+00 E= 2.872628D+00 Symmetry=e' + MO Center= -3.6D-01, -9.1D-01, -1.9D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.822267 8 C s 89 -1.988127 6 C s - 118 1.300074 8 C s 129 -1.261413 8 C dyy - 126 -1.184294 8 C dxx 131 -1.148352 8 C dzz - 124 1.121075 8 C py 13 1.013753 1 Fe py - 88 -0.915828 6 C s 99 0.890030 6 C dyy + 119 2.754737 8 C s 104 -2.161806 7 C s + 118 1.268969 8 C s 129 -1.220697 8 C dyy + 126 -1.166501 8 C dxx 131 -1.120879 8 C dzz + 124 1.101064 8 C py 103 -0.995835 7 C s + 111 0.949677 7 C dxx 114 0.923700 7 C dyy Vector 168 Occ=0.000000D+00 E= 2.904763D+00 Symmetry=a2" - MO Center= -4.9D-16, -1.3D-15, 4.1D-13, r^2= 5.3D+00 + MO Center= 2.4D-17, -9.2D-16, 1.9D-13, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.673191 2 C s 44 -3.673191 3 C s - 14 -1.830755 1 Fe pz 35 -1.206826 2 C pz - 50 -1.206826 3 C pz 36 -1.113306 2 C dxx + 29 3.673181 2 C s 44 -3.673181 3 C s + 14 -1.830742 1 Fe pz 35 -1.206822 2 C pz + 50 -1.206822 3 C pz 36 -1.113306 2 C dxx 39 -1.113306 2 C dyy 51 1.113306 3 C dxx - 54 1.113306 3 C dyy 41 -1.072695 2 C dzz + 54 1.113306 3 C dyy 41 -1.072701 2 C dzz - Vector 169 Occ=0.000000D+00 E= 3.089990D+00 Symmetry=a1' - MO Center= -5.8D-15, -1.6D-14, -1.7D-13, r^2= 5.7D+00 + Vector 169 Occ=0.000000D+00 E= 3.089992D+00 Symmetry=a1' + MO Center= 2.1D-14, 2.6D-14, -3.9D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.991128 1 Fe s 89 -4.348602 6 C s - 104 -4.348602 7 C s 119 -4.348602 8 C s - 5 -3.206038 1 Fe s 29 3.161935 2 C s - 44 3.161935 3 C s 21 2.331959 1 Fe dxx - 24 2.331959 1 Fe dyy 108 -1.557679 7 C px + 4 4.991125 1 Fe s 89 -4.348604 6 C s + 104 -4.348604 7 C s 119 -4.348604 8 C s + 5 -3.206035 1 Fe s 29 3.161922 2 C s + 44 3.161922 3 C s 21 2.331959 1 Fe dxx + 24 2.331959 1 Fe dyy 108 -1.557676 7 C px Vector 170 Occ=0.000000D+00 E= 3.297267D+00 Symmetry=a1' - MO Center= 7.3D-15, 7.6D-16, -2.0D-13, r^2= 5.7D+00 + MO Center= 4.4D-14, 3.4D-14, -2.1D-13, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.299977 1 Fe s 5 -6.911561 1 Fe s - 26 6.664141 1 Fe dzz 29 -6.411916 2 C s - 44 -6.411916 3 C s 89 -3.377340 6 C s - 104 -3.377340 7 C s 119 -3.377340 8 C s - 21 3.296679 1 Fe dxx 24 3.296679 1 Fe dyy + 4 9.299974 1 Fe s 5 -6.911553 1 Fe s + 26 6.664136 1 Fe dzz 29 -6.411914 2 C s + 44 -6.411914 3 C s 89 -3.377342 6 C s + 104 -3.377342 7 C s 119 -3.377342 8 C s + 21 3.296676 1 Fe dxx 24 3.296676 1 Fe dyy - Vector 171 Occ=0.000000D+00 E= 4.014235D+00 Symmetry=e' - MO Center= -9.7D-01, 1.2D+00, -6.1D-17, r^2= 8.2D+00 + Vector 171 Occ=0.000000D+00 E= 4.014259D+00 Symmetry=e' + MO Center= 1.4D+00, 5.4D-01, 5.7D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 5.020841 10 O s 134 -3.899490 9 O s - 156 -1.612531 10 O dxx 159 -1.550090 10 O dyy - 161 -1.537962 10 O dzz 108 1.363743 7 C px - 144 1.242847 9 O dyy 141 1.213437 9 O dxx - 146 1.194475 9 O dzz 164 -1.121350 11 O s + 134 5.153010 9 O s 164 -3.536309 11 O s + 141 -1.627526 9 O dxx 144 -1.618336 9 O dyy + 149 -1.616702 10 O s 146 -1.578441 9 O dzz + 174 1.129984 11 O dyy 89 -1.119976 6 C s + 171 1.097525 11 O dxx 93 -1.087578 6 C px - Vector 172 Occ=0.000000D+00 E= 4.014235D+00 Symmetry=e' - MO Center= 9.7D-01, -1.2D+00, -1.2D-17, r^2= 8.2D+00 + Vector 172 Occ=0.000000D+00 E= 4.014259D+00 Symmetry=e' + MO Center= -1.4D+00, -5.4D-01, -1.5D-16, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 5.150155 11 O s 134 -3.546196 9 O s - 174 -1.655149 11 O dyy 149 -1.603960 10 O s - 171 -1.588927 11 O dxx 176 -1.577573 11 O dzz - 124 1.406660 8 C py 141 1.133042 9 O dxx - 119 -1.119352 8 C s 144 1.100702 9 O dyy + 149 5.016781 10 O s 164 -3.908495 11 O s + 156 -1.617896 10 O dxx 159 -1.542156 10 O dyy + 161 -1.536712 10 O dzz 108 1.410532 7 C px + 174 1.265197 11 O dyy 171 1.196750 11 O dxx + 176 1.197228 11 O dzz 124 -1.132790 8 C py - Vector 173 Occ=0.000000D+00 E= 4.043758D+00 Symmetry=a2" - MO Center= -9.5D-17, 6.6D-17, 2.2D-15, r^2= 1.0D+01 + Vector 173 Occ=0.000000D+00 E= 4.043713D+00 Symmetry=a2" + MO Center= -6.1D-17, -1.0D-16, 6.4D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 4.720394 4 O s 74 -4.720394 5 O s - 71 -1.476379 4 O dzz 86 1.476379 5 O dzz - 29 -1.460236 2 C s 44 1.460236 3 C s - 66 -1.434424 4 O dxx 69 -1.434424 4 O dyy - 81 1.434424 5 O dxx 84 1.434424 5 O dyy + 59 4.720308 4 O s 74 -4.720308 5 O s + 71 -1.476383 4 O dzz 86 1.476383 5 O dzz + 29 -1.460160 2 C s 44 1.460160 3 C s + 66 -1.434413 4 O dxx 69 -1.434413 4 O dyy + 81 1.434413 5 O dxx 84 1.434413 5 O dyy - Vector 174 Occ=0.000000D+00 E= 4.120850D+00 Symmetry=a1' - MO Center= 6.7D-13, 4.1D-14, -6.6D-16, r^2= 9.2D+00 + Vector 174 Occ=0.000000D+00 E= 4.120812D+00 Symmetry=a1' + MO Center= -2.8D-13, -8.6D-13, -5.0D-15, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.731720 1 Fe s 3 -4.431281 1 Fe s - 5 -3.716264 1 Fe s 134 -3.521939 9 O s - 149 -3.521939 10 O s 164 -3.521939 11 O s - 108 -2.133788 7 C px 124 -2.133788 8 C py - 20 1.560666 1 Fe dzz 93 1.562042 6 C px + 4 9.730749 1 Fe s 3 -4.430601 1 Fe s + 5 -3.716135 1 Fe s 134 -3.522274 9 O s + 149 -3.522274 10 O s 164 -3.522274 11 O s + 108 -2.133696 7 C px 124 -2.133696 8 C py + 20 1.560349 1 Fe dzz 93 1.561974 6 C px - Vector 175 Occ=0.000000D+00 E= 4.243584D+00 Symmetry=a1' - MO Center= 4.0D-14, 2.7D-15, 4.4D-14, r^2= 1.0D+01 + Vector 175 Occ=0.000000D+00 E= 4.243632D+00 Symmetry=a1' + MO Center= -3.8D-14, -3.1D-14, -1.3D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 5.135679 4 O s 74 5.135679 5 O s - 4 -3.769685 1 Fe s 29 -3.556239 2 C s - 44 -3.556239 3 C s 3 2.389845 1 Fe s - 26 2.401583 1 Fe dzz 89 1.789720 6 C s - 104 1.789720 7 C s 119 1.789720 8 C s + 59 5.135938 4 O s 74 5.135938 5 O s + 4 -3.772167 1 Fe s 29 -3.556107 2 C s + 44 -3.556107 3 C s 3 2.391240 1 Fe s + 26 2.401454 1 Fe dzz 89 1.790063 6 C s + 104 1.790063 7 C s 119 1.790063 8 C s - Vector 176 Occ=0.000000D+00 E= 5.039755D+00 Symmetry=a1' - MO Center= -1.1D-14, -3.2D-15, -9.8D-15, r^2= 5.7D+00 + Vector 176 Occ=0.000000D+00 E= 5.039760D+00 Symmetry=a1' + MO Center= -5.0D-15, -2.5D-14, 1.0D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.587030 1 Fe s 4 -5.626429 1 Fe s - 20 -4.449037 1 Fe dzz 15 -4.411085 1 Fe dxx - 18 -4.411085 1 Fe dyy 5 -3.672061 1 Fe s - 59 -3.047402 4 O s 74 -3.047402 5 O s - 29 2.989085 2 C s 44 2.989085 3 C s + 3 7.586987 1 Fe s 4 -5.626417 1 Fe s + 20 -4.449011 1 Fe dzz 15 -4.411056 1 Fe dxx + 18 -4.411056 1 Fe dyy 5 -3.672042 1 Fe s + 59 -3.047687 4 O s 74 -3.047687 5 O s + 29 2.989342 2 C s 44 2.989342 3 C s center of mass @@ -2501,19 +2507,19 @@ task dft energy - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -48.000000 -48.000000 96.000000 - 1 1 0 0 -0.000000 0.000000 0.000000 -0.000000 + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -53.003450 -270.344803 -270.344803 487.686157 - 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 + 2 2 0 0 -53.003442 -270.344800 -270.344800 487.686157 + 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 -53.003450 -270.344803 -270.344803 487.686157 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -51.969232 -346.034802 -346.034802 640.100373 + 2 0 2 0 -53.003442 -270.344800 -270.344800 487.686157 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -51.969186 -346.034779 -346.034779 640.100373 - Task times cpu: 5.8s wall: 5.8s + Task times cpu: 7.9s wall: 7.9s NWChem Input Module @@ -2554,6 +2560,8 @@ task dft energy Caching 1-el integrals Rotation of axis + itol2e modified to match energy + convergence criterion. General Information ------------------- @@ -2572,7 +2580,7 @@ task dft energy A Charge density fitting basis will be used. CD basis - number of functions: 395 number of shells: 150 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -2613,11 +2621,11 @@ task dft energy Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : @@ -2648,54 +2656,56 @@ case t19 --- Default DFT (energy) 51 e' 52 e' 53 a1' 54 a2" 55 a2' 56 e' 57 e' 58 e" - Time after variat. SCF: 6.0 + Time after variat. SCF: 8.2 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 12235520. - This is reduced with Schwarz screening to: 5806895. - Incore requires a per proc buffer size of: 2251106. + This is reduced with Schwarz screening to: 6233100. + Incore requires a per proc buffer size of: 6233101. Minimum dble words available (all nodes) is: 70822092 - This is reduced (for later use) to: 69998773 - proc 0 Suggested buffer size is: 2251106 - Max Suggested buffer size is: 2251106 + This is reduced (for later use) to: 69709663 + proc 0 Suggested buffer size is: 6233101 + Max Suggested buffer size is: 6233101 no. integral batches is: 1000 - 2.251 MW buffer allocated for incore 3-center + 6.233 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 6.1 + Time prior to 1st pass: 8.7 Grid_pts file = ./dft_feco5.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 337750284 + Max. records in memory = 67 Max. recs in file = ********* Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 18.34 18344843 - Stack Space remaining (MW): 49.94 49942436 + Heap Space remaining (MW): 17.80 17804131 + Stack Space remaining (MW): 45.96 45960436 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1830.6089670007 -2.63D+03 3.11D-03 5.33D-01 6.6 - d= 0,ls=0.0,diis 2 -1830.6154207371 -6.45D-03 4.64D-03 3.01D-02 7.2 - d= 0,ls=0.0,diis 3 -1830.5189217652 9.65D-02 5.64D-03 1.24D+00 7.6 - d= 0,ls=0.0,diis 4 -1830.6078809119 -8.90D-02 1.53D-03 1.27D-01 8.0 - d= 0,ls=0.0,diis 5 -1830.6177670443 -9.89D-03 1.40D-04 1.15D-03 8.4 - d= 0,ls=0.0,diis 6 -1830.6178850638 -1.18D-04 4.92D-05 1.01D-04 8.8 - d= 0,ls=0.0,diis 7 -1830.6178911740 -6.11D-06 1.99D-05 2.22D-05 9.2 - d= 0,ls=0.0,diis 8 -1830.6178933836 -2.21D-06 5.98D-06 2.08D-06 9.6 - d= 0,ls=0.0,diis 9 -1830.6178935394 -1.56D-07 2.66D-06 2.77D-07 10.0 + d= 0,ls=0.0,diis 1 -1830.6089665439 -2.63D+03 3.11D-03 5.33D-01 9.6 + d= 0,ls=0.0,diis 2 -1830.6154195262 -6.45D-03 4.64D-03 3.01D-02 10.4 + d= 0,ls=0.0,diis 3 -1830.5188661503 9.66D-02 5.64D-03 1.24D+00 11.2 + d= 0,ls=0.0,diis 4 -1830.6078814360 -8.90D-02 1.53D-03 1.27D-01 11.9 + d= 0,ls=0.0,diis 5 -1830.6177665784 -9.89D-03 1.40D-04 1.15D-03 12.6 + d= 0,ls=0.0,diis 6 -1830.6178846272 -1.18D-04 4.92D-05 1.01D-04 13.2 + d= 0,ls=0.0,diis 7 -1830.6178907464 -6.12D-06 1.99D-05 2.22D-05 13.8 + d= 0,ls=0.0,diis 8 -1830.6178929560 -2.21D-06 5.98D-06 2.08D-06 14.4 + d= 0,ls=0.0,diis 9 -1830.6178931117 -1.56D-07 2.66D-06 2.77D-07 15.0 + d= 0,ls=0.0,diis 10 -1830.6178931402 -2.85D-08 9.07D-08 3.02D-10 15.7 + d= 0,ls=0.0,diis 11 -1830.6178931403 -1.32D-11 4.79D-08 2.08D-10 16.3 - Total DFT energy = -1830.617893539421 - One electron energy = -4106.478794729249 - Coulomb energy = 1602.618402544453 - Exchange-Corr. energy = -125.253119448816 + Total DFT energy = -1830.617893140251 + One electron energy = -4106.483262454760 + Coulomb energy = 1602.623000716113 + Exchange-Corr. energy = -125.253249495794 Nuclear repulsion energy = 798.495618094190 - Numeric. integr. density = 95.999997756917 + Numeric. integr. density = 95.999997348307 - Total iterative time = 3.9s + Total iterative time = 7.6s @@ -2716,71 +2726,71 @@ case t19 --- Default DFT (energy) ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.548936D+02 Symmetry=a1' - MO Center= -5.4D-20, -8.1D-20, 1.9D-20, r^2= 1.3D-03 + MO Center= -1.1D-19, -1.2D-19, -1.4D-20, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995944 1 Fe s 4 -0.026955 1 Fe s Vector 2 Occ=2.000000D+00 E=-2.963651D+01 Symmetry=a1' - MO Center= 5.3D-18, -4.1D-18, -9.3D-17, r^2= 2.4D-02 + MO Center= -4.0D-20, -4.3D-20, 8.1D-21, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046133 1 Fe s 1 -0.332380 1 Fe s 4 -0.026833 1 Fe s Vector 3 Occ=2.000000D+00 E=-2.559910D+01 Symmetry=a2" - MO Center= -2.7D-20, -4.9D-20, 1.1D-16, r^2= 1.9D-02 + MO Center= -3.3D-20, -4.4D-20, 3.4D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.994342 1 Fe pz Vector 4 Occ=2.000000D+00 E=-2.558479D+01 Symmetry=e' - MO Center= -3.8D-06, -6.4D-06, -6.8D-22, r^2= 1.9D-02 + MO Center= 1.3D-06, 7.3D-06, -2.0D-22, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.787251 1 Fe py 6 -0.607569 1 Fe px + 6 0.880950 1 Fe px 7 0.461337 1 Fe py Vector 5 Occ=2.000000D+00 E=-2.558479D+01 Symmetry=e' - MO Center= 3.8D-06, 6.4D-06, -2.0D-22, r^2= 1.9D-02 + MO Center= -1.3D-06, -7.3D-06, 1.7D-19, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.787251 1 Fe px 7 0.607569 1 Fe py + 7 0.880950 1 Fe py 6 -0.461337 1 Fe px Vector 6 Occ=2.000000D+00 E=-1.888999D+01 Symmetry=a1' - MO Center= 2.8D-21, -1.6D-21, 1.1D-18, r^2= 8.8D+00 + MO Center= 3.2D-21, -3.7D-21, -5.3D-16, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.707634 4 O s 72 0.707634 5 O s Vector 7 Occ=2.000000D+00 E=-1.888996D+01 Symmetry=a2" - MO Center= 2.3D-22, -2.6D-22, 5.3D-16, r^2= 8.8D+00 + MO Center= -1.4D-21, -1.6D-21, 1.8D-16, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.707421 4 O s 72 -0.707421 5 O s Vector 8 Occ=2.000000D+00 E=-1.887927D+01 Symmetry=a1' - MO Center= -8.6D-17, -1.3D-16, 1.1D-20, r^2= 8.9D+00 + MO Center= -7.6D-16, -5.8D-16, 3.4D-21, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.577687 9 O s 147 0.577687 10 O s 162 0.577687 11 O s Vector 9 Occ=2.000000D+00 E=-1.887925D+01 Symmetry=e' - MO Center= 1.2D+00, 8.6D-01, -2.3D-18, r^2= 6.7D+00 + MO Center= 8.0D-01, 1.3D+00, -1.1D-22, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.813846 9 O s 162 -0.467290 11 O s - 147 -0.346556 10 O s + 132 0.812002 9 O s 147 -0.482767 10 O s + 162 -0.329234 11 O s Vector 10 Occ=2.000000D+00 E=-1.887925D+01 Symmetry=e' - MO Center= -1.2D+00, -8.6D-01, -1.3D-18, r^2= 6.7D+00 + MO Center= -8.0D-01, -1.3D+00, 1.4D-22, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 0.739664 10 O s 162 -0.669959 11 O s - 132 -0.069705 9 O s + 162 0.747535 11 O s 147 -0.658893 10 O s + 132 -0.088642 9 O s Vector 11 Occ=2.000000D+00 E=-1.006509D+01 Symmetry=a1' - MO Center= -3.2D-20, -6.1D-20, -6.8D-16, r^2= 3.3D+00 + MO Center= -1.1D-16, -5.6D-18, -2.7D-10, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.708580 2 C s 42 0.708580 3 C s @@ -2788,258 +2798,258 @@ case t19 --- Default DFT (energy) 26 0.030119 1 Fe dzz Vector 12 Occ=2.000000D+00 E=-1.006504D+01 Symmetry=a2" - MO Center= -8.4D-21, -1.4D-20, 5.0D-16, r^2= 3.3D+00 + MO Center= -8.0D-21, -9.0D-21, 2.7D-10, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.708182 2 C s 42 -0.708182 3 C s Vector 13 Occ=2.000000D+00 E=-1.005342D+01 Symmetry=a1' - MO Center= 2.9D-16, 7.4D-17, -1.9D-21, r^2= 3.4D+00 + MO Center= 1.3D-16, 7.8D-18, -2.4D-20, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.578431 6 C s 102 0.578431 7 C s - 117 0.578431 8 C s 4 0.032840 1 Fe s + 117 0.578431 8 C s 4 0.032844 1 Fe s Vector 14 Occ=2.000000D+00 E=-1.005338D+01 Symmetry=e' - MO Center= 6.3D-01, -6.6D-01, -2.0D-21, r^2= 2.5D+00 + MO Center= -8.8D-01, -2.3D-01, 8.9D-19, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 0.792123 8 C s 87 -0.571661 6 C s - 102 -0.220462 7 C s + 102 0.790066 7 C s 117 -0.577449 8 C s + 87 -0.212617 6 C s Vector 15 Occ=2.000000D+00 E=-1.005338D+01 Symmetry=e' - MO Center= -6.3D-01, 6.6D-01, -5.5D-18, r^2= 2.5D+00 + MO Center= 8.8D-01, 2.3D-01, -1.4D-21, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.787381 7 C s 87 -0.584616 6 C s - 117 -0.202765 8 C s + 87 0.789535 6 C s 117 -0.578899 8 C s + 102 -0.210636 7 C s Vector 16 Occ=2.000000D+00 E=-3.332468D+00 Symmetry=a1' - MO Center= 1.1D-18, -1.9D-17, -3.1D-18, r^2= 2.2D-01 + MO Center= 3.6D-18, -6.7D-18, -1.4D-17, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.134546 1 Fe s 2 0.464436 1 Fe s - 1 -0.126339 1 Fe s 4 -0.064419 1 Fe s + 1 -0.126339 1 Fe s 4 -0.064420 1 Fe s 5 0.043585 1 Fe s Vector 17 Occ=2.000000D+00 E=-2.167355D+00 Symmetry=a2" - MO Center= 5.0D-17, -4.0D-18, 3.2D-17, r^2= 2.5D-01 + MO Center= -3.4D-17, 1.3D-17, -1.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.074936 1 Fe pz 8 -0.405115 1 Fe pz - 14 0.059289 1 Fe pz 29 -0.038185 2 C s + 14 0.059288 1 Fe pz 29 -0.038185 2 C s 44 0.038185 3 C s Vector 18 Occ=2.000000D+00 E=-2.139236D+00 Symmetry=e' - MO Center= -1.0D-03, -2.1D-03, -5.0D-17, r^2= 2.5D-01 + MO Center= 1.9D-03, 1.2D-03, -1.9D-20, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.871674 1 Fe py 9 -0.629460 1 Fe px - 7 -0.328434 1 Fe py 6 0.237171 1 Fe px - 119 0.036419 8 C s 104 -0.030211 7 C s - 13 0.028498 1 Fe py + 10 0.838589 1 Fe py 9 0.672907 1 Fe px + 7 -0.315968 1 Fe py 6 -0.253542 1 Fe px + 22 0.040349 1 Fe dxy 89 -0.038734 6 C s + 13 0.027416 1 Fe py Vector 19 Occ=2.000000D+00 E=-2.139236D+00 Symmetry=e' - MO Center= 1.0D-03, 2.1D-03, -5.4D-21, r^2= 2.5D-01 + MO Center= -1.9D-03, -1.2D-03, -1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.871674 1 Fe px 10 0.629460 1 Fe py - 6 -0.328434 1 Fe px 7 -0.237171 1 Fe py - 22 0.040073 1 Fe dxy 89 -0.038469 6 C s - 12 0.028498 1 Fe px + 9 0.838589 1 Fe px 10 -0.672907 1 Fe py + 6 -0.315968 1 Fe px 7 0.253542 1 Fe py + 104 0.035668 7 C s 119 -0.031422 8 C s + 12 0.027416 1 Fe px Vector 20 Occ=2.000000D+00 E=-1.075215D+00 Symmetry=a1' - MO Center= 4.9D-15, 2.8D-14, -9.9D-12, r^2= 7.3D+00 + MO Center= 2.8D-15, 6.7D-15, 2.1D-11, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 0.321705 4 O s 73 0.321705 5 O s - 59 -0.206627 4 O s 74 -0.206627 5 O s - 28 -0.165043 2 C s 43 -0.165043 3 C s - 32 -0.163950 2 C pz 47 0.163950 3 C pz + 58 0.321707 4 O s 73 0.321707 5 O s + 59 -0.206619 4 O s 74 -0.206619 5 O s + 28 -0.165042 2 C s 43 -0.165042 3 C s + 32 -0.163951 2 C pz 47 0.163951 3 C pz 57 -0.150376 4 O s 72 -0.150376 5 O s Vector 21 Occ=2.000000D+00 E=-1.075049D+00 Symmetry=a2" - MO Center= -9.6D-19, -8.3D-19, 9.9D-12, r^2= 7.3D+00 + MO Center= 9.4D-16, 5.2D-16, -2.1D-11, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 0.325048 4 O s 73 -0.325048 5 O s - 59 -0.195608 4 O s 74 0.195608 5 O s + 58 0.325047 4 O s 73 -0.325047 5 O s + 59 -0.195614 4 O s 74 0.195614 5 O s 28 -0.166811 2 C s 43 0.166811 3 C s - 32 -0.164427 2 C pz 47 -0.164427 3 C pz + 32 -0.164426 2 C pz 47 -0.164426 3 C pz 57 -0.150530 4 O s 72 0.150530 5 O s Vector 22 Occ=2.000000D+00 E=-1.063844D+00 Symmetry=a1' - MO Center= -2.0D-11, 1.5D-11, -2.9D-17, r^2= 7.4D+00 + MO Center= -2.2D-11, -5.0D-11, -2.6D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.264911 9 O s 148 0.264911 10 O s - 163 0.264911 11 O s 134 -0.156814 9 O s - 149 -0.156814 10 O s 164 -0.156814 11 O s + 163 0.264911 11 O s 134 -0.156815 9 O s + 149 -0.156815 10 O s 164 -0.156815 11 O s 88 -0.133179 6 C s 103 -0.133179 7 C s 118 -0.133179 8 C s 105 0.128458 7 C px Vector 23 Occ=2.000000D+00 E=-1.063800D+00 Symmetry=e' - MO Center= 5.9D-01, 1.2D+00, -9.6D-20, r^2= 5.7D+00 + MO Center= -4.8D-01, -1.2D+00, 9.5D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 0.368889 9 O s 134 -0.235517 9 O s - 148 -0.235772 10 O s 88 -0.189049 6 C s - 132 -0.172210 9 O s 149 0.150529 10 O s - 90 -0.132756 6 C px 91 -0.132851 6 C py - 163 -0.133117 11 O s 103 0.120829 7 C s + 163 0.355192 11 O s 148 -0.277962 10 O s + 164 -0.226771 11 O s 118 -0.182029 8 C s + 149 0.177463 10 O s 121 0.174711 8 C py + 162 -0.165815 11 O s 166 -0.153555 11 O py + 103 0.142450 7 C s 105 -0.136770 7 C px Vector 24 Occ=2.000000D+00 E=-1.063800D+00 Symmetry=e' - MO Center= -5.9D-01, -1.2D+00, -7.5D-21, r^2= 5.7D+00 + MO Center= 4.8D-01, 1.2D+00, -1.2D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.349101 11 O s 148 -0.289834 10 O s - 164 -0.222884 11 O s 149 0.185044 10 O s - 118 -0.178908 8 C s 121 0.171721 8 C py - 162 -0.162972 11 O s 166 -0.150925 11 O py - 103 0.148535 7 C s 105 -0.142604 7 C px + 133 0.365551 9 O s 148 -0.249659 10 O s + 134 -0.233385 9 O s 88 -0.187338 6 C s + 132 -0.170651 9 O s 149 0.159394 10 O s + 90 -0.131539 6 C px 91 -0.131664 6 C py + 103 0.127946 7 C s 105 -0.122695 7 C px - Vector 25 Occ=2.000000D+00 E=-5.751841D-01 Symmetry=a1' - MO Center= 9.3D-16, -6.2D-15, 1.2D-15, r^2= 4.7D+00 + Vector 25 Occ=2.000000D+00 E=-5.751846D-01 Symmetry=a1' + MO Center= -7.0D-15, -3.4D-15, 1.6D-14, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.264781 1 Fe s 28 0.221602 2 C s - 43 0.221602 3 C s 29 0.208652 2 C s - 44 0.208652 3 C s 59 -0.153449 4 O s - 74 -0.153449 5 O s 88 0.142848 6 C s + 3 0.264780 1 Fe s 28 0.221602 2 C s + 43 0.221602 3 C s 29 0.208644 2 C s + 44 0.208644 3 C s 59 -0.153443 4 O s + 74 -0.153443 5 O s 88 0.142848 6 C s 103 0.142848 7 C s 118 0.142848 8 C s - Vector 26 Occ=2.000000D+00 E=-5.333271D-01 Symmetry=a2" - MO Center= 7.5D-20, 1.8D-18, -1.1D-15, r^2= 8.1D+00 + Vector 26 Occ=2.000000D+00 E=-5.333283D-01 Symmetry=a2" + MO Center= 7.7D-18, 4.9D-18, -1.7D-14, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.315751 4 O pz 77 0.315751 5 O pz - 28 -0.271005 2 C s 43 0.271005 3 C s - 59 0.255245 4 O s 74 -0.255245 5 O s - 58 -0.202478 4 O s 73 0.202478 5 O s - 29 -0.174728 2 C s 44 0.174728 3 C s + 62 0.315753 4 O pz 77 0.315753 5 O pz + 28 -0.271004 2 C s 43 0.271004 3 C s + 59 0.255254 4 O s 74 -0.255254 5 O s + 58 -0.202476 4 O s 73 0.202476 5 O s + 29 -0.174733 2 C s 44 0.174733 3 C s - Vector 27 Occ=2.000000D+00 E=-5.239625D-01 Symmetry=e' - MO Center= 6.1D-01, 1.1D+00, 1.0D-18, r^2= 6.4D+00 + Vector 27 Occ=2.000000D+00 E=-5.239632D-01 Symmetry=e' + MO Center= 7.6D-01, 1.0D+00, -5.9D-18, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.315077 6 C s 134 -0.268802 9 O s - 135 -0.253690 9 O px 136 -0.254036 9 O py - 133 0.230151 9 O s 150 -0.216459 10 O px - 103 -0.196984 7 C s 16 -0.194789 1 Fe dxy - 89 0.170289 6 C s 149 0.168053 10 O s + 88 0.317511 6 C s 134 -0.270876 9 O s + 135 -0.255737 9 O px 136 -0.255912 9 O py + 133 0.231930 9 O s 16 -0.196293 1 Fe dxy + 150 -0.196413 10 O px 103 -0.178786 7 C s + 89 0.171602 6 C s 149 0.152527 10 O s - Vector 28 Occ=2.000000D+00 E=-5.239625D-01 Symmetry=e' - MO Center= -6.1D-01, -1.1D+00, 1.3D-14, r^2= 6.4D+00 + Vector 28 Occ=2.000000D+00 E=-5.239632D-01 Symmetry=e' + MO Center= -7.6D-01, -1.0D+00, 1.5D-15, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 0.325552 11 O py 118 0.295638 8 C s - 150 -0.275531 10 O px 164 -0.252218 11 O s - 103 -0.250091 7 C s 163 0.215952 11 O s - 149 0.213360 10 O s 148 -0.182682 10 O s - 119 0.159783 8 C s 104 -0.135166 7 C s + 166 -0.315565 11 O py 150 0.290163 10 O px + 118 -0.286537 8 C s 103 0.263408 7 C s + 164 0.244452 11 O s 149 -0.224719 10 O s + 163 -0.209305 11 O s 148 0.192409 10 O s + 119 -0.154862 8 C s 104 0.142361 7 C s - Vector 29 Occ=2.000000D+00 E=-5.202197D-01 Symmetry=a1' - MO Center= 1.0D-13, -1.4D-13, 2.4D-16, r^2= 8.5D+00 + Vector 29 Occ=2.000000D+00 E=-5.202205D-01 Symmetry=a1' + MO Center= -4.1D-13, 4.7D-13, -3.5D-17, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.237154 4 O pz 77 -0.237154 5 O pz - 150 0.195758 10 O px 166 0.195758 11 O py - 29 -0.180156 2 C s 44 -0.180156 3 C s - 59 0.179069 4 O s 74 0.179069 5 O s + 62 0.237155 4 O pz 77 -0.237155 5 O pz + 150 0.195759 10 O px 166 0.195759 11 O py + 29 -0.180141 2 C s 44 -0.180141 3 C s + 59 0.179058 4 O s 74 0.179058 5 O s 28 -0.166938 2 C s 43 -0.166938 3 C s - Vector 30 Occ=2.000000D+00 E=-4.679368D-01 Symmetry=a1' - MO Center= -5.0D-14, 6.7D-14, 2.4D-14, r^2= 7.8D+00 + Vector 30 Occ=2.000000D+00 E=-4.679378D-01 Symmetry=a1' + MO Center= -1.3D-14, 1.5D-14, 3.1D-16, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.310153 4 O pz 77 -0.310153 5 O pz - 32 -0.256371 2 C pz 47 0.256371 3 C pz - 150 -0.201766 10 O px 166 -0.201766 11 O py - 3 0.190884 1 Fe s 59 0.152076 4 O s - 74 0.152076 5 O s 20 -0.149155 1 Fe dzz + 62 0.310152 4 O pz 77 -0.310152 5 O pz + 32 -0.256370 2 C pz 47 0.256370 3 C pz + 150 -0.201767 10 O px 166 -0.201767 11 O py + 3 0.190885 1 Fe s 59 0.152069 4 O s + 74 0.152069 5 O s 20 -0.149153 1 Fe dzz - Vector 31 Occ=2.000000D+00 E=-4.515197D-01 Symmetry=e" - MO Center= 2.6D-01, -2.9D-01, 1.1D-15, r^2= 6.6D+00 + Vector 31 Occ=2.000000D+00 E=-4.515203D-01 Symmetry=e" + MO Center= 1.1D-02, 3.9D-01, -4.8D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -0.323423 4 O py 76 0.323423 5 O py - 19 0.308674 1 Fe dyz 31 -0.252591 2 C py - 46 0.252591 3 C py 167 0.245479 11 O pz - 122 0.204273 8 C pz 137 -0.173468 9 O pz - 92 -0.144349 6 C pz 64 -0.116988 4 O py + 60 -0.297070 4 O px 75 0.297070 5 O px + 17 0.283521 1 Fe dxz 137 -0.234550 9 O pz + 30 -0.232009 2 C px 45 0.232009 3 C px + 152 0.197941 10 O pz 92 -0.195179 6 C pz + 107 0.164715 7 C pz 61 -0.128189 4 O py - Vector 32 Occ=2.000000D+00 E=-4.515197D-01 Symmetry=e" - MO Center= -2.6D-01, 2.9D-01, -1.3D-14, r^2= 6.6D+00 + Vector 32 Occ=2.000000D+00 E=-4.515203D-01 Symmetry=e" + MO Center= -1.1D-02, -3.9D-01, -5.7D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -0.323423 4 O px 75 0.323423 5 O px - 17 0.308674 1 Fe dxz 30 -0.252591 2 C px - 45 0.252591 3 C px 152 0.241879 10 O pz - 107 0.201277 7 C pz 137 -0.183303 9 O pz - 92 -0.152533 6 C pz 63 -0.116988 4 O px + 61 -0.297070 4 O py 76 0.297070 5 O py + 19 0.283521 1 Fe dyz 167 0.249699 11 O pz + 31 -0.232009 2 C py 46 0.232009 3 C py + 122 0.207785 8 C pz 152 -0.156553 10 O pz + 107 -0.130274 7 C pz 60 0.128189 4 O px - Vector 33 Occ=2.000000D+00 E=-4.438399D-01 Symmetry=e' - MO Center= 8.3D-02, 1.7D-01, 2.7D-16, r^2= 7.2D+00 + Vector 33 Occ=2.000000D+00 E=-4.438407D-01 Symmetry=e' + MO Center= -1.4D-01, 1.2D-01, -2.9D-16, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.298085 4 O px 75 0.298085 5 O px - 30 0.213411 2 C px 45 0.213411 3 C px - 61 0.213716 4 O py 76 0.213716 5 O py - 31 0.153008 2 C py 46 0.153008 3 C py - 135 0.147586 9 O px 150 0.137423 10 O px + 60 0.366612 4 O px 75 0.366612 5 O px + 30 0.262471 2 C px 45 0.262471 3 C px + 150 0.191325 10 O px 105 -0.162824 7 C px + 135 0.136890 9 O px 63 0.131347 4 O px + 78 0.131347 5 O px 12 0.118717 1 Fe px - Vector 34 Occ=2.000000D+00 E=-4.438399D-01 Symmetry=e' - MO Center= -8.3D-02, -1.7D-01, -4.5D-17, r^2= 7.2D+00 + Vector 34 Occ=2.000000D+00 E=-4.438407D-01 Symmetry=e' + MO Center= 1.4D-01, -1.2D-01, 1.3D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.298085 4 O py 76 0.298085 5 O py - 31 0.213411 2 C py 46 0.213411 3 C py - 60 -0.213716 4 O px 75 -0.213716 5 O px - 166 0.172219 11 O py 121 -0.165318 8 C py - 30 -0.153008 2 C px 45 -0.153008 3 C px + 61 0.366612 4 O py 76 0.366612 5 O py + 31 0.262471 2 C py 46 0.262471 3 C py + 166 0.189497 11 O py 121 -0.159211 8 C py + 136 0.140545 9 O py 64 0.131347 4 O py + 79 0.131347 5 O py 90 -0.119809 6 C px - Vector 35 Occ=2.000000D+00 E=-4.429098D-01 Symmetry=a2" - MO Center= 4.6D-14, -1.7D-14, -2.9D-14, r^2= 6.9D+00 + Vector 35 Occ=2.000000D+00 E=-4.429104D-01 Symmetry=a2" + MO Center= -4.6D-14, 6.4D-14, 2.0D-14, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 137 0.263464 9 O pz 152 0.263464 10 O pz - 167 0.263464 11 O pz 62 0.218751 4 O pz - 77 0.218751 5 O pz 32 -0.207831 2 C pz - 47 -0.207831 3 C pz 92 0.202078 6 C pz + 167 0.263464 11 O pz 62 0.218750 4 O pz + 77 0.218750 5 O pz 32 -0.207832 2 C pz + 47 -0.207832 3 C pz 92 0.202078 6 C pz 107 0.202078 7 C pz 122 0.202078 8 C pz - Vector 36 Occ=2.000000D+00 E=-4.283043D-01 Symmetry=e' - MO Center= -6.8D-01, 8.7D-01, -3.4D-15, r^2= 6.0D+00 + Vector 36 Occ=2.000000D+00 E=-4.283046D-01 Symmetry=e' + MO Center= -1.0D+00, -4.4D-01, 1.9D-18, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 0.427788 10 O py 106 0.307780 7 C py - 135 -0.287807 9 O px 91 0.217316 6 C py - 136 0.213115 9 O py 16 0.188157 1 Fe dxy - 154 0.162390 10 O py 150 0.140591 10 O px - 90 -0.128824 6 C px 165 0.112304 11 O px + 151 0.439177 10 O py 165 0.359385 11 O px + 106 0.290840 7 C py 16 0.278203 1 Fe dxy + 120 0.223059 8 C px 154 0.165509 10 O py + 168 0.134722 11 O px 121 0.123632 8 C py + 135 -0.118563 9 O px 22 -0.109761 1 Fe dxy - Vector 37 Occ=2.000000D+00 E=-4.283043D-01 Symmetry=e' - MO Center= 6.8D-01, -8.7D-01, 2.1D-18, r^2= 6.0D+00 + Vector 37 Occ=2.000000D+00 E=-4.283046D-01 Symmetry=e' + MO Center= 1.0D+00, 4.4D-01, -5.4D-19, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.444120 11 O px 120 0.314662 8 C px - 136 -0.264533 9 O py 16 0.211809 1 Fe dxy - 90 0.203551 6 C px 135 0.180452 9 O px - 168 0.168356 11 O px 151 0.163865 10 O py - 166 0.135578 11 O py 105 0.113086 7 C px + 136 -0.339603 9 O py 135 0.318337 9 O px + 165 0.284073 11 O px 90 0.239917 6 C px + 120 0.225477 8 C px 91 -0.214722 6 C py + 15 -0.139101 1 Fe dxx 18 0.139101 1 Fe dyy + 166 0.138346 11 O py 151 -0.130302 10 O py - Vector 38 Occ=2.000000D+00 E=-4.217375D-01 Symmetry=a1' - MO Center= 1.6D-14, -1.1D-14, 8.9D-15, r^2= 3.7D+00 + Vector 38 Occ=2.000000D+00 E=-4.217378D-01 Symmetry=a1' + MO Center= 1.3D-14, -2.2D-14, -2.3D-14, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.480412 1 Fe dzz 15 -0.242992 1 Fe dxx 18 -0.242992 1 Fe dyy 105 0.217047 7 C px - 121 0.217047 8 C py 32 0.192713 2 C pz - 47 -0.192713 3 C pz 150 -0.180226 10 O px - 166 -0.180226 11 O py 90 -0.158890 6 C px + 121 0.217047 8 C py 32 0.192714 2 C pz + 47 -0.192714 3 C pz 150 -0.180225 10 O px + 166 -0.180225 11 O py 90 -0.158890 6 C px - Vector 39 Occ=2.000000D+00 E=-4.214117D-01 Symmetry=a2' - MO Center= 1.9D-14, 2.5D-15, 5.2D-17, r^2= 7.8D+00 + Vector 39 Occ=2.000000D+00 E=-4.214120D-01 Symmetry=a2' + MO Center= 5.6D-16, -3.5D-16, -7.7D-28, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.351537 10 O py 165 -0.351537 11 O px @@ -3048,158 +3058,158 @@ case t19 --- Default DFT (energy) 90 0.163663 6 C px 91 -0.163663 6 C py 154 0.129467 10 O py 168 -0.129467 11 O px - Vector 40 Occ=2.000000D+00 E=-4.207597D-01 Symmetry=e" - MO Center= -8.8D-01, 3.1D-02, -5.7D-16, r^2= 7.2D+00 + Vector 40 Occ=2.000000D+00 E=-4.207603D-01 Symmetry=e" + MO Center= -8.6D-01, 2.0D-01, -8.2D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 152 0.422087 10 O pz 107 0.260710 7 C pz - 60 0.254174 4 O px 75 -0.254174 5 O px - 167 -0.252572 11 O pz 137 -0.169514 9 O pz - 155 0.157106 10 O pz 122 -0.156006 8 C pz - 30 0.143110 2 C px 45 -0.143110 3 C px + 152 0.424738 10 O pz 60 0.262559 4 O px + 75 -0.262559 5 O px 107 0.262348 7 C pz + 167 -0.218822 11 O pz 137 -0.205917 9 O pz + 155 0.158092 10 O pz 30 0.147830 2 C px + 45 -0.147830 3 C px 122 -0.135159 8 C pz - Vector 41 Occ=2.000000D+00 E=-4.207597D-01 Symmetry=e" - MO Center= 8.8D-01, -3.1D-02, 2.0D-15, r^2= 7.2D+00 + Vector 41 Occ=2.000000D+00 E=-4.207603D-01 Symmetry=e" + MO Center= 8.6D-01, -2.0D-01, -6.2D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.389515 9 O pz 167 -0.341561 11 O pz - 61 -0.254174 4 O py 76 0.254174 5 O py - 92 0.240591 6 C pz 122 -0.210971 8 C pz - 140 0.144982 9 O pz 31 -0.143110 2 C py - 46 0.143110 3 C py 170 -0.127133 11 O pz + 137 0.371559 9 O pz 167 -0.364109 11 O pz + 61 -0.262559 4 O py 76 0.262559 5 O py + 92 0.229501 6 C pz 122 -0.224899 8 C pz + 31 -0.147830 2 C py 46 0.147830 3 C py + 140 0.138299 9 O pz 170 -0.135525 11 O pz - Vector 42 Occ=2.000000D+00 E=-4.045425D-01 Symmetry=e' - MO Center= -4.6D-01, 2.4D-01, -5.4D-15, r^2= 5.0D+00 + Vector 42 Occ=2.000000D+00 E=-4.045431D-01 Symmetry=e' + MO Center= 6.1D-02, -5.1D-01, -2.2D-18, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.336628 7 C px 16 0.298172 1 Fe dxy - 150 -0.266918 10 O px 60 0.238750 4 O px - 75 0.238750 5 O px 15 -0.202593 1 Fe dxx - 18 0.202593 1 Fe dyy 103 0.177279 7 C s - 135 -0.176416 9 O px 91 0.174772 6 C py + 121 0.340094 8 C py 166 -0.262795 11 O py + 61 0.228193 4 O py 76 0.228193 5 O py + 15 0.226284 1 Fe dxx 18 -0.226284 1 Fe dyy + 16 0.219695 1 Fe dxy 105 -0.200934 7 C px + 118 0.177916 8 C s 136 -0.153262 9 O py - Vector 43 Occ=2.000000D+00 E=-4.045425D-01 Symmetry=e' - MO Center= 4.6D-01, -2.4D-01, 4.3D-17, r^2= 5.0D+00 + Vector 43 Occ=2.000000D+00 E=-4.045431D-01 Symmetry=e' + MO Center= -6.1D-02, 5.1D-01, -7.4D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.405187 1 Fe dxy 121 0.306555 8 C py - 166 -0.254334 11 O py 61 0.238750 4 O py - 76 0.238750 5 O py 90 0.220542 6 C px - 136 -0.201584 9 O py 91 0.180488 6 C py - 118 0.163391 8 C s 15 0.149086 1 Fe dxx + 16 0.452567 1 Fe dxy 105 0.274652 7 C px + 91 0.238719 6 C py 150 -0.235412 10 O px + 60 0.228193 4 O px 75 0.228193 5 O px + 90 0.209207 6 C px 135 -0.208027 9 O px + 88 -0.160466 6 C s 103 0.147693 7 C s - Vector 44 Occ=2.000000D+00 E=-3.901811D-01 Symmetry=a2" - MO Center= -2.2D-16, -3.4D-16, -5.4D-15, r^2= 5.9D+00 + Vector 44 Occ=2.000000D+00 E=-3.901816D-01 Symmetry=a2" + MO Center= -4.3D-15, -9.1D-15, 2.1D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.300105 2 C pz 47 0.300105 3 C pz 137 0.255590 9 O pz 152 0.255590 10 O pz - 167 0.255590 11 O pz 14 -0.232075 1 Fe pz - 62 -0.220846 4 O pz 77 -0.220846 5 O pz - 11 -0.173996 1 Fe pz 28 -0.172825 2 C s + 167 0.255590 11 O pz 14 -0.232074 1 Fe pz + 62 -0.220845 4 O pz 77 -0.220845 5 O pz + 11 -0.173996 1 Fe pz 28 -0.172826 2 C s - Vector 45 Occ=2.000000D+00 E=-2.852512D-01 Symmetry=e" - MO Center= 5.9D-02, -1.3D-01, 1.5D-14, r^2= 2.5D+00 + Vector 45 Occ=2.000000D+00 E=-2.852518D-01 Symmetry=e" + MO Center= -1.3D-01, 5.1D-02, 1.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.361858 1 Fe dyz 25 -0.379960 1 Fe dyz - 17 -0.245081 1 Fe dxz 61 0.194243 4 O py - 76 -0.194243 5 O py 167 -0.193261 11 O pz - 137 0.110679 9 O pz 170 -0.099211 11 O pz - 31 -0.094663 2 C py 46 0.094663 3 C py + 17 1.353570 1 Fe dxz 23 -0.377647 1 Fe dxz + 19 -0.287351 1 Fe dyz 60 0.193061 4 O px + 75 -0.193061 5 O px 152 -0.193672 10 O pz + 137 0.105669 9 O pz 155 -0.099422 10 O pz + 30 -0.094088 2 C px 45 0.094088 3 C px - Vector 46 Occ=2.000000D+00 E=-2.852512D-01 Symmetry=e" - MO Center= -5.9D-02, 1.3D-01, 5.8D-15, r^2= 2.5D+00 + Vector 46 Occ=2.000000D+00 E=-2.852518D-01 Symmetry=e" + MO Center= 1.3D-01, -5.1D-02, -1.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.361858 1 Fe dxz 23 -0.379960 1 Fe dxz - 19 0.245081 1 Fe dyz 60 0.194243 4 O px - 75 -0.194243 5 O px 152 -0.175480 10 O pz - 137 0.159257 9 O pz 30 -0.094663 2 C px - 45 0.094663 3 C px 155 -0.090083 10 O pz + 19 1.353570 1 Fe dyz 25 -0.377647 1 Fe dyz + 17 0.287351 1 Fe dxz 61 0.193061 4 O py + 76 -0.193061 5 O py 167 -0.172824 11 O pz + 137 0.162625 9 O pz 31 -0.094088 2 C py + 46 0.094088 3 C py 64 0.088534 4 O py - Vector 47 Occ=2.000000D+00 E=-2.299856D-01 Symmetry=e' - MO Center= -7.6D-02, 3.8D-01, 2.3D-15, r^2= 2.8D+00 + Vector 47 Occ=2.000000D+00 E=-2.299860D-01 Symmetry=e' + MO Center= -1.6D-01, 3.6D-01, -5.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.560900 1 Fe dxy 15 0.525006 1 Fe dxx - 18 -0.525006 1 Fe dyy 13 0.358339 1 Fe py - 151 -0.195733 10 O py 135 0.183470 9 O px - 90 -0.132550 6 C px 106 0.132467 7 C py - 136 -0.130701 9 O py 10 0.123676 1 Fe py + 16 0.672439 1 Fe dxy 15 0.491162 1 Fe dxx + 18 -0.491162 1 Fe dyy 13 0.368093 1 Fe py + 151 -0.210527 10 O py 135 0.178590 9 O px + 106 0.143119 7 C py 90 -0.130389 6 C px + 10 0.127043 1 Fe py 61 -0.121010 4 O py - Vector 48 Occ=2.000000D+00 E=-2.299856D-01 Symmetry=e' - MO Center= 7.6D-02, -3.8D-01, -1.9D-14, r^2= 2.8D+00 + Vector 48 Occ=2.000000D+00 E=-2.299860D-01 Symmetry=e' + MO Center= 1.6D-01, -3.6D-01, -1.2D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.050012 1 Fe dxy 12 0.358339 1 Fe px - 15 -0.280450 1 Fe dxx 18 0.280450 1 Fe dyy - 165 -0.243823 11 O px 120 0.168263 8 C px - 151 -0.145924 10 O py 22 -0.138135 1 Fe dxy - 136 0.133304 9 O py 168 -0.129692 11 O px + 16 0.982324 1 Fe dxy 12 0.368093 1 Fe px + 15 -0.336219 1 Fe dxx 18 0.336219 1 Fe dyy + 165 -0.240995 11 O px 120 0.165798 8 C px + 136 0.146807 9 O py 22 -0.129229 1 Fe dxy + 168 -0.129230 11 O px 9 0.127043 1 Fe px - Vector 49 Occ=0.000000D+00 E=-9.094457D-02 Symmetry=e" - MO Center= 3.1D-01, -2.5D-01, 2.1D-16, r^2= 4.4D+00 + Vector 49 Occ=0.000000D+00 E=-9.094508D-02 Symmetry=e" + MO Center= -2.5D-01, 3.1D-01, 3.0D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.979301 1 Fe dyz 122 -0.306309 8 C pz - 31 0.287389 2 C py 46 -0.287389 3 C py - 167 0.248375 11 O pz 92 0.240642 6 C pz - 61 -0.228131 4 O py 76 0.228131 5 O py - 125 -0.206176 8 C pz 137 -0.195128 9 O pz + 17 0.979407 1 Fe dxz 107 -0.306504 7 C pz + 30 0.287421 2 C px 45 -0.287421 3 C px + 152 0.248533 10 O pz 92 0.240225 6 C pz + 60 -0.228156 4 O px 75 0.228156 5 O px + 110 -0.206307 7 C pz 137 -0.194789 9 O pz - Vector 50 Occ=0.000000D+00 E=-9.094457D-02 Symmetry=e" - MO Center= -3.1D-01, 2.5D-01, -8.0D-16, r^2= 4.4D+00 + Vector 50 Occ=0.000000D+00 E=-9.094508D-02 Symmetry=e" + MO Center= 2.5D-01, -3.1D-01, 7.9D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.979301 1 Fe dxz 107 -0.315783 7 C pz - 30 0.287389 2 C px 45 -0.287389 3 C px - 152 0.256056 10 O pz 60 -0.228131 4 O px - 75 0.228131 5 O px 92 0.214760 6 C pz - 110 -0.212553 7 C pz 155 0.183028 10 O pz + 19 0.979407 1 Fe dyz 122 -0.315654 8 C pz + 31 0.287421 2 C py 46 -0.287421 3 C py + 167 0.255952 11 O pz 61 -0.228156 4 O py + 76 0.228156 5 O py 92 0.215226 6 C pz + 125 -0.212466 8 C pz 170 0.182954 11 O pz - Vector 51 Occ=0.000000D+00 E=-8.108537D-02 Symmetry=e' - MO Center= 2.1D-02, 4.5D-02, -1.0D-14, r^2= 5.2D+00 + Vector 51 Occ=0.000000D+00 E=-8.108598D-02 Symmetry=e' + MO Center= -1.5D-02, -4.7D-02, -7.1D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.456039 1 Fe dxy 89 0.449568 6 C s - 30 -0.409652 2 C px 45 -0.409652 3 C px - 104 -0.293032 7 C s 31 -0.287454 2 C py - 46 -0.287454 3 C py 22 -0.285853 1 Fe dxy - 60 0.271571 4 O px 75 0.271571 5 O px + 119 0.438566 8 C s 31 0.428603 2 C py + 46 0.428603 3 C py 104 -0.328769 7 C s + 61 -0.284134 4 O py 76 -0.284134 5 O py + 34 0.275591 2 C py 49 0.275591 3 C py + 30 -0.258350 2 C px 45 -0.258350 3 C px - Vector 52 Occ=0.000000D+00 E=-8.108537D-02 Symmetry=e' - MO Center= -2.1D-02, -4.5D-02, -1.7D-15, r^2= 5.2D+00 + Vector 52 Occ=0.000000D+00 E=-8.108598D-02 Symmetry=e' + MO Center= 1.5D-02, 4.7D-02, 5.2D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 0.428741 8 C s 31 0.409652 2 C py - 46 0.409652 3 C py 104 -0.349934 7 C s - 30 -0.287454 2 C px 45 -0.287454 3 C px - 61 -0.271571 4 O py 76 -0.271571 5 O py - 34 0.263406 2 C py 49 0.263406 3 C py + 16 0.449396 1 Fe dxy 89 0.443021 6 C s + 30 -0.428603 2 C px 45 -0.428603 3 C px + 104 -0.316598 7 C s 60 0.284134 4 O px + 75 0.284134 5 O px 22 -0.281691 1 Fe dxy + 33 -0.275591 2 C px 48 -0.275591 3 C px - Vector 53 Occ=0.000000D+00 E=-7.990363D-02 Symmetry=a1' - MO Center= 3.9D-14, 2.8D-14, 7.4D-15, r^2= 2.1D+00 + Vector 53 Occ=0.000000D+00 E=-7.990310D-02 Symmetry=a1' + MO Center= -4.5D-14, 7.6D-14, 4.5D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.861837 1 Fe dzz 15 -0.420907 1 Fe dxx - 18 -0.420907 1 Fe dyy 29 0.296681 2 C s - 44 0.296681 3 C s 89 -0.238966 6 C s - 104 -0.238966 7 C s 119 -0.238966 8 C s + 20 0.861838 1 Fe dzz 15 -0.420907 1 Fe dxx + 18 -0.420907 1 Fe dyy 29 0.296670 2 C s + 44 0.296670 3 C s 89 -0.238963 6 C s + 104 -0.238963 7 C s 119 -0.238963 8 C s 28 0.166558 2 C s 43 0.166558 3 C s - Vector 54 Occ=0.000000D+00 E=-7.582991D-02 Symmetry=a2" - MO Center= 1.8D-15, -1.1D-15, -3.7D-15, r^2= 5.6D+00 + Vector 54 Occ=0.000000D+00 E=-7.583033D-02 Symmetry=a2" + MO Center= -3.1D-15, -3.1D-14, -2.8D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -0.406411 6 C pz 107 -0.406411 7 C pz - 122 -0.406411 8 C pz 29 0.385298 2 C s - 44 -0.385298 3 C s 137 0.279653 9 O pz + 122 -0.406411 8 C pz 29 0.385299 2 C s + 44 -0.385299 3 C s 137 0.279653 9 O pz 152 0.279653 10 O pz 167 0.279653 11 O pz 95 -0.269247 6 C pz 110 -0.269247 7 C pz - Vector 55 Occ=0.000000D+00 E=-7.035679D-02 Symmetry=a2' - MO Center= -2.5D-14, -3.7D-14, 2.4D-18, r^2= 5.8D+00 + Vector 55 Occ=0.000000D+00 E=-7.035711D-02 Symmetry=a2' + MO Center= 5.2D-14, 3.3D-14, 1.5D-16, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.426721 7 C py 120 -0.426721 8 C px @@ -3208,218 +3218,218 @@ case t19 --- Default DFT (energy) 151 -0.280770 10 O py 165 0.280770 11 O px 154 -0.221845 10 O py 168 0.221845 11 O px - Vector 56 Occ=0.000000D+00 E=-6.034457D-02 Symmetry=e' - MO Center= -6.1D-01, 1.7D-01, -3.0D-16, r^2= 4.1D+00 + Vector 56 Occ=0.000000D+00 E=-6.034491D-02 Symmetry=e' + MO Center= 6.2D-01, 8.6D-02, -2.5D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.830834 1 Fe dxy 106 -0.469469 7 C py - 151 0.327467 10 O py 109 -0.290891 7 C py - 15 0.243368 1 Fe dxx 18 -0.243368 1 Fe dyy - 154 0.239470 10 O py 120 -0.218487 8 C px - 91 -0.210625 6 C py 119 -0.189671 8 C s + 15 0.456341 1 Fe dxx 18 -0.456341 1 Fe dyy + 120 0.362385 8 C px 90 0.339331 6 C px + 91 -0.312041 6 C py 16 -0.306933 1 Fe dxy + 165 -0.257394 11 O px 135 -0.242789 9 O px + 123 0.218602 8 C px 104 0.213909 7 C s - Vector 57 Occ=0.000000D+00 E=-6.034457D-02 Symmetry=e' - MO Center= 6.1D-01, -1.7D-01, -4.0D-17, r^2= 4.1D+00 + Vector 57 Occ=0.000000D+00 E=-6.034491D-02 Symmetry=e' + MO Center= -6.2D-01, -8.6D-02, 6.6D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.486736 1 Fe dxy 15 -0.415417 1 Fe dxx - 18 0.415417 1 Fe dyy 120 -0.415723 8 C px - 90 -0.318117 6 C px 165 0.293419 11 O px - 91 0.274840 6 C py 123 -0.253168 8 C px - 135 0.231584 9 O px 104 -0.218214 7 C s + 16 0.912682 1 Fe dxy 106 -0.456999 7 C py + 151 0.317333 10 O py 120 -0.298731 8 C px + 109 -0.285011 7 C py 154 0.232109 10 O py + 89 0.206841 6 C s 165 0.203066 11 O px + 123 -0.191919 8 C px 119 -0.163661 8 C s - Vector 58 Occ=0.000000D+00 E=-3.556472D-02 Symmetry=e" - MO Center= 5.3D-01, 7.6D-02, 1.4D-14, r^2= 5.3D+00 + Vector 58 Occ=0.000000D+00 E=-3.556525D-02 Symmetry=e" + MO Center= 8.0D-02, 5.3D-01, -1.2D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.478315 6 C pz 95 0.414214 6 C pz - 122 -0.377133 8 C pz 31 -0.371585 2 C py - 46 0.371585 3 C py 125 -0.326593 8 C pz - 137 -0.271503 9 O pz 140 -0.254345 9 O pz - 34 -0.237771 2 C py 49 0.237771 3 C py + 92 0.478850 6 C pz 95 0.414677 6 C pz + 107 -0.376005 7 C pz 30 -0.370956 2 C px + 45 0.370956 3 C px 110 -0.325615 7 C pz + 137 -0.271806 9 O pz 140 -0.254628 9 O pz + 33 -0.237369 2 C px 48 0.237369 3 C px - Vector 59 Occ=0.000000D+00 E=-3.556472D-02 Symmetry=e" - MO Center= -5.3D-01, -7.6D-02, 1.0D-16, r^2= 5.3D+00 + Vector 59 Occ=0.000000D+00 E=-3.556525D-02 Symmetry=e" + MO Center= -8.0D-02, -5.3D-01, 5.8D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 0.493893 7 C pz 110 0.427705 7 C pz - 30 0.371585 2 C px 45 -0.371585 3 C px - 122 -0.334572 8 C pz 125 -0.289735 8 C pz - 152 -0.280345 10 O pz 155 -0.262628 10 O pz - 33 0.237771 2 C px 48 -0.237771 3 C px + 122 0.493550 8 C pz 125 0.427407 8 C pz + 31 0.370956 2 C py 46 -0.370956 3 C py + 107 -0.335841 7 C pz 110 -0.290834 7 C pz + 167 -0.280151 11 O pz 170 -0.262446 11 O pz + 34 0.237369 2 C py 49 -0.237369 3 C py - Vector 60 Occ=0.000000D+00 E= 1.421392D-02 Symmetry=a1' - MO Center= 1.6D-16, 1.1D-16, -4.7D-16, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 1.421317D-02 Symmetry=a1' + MO Center= -3.9D-14, -9.9D-15, -2.7D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.102177 1 Fe s 4 -0.682568 1 Fe s - 21 -0.358948 1 Fe dxx 24 -0.358948 1 Fe dyy - 29 -0.332726 2 C s 44 -0.332726 3 C s - 26 -0.243827 1 Fe dzz 89 -0.239706 6 C s - 104 -0.239706 7 C s 119 -0.239706 8 C s + 5 3.102238 1 Fe s 4 -0.682600 1 Fe s + 21 -0.358971 1 Fe dxx 24 -0.358971 1 Fe dyy + 29 -0.332737 2 C s 44 -0.332737 3 C s + 26 -0.243839 1 Fe dzz 89 -0.239702 6 C s + 104 -0.239702 7 C s 119 -0.239702 8 C s - Vector 61 Occ=0.000000D+00 E= 1.071522D-01 Symmetry=a2" - MO Center= -2.2D-15, 1.4D-16, 1.5D-14, r^2= 1.0D+01 + Vector 61 Occ=0.000000D+00 E= 1.071499D-01 Symmetry=a2" + MO Center= -5.8D-17, 9.5D-16, 3.0D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.496952 2 C pz 50 1.496952 3 C pz - 59 -0.992430 4 O s 74 0.992430 5 O s - 14 0.699756 1 Fe pz 95 0.434523 6 C pz - 110 0.434523 7 C pz 125 0.434523 8 C pz - 29 -0.214123 2 C s 44 0.214123 3 C s + 35 1.496970 2 C pz 50 1.496970 3 C pz + 59 -0.992476 4 O s 74 0.992476 5 O s + 14 0.699765 1 Fe pz 95 0.434513 6 C pz + 110 0.434513 7 C pz 125 0.434513 8 C pz + 29 -0.214101 2 C s 44 0.214101 3 C s - Vector 62 Occ=0.000000D+00 E= 1.294605D-01 Symmetry=e' - MO Center= -6.6D-02, -9.7D-01, -6.1D-17, r^2= 9.4D+00 + Vector 62 Occ=0.000000D+00 E= 1.294606D-01 Symmetry=e' + MO Center= 8.1D-01, 5.5D-01, 2.7D-17, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 1.473483 8 C py 164 1.308279 11 O s - 108 -0.904775 7 C px 149 -0.842683 10 O s - 94 0.556832 6 C py 134 -0.465596 9 O s - 109 0.447828 7 C py 123 -0.438481 8 C px - 119 -0.417097 8 C s 34 0.399458 2 C py + 134 1.320274 9 O s 94 -1.113864 6 C py + 93 -1.079382 6 C px 124 -0.926854 8 C py + 164 -0.769136 11 O s 108 -0.685818 7 C px + 149 -0.551137 10 O s 89 -0.420921 6 C s + 34 -0.338327 2 C py 49 -0.338327 3 C py - Vector 63 Occ=0.000000D+00 E= 1.294605D-01 Symmetry=e' - MO Center= 6.6D-02, 9.7D-01, 2.9D-15, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 1.294606D-01 Symmetry=e' + MO Center= -8.1D-01, -5.5D-01, 2.7D-15, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 1.241858 9 O s 108 -1.204267 7 C px - 93 -1.095263 6 C px 149 -1.024147 10 O s - 94 -0.967709 6 C py 33 -0.399458 2 C px - 48 -0.399458 3 C px 89 -0.395921 6 C s - 104 0.326512 7 C s 124 -0.312613 8 C py + 108 1.341088 7 C px 149 1.206321 10 O s + 124 -1.187352 8 C py 164 -1.080460 11 O s + 123 0.472404 8 C px 109 -0.469877 7 C py + 104 -0.384592 7 C s 119 0.344465 8 C s + 33 0.338327 2 C px 48 0.338327 3 C px - Vector 64 Occ=0.000000D+00 E= 1.586349D-01 Symmetry=a1' - MO Center= 3.6D-14, 1.8D-14, -5.8D-15, r^2= 8.9D+00 + Vector 64 Occ=0.000000D+00 E= 1.586352D-01 Symmetry=a1' + MO Center= 2.1D-15, 8.3D-16, 4.6D-15, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.397000 1 Fe dzz 29 -1.702132 2 C s - 44 -1.702132 3 C s 89 1.314936 6 C s - 104 1.314936 7 C s 119 1.314936 8 C s - 21 -1.120440 1 Fe dxx 24 -1.120440 1 Fe dyy - 35 1.041609 2 C pz 50 -1.041609 3 C pz + 26 2.397076 1 Fe dzz 29 -1.702214 2 C s + 44 -1.702214 3 C s 89 1.314934 6 C s + 104 1.314934 7 C s 119 1.314934 8 C s + 21 -1.120451 1 Fe dxx 24 -1.120451 1 Fe dyy + 35 1.041587 2 C pz 50 -1.041587 3 C pz - Vector 65 Occ=0.000000D+00 E= 2.022635D-01 Symmetry=e' - MO Center= -6.6D-01, -1.9D-01, -3.5D-15, r^2= 6.5D+00 + Vector 65 Occ=0.000000D+00 E= 2.022633D-01 Symmetry=e' + MO Center= -1.9D-01, -6.6D-01, -1.9D-17, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.935115 1 Fe dxy 89 -2.057238 6 C s - 119 1.488878 8 C s 13 1.462706 1 Fe py - 12 0.862118 1 Fe px 94 0.695559 6 C py - 124 0.689570 8 C py 93 0.626196 6 C px - 104 0.568360 7 C s 106 0.532648 7 C py + 22 2.936074 1 Fe dxy 89 -2.057910 6 C s + 104 1.486955 7 C s 12 1.461612 1 Fe px + 13 0.863970 1 Fe py 93 0.695604 6 C px + 108 0.688771 7 C px 94 0.626581 6 C py + 119 0.570954 8 C s 120 0.532459 8 C px - Vector 66 Occ=0.000000D+00 E= 2.022635D-01 Symmetry=e' - MO Center= 6.6D-01, 1.9D-01, -5.0D-17, r^2= 6.5D+00 + Vector 66 Occ=0.000000D+00 E= 2.022633D-01 Symmetry=e' + MO Center= 1.9D-01, 6.6D-01, -1.1D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.047351 7 C s 119 -1.515890 8 C s - 12 1.462706 1 Fe px 21 -1.467558 1 Fe dxx - 24 1.467558 1 Fe dyy 108 0.884861 7 C px - 13 -0.862118 1 Fe py 22 0.758249 1 Fe dxy - 124 -0.629653 8 C py 89 -0.531461 6 C s + 119 2.046629 8 C s 104 -1.517775 7 C s + 13 1.461612 1 Fe py 21 1.468037 1 Fe dxx + 24 -1.468037 1 Fe dyy 124 0.884481 8 C py + 12 -0.863970 1 Fe px 22 0.754529 1 Fe dxy + 108 -0.630526 7 C px 89 -0.528853 6 C s - Vector 67 Occ=0.000000D+00 E= 2.290398D-01 Symmetry=a1' - MO Center= 1.9D-14, 8.0D-15, 4.5D-15, r^2= 9.7D+00 + Vector 67 Occ=0.000000D+00 E= 2.290400D-01 Symmetry=a1' + MO Center= -1.1D-14, 6.4D-15, 3.5D-15, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.985604 6 C s 104 0.985604 7 C s - 119 0.985604 8 C s 108 -0.919180 7 C px - 124 -0.919180 8 C py 134 -0.907358 9 O s - 149 -0.907358 10 O s 164 -0.907358 11 O s - 35 -0.756508 2 C pz 50 0.756508 3 C pz + 89 0.985605 6 C s 104 0.985605 7 C s + 119 0.985605 8 C s 108 -0.919193 7 C px + 124 -0.919193 8 C py 134 -0.907377 9 O s + 149 -0.907377 10 O s 164 -0.907377 11 O s + 35 -0.756484 2 C pz 50 0.756484 3 C pz - Vector 68 Occ=0.000000D+00 E= 2.432033D-01 Symmetry=e" - MO Center= -1.0D-01, -2.3D-01, -4.5D-15, r^2= 7.4D+00 + Vector 68 Occ=0.000000D+00 E= 2.432032D-01 Symmetry=e" + MO Center= 2.4D-01, 7.9D-02, 7.8D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.642102 1 Fe dyz 23 -3.245208 1 Fe dxz - 125 1.773096 8 C pz 110 -1.444127 7 C pz - 34 -1.162961 2 C py 49 1.162961 3 C py - 33 0.813004 2 C px 48 -0.813004 3 C px - 95 -0.328969 6 C pz 122 -0.260251 8 C pz + 25 4.814747 1 Fe dyz 23 2.983063 1 Fe dxz + 95 -1.836388 6 C pz 125 1.291765 8 C pz + 34 -1.206214 2 C py 49 1.206214 3 C py + 33 -0.747331 2 C px 48 0.747331 3 C px + 110 0.544623 7 C pz 92 0.269541 6 C pz - Vector 69 Occ=0.000000D+00 E= 2.432033D-01 Symmetry=e" - MO Center= 1.0D-01, 2.3D-01, 3.6D-15, r^2= 7.4D+00 + Vector 69 Occ=0.000000D+00 E= 2.432032D-01 Symmetry=e" + MO Center= -2.4D-01, -7.9D-02, -6.5D-16, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 4.642102 1 Fe dxz 25 3.245208 1 Fe dyz - 95 -1.857465 6 C pz 110 1.213628 7 C pz - 33 -1.162961 2 C px 48 1.162961 3 C px - 34 -0.813004 2 C py 49 0.813004 3 C py - 125 0.643837 8 C pz 92 0.272634 6 C pz + 23 4.814747 1 Fe dxz 25 -2.983063 1 Fe dyz + 110 1.806040 7 C pz 125 -1.374677 8 C pz + 33 -1.206214 2 C px 48 1.206214 3 C px + 34 0.747331 2 C py 49 -0.747331 3 C py + 95 -0.431362 6 C pz 107 -0.265087 7 C pz - Vector 70 Occ=0.000000D+00 E= 2.633216D-01 Symmetry=a1' - MO Center= 8.7D-15, 7.9D-15, 5.7D-15, r^2= 9.3D+00 + Vector 70 Occ=0.000000D+00 E= 2.633195D-01 Symmetry=a1' + MO Center= 9.9D-17, -7.0D-14, 8.7D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.449948 1 Fe s 26 -2.496617 1 Fe dzz - 21 -1.929137 1 Fe dxx 24 -1.929137 1 Fe dyy - 4 -0.500501 1 Fe s 3 0.352018 1 Fe s - 29 0.344932 2 C s 44 0.344932 3 C s - 35 0.305612 2 C pz 50 -0.305612 3 C pz + 5 5.450043 1 Fe s 26 -2.496562 1 Fe dzz + 21 -1.929178 1 Fe dxx 24 -1.929178 1 Fe dyy + 4 -0.500559 1 Fe s 3 0.352031 1 Fe s + 29 0.344837 2 C s 44 0.344837 3 C s + 35 0.305598 2 C pz 50 -0.305598 3 C pz - Vector 71 Occ=0.000000D+00 E= 2.738216D-01 Symmetry=e" - MO Center= -4.0D-02, -1.1D-01, -2.1D-15, r^2= 6.5D+00 + Vector 71 Occ=0.000000D+00 E= 2.738214D-01 Symmetry=e" + MO Center= -1.0D-01, -5.9D-02, 9.1D-17, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.107158 1 Fe dxz 25 0.698339 1 Fe dyz - 30 -0.452583 2 C px 45 0.452583 3 C px - 33 0.352598 2 C px 48 -0.352598 3 C px - 92 -0.348967 6 C pz 31 -0.285466 2 C py - 46 0.285466 3 C py 95 -0.282094 6 C pz + 25 1.040464 1 Fe dyz 23 0.794315 1 Fe dxz + 31 -0.425316 2 C py 46 0.425316 3 C py + 92 -0.354623 6 C pz 34 0.331353 2 C py + 49 -0.331353 3 C py 30 -0.324697 2 C px + 45 0.324697 3 C px 95 -0.286671 6 C pz - Vector 72 Occ=0.000000D+00 E= 2.738216D-01 Symmetry=e" - MO Center= 4.0D-02, 1.1D-01, 1.2D-14, r^2= 6.5D+00 + Vector 72 Occ=0.000000D+00 E= 2.738214D-01 Symmetry=e" + MO Center= 1.0D-01, 5.9D-02, -5.5D-13, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.107158 1 Fe dyz 23 -0.698339 1 Fe dxz - 31 -0.452583 2 C py 46 0.452583 3 C py - 34 0.352598 2 C py 49 -0.352598 3 C py - 122 0.341722 8 C pz 30 0.285466 2 C px - 45 -0.285466 3 C px 125 0.276237 8 C pz + 23 1.040464 1 Fe dxz 25 -0.794315 1 Fe dyz + 30 -0.425316 2 C px 45 0.425316 3 C px + 33 0.331353 2 C px 48 -0.331353 3 C px + 107 0.330900 7 C pz 31 0.324697 2 C py + 46 -0.324697 3 C py 122 -0.283325 8 C pz - Vector 73 Occ=0.000000D+00 E= 3.091102D-01 Symmetry=a2" - MO Center= 4.7D-14, -2.4D-14, 2.7D-13, r^2= 1.1D+01 + Vector 73 Occ=0.000000D+00 E= 3.091086D-01 Symmetry=a2" + MO Center= 5.8D-16, -8.1D-15, -6.3D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.341570 1 Fe pz 35 1.425371 2 C pz - 50 1.425371 3 C pz 59 -0.804963 4 O s - 74 0.804963 5 O s 95 -0.745669 6 C pz - 110 -0.745669 7 C pz 125 -0.745669 8 C pz - 29 -0.653824 2 C s 44 0.653824 3 C s + 14 2.341545 1 Fe pz 35 1.425358 2 C pz + 50 1.425358 3 C pz 59 -0.804989 4 O s + 74 0.804989 5 O s 95 -0.745675 6 C pz + 110 -0.745675 7 C pz 125 -0.745675 8 C pz + 29 -0.653792 2 C s 44 0.653792 3 C s Vector 74 Occ=0.000000D+00 E= 3.115314D-01 Symmetry=e' - MO Center= -3.4D-01, -3.8D-01, -9.3D-15, r^2= 8.6D+00 + MO Center= 1.0D-01, 4.9D-01, 1.3D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.431898 1 Fe dxx 24 -1.431898 1 Fe dyy - 13 -1.335442 1 Fe py 12 1.267034 1 Fe px - 124 -1.201774 8 C py 108 1.183984 7 C px - 93 -0.852016 6 C px 164 -0.824806 11 O s - 94 0.805747 6 C py 149 0.800146 10 O s + 22 2.746302 1 Fe dxy 12 -1.618326 1 Fe px + 123 1.176564 8 C px 94 -1.079994 6 C py + 109 1.013052 7 C py 134 0.899670 9 O s + 13 -0.877370 1 Fe py 149 -0.681156 10 O s + 33 0.673334 2 C px 48 0.673334 3 C px Vector 75 Occ=0.000000D+00 E= 3.115314D-01 Symmetry=e' - MO Center= 3.4D-01, 3.8D-01, 3.5D-14, r^2= 8.6D+00 + MO Center= -1.0D-01, -4.9D-01, 5.1D-13, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.863795 1 Fe dxy 12 -1.335442 1 Fe px - 13 -1.267034 1 Fe py 123 1.149197 8 C px - 109 1.134101 7 C py 134 0.938167 9 O s - 94 -0.901899 6 C py 93 -0.858324 6 C px - 89 -0.669674 6 C s 33 0.555634 2 C px + 13 1.618326 1 Fe py 21 -1.373151 1 Fe dxx + 24 1.373151 1 Fe dyy 124 1.240278 8 C py + 93 1.045452 6 C px 108 -1.047595 7 C px + 164 0.912690 11 O s 12 -0.877370 1 Fe px + 22 -0.815359 1 Fe dxy 34 -0.673334 2 C py - Vector 76 Occ=0.000000D+00 E= 3.406759D-01 Symmetry=a1' - MO Center= 4.1D-14, 1.2D-13, -2.1D-13, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 3.406801D-01 Symmetry=a1' + MO Center= -1.1D-14, -7.6D-14, 1.1D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 4.728027 2 C s 44 4.728027 3 C s - 26 -4.252645 1 Fe dzz 5 -1.552625 1 Fe s - 59 -1.539002 4 O s 74 -1.539002 5 O s - 21 1.184141 1 Fe dxx 24 1.184141 1 Fe dyy - 65 0.908600 4 O pz 80 -0.908600 5 O pz + 29 4.727901 2 C s 44 4.727901 3 C s + 26 -4.252583 1 Fe dzz 5 -1.552511 1 Fe s + 59 -1.538928 4 O s 74 -1.538928 5 O s + 21 1.184096 1 Fe dxx 24 1.184096 1 Fe dyy + 65 0.908591 4 O pz 80 -0.908591 5 O pz Vector 77 Occ=0.000000D+00 E= 3.485329D-01 Symmetry=a2' - MO Center= 4.5D-15, -4.7D-15, -7.3D-28, r^2= 8.4D+00 + MO Center= -4.4D-14, -2.6D-14, -3.8D-30, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.811057 7 C py 123 -0.811057 8 C px @@ -3428,218 +3438,218 @@ case t19 --- Default DFT (energy) 90 -0.305293 6 C px 91 0.305293 6 C py 108 0.217322 7 C px 124 -0.217322 8 C py - Vector 78 Occ=0.000000D+00 E= 3.570499D-01 Symmetry=e' - MO Center= -6.0D-01, 3.2D-01, -1.1D-16, r^2= 7.3D+00 + Vector 78 Occ=0.000000D+00 E= 3.570497D-01 Symmetry=e' + MO Center= 6.1D-01, 3.1D-01, -2.4D-15, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.622880 1 Fe dxy 109 1.945981 7 C py - 13 -1.520890 1 Fe py 93 -1.181288 6 C px - 21 0.978982 1 Fe dxx 24 -0.978982 1 Fe dyy - 123 0.913011 8 C px 108 0.589135 7 C px - 94 0.549847 6 C py 34 -0.523308 2 C py + 21 1.615621 1 Fe dxx 24 -1.615621 1 Fe dyy + 94 1.491253 6 C py 93 -1.365650 6 C px + 12 1.246029 1 Fe px 123 -1.136706 8 C px + 13 -0.899589 1 Fe py 124 -0.751775 8 C py + 108 0.691342 7 C px 109 0.568011 7 C py - Vector 79 Occ=0.000000D+00 E= 3.570499D-01 Symmetry=e' - MO Center= 6.0D-01, -3.2D-01, 1.2D-14, r^2= 7.3D+00 + Vector 79 Occ=0.000000D+00 E= 3.570497D-01 Symmetry=e' + MO Center= -6.1D-01, -3.1D-01, 7.4D-17, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.957965 1 Fe dxy 123 1.758991 8 C px - 12 -1.520890 1 Fe px 94 -1.395193 6 C py - 21 -1.311440 1 Fe dxx 24 1.311440 1 Fe dyy - 93 0.923827 6 C px 124 0.699105 8 C py - 33 -0.523308 2 C px 48 -0.523308 3 C px + 22 3.231241 1 Fe dxy 109 1.898685 7 C py + 123 1.623434 8 C px 13 -1.246029 1 Fe py + 12 -0.899589 1 Fe px 93 -0.619594 6 C px + 34 -0.428732 2 C py 49 -0.428732 3 C py + 33 -0.309529 2 C px 48 -0.309529 3 C px - Vector 80 Occ=0.000000D+00 E= 4.168269D-01 Symmetry=a2" - MO Center= -1.5D-16, 1.2D-16, -4.0D-14, r^2= 5.8D+00 + Vector 80 Occ=0.000000D+00 E= 4.168263D-01 Symmetry=a2" + MO Center= 3.1D-16, -3.2D-16, -4.8D-14, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.574598 1 Fe pz 29 -3.432992 2 C s - 44 3.432992 3 C s 35 1.789441 2 C pz - 50 1.789441 3 C pz 65 -0.566065 4 O pz - 80 -0.566065 5 O pz 62 -0.340187 4 O pz + 14 4.574603 1 Fe pz 29 -3.432997 2 C s + 44 3.432997 3 C s 35 1.789446 2 C pz + 50 1.789446 3 C pz 65 -0.566068 4 O pz + 80 -0.566068 5 O pz 62 -0.340187 4 O pz 77 -0.340187 5 O pz 11 0.314537 1 Fe pz - Vector 81 Occ=0.000000D+00 E= 4.237929D-01 Symmetry=e' - MO Center= 6.9D-02, -9.8D-02, 2.7D-15, r^2= 7.6D+00 + Vector 81 Occ=0.000000D+00 E= 4.237925D-01 Symmetry=e' + MO Center= -1.5D-02, -1.2D-01, 8.7D-15, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 5.227663 8 C s 22 4.437354 1 Fe dxy - 13 3.493658 1 Fe py 89 -3.414805 6 C s - 21 2.641024 1 Fe dxx 24 -2.641024 1 Fe dyy - 109 2.107668 7 C py 104 -1.812858 7 C s - 94 1.786904 6 C py 124 1.352459 8 C py + 119 5.209115 8 C s 104 -3.491551 7 C s + 21 3.263772 1 Fe dxx 24 -3.263772 1 Fe dyy + 13 3.148594 1 Fe py 22 2.231879 1 Fe dxy + 109 1.820217 7 C py 94 1.768969 6 C py + 89 -1.717563 6 C s 12 -1.544087 1 Fe px - Vector 82 Occ=0.000000D+00 E= 4.237929D-01 Symmetry=e' - MO Center= -6.9D-02, 9.8D-02, -9.7D-16, r^2= 7.6D+00 + Vector 82 Occ=0.000000D+00 E= 4.237925D-01 Symmetry=e' + MO Center= 1.5D-02, 1.2D-01, -4.8D-14, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 5.282048 1 Fe dxy 104 4.989731 7 C s - 89 -4.064846 6 C s 12 3.493658 1 Fe px - 21 -2.218677 1 Fe dxx 24 2.218677 1 Fe dyy - 123 2.145562 8 C px 93 1.711117 6 C px - 108 1.390352 7 C px 119 -0.924885 8 C s + 22 6.527545 1 Fe dxy 89 -5.023332 6 C s + 104 3.999119 7 C s 12 3.148594 1 Fe px + 123 2.012924 8 C px 13 1.544087 1 Fe py + 93 1.383555 6 C px 108 1.332307 7 C px + 109 1.136373 7 C py 21 -1.115940 1 Fe dxx - Vector 83 Occ=0.000000D+00 E= 4.319691D-01 Symmetry=e" - MO Center= 2.1D-01, -2.8D-01, -1.6D-14, r^2= 9.1D+00 + Vector 83 Occ=0.000000D+00 E= 4.319687D-01 Symmetry=e" + MO Center= -3.1D-01, -1.7D-01, 1.4D-14, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.416006 1 Fe dyz 34 -1.839468 2 C py - 49 1.839468 3 C py 125 -0.477347 8 C pz - 122 0.434247 8 C pz 95 0.315437 6 C pz - 92 -0.286955 6 C pz 61 0.279663 4 O py - 76 -0.279663 5 O py 23 -0.267680 1 Fe dxz + 23 2.746627 1 Fe dxz 25 -2.048602 1 Fe dyz + 33 -1.479017 2 C px 48 1.479017 3 C px + 34 1.103141 2 C py 49 -1.103141 3 C py + 110 -0.451045 7 C pz 107 0.410319 7 C pz + 125 0.381108 8 C pz 122 -0.346697 8 C pz - Vector 84 Occ=0.000000D+00 E= 4.319691D-01 Symmetry=e" - MO Center= -2.1D-01, 2.8D-01, -5.0D-16, r^2= 9.1D+00 + Vector 84 Occ=0.000000D+00 E= 4.319687D-01 Symmetry=e" + MO Center= 3.1D-01, 1.7D-01, -2.5D-14, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.416006 1 Fe dxz 33 -1.839468 2 C px - 48 1.839468 3 C px 110 -0.457714 7 C pz - 107 0.416386 7 C pz 95 0.369076 6 C pz - 92 -0.335751 6 C pz 60 0.279663 4 O px - 75 -0.279663 5 O px 25 0.267680 1 Fe dyz + 25 2.746627 1 Fe dyz 23 2.048602 1 Fe dxz + 34 -1.479017 2 C py 49 1.479017 3 C py + 33 -1.103141 2 C px 48 1.103141 3 C px + 95 0.480444 6 C pz 92 -0.437063 6 C pz + 125 -0.300789 8 C pz 122 0.273630 8 C pz - Vector 85 Occ=0.000000D+00 E= 4.679919D-01 Symmetry=a1' - MO Center= 1.0D-13, 3.3D-14, 1.6D-15, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 4.679901D-01 Symmetry=a1' + MO Center= -1.6D-13, -8.7D-14, 2.0D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.474188 1 Fe s 4 -2.051001 1 Fe s - 26 -1.533956 1 Fe dzz 89 -1.198138 6 C s - 104 -1.198138 7 C s 119 -1.198138 8 C s - 153 0.825769 10 O px 169 0.825769 11 O py - 21 -0.645667 1 Fe dxx 24 -0.645667 1 Fe dyy + 5 3.474228 1 Fe s 4 -2.051061 1 Fe s + 26 -1.533972 1 Fe dzz 89 -1.198130 6 C s + 104 -1.198130 7 C s 119 -1.198130 8 C s + 153 0.825767 10 O px 169 0.825767 11 O py + 21 -0.645682 1 Fe dxx 24 -0.645682 1 Fe dyy - Vector 86 Occ=0.000000D+00 E= 4.950602D-01 Symmetry=e' - MO Center= 9.4D-01, -8.0D-01, 7.4D-16, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 4.950599D-01 Symmetry=e' + MO Center= 7.1D-01, 1.0D+00, -8.8D-17, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 0.982459 11 O py 118 -0.620652 8 C s - 139 0.602024 9 O py 22 0.548178 1 Fe dxy - 138 0.492232 9 O px 88 0.476381 6 C s - 119 0.392156 8 C s 166 -0.339431 11 O py - 89 -0.300999 6 C s 64 0.259389 4 O py + 138 0.750234 9 O px 22 0.744773 1 Fe dxy + 139 0.736463 9 O py 88 0.647229 6 C s + 153 0.607217 10 O px 169 0.459220 11 O py + 89 -0.408948 6 C s 103 -0.371584 7 C s + 118 -0.275646 8 C s 134 -0.262296 9 O s - Vector 87 Occ=0.000000D+00 E= 4.950602D-01 Symmetry=e' - MO Center= -9.4D-01, 8.0D-01, -2.8D-14, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 4.950599D-01 Symmetry=e' + MO Center= -7.1D-01, -1.0D+00, 3.7D-17, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.000256 10 O px 103 -0.633372 7 C s - 138 0.566429 9 O px 22 0.508187 1 Fe dxy - 139 0.447998 9 O py 88 0.441628 6 C s - 104 0.400193 7 C s 150 -0.344071 10 O px - 89 -0.279041 6 C s 21 -0.274089 1 Fe dxx + 169 0.910300 11 O py 153 -0.819034 10 O px + 118 -0.588212 8 C s 103 0.532822 7 C s + 21 0.372386 1 Fe dxx 24 -0.372386 1 Fe dyy + 119 0.371658 8 C s 104 -0.336661 7 C s + 166 -0.301075 11 O py 168 -0.294079 11 O px - Vector 88 Occ=0.000000D+00 E= 5.008609D-01 Symmetry=a2" - MO Center= -8.1D-15, -1.1D-15, -3.3D-14, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 5.008601D-01 Symmetry=a2" + MO Center= -1.8D-15, 1.1D-14, 6.3D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.277666 1 Fe pz 65 -1.136777 4 O pz - 80 -1.136777 5 O pz 29 -0.987549 2 C s - 44 0.987549 3 C s 35 0.775395 2 C pz - 50 0.775395 3 C pz 28 -0.446839 2 C s - 43 0.446839 3 C s 59 0.307398 4 O s + 14 1.277670 1 Fe pz 65 -1.136778 4 O pz + 80 -1.136778 5 O pz 29 -0.987554 2 C s + 44 0.987554 3 C s 35 0.775400 2 C pz + 50 0.775400 3 C pz 28 -0.446837 2 C s + 43 0.446837 3 C s 59 0.307405 4 O s - Vector 89 Occ=0.000000D+00 E= 5.419825D-01 Symmetry=a1' - MO Center= 1.1D-15, -2.5D-14, 1.9D-15, r^2= 9.8D+00 + Vector 89 Occ=0.000000D+00 E= 5.419818D-01 Symmetry=a1' + MO Center= 3.3D-14, 7.7D-15, -1.5D-14, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.274680 1 Fe s 4 -1.792547 1 Fe s - 26 -1.734018 1 Fe dzz 65 -0.821458 4 O pz - 80 0.821458 5 O pz 108 0.708496 7 C px - 124 0.708496 8 C py 35 0.579817 2 C pz - 50 -0.579817 3 C pz 93 -0.518655 6 C px + 5 2.274680 1 Fe s 4 -1.792566 1 Fe s + 26 -1.734016 1 Fe dzz 65 -0.821456 4 O pz + 80 0.821456 5 O pz 108 0.708504 7 C px + 124 0.708504 8 C py 35 0.579814 2 C pz + 50 -0.579814 3 C pz 93 -0.518661 6 C px - Vector 90 Occ=0.000000D+00 E= 5.538815D-01 Symmetry=a2" - MO Center= -5.7D-15, -3.3D-15, 4.0D-14, r^2= 5.7D+00 + Vector 90 Occ=0.000000D+00 E= 5.538811D-01 Symmetry=a2" + MO Center= -2.9D-15, 1.1D-15, 1.6D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.717587 2 C pz 50 0.717587 3 C pz - 29 -0.656016 2 C s 44 0.656016 3 C s - 14 -0.601649 1 Fe pz 32 -0.603252 2 C pz - 47 -0.603252 3 C pz 65 -0.450742 4 O pz - 80 -0.450742 5 O pz 28 0.343089 2 C s + 35 0.717583 2 C pz 50 0.717583 3 C pz + 29 -0.656008 2 C s 44 0.656008 3 C s + 14 -0.601659 1 Fe pz 32 -0.603252 2 C pz + 47 -0.603252 3 C pz 65 -0.450738 4 O pz + 80 -0.450738 5 O pz 28 0.343090 2 C s - Vector 91 Occ=0.000000D+00 E= 5.582886D-01 Symmetry=a1' - MO Center= -3.2D-16, -1.2D-14, -2.8D-14, r^2= 6.1D+00 + Vector 91 Occ=0.000000D+00 E= 5.582881D-01 Symmetry=a1' + MO Center= -1.5D-14, -5.5D-15, -1.2D-15, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.038088 2 C s 44 1.038088 3 C s - 89 -0.724482 6 C s 104 -0.724482 7 C s - 119 -0.724482 8 C s 26 -0.703047 1 Fe dzz - 35 -0.619885 2 C pz 50 0.619885 3 C pz - 32 0.517315 2 C pz 47 -0.517315 3 C pz + 29 1.038097 2 C s 44 1.038097 3 C s + 89 -0.724478 6 C s 104 -0.724478 7 C s + 119 -0.724478 8 C s 26 -0.703060 1 Fe dzz + 35 -0.619880 2 C pz 50 0.619880 3 C pz + 32 0.517314 2 C pz 47 -0.517314 3 C pz - Vector 92 Occ=0.000000D+00 E= 5.934214D-01 Symmetry=e' - MO Center= -5.6D-01, -4.2D-01, 1.8D-14, r^2= 5.1D+00 + Vector 92 Occ=0.000000D+00 E= 5.934210D-01 Symmetry=e' + MO Center= -6.7D-01, -2.0D-01, 3.0D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.430945 1 Fe dxx 24 -1.430945 1 Fe dyy - 108 0.899798 7 C px 124 -0.857365 8 C py - 105 -0.746123 7 C px 12 -0.703056 1 Fe px - 121 0.688876 8 C py 104 -0.633884 7 C s - 13 0.608865 1 Fe py 119 0.583425 8 C s + 21 1.390050 1 Fe dxx 24 -1.390050 1 Fe dyy + 108 0.926754 7 C px 12 -0.799880 1 Fe px + 105 -0.795859 7 C px 124 -0.780192 8 C py + 22 -0.709696 1 Fe dxy 104 -0.678404 7 C s + 94 0.651610 6 C py 121 0.598129 8 C py - Vector 93 Occ=0.000000D+00 E= 5.934214D-01 Symmetry=e' - MO Center= 5.6D-01, 4.2D-01, -3.4D-16, r^2= 5.1D+00 + Vector 93 Occ=0.000000D+00 E= 5.934210D-01 Symmetry=e' + MO Center= 6.7D-01, 2.0D-01, 6.4D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.861889 1 Fe dxy 109 0.723828 7 C py - 13 0.703056 1 Fe py 89 -0.702814 6 C s - 123 0.704970 8 C px 93 -0.701131 6 C px - 94 -0.629195 6 C py 12 0.608865 1 Fe px - 90 0.603448 6 C px 91 0.598158 6 C py + 22 2.780100 1 Fe dxy 13 0.799880 1 Fe py + 93 -0.770387 6 C px 109 0.726549 7 C py + 89 -0.682729 6 C s 123 0.661415 8 C px + 90 0.592768 6 C px 91 0.574498 6 C py + 121 0.565212 8 C py 94 -0.521920 6 C py - Vector 94 Occ=0.000000D+00 E= 6.453430D-01 Symmetry=a1' - MO Center= -3.8D-14, -1.9D-14, 8.8D-15, r^2= 9.4D+00 + Vector 94 Occ=0.000000D+00 E= 6.453418D-01 Symmetry=a1' + MO Center= 4.2D-14, 2.2D-14, 3.6D-15, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 4.370861 1 Fe s 4 -3.467474 1 Fe s - 29 -2.183179 2 C s 44 -2.183179 3 C s - 21 -1.629726 1 Fe dxx 24 -1.629726 1 Fe dyy - 26 1.516562 1 Fe dzz 35 -1.355982 2 C pz - 50 1.355982 3 C pz 108 0.799036 7 C px + 5 4.370862 1 Fe s 4 -3.467497 1 Fe s + 29 -2.183138 2 C s 44 -2.183138 3 C s + 21 -1.629736 1 Fe dxx 24 -1.629736 1 Fe dyy + 26 1.516535 1 Fe dzz 35 -1.355979 2 C pz + 50 1.355979 3 C pz 108 0.799041 7 C px - Vector 95 Occ=0.000000D+00 E= 6.688714D-01 Symmetry=e' - MO Center= -6.8D-02, -1.7D-04, 5.2D-16, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 6.688710D-01 Symmetry=e' + MO Center= -4.3D-02, 5.3D-02, 1.1D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.557077 1 Fe py 64 0.921789 4 O py - 79 0.921789 5 O py 34 -0.849285 2 C py - 49 -0.849285 3 C py 22 -0.788649 1 Fe dxy - 109 -0.708100 7 C py 12 0.647273 1 Fe px - 154 0.605699 10 O py 93 0.562727 6 C px + 13 1.683894 1 Fe py 64 0.996865 4 O py + 79 0.996865 5 O py 34 -0.918458 2 C py + 49 -0.918458 3 C py 93 0.644928 6 C px + 109 -0.615606 7 C py 22 -0.570537 1 Fe dxy + 154 0.533414 10 O py 138 -0.524166 9 O px - Vector 96 Occ=0.000000D+00 E= 6.688714D-01 Symmetry=e' - MO Center= 6.8D-02, 1.7D-04, -2.3D-15, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 6.688710D-01 Symmetry=e' + MO Center= 4.3D-02, -5.3D-02, 1.2D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.557077 1 Fe px 63 0.921789 4 O px - 78 0.921789 5 O px 33 -0.849285 2 C px - 48 -0.849285 3 C px 13 -0.647273 1 Fe py - 94 0.622393 6 C py 108 0.564569 7 C px - 139 -0.517461 9 O py 124 -0.479771 8 C py + 12 1.683894 1 Fe px 63 0.996865 4 O px + 78 0.996865 5 O px 33 -0.918458 2 C px + 48 -0.918458 3 C px 123 -0.649541 8 C px + 22 -0.634343 1 Fe dxy 94 0.636709 6 C py + 168 0.560898 11 O px 139 -0.513819 9 O py - Vector 97 Occ=0.000000D+00 E= 6.736214D-01 Symmetry=e" - MO Center= 1.1D+00, -5.4D-01, -5.8D-16, r^2= 9.0D+00 + Vector 97 Occ=0.000000D+00 E= 6.736210D-01 Symmetry=e" + MO Center= 5.7D-01, 1.1D+00, -5.7D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.238093 8 C pz 170 -1.227253 11 O pz - 95 -1.116307 6 C pz 140 1.106533 9 O pz - 167 0.547554 11 O pz 137 -0.493693 9 O pz - 25 0.370723 1 Fe dyz 122 -0.190793 8 C pz - 64 0.186944 4 O py 79 -0.186944 5 O py + 95 1.348188 6 C pz 140 -1.336384 9 O pz + 110 -0.857711 7 C pz 155 0.850201 10 O pz + 137 0.596244 9 O pz 125 -0.490477 8 C pz + 170 0.486183 11 O pz 152 -0.379327 10 O pz + 23 -0.304196 1 Fe dxz 25 -0.221519 1 Fe dyz - Vector 98 Occ=0.000000D+00 E= 6.736214D-01 Symmetry=e" - MO Center= -1.1D+00, 5.4D-01, -4.8D-15, r^2= 9.0D+00 + Vector 98 Occ=0.000000D+00 E= 6.736210D-01 Symmetry=e" + MO Center= -5.7D-01, -1.1D+00, -1.2D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 1.359313 7 C pz 155 -1.347412 10 O pz - 95 -0.785127 6 C pz 140 0.778252 9 O pz - 152 0.601164 10 O pz 125 -0.574187 8 C pz - 170 0.569160 11 O pz 23 0.370723 1 Fe dxz - 137 -0.347227 9 O pz 167 -0.253937 11 O pz + 125 1.273577 8 C pz 170 -1.262426 11 O pz + 110 -1.061554 7 C pz 155 1.052259 10 O pz + 167 0.563246 11 O pz 152 -0.469478 10 O pz + 25 0.304196 1 Fe dyz 23 -0.221519 1 Fe dxz + 95 -0.212023 6 C pz 140 0.210166 9 O pz - Vector 99 Occ=0.000000D+00 E= 7.136456D-01 Symmetry=a2' - MO Center= -5.5D-15, -2.9D-15, -6.0D-29, r^2= 1.1D+01 + Vector 99 Occ=0.000000D+00 E= 7.136453D-01 Symmetry=a2' + MO Center= 1.6D-15, -2.8D-14, -3.6D-30, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.030887 7 C py 123 -1.030887 8 C px @@ -3648,108 +3658,108 @@ case t19 --- Default DFT (energy) 138 -0.733247 9 O px 139 0.733247 9 O py 151 0.414190 10 O py 165 -0.414190 11 O px - Vector 100 Occ=0.000000D+00 E= 7.295015D-01 Symmetry=a2" - MO Center= 3.4D-15, -5.4D-15, -1.1D-14, r^2= 9.7D+00 + Vector 100 Occ=0.000000D+00 E= 7.295012D-01 Symmetry=a2" + MO Center= -2.7D-16, -1.4D-15, 1.8D-15, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.034698 1 Fe pz 95 -1.114129 6 C pz + 14 3.034699 1 Fe pz 95 -1.114129 6 C pz 110 -1.114129 7 C pz 125 -1.114129 8 C pz - 140 0.938158 9 O pz 155 0.938158 10 O pz - 170 0.938158 11 O pz 29 -0.783101 2 C s - 44 0.783101 3 C s 35 0.746038 2 C pz + 140 0.938159 9 O pz 155 0.938159 10 O pz + 170 0.938159 11 O pz 29 -0.783100 2 C s + 44 0.783100 3 C s 35 0.746040 2 C pz - Vector 101 Occ=0.000000D+00 E= 7.332397D-01 Symmetry=e' - MO Center= 9.8D-01, -9.5D-03, -1.6D-16, r^2= 9.6D+00 + Vector 101 Occ=0.000000D+00 E= 7.332394D-01 Symmetry=e' + MO Center= 8.0D-01, -5.7D-01, -4.6D-14, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.017896 1 Fe dxx 24 -2.017896 1 Fe dyy - 123 -1.977281 8 C px 94 1.926707 6 C py - 22 -1.694522 1 Fe dxy 93 -1.589075 6 C px - 168 1.129606 11 O px 139 -1.046369 9 O py - 138 0.926683 9 O px 124 -0.916025 8 C py + 22 2.825957 1 Fe dxy 123 2.396593 8 C px + 94 -1.737489 6 C py 21 -1.671301 1 Fe dxx + 24 1.671301 1 Fe dyy 168 -1.356134 11 O px + 93 1.174421 6 C px 139 0.916880 9 O py + 33 -0.900780 2 C px 48 -0.900780 3 C px - Vector 102 Occ=0.000000D+00 E= 7.332397D-01 Symmetry=e' - MO Center= -9.8D-01, 9.5D-03, -2.6D-15, r^2= 9.6D+00 + Vector 102 Occ=0.000000D+00 E= 7.332394D-01 Symmetry=e' + MO Center= -8.0D-01, 5.7D-01, -9.8D-17, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 4.035791 1 Fe dxy 109 2.603804 7 C py - 123 1.702576 8 C px 154 -1.457102 10 O py - 93 -1.140155 6 C px 168 -0.929211 11 O px - 21 0.847261 1 Fe dxx 24 -0.847261 1 Fe dyy - 34 -0.836785 2 C py 49 -0.836785 3 C py + 22 3.342601 1 Fe dxy 109 2.534847 7 C py + 93 -1.563922 6 C px 154 -1.428402 10 O py + 21 1.412978 1 Fe dxx 24 -1.412978 1 Fe dyy + 123 1.031868 8 C px 34 -0.900780 2 C py + 49 -0.900780 3 C py 94 0.897913 6 C py - Vector 103 Occ=0.000000D+00 E= 7.836096D-01 Symmetry=e" - MO Center= -1.1D-02, 3.3D-02, 1.6D-15, r^2= 1.1D+01 + Vector 103 Occ=0.000000D+00 E= 7.836090D-01 Symmetry=e" + MO Center= 3.5D-02, 3.8D-03, 4.9D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.569902 1 Fe dyz 34 -3.099784 2 C py - 49 3.099784 3 C py 64 1.594253 4 O py - 79 -1.594253 5 O py 23 -1.095272 1 Fe dxz - 33 0.742928 2 C px 48 -0.742928 3 C px - 125 -0.581447 8 C pz 61 -0.424552 4 O py + 23 4.238269 1 Fe dxz 33 -2.874836 2 C px + 48 2.874836 3 C px 25 -2.029955 1 Fe dyz + 63 1.478559 4 O px 78 -1.478559 5 O px + 34 1.376927 2 C py 49 -1.376927 3 C py + 64 -0.708168 4 O py 79 0.708168 5 O py - Vector 104 Occ=0.000000D+00 E= 7.836096D-01 Symmetry=e" - MO Center= 1.1D-02, -3.3D-02, -2.1D-14, r^2= 1.1D+01 + Vector 104 Occ=0.000000D+00 E= 7.836090D-01 Symmetry=e" + MO Center= -3.5D-02, -3.8D-03, -5.0D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 4.569902 1 Fe dxz 33 -3.099784 2 C px - 48 3.099784 3 C px 63 1.594253 4 O px - 78 -1.594253 5 O px 25 1.095272 1 Fe dyz - 34 -0.742928 2 C py 49 0.742928 3 C py - 110 -0.511273 7 C pz 95 0.495823 6 C pz + 25 4.238269 1 Fe dyz 34 -2.874836 2 C py + 49 2.874836 3 C py 23 2.029955 1 Fe dxz + 64 1.478559 4 O py 79 -1.478559 5 O py + 33 -1.376927 2 C px 48 1.376927 3 C px + 63 0.708168 4 O px 78 -0.708168 5 O px - Vector 105 Occ=0.000000D+00 E= 8.033688D-01 Symmetry=a1' - MO Center= -1.3D-15, -2.5D-15, -8.0D-15, r^2= 6.0D+00 + Vector 105 Occ=0.000000D+00 E= 8.033681D-01 Symmetry=a1' + MO Center= -3.2D-14, -1.2D-13, 4.4D-14, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.217568 1 Fe s 4 1.748307 1 Fe s - 26 -1.670171 1 Fe dzz 21 -1.308695 1 Fe dxx - 24 -1.308695 1 Fe dyy 35 0.614325 2 C pz - 50 -0.614325 3 C pz 65 -0.478996 4 O pz - 80 0.478996 5 O pz 89 0.410378 6 C s + 5 2.217543 1 Fe s 4 1.748313 1 Fe s + 26 -1.670175 1 Fe dzz 21 -1.308690 1 Fe dxx + 24 -1.308690 1 Fe dyy 35 0.614327 2 C pz + 50 -0.614327 3 C pz 65 -0.478997 4 O pz + 80 0.478997 5 O pz 89 0.410386 6 C s - Vector 106 Occ=0.000000D+00 E= 8.591472D-01 Symmetry=e' - MO Center= -6.2D-01, -1.2D-01, 5.2D-15, r^2= 6.7D+00 + Vector 106 Occ=0.000000D+00 E= 8.591473D-01 Symmetry=e' + MO Center= 6.3D-01, -5.5D-02, -6.1D-17, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 6.739726 7 C s 119 -4.694613 8 C s - 12 3.289907 1 Fe px 21 -2.746891 1 Fe dxx - 24 2.746891 1 Fe dyy 89 -2.045113 6 C s - 108 1.866979 7 C px 93 1.850838 6 C px - 123 1.850101 8 C px 13 -1.733659 1 Fe py + 89 6.262537 6 C s 119 -5.662732 8 C s + 22 -5.211607 1 Fe dxy 13 -3.494946 1 Fe py + 94 -1.975411 6 C py 124 -1.978732 8 C py + 109 -1.960798 7 C py 12 -1.270597 1 Fe px + 21 -1.216277 1 Fe dxx 24 1.216277 1 Fe dyy - Vector 107 Occ=0.000000D+00 E= 8.591472D-01 Symmetry=e' - MO Center= 6.2D-01, 1.2D-01, 6.3D-15, r^2= 6.7D+00 + Vector 107 Occ=0.000000D+00 E= 8.591473D-01 Symmetry=e' + MO Center= -6.3D-01, 5.5D-02, -5.0D-15, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 6.601619 6 C s 22 -5.493782 1 Fe dxy - 119 -5.071929 8 C s 13 -3.289907 1 Fe py - 94 -1.861107 6 C py 124 -1.861844 8 C py - 109 -1.844966 7 C py 12 -1.733659 1 Fe px - 104 -1.529690 7 C s 88 -1.218043 6 C s + 104 6.885057 7 C s 119 -3.961975 8 C s + 12 3.494946 1 Fe px 89 -2.923082 6 C s + 21 -2.605803 1 Fe dxx 24 2.605803 1 Fe dyy + 22 2.432553 1 Fe dxy 108 1.982496 7 C px + 93 1.967883 6 C px 123 1.964562 8 C px - Vector 108 Occ=0.000000D+00 E= 9.843466D-01 Symmetry=a2" - MO Center= -1.1D-15, -9.1D-16, -5.6D-15, r^2= 8.7D+00 + Vector 108 Occ=0.000000D+00 E= 9.843456D-01 Symmetry=a2" + MO Center= 1.7D-15, -1.9D-15, -1.4D-14, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.252900 1 Fe pz 29 -6.901052 2 C s - 44 6.901052 3 C s 35 3.315596 2 C pz - 50 3.315596 3 C pz 28 1.282138 2 C s - 43 -1.282138 3 C s 65 -1.121010 4 O pz - 80 -1.121010 5 O pz 62 0.410210 4 O pz + 14 7.252883 1 Fe pz 29 -6.901020 2 C s + 44 6.901020 3 C s 35 3.315599 2 C pz + 50 3.315599 3 C pz 28 1.282136 2 C s + 43 -1.282136 3 C s 65 -1.121002 4 O pz + 80 -1.121002 5 O pz 62 0.410211 4 O pz Vector 109 Occ=0.000000D+00 E= 1.086469D+00 Symmetry=a1' - MO Center= 1.6D-14, -1.9D-14, -7.7D-15, r^2= 8.0D+00 + MO Center= -4.0D-14, -2.2D-14, -8.9D-14, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 6.483809 2 C s 44 6.483809 3 C s - 26 -5.013261 1 Fe dzz 89 -2.030360 6 C s - 104 -2.030360 7 C s 119 -2.030360 8 C s - 4 -1.814296 1 Fe s 35 -1.601880 2 C pz - 50 1.601880 3 C pz 28 -1.408856 2 C s + 29 6.483856 2 C s 44 6.483856 3 C s + 26 -5.013302 1 Fe dzz 89 -2.030342 6 C s + 104 -2.030342 7 C s 119 -2.030342 8 C s + 4 -1.814326 1 Fe s 35 -1.601873 2 C pz + 50 1.601873 3 C pz 28 -1.408860 2 C s Vector 110 Occ=0.000000D+00 E= 1.089892D+00 Symmetry=a1" - MO Center= 2.3D-13, 2.7D-13, -1.9D-16, r^2= 4.8D+00 + MO Center= -3.2D-15, 6.3D-14, -8.5D-17, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 0.885017 7 C dyz 128 -0.885017 8 C dxz @@ -3759,257 +3769,257 @@ case t19 --- Default DFT (energy) 143 0.185974 9 O dxz 145 -0.185974 9 O dyz Vector 111 Occ=0.000000D+00 E= 1.122239D+00 Symmetry=e" - MO Center= 5.3D-01, 1.3D-01, -3.3D-16, r^2= 5.3D+00 + MO Center= 4.8D-01, -2.6D-01, -1.5D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -0.781129 6 C pz 37 0.766507 2 C dxy - 52 -0.766507 3 C dxy 130 -0.629026 8 C dyz - 100 -0.621130 6 C dyz 98 -0.579399 6 C dxz - 125 0.580412 8 C pz 34 0.504831 2 C py - 49 -0.504831 3 C py 140 0.481369 9 O pz + 130 -0.793636 8 C dyz 125 0.745408 8 C pz + 95 -0.650083 6 C pz 37 0.637914 2 C dxy + 52 -0.637914 3 C dxy 34 0.573027 2 C py + 49 -0.573027 3 C py 100 -0.545761 6 C dyz + 170 -0.459356 11 O pz 98 -0.453360 6 C dxz Vector 112 Occ=0.000000D+00 E= 1.122239D+00 Symmetry=e" - MO Center= -5.3D-01, -1.3D-01, -3.9D-15, r^2= 5.3D+00 + MO Center= -4.8D-01, 2.6D-01, 2.4D-13, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 -0.818187 7 C dxz 110 0.786086 7 C pz - 130 0.574840 8 C dyz 125 -0.566869 8 C pz - 33 0.504831 2 C px 48 -0.504831 3 C px - 155 -0.484423 10 O pz 36 -0.383253 2 C dxx - 39 0.383253 2 C dyy 51 0.383253 3 C dxx + 113 -0.849076 7 C dxz 110 0.805687 7 C pz + 33 0.573027 2 C px 48 -0.573027 3 C px + 155 -0.496502 10 O pz 95 -0.485397 6 C pz + 37 0.476311 2 C dxy 52 -0.476311 3 C dxy + 98 -0.434882 6 C dxz 36 -0.318957 2 C dxx - Vector 113 Occ=0.000000D+00 E= 1.138756D+00 Symmetry=e" - MO Center= -3.0D-01, 4.2D-01, 8.0D-14, r^2= 4.7D+00 + Vector 113 Occ=0.000000D+00 E= 1.138755D+00 Symmetry=e" + MO Center= -2.3D-01, -4.6D-01, -4.2D-14, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 0.940714 7 C dyz 100 0.692324 6 C dyz - 25 -0.589226 1 Fe dyz 40 0.412529 2 C dyz - 55 0.412529 3 C dyz 98 -0.384858 6 C dxz - 130 0.365223 8 C dyz 37 0.316884 2 C dxy - 52 -0.316884 3 C dxy 160 0.284256 10 O dyz + 128 0.873935 8 C dxz 115 0.694166 7 C dyz + 23 -0.479731 1 Fe dxz 37 0.481721 2 C dxy + 52 -0.481721 3 C dxy 113 0.405384 7 C dxz + 130 0.356952 8 C dyz 98 0.347624 6 C dxz + 25 -0.345259 1 Fe dyz 38 0.335873 2 C dxz - Vector 114 Occ=0.000000D+00 E= 1.138756D+00 Symmetry=e" - MO Center= 3.0D-01, -4.2D-01, 4.3D-15, r^2= 4.7D+00 + Vector 114 Occ=0.000000D+00 E= 1.138755D+00 Symmetry=e" + MO Center= 2.3D-01, 4.6D-01, 4.5D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.966951 8 C dxz 98 0.639850 6 C dxz - 23 -0.589226 1 Fe dxz 38 0.412529 2 C dxz - 53 0.412529 3 C dxz 113 0.391460 7 C dxz - 37 0.371221 2 C dxy 52 -0.371221 3 C dxy - 173 0.299792 11 O dxz 100 -0.279662 6 C dyz + 100 0.737005 6 C dyz 115 0.679245 7 C dyz + 98 -0.660818 6 C dxz 25 -0.479731 1 Fe dyz + 128 -0.423647 8 C dxz 23 0.345259 1 Fe dxz + 40 0.335873 2 C dyz 55 0.335873 3 C dyz + 36 0.240860 2 C dxx 38 -0.241725 2 C dxz Vector 115 Occ=0.000000D+00 E= 1.141155D+00 Symmetry=e' - MO Center= -2.0D-01, -4.3D-01, -3.0D-14, r^2= 5.5D+00 + MO Center= -6.1D-03, -4.7D-01, 3.2D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.317088 8 C s 104 -1.071346 7 C s - 13 0.879538 1 Fe py 164 0.810649 11 O s - 124 0.735760 8 C py 149 -0.659399 10 O s - 12 -0.613472 1 Fe px 108 -0.574191 7 C px - 21 0.569926 1 Fe dxx 24 -0.569926 1 Fe dyy + 119 1.387494 8 C s 13 0.988051 1 Fe py + 104 -0.859827 7 C s 164 0.853962 11 O s + 124 0.789733 8 C py 21 0.536249 1 Fe dxx + 24 -0.536249 1 Fe dyy 89 -0.527667 6 C s + 149 -0.529198 10 O s 40 0.509336 2 C dyz Vector 116 Occ=0.000000D+00 E= 1.141155D+00 Symmetry=e' - MO Center= 2.0D-01, 4.3D-01, -4.5D-14, r^2= 5.5D+00 + MO Center= 6.1D-03, 4.7D-01, -2.1D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 1.378963 6 C s 22 -1.139853 1 Fe dxy - 104 -0.902300 7 C s 12 -0.879538 1 Fe px - 134 0.848733 9 O s 13 -0.613472 1 Fe py - 93 -0.612856 6 C px 108 -0.570037 7 C px - 149 -0.555353 10 O s 94 -0.549470 6 C py + 89 1.297491 6 C s 104 -1.105719 7 C s + 22 -1.072499 1 Fe dxy 12 -0.988051 1 Fe px + 134 0.798567 9 O s 108 -0.677154 7 C px + 149 -0.680537 10 O s 93 -0.614871 6 C px + 38 -0.509336 2 C dxz 53 0.509336 3 C dxz Vector 117 Occ=0.000000D+00 E= 1.191488D+00 Symmetry=a2' - MO Center= 3.5D-14, -8.5D-15, -1.0D-17, r^2= 5.1D+00 + MO Center= 1.3D-16, -6.0D-16, 2.7D-20, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.795879 7 C dxy 127 -0.795879 8 C dxy + 112 0.795878 7 C dxy 127 -0.795878 8 C dxy 96 -0.459501 6 C dxx 99 0.459501 6 C dyy 111 0.229750 7 C dxx 114 -0.229750 7 C dyy 126 0.229750 8 C dxx 129 -0.229750 8 C dyy 157 -0.209067 10 O dxy 172 0.209067 11 O dxy Vector 118 Occ=0.000000D+00 E= 1.204993D+00 Symmetry=e' - MO Center= -2.0D-01, -3.2D-02, -6.2D-16, r^2= 5.9D+00 + MO Center= 2.6D-03, -2.0D-01, 2.2D-16, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.858741 7 C s 21 -1.652816 1 Fe dxx - 24 1.652816 1 Fe dyy 119 -1.274042 8 C s - 22 1.068604 1 Fe dxy 123 0.992586 8 C px - 93 0.970404 6 C px 12 0.955073 1 Fe px - 149 0.943443 10 O s 94 -0.661881 6 C py + 119 1.886159 8 C s 21 1.600542 1 Fe dxx + 24 -1.600542 1 Fe dyy 22 1.349885 1 Fe dxy + 104 -1.147552 7 C s 109 1.044895 7 C py + 13 0.993662 1 Fe py 94 0.985195 6 C py + 164 0.957344 11 O s 89 -0.738607 6 C s Vector 119 Occ=0.000000D+00 E= 1.204993D+00 Symmetry=e' - MO Center= 2.0D-01, 3.2D-02, -4.6D-15, r^2= 5.9D+00 + MO Center= -2.6D-03, 2.0D-01, 9.2D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.305632 1 Fe dxy 89 -1.808713 6 C s - 119 1.410720 8 C s 109 1.107275 7 C py - 13 0.955073 1 Fe py 134 -0.918051 9 O s - 94 0.741026 6 C py 124 0.718845 8 C py - 164 0.716041 11 O s 123 0.649075 8 C px + 22 3.201085 1 Fe dxy 89 -1.751514 6 C s + 104 1.515409 7 C s 123 1.139803 8 C px + 12 0.993662 1 Fe px 134 -0.889004 9 O s + 93 0.795378 6 C px 149 0.769166 10 O s + 108 0.735678 7 C px 21 -0.674942 1 Fe dxx Vector 120 Occ=0.000000D+00 E= 1.294809D+00 Symmetry=e" - MO Center= 2.2D-01, 8.4D-02, -1.6D-15, r^2= 5.5D+00 + MO Center= 1.9D-03, 2.4D-01, -2.9D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 2.934315 1 Fe dxz 25 -1.903165 1 Fe dyz - 33 -0.855817 2 C px 48 0.855817 3 C px - 110 0.724067 7 C pz 100 0.654005 6 C dyz - 113 0.585414 7 C dxz 125 -0.565379 8 C pz - 34 0.555074 2 C py 49 -0.555074 3 C py + 25 3.225859 1 Fe dyz 23 -1.351332 1 Fe dxz + 34 -0.940849 2 C py 49 0.940849 3 C py + 125 0.754271 8 C pz 98 0.691474 6 C dxz + 130 0.569929 8 C dyz 115 -0.540835 7 C dyz + 40 0.514502 2 C dyz 55 0.514502 3 C dyz Vector 121 Occ=0.000000D+00 E= 1.294809D+00 Symmetry=e" - MO Center= -2.2D-01, -8.4D-02, 3.2D-15, r^2= 5.5D+00 + MO Center= -1.9D-03, -2.4D-01, 1.9D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.934315 1 Fe dyz 23 1.903165 1 Fe dxz - 34 -0.855817 2 C py 49 0.855817 3 C py - 115 -0.803312 7 C dyz 95 -0.744462 6 C pz - 128 -0.689994 8 C dxz 33 -0.555074 2 C px - 48 0.555074 3 C px 98 0.512678 6 C dxz + 23 3.225859 1 Fe dxz 25 1.351332 1 Fe dyz + 33 -0.940849 2 C px 48 0.940849 3 C px + 128 -0.809479 8 C dxz 95 -0.704404 6 C pz + 110 0.602032 7 C pz 115 -0.603477 7 C dyz + 100 0.591125 6 C dyz 38 0.514502 2 C dxz Vector 122 Occ=0.000000D+00 E= 1.298790D+00 Symmetry=a1' - MO Center= 1.6D-15, -2.6D-14, 2.8D-15, r^2= 5.8D+00 + MO Center= -2.1D-14, -9.4D-15, 1.6D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.152977 1 Fe dzz 35 -0.761731 2 C pz - 50 0.761731 3 C pz 89 -0.630951 6 C s - 104 -0.630951 7 C s 119 -0.630951 8 C s - 29 0.557658 2 C s 44 0.557658 3 C s - 108 -0.513782 7 C px 124 -0.513782 8 C py + 26 1.153020 1 Fe dzz 35 -0.761736 2 C pz + 50 0.761736 3 C pz 89 -0.630946 6 C s + 104 -0.630946 7 C s 119 -0.630946 8 C s + 29 0.557604 2 C s 44 0.557604 3 C s + 108 -0.513785 7 C px 124 -0.513785 8 C py Vector 123 Occ=0.000000D+00 E= 1.341021D+00 Symmetry=e' - MO Center= -1.2D-01, -7.1D-02, 1.2D-12, r^2= 5.5D+00 + MO Center= 3.5D-02, -1.3D-01, -2.4D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.179457 1 Fe dxx 24 -1.179457 1 Fe dyy - 149 -0.788373 10 O s 164 0.682114 11 O s - 94 0.655082 6 C py 38 -0.651697 2 C dxz - 53 0.651697 3 C dxz 93 -0.618534 6 C px - 40 0.506711 2 C dyz 55 -0.506711 3 C dyz + 22 1.183413 1 Fe dxy 21 1.030958 1 Fe dxx + 24 -1.030958 1 Fe dyy 164 0.855533 11 O s + 40 0.796835 2 C dyz 55 -0.796835 3 C dyz + 109 0.731070 7 C py 93 -0.629882 6 C px + 94 0.483375 6 C py 34 -0.437757 2 C py Vector 124 Occ=0.000000D+00 E= 1.341021D+00 Symmetry=e' - MO Center= 1.2D-01, 7.1D-02, 1.1D-15, r^2= 5.5D+00 + MO Center= -3.5D-02, 1.3D-01, -1.5D-12, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.358915 1 Fe dxy 134 -0.848986 9 O s - 109 0.828718 7 C py 123 0.731427 8 C px - 40 0.651697 2 C dyz 55 -0.651697 3 C dyz - 37 -0.570516 2 C dxy 52 -0.570516 3 C dxy - 164 0.516516 11 O s 38 0.506711 2 C dxz + 22 2.061916 1 Fe dxy 123 0.876839 8 C px + 38 0.796835 2 C dxz 53 -0.796835 3 C dxz + 134 -0.742009 9 O s 149 0.739817 10 O s + 21 -0.591707 1 Fe dxx 24 0.591707 1 Fe dyy + 37 -0.498675 2 C dxy 52 -0.498675 3 C dxy Vector 125 Occ=0.000000D+00 E= 1.341422D+00 Symmetry=e" - MO Center= 3.3D-01, 1.7D-02, -8.1D-14, r^2= 5.2D+00 + MO Center= -3.0D-01, 1.6D-01, 6.3D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.328247 1 Fe dyz 34 -0.913379 2 C py - 49 0.913379 3 C py 40 0.765552 2 C dyz - 55 0.765552 3 C dyz 23 0.590892 1 Fe dxz - 130 -0.528188 8 C dyz 100 -0.467565 6 C dyz - 98 -0.452691 6 C dxz 33 -0.406332 2 C px + 23 1.437653 1 Fe dxz 33 -0.988615 2 C px + 48 0.988615 3 C px 38 0.828611 2 C dxz + 53 0.828611 3 C dxz 113 -0.669914 7 C dxz + 110 -0.403714 7 C pz 63 0.357071 4 O px + 78 -0.357071 5 O px 98 -0.309644 6 C dxz Vector 126 Occ=0.000000D+00 E= 1.341422D+00 Symmetry=e" - MO Center= -3.3D-01, -1.7D-02, -1.1D-12, r^2= 5.2D+00 + MO Center= 3.0D-01, -1.6D-01, 8.2D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.328247 1 Fe dxz 33 -0.913379 2 C px - 48 0.913379 3 C px 38 0.765552 2 C dxz - 53 0.765552 3 C dxz 113 -0.663899 7 C dxz - 25 -0.590892 1 Fe dyz 130 0.417690 8 C dyz - 34 0.406332 2 C py 49 -0.406332 3 C py + 25 1.437653 1 Fe dyz 34 -0.988615 2 C py + 49 0.988615 3 C py 40 0.828611 2 C dyz + 55 0.828611 3 C dyz 130 -0.620369 8 C dyz + 100 -0.408734 6 C dyz 98 -0.384086 6 C dxz + 125 -0.372505 8 C pz 64 0.357071 4 O py - Vector 127 Occ=0.000000D+00 E= 1.401028D+00 Symmetry=e' - MO Center= -1.0D+00, -6.3D-01, 1.5D-15, r^2= 8.4D+00 + Vector 127 Occ=0.000000D+00 E= 1.401032D+00 Symmetry=e' + MO Center= -2.1D-01, -1.2D+00, -3.2D-15, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 3.850839 10 O s 164 -3.351965 11 O s - 104 -3.270199 7 C s 119 2.846547 8 C s - 21 2.389308 1 Fe dxx 24 -2.389308 1 Fe dyy - 108 1.556877 7 C px 124 -1.469938 8 C py - 94 1.341027 6 C py 148 1.277947 10 O s + 164 4.089971 11 O s 119 -3.473287 8 C s + 149 -2.826444 10 O s 104 2.400273 7 C s + 21 -2.294351 1 Fe dxx 24 2.294351 1 Fe dyy + 124 1.563347 8 C py 93 1.493763 6 C px + 22 -1.451959 1 Fe dxy 163 1.357303 11 O s - Vector 128 Occ=0.000000D+00 E= 1.401028D+00 Symmetry=e' - MO Center= 1.0D+00, 6.3D-01, 5.2D-16, r^2= 8.4D+00 + Vector 128 Occ=0.000000D+00 E= 1.401032D+00 Symmetry=e' + MO Center= 2.1D-01, 1.2D+00, -2.2D-15, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 4.778617 1 Fe dxy 134 4.158541 9 O s - 89 -3.531505 6 C s 164 -2.511308 11 O s - 119 2.132646 8 C s 109 1.688946 7 C py - 149 -1.647233 10 O s 123 1.573714 8 C px - 104 1.398859 7 C s 133 1.380061 9 O s + 22 4.588702 1 Fe dxy 134 3.993194 9 O s + 89 -3.391101 6 C s 149 -3.090844 10 O s + 104 2.624808 7 C s 123 1.712445 8 C px + 94 -1.416341 6 C py 109 1.420578 7 C py + 133 1.325187 9 O s 148 -1.025732 10 O s - Vector 129 Occ=0.000000D+00 E= 1.419746D+00 Symmetry=a2" - MO Center= 3.0D-15, -1.3D-16, 4.6D-15, r^2= 6.9D+00 + Vector 129 Occ=0.000000D+00 E= 1.419736D+00 Symmetry=a2" + MO Center= -1.2D-16, -2.4D-16, -8.8D-15, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.896440 1 Fe pz 29 -2.671162 2 C s - 44 2.671162 3 C s 59 2.266839 4 O s - 74 -2.266839 5 O s 58 0.844862 4 O s - 73 -0.844862 5 O s 113 -0.699190 7 C dxz - 130 -0.699190 8 C dyz 65 -0.553545 4 O pz + 14 2.896649 1 Fe pz 29 -2.672614 2 C s + 44 2.672614 3 C s 59 2.268535 4 O s + 74 -2.268535 5 O s 58 0.845433 4 O s + 73 -0.845433 5 O s 113 -0.698964 7 C dxz + 130 -0.698964 8 C dyz 65 -0.553888 4 O pz - Vector 130 Occ=0.000000D+00 E= 1.448463D+00 Symmetry=a2" - MO Center= -1.1D-15, 1.8D-15, -3.4D-15, r^2= 8.2D+00 + Vector 130 Occ=0.000000D+00 E= 1.448442D+00 Symmetry=a2" + MO Center= -2.1D-15, 4.5D-15, -1.8D-13, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 3.255019 4 O s 74 -3.255019 5 O s - 29 -2.769764 2 C s 44 2.769764 3 C s - 58 1.109366 4 O s 73 -1.109366 5 O s - 65 -0.645961 4 O pz 80 -0.645961 5 O pz - 95 0.609315 6 C pz 110 0.609315 7 C pz + 59 3.253940 4 O s 74 -3.253940 5 O s + 29 -2.768479 2 C s 44 2.768479 3 C s + 58 1.108953 4 O s 73 -1.108953 5 O s + 65 -0.645702 4 O pz 80 -0.645702 5 O pz + 95 0.609393 6 C pz 110 0.609393 7 C pz - Vector 131 Occ=0.000000D+00 E= 1.456513D+00 Symmetry=e' - MO Center= -6.2D-01, -9.0D-02, -4.3D-16, r^2= 5.6D+00 + Vector 131 Occ=0.000000D+00 E= 1.456514D+00 Symmetry=e' + MO Center= -3.9D-01, 4.9D-01, -2.7D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.053560 1 Fe dxy 13 -1.754235 1 Fe py - 109 1.275651 7 C py 89 1.079532 6 C s - 123 0.947481 8 C px 112 0.892569 7 C dxy - 12 -0.878202 1 Fe px 119 -0.850886 8 C s - 134 -0.780303 9 O s 93 -0.646388 6 C px + 13 1.958815 1 Fe py 22 -1.443587 1 Fe dxy + 109 -1.168552 7 C py 119 1.113662 8 C s + 93 0.942302 6 C px 112 -0.899591 7 C dxy + 21 -0.806146 1 Fe dxx 24 0.806146 1 Fe dyy + 164 -0.805025 11 O s 89 -0.759021 6 C s - Vector 132 Occ=0.000000D+00 E= 1.456513D+00 Symmetry=e' - MO Center= 6.2D-01, 9.0D-02, -1.3D-15, r^2= 5.6D+00 + Vector 132 Occ=0.000000D+00 E= 1.456514D+00 Symmetry=e' + MO Center= 3.9D-01, -4.9D-01, -9.4D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.754235 1 Fe px 104 1.114528 7 C s - 21 1.026780 1 Fe dxx 24 -1.026780 1 Fe dyy - 94 1.002258 6 C py 13 -0.878202 1 Fe py - 123 -0.862980 8 C px 149 -0.805599 10 O s - 93 -0.768102 6 C px 119 -0.755277 8 C s + 12 1.958815 1 Fe px 22 -1.612291 1 Fe dxy + 123 -1.219364 8 C px 104 1.081194 7 C s + 127 -0.918872 8 C dxy 94 0.898482 6 C py + 89 -0.847724 6 C s 149 -0.781556 10 O s + 21 0.721793 1 Fe dxx 24 -0.721793 1 Fe dyy - Vector 133 Occ=0.000000D+00 E= 1.477675D+00 Symmetry=a1' - MO Center= 2.9D-13, -5.1D-13, 1.4D-14, r^2= 9.2D+00 + Vector 133 Occ=0.000000D+00 E= 1.477667D+00 Symmetry=a1' + MO Center= 5.2D-15, 2.8D-14, 9.3D-14, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.905565 1 Fe s 89 -4.128367 6 C s - 104 -4.128367 7 C s 119 -4.128367 8 C s - 26 3.842597 1 Fe dzz 5 -3.331651 1 Fe s - 29 -2.858479 2 C s 44 -2.858479 3 C s - 134 2.863467 9 O s 149 2.863467 10 O s + 4 4.904978 1 Fe s 89 -4.128360 6 C s + 104 -4.128360 7 C s 119 -4.128360 8 C s + 26 3.841759 1 Fe dzz 5 -3.331227 1 Fe s + 29 -2.857565 2 C s 44 -2.857565 3 C s + 134 2.863627 9 O s 149 2.863627 10 O s - Vector 134 Occ=0.000000D+00 E= 1.557610D+00 Symmetry=a1' - MO Center= -2.4D-14, -6.6D-14, 4.9D-14, r^2= 1.0D+01 + Vector 134 Occ=0.000000D+00 E= 1.557630D+00 Symmetry=a1' + MO Center= 1.7D-14, 1.5D-14, -6.3D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 6.432586 1 Fe dzz 29 -6.196582 2 C s - 44 -6.196582 3 C s 4 5.937620 1 Fe s - 5 -4.920317 1 Fe s 59 3.400771 4 O s - 74 3.400771 5 O s 21 1.416933 1 Fe dxx - 24 1.416933 1 Fe dyy 134 -1.352978 9 O s + 26 6.432974 1 Fe dzz 29 -6.196322 2 C s + 44 -6.196322 3 C s 4 5.939371 1 Fe s + 5 -4.921948 1 Fe s 59 3.400247 4 O s + 74 3.400247 5 O s 21 1.417769 1 Fe dxx + 24 1.417769 1 Fe dyy 134 -1.352829 9 O s - Vector 135 Occ=0.000000D+00 E= 1.700346D+00 Symmetry=a1' - MO Center= 2.2D-14, -4.7D-15, 3.8D-15, r^2= 9.3D+00 + Vector 135 Occ=0.000000D+00 E= 1.700363D+00 Symmetry=a1' + MO Center= 2.5D-14, 2.2D-14, 1.2D-13, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.012436 1 Fe s 4 -6.219283 1 Fe s - 21 -3.242325 1 Fe dxx 24 -3.242325 1 Fe dyy - 59 3.253255 4 O s 74 3.253255 5 O s - 29 -3.168910 2 C s 44 -3.168910 3 C s - 35 -1.991249 2 C pz 50 1.991249 3 C pz + 5 7.011508 1 Fe s 4 -6.218166 1 Fe s + 21 -3.242020 1 Fe dxx 24 -3.242020 1 Fe dyy + 59 3.253701 4 O s 74 3.253701 5 O s + 29 -3.169869 2 C s 44 -3.169869 3 C s + 35 -1.991333 2 C pz 50 1.991333 3 C pz - Vector 136 Occ=0.000000D+00 E= 1.757697D+00 Symmetry=a1" - MO Center= -9.9D-16, -4.5D-16, 4.2D-17, r^2= 8.9D+00 + Vector 136 Occ=0.000000D+00 E= 1.757696D+00 Symmetry=a1" + MO Center= -9.8D-16, -9.2D-16, -6.1D-17, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 0.950479 10 O dyz 173 -0.950479 11 O dxz @@ -4018,158 +4028,158 @@ case t19 --- Default DFT (energy) 98 -0.314818 6 C dxz 100 0.314818 6 C dyz 158 0.254680 10 O dxz 175 -0.254680 11 O dyz - Vector 137 Occ=0.000000D+00 E= 1.758212D+00 Symmetry=e' - MO Center= -5.1D-01, -3.7D-01, 3.0D-12, r^2= 8.2D+00 + Vector 137 Occ=0.000000D+00 E= 1.758211D+00 Symmetry=e' + MO Center= 5.6D-01, -3.0D-01, 6.6D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.507519 1 Fe dxx 24 -0.507519 1 Fe dyy - 66 0.424859 4 O dxx 69 -0.424859 4 O dyy - 81 0.424859 5 O dxx 84 -0.424859 5 O dyy - 161 0.424237 10 O dzz 176 -0.387025 11 O dzz - 159 -0.374879 10 O dyy 171 0.339511 11 O dxx + 22 0.817457 1 Fe dxy 67 0.684324 4 O dxy + 82 0.684324 5 O dxy 176 -0.431210 11 O dzz + 109 0.404936 7 C py 171 0.392891 11 O dxx + 37 -0.388518 2 C dxy 52 -0.388518 3 C dxy + 142 0.377958 9 O dxy 146 0.377207 9 O dzz - Vector 138 Occ=0.000000D+00 E= 1.758212D+00 Symmetry=e' - MO Center= 5.1D-01, 3.7D-01, -1.6D-17, r^2= 8.2D+00 + Vector 138 Occ=0.000000D+00 E= 1.758211D+00 Symmetry=e' + MO Center= -5.6D-01, 3.0D-01, 9.2D-16, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.015037 1 Fe dxy 67 0.849718 4 O dxy - 82 0.849718 5 O dxy 37 -0.482418 2 C dxy - 52 -0.482418 3 C dxy 142 0.469314 9 O dxy - 146 0.468382 9 O dzz 109 0.400762 7 C py - 123 0.376313 8 C px 97 -0.368636 6 C dxy + 22 0.607095 1 Fe dxy 67 0.508222 4 O dxy + 82 0.508222 5 O dxy 161 -0.466740 10 O dzz + 159 0.420789 10 O dyy 21 -0.408729 1 Fe dxx + 24 0.408729 1 Fe dyy 123 0.356302 8 C px + 66 -0.342162 4 O dxx 69 0.342162 4 O dyy - Vector 139 Occ=0.000000D+00 E= 1.758379D+00 Symmetry=e" - MO Center= -1.0D-02, 4.0D-04, -3.9D-12, r^2= 8.6D+00 + Vector 139 Occ=0.000000D+00 E= 1.758378D+00 Symmetry=e" + MO Center= -7.5D-04, -1.0D-02, 6.9D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.542208 4 O dxx 69 -0.542208 4 O dyy - 81 -0.542208 5 O dxx 84 0.542208 5 O dyy - 67 -0.473971 4 O dxy 82 0.473971 5 O dxy - 23 0.342328 1 Fe dxz 36 -0.279730 2 C dxx - 39 0.279730 2 C dyy 51 0.279730 3 C dxx + 66 0.554576 4 O dxx 69 -0.554576 4 O dyy + 81 -0.554576 5 O dxx 84 0.554576 5 O dyy + 67 0.412783 4 O dxy 82 -0.412783 5 O dxy + 25 -0.334321 1 Fe dyz 36 -0.286111 2 C dxx + 39 0.286111 2 C dyy 51 0.286111 3 C dxx - Vector 140 Occ=0.000000D+00 E= 1.758379D+00 Symmetry=e" - MO Center= 1.0D-02, -4.0D-04, 9.9D-13, r^2= 8.6D+00 + Vector 140 Occ=0.000000D+00 E= 1.758378D+00 Symmetry=e" + MO Center= 7.5D-04, 1.0D-02, 2.0D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.084417 4 O dxy 82 -1.084417 5 O dxy - 37 -0.559460 2 C dxy 52 0.559460 3 C dxy - 25 -0.342328 1 Fe dyz 66 0.236985 4 O dxx - 69 -0.236985 4 O dyy 81 -0.236985 5 O dxx - 84 0.236985 5 O dyy 95 0.218736 6 C pz + 67 1.109152 4 O dxy 82 -1.109152 5 O dxy + 37 -0.572222 2 C dxy 52 0.572222 3 C dxy + 23 -0.334321 1 Fe dxz 95 0.223726 6 C pz + 66 -0.206391 4 O dxx 69 0.206391 4 O dyy + 81 0.206391 5 O dxx 84 -0.206391 5 O dyy Vector 141 Occ=0.000000D+00 E= 1.769461D+00 Symmetry=e" - MO Center= -9.3D-01, -1.0D+00, 2.9D-15, r^2= 6.8D+00 + MO Center= 1.1D+00, -8.2D-01, 1.2D-15, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 173 1.161755 11 O dxz 160 1.128435 10 O dyz - 128 -0.619661 8 C dxz 115 -0.602372 7 C dyz - 23 0.509839 1 Fe dxz 25 0.484503 1 Fe dyz - 175 0.299244 11 O dyz 158 0.289204 10 O dxz - 95 -0.199864 6 C pz 130 -0.143660 8 C dyz + 173 1.242286 11 O dxz 145 -0.744026 9 O dyz + 143 0.721597 9 O dxz 23 0.701290 1 Fe dxz + 128 -0.655564 8 C dxz 100 0.409179 6 C dyz + 98 -0.367516 6 C dxz 175 0.341232 11 O dyz + 160 0.249533 10 O dyz 110 0.196497 7 C pz Vector 142 Occ=0.000000D+00 E= 1.769461D+00 Symmetry=e" - MO Center= 9.3D-01, 1.0D+00, -1.5D-16, r^2= 6.8D+00 + MO Center= -1.1D+00, 8.2D-01, -1.3D-17, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 0.965723 9 O dxz 145 -0.964846 9 O dyz - 160 -0.683021 10 O dyz 173 0.624668 11 O dxz - 25 -0.509839 1 Fe dyz 98 -0.512359 6 C dxz - 100 0.510730 6 C dyz 23 0.484503 1 Fe dxz - 115 0.354823 7 C dyz 128 -0.323686 8 C dxz + 160 1.295228 10 O dyz 25 0.701290 1 Fe dyz + 115 -0.684852 7 C dyz 143 -0.641852 9 O dxz + 145 0.615713 9 O dyz 173 0.443405 11 O dxz + 98 0.357496 6 C dxz 158 0.351707 10 O dxz + 100 -0.308940 6 C dyz 128 -0.242874 8 C dxz Vector 143 Occ=0.000000D+00 E= 1.779411D+00 Symmetry=e' - MO Center= -6.8D-03, 7.8D-01, 2.7D-16, r^2= 7.9D+00 + MO Center= -7.1D-01, -3.3D-01, -4.4D-16, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.718376 4 O dxy 82 0.718376 5 O dxy - 89 0.573364 6 C s 104 -0.494878 7 C s - 142 -0.452673 9 O dxy 146 -0.432096 9 O dzz - 134 -0.402708 9 O s 37 -0.392890 2 C dxy - 52 -0.392890 3 C dxy 159 -0.391960 10 O dyy + 104 0.583898 7 C s 119 -0.476940 8 C s + 159 0.468079 10 O dyy 161 -0.440025 10 O dzz + 149 -0.410102 10 O s 66 0.383673 4 O dxx + 69 -0.383673 4 O dyy 81 0.383673 5 O dxx + 84 -0.383673 5 O dyy 171 -0.384256 11 O dxx Vector 144 Occ=0.000000D+00 E= 1.779411D+00 Symmetry=e' - MO Center= 6.8D-03, -7.8D-01, -1.1D-13, r^2= 7.9D+00 + MO Center= 7.1D-01, 3.3D-01, 5.0D-16, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 0.616749 8 C s 171 0.493170 11 O dxx - 176 -0.464793 11 O dzz 164 -0.433180 11 O s - 104 -0.376346 7 C s 66 -0.359188 4 O dxx - 69 0.359188 4 O dyy 81 -0.359188 5 O dxx - 84 0.359188 5 O dyy 131 0.336487 8 C dzz + 67 0.767346 4 O dxy 82 0.767346 5 O dxy + 89 0.612475 6 C s 142 -0.483538 9 O dxy + 146 -0.461561 9 O dzz 134 -0.430173 9 O s + 37 -0.419673 2 C dxy 52 -0.419673 3 C dxy + 119 -0.398865 8 C s 101 0.334144 6 C dzz - Vector 145 Occ=0.000000D+00 E= 1.793766D+00 Symmetry=a1' - MO Center= 1.1D-14, 4.2D-14, -2.8D-15, r^2= 8.5D+00 + Vector 145 Occ=0.000000D+00 E= 1.793768D+00 Symmetry=a1' + MO Center= -1.5D-15, 1.8D-16, -2.8D-15, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.644493 2 C s 44 1.644493 3 C s - 26 -1.133764 1 Fe dzz 59 -1.047164 4 O s - 74 -1.047164 5 O s 146 0.475278 9 O dzz - 161 0.475278 10 O dzz 176 0.475278 11 O dzz - 58 -0.439800 4 O s 73 -0.439800 5 O s + 29 1.644923 2 C s 44 1.644923 3 C s + 26 -1.134005 1 Fe dzz 59 -1.047487 4 O s + 74 -1.047487 5 O s 146 0.475274 9 O dzz + 161 0.475274 10 O dzz 176 0.475274 11 O dzz + 58 -0.439895 4 O s 73 -0.439895 5 O s Vector 146 Occ=0.000000D+00 E= 1.993012D+00 Symmetry=e' - MO Center= -6.4D-01, 6.0D-01, 2.0D-17, r^2= 4.6D+00 + MO Center= -8.1D-01, -3.4D-01, 8.4D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.299244 7 C s 12 1.989533 1 Fe px - 89 -1.654955 6 C s 97 -1.127460 6 C dxy - 108 1.016009 7 C px 148 0.941360 10 O s - 111 0.805042 7 C dxx 149 0.805049 10 O s - 112 -0.780802 7 C dxy 22 0.764914 1 Fe dxy + 104 2.244854 7 C s 119 -1.786248 8 C s + 12 1.652392 1 Fe px 13 -1.108381 1 Fe py + 108 0.976858 7 C px 148 0.919103 10 O s + 111 0.784422 7 C dxx 149 0.786019 10 O s + 112 -0.767817 7 C dxy 124 -0.766530 8 C py Vector 147 Occ=0.000000D+00 E= 1.993012D+00 Symmetry=e' - MO Center= 6.4D-01, -6.0D-01, 1.4D-14, r^2= 4.6D+00 + MO Center= 8.1D-01, 3.4D-01, -3.7D-17, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.282958 8 C s 13 1.989533 1 Fe py - 89 -1.699449 6 C s 97 -1.157772 6 C dxy - 124 1.009547 8 C py 163 0.934692 11 O s - 129 0.799417 8 C dyy 164 0.799346 11 O s - 22 0.785479 1 Fe dxy 127 -0.775005 8 C dxy + 89 2.327358 6 C s 13 -1.652392 1 Fe py + 97 1.585552 6 C dxy 119 -1.560843 8 C s + 12 -1.108381 1 Fe px 22 -1.075689 1 Fe dxy + 133 0.952882 9 O s 134 0.814907 9 O s + 104 -0.766514 7 C s 94 -0.762158 6 C py - Vector 148 Occ=0.000000D+00 E= 1.996027D+00 Symmetry=a2" - MO Center= 2.6D-16, 5.4D-16, -1.3D-13, r^2= 5.5D+00 + Vector 148 Occ=0.000000D+00 E= 1.996025D+00 Symmetry=a2" + MO Center= 5.8D-16, 7.8D-16, 6.2D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.732932 1 Fe pz 29 -3.131806 2 C s - 44 3.131806 3 C s 35 1.520828 2 C pz - 50 1.520828 3 C pz 41 -0.825756 2 C dzz - 56 0.825756 3 C dzz 58 -0.818232 4 O s - 73 0.818232 5 O s 59 -0.677985 4 O s + 14 3.732931 1 Fe pz 29 -3.131821 2 C s + 44 3.131821 3 C s 35 1.520819 2 C pz + 50 1.520819 3 C pz 41 -0.825755 2 C dzz + 56 0.825755 3 C dzz 58 -0.818221 4 O s + 73 0.818221 5 O s 59 -0.677969 4 O s - Vector 149 Occ=0.000000D+00 E= 2.024015D+00 Symmetry=a1' - MO Center= 1.8D-13, 8.8D-14, 4.0D-14, r^2= 4.8D+00 + Vector 149 Occ=0.000000D+00 E= 2.024013D+00 Symmetry=a1' + MO Center= -2.2D-15, -2.0D-15, -6.3D-13, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.127808 2 C s 44 2.127808 3 C s - 26 -1.020457 1 Fe dzz 89 -0.897145 6 C s - 104 -0.897145 7 C s 119 -0.897145 8 C s - 97 -0.707067 6 C dxy 41 0.696898 2 C dzz - 56 0.696898 3 C dzz 58 0.583993 4 O s + 29 2.127757 2 C s 44 2.127757 3 C s + 26 -1.020416 1 Fe dzz 89 -0.897171 6 C s + 104 -0.897171 7 C s 119 -0.897171 8 C s + 97 -0.707073 6 C dxy 41 0.696895 2 C dzz + 56 0.696895 3 C dzz 58 0.584000 4 O s Vector 150 Occ=0.000000D+00 E= 2.240291D+00 Symmetry=e" - MO Center= -5.4D-01, -4.3D-01, -2.0D-15, r^2= 8.2D+00 + MO Center= -6.8D-01, -1.0D-01, -5.6D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 158 1.067210 10 O dxz 175 -1.000120 11 O dyz - 68 0.798255 4 O dxz 83 0.798255 5 O dxz - 113 0.775000 7 C dxz 130 -0.727111 8 C dyz - 70 -0.713759 4 O dyz 85 -0.713759 5 O dyz - 38 0.581257 2 C dxz 53 0.581257 3 C dxz + 158 1.171062 10 O dxz 68 0.955417 4 O dxz + 83 0.955417 5 O dxz 113 0.848490 7 C dxz + 175 -0.796420 11 O dyz 38 0.695697 2 C dxz + 53 0.695697 3 C dxz 130 -0.581072 8 C dyz + 70 -0.483576 4 O dyz 85 -0.483576 5 O dyz Vector 151 Occ=0.000000D+00 E= 2.240291D+00 Symmetry=e" - MO Center= 5.4D-01, 4.3D-01, 1.3D-15, r^2= 8.2D+00 + MO Center= 6.8D-01, 1.0D-01, -3.4D-14, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 0.874571 9 O dxz 145 0.875493 9 O dyz - 70 0.798255 4 O dyz 85 0.798255 5 O dyz - 68 0.713759 4 O dxz 83 0.713759 5 O dxz - 175 0.658036 11 O dyz 98 0.633663 6 C dxz - 100 0.632300 6 C dyz 40 0.581257 2 C dyz + 70 0.955417 4 O dyz 85 0.955417 5 O dyz + 175 0.893846 11 O dyz 145 0.835343 9 O dyz + 143 0.830197 9 O dxz 40 0.695697 2 C dyz + 55 0.695697 3 C dyz 130 0.642152 8 C dyz + 98 0.606213 6 C dxz 100 0.598607 6 C dyz Vector 152 Occ=0.000000D+00 E= 2.258892D+00 Symmetry=a2' - MO Center= -3.4D-15, 1.3D-15, 1.0D-16, r^2= 8.7D+00 + MO Center= -3.1D-16, 3.3D-15, 1.1D-21, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 1.069031 10 O dxy 172 -1.069031 11 O dxy @@ -4179,244 +4189,244 @@ case t19 --- Default DFT (energy) 154 0.352109 10 O py 168 -0.352109 11 O px Vector 153 Occ=0.000000D+00 E= 2.267799D+00 Symmetry=e' - MO Center= -1.8D-01, 1.6D-01, -7.8D-17, r^2= 8.4D+00 + MO Center= -1.1D-01, 2.1D-01, 1.8D-14, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 1.365150 4 O dyz 85 -1.365150 5 O dyz - 40 1.051953 2 C dyz 55 -1.051953 3 C dyz - 157 0.617058 10 O dxy 112 0.421882 7 C dxy - 64 -0.385993 4 O py 79 -0.385993 5 O py - 109 -0.296418 7 C py 31 0.290131 2 C py + 70 1.349545 4 O dyz 85 -1.349545 5 O dyz + 40 1.039929 2 C dyz 55 -1.039929 3 C dyz + 157 0.577836 10 O dxy 112 0.396155 7 C dxy + 64 -0.381581 4 O py 79 -0.381581 5 O py + 144 -0.297411 9 O dyy 141 0.295761 9 O dxx Vector 154 Occ=0.000000D+00 E= 2.267799D+00 Symmetry=e' - MO Center= 1.8D-01, -1.6D-01, -7.6D-15, r^2= 8.4D+00 + MO Center= 1.1D-01, -2.1D-01, 1.0D-14, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 1.365150 4 O dxz 83 -1.365150 5 O dxz - 38 1.051953 2 C dxz 53 -1.051953 3 C dxz - 172 0.606221 11 O dxy 127 0.414840 8 C dxy - 63 -0.385993 4 O px 78 -0.385993 5 O px - 123 -0.293602 8 C px 30 0.290131 2 C px + 68 1.349545 4 O dxz 83 -1.349545 5 O dxz + 38 1.039929 2 C dxz 53 -1.039929 3 C dxz + 172 0.631448 11 O dxy 127 0.430993 8 C dxy + 63 -0.381581 4 O px 78 -0.381581 5 O px + 123 -0.298595 8 C px 30 0.286814 2 C px - Vector 155 Occ=0.000000D+00 E= 2.313841D+00 Symmetry=a2" - MO Center= 6.7D-17, 5.9D-16, -5.3D-16, r^2= 8.4D+00 + Vector 155 Occ=0.000000D+00 E= 2.313840D+00 Symmetry=a2" + MO Center= 2.0D-14, 4.0D-14, -6.1D-16, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.601979 1 Fe pz 29 -1.378828 2 C s - 44 1.378828 3 C s 158 -1.141064 10 O dxz - 175 -1.141064 11 O dyz 113 -0.974406 7 C dxz - 130 -0.974406 8 C dyz 143 0.835317 9 O dxz - 145 0.835317 9 O dyz 98 0.713315 6 C dxz + 14 1.601981 1 Fe pz 29 -1.378829 2 C s + 44 1.378829 3 C s 158 -1.141064 10 O dxz + 175 -1.141064 11 O dyz 113 -0.974407 7 C dxz + 130 -0.974407 8 C dyz 143 0.835317 9 O dxz + 145 0.835317 9 O dyz 98 0.713316 6 C dxz - Vector 156 Occ=0.000000D+00 E= 2.324499D+00 Symmetry=e" - MO Center= -5.7D-01, 3.2D-01, -9.0D-15, r^2= 7.9D+00 + Vector 156 Occ=0.000000D+00 E= 2.324498D+00 Symmetry=e" + MO Center= -6.5D-01, -1.2D-01, 3.1D-16, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 158 1.177266 10 O dxz 68 -1.066756 4 O dxz - 83 -1.066756 5 O dxz 113 0.932040 7 C dxz - 38 -0.804126 2 C dxz 53 -0.804126 3 C dxz - 23 0.758729 1 Fe dxz 33 -0.671927 2 C px - 48 0.671927 3 C px 145 0.526949 9 O dyz + 158 1.156949 10 O dxz 68 -0.951573 4 O dxz + 83 -0.951573 5 O dxz 113 0.915872 7 C dxz + 175 -0.808404 11 O dyz 38 -0.717301 2 C dxz + 53 -0.717301 3 C dxz 23 0.676806 1 Fe dxz + 130 -0.639816 8 C dyz 33 -0.599377 2 C px - Vector 157 Occ=0.000000D+00 E= 2.324499D+00 Symmetry=e" - MO Center= 5.7D-01, -3.2D-01, -2.2D-14, r^2= 7.9D+00 + Vector 157 Occ=0.000000D+00 E= 2.324498D+00 Symmetry=e" + MO Center= 6.5D-01, 1.2D-01, -3.7D-14, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 -1.093664 11 O dyz 70 1.066756 4 O dyz - 85 1.066756 5 O dyz 130 -0.865917 8 C dyz - 40 0.804126 2 C dyz 55 0.804126 3 C dyz - 25 -0.758729 1 Fe dyz 143 -0.693316 9 O dxz - 145 -0.690677 9 O dyz 34 0.671927 2 C py + 70 0.951573 4 O dyz 85 0.951573 5 O dyz + 175 -0.868786 11 O dyz 143 -0.830975 9 O dxz + 145 -0.829691 9 O dyz 40 0.717301 2 C dyz + 55 0.717301 3 C dyz 130 -0.687957 8 C dyz + 25 -0.676806 1 Fe dyz 98 -0.657668 6 C dxz Vector 158 Occ=0.000000D+00 E= 2.360379D+00 Symmetry=e' - MO Center= -3.3D-01, 7.3D-01, -5.0D-15, r^2= 7.7D+00 + MO Center= -6.6D-01, 4.5D-01, 4.0D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.429121 8 C s 22 1.531721 1 Fe dxy - 13 1.514343 1 Fe py 89 -1.384771 6 C s - 21 1.109111 1 Fe dxx 24 -1.109111 1 Fe dyy - 157 -1.076432 10 O dxy 104 -1.044350 7 C s - 112 -0.963403 7 C dxy 109 0.894758 7 C py + 119 2.282038 8 C s 22 2.081474 1 Fe dxy + 89 -1.881791 6 C s 13 1.532322 1 Fe py + 157 -1.241371 10 O dxy 112 -1.075580 7 C dxy + 109 0.941954 7 C py 21 0.856474 1 Fe dxx + 24 -0.856474 1 Fe dyy 94 0.677761 6 C py Vector 159 Occ=0.000000D+00 E= 2.360379D+00 Symmetry=e' - MO Center= 3.3D-01, -7.3D-01, 1.4D-15, r^2= 7.7D+00 + MO Center= 6.6D-01, -4.5D-01, 4.4D-15, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.218222 1 Fe dxy 104 2.201952 7 C s - 89 -2.005410 6 C s 12 1.514343 1 Fe px - 172 -1.272940 11 O dxy 127 -1.093508 8 C dxy - 123 0.942004 8 C px 21 -0.765861 1 Fe dxx - 24 0.765861 1 Fe dyy 157 -0.751753 10 O dxy + 104 2.403988 7 C s 22 1.712947 1 Fe dxy + 89 -1.548618 6 C s 12 1.532322 1 Fe px + 172 -1.135884 11 O dxy 21 -1.040737 1 Fe dxx + 24 1.040737 1 Fe dyy 127 -1.005735 8 C dxy + 123 0.916591 8 C px 119 -0.855370 8 C s - Vector 160 Occ=0.000000D+00 E= 2.432294D+00 Symmetry=a1' - MO Center= 2.8D-13, 1.2D-13, 4.0D-15, r^2= 9.3D+00 + Vector 160 Occ=0.000000D+00 E= 2.432295D+00 Symmetry=a1' + MO Center= 1.5D-14, 7.1D-15, 3.3D-15, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 8.677177 1 Fe s 5 -4.347011 1 Fe s - 26 2.449850 1 Fe dzz 3 -2.157107 1 Fe s - 29 -2.100424 2 C s 44 -2.100424 3 C s - 89 -1.927316 6 C s 104 -1.927316 7 C s - 119 -1.927316 8 C s 21 1.830901 1 Fe dxx + 4 8.677915 1 Fe s 5 -4.347336 1 Fe s + 26 2.450117 1 Fe dzz 3 -2.157281 1 Fe s + 29 -2.100664 2 C s 44 -2.100664 3 C s + 89 -1.927496 6 C s 104 -1.927496 7 C s + 119 -1.927496 8 C s 21 1.831025 1 Fe dxx Vector 161 Occ=0.000000D+00 E= 2.468719D+00 Symmetry=a1' - MO Center= 2.3D-13, -7.1D-11, 1.0D-12, r^2= 8.0D+00 + MO Center= 1.3D-14, 2.0D-14, 1.8D-14, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 8.275294 1 Fe s 5 -4.054198 1 Fe s - 26 3.386217 1 Fe dzz 29 -2.799177 2 C s - 44 -2.799177 3 C s 3 -2.018328 1 Fe s - 89 -1.847321 6 C s 104 -1.847321 7 C s - 119 -1.847321 8 C s 21 1.486169 1 Fe dxx + 4 8.274727 1 Fe s 5 -4.053894 1 Fe s + 26 3.386016 1 Fe dzz 29 -2.799014 2 C s + 44 -2.799014 3 C s 3 -2.018188 1 Fe s + 89 -1.847198 6 C s 104 -1.847198 7 C s + 119 -1.847198 8 C s 21 1.486047 1 Fe dxx - Vector 162 Occ=0.000000D+00 E= 2.468939D+00 Symmetry=e' - MO Center= 1.2D+00, 1.7D-01, 1.9D-14, r^2= 8.1D+00 + Vector 162 Occ=0.000000D+00 E= 2.468933D+00 Symmetry=e' + MO Center= -1.2D+00, -2.7D-01, -1.4D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 1.949435 9 O s 164 -1.540935 11 O s - 89 -1.485446 6 C s 142 1.406103 9 O dxy - 119 1.174174 8 C s 22 1.060993 1 Fe dxy - 13 1.029272 1 Fe py 97 -0.852416 6 C dxy - 121 -0.799150 8 C py 169 -0.779950 11 O py + 149 1.995282 10 O s 104 -1.520343 7 C s + 164 -1.427671 11 O s 119 1.087842 8 C s + 105 1.049317 7 C px 111 -1.021443 7 C dxx + 12 -1.005773 1 Fe px 153 0.971901 10 O px + 156 0.823357 10 O dxx 157 -0.804457 10 O dxy - Vector 163 Occ=0.000000D+00 E= 2.468939D+00 Symmetry=e' - MO Center= -1.2D+00, -1.7D-01, -2.4D-17, r^2= 8.1D+00 + Vector 163 Occ=0.000000D+00 E= 2.468933D+00 Symmetry=e' + MO Center= 1.2D+00, 2.7D-01, 1.6D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 2.015166 10 O s 104 -1.535532 7 C s - 164 -1.361354 11 O s 105 1.059166 7 C px - 119 1.037336 8 C s 12 -1.029272 1 Fe px - 111 -1.026676 7 C dxx 153 0.983146 10 O px - 156 0.836138 10 O dxx 157 -0.796575 10 O dxy + 134 1.976243 9 O s 89 -1.505836 6 C s + 164 -1.479686 11 O s 142 1.425458 9 O dxy + 119 1.127475 8 C s 22 1.075526 1 Fe dxy + 13 1.005773 1 Fe py 97 -0.864139 6 C dxy + 90 -0.768479 6 C px 121 -0.766621 8 C py - Vector 164 Occ=0.000000D+00 E= 2.497788D+00 Symmetry=a2" - MO Center= 6.6D-16, 1.2D-15, -7.6D-13, r^2= 9.4D+00 + Vector 164 Occ=0.000000D+00 E= 2.497781D+00 Symmetry=a2" + MO Center= 1.4D-15, 2.8D-15, -1.4D-13, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.479613 1 Fe pz 29 -1.956915 2 C s - 44 1.956915 3 C s 59 1.734725 4 O s - 74 -1.734725 5 O s 65 -1.061953 4 O pz - 80 -1.061953 5 O pz 41 -1.014700 2 C dzz - 56 1.014700 3 C dzz 32 -0.967020 2 C pz + 14 2.479620 1 Fe pz 29 -1.956920 2 C s + 44 1.956920 3 C s 59 1.734724 4 O s + 74 -1.734724 5 O s 65 -1.061952 4 O pz + 80 -1.061952 5 O pz 41 -1.014693 2 C dzz + 56 1.014693 3 C dzz 32 -0.967017 2 C pz - Vector 165 Occ=0.000000D+00 E= 2.578461D+00 Symmetry=a1' - MO Center= -7.0D-15, -4.4D-15, -2.1D-13, r^2= 8.4D+00 + Vector 165 Occ=0.000000D+00 E= 2.578465D+00 Symmetry=a1' + MO Center= 4.0D-14, 1.1D-13, 1.8D-13, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.954333 1 Fe s 29 -1.728605 2 C s - 44 -1.728605 3 C s 89 -1.625366 6 C s - 104 -1.625366 7 C s 119 -1.625366 8 C s - 5 -1.432172 1 Fe s 3 -1.398153 1 Fe s - 59 0.872069 4 O s 74 0.872069 5 O s + 4 5.954075 1 Fe s 29 -1.728595 2 C s + 44 -1.728595 3 C s 89 -1.625320 6 C s + 104 -1.625320 7 C s 119 -1.625320 8 C s + 5 -1.432021 1 Fe s 3 -1.398087 1 Fe s + 59 0.872092 4 O s 74 0.872092 5 O s - Vector 166 Occ=0.000000D+00 E= 2.873677D+00 Symmetry=e' - MO Center= -9.0D-01, 3.8D-01, 1.2D-16, r^2= 4.3D+00 + Vector 166 Occ=0.000000D+00 E= 2.873676D+00 Symmetry=e' + MO Center= -4.7D-01, 8.6D-01, -1.5D-17, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.886946 7 C s 89 -1.610000 6 C s - 103 1.334000 7 C s 111 -1.288783 7 C dxx - 119 -1.276947 8 C s 114 -1.215107 7 C dyy - 116 -1.175196 7 C dzz 108 1.148276 7 C px - 12 0.988707 1 Fe px 88 -0.743949 6 C s + 104 2.658547 7 C s 89 -2.318026 6 C s + 103 1.228464 7 C s 111 -1.193253 7 C dxx + 114 -1.112555 7 C dyy 116 -1.082225 7 C dzz + 88 -1.071115 6 C s 108 1.052812 7 C px + 96 1.028296 6 C dxx 12 0.997453 1 Fe px - Vector 167 Occ=0.000000D+00 E= 2.873677D+00 Symmetry=e' - MO Center= 9.0D-01, -3.8D-01, -3.4D-16, r^2= 4.3D+00 + Vector 167 Occ=0.000000D+00 E= 2.873676D+00 Symmetry=e' + MO Center= 4.7D-01, -8.6D-01, 3.9D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 -2.596313 8 C s 89 2.404025 6 C s - 118 -1.199704 8 C s 129 1.166392 8 C dyy - 88 1.110852 6 C s 126 1.085428 8 C dxx - 99 -1.063967 6 C dyy 131 1.056888 8 C dzz - 124 -1.027387 8 C py 96 -1.021078 6 C dxx + 119 2.873226 8 C s 89 -1.731513 6 C s + 118 1.327663 8 C s 129 -1.283659 8 C dyy + 126 -1.208344 8 C dxx 131 -1.169615 8 C dzz + 104 -1.141713 7 C s 124 1.142108 8 C py + 13 0.997453 1 Fe py 88 -0.800099 6 C s - Vector 168 Occ=0.000000D+00 E= 2.905046D+00 Symmetry=a2" - MO Center= -5.1D-16, -4.0D-16, 1.5D-14, r^2= 5.3D+00 + Vector 168 Occ=0.000000D+00 E= 2.905045D+00 Symmetry=a2" + MO Center= -8.1D-17, -5.5D-16, -3.1D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.673981 2 C s 44 -3.673981 3 C s - 14 -1.826229 1 Fe pz 35 -1.204743 2 C pz - 50 -1.204743 3 C pz 36 -1.111774 2 C dxx + 29 3.673970 2 C s 44 -3.673970 3 C s + 14 -1.826215 1 Fe pz 35 -1.204739 2 C pz + 50 -1.204739 3 C pz 36 -1.111774 2 C dxx 39 -1.111774 2 C dyy 51 1.111774 3 C dxx - 54 1.111774 3 C dyy 41 -1.071520 2 C dzz + 54 1.111774 3 C dyy 41 -1.071527 2 C dzz Vector 169 Occ=0.000000D+00 E= 3.088265D+00 Symmetry=a1' - MO Center= 3.8D-14, 1.7D-13, 1.2D-14, r^2= 5.7D+00 + MO Center= -6.1D-14, 5.7D-14, 3.3D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.035891 1 Fe s 89 -4.366217 6 C s - 104 -4.366217 7 C s 119 -4.366217 8 C s - 5 -3.224015 1 Fe s 29 3.130248 2 C s - 44 3.130248 3 C s 21 2.340886 1 Fe dxx - 24 2.340886 1 Fe dyy 108 -1.561863 7 C px + 4 5.035910 1 Fe s 89 -4.366231 6 C s + 104 -4.366231 7 C s 119 -4.366231 8 C s + 5 -3.224028 1 Fe s 29 3.130205 2 C s + 44 3.130205 3 C s 21 2.340895 1 Fe dxx + 24 2.340895 1 Fe dyy 108 -1.561863 7 C px - Vector 170 Occ=0.000000D+00 E= 3.293264D+00 Symmetry=a1' - MO Center= 3.2D-14, 1.4D-13, 2.3D-14, r^2= 5.7D+00 + Vector 170 Occ=0.000000D+00 E= 3.293262D+00 Symmetry=a1' + MO Center= 1.1D-13, 6.7D-14, 5.8D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.244200 1 Fe s 5 -6.869758 1 Fe s - 26 6.651797 1 Fe dzz 29 -6.417691 2 C s - 44 -6.417691 3 C s 89 -3.356083 6 C s - 104 -3.356083 7 C s 119 -3.356083 8 C s - 21 3.277853 1 Fe dxx 24 3.277853 1 Fe dyy + 4 9.244115 1 Fe s 5 -6.869689 1 Fe s + 26 6.651771 1 Fe dzz 29 -6.417691 2 C s + 44 -6.417691 3 C s 89 -3.356047 6 C s + 104 -3.356047 7 C s 119 -3.356047 8 C s + 21 3.277820 1 Fe dxx 24 3.277820 1 Fe dyy - Vector 171 Occ=0.000000D+00 E= 4.004409D+00 Symmetry=e' - MO Center= 1.5D+00, -2.3D-01, 4.6D-18, r^2= 8.2D+00 + Vector 171 Occ=0.000000D+00 E= 4.004432D+00 Symmetry=e' + MO Center= 1.5D+00, 5.9D-02, 3.7D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 4.702816 9 O s 164 -4.417093 11 O s - 141 -1.491196 9 O dxx 144 -1.471424 9 O dyy - 146 -1.439952 9 O dzz 174 1.416317 11 O dyy - 171 1.366307 11 O dxx 176 1.352467 11 O dzz - 124 -1.179432 8 C py 93 -1.049334 6 C px + 134 4.909639 9 O s 164 -4.121017 11 O s + 141 -1.554423 9 O dxx 144 -1.538477 9 O dyy + 146 -1.503273 9 O dzz 174 1.320129 11 O dyy + 171 1.275968 11 O dxx 176 1.261806 11 O dzz + 124 -1.091429 8 C py 93 -1.072520 6 C px - Vector 172 Occ=0.000000D+00 E= 4.004409D+00 Symmetry=e' - MO Center= -1.5D+00, 2.3D-01, 3.7D-18, r^2= 8.2D+00 + Vector 172 Occ=0.000000D+00 E= 4.004432D+00 Symmetry=e' + MO Center= -1.5D+00, -5.9D-02, 3.9D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 5.265382 10 O s 164 -2.880134 11 O s - 134 -2.385247 9 O s 156 -1.696023 10 O dxx - 159 -1.620995 10 O dyy 161 -1.612204 10 O dzz - 108 1.461154 7 C px 104 -1.140571 7 C s - 174 0.936545 11 O dyy 171 0.877845 11 O dxx + 149 5.213852 10 O s 164 -3.289892 11 O s + 134 -1.923959 9 O s 156 -1.680466 10 O dxx + 159 -1.604078 10 O dyy 161 -1.596419 10 O dzz + 108 1.454367 7 C px 104 -1.129412 7 C s + 174 1.067866 11 O dyy 171 1.004650 11 O dxx - Vector 173 Occ=0.000000D+00 E= 4.033167D+00 Symmetry=a2" - MO Center= -5.0D-17, -1.5D-17, 8.5D-15, r^2= 1.0D+01 + Vector 173 Occ=0.000000D+00 E= 4.033120D+00 Symmetry=a2" + MO Center= 2.2D-17, 1.4D-16, 3.4D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 4.723839 4 O s 74 -4.723839 5 O s - 71 -1.477718 4 O dzz 86 1.477718 5 O dzz - 29 -1.460203 2 C s 44 1.460203 3 C s - 66 -1.434733 4 O dxx 69 -1.434733 4 O dyy - 81 1.434733 5 O dxx 84 1.434733 5 O dyy + 59 4.723753 4 O s 74 -4.723753 5 O s + 71 -1.477722 4 O dzz 86 1.477722 5 O dzz + 29 -1.460127 2 C s 44 1.460127 3 C s + 66 -1.434722 4 O dxx 69 -1.434722 4 O dyy + 81 1.434722 5 O dxx 84 1.434722 5 O dyy - Vector 174 Occ=0.000000D+00 E= 4.113195D+00 Symmetry=a1' - MO Center= -3.0D-14, -1.1D-13, -1.9D-16, r^2= 9.2D+00 + Vector 174 Occ=0.000000D+00 E= 4.113155D+00 Symmetry=a1' + MO Center= -9.0D-15, -1.2D-14, -6.9D-15, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.656849 1 Fe s 3 -4.347258 1 Fe s - 5 -3.735741 1 Fe s 134 -3.556618 9 O s - 149 -3.556618 10 O s 164 -3.556618 11 O s - 108 -2.131285 7 C px 124 -2.131285 8 C py - 93 1.560209 6 C px 94 1.560209 6 C py + 4 9.655822 1 Fe s 3 -4.346565 1 Fe s + 5 -3.735572 1 Fe s 134 -3.556938 9 O s + 149 -3.556938 10 O s 164 -3.556938 11 O s + 108 -2.131181 7 C px 124 -2.131181 8 C py + 93 1.560133 6 C px 94 1.560133 6 C py - Vector 175 Occ=0.000000D+00 E= 4.232996D+00 Symmetry=a1' - MO Center= -3.4D-14, -9.9D-14, 4.0D-14, r^2= 1.0D+01 + Vector 175 Occ=0.000000D+00 E= 4.233045D+00 Symmetry=a1' + MO Center= 5.9D-14, -2.4D-14, -1.0D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 5.171739 4 O s 74 5.171739 5 O s - 4 -3.867735 1 Fe s 29 -3.562668 2 C s - 44 -3.562668 3 C s 3 2.402883 1 Fe s - 26 2.386528 1 Fe dzz 89 1.799122 6 C s - 104 1.799122 7 C s 119 1.799122 8 C s + 59 5.171994 4 O s 74 5.171994 5 O s + 4 -3.870154 1 Fe s 29 -3.562545 2 C s + 44 -3.562545 3 C s 3 2.404230 1 Fe s + 26 2.386401 1 Fe dzz 89 1.799449 6 C s + 104 1.799449 7 C s 119 1.799449 8 C s - Vector 176 Occ=0.000000D+00 E= 5.040718D+00 Symmetry=a1' - MO Center= -1.7D-15, -2.5D-15, -4.0D-15, r^2= 5.6D+00 + Vector 176 Occ=0.000000D+00 E= 5.040722D+00 Symmetry=a1' + MO Center= 1.3D-14, -1.7D-14, -1.2D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.634008 1 Fe s 4 -5.724277 1 Fe s - 20 -4.466505 1 Fe dzz 15 -4.428612 1 Fe dxx - 18 -4.428612 1 Fe dyy 5 -3.632566 1 Fe s - 59 -3.007849 4 O s 74 -3.007849 5 O s - 29 2.975314 2 C s 44 2.975314 3 C s + 3 7.633978 1 Fe s 4 -5.724303 1 Fe s + 20 -4.466481 1 Fe dzz 15 -4.428586 1 Fe dxx + 18 -4.428586 1 Fe dyy 5 -3.632524 1 Fe s + 59 -3.008124 4 O s 74 -3.008124 5 O s + 29 2.975572 2 C s 44 2.975572 3 C s center of mass @@ -4434,21 +4444,21 @@ case t19 --- Default DFT (energy) L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -48.000000 -48.000000 96.000000 + 0 0 0 0 0.000000 -48.000000 -48.000000 96.000000 - 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -53.005525 -270.345841 -270.345841 487.686157 + 2 2 0 0 -53.005553 -270.345855 -270.345855 487.686157 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 -53.005525 -270.345841 -270.345841 487.686157 + 2 0 2 0 -53.005553 -270.345855 -270.345855 487.686157 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -51.888957 -345.994665 -345.994665 640.100373 + 2 0 0 2 -51.889095 -345.994734 -345.994734 640.100373 - Task times cpu: 4.6s wall: 4.6s + Task times cpu: 8.4s wall: 8.4s NWChem Input Module @@ -4489,6 +4499,8 @@ case t19 --- Default DFT (energy) Caching 1-el integrals Rotation of axis + itol2e modified to match energy + convergence criterion. General Information ------------------- @@ -4507,7 +4519,7 @@ case t19 --- Default DFT (energy) A Charge density fitting basis will be used. CD basis - number of functions: 395 number of shells: 150 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -4548,11 +4560,11 @@ case t19 --- Default DFT (energy) Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : @@ -4583,52 +4595,54 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 51 e' 52 e' 53 a1' 54 a2" 55 a2' 56 e' 57 e' 58 e" - Time after variat. SCF: 10.6 + Time after variat. SCF: 16.6 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 12235520. - This is reduced with Schwarz screening to: 5806895. - Incore requires a per proc buffer size of: 2251106. + This is reduced with Schwarz screening to: 6233100. + Incore requires a per proc buffer size of: 6233101. Minimum dble words available (all nodes) is: 70822092 - This is reduced (for later use) to: 69998773 - proc 0 Suggested buffer size is: 2251106 - Max Suggested buffer size is: 2251106 + This is reduced (for later use) to: 69709663 + proc 0 Suggested buffer size is: 6233101 + Max Suggested buffer size is: 6233101 no. integral batches is: 1000 - 2.251 MW buffer allocated for incore 3-center + 6.233 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 10.8 + Time prior to 1st pass: 17.0 Grid_pts file = ./dft_feco5.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 337750284 + Max. records in memory = 67 Max. recs in file = ********* Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 18.34 18344843 - Stack Space remaining (MW): 49.94 49942436 + Heap Space remaining (MW): 17.80 17804131 + Stack Space remaining (MW): 45.96 45960436 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1830.5019793247 -2.63D+03 6.37D-04 2.13D-03 11.6 - d= 0,ls=0.0,diis 2 -1830.5020769609 -9.76D-05 5.25D-04 1.77D-03 12.2 - d= 0,ls=0.0,diis 3 -1830.5016645751 4.12D-04 6.55D-04 7.42D-03 12.8 - d= 0,ls=0.0,diis 4 -1830.5017739517 -1.09D-04 3.53D-04 6.12D-03 13.3 - d= 0,ls=0.0,diis 5 -1830.5022079715 -4.34D-04 6.60D-05 3.85D-04 14.0 - d= 0,ls=0.0,diis 6 -1830.5022447526 -3.68D-05 4.48D-06 6.67D-07 14.6 - d= 0,ls=0.0,diis 7 -1830.5022447588 -6.19D-09 2.44D-06 5.01D-07 15.2 + d= 0,ls=0.0,diis 1 -1830.5019789321 -2.63D+03 6.37D-04 2.13D-03 17.7 + d= 0,ls=0.0,diis 2 -1830.5020765359 -9.76D-05 5.27D-04 1.77D-03 18.5 + d= 0,ls=0.0,diis 3 -1830.5016583326 4.18D-04 6.55D-04 7.49D-03 19.2 + d= 0,ls=0.0,diis 4 -1830.5017771779 -1.19D-04 3.51D-04 6.07D-03 19.9 + d= 0,ls=0.0,diis 5 -1830.5022075960 -4.30D-04 6.59D-05 3.84D-04 20.6 + d= 0,ls=0.0,diis 6 -1830.5022443052 -3.67D-05 4.48D-06 6.68D-07 21.2 + d= 0,ls=0.0,diis 7 -1830.5022443115 -6.25D-09 2.45D-06 5.02D-07 22.0 + d= 0,ls=0.0,diis 8 -1830.5022443602 -4.87D-08 6.36D-07 8.42D-09 22.7 + d= 0,ls=0.0,diis 9 -1830.5022443609 -6.54D-10 2.81D-07 1.67D-09 23.4 - Total DFT energy = -1830.502244758761 - One electron energy = -4106.822735875964 - Coulomb energy = 1602.990307305010 - Exchange-Corr. energy = -125.165434281998 + Total DFT energy = -1830.502244360875 + One electron energy = -4106.824451235346 + Coulomb energy = 1602.992079777412 + Exchange-Corr. energy = -125.165490997132 Nuclear repulsion energy = 798.495618094190 - Numeric. integr. density = 95.999997880804 + Numeric. integr. density = 95.999997470542 - Total iterative time = 4.4s + Total iterative time = 6.4s @@ -4649,1299 +4663,1297 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.548661D+02 Symmetry=a1' - MO Center= -3.4D-20, -6.8D-20, 9.3D-21, r^2= 1.3D-03 + MO Center= -3.3D-20, -2.0D-20, -2.9D-20, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995923 1 Fe s 4 -0.027163 1 Fe s Vector 2 Occ=2.000000D+00 E=-2.962919D+01 Symmetry=a1' - MO Center= -5.5D-18, 1.9D-19, -6.5D-17, r^2= 2.4D-02 + MO Center= 7.2D-19, -3.8D-18, -2.9D-16, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046113 1 Fe s 1 -0.332415 1 Fe s - 4 -0.026187 1 Fe s + 4 -0.026188 1 Fe s Vector 3 Occ=2.000000D+00 E=-2.559840D+01 Symmetry=a2" - MO Center= 3.0D-21, 1.3D-21, 6.5D-17, r^2= 1.9D-02 + MO Center= -6.5D-22, 1.6D-22, 2.9D-16, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.994357 1 Fe pz Vector 4 Occ=2.000000D+00 E=-2.558405D+01 Symmetry=e' - MO Center= -2.8D-06, -6.9D-06, 3.5D-22, r^2= 1.9D-02 + MO Center= -5.5D-06, -5.0D-06, 1.2D-18, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.828088 1 Fe py 6 -0.550642 1 Fe px + 6 0.718186 1 Fe px 7 -0.687856 1 Fe py Vector 5 Occ=2.000000D+00 E=-2.558405D+01 Symmetry=e' - MO Center= 2.8D-06, 6.9D-06, -2.3D-22, r^2= 1.9D-02 + MO Center= 5.5D-06, 5.0D-06, 3.6D-23, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.828088 1 Fe px 7 0.550642 1 Fe py + 7 0.718186 1 Fe py 6 0.687856 1 Fe px Vector 6 Occ=2.000000D+00 E=-1.888351D+01 Symmetry=a1' - MO Center= -2.6D-21, -7.6D-21, 1.2D-16, r^2= 8.8D+00 + MO Center= -6.2D-22, -6.7D-21, 8.2D-17, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.707556 4 O s 72 0.707556 5 O s Vector 7 Occ=2.000000D+00 E=-1.888348D+01 Symmetry=a2" - MO Center= -3.8D-22, -5.7D-22, 2.2D-16, r^2= 8.8D+00 + MO Center= -2.0D-21, -2.0D-21, 7.6D-16, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.707351 4 O s 72 -0.707351 5 O s Vector 8 Occ=2.000000D+00 E=-1.887273D+01 Symmetry=a1' - MO Center= -4.1D-16, -4.2D-16, 1.4D-21, r^2= 8.9D+00 + MO Center= 6.0D-11, -9.2D-10, -1.2D-19, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.577628 9 O s 147 0.577628 10 O s 162 0.577628 11 O s Vector 9 Occ=2.000000D+00 E=-1.887271D+01 Symmetry=e' - MO Center= 4.9D-01, 1.4D+00, 7.4D-23, r^2= 6.7D+00 + MO Center= 1.1D+00, 1.0D+00, -2.7D-23, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.795859 9 O s 147 -0.556872 10 O s - 162 -0.238988 11 O s + 132 0.816456 9 O s 162 -0.427115 11 O s + 147 -0.389341 10 O s Vector 10 Occ=2.000000D+00 E=-1.887271D+01 Symmetry=e' - MO Center= -4.9D-01, -1.4D+00, 1.4D-22, r^2= 6.7D+00 + MO Center= -1.1D+00, -1.0D+00, 3.6D-23, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 162 0.781000 11 O s 147 -0.597469 10 O s - 132 -0.183530 9 O s + 147 0.717976 10 O s 162 -0.696167 11 O s - Vector 11 Occ=2.000000D+00 E=-1.006202D+01 Symmetry=a1' - MO Center= 2.9D-17, -3.3D-17, -2.1D-10, r^2= 3.3D+00 + Vector 11 Occ=2.000000D+00 E=-1.006201D+01 Symmetry=a1' + MO Center= -1.3D-16, 5.9D-18, -2.1D-10, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.708528 2 C s 42 0.708528 3 C s 29 -0.040425 2 C s 44 -0.040425 3 C s 26 0.029405 1 Fe dzz - Vector 12 Occ=2.000000D+00 E=-1.006198D+01 Symmetry=a2" - MO Center= -3.0D-21, -3.3D-21, 2.1D-10, r^2= 3.3D+00 + Vector 12 Occ=2.000000D+00 E=-1.006197D+01 Symmetry=a2" + MO Center= 3.0D-18, 2.6D-19, 2.1D-10, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.708140 2 C s 42 -0.708140 3 C s - Vector 13 Occ=2.000000D+00 E=-1.005025D+01 Symmetry=a1' - MO Center= -3.8D-17, -4.8D-16, -1.8D-21, r^2= 3.4D+00 + Vector 13 Occ=2.000000D+00 E=-1.005026D+01 Symmetry=a1' + MO Center= -2.2D-11, -1.2D-10, 7.9D-17, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.578392 6 C s 102 0.578392 7 C s - 117 0.578392 8 C s 4 0.032073 1 Fe s + 117 0.578392 8 C s 4 0.032077 1 Fe s Vector 14 Occ=2.000000D+00 E=-1.005022D+01 Symmetry=e' - MO Center= 6.6D-01, 6.3D-01, 1.1D-19, r^2= 2.5D+00 + MO Center= -6.2D-01, -6.7D-01, -2.4D-21, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.817567 6 C s 117 -0.416527 8 C s - 102 -0.401040 7 C s + 117 -0.714722 8 C s 102 0.701237 7 C s Vector 15 Occ=2.000000D+00 E=-1.005022D+01 Symmetry=e' - MO Center= -6.6D-01, -6.3D-01, -6.2D-22, r^2= 2.5D+00 + MO Center= 6.2D-01, 6.7D-01, -5.2D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.712505 7 C s 117 -0.703563 8 C s + 87 0.817505 6 C s 102 -0.420431 7 C s + 117 -0.397074 8 C s - Vector 16 Occ=2.000000D+00 E=-3.328424D+00 Symmetry=a1' - MO Center= 4.2D-20, 8.9D-20, 3.0D-19, r^2= 2.2D-01 + Vector 16 Occ=2.000000D+00 E=-3.328425D+00 Symmetry=a1' + MO Center= 5.5D-18, 1.1D-17, 5.1D-19, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.134889 1 Fe s 2 0.464566 1 Fe s - 1 -0.126369 1 Fe s 4 -0.062230 1 Fe s - 5 0.041932 1 Fe s + 3 1.134889 1 Fe s 2 0.464565 1 Fe s + 1 -0.126369 1 Fe s 4 -0.062232 1 Fe s + 5 0.041933 1 Fe s Vector 17 Occ=2.000000D+00 E=-2.164102D+00 Symmetry=a2" - MO Center= 3.9D-17, 1.5D-17, -1.3D-16, r^2= 2.5D-01 + MO Center= 1.5D-19, 2.1D-19, 2.3D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.075141 1 Fe pz 8 -0.405145 1 Fe pz - 14 0.061299 1 Fe pz 29 -0.039355 2 C s - 44 0.039355 3 C s + 14 0.061299 1 Fe pz 29 -0.039356 2 C s + 44 0.039356 3 C s - Vector 18 Occ=2.000000D+00 E=-2.135969D+00 Symmetry=e' - MO Center= -1.8D-03, 1.4D-03, 3.2D-16, r^2= 2.5D-01 + Vector 18 Occ=2.000000D+00 E=-2.135971D+00 Symmetry=e' + MO Center= 2.2D-03, -4.9D-04, -1.4D-20, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.073170 1 Fe px 6 -0.404306 1 Fe px - 10 -0.068880 1 Fe py 104 0.039603 7 C s - 12 0.036557 1 Fe px 22 0.027695 1 Fe dxy - 89 -0.026672 6 C s 7 0.025950 1 Fe py + 10 1.032051 1 Fe py 7 -0.388815 1 Fe py + 9 0.302175 1 Fe px 6 -0.113841 1 Fe px + 22 0.036794 1 Fe dxy 89 -0.035435 6 C s + 13 0.035157 1 Fe py 119 0.034505 8 C s - Vector 19 Occ=2.000000D+00 E=-2.135969D+00 Symmetry=e' - MO Center= 1.8D-03, -1.4D-03, 1.9D-20, r^2= 2.5D-01 + Vector 19 Occ=2.000000D+00 E=-2.135971D+00 Symmetry=e' + MO Center= -2.2D-03, 4.9D-04, 3.1D-20, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.073170 1 Fe py 7 -0.404306 1 Fe py - 9 0.068880 1 Fe px 119 0.038264 8 C s - 13 0.036557 1 Fe py 22 0.031494 1 Fe dxy - 89 -0.030331 6 C s 6 -0.025950 1 Fe px + 9 1.032051 1 Fe px 6 -0.388815 1 Fe px + 10 -0.302175 1 Fe py 7 0.113841 1 Fe py + 104 0.040380 7 C s 12 0.035157 1 Fe px - Vector 20 Occ=2.000000D+00 E=-1.070999D+00 Symmetry=a1' - MO Center= -1.1D-14, 5.0D-14, 6.2D-11, r^2= 7.3D+00 + Vector 20 Occ=2.000000D+00 E=-1.070997D+00 Symmetry=a1' + MO Center= -6.9D-19, -7.1D-19, 4.1D-16, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 0.321622 4 O s 73 0.321622 5 O s - 59 -0.205703 4 O s 74 -0.205703 5 O s - 28 -0.165198 2 C s 43 -0.165198 3 C s + 58 0.321623 4 O s 73 0.321623 5 O s + 59 -0.205696 4 O s 74 -0.205696 5 O s + 28 -0.165196 2 C s 43 -0.165196 3 C s 32 -0.164064 2 C pz 47 0.164064 3 C pz - 57 -0.150274 4 O s 72 -0.150274 5 O s + 57 -0.150273 4 O s 72 -0.150273 5 O s - Vector 21 Occ=2.000000D+00 E=-1.070835D+00 Symmetry=a2" - MO Center= 6.1D-16, 3.7D-16, -6.2D-11, r^2= 7.3D+00 + Vector 21 Occ=2.000000D+00 E=-1.070834D+00 Symmetry=a2" + MO Center= -7.5D-19, -4.7D-19, 1.8D-16, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 0.324940 4 O s 73 -0.324940 5 O s - 59 -0.194776 4 O s 74 0.194776 5 O s - 28 -0.166998 2 C s 43 0.166998 3 C s - 32 -0.164545 2 C pz 47 -0.164545 3 C pz + 58 0.324939 4 O s 73 -0.324939 5 O s + 59 -0.194783 4 O s 74 0.194783 5 O s + 28 -0.166997 2 C s 43 0.166997 3 C s + 32 -0.164544 2 C pz 47 -0.164544 3 C pz 57 -0.150424 4 O s 72 0.150424 5 O s - Vector 22 Occ=2.000000D+00 E=-1.059599D+00 Symmetry=a1' - MO Center= -1.6D-16, -2.7D-16, 8.3D-15, r^2= 7.4D+00 + Vector 22 Occ=2.000000D+00 E=-1.059602D+00 Symmetry=a1' + MO Center= 5.0D-11, 3.5D-12, 6.4D-17, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 0.264823 9 O s 148 0.264823 10 O s - 163 0.264823 11 O s 134 -0.156178 9 O s + 133 0.264822 9 O s 148 0.264822 10 O s + 163 0.264822 11 O s 134 -0.156178 9 O s 149 -0.156178 10 O s 164 -0.156178 11 O s 88 -0.133309 6 C s 103 -0.133309 7 C s 118 -0.133309 8 C s 105 0.128552 7 C px - Vector 23 Occ=2.000000D+00 E=-1.059552D+00 Symmetry=e' - MO Center= -1.3D-01, 1.3D+00, -1.2D-16, r^2= 5.7D+00 + Vector 23 Occ=2.000000D+00 E=-1.059555D+00 Symmetry=e' + MO Center= 1.4D-01, -1.3D+00, 5.6D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 0.337782 9 O s 148 -0.306919 10 O s - 134 -0.214821 9 O s 149 0.195193 10 O s - 88 -0.173310 6 C s 103 0.157475 7 C s - 132 -0.157630 9 O s 105 -0.151019 7 C px - 147 0.143228 10 O s 150 0.132415 10 O px + 163 0.372342 11 O s 164 -0.236798 11 O s + 148 -0.211573 10 O s 118 -0.191042 8 C s + 121 0.183298 8 C py 162 -0.173758 11 O s + 133 -0.160769 9 O s 166 -0.160681 11 O py + 149 0.134554 10 O s 103 0.108555 7 C s - Vector 24 Occ=2.000000D+00 E=-1.059552D+00 Symmetry=e' - MO Center= 1.3D-01, -1.3D+00, -1.0D-16, r^2= 5.7D+00 + Vector 24 Occ=2.000000D+00 E=-1.059555D+00 Symmetry=e' + MO Center= -1.4D-01, 1.3D+00, 4.2D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.372219 11 O s 164 -0.236721 11 O s - 148 -0.212837 10 O s 118 -0.190978 8 C s - 121 0.183237 8 C py 162 -0.173700 11 O s - 166 -0.160626 11 O py 133 -0.159381 9 O s - 149 0.135359 10 O s 103 0.109203 7 C s + 133 0.337124 9 O s 148 -0.307791 10 O s + 134 -0.214400 9 O s 149 0.195746 10 O s + 88 -0.172972 6 C s 103 0.157923 7 C s + 132 -0.157323 9 O s 105 -0.151450 7 C px + 147 0.143634 10 O s 150 0.132793 10 O px - Vector 25 Occ=2.000000D+00 E=-5.712089D-01 Symmetry=a1' - MO Center= -7.3D-15, 1.0D-14, 1.7D-14, r^2= 4.8D+00 + Vector 25 Occ=2.000000D+00 E=-5.712067D-01 Symmetry=a1' + MO Center= -5.5D-16, 5.4D-16, -7.6D-17, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.262586 1 Fe s 28 0.221387 2 C s - 43 0.221387 3 C s 29 0.209059 2 C s - 44 0.209059 3 C s 59 -0.153056 4 O s - 74 -0.153056 5 O s 88 0.142677 6 C s - 103 0.142677 7 C s 118 0.142677 8 C s + 3 0.262587 1 Fe s 28 0.221380 2 C s + 43 0.221380 3 C s 29 0.209043 2 C s + 44 0.209043 3 C s 59 -0.153046 4 O s + 74 -0.153046 5 O s 88 0.142684 6 C s + 103 0.142684 7 C s 118 0.142684 8 C s - Vector 26 Occ=2.000000D+00 E=-5.295094D-01 Symmetry=a2" - MO Center= 3.3D-18, -2.1D-20, -2.0D-14, r^2= 8.1D+00 + Vector 26 Occ=2.000000D+00 E=-5.295067D-01 Symmetry=a2" + MO Center= 6.3D-18, 5.0D-18, 4.9D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.316182 4 O pz 77 0.316182 5 O pz - 28 -0.270999 2 C s 43 0.270999 3 C s - 59 0.253398 4 O s 74 -0.253398 5 O s - 58 -0.203182 4 O s 73 0.203182 5 O s - 29 -0.171307 2 C s 44 0.171307 3 C s + 62 0.316185 4 O pz 77 0.316185 5 O pz + 28 -0.270996 2 C s 43 0.270996 3 C s + 59 0.253408 4 O s 74 -0.253408 5 O s + 58 -0.203179 4 O s 73 0.203179 5 O s + 29 -0.171310 2 C s 44 0.171310 3 C s - Vector 27 Occ=2.000000D+00 E=-5.200903D-01 Symmetry=e' - MO Center= -1.3D+00, -1.5D-02, -7.1D-19, r^2= 6.4D+00 + Vector 27 Occ=2.000000D+00 E=-5.200905D-01 Symmetry=e' + MO Center= -2.6D-01, 1.3D+00, -1.7D-18, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 0.347725 10 O px 103 0.315235 7 C s - 149 -0.267112 10 O s 148 0.231191 10 O s - 166 -0.215646 11 O py 118 -0.195216 8 C s - 104 0.167737 7 C s 164 0.165414 11 O s - 163 -0.143169 11 O s 102 -0.138102 7 C s + 150 -0.298630 10 O px 88 0.279954 6 C s + 103 -0.270987 7 C s 134 -0.237213 9 O s + 149 0.229616 10 O s 136 -0.226594 9 O py + 135 -0.225448 9 O px 133 0.205316 9 O s + 148 -0.198740 10 O s 16 -0.172552 1 Fe dxy - Vector 28 Occ=2.000000D+00 E=-5.200903D-01 Symmetry=e' - MO Center= 1.3D+00, 1.5D-02, 9.6D-20, r^2= 6.4D+00 + Vector 28 Occ=2.000000D+00 E=-5.200905D-01 Symmetry=e' + MO Center= 2.6D-01, -1.3D+00, -3.5D-15, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.294709 6 C s 166 -0.276875 11 O py - 118 -0.251295 8 C s 134 -0.249719 9 O s - 135 -0.238390 9 O px 136 -0.237481 9 O py - 133 0.216137 9 O s 164 0.212932 11 O s - 163 -0.184297 11 O s 16 -0.181646 1 Fe dxy + 166 0.350817 11 O py 118 0.318086 8 C s + 164 -0.269524 11 O s 163 0.233282 11 O s + 150 -0.184342 10 O px 119 0.169252 8 C s + 103 -0.166808 7 C s 88 -0.151278 6 C s + 149 0.141342 10 O s 117 -0.139351 8 C s - Vector 29 Occ=2.000000D+00 E=-5.163486D-01 Symmetry=a1' - MO Center= -9.2D-16, -1.5D-15, -2.3D-14, r^2= 8.5D+00 + Vector 29 Occ=2.000000D+00 E=-5.163477D-01 Symmetry=a1' + MO Center= -3.8D-13, 1.3D-12, 1.4D-15, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.237547 4 O pz 77 -0.237547 5 O pz - 150 0.196070 10 O px 166 0.196070 11 O py - 29 -0.179261 2 C s 44 -0.179261 3 C s - 59 0.178179 4 O s 74 0.178179 5 O s - 28 -0.166776 2 C s 43 -0.166776 3 C s + 62 0.237549 4 O pz 77 -0.237549 5 O pz + 150 0.196069 10 O px 166 0.196069 11 O py + 29 -0.179252 2 C s 44 -0.179252 3 C s + 59 0.178171 4 O s 74 0.178171 5 O s + 28 -0.166782 2 C s 43 -0.166782 3 C s - Vector 30 Occ=2.000000D+00 E=-4.639116D-01 Symmetry=a1' - MO Center= 2.8D-15, -9.0D-16, -5.8D-14, r^2= 7.8D+00 + Vector 30 Occ=2.000000D+00 E=-4.639099D-01 Symmetry=a1' + MO Center= 1.0D-14, -1.1D-14, 2.3D-14, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.309922 4 O pz 77 -0.309922 5 O pz - 32 -0.256439 2 C pz 47 0.256439 3 C pz - 150 -0.202003 10 O px 166 -0.202003 11 O py - 3 0.190345 1 Fe s 59 0.151066 4 O s - 74 0.151066 5 O s 20 -0.148247 1 Fe dzz + 62 0.309918 4 O pz 77 -0.309918 5 O pz + 32 -0.256432 2 C pz 47 0.256432 3 C pz + 150 -0.202008 10 O px 166 -0.202008 11 O py + 3 0.190349 1 Fe s 59 0.151058 4 O s + 74 0.151058 5 O s 20 -0.148233 1 Fe dzz - Vector 31 Occ=2.000000D+00 E=-4.475829D-01 Symmetry=e" - MO Center= 2.3D-01, 3.1D-01, -2.8D-16, r^2= 6.6D+00 + Vector 31 Occ=2.000000D+00 E=-4.475819D-01 Symmetry=e" + MO Center= 1.8D-01, -3.4D-01, -2.6D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 -0.251862 9 O pz 60 -0.245439 4 O px - 75 0.245439 5 O px 17 0.232997 1 Fe dxz - 61 -0.212686 4 O py 76 0.212686 5 O py - 92 -0.209880 6 C pz 19 0.201905 1 Fe dyz - 30 -0.191868 2 C px 45 0.191868 3 C px + 61 -0.321238 4 O py 76 0.321238 5 O py + 19 0.304967 1 Fe dyz 31 -0.251122 2 C py + 46 0.251122 3 C py 167 0.250874 11 O pz + 122 0.209053 8 C pz 137 -0.150412 9 O pz + 92 -0.125339 6 C pz 64 -0.115758 4 O py - Vector 32 Occ=2.000000D+00 E=-4.475829D-01 Symmetry=e" - MO Center= -2.3D-01, -3.1D-01, -2.8D-17, r^2= 6.6D+00 + Vector 32 Occ=2.000000D+00 E=-4.475819D-01 Symmetry=e" + MO Center= -1.8D-01, 3.4D-01, -9.9D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -0.245439 4 O py 76 0.245439 5 O py - 19 0.232997 1 Fe dyz 167 0.227122 11 O pz - 60 0.212686 4 O px 75 -0.212686 5 O px - 152 -0.209116 10 O pz 17 -0.201905 1 Fe dxz - 31 -0.191868 2 C py 46 0.191868 3 C py + 60 -0.321238 4 O px 75 0.321238 5 O px + 17 0.304967 1 Fe dxz 30 -0.251122 2 C px + 45 0.251122 3 C px 152 0.231683 10 O pz + 137 -0.202844 9 O pz 107 0.193061 7 C pz + 92 -0.169030 6 C pz 63 -0.115758 4 O px - Vector 33 Occ=2.000000D+00 E=-4.399385D-01 Symmetry=e' - MO Center= -6.3D-03, 1.8D-01, 9.7D-15, r^2= 7.2D+00 + Vector 33 Occ=2.000000D+00 E=-4.399370D-01 Symmetry=e' + MO Center= -4.8D-02, -1.8D-01, 5.6D-16, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.342754 4 O px 75 0.342754 5 O px - 30 0.245595 2 C px 45 0.245595 3 C px - 150 0.165272 10 O px 135 0.150212 9 O px - 61 0.135150 4 O py 76 0.135150 5 O py - 91 -0.130589 6 C py 105 -0.127079 7 C px + 61 0.319120 4 O py 76 0.319120 5 O py + 31 0.228659 2 C py 46 0.228659 3 C py + 60 -0.184131 4 O px 75 -0.184131 5 O px + 166 0.178684 11 O py 121 -0.167753 8 C py + 30 -0.131935 2 C px 45 -0.131935 3 C px - Vector 34 Occ=2.000000D+00 E=-4.399385D-01 Symmetry=e' - MO Center= 6.3D-03, -1.8D-01, 7.0D-15, r^2= 7.2D+00 + Vector 34 Occ=2.000000D+00 E=-4.399370D-01 Symmetry=e' + MO Center= 4.8D-02, 1.8D-01, -3.3D-16, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.342754 4 O py 76 0.342754 5 O py - 31 0.245595 2 C py 46 0.245595 3 C py - 166 0.186900 11 O py 121 -0.170181 8 C py - 60 -0.135150 4 O px 75 -0.135150 5 O px - 64 0.122125 4 O py 79 0.122125 5 O py + 60 0.319120 4 O px 75 0.319120 5 O px + 30 0.228659 2 C px 45 0.228659 3 C px + 61 0.184131 4 O py 76 0.184131 5 O py + 135 0.149192 9 O px 150 0.149219 10 O px + 31 0.131935 2 C py 46 0.131935 3 C py - Vector 35 Occ=2.000000D+00 E=-4.389617D-01 Symmetry=a2" - MO Center= 1.5D-14, 3.2D-14, 8.6D-14, r^2= 6.9D+00 + Vector 35 Occ=2.000000D+00 E=-4.389615D-01 Symmetry=a2" + MO Center= -2.2D-14, 1.2D-14, -2.8D-14, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.264660 9 O pz 152 0.264660 10 O pz - 167 0.264660 11 O pz 62 0.218007 4 O pz - 77 0.218007 5 O pz 32 -0.207049 2 C pz - 47 -0.207049 3 C pz 92 0.203153 6 C pz - 107 0.203153 7 C pz 122 0.203153 8 C pz + 137 0.264671 9 O pz 152 0.264671 10 O pz + 167 0.264671 11 O pz 62 0.217995 4 O pz + 77 0.217995 5 O pz 32 -0.207034 2 C pz + 47 -0.207034 3 C pz 92 0.203159 6 C pz + 107 0.203159 7 C pz 122 0.203159 8 C pz - Vector 36 Occ=2.000000D+00 E=-4.244218D-01 Symmetry=e' - MO Center= -9.9D-01, 5.0D-01, -2.3D-18, r^2= 6.0D+00 + Vector 36 Occ=2.000000D+00 E=-4.244233D-01 Symmetry=e' + MO Center= -4.8D-01, -1.0D+00, -5.9D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 0.454623 10 O py 106 0.318305 7 C py - 135 -0.241387 9 O px 16 0.227980 1 Fe dxy - 165 0.206975 11 O px 91 0.189113 6 C py - 154 0.171184 10 O py 136 0.151302 9 O py - 150 0.129970 10 O px 121 0.116729 8 C py + 165 0.437546 11 O px 151 0.366056 10 O py + 120 0.289464 8 C px 16 0.276916 1 Fe dxy + 106 0.228880 7 C py 168 0.163987 11 O px + 154 0.136589 10 O py 105 0.122764 7 C px + 22 -0.111231 1 Fe dxy 121 0.110902 8 C py - Vector 37 Occ=2.000000D+00 E=-4.244218D-01 Symmetry=e' - MO Center= 9.9D-01, -5.0D-01, -2.9D-18, r^2= 6.0D+00 + Vector 37 Occ=2.000000D+00 E=-4.244233D-01 Symmetry=e' + MO Center= 4.8D-01, 1.0D+00, -1.8D-18, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.410164 11 O px 136 -0.305092 9 O py - 120 0.299369 8 C px 135 0.240221 9 O px - 90 0.226985 6 C px 16 0.164173 1 Fe dxy - 168 0.154998 11 O px 91 -0.150232 6 C py - 166 0.143270 11 O py 15 -0.113990 1 Fe dxx + 135 0.340542 9 O px 136 -0.321814 9 O py + 151 -0.277623 10 O py 91 -0.240171 6 C py + 106 -0.221349 7 C py 90 0.218013 6 C px + 165 0.140089 11 O px 15 -0.138458 1 Fe dxx + 18 0.138458 1 Fe dyy 150 -0.136907 10 O px - Vector 38 Occ=2.000000D+00 E=-4.175923D-01 Symmetry=a2' - MO Center= -1.1D-14, 5.2D-15, 3.0D-17, r^2= 7.8D+00 + Vector 38 Occ=2.000000D+00 E=-4.175938D-01 Symmetry=a2' + MO Center= 2.7D-13, -3.8D-13, -2.2D-28, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.352184 10 O py 165 -0.352184 11 O px - 135 0.257817 9 O px 136 -0.257817 9 O py - 106 0.224393 7 C py 120 -0.224393 8 C px - 90 0.164267 6 C px 91 -0.164267 6 C py + 135 0.257816 9 O px 136 -0.257816 9 O py + 106 0.224394 7 C py 120 -0.224394 8 C px + 90 0.164268 6 C px 91 -0.164268 6 C py 154 0.128740 10 O py 168 -0.128740 11 O px - Vector 39 Occ=2.000000D+00 E=-4.174178D-01 Symmetry=a1' - MO Center= -2.7D-15, 2.5D-15, -8.1D-15, r^2= 3.7D+00 + Vector 39 Occ=2.000000D+00 E=-4.174172D-01 Symmetry=a1' + MO Center= -4.0D-15, -2.8D-15, -2.0D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.481476 1 Fe dzz 15 -0.242865 1 Fe dxx - 18 -0.242865 1 Fe dyy 105 0.216905 7 C px - 121 0.216905 8 C py 32 0.192840 2 C pz - 47 -0.192840 3 C pz 150 -0.179885 10 O px - 166 -0.179885 11 O py 90 -0.158786 6 C px + 20 0.481484 1 Fe dzz 15 -0.242868 1 Fe dxx + 18 -0.242868 1 Fe dyy 105 0.216900 7 C px + 121 0.216900 8 C py 32 0.192848 2 C pz + 47 -0.192848 3 C pz 150 -0.179878 10 O px + 166 -0.179878 11 O py 90 -0.158782 6 C px - Vector 40 Occ=2.000000D+00 E=-4.170094D-01 Symmetry=e" - MO Center= -2.3D-01, -8.5D-01, -3.8D-15, r^2= 7.2D+00 + Vector 40 Occ=2.000000D+00 E=-4.170098D-01 Symmetry=e" + MO Center= -2.0D-01, 8.6D-01, 8.2D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 0.411304 11 O pz 152 -0.301441 10 O pz - 122 0.254629 8 C pz 61 0.236339 4 O py - 76 -0.236339 5 O py 107 -0.186616 7 C pz - 170 0.152044 11 O pz 60 -0.136736 4 O px - 75 0.136736 5 O px 31 0.133257 2 C py + 137 0.372151 9 O pz 152 -0.365444 10 O pz + 60 -0.262610 4 O px 75 0.262610 5 O px + 92 0.230389 6 C pz 107 -0.226237 7 C pz + 30 -0.148072 2 C px 45 0.148072 3 C px + 140 0.137571 9 O pz 155 -0.135092 10 O pz - Vector 41 Occ=2.000000D+00 E=-4.170094D-01 Symmetry=e" - MO Center= 2.3D-01, 8.5D-01, -4.8D-15, r^2= 7.2D+00 + Vector 41 Occ=2.000000D+00 E=-4.170098D-01 Symmetry=e" + MO Center= 2.0D-01, -8.6D-01, -2.1D-16, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.411504 9 O pz 152 -0.300896 10 O pz - 92 0.254753 6 C pz 60 -0.236339 4 O px - 75 0.236339 5 O px 107 -0.186278 7 C pz - 140 0.152118 9 O pz 61 -0.136736 4 O py - 76 0.136736 5 O py 30 -0.133257 2 C px + 167 0.425851 11 O pz 61 0.262610 4 O py + 76 -0.262610 5 O py 122 0.263633 8 C pz + 152 -0.218734 10 O pz 137 -0.207117 9 O pz + 170 0.157422 11 O pz 31 0.148072 2 C py + 46 -0.148072 3 C py 107 -0.135413 7 C pz - Vector 42 Occ=2.000000D+00 E=-4.004554D-01 Symmetry=e' - MO Center= 4.1D-02, 5.2D-01, 1.1D-16, r^2= 5.0D+00 + Vector 42 Occ=2.000000D+00 E=-4.004558D-01 Symmetry=e' + MO Center= 3.6D-01, -3.8D-01, -2.8D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.473342 1 Fe dxy 105 0.254446 7 C px - 91 0.245717 6 C py 90 0.222791 6 C px - 150 -0.222405 10 O px 60 0.218327 4 O px - 75 0.218327 5 O px 135 -0.208952 9 O px - 88 -0.167625 6 C s 136 -0.157122 9 O py + 16 0.352955 1 Fe dxy 121 0.327337 8 C py + 166 -0.264939 11 O py 61 0.240418 4 O py + 76 0.240418 5 O py 90 0.198345 6 C px + 136 -0.189997 9 O py 15 0.180240 1 Fe dxx + 18 -0.180240 1 Fe dyy 118 0.173050 8 C s - Vector 43 Occ=2.000000D+00 E=-4.004554D-01 Symmetry=e' - MO Center= -4.1D-02, -5.2D-01, -2.8D-17, r^2= 5.0D+00 + Vector 43 Occ=2.000000D+00 E=-4.004558D-01 Symmetry=e' + MO Center= -3.6D-01, 3.8D-01, -1.8D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 0.338187 8 C py 166 -0.257995 11 O py - 15 0.236671 1 Fe dxx 18 -0.236671 1 Fe dyy - 105 -0.227441 7 C px 61 0.218327 4 O py - 76 0.218327 5 O py 118 0.176077 8 C s - 16 0.174566 1 Fe dxy 150 0.149355 10 O px + 16 0.360479 1 Fe dxy 105 0.325228 7 C px + 150 -0.264043 10 O px 60 0.240418 4 O px + 75 0.240418 5 O px 91 0.201575 6 C py + 135 -0.191790 9 O px 15 -0.176478 1 Fe dxx + 18 0.176478 1 Fe dyy 103 0.172075 7 C s - Vector 44 Occ=2.000000D+00 E=-3.862103D-01 Symmetry=a2" - MO Center= -1.7D-16, -2.0D-16, 1.5D-15, r^2= 5.9D+00 + Vector 44 Occ=2.000000D+00 E=-3.862079D-01 Symmetry=a2" + MO Center= -9.5D-16, 8.9D-16, 5.3D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.300538 2 C pz 47 0.300538 3 C pz - 137 0.255370 9 O pz 152 0.255370 10 O pz - 167 0.255370 11 O pz 14 -0.234710 1 Fe pz - 62 -0.221499 4 O pz 77 -0.221499 5 O pz - 11 -0.174347 1 Fe pz 28 -0.172837 2 C s + 32 0.300546 2 C pz 47 0.300546 3 C pz + 137 0.255358 9 O pz 152 0.255358 10 O pz + 167 0.255358 11 O pz 14 -0.234725 1 Fe pz + 62 -0.221506 4 O pz 77 -0.221506 5 O pz + 11 -0.174354 1 Fe pz 28 -0.172840 2 C s - Vector 45 Occ=2.000000D+00 E=-2.811405D-01 Symmetry=e" - MO Center= -7.8D-02, -1.2D-01, -6.5D-15, r^2= 2.5D+00 + Vector 45 Occ=2.000000D+00 E=-2.811401D-01 Symmetry=e" + MO Center= 4.2D-03, 1.4D-01, 3.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.071534 1 Fe dyz 17 -0.875081 1 Fe dxz - 25 -0.296829 1 Fe dyz 23 0.242409 1 Fe dxz - 167 -0.177093 11 O pz 152 0.157592 10 O pz - 61 0.153063 4 O py 76 -0.153063 5 O py - 60 -0.125001 4 O px 75 0.125001 5 O px + 17 1.270188 1 Fe dxz 19 0.548256 1 Fe dyz + 23 -0.351856 1 Fe dxz 60 0.181437 4 O px + 75 -0.181437 5 O px 137 0.180507 9 O pz + 25 -0.151873 1 Fe dyz 152 -0.152315 10 O pz + 140 0.092075 9 O pz 30 -0.088897 2 C px - Vector 46 Occ=2.000000D+00 E=-2.811405D-01 Symmetry=e" - MO Center= 7.8D-02, 1.2D-01, 3.3D-15, r^2= 2.5D+00 + Vector 46 Occ=2.000000D+00 E=-2.811401D-01 Symmetry=e" + MO Center= -4.2D-03, -1.4D-01, 2.2D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.071534 1 Fe dxz 19 0.875081 1 Fe dyz - 23 -0.296829 1 Fe dxz 25 -0.242409 1 Fe dyz - 137 0.193231 9 O pz 60 0.153063 4 O px - 75 -0.153063 5 O px 61 0.125001 4 O py - 76 -0.125001 5 O py 152 -0.113504 10 O pz + 19 1.270188 1 Fe dyz 17 -0.548256 1 Fe dxz + 25 -0.351856 1 Fe dyz 167 -0.192155 11 O pz + 61 0.181437 4 O py 76 -0.181437 5 O py + 23 0.151873 1 Fe dxz 152 0.120492 10 O pz + 170 -0.098016 11 O pz 31 -0.088897 2 C py - Vector 47 Occ=2.000000D+00 E=-2.257909D-01 Symmetry=e' - MO Center= 2.4D-01, 3.1D-01, 1.7D-15, r^2= 2.8D+00 + Vector 47 Occ=2.000000D+00 E=-2.257915D-01 Symmetry=e' + MO Center= -2.6D-01, 2.9D-01, 5.5D-18, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.594534 1 Fe dxx 18 -0.594534 1 Fe dyy - 13 0.284195 1 Fe py 12 -0.253853 1 Fe px - 135 0.181147 9 O px 136 -0.174850 9 O py - 90 -0.126340 6 C px 91 0.120555 6 C py - 151 -0.116327 10 O py 150 -0.099662 10 O px + 16 0.817527 1 Fe dxy 15 0.433024 1 Fe dxx + 18 -0.433024 1 Fe dyy 13 0.380901 1 Fe py + 151 -0.227460 10 O py 135 0.168033 9 O px + 106 0.156430 7 C py 10 0.129553 1 Fe py + 90 -0.125181 6 C px 61 -0.123024 4 O py - Vector 48 Occ=2.000000D+00 E=-2.257909D-01 Symmetry=e' - MO Center= -2.4D-01, -3.1D-01, -3.8D-15, r^2= 2.8D+00 + Vector 48 Occ=2.000000D+00 E=-2.257915D-01 Symmetry=e' + MO Center= 2.6D-01, -2.9D-01, -3.8D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.189069 1 Fe dxy 12 0.284195 1 Fe px - 13 0.253853 1 Fe py 165 -0.226651 11 O px - 151 -0.214936 10 O py 120 0.159266 8 C px - 106 0.151590 7 C py 22 -0.147758 1 Fe dxy - 168 -0.115568 11 O px 154 -0.108426 10 O py + 16 0.866048 1 Fe dxy 15 -0.408764 1 Fe dxx + 18 0.408764 1 Fe dyy 12 0.380901 1 Fe px + 165 -0.232231 11 O px 136 0.163049 9 O py + 120 0.159995 8 C px 9 0.129553 1 Fe px + 168 -0.125105 11 O px 60 -0.123024 4 O px - Vector 49 Occ=0.000000D+00 E=-8.664854D-02 Symmetry=e" - MO Center= -1.9D-01, 3.5D-01, 1.6D-14, r^2= 4.4D+00 + Vector 49 Occ=0.000000D+00 E=-8.664779D-02 Symmetry=e" + MO Center= 1.5D-01, -3.7D-01, 7.7D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.971931 1 Fe dxz 107 -0.299115 7 C pz - 30 0.287287 2 C px 45 -0.287287 3 C px - 92 0.259707 6 C pz 152 0.240569 10 O pz - 60 -0.226150 4 O px 75 0.226150 5 O px - 137 -0.208874 9 O pz 110 -0.196184 7 C pz + 19 0.961026 1 Fe dyz 122 -0.324527 8 C pz + 31 0.284051 2 C py 46 -0.284051 3 C py + 167 0.261003 11 O pz 61 -0.223605 4 O py + 76 0.223605 5 O py 125 -0.212851 8 C pz + 17 -0.199735 1 Fe dxz 170 0.185236 11 O pz - Vector 50 Occ=0.000000D+00 E=-8.664854D-02 Symmetry=e" - MO Center= 1.9D-01, -3.5D-01, -1.9D-15, r^2= 4.4D+00 + Vector 50 Occ=0.000000D+00 E=-8.664779D-02 Symmetry=e" + MO Center= -1.5D-01, 3.7D-01, 6.3D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.971931 1 Fe dyz 122 -0.322636 8 C pz - 31 0.287287 2 C py 46 -0.287287 3 C py - 167 0.259486 11 O pz 61 -0.226150 4 O py - 76 0.226150 5 O py 125 -0.211610 8 C pz - 92 0.195446 6 C pz 170 0.184158 11 O pz + 17 0.961026 1 Fe dxz 107 -0.290288 7 C pz + 30 0.284051 2 C px 45 -0.284051 3 C px + 92 0.271808 6 C pz 152 0.233467 10 O pz + 60 -0.223605 4 O px 75 0.223605 5 O px + 137 -0.218604 9 O pz 19 0.199735 1 Fe dyz - Vector 51 Occ=0.000000D+00 E=-7.721703D-02 Symmetry=e' - MO Center= -8.1D-03, 4.8D-02, -9.1D-15, r^2= 5.2D+00 + Vector 51 Occ=0.000000D+00 E=-7.721414D-02 Symmetry=e' + MO Center= -4.3D-02, 2.2D-02, 2.8D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.478997 2 C px 45 0.478997 3 C px - 16 -0.406665 1 Fe dxy 89 -0.405778 6 C s - 104 0.384341 7 C s 60 -0.316563 4 O px - 75 -0.316563 5 O px 33 0.301451 2 C px - 48 0.301451 3 C px 22 0.258323 1 Fe dxy + 30 0.496871 2 C px 45 0.496871 3 C px + 104 0.454007 7 C s 60 -0.328375 4 O px + 75 -0.328375 5 O px 33 0.312704 2 C px + 48 0.312704 3 C px 16 -0.270413 1 Fe dxy + 89 -0.269818 6 C s 63 -0.252247 4 O px - Vector 52 Occ=0.000000D+00 E=-7.721703D-02 Symmetry=e' - MO Center= 8.1D-03, -4.8D-02, -1.6D-14, r^2= 5.2D+00 + Vector 52 Occ=0.000000D+00 E=-7.721414D-02 Symmetry=e' + MO Center= 4.3D-02, -2.2D-02, -9.6D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.478997 2 C py 46 0.478997 3 C py - 119 0.456176 8 C s 61 -0.316563 4 O py - 76 -0.316563 5 O py 34 0.301451 2 C py - 49 0.301451 3 C py 104 -0.246653 7 C s - 64 -0.243172 4 O py 79 -0.243172 5 O py + 31 0.496871 2 C py 46 0.496871 3 C py + 119 0.417901 8 C s 16 -0.369275 1 Fe dxy + 89 -0.368462 6 C s 61 -0.328375 4 O py + 76 -0.328375 5 O py 34 0.312704 2 C py + 49 0.312704 3 C py 64 -0.252247 4 O py - Vector 53 Occ=0.000000D+00 E=-7.565508D-02 Symmetry=a1' - MO Center= 7.1D-15, -2.2D-14, -6.9D-15, r^2= 2.1D+00 + Vector 53 Occ=0.000000D+00 E=-7.565451D-02 Symmetry=a1' + MO Center= 1.1D-15, 4.8D-17, 7.9D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.862789 1 Fe dzz 15 -0.421142 1 Fe dxx - 18 -0.421142 1 Fe dyy 29 0.304144 2 C s - 44 0.304144 3 C s 89 -0.240362 6 C s - 104 -0.240362 7 C s 119 -0.240362 8 C s + 20 0.862787 1 Fe dzz 15 -0.421142 1 Fe dxx + 18 -0.421142 1 Fe dyy 29 0.304133 2 C s + 44 0.304133 3 C s 89 -0.240361 6 C s + 104 -0.240361 7 C s 119 -0.240361 8 C s 28 0.166913 2 C s 43 0.166913 3 C s - Vector 54 Occ=0.000000D+00 E=-7.182126D-02 Symmetry=a2" - MO Center= 2.6D-13, 4.3D-14, 7.8D-15, r^2= 5.6D+00 + Vector 54 Occ=0.000000D+00 E=-7.182183D-02 Symmetry=a2" + MO Center= 3.7D-15, -1.9D-14, -8.3D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 -0.408591 6 C pz 107 -0.408591 7 C pz - 122 -0.408591 8 C pz 29 0.388635 2 C s + 92 -0.408593 6 C pz 107 -0.408593 7 C pz + 122 -0.408593 8 C pz 29 0.388635 2 C s 44 -0.388635 3 C s 137 0.279966 9 O pz 152 0.279966 10 O pz 167 0.279966 11 O pz - 95 -0.263134 6 C pz 110 -0.263134 7 C pz + 95 -0.263132 6 C pz 110 -0.263132 7 C pz - Vector 55 Occ=0.000000D+00 E=-6.659871D-02 Symmetry=a2' - MO Center= -5.2D-14, -5.4D-14, 4.5D-17, r^2= 5.8D+00 + Vector 55 Occ=0.000000D+00 E=-6.660015D-02 Symmetry=a2' + MO Center= -3.7D-15, -5.1D-14, 7.4D-18, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.427915 7 C py 120 -0.427915 8 C px + 106 0.427916 7 C py 120 -0.427916 8 C px 90 0.313256 6 C px 91 -0.313256 6 C py - 109 0.280659 7 C py 123 -0.280659 8 C px - 151 -0.281012 10 O py 165 0.281012 11 O px + 109 0.280657 7 C py 123 -0.280657 8 C px + 151 -0.281013 10 O py 165 0.281013 11 O px 154 -0.220174 10 O py 168 0.220174 11 O px - Vector 56 Occ=0.000000D+00 E=-5.614807D-02 Symmetry=e' - MO Center= -5.0D-01, -3.8D-01, -1.7D-15, r^2= 4.1D+00 + Vector 56 Occ=0.000000D+00 E=-5.614942D-02 Symmetry=e' + MO Center= -6.3D-01, 7.3D-03, -4.3D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.963549 1 Fe dxy 106 -0.416197 7 C py - 120 -0.384407 8 C px 151 0.285550 10 O py - 165 0.262717 11 O px 109 -0.258070 7 C py - 123 -0.239406 8 C px 89 0.233008 6 C s - 154 0.207336 10 O py 168 0.190722 11 O px + 16 0.889844 1 Fe dxy 106 -0.466669 7 C py + 151 0.322826 10 O py 109 -0.286653 7 C py + 120 -0.272712 8 C px 154 0.234491 10 O py + 89 0.215182 6 C s 15 0.187314 1 Fe dxx + 18 -0.187314 1 Fe dyy 119 -0.186047 8 C s - Vector 57 Occ=0.000000D+00 E=-5.614807D-02 Symmetry=e' - MO Center= 5.0D-01, 3.8D-01, 2.4D-15, r^2= 4.1D+00 + Vector 57 Occ=0.000000D+00 E=-5.614942D-02 Symmetry=e' + MO Center= 6.3D-01, -7.3D-03, 2.1D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.481774 1 Fe dxx 18 -0.481774 1 Fe dyy - 90 0.347838 6 C px 91 -0.342316 6 C py - 120 0.274935 8 C px 135 -0.242517 9 O px - 136 0.236220 9 O py 106 -0.223915 7 C py - 93 0.211723 6 C px 94 -0.210868 6 C py + 15 0.444922 1 Fe dxx 18 -0.444922 1 Fe dyy + 120 0.385991 8 C px 16 -0.374627 1 Fe dxy + 90 0.335531 6 C px 91 -0.301845 6 C py + 165 -0.272037 11 O px 135 -0.240271 9 O px + 104 0.231650 7 C s 123 0.231955 8 C px - Vector 58 Occ=0.000000D+00 E=-3.194125D-02 Symmetry=e" - MO Center= -5.4D-01, -6.8D-03, 2.6D-15, r^2= 5.3D+00 + Vector 58 Occ=0.000000D+00 E=-3.194020D-02 Symmetry=e" + MO Center= 6.1D-02, 5.3D-01, -1.7D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 0.500205 7 C pz 110 0.424816 7 C pz - 30 0.383697 2 C px 45 -0.383697 3 C px - 122 -0.309932 8 C pz 152 -0.283891 10 O pz - 125 -0.263220 8 C pz 155 -0.262854 10 O pz - 33 0.243430 2 C px 48 -0.243430 3 C px + 92 0.476692 6 C pz 95 0.404846 6 C pz + 107 -0.382566 7 C pz 30 -0.375092 2 C px + 45 0.375092 3 C px 110 -0.324907 7 C pz + 137 -0.270542 9 O pz 140 -0.250496 9 O pz + 33 -0.237973 2 C px 48 0.237973 3 C px - Vector 59 Occ=0.000000D+00 E=-3.194125D-02 Symmetry=e" - MO Center= 5.4D-01, 6.8D-03, 5.7D-15, r^2= 5.3D+00 + Vector 59 Occ=0.000000D+00 E=-3.194020D-02 Symmetry=e" + MO Center= -6.1D-02, -5.3D-01, 1.5D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.467733 6 C pz 95 0.397237 6 C pz - 122 -0.398649 8 C pz 31 -0.383697 2 C py - 46 0.383697 3 C py 125 -0.338565 8 C pz - 137 -0.265461 9 O pz 140 -0.245790 9 O pz - 34 -0.243430 2 C py 49 0.243430 3 C py + 122 0.496093 8 C pz 125 0.421323 8 C pz + 31 0.375092 2 C py 46 -0.375092 3 C py + 107 -0.329561 7 C pz 167 -0.281553 11 O pz + 110 -0.279891 7 C pz 170 -0.260691 11 O pz + 34 0.237973 2 C py 49 -0.237973 3 C py - Vector 60 Occ=0.000000D+00 E= 2.091968D-02 Symmetry=a1' - MO Center= 3.0D-14, 2.3D-14, -2.8D-14, r^2= 1.1D+01 + Vector 60 Occ=0.000000D+00 E= 2.091926D-02 Symmetry=a1' + MO Center= -2.4D-15, 5.3D-15, -1.5D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.218596 1 Fe s 4 -0.717504 1 Fe s - 21 -0.399435 1 Fe dxx 24 -0.399435 1 Fe dyy - 29 -0.327729 2 C s 44 -0.327729 3 C s - 26 -0.291556 1 Fe dzz 89 -0.242548 6 C s + 5 3.218666 1 Fe s 4 -0.717539 1 Fe s + 21 -0.399458 1 Fe dxx 24 -0.399458 1 Fe dyy + 29 -0.327734 2 C s 44 -0.327734 3 C s + 26 -0.291581 1 Fe dzz 89 -0.242548 6 C s 104 -0.242548 7 C s 119 -0.242548 8 C s - Vector 61 Occ=0.000000D+00 E= 1.150036D-01 Symmetry=a2" - MO Center= -6.0D-16, 1.2D-16, 1.5D-14, r^2= 1.0D+01 + Vector 61 Occ=0.000000D+00 E= 1.150023D-01 Symmetry=a2" + MO Center= -3.2D-17, -2.9D-17, 1.5D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.518694 2 C pz 50 1.518694 3 C pz - 59 -1.002049 4 O s 74 1.002049 5 O s - 14 0.741547 1 Fe pz 95 0.431940 6 C pz - 110 0.431940 7 C pz 125 0.431940 8 C pz - 29 -0.243538 2 C s 44 0.243538 3 C s + 35 1.518715 2 C pz 50 1.518715 3 C pz + 59 -1.002094 4 O s 74 1.002094 5 O s + 14 0.741563 1 Fe pz 95 0.431933 6 C pz + 110 0.431933 7 C pz 125 0.431933 8 C pz + 29 -0.243528 2 C s 44 0.243528 3 C s - Vector 62 Occ=0.000000D+00 E= 1.374634D-01 Symmetry=e' - MO Center= 6.5D-01, 7.4D-01, 1.2D-15, r^2= 9.4D+00 + Vector 62 Occ=0.000000D+00 E= 1.374637D-01 Symmetry=e' + MO Center= -5.2D-01, -8.4D-01, -4.2D-16, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 1.337197 9 O s 93 -1.120555 6 C px - 94 -1.109291 6 C py 108 -0.858875 7 C px - 124 -0.778761 8 C py 149 -0.704673 10 O s - 164 -0.632524 11 O s 89 -0.396293 6 C s - 33 -0.316929 2 C px 48 -0.316929 3 C px + 124 1.371517 8 C py 164 1.227314 11 O s + 108 -1.184709 7 C px 149 -1.074778 10 O s + 109 0.475150 7 C py 123 -0.472904 8 C px + 119 -0.363727 8 C s 34 0.340555 2 C py + 49 0.340555 3 C py 104 0.318522 7 C s - Vector 63 Occ=0.000000D+00 E= 1.374634D-01 Symmetry=e' - MO Center= -6.5D-01, -7.4D-01, -5.8D-17, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 1.374637D-01 Symmetry=e' + MO Center= 5.2D-01, 8.4D-01, -7.4D-17, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -1.311387 8 C py 108 1.260372 7 C px - 164 -1.178874 11 O s 149 1.137218 10 O s - 109 -0.477212 7 C py 123 0.476599 8 C px - 119 0.349372 8 C s 104 -0.337027 7 C s - 34 -0.316929 2 C py 49 -0.316929 3 C py + 134 1.329113 9 O s 93 -1.128814 6 C px + 94 -1.087565 6 C py 108 -0.960556 7 C px + 149 -0.796656 10 O s 124 -0.667191 8 C py + 164 -0.532457 11 O s 89 -0.393896 6 C s + 33 -0.340555 2 C px 48 -0.340555 3 C px - Vector 64 Occ=0.000000D+00 E= 1.662646D-01 Symmetry=a1' - MO Center= -6.0D-14, -6.7D-14, 2.3D-14, r^2= 8.9D+00 + Vector 64 Occ=0.000000D+00 E= 1.662655D-01 Symmetry=a1' + MO Center= 5.1D-15, -9.6D-15, -3.7D-15, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.383717 1 Fe dzz 29 -1.686031 2 C s - 44 -1.686031 3 C s 89 1.312319 6 C s + 26 2.383797 1 Fe dzz 29 -1.686123 2 C s + 44 -1.686123 3 C s 89 1.312319 6 C s 104 1.312319 7 C s 119 1.312319 8 C s - 21 -1.107896 1 Fe dxx 24 -1.107896 1 Fe dyy - 35 1.049972 2 C pz 50 -1.049972 3 C pz + 21 -1.107917 1 Fe dxx 24 -1.107917 1 Fe dyy + 35 1.049947 2 C pz 50 -1.049947 3 C pz - Vector 65 Occ=0.000000D+00 E= 2.101861D-01 Symmetry=e' - MO Center= -6.1D-01, 3.4D-01, -2.2D-17, r^2= 6.4D+00 + Vector 65 Occ=0.000000D+00 E= 2.101857D-01 Symmetry=e' + MO Center= 2.4D-01, -6.6D-01, -6.3D-15, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.408985 1 Fe dxy 119 1.939598 8 C s - 89 -1.677946 6 C s 13 1.651398 1 Fe py - 21 0.912293 1 Fe dxx 24 -0.912293 1 Fe dyy - 124 0.859876 8 C py 94 0.615197 6 C py - 106 0.547185 7 C py 93 0.449153 6 C px + 22 2.550724 1 Fe dxy 104 1.865860 7 C s + 89 -1.776677 6 C s 12 1.627079 1 Fe px + 108 0.831665 7 C px 21 -0.810253 1 Fe dxx + 24 0.810253 1 Fe dyy 93 0.637216 6 C px + 120 0.550935 8 C px 94 0.489751 6 C py - Vector 66 Occ=0.000000D+00 E= 2.101861D-01 Symmetry=e' - MO Center= 6.1D-01, -3.4D-01, -2.7D-15, r^2= 6.4D+00 + Vector 66 Occ=0.000000D+00 E= 2.101857D-01 Symmetry=e' + MO Center= -2.4D-01, 6.6D-01, 5.5D-17, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.088590 7 C s 22 1.824587 1 Fe dxy - 12 1.651398 1 Fe px 89 -1.270892 6 C s - 21 -1.204493 1 Fe dxx 24 1.204493 1 Fe dyy - 108 0.911131 7 C px 119 -0.817698 8 C s - 93 0.512687 6 C px 120 0.508257 8 C px + 119 2.103020 8 C s 13 1.627079 1 Fe py + 22 1.620506 1 Fe dxy 21 1.275362 1 Fe dxx + 24 -1.275362 1 Fe dyy 89 -1.128744 6 C s + 104 -0.974275 7 C s 124 0.913251 8 C py + 106 0.488970 7 C py 94 0.474045 6 C py - Vector 67 Occ=0.000000D+00 E= 2.357693D-01 Symmetry=a1' - MO Center= 1.3D-13, -3.5D-14, 5.7D-15, r^2= 9.6D+00 + Vector 67 Occ=0.000000D+00 E= 2.357698D-01 Symmetry=a1' + MO Center= 1.4D-13, 2.2D-14, 1.8D-15, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.984608 6 C s 104 0.984608 7 C s - 119 0.984608 8 C s 108 -0.913902 7 C px - 124 -0.913902 8 C py 134 -0.906594 9 O s - 149 -0.906594 10 O s 164 -0.906594 11 O s - 35 -0.761825 2 C pz 50 0.761825 3 C pz + 89 0.984601 6 C s 104 0.984601 7 C s + 119 0.984601 8 C s 108 -0.913919 7 C px + 124 -0.913919 8 C py 134 -0.906614 9 O s + 149 -0.906614 10 O s 164 -0.906614 11 O s + 35 -0.761809 2 C pz 50 0.761809 3 C pz - Vector 68 Occ=0.000000D+00 E= 2.515254D-01 Symmetry=e" - MO Center= -1.5D-01, 1.6D-01, 4.2D-15, r^2= 7.4D+00 + Vector 68 Occ=0.000000D+00 E= 2.515257D-01 Symmetry=e" + MO Center= -8.5D-04, 2.2D-01, 1.9D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 5.690401 1 Fe dxz 110 1.812528 7 C pz - 33 -1.415685 2 C px 48 1.415685 3 C px - 95 -1.366901 6 C pz 125 -0.445627 8 C pz - 17 0.279143 1 Fe dxz 107 -0.256205 7 C pz - 155 -0.241710 10 O pz 63 0.197610 4 O px + 23 5.262870 1 Fe dxz 25 2.168124 1 Fe dyz + 95 -1.743780 6 C pz 110 1.500817 7 C pz + 33 -1.309327 2 C px 48 1.309327 3 C px + 34 -0.539398 2 C py 49 0.539398 3 C py + 17 0.258169 1 Fe dxz 92 0.246490 6 C pz - Vector 69 Occ=0.000000D+00 E= 2.515254D-01 Symmetry=e" - MO Center= 1.5D-01, -1.6D-01, -1.0D-15, r^2= 7.4D+00 + Vector 69 Occ=0.000000D+00 E= 2.515257D-01 Symmetry=e" + MO Center= 8.5D-04, -2.2D-01, 2.4D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.690401 1 Fe dyz 125 1.835644 8 C pz - 34 -1.415685 2 C py 49 1.415685 3 C py - 95 -1.303747 6 C pz 110 -0.531898 7 C pz - 19 0.279143 1 Fe dyz 122 -0.259472 8 C pz - 170 -0.244792 11 O pz 64 0.197610 4 O py + 25 5.262870 1 Fe dyz 23 -2.168124 1 Fe dxz + 125 1.873269 8 C pz 34 -1.309327 2 C py + 49 1.309327 3 C py 110 -1.147046 7 C pz + 95 -0.726223 6 C pz 33 0.539398 2 C px + 48 -0.539398 3 C px 122 -0.264794 8 C pz - Vector 70 Occ=0.000000D+00 E= 2.684497D-01 Symmetry=a1' - MO Center= -5.2D-15, 4.4D-14, -3.3D-15, r^2= 9.2D+00 + Vector 70 Occ=0.000000D+00 E= 2.684482D-01 Symmetry=a1' + MO Center= 1.0D-14, -5.1D-15, -4.4D-15, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.426923 1 Fe s 26 -2.406399 1 Fe dzz - 21 -1.958632 1 Fe dxx 24 -1.958632 1 Fe dyy - 4 -0.496148 1 Fe s 3 0.350645 1 Fe s - 29 0.274784 2 C s 35 0.275779 2 C pz - 44 0.274784 3 C s 50 -0.275779 3 C pz + 5 5.427022 1 Fe s 26 -2.406347 1 Fe dzz + 21 -1.958676 1 Fe dxx 24 -1.958676 1 Fe dyy + 4 -0.496209 1 Fe s 3 0.350659 1 Fe s + 29 0.274695 2 C s 35 0.275756 2 C pz + 44 0.274695 3 C s 50 -0.275756 3 C pz - Vector 71 Occ=0.000000D+00 E= 2.820031D-01 Symmetry=e" - MO Center= 6.3D-02, -7.2D-02, -1.1D-18, r^2= 6.5D+00 + Vector 71 Occ=0.000000D+00 E= 2.820047D-01 Symmetry=e" + MO Center= -6.7D-02, 6.7D-02, -8.7D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.214933 1 Fe dxz 30 -0.531115 2 C px - 45 0.531115 3 C px 33 0.438385 2 C px - 48 -0.438385 3 C px 107 0.346548 7 C pz - 92 -0.264746 6 C pz 110 0.242468 7 C pz - 155 -0.197342 10 O pz 95 -0.185234 6 C pz + 25 1.215713 1 Fe dyz 31 -0.531425 2 C py + 46 0.531425 3 C py 34 0.438610 2 C py + 49 -0.438610 3 C py 122 0.349812 8 C pz + 92 -0.256521 6 C pz 125 0.244767 8 C pz + 170 -0.199204 11 O pz 95 -0.179490 6 C pz - Vector 72 Occ=0.000000D+00 E= 2.820031D-01 Symmetry=e" - MO Center= -6.3D-02, 7.2D-02, -2.3D-15, r^2= 6.5D+00 + Vector 72 Occ=0.000000D+00 E= 2.820047D-01 Symmetry=e" + MO Center= 6.7D-02, -6.7D-02, 4.2D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.214933 1 Fe dyz 31 -0.531115 2 C py - 46 0.531115 3 C py 34 0.438385 2 C py - 49 -0.438385 3 C py 122 0.352930 8 C pz - 92 -0.247308 6 C pz 125 0.246934 8 C pz - 170 -0.200977 11 O pz 95 -0.173033 6 C pz + 23 1.215713 1 Fe dxz 30 -0.531425 2 C px + 45 0.531425 3 C px 33 0.438610 2 C px + 48 -0.438610 3 C px 107 0.350066 7 C pz + 92 -0.255826 6 C pz 110 0.244945 7 C pz + 155 -0.199349 10 O pz 95 -0.179004 6 C pz - Vector 73 Occ=0.000000D+00 E= 3.170580D-01 Symmetry=a2" - MO Center= -7.2D-16, -4.6D-16, -2.5D-14, r^2= 1.1D+01 + Vector 73 Occ=0.000000D+00 E= 3.170567D-01 Symmetry=a2" + MO Center= -1.3D-15, -1.8D-17, 1.7D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.339449 1 Fe pz 35 1.420057 2 C pz - 50 1.420057 3 C pz 59 -0.806592 4 O s - 74 0.806592 5 O s 95 -0.747066 6 C pz - 110 -0.747066 7 C pz 125 -0.747066 8 C pz - 29 -0.656299 2 C s 44 0.656299 3 C s + 14 2.339411 1 Fe pz 35 1.420042 2 C pz + 50 1.420042 3 C pz 59 -0.806621 4 O s + 74 0.806621 5 O s 95 -0.747072 6 C pz + 110 -0.747072 7 C pz 125 -0.747072 8 C pz + 29 -0.656255 2 C s 44 0.656255 3 C s - Vector 74 Occ=0.000000D+00 E= 3.187217D-01 Symmetry=e' - MO Center= -4.9D-01, -8.0D-02, -3.7D-15, r^2= 8.6D+00 + Vector 74 Occ=0.000000D+00 E= 3.187225D-01 Symmetry=e' + MO Center= -3.8D-02, -4.9D-01, 9.9D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.714404 1 Fe px 21 1.362981 1 Fe dxx - 24 -1.362981 1 Fe dyy 108 1.266302 7 C px - 94 1.085865 6 C py 124 -1.055617 8 C py - 149 0.911612 10 O s 13 -0.880211 1 Fe py - 22 -0.876422 1 Fe dxy 33 -0.673098 2 C px + 13 1.750462 1 Fe py 21 -1.343033 1 Fe dxx + 24 1.343033 1 Fe dyy 124 1.263211 8 C py + 93 1.110312 6 C px 108 -1.024737 7 C px + 22 -0.992022 1 Fe dxy 164 0.919168 11 O s + 12 -0.806223 1 Fe px 34 -0.687233 2 C py - Vector 75 Occ=0.000000D+00 E= 3.187217D-01 Symmetry=e' - MO Center= 4.9D-01, 8.0D-02, -4.8D-16, r^2= 8.6D+00 + Vector 75 Occ=0.000000D+00 E= 3.187225D-01 Symmetry=e' + MO Center= 3.8D-02, 4.9D-01, -1.8D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.725961 1 Fe dxy 13 -1.714404 1 Fe py - 109 1.206468 7 C py 93 -1.116585 6 C px - 123 1.024897 8 C px 134 0.887836 9 O s - 12 -0.880211 1 Fe px 124 -0.700910 8 C py - 164 -0.691122 11 O s 34 0.673098 2 C py + 22 2.686065 1 Fe dxy 12 -1.750462 1 Fe px + 123 1.202131 8 C px 94 -1.138444 6 C py + 109 0.996605 7 C py 134 0.874826 9 O s + 13 -0.806223 1 Fe py 108 -0.745348 7 C px + 149 -0.717219 10 O s 33 0.687233 2 C px - Vector 76 Occ=0.000000D+00 E= 3.475392D-01 Symmetry=a1' - MO Center= 1.2D-14, -7.0D-15, 1.6D-14, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 3.475445D-01 Symmetry=a1' + MO Center= 5.9D-14, 2.7D-14, 8.7D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 4.739232 2 C s 44 4.739232 3 C s - 26 -4.295810 1 Fe dzz 59 -1.546991 4 O s - 74 -1.546991 5 O s 5 -1.477731 1 Fe s - 21 1.163741 1 Fe dxx 24 1.163741 1 Fe dyy - 65 0.911890 4 O pz 80 -0.911890 5 O pz + 29 4.739108 2 C s 44 4.739108 3 C s + 26 -4.295752 1 Fe dzz 59 -1.546921 4 O s + 74 -1.546921 5 O s 5 -1.477616 1 Fe s + 21 1.163692 1 Fe dxx 24 1.163692 1 Fe dyy + 65 0.911880 4 O pz 80 -0.911880 5 O pz - Vector 77 Occ=0.000000D+00 E= 3.571041D-01 Symmetry=a2' - MO Center= 4.1D-15, 1.0D-14, -3.1D-30, r^2= 8.4D+00 + Vector 77 Occ=0.000000D+00 E= 3.571033D-01 Symmetry=a2' + MO Center= 2.6D-13, 3.2D-14, 2.1D-17, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 0.811753 7 C py 123 -0.811753 8 C px + 109 0.811754 7 C py 123 -0.811754 8 C px 93 0.594245 6 C px 94 -0.594245 6 C py 106 -0.415593 7 C py 120 0.415593 8 C px 90 -0.304235 6 C px 91 0.304235 6 C py 108 0.217509 7 C px 124 -0.217509 8 C py - Vector 78 Occ=0.000000D+00 E= 3.639804D-01 Symmetry=e' - MO Center= 6.4D-01, 5.3D-02, 2.2D-16, r^2= 7.3D+00 + Vector 78 Occ=0.000000D+00 E= 3.639809D-01 Symmetry=e' + MO Center= -1.7D-01, 6.2D-01, -2.6D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.431484 1 Fe px 94 1.437042 6 C py - 21 1.414152 1 Fe dxx 24 -1.414152 1 Fe dyy - 123 -1.360699 8 C px 93 -1.165214 6 C px - 22 -1.037418 1 Fe dxy 124 -0.734929 8 C py - 13 -0.663168 1 Fe py 108 0.618024 7 C px + 109 -1.568045 7 C py 13 1.524119 1 Fe py + 22 -1.508114 1 Fe dxy 93 1.397295 6 C px + 21 -1.303941 1 Fe dxx 24 1.303941 1 Fe dyy + 94 -1.002149 6 C py 108 -0.708718 7 C px + 124 0.538763 8 C py 34 0.523974 2 C py - Vector 79 Occ=0.000000D+00 E= 3.639804D-01 Symmetry=e' - MO Center= -6.4D-01, -5.3D-02, 2.7D-16, r^2= 7.3D+00 + Vector 79 Occ=0.000000D+00 E= 3.639809D-01 Symmetry=e' + MO Center= 1.7D-01, -6.2D-01, -1.2D-15, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.828304 1 Fe dxy 109 1.889951 7 C py - 13 -1.431484 1 Fe py 123 1.324178 8 C px - 93 -0.847792 6 C px 12 -0.663168 1 Fe px - 21 0.518709 1 Fe dxx 24 -0.518709 1 Fe dyy - 34 -0.492099 2 C py 49 -0.492099 3 C py + 22 2.607881 1 Fe dxy 123 1.893050 8 C px + 12 -1.524119 1 Fe px 109 1.070574 7 C py + 94 -1.035438 6 C py 21 -0.754057 1 Fe dxx + 24 0.754057 1 Fe dyy 33 -0.523974 2 C px + 48 -0.523974 3 C px 124 0.507649 8 C py - Vector 80 Occ=0.000000D+00 E= 4.207167D-01 Symmetry=a2" - MO Center= -1.8D-15, -2.2D-16, 9.9D-15, r^2= 5.7D+00 + Vector 80 Occ=0.000000D+00 E= 4.207187D-01 Symmetry=a2" + MO Center= -7.4D-16, 2.9D-15, -2.1D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.558078 1 Fe pz 29 -3.418007 2 C s - 44 3.418007 3 C s 35 1.778745 2 C pz - 50 1.778745 3 C pz 65 -0.562817 4 O pz - 80 -0.562817 5 O pz 62 -0.339988 4 O pz - 77 -0.339988 5 O pz 11 0.314453 1 Fe pz + 14 4.558112 1 Fe pz 29 -3.418024 2 C s + 44 3.418024 3 C s 35 1.778754 2 C pz + 50 1.778754 3 C pz 65 -0.562816 4 O pz + 80 -0.562816 5 O pz 62 -0.339988 4 O pz + 77 -0.339988 5 O pz 11 0.314455 1 Fe pz - Vector 81 Occ=0.000000D+00 E= 4.295881D-01 Symmetry=e' - MO Center= -8.9D-02, 3.1D-02, 2.9D-15, r^2= 7.7D+00 + Vector 81 Occ=0.000000D+00 E= 4.295874D-01 Symmetry=e' + MO Center= 8.2D-02, 4.7D-02, -8.3D-17, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 5.301894 7 C s 22 3.714543 1 Fe dxy - 12 3.358197 1 Fe px 21 -2.970840 1 Fe dxx - 24 2.970840 1 Fe dyy 89 -2.812273 6 C s - 119 -2.489622 8 C s 123 2.080344 8 C px - 93 1.836960 6 C px 108 1.269760 7 C px + 22 6.945323 1 Fe dxy 89 -5.258296 6 C s + 119 3.238516 8 C s 13 2.738629 1 Fe py + 12 2.092193 1 Fe px 104 2.019779 7 C s + 109 1.886325 7 C py 123 1.520523 8 C px + 124 1.225294 8 C py 94 1.118467 6 C py - Vector 82 Occ=0.000000D+00 E= 4.295881D-01 Symmetry=e' - MO Center= 8.9D-02, -3.1D-02, 2.3D-16, r^2= 7.7D+00 + Vector 82 Occ=0.000000D+00 E= 4.295874D-01 Symmetry=e' + MO Center= -8.2D-02, -4.7D-02, 2.1D-12, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 5.941680 1 Fe dxy 119 4.684717 8 C s - 89 -4.498434 6 C s 13 3.358197 1 Fe py - 109 2.188282 7 C py 21 1.857271 1 Fe dxx - 24 -1.857271 1 Fe dyy 94 1.621082 6 C py - 124 1.377698 8 C py 12 0.774544 1 Fe px + 104 4.905637 7 C s 119 -4.201998 8 C s + 21 -3.472661 1 Fe dxx 24 3.472661 1 Fe dyy + 12 2.738629 1 Fe px 13 -2.092193 1 Fe py + 93 1.701590 6 C px 123 1.594764 8 C px + 94 -1.458847 6 C py 109 -1.138877 7 C py Vector 83 Occ=0.000000D+00 E= 4.401664D-01 Symmetry=e" - MO Center= -1.6D-03, -3.5D-01, 5.6D-15, r^2= 9.1D+00 + MO Center= 3.0D-01, -1.9D-01, 2.5D-15, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.147619 1 Fe dyz 34 -1.701729 2 C py - 49 1.701729 3 C py 23 -1.312215 1 Fe dxz - 33 0.709436 2 C px 48 -0.709436 3 C px - 125 -0.488043 8 C pz 122 0.437032 8 C pz - 110 0.300647 7 C pz 107 -0.269223 7 C pz + 25 3.388274 1 Fe dyz 34 -1.831839 2 C py + 49 1.831839 3 C py 125 -0.458137 8 C pz + 122 0.410252 8 C pz 23 0.386066 1 Fe dxz + 95 0.385359 6 C pz 92 -0.345080 6 C pz + 61 0.278032 4 O py 76 -0.278032 5 O py Vector 84 Occ=0.000000D+00 E= 4.401664D-01 Symmetry=e" - MO Center= 1.6D-03, 3.5D-01, -2.8D-15, r^2= 9.1D+00 + MO Center= -3.0D-01, 1.9D-01, -2.1D-12, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.147619 1 Fe dxz 33 -1.701729 2 C px - 48 1.701729 3 C px 25 1.312215 1 Fe dyz - 34 -0.709436 2 C py 49 0.709436 3 C py - 95 0.455351 6 C pz 92 -0.407757 6 C pz - 110 -0.389964 7 C pz 107 0.349205 7 C pz + 23 3.388274 1 Fe dxz 33 -1.831839 2 C px + 48 1.831839 3 C px 110 -0.486993 7 C pz + 107 0.436091 7 C pz 25 -0.386066 1 Fe dyz + 95 0.306524 6 C pz 60 0.278032 4 O px + 75 -0.278032 5 O px 92 -0.274486 6 C pz - Vector 85 Occ=0.000000D+00 E= 4.737337D-01 Symmetry=a1' - MO Center= 5.5D-14, 6.2D-14, -7.2D-15, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 4.737328D-01 Symmetry=a1' + MO Center= 1.4D-13, 2.5D-14, -2.6D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.486141 1 Fe s 4 -2.080713 1 Fe s - 26 -1.554194 1 Fe dzz 89 -1.208669 6 C s - 104 -1.208669 7 C s 119 -1.208669 8 C s - 153 0.820990 10 O px 169 0.820990 11 O py - 21 -0.639839 1 Fe dxx 24 -0.639839 1 Fe dyy + 5 3.486154 1 Fe s 4 -2.080763 1 Fe s + 26 -1.554217 1 Fe dzz 89 -1.208667 6 C s + 104 -1.208667 7 C s 119 -1.208667 8 C s + 153 0.820992 10 O px 169 0.820992 11 O py + 21 -0.639844 1 Fe dxx 24 -0.639844 1 Fe dyy - Vector 86 Occ=0.000000D+00 E= 5.025874D-01 Symmetry=e' - MO Center= -8.7D-02, -1.2D+00, -3.0D-15, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 5.025873D-01 Symmetry=e' + MO Center= 1.2D+00, 3.6D-01, 1.7D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 1.004417 11 O py 118 -0.640294 8 C s - 153 -0.628512 10 O px 103 0.413134 7 C s - 119 0.352288 8 C s 139 0.337451 9 O py - 166 -0.336018 11 O py 21 0.321548 1 Fe dxx - 24 -0.321548 1 Fe dyy 168 -0.288603 11 O px + 139 0.746545 9 O py 169 0.730813 11 O py + 138 0.707915 9 O px 22 0.666355 1 Fe dxy + 88 0.630226 6 C s 118 -0.450177 8 C s + 89 -0.346728 6 C s 153 0.312086 10 O px + 136 -0.264547 9 O py 134 -0.262518 9 O s - Vector 87 Occ=0.000000D+00 E= 5.025874D-01 Symmetry=e' - MO Center= 8.7D-02, 1.2D+00, -7.0D-17, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 5.025873D-01 Symmetry=e' + MO Center= -1.2D+00, -3.6D-01, 1.0D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 0.808171 10 O px 138 0.729944 9 O px - 139 0.673676 9 O py 22 0.643096 1 Fe dxy - 88 0.608197 6 C s 103 -0.500825 7 C s - 89 -0.334628 6 C s 150 -0.284978 10 O px - 104 0.275552 7 C s 135 -0.264634 9 O px + 153 0.975077 10 O px 169 -0.716998 11 O py + 103 -0.623771 7 C s 118 0.467813 8 C s + 104 0.343176 7 C s 21 -0.333178 1 Fe dxx + 24 0.333178 1 Fe dyy 150 -0.323983 10 O px + 154 -0.293919 10 O py 168 0.273749 11 O px - Vector 88 Occ=0.000000D+00 E= 5.086663D-01 Symmetry=a2" - MO Center= 1.1D-16, 5.6D-16, -4.4D-14, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 5.086668D-01 Symmetry=a2" + MO Center= -3.1D-16, 1.0D-17, -5.2D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.290586 1 Fe pz 65 -1.140083 4 O pz - 80 -1.140083 5 O pz 29 -1.005195 2 C s - 44 1.005195 3 C s 35 0.789963 2 C pz + 14 1.290596 1 Fe pz 65 -1.140083 4 O pz + 80 -1.140083 5 O pz 29 -1.005206 2 C s + 44 1.005206 3 C s 35 0.789963 2 C pz 50 0.789963 3 C pz 28 -0.442594 2 C s - 43 0.442594 3 C s 59 0.308195 4 O s + 43 0.442594 3 C s 59 0.308204 4 O s - Vector 89 Occ=0.000000D+00 E= 5.488435D-01 Symmetry=a1' - MO Center= -1.3D-15, 1.3D-14, 6.5D-14, r^2= 9.7D+00 + Vector 89 Occ=0.000000D+00 E= 5.488437D-01 Symmetry=a1' + MO Center= -1.0D-14, 7.7D-15, -2.8D-15, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.229315 1 Fe s 4 -1.753944 1 Fe s - 26 -1.668819 1 Fe dzz 65 -0.818838 4 O pz - 80 0.818838 5 O pz 108 0.725332 7 C px - 124 0.725332 8 C py 35 0.614461 2 C pz - 50 -0.614461 3 C pz 93 -0.530980 6 C px + 5 2.229415 1 Fe s 4 -1.754026 1 Fe s + 26 -1.668839 1 Fe dzz 65 -0.818834 4 O pz + 80 0.818834 5 O pz 108 0.725338 7 C px + 124 0.725338 8 C py 35 0.614416 2 C pz + 50 -0.614416 3 C pz 93 -0.530985 6 C px - Vector 90 Occ=0.000000D+00 E= 5.591258D-01 Symmetry=a2" - MO Center= 7.7D-15, 5.9D-14, 1.4D-15, r^2= 5.7D+00 + Vector 90 Occ=0.000000D+00 E= 5.591279D-01 Symmetry=a2" + MO Center= -2.0D-15, -2.7D-15, -2.9D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.705363 2 C pz 50 0.705363 3 C pz - 29 -0.644365 2 C s 44 0.644365 3 C s - 14 -0.632853 1 Fe pz 32 -0.605089 2 C pz - 47 -0.605089 3 C pz 65 -0.439492 4 O pz - 80 -0.439492 5 O pz 28 0.347351 2 C s + 35 0.705382 2 C pz 50 0.705382 3 C pz + 29 -0.644393 2 C s 44 0.644393 3 C s + 14 -0.632798 1 Fe pz 32 -0.605090 2 C pz + 47 -0.605090 3 C pz 65 -0.439503 4 O pz + 80 -0.439503 5 O pz 28 0.347347 2 C s - Vector 91 Occ=0.000000D+00 E= 5.626932D-01 Symmetry=a1' - MO Center= -2.5D-16, -2.6D-15, -6.4D-16, r^2= 6.2D+00 + Vector 91 Occ=0.000000D+00 E= 5.626947D-01 Symmetry=a1' + MO Center= -2.5D-15, 5.5D-15, -6.8D-15, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.027783 2 C s 44 1.027783 3 C s - 26 -0.786589 1 Fe dzz 89 -0.714871 6 C s - 104 -0.714871 7 C s 119 -0.714871 8 C s - 35 -0.577425 2 C pz 50 0.577425 3 C pz - 4 -0.539182 1 Fe s 5 0.507410 1 Fe s + 29 1.027825 2 C s 44 1.027825 3 C s + 26 -0.786538 1 Fe dzz 89 -0.714859 6 C s + 104 -0.714859 7 C s 119 -0.714859 8 C s + 35 -0.577430 2 C pz 50 0.577430 3 C pz + 4 -0.539096 1 Fe s 5 0.507239 1 Fe s - Vector 92 Occ=0.000000D+00 E= 5.984782D-01 Symmetry=e' - MO Center= 1.2D-01, -6.9D-01, -2.4D-15, r^2= 5.1D+00 + Vector 92 Occ=0.000000D+00 E= 5.984779D-01 Symmetry=e' + MO Center= 5.9D-01, -3.8D-01, 4.9D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.337025 1 Fe dxy 21 1.282740 1 Fe dxx - 24 -1.282740 1 Fe dyy 124 -0.911601 8 C py - 13 0.904553 1 Fe py 121 0.823910 8 C py - 93 -0.755345 6 C px 119 0.726057 8 C s - 108 0.642069 7 C px 169 0.510466 11 O py + 22 2.254879 1 Fe dxy 13 0.942791 1 Fe py + 21 0.906236 1 Fe dxx 24 -0.906236 1 Fe dyy + 93 -0.833499 6 C px 124 -0.776078 8 C py + 121 0.763313 8 C py 119 0.677560 8 C s + 109 0.647009 7 C py 89 -0.566469 6 C s - Vector 93 Occ=0.000000D+00 E= 5.984782D-01 Symmetry=e' - MO Center= -1.2D-01, 6.9D-01, -4.5D-16, r^2= 5.1D+00 + Vector 93 Occ=0.000000D+00 E= 5.984779D-01 Symmetry=e' + MO Center= -5.9D-01, 3.8D-01, -3.6D-17, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.565481 1 Fe dxy 12 0.904553 1 Fe px - 94 -0.821326 6 C py 123 0.701994 8 C px - 105 0.687868 7 C px 21 -0.668512 1 Fe dxx - 24 0.668512 1 Fe dyy 108 -0.663444 7 C px - 89 -0.644465 6 C s 104 0.613103 7 C s + 22 1.812471 1 Fe dxy 21 -1.127440 1 Fe dxx + 24 1.127440 1 Fe dyy 12 0.942791 1 Fe px + 108 -0.865446 7 C px 94 -0.809740 6 C py + 105 0.812305 7 C px 104 0.718240 7 C s + 123 0.557641 8 C px 124 0.500084 8 C py - Vector 94 Occ=0.000000D+00 E= 6.518727D-01 Symmetry=a1' - MO Center= 3.5D-14, 3.7D-15, -3.1D-14, r^2= 9.4D+00 + Vector 94 Occ=0.000000D+00 E= 6.518720D-01 Symmetry=a1' + MO Center= 1.3D-14, 1.8D-14, 8.8D-15, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 4.358298 1 Fe s 4 -3.440915 1 Fe s - 29 -2.166773 2 C s 44 -2.166773 3 C s + 5 4.358279 1 Fe s 4 -3.440931 1 Fe s + 29 -2.166706 2 C s 44 -2.166706 3 C s 21 -1.631031 1 Fe dxx 24 -1.631031 1 Fe dyy - 26 1.502335 1 Fe dzz 35 -1.355155 2 C pz - 50 1.355155 3 C pz 108 0.794051 7 C px + 26 1.502307 1 Fe dzz 35 -1.355168 2 C pz + 50 1.355168 3 C pz 108 0.794045 7 C px - Vector 95 Occ=0.000000D+00 E= 6.762558D-01 Symmetry=e' - MO Center= 4.6D-02, -5.9D-02, -2.7D-16, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 6.762560D-01 Symmetry=e' + MO Center= 4.6D-02, 5.9D-02, 2.3D-17, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.698028 1 Fe px 63 0.993543 4 O px - 78 0.993543 5 O px 33 -0.912186 2 C px - 48 -0.912186 3 C px 123 -0.657106 8 C px - 94 0.649550 6 C py 22 -0.641488 1 Fe dxy - 168 0.568641 11 O px 139 -0.520313 9 O py + 13 1.271810 1 Fe py 12 -1.129689 1 Fe px + 64 0.744152 4 O py 79 0.744152 5 O py + 34 -0.683214 2 C py 49 -0.683214 3 C py + 63 -0.660995 4 O px 78 -0.660995 5 O px + 33 0.606867 2 C px 48 0.606867 3 C px - Vector 96 Occ=0.000000D+00 E= 6.762558D-01 Symmetry=e' - MO Center= -4.6D-02, 5.9D-02, 6.7D-16, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 6.762560D-01 Symmetry=e' + MO Center= -4.6D-02, -5.9D-02, 4.2D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.698028 1 Fe py 64 0.993543 4 O py - 79 0.993543 5 O py 34 -0.912186 2 C py - 49 -0.912186 3 C py 93 0.658103 6 C px - 109 -0.617866 7 C py 22 -0.568847 1 Fe dxy - 154 0.537063 10 O py 138 -0.531980 9 O px + 12 1.271810 1 Fe px 13 1.129689 1 Fe py + 22 -0.855914 1 Fe dxy 63 0.744152 4 O px + 78 0.744152 5 O px 123 -0.694981 8 C px + 33 -0.683214 2 C px 48 -0.683214 3 C px + 109 -0.668987 7 C py 64 0.660995 4 O py - Vector 97 Occ=0.000000D+00 E= 6.812084D-01 Symmetry=e" - MO Center= -3.6D-01, 1.2D+00, 5.5D-17, r^2= 9.0D+00 + Vector 97 Occ=0.000000D+00 E= 6.812085D-01 Symmetry=e" + MO Center= 1.1D+00, -5.5D-01, -2.6D-13, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 -1.191550 7 C pz 155 1.181773 10 O pz - 95 1.171171 6 C pz 140 -1.161561 9 O pz - 152 -0.526823 10 O pz 137 0.517813 9 O pz - 23 -0.354036 1 Fe dxz 33 -0.184741 2 C px - 48 0.184741 3 C px 107 0.183126 7 C pz + 125 1.241636 8 C pz 170 -1.231446 11 O pz + 95 -1.110397 6 C pz 140 1.101283 9 O pz + 167 0.548966 11 O pz 137 -0.490941 9 O pz + 25 0.360109 1 Fe dyz 122 -0.190823 8 C pz + 34 0.187922 2 C py 49 -0.187922 3 C py - Vector 98 Occ=0.000000D+00 E= 6.812084D-01 Symmetry=e" - MO Center= 3.6D-01, -1.2D+00, 7.2D-15, r^2= 9.0D+00 + Vector 98 Occ=0.000000D+00 E= 6.812085D-01 Symmetry=e" + MO Center= -1.1D+00, 5.5D-01, -2.0D-15, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.364118 8 C pz 170 -1.352924 11 O pz - 95 -0.699708 6 C pz 140 0.693966 9 O pz - 110 -0.664410 7 C pz 155 0.658958 10 O pz - 167 0.603121 11 O pz 25 0.354036 1 Fe dyz - 137 -0.309364 9 O pz 152 -0.293757 10 O pz + 110 1.357947 7 C pz 155 -1.346802 10 O pz + 95 -0.792630 6 C pz 140 0.786125 9 O pz + 152 0.600391 10 O pz 125 -0.565317 8 C pz + 170 0.560677 11 O pz 23 0.360109 1 Fe dxz + 137 -0.350447 9 O pz 167 -0.249944 11 O pz - Vector 99 Occ=0.000000D+00 E= 7.214974D-01 Symmetry=a2' - MO Center= -1.2D-15, 3.9D-15, 5.7D-30, r^2= 1.1D+01 + Vector 99 Occ=0.000000D+00 E= 7.214971D-01 Symmetry=a2' + MO Center= 1.6D-12, -5.9D-14, 4.0D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.031140 7 C py 123 -1.031140 8 C px 154 -1.001810 10 O py 168 1.001810 11 O px 93 0.754847 6 C px 94 -0.754847 6 C py - 138 -0.733375 9 O px 139 0.733375 9 O py + 138 -0.733376 9 O px 139 0.733376 9 O py 151 0.413720 10 O py 165 -0.413720 11 O px - Vector 100 Occ=0.000000D+00 E= 7.367938D-01 Symmetry=a2" - MO Center= -1.5D-14, -6.6D-15, 5.1D-15, r^2= 9.7D+00 + Vector 100 Occ=0.000000D+00 E= 7.367946D-01 Symmetry=a2" + MO Center= 3.4D-15, 1.8D-14, 2.6D-15, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.038576 1 Fe pz 95 -1.114242 6 C pz - 110 -1.114242 7 C pz 125 -1.114242 8 C pz - 140 0.940092 9 O pz 155 0.940092 10 O pz - 170 0.940092 11 O pz 29 -0.796298 2 C s - 44 0.796298 3 C s 35 0.756892 2 C pz + 14 3.038562 1 Fe pz 95 -1.114243 6 C pz + 110 -1.114243 7 C pz 125 -1.114243 8 C pz + 140 0.940090 9 O pz 155 0.940090 10 O pz + 170 0.940090 11 O pz 29 -0.796276 2 C s + 44 0.796276 3 C s 35 0.756882 2 C pz - Vector 101 Occ=0.000000D+00 E= 7.402794D-01 Symmetry=e' - MO Center= -4.8D-01, 8.5D-01, -1.2D-12, r^2= 9.6D+00 + Vector 101 Occ=0.000000D+00 E= 7.402797D-01 Symmetry=e' + MO Center= 7.5D-01, -6.3D-01, -4.7D-13, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.605148 1 Fe dxy 109 2.314599 7 C py - 93 -1.770556 6 C px 21 1.718767 1 Fe dxx - 24 -1.718767 1 Fe dyy 154 -1.316024 10 O py - 94 1.239257 6 C py 138 0.941246 9 O px - 34 -0.900370 2 C py 49 -0.900370 3 C py + 22 2.917053 1 Fe dxy 123 2.412513 8 C px + 94 -1.688368 6 C py 21 -1.588580 1 Fe dxx + 24 1.588580 1 Fe dyy 168 -1.368167 11 O px + 93 1.093462 6 C px 33 -0.908053 2 C px + 48 -0.908053 3 C px 139 0.888337 9 O py - Vector 102 Occ=0.000000D+00 E= 7.402794D-01 Symmetry=e' - MO Center= 4.8D-01, -8.5D-01, -3.7D-15, r^2= 9.6D+00 + Vector 102 Occ=0.000000D+00 E= 7.402797D-01 Symmetry=e' + MO Center= -7.5D-01, 6.3D-01, 2.3D-13, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.437535 1 Fe dxy 123 2.539242 8 C px - 94 -1.491028 6 C py 168 -1.433623 11 O px - 21 -1.302574 1 Fe dxx 24 1.302574 1 Fe dyy - 109 1.149707 7 C py 33 -0.900370 2 C px - 48 -0.900370 3 C px 93 0.789970 6 C px + 22 3.177161 1 Fe dxy 109 2.482711 7 C py + 93 -1.601020 6 C px 21 1.458527 1 Fe dxx + 24 -1.458527 1 Fe dyy 154 -1.404915 10 O py + 94 0.953068 6 C py 123 0.926814 8 C px + 34 -0.908053 2 C py 49 -0.908053 3 C py - Vector 103 Occ=0.000000D+00 E= 7.908738D-01 Symmetry=e" - MO Center= 1.8D-02, 3.2D-02, 1.4D-12, r^2= 1.1D+01 + Vector 103 Occ=0.000000D+00 E= 7.908747D-01 Symmetry=e" + MO Center= -7.2D-03, -3.6D-02, -2.2D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.746587 1 Fe dyz 23 -2.822615 1 Fe dxz - 34 -2.541889 2 C py 49 2.541889 3 C py - 33 1.915015 2 C px 48 -1.915015 3 C px - 64 1.309139 4 O py 79 -1.309139 5 O py - 63 -0.986283 4 O px 78 0.986283 5 O px + 23 4.134681 1 Fe dxz 33 -2.805194 2 C px + 48 2.805194 3 C px 25 2.215511 1 Fe dyz + 34 -1.503124 2 C py 49 1.503124 3 C py + 63 1.444748 4 O px 78 -1.444748 5 O px + 64 0.774148 4 O py 79 -0.774148 5 O py - Vector 104 Occ=0.000000D+00 E= 7.908738D-01 Symmetry=e" - MO Center= -1.8D-02, -3.2D-02, -3.2D-14, r^2= 1.1D+01 + Vector 104 Occ=0.000000D+00 E= 7.908747D-01 Symmetry=e" + MO Center= 7.2D-03, 3.6D-02, 5.0D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.746587 1 Fe dxz 25 2.822615 1 Fe dyz - 33 -2.541889 2 C px 48 2.541889 3 C px - 34 -1.915015 2 C py 49 1.915015 3 C py - 63 1.309139 4 O px 78 -1.309139 5 O px - 64 0.986283 4 O py 79 -0.986283 5 O py + 25 4.134681 1 Fe dyz 34 -2.805194 2 C py + 49 2.805194 3 C py 23 -2.215511 1 Fe dxz + 33 1.503124 2 C px 48 -1.503124 3 C px + 64 1.444748 4 O py 79 -1.444748 5 O py + 63 -0.774148 4 O px 78 0.774148 5 O px - Vector 105 Occ=0.000000D+00 E= 8.096653D-01 Symmetry=a1' - MO Center= -8.4D-14, 3.8D-14, 5.5D-14, r^2= 6.0D+00 + Vector 105 Occ=0.000000D+00 E= 8.096657D-01 Symmetry=a1' + MO Center= -2.4D-15, -6.3D-17, -6.5D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.174238 1 Fe s 4 1.793976 1 Fe s - 26 -1.661928 1 Fe dzz 21 -1.297115 1 Fe dxx - 24 -1.297115 1 Fe dyy 35 0.627060 2 C pz - 50 -0.627060 3 C pz 65 -0.483235 4 O pz - 80 0.483235 5 O pz 89 0.410952 6 C s + 5 2.174219 1 Fe s 4 1.793975 1 Fe s + 26 -1.661926 1 Fe dzz 21 -1.297111 1 Fe dxx + 24 -1.297111 1 Fe dyy 35 0.627053 2 C pz + 50 -0.627053 3 C pz 65 -0.483235 4 O pz + 80 0.483235 5 O pz 89 0.410953 6 C s - Vector 106 Occ=0.000000D+00 E= 8.645799D-01 Symmetry=e' - MO Center= 4.9D-01, -3.8D-01, 1.7D-14, r^2= 6.7D+00 + Vector 106 Occ=0.000000D+00 E= 8.645794D-01 Symmetry=e' + MO Center= -3.4D-01, 5.2D-01, -1.3D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 6.543654 8 C s 89 -5.176741 6 C s - 22 4.329037 1 Fe dxy 13 3.698669 1 Fe py - 94 2.098878 6 C py 109 2.098619 7 C py - 124 2.099087 8 C py 21 1.909641 1 Fe dxx - 24 -1.909641 1 Fe dyy 104 -1.366913 7 C s + 104 6.441875 7 C s 89 -5.370320 6 C s + 22 4.490911 1 Fe dxy 12 3.685118 1 Fe px + 93 2.091204 6 C px 108 2.091399 7 C px + 123 2.090922 8 C px 21 -1.813769 1 Fe dxx + 24 1.813769 1 Fe dyy 103 -1.188201 7 C s - Vector 107 Occ=0.000000D+00 E= 8.645799D-01 Symmetry=e' - MO Center= -4.9D-01, 3.8D-01, -1.1D-14, r^2= 6.7D+00 + Vector 107 Occ=0.000000D+00 E= 8.645794D-01 Symmetry=e' + MO Center= 3.4D-01, -5.2D-01, 1.0D-15, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 6.766773 7 C s 89 -4.567168 6 C s - 22 3.819283 1 Fe dxy 12 3.698669 1 Fe px - 119 -2.199605 8 C s 21 -2.164518 1 Fe dxx - 24 2.164518 1 Fe dyy 93 2.098845 6 C px - 108 2.099104 7 C px 123 2.098636 8 C px + 119 6.819774 8 C s 89 -4.337881 6 C s + 13 3.685118 1 Fe py 22 3.627537 1 Fe dxy + 104 -2.481893 7 C s 21 2.245455 1 Fe dxx + 24 -2.245455 1 Fe dyy 94 2.091145 6 C py + 109 2.090951 7 C py 124 2.091428 8 C py - Vector 108 Occ=0.000000D+00 E= 9.895788D-01 Symmetry=a2" - MO Center= 9.9D-16, 1.2D-16, -2.7D-13, r^2= 8.7D+00 + Vector 108 Occ=0.000000D+00 E= 9.895802D-01 Symmetry=a2" + MO Center= -5.0D-16, -1.4D-15, -1.3D-14, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.240922 1 Fe pz 29 -6.886848 2 C s - 44 6.886848 3 C s 35 3.312779 2 C pz - 50 3.312779 3 C pz 28 1.281060 2 C s - 43 -1.281060 3 C s 65 -1.118695 4 O pz - 80 -1.118695 5 O pz 62 0.410347 4 O pz + 14 7.240903 1 Fe pz 29 -6.886813 2 C s + 44 6.886813 3 C s 35 3.312780 2 C pz + 50 3.312780 3 C pz 28 1.281058 2 C s + 43 -1.281058 3 C s 65 -1.118687 4 O pz + 80 -1.118687 5 O pz 62 0.410348 4 O pz - Vector 109 Occ=0.000000D+00 E= 1.090958D+00 Symmetry=a1' - MO Center= -1.2D-14, -1.2D-14, 2.9D-13, r^2= 8.0D+00 + Vector 109 Occ=0.000000D+00 E= 1.090959D+00 Symmetry=a1' + MO Center= -6.3D-14, -1.7D-14, -1.7D-14, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 6.480302 2 C s 44 6.480302 3 C s - 26 -5.019272 1 Fe dzz 89 -2.024457 6 C s - 104 -2.024457 7 C s 119 -2.024457 8 C s - 4 -1.809423 1 Fe s 35 -1.595644 2 C pz - 50 1.595644 3 C pz 28 -1.406615 2 C s + 29 6.480346 2 C s 44 6.480346 3 C s + 26 -5.019309 1 Fe dzz 89 -2.024440 6 C s + 104 -2.024440 7 C s 119 -2.024440 8 C s + 4 -1.809429 1 Fe s 35 -1.595631 2 C pz + 50 1.595631 3 C pz 28 -1.406617 2 C s - Vector 110 Occ=0.000000D+00 E= 1.092430D+00 Symmetry=a1" - MO Center= 1.7D-14, 6.6D-15, -1.2D-16, r^2= 4.8D+00 + Vector 110 Occ=0.000000D+00 E= 1.092429D+00 Symmetry=a1" + MO Center= 2.2D-14, 6.2D-15, -5.7D-17, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 0.885146 7 C dyz 128 -0.885146 8 C dxz 98 0.647972 6 C dxz 100 -0.647972 6 C dyz - 160 0.253761 10 O dyz 173 -0.253761 11 O dxz + 160 0.253760 10 O dyz 173 -0.253760 11 O dxz 113 0.237174 7 C dxz 130 -0.237174 8 C dyz 143 0.185766 9 O dxz 145 -0.185766 9 O dyz - Vector 111 Occ=0.000000D+00 E= 1.125544D+00 Symmetry=e" - MO Center= 1.3D-01, 5.3D-01, -2.7D-17, r^2= 5.3D+00 + Vector 111 Occ=0.000000D+00 E= 1.125545D+00 Symmetry=e" + MO Center= -1.1D-01, -5.4D-01, -1.7D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -0.787108 6 C pz 37 0.765889 2 C dxy - 52 -0.765889 3 C dxy 113 -0.630102 7 C dxz - 98 -0.620481 6 C dxz 110 0.586727 7 C pz - 100 -0.579118 6 C dyz 33 0.510553 2 C px - 48 -0.510553 3 C px 140 0.485500 9 O pz + 130 -0.821562 8 C dyz 125 0.795444 8 C pz + 113 0.566239 7 C dxz 110 -0.563292 7 C pz + 34 0.513803 2 C py 49 -0.513803 3 C py + 170 -0.490641 11 O pz 36 0.381644 2 C dxx + 39 -0.381644 2 C dyy 51 -0.381644 3 C dxx - Vector 112 Occ=0.000000D+00 E= 1.125544D+00 Symmetry=e" - MO Center= -1.3D-01, -5.3D-01, -2.6D-15, r^2= 5.3D+00 + Vector 112 Occ=0.000000D+00 E= 1.125545D+00 Symmetry=e" + MO Center= 1.1D-01, 5.4D-01, -9.2D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 -0.818865 8 C dyz 125 0.793184 8 C pz - 113 0.573563 7 C dxz 110 -0.570127 7 C pz - 34 0.510553 2 C py 49 -0.510553 3 C py - 170 -0.489248 11 O pz 36 0.382944 2 C dxx - 39 -0.382944 2 C dyy 51 -0.382944 3 C dxx + 95 -0.784467 6 C pz 37 0.763288 2 C dxy + 52 -0.763288 3 C dxy 113 -0.636732 7 C dxz + 98 -0.619349 6 C dxz 110 0.593282 7 C pz + 100 -0.576275 6 C dyz 33 0.513803 2 C px + 48 -0.513803 3 C px 140 0.483870 9 O pz Vector 113 Occ=0.000000D+00 E= 1.141334D+00 Symmetry=e" - MO Center= -4.2D-02, -5.1D-01, -1.0D-11, r^2= 4.7D+00 + MO Center= 2.7D-01, 4.4D-01, 5.7D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.938583 8 C dxz 115 0.552600 7 C dyz - 23 -0.538025 1 Fe dxz 98 0.467867 6 C dxz - 37 0.456738 2 C dxy 52 -0.456738 3 C dxy - 113 0.415796 7 C dxz 38 0.376209 2 C dxz - 53 0.376209 3 C dxz 130 0.310895 8 C dyz + 100 -0.730505 6 C dyz 98 0.677258 6 C dxz + 115 -0.644593 7 C dyz 128 0.466874 8 C dxz + 25 0.463444 1 Fe dyz 23 -0.369666 1 Fe dxz + 40 -0.323998 2 C dyz 55 -0.323998 3 C dyz + 38 0.258437 2 C dxz 53 0.258437 3 C dxz Vector 114 Occ=0.000000D+00 E= 1.141334D+00 Symmetry=e" - MO Center= 4.2D-02, 5.1D-01, 4.6D-16, r^2= 4.7D+00 + MO Center= -2.7D-01, -4.4D-01, 2.5D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 0.799035 7 C dyz 100 0.746963 6 C dyz - 98 -0.582663 6 C dxz 25 -0.538025 1 Fe dyz - 40 0.376209 2 C dyz 55 0.376209 3 C dyz - 130 0.276247 8 C dyz 128 -0.250768 8 C dxz - 23 0.248750 1 Fe dxz 143 -0.230239 9 O dxz + 128 0.851970 8 C dxz 115 0.726859 7 C dyz + 37 0.483625 2 C dxy 52 -0.483625 3 C dxy + 23 -0.463444 1 Fe dxz 113 0.401663 7 C dxz + 25 -0.369666 1 Fe dyz 130 0.367672 8 C dyz + 38 0.323998 2 C dxz 53 0.323998 3 C dxz - Vector 115 Occ=0.000000D+00 E= 1.144129D+00 Symmetry=e' - MO Center= -4.5D-01, -1.2D-01, 1.0D-11, r^2= 5.5D+00 + Vector 115 Occ=0.000000D+00 E= 1.144130D+00 Symmetry=e' + MO Center= 2.6D-02, 4.7D-01, 1.4D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.354250 7 C s 119 -0.994857 8 C s - 12 0.925180 1 Fe px 149 0.822739 10 O s - 108 0.758100 7 C px 164 -0.604400 11 O s - 21 -0.555078 1 Fe dxx 24 0.555078 1 Fe dyy - 13 -0.537569 1 Fe py 124 -0.523561 8 C py + 89 1.310650 6 C s 104 -1.089141 7 C s + 22 -1.072881 1 Fe dxy 12 -0.976885 1 Fe px + 134 0.796220 9 O s 108 -0.664337 7 C px + 149 -0.661654 10 O s 93 -0.612545 6 C px + 37 -0.504972 2 C dxy 38 -0.505751 2 C dxz - Vector 116 Occ=0.000000D+00 E= 1.144129D+00 Symmetry=e' - MO Center= 4.5D-01, 1.2D-01, 5.6D-14, r^2= 5.5D+00 + Vector 116 Occ=0.000000D+00 E= 1.144130D+00 Symmetry=e' + MO Center= -2.6D-02, -4.7D-01, 1.7D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 1.356258 6 C s 22 -1.110157 1 Fe dxy - 119 -0.989372 8 C s 13 -0.925180 1 Fe py - 134 0.823959 9 O s 94 -0.613748 6 C py - 124 -0.612359 8 C py 164 -0.601067 11 O s - 12 -0.537569 1 Fe px 37 -0.522575 2 C dxy + 119 1.385520 8 C s 13 0.976885 1 Fe py + 104 -0.884593 7 C s 164 0.841704 11 O s + 124 0.782707 8 C py 21 0.536440 1 Fe dxx + 24 -0.536440 1 Fe dyy 149 -0.537390 10 O s + 40 0.505751 2 C dyz 55 -0.505751 3 C dyz - Vector 117 Occ=0.000000D+00 E= 1.194232D+00 Symmetry=a2' - MO Center= -5.1D-15, 2.5D-15, 4.5D-18, r^2= 5.1D+00 + Vector 117 Occ=0.000000D+00 E= 1.194230D+00 Symmetry=a2' + MO Center= -8.2D-16, 4.1D-15, -3.7D-18, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 0.795902 7 C dxy 127 -0.795902 8 C dxy 96 -0.459514 6 C dxx 99 0.459514 6 C dyy 111 0.229757 7 C dxx 114 -0.229757 7 C dyy 126 0.229757 8 C dxx 129 -0.229757 8 C dyy - 157 -0.209157 10 O dxy 172 0.209157 11 O dxy + 157 -0.209156 10 O dxy 172 0.209156 11 O dxy - Vector 118 Occ=0.000000D+00 E= 1.208060D+00 Symmetry=e' - MO Center= -1.2D-01, -1.7D-01, 9.3D-17, r^2= 5.9D+00 + Vector 118 Occ=0.000000D+00 E= 1.208061D+00 Symmetry=e' + MO Center= 2.1D-01, -1.4D-02, -9.5D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.740787 1 Fe dxx 24 -1.740787 1 Fe dyy - 119 1.742729 8 C s 104 -1.577234 7 C s - 94 0.902334 6 C py 164 0.868815 11 O s - 13 0.828217 1 Fe py 109 0.825592 7 C py - 93 -0.815681 6 C px 149 -0.786310 10 O s + 22 3.181671 1 Fe dxy 89 -1.751678 6 C s + 119 1.564868 8 C s 109 1.154311 7 C py + 13 1.013176 1 Fe py 134 -0.873245 9 O s + 94 0.815135 6 C py 164 0.780117 11 O s + 124 0.743208 8 C py 21 0.722567 1 Fe dxx - Vector 119 Occ=0.000000D+00 E= 1.208060D+00 Symmetry=e' - MO Center= 1.2D-01, 1.7D-01, -3.2D-13, r^2= 5.9D+00 + Vector 119 Occ=0.000000D+00 E= 1.208061D+00 Symmetry=e' + MO Center= -2.1D-01, 1.4D-02, 1.4D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.481574 1 Fe dxy 89 -1.916781 6 C s - 104 1.101714 7 C s 123 0.988770 8 C px - 134 -0.955587 9 O s 109 0.859988 7 C py - 12 0.828217 1 Fe px 119 0.815068 8 C s - 13 0.696567 1 Fe py 108 0.652720 7 C px + 104 1.914808 7 C s 21 -1.590836 1 Fe dxx + 24 1.590836 1 Fe dyy 22 1.445134 1 Fe dxy + 119 -1.119186 8 C s 123 1.065228 8 C px + 12 1.013176 1 Fe px 93 0.993300 6 C px + 149 0.954569 10 O s 89 -0.795622 6 C s Vector 120 Occ=0.000000D+00 E= 1.298092D+00 Symmetry=e" - MO Center= -1.0D-01, -2.1D-01, -1.0D-15, r^2= 5.5D+00 + MO Center= 2.2D-01, 7.1D-02, -3.8D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 2.860576 1 Fe dxz 25 2.031014 1 Fe dyz - 33 -0.833481 2 C px 48 0.833481 3 C px - 128 -0.798034 8 C dxz 95 -0.753928 6 C pz - 115 -0.707261 7 C dyz 34 -0.591773 2 C py - 49 0.591773 3 C py 37 0.507436 2 C dxy + 23 3.000286 1 Fe dxz 25 -1.818211 1 Fe dyz + 33 -0.874174 2 C px 48 0.874174 3 C px + 110 0.734281 7 C pz 100 0.661962 6 C dyz + 113 0.585051 7 C dxz 125 -0.552086 8 C pz + 130 -0.542788 8 C dyz 34 0.529760 2 C py Vector 121 Occ=0.000000D+00 E= 1.298092D+00 Symmetry=e" - MO Center= 1.0D-01, 2.1D-01, -1.8D-17, r^2= 5.5D+00 + MO Center= -2.2D-01, -7.1D-02, 6.0D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.860576 1 Fe dyz 23 -2.031014 1 Fe dxz - 34 -0.833481 2 C py 49 0.833481 3 C py - 125 0.716850 8 C pz 98 0.642092 6 C dxz - 33 0.591773 2 C px 48 -0.591773 3 C px - 110 -0.588992 7 C pz 130 0.587283 8 C dyz + 25 3.000286 1 Fe dyz 23 1.818211 1 Fe dxz + 34 -0.874174 2 C py 49 0.874174 3 C py + 115 -0.806074 7 C dyz 95 -0.742684 6 C pz + 128 -0.676731 8 C dxz 33 -0.529760 2 C px + 48 0.529760 3 C px 98 0.528019 6 C dxz - Vector 122 Occ=0.000000D+00 E= 1.302478D+00 Symmetry=a1' - MO Center= -1.8D-14, -1.9D-14, 1.5D-14, r^2= 5.8D+00 + Vector 122 Occ=0.000000D+00 E= 1.302476D+00 Symmetry=a1' + MO Center= -1.1D-14, -2.7D-14, 3.6D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.155475 1 Fe dzz 35 -0.770102 2 C pz - 50 0.770102 3 C pz 89 -0.625074 6 C s - 104 -0.625074 7 C s 119 -0.625074 8 C s - 29 0.556905 2 C s 44 0.556905 3 C s - 108 -0.514035 7 C px 124 -0.514035 8 C py + 26 1.155514 1 Fe dzz 35 -0.770118 2 C pz + 50 0.770118 3 C pz 89 -0.625077 6 C s + 104 -0.625077 7 C s 119 -0.625077 8 C s + 29 0.556863 2 C s 44 0.556863 3 C s + 108 -0.514044 7 C px 124 -0.514044 8 C py - Vector 123 Occ=0.000000D+00 E= 1.344352D+00 Symmetry=e" - MO Center= -1.8D-01, 2.8D-01, 1.6D-09, r^2= 5.2D+00 + Vector 123 Occ=0.000000D+00 E= 1.344353D+00 Symmetry=e" + MO Center= -1.6D-01, 2.9D-01, -2.4D-10, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.457119 1 Fe dxz 33 -1.000387 2 C px - 48 1.000387 3 C px 38 0.833708 2 C dxz - 53 0.833708 3 C dxz 113 -0.628856 7 C dxz - 98 -0.396931 6 C dxz 110 -0.380105 7 C pz - 100 -0.369964 6 C dyz 63 0.361360 4 O px + 23 1.451302 1 Fe dxz 33 -0.996365 2 C px + 48 0.996365 3 C px 38 0.830352 2 C dxz + 53 0.830352 3 C dxz 113 -0.620911 7 C dxz + 98 -0.406089 6 C dxz 100 -0.380206 6 C dyz + 110 -0.375136 7 C pz 63 0.359905 4 O px - Vector 124 Occ=0.000000D+00 E= 1.344352D+00 Symmetry=e" - MO Center= 1.8D-01, -2.8D-01, 8.8D-16, r^2= 5.2D+00 + Vector 124 Occ=0.000000D+00 E= 1.344353D+00 Symmetry=e" + MO Center= 1.6D-01, -2.9D-01, -3.4D-12, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.457119 1 Fe dyz 34 -1.000387 2 C py - 49 1.000387 3 C py 40 0.833708 2 C dyz - 55 0.833708 3 C dyz 130 -0.665036 8 C dyz - 125 -0.403080 8 C pz 64 0.361360 4 O py - 79 -0.361360 5 O py 100 -0.324571 6 C dyz + 25 1.451302 1 Fe dyz 34 -0.996365 2 C py + 49 0.996365 3 C py 40 0.830352 2 C dyz + 55 0.830352 3 C dyz 130 -0.667711 8 C dyz + 125 -0.404856 8 C pz 64 0.359905 4 O py + 79 -0.359905 5 O py 100 -0.312489 6 C dyz - Vector 125 Occ=0.000000D+00 E= 1.344510D+00 Symmetry=e' - MO Center= -9.9D-02, -9.1D-02, -7.1D-13, r^2= 5.5D+00 + Vector 125 Occ=0.000000D+00 E= 1.344512D+00 Symmetry=e' + MO Center= -1.3D-01, 4.7D-02, 2.4D-10, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.207612 1 Fe dxx 24 -1.207612 1 Fe dyy - 149 -0.724459 10 O s 164 0.706240 11 O s - 94 0.653520 6 C py 93 -0.646711 6 C px - 38 -0.597852 2 C dxz 53 0.597852 3 C dxz - 40 0.572047 2 C dyz 55 -0.572047 3 C dyz + 22 1.303548 1 Fe dxy 21 -1.016964 1 Fe dxx + 24 1.016964 1 Fe dyy 149 0.825333 10 O s + 38 0.808316 2 C dxz 53 -0.808316 3 C dxz + 123 0.763076 8 C px 94 -0.630782 6 C py + 93 0.464178 6 C px 134 -0.445822 9 O s - Vector 126 Occ=0.000000D+00 E= 1.344510D+00 Symmetry=e' - MO Center= 9.9D-02, 9.1D-02, -1.6D-09, r^2= 5.5D+00 + Vector 126 Occ=0.000000D+00 E= 1.344512D+00 Symmetry=e' + MO Center= 1.3D-01, -4.7D-02, 4.4D-12, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.415224 1 Fe dxy 134 -0.826014 9 O s - 109 0.806058 7 C py 123 0.788628 8 C px - 40 0.597852 2 C dyz 55 -0.597852 3 C dyz - 37 -0.575990 2 C dxy 52 -0.575990 3 C dxy - 38 0.572047 2 C dxz 53 -0.572047 3 C dxz + 22 2.033929 1 Fe dxy 109 0.884713 7 C py + 40 0.808316 2 C dyz 55 -0.808316 3 C dyz + 164 0.733901 11 O s 134 -0.695617 9 O s + 21 0.651774 1 Fe dxx 24 -0.651774 1 Fe dyy + 37 -0.485058 2 C dxy 52 -0.485058 3 C dxy - Vector 127 Occ=0.000000D+00 E= 1.405747D+00 Symmetry=e' - MO Center= -1.1D+00, -5.1D-01, -7.2D-14, r^2= 8.4D+00 + Vector 127 Occ=0.000000D+00 E= 1.405751D+00 Symmetry=e' + MO Center= -1.2D+00, -4.3D-02, 3.9D-15, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 3.943701 10 O s 104 -3.352727 7 C s - 164 -3.197917 11 O s 119 2.718701 8 C s - 21 2.376079 1 Fe dxx 24 -2.376079 1 Fe dyy - 108 1.565318 7 C px 124 -1.436236 8 C py - 94 1.401553 6 C py 148 1.308618 10 O s + 149 4.144010 10 O s 104 -3.523039 7 C s + 164 -2.608577 11 O s 21 2.246722 1 Fe dxx + 24 -2.246722 1 Fe dyy 119 2.217688 8 C s + 22 -1.769704 1 Fe dxy 108 1.551932 7 C px + 94 1.543158 6 C py 134 -1.535433 9 O s - Vector 128 Occ=0.000000D+00 E= 1.405747D+00 Symmetry=e' - MO Center= 1.1D+00, 5.1D-01, 2.9D-15, r^2= 8.4D+00 + Vector 128 Occ=0.000000D+00 E= 1.405751D+00 Symmetry=e' + MO Center= 1.2D+00, 4.3D-02, 6.7D-15, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 4.752158 1 Fe dxy 134 4.123215 9 O s - 89 -3.505341 6 C s 164 -2.707476 11 O s - 119 2.301753 8 C s 109 1.711479 7 C py - 123 1.537622 8 C px 149 -1.415740 10 O s - 133 1.368186 9 O s 93 -1.300168 6 C px + 22 4.493444 1 Fe dxy 134 3.898608 9 O s + 89 -3.314410 6 C s 164 -3.279028 11 O s + 119 2.787672 8 C s 109 1.715105 7 C py + 93 -1.472196 6 C px 123 1.357141 8 C px + 133 1.293652 9 O s 163 -1.088060 11 O s - Vector 129 Occ=0.000000D+00 E= 1.423767D+00 Symmetry=a2" - MO Center= 9.1D-15, 5.8D-15, -2.1D-13, r^2= 6.7D+00 + Vector 129 Occ=0.000000D+00 E= 1.423758D+00 Symmetry=a2" + MO Center= -9.3D-14, -2.2D-14, 5.8D-15, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.894460 1 Fe pz 29 -2.559226 2 C s - 44 2.559226 3 C s 59 2.122654 4 O s - 74 -2.122654 5 O s 58 0.796309 4 O s - 73 -0.796309 5 O s 113 -0.717524 7 C dxz - 130 -0.717524 8 C dyz 65 -0.526467 4 O pz + 14 2.894713 1 Fe pz 29 -2.560557 2 C s + 44 2.560557 3 C s 59 2.124182 4 O s + 74 -2.124182 5 O s 58 0.796826 4 O s + 73 -0.796826 5 O s 113 -0.717341 7 C dxz + 130 -0.717341 8 C dyz 65 -0.526778 4 O pz - Vector 130 Occ=0.000000D+00 E= 1.453582D+00 Symmetry=a2" - MO Center= 2.6D-14, -1.4D-13, -2.3D-14, r^2= 8.4D+00 + Vector 130 Occ=0.000000D+00 E= 1.453561D+00 Symmetry=a2" + MO Center= -1.2D-14, -1.8D-15, -7.5D-13, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 3.348321 4 O s 74 -3.348321 5 O s - 29 -2.899097 2 C s 44 2.899097 3 C s - 58 1.144952 4 O s 73 -1.144952 5 O s - 65 -0.670726 4 O pz 80 -0.670726 5 O pz - 95 0.603408 6 C pz 110 0.603408 7 C pz + 59 3.347451 4 O s 74 -3.347451 5 O s + 29 -2.898031 2 C s 44 2.898031 3 C s + 58 1.144615 4 O s 73 -1.144615 5 O s + 65 -0.670514 4 O pz 80 -0.670514 5 O pz + 95 0.603490 6 C pz 110 0.603490 7 C pz Vector 131 Occ=0.000000D+00 E= 1.459883D+00 Symmetry=e' - MO Center= 5.7D-01, 2.5D-01, 1.5D-14, r^2= 5.6D+00 + MO Center= -4.9D-01, -3.8D-01, -3.3D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.624006 1 Fe px 13 -1.107292 1 Fe py - 104 1.099840 7 C s 21 1.054468 1 Fe dxx - 24 -1.054468 1 Fe dyy 94 0.980514 6 C py - 119 -0.883239 8 C s 93 -0.845315 6 C px - 149 -0.811077 10 O s 123 -0.726952 8 C px + 22 2.141957 1 Fe dxy 13 -1.474086 1 Fe py + 12 -1.300245 1 Fe px 109 1.195831 7 C py + 89 1.163106 6 C s 123 1.130879 8 C px + 134 -0.857793 9 O s 112 0.797927 7 C dxy + 127 0.733235 8 C dxy 119 -0.644670 8 C s Vector 132 Occ=0.000000D+00 E= 1.459883D+00 Symmetry=e' - MO Center= -5.7D-01, -2.5D-01, -8.6D-16, r^2= 5.6D+00 + MO Center= 4.9D-01, 3.8D-01, 4.3D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.108937 1 Fe dxy 13 -1.624006 1 Fe py - 109 1.241917 7 C py 89 1.144931 6 C s - 12 -1.107292 1 Fe px 123 1.048851 8 C px - 112 0.849860 7 C dxy 134 -0.844330 9 O s - 119 -0.760048 8 C s 127 0.657569 8 C dxy + 12 1.474086 1 Fe px 13 -1.300245 1 Fe py + 21 1.070979 1 Fe dxx 24 -1.070979 1 Fe dyy + 104 1.043720 7 C s 119 -0.970839 8 C s + 94 0.949982 6 C py 93 -0.904501 6 C px + 149 -0.769746 10 O s 164 0.715996 11 O s - Vector 133 Occ=0.000000D+00 E= 1.483645D+00 Symmetry=a1' - MO Center= 4.5D-13, -1.0D-13, -2.9D-14, r^2= 9.2D+00 + Vector 133 Occ=0.000000D+00 E= 1.483637D+00 Symmetry=a1' + MO Center= -6.1D-13, 3.5D-13, 1.2D-13, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.890629 1 Fe s 89 -4.126409 6 C s - 104 -4.126409 7 C s 119 -4.126409 8 C s - 26 3.847158 1 Fe dzz 5 -3.323090 1 Fe s - 29 -2.862096 2 C s 44 -2.862096 3 C s - 134 2.861208 9 O s 149 2.861208 10 O s + 4 4.890031 1 Fe s 89 -4.126401 6 C s + 104 -4.126401 7 C s 119 -4.126401 8 C s + 26 3.846299 1 Fe dzz 5 -3.322661 1 Fe s + 29 -2.861160 2 C s 44 -2.861160 3 C s + 134 2.861373 9 O s 149 2.861373 10 O s - Vector 134 Occ=0.000000D+00 E= 1.562881D+00 Symmetry=a1' - MO Center= 2.2D-14, 1.6D-14, 1.6D-13, r^2= 1.0D+01 + Vector 134 Occ=0.000000D+00 E= 1.562902D+00 Symmetry=a1' + MO Center= 9.7D-14, 3.9D-14, 5.0D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 6.431574 1 Fe dzz 29 -6.201145 2 C s - 44 -6.201145 3 C s 4 5.919335 1 Fe s - 5 -4.903986 1 Fe s 59 3.400952 4 O s - 74 3.400952 5 O s 21 1.407241 1 Fe dxx - 24 1.407241 1 Fe dyy 134 -1.356308 9 O s + 26 6.431976 1 Fe dzz 29 -6.200890 2 C s + 44 -6.200890 3 C s 4 5.921128 1 Fe s + 5 -4.905657 1 Fe s 59 3.400418 4 O s + 74 3.400418 5 O s 21 1.408097 1 Fe dxx + 24 1.408097 1 Fe dyy 134 -1.356153 9 O s - Vector 135 Occ=0.000000D+00 E= 1.705764D+00 Symmetry=a1' - MO Center= 7.8D-14, 6.7D-14, 6.8D-14, r^2= 9.3D+00 + Vector 135 Occ=0.000000D+00 E= 1.705783D+00 Symmetry=a1' + MO Center= 1.0D-13, -9.1D-15, 8.5D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.023296 1 Fe s 4 -6.230081 1 Fe s - 21 -3.247379 1 Fe dxx 24 -3.247379 1 Fe dyy - 59 3.245418 4 O s 74 3.245418 5 O s - 29 -3.153586 2 C s 44 -3.153586 3 C s - 35 -1.989786 2 C pz 50 1.989786 3 C pz + 5 7.022350 1 Fe s 4 -6.228949 1 Fe s + 21 -3.247065 1 Fe dxx 24 -3.247065 1 Fe dyy + 59 3.245876 4 O s 74 3.245876 5 O s + 29 -3.154544 2 C s 44 -3.154544 3 C s + 35 -1.989877 2 C pz 50 1.989877 3 C pz - Vector 136 Occ=0.000000D+00 E= 1.760605D+00 Symmetry=a1" - MO Center= -4.8D-16, -5.4D-16, 4.1D-17, r^2= 8.9D+00 + Vector 136 Occ=0.000000D+00 E= 1.760604D+00 Symmetry=a1" + MO Center= -4.2D-16, -5.1D-16, -6.4D-18, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 0.950555 10 O dyz 173 -0.950555 11 O dxz @@ -5951,157 +5963,157 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 158 0.254701 10 O dxz 175 -0.254701 11 O dyz Vector 137 Occ=0.000000D+00 E= 1.761160D+00 Symmetry=e' - MO Center= -6.1D-01, 1.6D-01, 6.3D-15, r^2= 8.2D+00 + MO Center= 4.1D-01, 4.8D-01, 7.7D-16, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.508066 1 Fe dxy 161 -0.470451 10 O dzz - 21 -0.442953 1 Fe dxx 24 0.442953 1 Fe dyy - 67 0.423554 4 O dxy 82 0.423554 5 O dxy - 159 0.422589 10 O dyy 66 -0.369272 4 O dxx - 69 0.369272 4 O dyy 81 -0.369272 5 O dxx + 22 1.020462 1 Fe dxy 67 0.850659 4 O dxy + 82 0.850659 5 O dxy 37 -0.483076 2 C dxy + 52 -0.483076 3 C dxy 142 0.471215 9 O dxy + 146 0.470103 9 O dzz 123 0.396828 8 C px + 109 0.384479 7 C py 97 -0.369028 6 C dxy Vector 138 Occ=0.000000D+00 E= 1.761160D+00 Symmetry=e' - MO Center= 6.1D-01, -1.6D-01, -2.4D-16, r^2= 8.2D+00 + MO Center= -4.1D-01, -4.8D-01, 2.3D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.885905 1 Fe dxy 67 0.738544 4 O dxy - 82 0.738544 5 O dxy 37 -0.419406 2 C dxy - 52 -0.419406 3 C dxy 109 0.416145 7 C py - 142 0.409067 9 O dxy 146 0.408103 9 O dzz - 176 -0.406742 11 O dzz 171 0.372566 11 O dxx + 21 0.510231 1 Fe dxx 24 -0.510231 1 Fe dyy + 66 0.425329 4 O dxx 69 -0.425329 4 O dyy + 81 0.425329 5 O dxx 84 -0.425329 5 O dyy + 176 -0.416505 11 O dzz 161 0.397737 10 O dzz + 171 0.367537 11 O dxx 159 -0.349691 10 O dyy - Vector 139 Occ=0.000000D+00 E= 1.761292D+00 Symmetry=e" - MO Center= -3.7D-03, -9.5D-03, -1.7D-14, r^2= 8.6D+00 + Vector 139 Occ=0.000000D+00 E= 1.761294D+00 Symmetry=e" + MO Center= -1.0D-02, 7.9D-04, -1.0D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.579120 4 O dxx 69 -0.579120 4 O dyy - 81 -0.579120 5 O dxx 84 0.579120 5 O dyy - 25 -0.307808 1 Fe dyz 36 -0.298642 2 C dxx - 39 0.298642 2 C dyy 51 0.298642 3 C dxx - 54 -0.298642 3 C dyy 67 0.243171 4 O dxy + 66 0.537514 4 O dxx 69 -0.537514 4 O dyy + 81 -0.537514 5 O dxx 84 0.537514 5 O dyy + 67 -0.494940 4 O dxy 82 0.494940 5 O dxy + 23 0.344825 1 Fe dxz 36 -0.277187 2 C dxx + 39 0.277187 2 C dyy 51 0.277187 3 C dxx - Vector 140 Occ=0.000000D+00 E= 1.761292D+00 Symmetry=e" - MO Center= 3.7D-03, 9.5D-03, 9.2D-16, r^2= 8.6D+00 + Vector 140 Occ=0.000000D+00 E= 1.761294D+00 Symmetry=e" + MO Center= 1.0D-02, -7.9D-04, -6.3D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.158239 4 O dxy 82 -1.158239 5 O dxy - 37 -0.597283 2 C dxy 52 0.597283 3 C dxy - 23 -0.307808 1 Fe dxz 95 0.234021 6 C pz - 25 -0.200987 1 Fe dyz 110 -0.159561 7 C pz - 66 -0.121586 4 O dxx 69 0.121586 4 O dyy + 67 1.075027 4 O dxy 82 -1.075027 5 O dxy + 37 -0.554374 2 C dxy 52 0.554374 3 C dxy + 25 -0.344825 1 Fe dyz 66 0.247470 4 O dxx + 69 -0.247470 4 O dyy 81 -0.247470 5 O dxx + 84 0.247470 5 O dyy 95 0.217208 6 C pz - Vector 141 Occ=0.000000D+00 E= 1.772379D+00 Symmetry=e" - MO Center= 1.4D+00, 3.1D-01, -1.0D-15, r^2= 6.8D+00 + Vector 141 Occ=0.000000D+00 E= 1.772378D+00 Symmetry=e" + MO Center= -9.2D-01, -1.0D+00, 2.5D-17, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 173 0.946471 11 O dxz 145 -0.932408 9 O dyz - 143 0.922798 9 O dxz 23 0.617803 1 Fe dxz - 100 0.500317 6 C dyz 128 -0.495569 8 C dxz - 98 -0.482475 6 C dxz 25 -0.340669 1 Fe dyz - 160 -0.310122 10 O dyz 175 0.271161 11 O dyz + 173 1.164667 11 O dxz 160 1.125259 10 O dyz + 128 -0.620960 8 C dxz 115 -0.600522 7 C dyz + 23 0.513672 1 Fe dxz 25 0.483613 1 Fe dyz + 175 0.300073 11 O dyz 158 0.288192 10 O dxz + 95 -0.200762 6 C pz 130 -0.144111 8 C dyz - Vector 142 Occ=0.000000D+00 E= 1.772379D+00 Symmetry=e" - MO Center= -1.4D+00, -3.1D-01, 3.6D-17, r^2= 6.8D+00 + Vector 142 Occ=0.000000D+00 E= 1.772378D+00 Symmetry=e" + MO Center= 9.2D-01, 1.0D+00, 1.6D-17, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 160 1.282075 10 O dyz 173 0.918741 11 O dxz - 115 -0.681191 7 C dyz 25 0.617803 1 Fe dyz - 128 -0.492758 8 C dxz 23 0.340669 1 Fe dxz - 158 0.337458 10 O dxz 143 -0.284828 9 O dxz - 145 0.251590 9 O dyz 175 0.227917 11 O dyz + 143 0.965683 9 O dxz 145 -0.964640 9 O dyz + 160 -0.688246 10 O dyz 173 0.619226 11 O dxz + 25 -0.513672 1 Fe dyz 98 -0.512260 6 C dxz + 100 0.510325 6 C dyz 23 0.483613 1 Fe dxz + 115 0.357451 7 C dyz 128 -0.320635 8 C dxz - Vector 143 Occ=0.000000D+00 E= 1.782371D+00 Symmetry=e' - MO Center= 1.1D-01, 7.7D-01, -1.8D-14, r^2= 7.9D+00 + Vector 143 Occ=0.000000D+00 E= 1.782372D+00 Symmetry=e' + MO Center= 2.9D-01, -7.3D-01, 1.6D-16, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.739929 4 O dxy 82 0.739929 5 O dxy - 89 0.595134 6 C s 104 -0.469565 7 C s - 142 -0.464997 9 O dxy 146 -0.443674 9 O dzz - 134 -0.416919 9 O s 37 -0.404650 2 C dxy - 52 -0.404650 3 C dxy 159 -0.367750 10 O dyy + 119 0.626364 8 C s 171 0.495002 11 O dxx + 176 -0.466924 11 O dzz 164 -0.438799 11 O s + 67 -0.428378 4 O dxy 82 -0.428378 5 O dxy + 89 -0.344536 6 C s 131 0.337826 8 C dzz + 66 -0.325971 4 O dxx 69 0.325971 4 O dyy - Vector 144 Occ=0.000000D+00 E= 1.782371D+00 Symmetry=e' - MO Center= -1.1D-01, -7.7D-01, 2.2D-14, r^2= 7.9D+00 + Vector 144 Occ=0.000000D+00 E= 1.782372D+00 Symmetry=e' + MO Center= -2.9D-01, 7.3D-01, 1.2D-15, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 0.614705 8 C s 171 0.487211 11 O dxx - 176 -0.458264 11 O dzz 164 -0.430629 11 O s - 104 -0.416098 7 C s 66 -0.369965 4 O dxx - 69 0.369965 4 O dyy 81 -0.369965 5 O dxx - 84 0.369965 5 O dyy 131 0.331553 8 C dzz + 67 0.651943 4 O dxy 82 0.651943 5 O dxy + 104 -0.560549 7 C s 89 0.524345 6 C s + 159 -0.440835 10 O dyy 161 0.417863 10 O dzz + 142 -0.409658 9 O dxy 146 -0.390874 9 O dzz + 149 0.392693 10 O s 134 -0.367329 9 O s - Vector 145 Occ=0.000000D+00 E= 1.796948D+00 Symmetry=a1' - MO Center= 2.7D-14, -5.5D-14, -2.3D-15, r^2= 8.5D+00 + Vector 145 Occ=0.000000D+00 E= 1.796949D+00 Symmetry=a1' + MO Center= 5.7D-16, 9.2D-16, 1.5D-14, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.672298 2 C s 44 1.672298 3 C s - 26 -1.151819 1 Fe dzz 59 -1.063477 4 O s - 74 -1.063477 5 O s 146 0.475091 9 O dzz - 161 0.475091 10 O dzz 176 0.475091 11 O dzz - 58 -0.444285 4 O s 73 -0.444285 5 O s + 29 1.672777 2 C s 44 1.672777 3 C s + 26 -1.152096 1 Fe dzz 59 -1.063823 4 O s + 74 -1.063823 5 O s 146 0.475088 9 O dzz + 161 0.475088 10 O dzz 176 0.475088 11 O dzz + 58 -0.444385 4 O s 73 -0.444385 5 O s - Vector 146 Occ=0.000000D+00 E= 1.996828D+00 Symmetry=e' - MO Center= 3.3D-01, -8.1D-01, 1.3D-16, r^2= 4.6D+00 + Vector 146 Occ=0.000000D+00 E= 1.996827D+00 Symmetry=e' + MO Center= -4.6D-01, 7.5D-01, -1.4D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.367264 8 C s 13 1.949307 1 Fe py - 89 -1.313161 6 C s 104 -1.054103 7 C s - 124 1.038023 8 C py 163 0.968999 11 O s - 97 -0.894861 6 C dxy 129 0.829501 8 C dyy - 164 0.826455 11 O s 127 -0.805923 8 C dxy + 104 2.203302 7 C s 12 1.974697 1 Fe px + 89 -1.862427 6 C s 97 -1.269166 6 C dxy + 108 0.974548 7 C px 148 0.901892 10 O s + 22 0.862442 1 Fe dxy 111 0.773007 7 C dxx + 149 0.769222 10 O s 133 -0.762360 9 O s - Vector 147 Occ=0.000000D+00 E= 1.996828D+00 Symmetry=e' - MO Center= -3.3D-01, 8.1D-01, 2.9D-15, r^2= 4.6D+00 + Vector 147 Occ=0.000000D+00 E= 1.996827D+00 Symmetry=e' + MO Center= 4.6D-01, -7.5D-01, 1.1D-14, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.124894 7 C s 89 -1.975327 6 C s - 12 1.949307 1 Fe px 97 -1.346097 6 C dxy - 108 0.942215 7 C px 22 0.914732 1 Fe dxy - 148 0.869789 10 O s 133 -0.808566 9 O s - 111 0.745762 7 C dxx 149 0.741840 10 O s + 119 2.347350 8 C s 13 1.974697 1 Fe py + 89 -1.468881 6 C s 124 1.031490 8 C py + 97 -1.000981 6 C dxy 163 0.960857 11 O s + 104 -0.878469 7 C s 129 0.822776 8 C dyy + 164 0.819513 11 O s 127 -0.798284 8 C dxy - Vector 148 Occ=0.000000D+00 E= 2.000124D+00 Symmetry=a2" - MO Center= -1.5D-15, 4.7D-15, -3.1D-13, r^2= 5.5D+00 + Vector 148 Occ=0.000000D+00 E= 2.000127D+00 Symmetry=a2" + MO Center= 7.8D-16, 2.3D-16, 4.6D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.736227 1 Fe pz 29 -3.135672 2 C s - 44 3.135672 3 C s 35 1.519281 2 C pz - 50 1.519281 3 C pz 41 -0.826888 2 C dzz - 56 0.826888 3 C dzz 58 -0.817151 4 O s - 73 0.817151 5 O s 59 -0.674045 4 O s + 14 3.736217 1 Fe pz 29 -3.135680 2 C s + 44 3.135680 3 C s 35 1.519268 2 C pz + 50 1.519268 3 C pz 41 -0.826887 2 C dzz + 56 0.826887 3 C dzz 58 -0.817139 4 O s + 73 0.817139 5 O s 59 -0.674027 4 O s - Vector 149 Occ=0.000000D+00 E= 2.027731D+00 Symmetry=a1' - MO Center= 1.7D-14, 5.8D-14, 3.2D-13, r^2= 4.8D+00 + Vector 149 Occ=0.000000D+00 E= 2.027732D+00 Symmetry=a1' + MO Center= 1.3D-15, 1.2D-14, 6.1D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.128393 2 C s 44 2.128393 3 C s - 26 -1.020912 1 Fe dzz 89 -0.896440 6 C s - 104 -0.896440 7 C s 119 -0.896440 8 C s - 97 -0.706736 6 C dxy 41 0.698040 2 C dzz - 56 0.698040 3 C dzz 58 0.583835 4 O s + 29 2.128331 2 C s 44 2.128331 3 C s + 26 -1.020846 1 Fe dzz 89 -0.896488 6 C s + 104 -0.896488 7 C s 119 -0.896488 8 C s + 97 -0.706742 6 C dxy 41 0.698036 2 C dzz + 56 0.698036 3 C dzz 58 0.583839 4 O s - Vector 150 Occ=0.000000D+00 E= 2.243467D+00 Symmetry=e" - MO Center= -6.2D-01, 3.0D-01, -8.9D-16, r^2= 8.2D+00 + Vector 150 Occ=0.000000D+00 E= 2.243468D+00 Symmetry=e" + MO Center= 6.9D-01, 1.9D-03, -1.6D-12, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 158 1.191350 10 O dxz 68 1.056671 4 O dxz - 83 1.056671 5 O dxz 113 0.861423 7 C dxz - 38 0.769716 2 C dxz 53 0.769716 3 C dxz - 143 0.516206 9 O dxz 145 0.502716 9 O dyz - 175 -0.492356 11 O dyz 100 0.378639 6 C dyz + 70 0.989044 4 O dyz 85 0.989044 5 O dyz + 175 0.950232 11 O dyz 145 0.812997 9 O dyz + 143 0.806673 9 O dxz 40 0.720455 2 C dyz + 55 0.720455 3 C dyz 130 0.683518 8 C dyz + 98 0.590687 6 C dxz 100 0.581322 6 C dyz - Vector 151 Occ=0.000000D+00 E= 2.243467D+00 Symmetry=e" - MO Center= 6.2D-01, -3.0D-01, -1.3D-14, r^2= 8.2D+00 + Vector 151 Occ=0.000000D+00 E= 2.243468D+00 Symmetry=e" + MO Center= -6.9D-01, -1.9D-03, -1.7D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 1.090711 11 O dyz 70 1.056671 4 O dyz - 85 1.056671 5 O dyz 130 0.786480 8 C dyz - 40 0.769716 2 C dyz 55 0.769716 3 C dyz - 145 0.717483 9 O dyz 143 0.707840 9 O dxz - 98 0.522828 6 C dxz 100 0.508548 6 C dyz + 158 1.185845 10 O dxz 68 0.989044 4 O dxz + 83 0.989044 5 O dxz 113 0.858972 7 C dxz + 175 -0.727440 11 O dyz 38 0.720455 2 C dxz + 53 0.720455 3 C dxz 130 -0.531685 8 C dyz + 70 -0.411310 4 O dyz 85 -0.411310 5 O dyz Vector 152 Occ=0.000000D+00 E= 2.262028D+00 Symmetry=a2' - MO Center= 2.1D-13, 7.1D-14, 2.7D-20, r^2= 8.7D+00 + MO Center= -7.8D-13, -7.6D-13, -2.3D-22, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 1.069004 10 O dxy 172 -1.069004 11 O dxy @@ -6110,245 +6122,245 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 96 -0.449584 6 C dxx 99 0.449584 6 C dyy 154 0.352849 10 O py 168 -0.352849 11 O px - Vector 153 Occ=0.000000D+00 E= 2.270943D+00 Symmetry=e' - MO Center= 2.4D-01, 1.8D-02, 5.0D-14, r^2= 8.4D+00 + Vector 153 Occ=0.000000D+00 E= 2.270945D+00 Symmetry=e' + MO Center= 1.4D-01, 1.9D-01, 1.7D-12, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 1.241220 4 O dxz 83 -1.241220 5 O dxz - 38 0.956661 2 C dxz 53 -0.956661 3 C dxz - 70 -0.569203 4 O dyz 85 0.569203 5 O dyz - 172 0.483790 11 O dxy 40 -0.438709 2 C dyz - 55 0.438709 3 C dyz 63 -0.351706 4 O px + 70 1.033352 4 O dyz 85 -1.033352 5 O dyz + 68 -0.892629 4 O dxz 83 0.892629 5 O dxz + 40 0.796449 2 C dyz 55 -0.796449 3 C dyz + 38 -0.687988 2 C dxz 53 0.687988 3 C dxz + 141 0.366503 9 O dxx 144 -0.366715 9 O dyy - Vector 154 Occ=0.000000D+00 E= 2.270943D+00 Symmetry=e' - MO Center= -2.4D-01, -1.8D-02, 1.5D-14, r^2= 8.4D+00 + Vector 154 Occ=0.000000D+00 E= 2.270945D+00 Symmetry=e' + MO Center= -1.4D-01, -1.9D-01, -1.4D-14, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 1.241220 4 O dyz 85 -1.241220 5 O dyz - 40 0.956661 2 C dyz 55 -0.956661 3 C dyz - 157 0.629396 10 O dxy 68 0.569203 4 O dxz - 83 -0.569203 5 O dxz 38 0.438709 2 C dxz - 53 -0.438709 3 C dxz 112 0.428160 7 C dxy + 68 1.033352 4 O dxz 83 -1.033352 5 O dxz + 70 0.892629 4 O dyz 85 -0.892629 5 O dyz + 38 0.796449 2 C dxz 53 -0.796449 3 C dxz + 40 0.687988 2 C dyz 55 -0.687988 3 C dyz + 172 0.577562 11 O dxy 157 0.532457 10 O dxy Vector 155 Occ=0.000000D+00 E= 2.317151D+00 Symmetry=a2" - MO Center= -1.4D-13, -1.2D-13, 8.8D-15, r^2= 8.4D+00 + MO Center= 9.2D-14, -1.2D-13, -1.6D-14, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.608325 1 Fe pz 29 -1.385218 2 C s - 44 1.385218 3 C s 158 -1.140982 10 O dxz - 175 -1.140982 11 O dyz 113 -0.974901 7 C dxz - 130 -0.974901 8 C dyz 143 0.835257 9 O dxz - 145 0.835257 9 O dyz 98 0.713677 6 C dxz + 14 1.608342 1 Fe pz 29 -1.385230 2 C s + 44 1.385230 3 C s 158 -1.140983 10 O dxz + 175 -1.140983 11 O dyz 113 -0.974903 7 C dxz + 130 -0.974903 8 C dyz 143 0.835258 9 O dxz + 145 0.835258 9 O dyz 98 0.713679 6 C dxz Vector 156 Occ=0.000000D+00 E= 2.327657D+00 Symmetry=e" - MO Center= 5.5D-01, -3.6D-01, -8.9D-15, r^2= 7.9D+00 + MO Center= 6.3D-01, -1.8D-01, -5.6D-15, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 -1.109987 11 O dyz 70 1.070925 4 O dyz - 85 1.070925 5 O dyz 130 -0.878962 8 C dyz - 40 0.807335 2 C dyz 55 0.807335 3 C dyz - 25 -0.763326 1 Fe dyz 34 0.676412 2 C py - 49 -0.676412 3 C py 143 -0.674205 9 O dxz + 70 1.042302 4 O dyz 85 1.042302 5 O dyz + 175 -1.033391 11 O dyz 130 -0.818353 8 C dyz + 40 0.785757 2 C dyz 55 0.785757 3 C dyz + 143 -0.749477 9 O dxz 145 -0.747235 9 O dyz + 25 -0.742916 1 Fe dyz 34 0.658326 2 C py Vector 157 Occ=0.000000D+00 E= 2.327657D+00 Symmetry=e" - MO Center= -5.5D-01, 3.6D-01, -5.8D-14, r^2= 7.9D+00 + MO Center= -6.3D-01, 1.8D-01, -3.5D-15, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 158 -1.171514 10 O dxz 68 1.070925 4 O dxz - 83 1.070925 5 O dxz 113 -0.927627 7 C dxz - 38 0.807335 2 C dxz 53 0.807335 3 C dxz - 23 -0.763326 1 Fe dxz 33 0.676412 2 C px - 48 -0.676412 3 C px 145 -0.551772 9 O dyz + 158 1.187059 10 O dxz 68 -1.042302 4 O dxz + 83 -1.042302 5 O dxz 113 0.939895 7 C dxz + 38 -0.785757 2 C dxz 53 -0.785757 3 C dxz + 23 0.742916 1 Fe dxz 33 -0.658326 2 C px + 48 0.658326 3 C px 175 -0.584265 11 O dyz Vector 158 Occ=0.000000D+00 E= 2.363750D+00 Symmetry=e' - MO Center= -7.0D-01, 3.9D-01, -1.6D-15, r^2= 7.7D+00 + MO Center= 7.8D-01, -1.6D-01, -1.9D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.253964 8 C s 22 2.156284 1 Fe dxy - 89 -1.949479 6 C s 13 1.529671 1 Fe py - 157 -1.257679 10 O dxy 112 -1.085448 7 C dxy - 109 0.945822 7 C py 21 0.816909 1 Fe dxx - 24 -0.816909 1 Fe dyy 172 -0.702610 11 O dxy + 104 2.444899 7 C s 12 1.479464 1 Fe px + 22 1.284912 1 Fe dxy 119 -1.283213 8 C s + 21 -1.190373 1 Fe dxx 24 1.190373 1 Fe dyy + 89 -1.161686 6 C s 172 -0.988481 11 O dxy + 127 -0.897947 8 C dxy 123 0.859451 8 C px Vector 159 Occ=0.000000D+00 E= 2.363750D+00 Symmetry=e' - MO Center= 7.0D-01, -3.9D-01, -4.7D-16, r^2= 7.7D+00 + MO Center= -7.8D-01, 1.6D-01, -3.6D-15, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.426859 7 C s 22 1.633818 1 Fe dxy - 12 1.529671 1 Fe px 89 -1.477122 6 C s - 172 -1.108941 11 O dxy 21 -1.078142 1 Fe dxx - 24 1.078142 1 Fe dyy 127 -0.986343 8 C dxy - 119 -0.949738 8 C s 123 0.909724 8 C px + 22 2.380745 1 Fe dxy 89 -2.152427 6 C s + 119 2.082263 8 C s 13 1.479464 1 Fe py + 157 -1.300439 10 O dxy 112 -1.105818 7 C dxy + 109 0.935163 7 C py 172 -0.863895 11 O dxy + 127 -0.647181 8 C dxy 21 0.642456 1 Fe dxx - Vector 160 Occ=0.000000D+00 E= 2.436191D+00 Symmetry=a1' - MO Center= 4.1D-14, 6.5D-14, -2.3D-15, r^2= 9.3D+00 + Vector 160 Occ=0.000000D+00 E= 2.436193D+00 Symmetry=a1' + MO Center= 1.9D-14, 3.5D-14, 1.7D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 8.586220 1 Fe s 5 -4.307619 1 Fe s - 26 2.417539 1 Fe dzz 3 -2.134162 1 Fe s - 29 -2.071596 2 C s 44 -2.071596 3 C s - 89 -1.906847 6 C s 104 -1.906847 7 C s - 119 -1.906847 8 C s 21 1.816744 1 Fe dxx + 4 8.587107 1 Fe s 5 -4.308020 1 Fe s + 26 2.417880 1 Fe dzz 3 -2.134374 1 Fe s + 29 -2.071902 2 C s 44 -2.071902 3 C s + 89 -1.907053 6 C s 104 -1.907053 7 C s + 119 -1.907053 8 C s 21 1.816893 1 Fe dxx - Vector 161 Occ=0.000000D+00 E= 2.472499D+00 Symmetry=e' - MO Center= -1.0D+00, -6.7D-01, 4.6D-18, r^2= 8.1D+00 + Vector 161 Occ=0.000000D+00 E= 2.472494D+00 Symmetry=e' + MO Center= 8.3D-01, 9.0D-01, -2.0D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 1.875613 10 O s 164 -1.663196 11 O s - 104 -1.429354 7 C s 119 1.267477 8 C s - 105 0.990581 7 C px 111 -0.978684 7 C dxx - 153 0.909052 10 O px 12 -0.891896 1 Fe px - 129 0.892365 8 C dyy 121 -0.881348 8 C py + 134 2.053730 9 O s 89 -1.565051 6 C s + 142 1.484544 9 O dxy 22 1.113696 1 Fe dxy + 149 -1.062306 10 O s 164 -0.991424 11 O s + 97 -0.897871 6 C dxy 12 0.828259 1 Fe px + 104 0.809533 7 C s 13 0.795895 1 Fe py - Vector 162 Occ=0.000000D+00 E= 2.472499D+00 Symmetry=e' - MO Center= 1.0D+00, 6.7D-01, -5.1D-16, r^2= 8.1D+00 + Vector 162 Occ=0.000000D+00 E= 2.472494D+00 Symmetry=e' + MO Center= -8.3D-01, -9.0D-01, -2.2D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 2.043132 9 O s 89 -1.557016 6 C s - 142 1.476867 9 O dxy 164 -1.205525 11 O s - 22 1.108008 1 Fe dxy 119 0.918698 8 C s - 13 0.891896 1 Fe py 97 -0.893240 6 C dxy - 149 -0.837608 10 O s 90 -0.789364 6 C px + 164 -1.799044 11 O s 149 1.758121 10 O s + 119 1.370967 8 C s 104 -1.339781 7 C s + 121 -0.951348 8 C py 129 0.948690 8 C dyy + 105 0.930303 7 C px 111 -0.932060 7 C dxx + 169 -0.868797 11 O py 153 0.847470 10 O px - Vector 163 Occ=0.000000D+00 E= 2.472973D+00 Symmetry=a1' - MO Center= 4.3D-11, 2.8D-11, -5.3D-14, r^2= 8.0D+00 + Vector 163 Occ=0.000000D+00 E= 2.472974D+00 Symmetry=a1' + MO Center= 8.5D-12, -8.7D-12, 5.9D-13, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 8.342908 1 Fe s 5 -4.095794 1 Fe s - 26 3.414206 1 Fe dzz 29 -2.817933 2 C s - 44 -2.817933 3 C s 3 -2.033830 1 Fe s - 89 -1.864053 6 C s 104 -1.864053 7 C s - 119 -1.864053 8 C s 21 1.503921 1 Fe dxx + 4 8.342241 1 Fe s 5 -4.095415 1 Fe s + 26 3.413963 1 Fe dzz 29 -2.817751 2 C s + 44 -2.817751 3 C s 3 -2.033666 1 Fe s + 89 -1.863907 6 C s 104 -1.863907 7 C s + 119 -1.863907 8 C s 21 1.503765 1 Fe dxx - Vector 164 Occ=0.000000D+00 E= 2.501391D+00 Symmetry=a2" - MO Center= 6.3D-16, 2.0D-15, -1.7D-15, r^2= 9.4D+00 + Vector 164 Occ=0.000000D+00 E= 2.501387D+00 Symmetry=a2" + MO Center= 9.3D-16, 1.9D-15, -5.9D-13, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.483198 1 Fe pz 29 -1.961554 2 C s - 44 1.961554 3 C s 59 1.733479 4 O s - 74 -1.733479 5 O s 65 -1.062949 4 O pz - 80 -1.062949 5 O pz 41 -1.012871 2 C dzz - 56 1.012871 3 C dzz 32 -0.967648 2 C pz + 14 2.483202 1 Fe pz 29 -1.961562 2 C s + 44 1.961562 3 C s 59 1.733481 4 O s + 74 -1.733481 5 O s 65 -1.062948 4 O pz + 80 -1.062948 5 O pz 41 -1.012863 2 C dzz + 56 1.012863 3 C dzz 32 -0.967647 2 C pz - Vector 165 Occ=0.000000D+00 E= 2.582465D+00 Symmetry=a1' - MO Center= 3.5D-13, 3.9D-14, -1.3D-14, r^2= 8.4D+00 + Vector 165 Occ=0.000000D+00 E= 2.582470D+00 Symmetry=a1' + MO Center= 8.8D-14, -5.9D-14, 9.5D-14, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 6.009668 1 Fe s 29 -1.736571 2 C s - 44 -1.736571 3 C s 89 -1.637375 6 C s - 104 -1.637375 7 C s 119 -1.637375 8 C s - 5 -1.461072 1 Fe s 3 -1.410189 1 Fe s - 59 0.865005 4 O s 74 0.865005 5 O s + 4 6.009333 1 Fe s 29 -1.736536 2 C s + 44 -1.736536 3 C s 89 -1.637312 6 C s + 104 -1.637312 7 C s 119 -1.637312 8 C s + 5 -1.460881 1 Fe s 3 -1.410104 1 Fe s + 59 0.865043 4 O s 74 0.865043 5 O s - Vector 166 Occ=0.000000D+00 E= 2.879336D+00 Symmetry=e' - MO Center= 8.8D-01, 4.2D-01, 5.3D-17, r^2= 4.3D+00 + Vector 166 Occ=0.000000D+00 E= 2.879334D+00 Symmetry=e' + MO Center= -2.5D-01, 9.4D-01, -9.8D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.854424 6 C s 119 -1.848415 8 C s - 88 1.317298 6 C s 99 -1.244373 6 C dyy - 96 -1.231395 6 C dxx 101 -1.162054 6 C dzz - 104 -1.006009 7 C s 118 -0.853031 8 C s - 93 -0.837478 6 C px 129 0.839291 8 C dyy + 89 2.509530 6 C s 104 -2.505712 7 C s + 88 1.158134 6 C s 103 -1.156372 7 C s + 111 1.127274 7 C dxx 96 -1.107591 6 C dxx + 99 -1.069045 6 C dyy 114 1.046051 7 C dyy + 101 -1.021649 6 C dzz 116 1.020094 7 C dzz - Vector 167 Occ=0.000000D+00 E= 2.879336D+00 Symmetry=e' - MO Center= -8.8D-01, -4.2D-01, -1.6D-16, r^2= 4.3D+00 + Vector 167 Occ=0.000000D+00 E= 2.879334D+00 Symmetry=e' + MO Center= 2.5D-01, -9.4D-01, -3.3D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.715185 7 C s 119 -2.228822 8 C s - 103 1.253040 7 C s 111 -1.204304 7 C dxx - 114 -1.150696 7 C dyy 116 -1.105369 7 C dzz - 108 1.084774 7 C px 118 -1.028587 8 C s - 129 0.981758 8 C dyy 126 0.951398 8 C dxx + 119 2.895551 8 C s 89 -1.444469 6 C s + 104 -1.451082 7 C s 118 1.336280 8 C s + 129 -1.291443 8 C dyy 126 -1.220008 8 C dxx + 131 -1.178801 8 C dzz 124 1.151740 8 C py + 13 0.974135 1 Fe py 88 -0.666614 6 C s - Vector 168 Occ=0.000000D+00 E= 2.910639D+00 Symmetry=a2" - MO Center= -3.5D-16, -3.3D-16, -2.7D-14, r^2= 5.3D+00 + Vector 168 Occ=0.000000D+00 E= 2.910643D+00 Symmetry=a2" + MO Center= -5.3D-16, -1.1D-15, -1.0D-13, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.676706 2 C s 44 -3.676706 3 C s - 14 -1.828222 1 Fe pz 35 -1.204683 2 C pz - 50 -1.204683 3 C pz 36 -1.112561 2 C dxx + 29 3.676691 2 C s 44 -3.676691 3 C s + 14 -1.828205 1 Fe pz 35 -1.204678 2 C pz + 50 -1.204678 3 C pz 36 -1.112561 2 C dxx 39 -1.112561 2 C dyy 51 1.112561 3 C dxx - 54 1.112561 3 C dyy 41 -1.072426 2 C dzz + 54 1.112561 3 C dyy 41 -1.072434 2 C dzz - Vector 169 Occ=0.000000D+00 E= 3.094025D+00 Symmetry=a1' - MO Center= 2.7D-14, 1.9D-14, 1.2D-13, r^2= 5.7D+00 + Vector 169 Occ=0.000000D+00 E= 3.094027D+00 Symmetry=a1' + MO Center= 8.9D-15, 5.1D-14, 1.7D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.032616 1 Fe s 89 -4.366089 6 C s - 104 -4.366089 7 C s 119 -4.366089 8 C s - 5 -3.222536 1 Fe s 29 3.135761 2 C s - 44 3.135761 3 C s 21 2.340764 1 Fe dxx - 24 2.340764 1 Fe dyy 108 -1.561220 7 C px + 4 5.032781 1 Fe s 89 -4.366152 6 C s + 104 -4.366152 7 C s 119 -4.366152 8 C s + 5 -3.222654 1 Fe s 29 3.135625 2 C s + 44 3.135625 3 C s 21 2.340821 1 Fe dxx + 24 2.340821 1 Fe dyy 108 -1.561238 7 C px Vector 170 Occ=0.000000D+00 E= 3.298742D+00 Symmetry=a1' - MO Center= -2.7D-15, 2.8D-15, -1.1D-13, r^2= 5.7D+00 + MO Center= -1.2D-14, -4.3D-14, 1.1D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.245591 1 Fe s 5 -6.872636 1 Fe s - 26 6.652675 1 Fe dzz 29 -6.416051 2 C s - 44 -6.416051 3 C s 89 -3.360255 6 C s - 104 -3.360255 7 C s 119 -3.360255 8 C s - 21 3.280510 1 Fe dxx 24 3.280510 1 Fe dyy + 4 9.245446 1 Fe s 5 -6.872525 1 Fe s + 26 6.652650 1 Fe dzz 29 -6.416088 2 C s + 44 -6.416088 3 C s 89 -3.360165 6 C s + 104 -3.360165 7 C s 119 -3.360165 8 C s + 21 3.280448 1 Fe dxx 24 3.280448 1 Fe dyy - Vector 171 Occ=0.000000D+00 E= 4.010541D+00 Symmetry=e' - MO Center= 9.1D-01, 1.2D+00, 2.1D-17, r^2= 8.2D+00 + Vector 171 Occ=0.000000D+00 E= 4.010564D+00 Symmetry=e' + MO Center= -1.1D+00, -1.0D+00, 5.9D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 5.259169 9 O s 149 -2.954268 10 O s - 164 -2.304901 11 O s 141 -1.655092 9 O dxx - 144 -1.658202 9 O dyy 146 -1.610544 9 O dzz - 89 -1.142037 6 C s 94 -1.078878 6 C py - 93 -1.048443 6 C px 156 0.942195 10 O dxx + 149 4.650165 10 O s 164 -4.477232 11 O s + 156 -1.502463 10 O dxx 174 1.447401 11 O dyy + 159 -1.427147 10 O dyy 161 -1.424040 10 O dzz + 171 1.373261 11 O dxx 176 1.371082 11 O dzz + 108 1.321659 7 C px 124 -1.278331 8 C py - Vector 172 Occ=0.000000D+00 E= 4.010541D+00 Symmetry=e' - MO Center= -9.1D-01, -1.2D+00, 3.4D-17, r^2= 8.2D+00 + Vector 172 Occ=0.000000D+00 E= 4.010564D+00 Symmetry=e' + MO Center= 1.1D+00, 1.0D+00, 8.2D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 -4.742030 11 O s 149 4.367118 10 O s - 174 1.531674 11 O dyy 171 1.455821 11 O dxx - 176 1.452178 11 O dzz 156 -1.412302 10 O dxx - 124 -1.344357 8 C py 159 -1.338997 10 O dyy - 161 -1.337367 10 O dzz 108 1.250426 7 C px + 134 5.269705 9 O s 164 -2.784617 11 O s + 149 -2.485088 10 O s 141 -1.660678 9 O dxx + 144 -1.659244 9 O dyy 146 -1.613765 9 O dzz + 89 -1.144329 6 C s 93 -1.072814 6 C px + 94 -1.058775 6 C py 22 0.899237 1 Fe dxy - Vector 173 Occ=0.000000D+00 E= 4.039412D+00 Symmetry=a2" - MO Center= -1.7D-16, -8.6D-17, 4.3D-15, r^2= 1.0D+01 + Vector 173 Occ=0.000000D+00 E= 4.039368D+00 Symmetry=a2" + MO Center= -1.9D-16, -2.5D-16, -2.8D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 4.723837 4 O s 74 -4.723837 5 O s - 71 -1.477500 4 O dzz 86 1.477500 5 O dzz - 29 -1.464533 2 C s 44 1.464533 3 C s - 66 -1.434775 4 O dxx 69 -1.434775 4 O dyy - 81 1.434775 5 O dxx 84 1.434775 5 O dyy + 59 4.723750 4 O s 74 -4.723750 5 O s + 71 -1.477504 4 O dzz 86 1.477504 5 O dzz + 29 -1.464456 2 C s 44 1.464456 3 C s + 66 -1.434764 4 O dxx 69 -1.434764 4 O dyy + 81 1.434764 5 O dxx 84 1.434764 5 O dyy - Vector 174 Occ=0.000000D+00 E= 4.118874D+00 Symmetry=a1' - MO Center= -1.3D-13, 1.7D-13, -4.7D-15, r^2= 9.2D+00 + Vector 174 Occ=0.000000D+00 E= 4.118834D+00 Symmetry=a1' + MO Center= 1.9D-13, -4.0D-13, 4.5D-15, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.659694 1 Fe s 3 -4.353079 1 Fe s - 5 -3.733241 1 Fe s 134 -3.552717 9 O s - 149 -3.552717 10 O s 164 -3.552717 11 O s - 108 -2.130274 7 C px 124 -2.130274 8 C py - 93 1.559469 6 C px 94 1.559469 6 C py + 4 9.658662 1 Fe s 3 -4.352386 1 Fe s + 5 -3.733069 1 Fe s 134 -3.553040 9 O s + 149 -3.553040 10 O s 164 -3.553040 11 O s + 108 -2.130169 7 C px 124 -2.130169 8 C py + 93 1.559392 6 C px 94 1.559392 6 C py - Vector 175 Occ=0.000000D+00 E= 4.239080D+00 Symmetry=a1' - MO Center= 2.9D-14, -2.2D-14, 7.6D-15, r^2= 1.0D+01 + Vector 175 Occ=0.000000D+00 E= 4.239130D+00 Symmetry=a1' + MO Center= -2.0D-14, 6.8D-15, -7.0D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 5.169057 4 O s 74 5.169057 5 O s - 4 -3.855633 1 Fe s 29 -3.564309 2 C s - 44 -3.564309 3 C s 3 2.396432 1 Fe s - 26 2.387847 1 Fe dzz 89 1.799993 6 C s - 104 1.799993 7 C s 119 1.799993 8 C s + 59 5.169312 4 O s 74 5.169312 5 O s + 4 -3.858071 1 Fe s 29 -3.564184 2 C s + 44 -3.564184 3 C s 3 2.397795 1 Fe s + 26 2.387722 1 Fe dzz 89 1.800322 6 C s + 104 1.800322 7 C s 119 1.800322 8 C s - Vector 176 Occ=0.000000D+00 E= 5.046811D+00 Symmetry=a1' - MO Center= 5.5D-16, 4.6D-15, 2.3D-15, r^2= 5.6D+00 + Vector 176 Occ=0.000000D+00 E= 5.046816D+00 Symmetry=a1' + MO Center= 1.4D-14, 3.4D-15, -5.2D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.633220 1 Fe s 4 -5.724956 1 Fe s - 20 -4.465906 1 Fe dzz 15 -4.428037 1 Fe dxx - 18 -4.428037 1 Fe dyy 5 -3.632118 1 Fe s - 59 -3.008147 4 O s 74 -3.008147 5 O s - 29 2.975310 2 C s 44 2.975310 3 C s + 3 7.633186 1 Fe s 4 -5.724976 1 Fe s + 20 -4.465881 1 Fe dzz 15 -4.428010 1 Fe dxx + 18 -4.428010 1 Fe dyy 5 -3.632078 1 Fe s + 59 -3.008425 4 O s 74 -3.008425 5 O s + 29 2.975570 2 C s 44 2.975570 3 C s center of mass @@ -6369,18 +6381,18 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 0 0 0 0 -0.000000 -48.000000 -48.000000 96.000000 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 1 0 -0.000000 -0.000000 -0.000000 -0.000000 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -52.792509 -270.239333 -270.239333 487.686157 + 2 2 0 0 -52.792393 -270.239275 -270.239275 487.686157 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 -52.792509 -270.239333 -270.239333 487.686157 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -51.678444 -345.889409 -345.889409 640.100373 + 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 2 0 -52.792393 -270.239275 -270.239275 487.686157 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -51.678375 -345.889374 -345.889374 640.100373 - Task times cpu: 5.1s wall: 5.1s + Task times cpu: 7.1s wall: 7.1s NWChem Input Module @@ -6537,6 +6549,8 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 Caching 1-el integrals Rotation of axis + itol2e modified to match energy + convergence criterion. General Information ------------------- @@ -6558,7 +6572,7 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 An Exch-Corr fitting basis will be used. XC basis - number of functions: 395 number of shells: 150 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -6602,11 +6616,11 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : @@ -6637,55 +6651,58 @@ case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 51 e' 52 e' 53 a1' 54 a2" 55 a2' 56 e' 57 e' 58 e" - Time after variat. SCF: 15.9 + Time after variat. SCF: 23.8 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 12235520. - This is reduced with Schwarz screening to: 5806895. - Incore requires a per proc buffer size of: 2251106. + This is reduced with Schwarz screening to: 6233100. + Incore requires a per proc buffer size of: 6233101. Minimum dble words available (all nodes) is: 70816284 - This is reduced (for later use) to: 69992965 - proc 0 Suggested buffer size is: 2251106 - Max Suggested buffer size is: 2251106 + This is reduced (for later use) to: 69703855 + proc 0 Suggested buffer size is: 6233101 + Max Suggested buffer size is: 6233101 no. integral batches is: 1000 - 2.251 MW buffer allocated for incore 3-center + 6.233 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 16.1 + Time prior to 1st pass: 24.2 Grid_pts file = ./dft_feco5.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 337750284 + Max. records in memory = 67 Max. recs in file = ********* Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 18.34 18339035 - Stack Space remaining (MW): 49.94 49942436 + Heap Space remaining (MW): 17.80 17798323 + Stack Space remaining (MW): 45.96 45960436 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1830.0986144557 -2.63D+03 2.53D-03 4.24D-02 17.6 - d= 0,ls=0.0,diis 2 -1830.0994157445 -8.01D-04 3.48D-03 7.06D-02 18.8 - d= 0,ls=0.0,diis 3 -1830.0826262700 1.68D-02 3.02D-03 2.93D-01 20.0 - d= 0,ls=0.0,diis 4 -1830.1010522415 -1.84D-02 7.13D-04 5.34D-02 21.2 - d= 0,ls=0.0,diis 5 -1830.1055271933 -4.47D-03 6.86D-05 8.85D-05 22.4 - d= 0,ls=0.0,diis 6 -1830.1055832579 -5.61D-05 3.13D-05 3.66D-06 23.7 - d= 0,ls=0.0,diis 7 -1830.1056133202 -3.01D-05 6.87D-06 6.87D-06 24.9 - d= 0,ls=0.0,diis 8 -1830.1056177486 -4.43D-06 5.86D-06 1.75D-06 26.1 - d= 0,ls=0.0,diis 9 -1830.1056219021 -4.15D-06 1.30D-06 1.19D-08 27.4 - d= 0,ls=0.0,diis 10 -1830.1056227450 -8.43D-07 4.88D-07 3.99D-09 28.7 + d= 0,ls=0.0,diis 1 -1830.0986148034 -2.63D+03 2.54D-03 4.26D-02 26.9 + d= 0,ls=0.0,diis 2 -1830.0994399095 -8.25D-04 3.49D-03 7.04D-02 29.7 + d= 0,ls=0.0,diis 3 -1830.0824371319 1.70D-02 3.03D-03 2.96D-01 32.2 + d= 0,ls=0.0,diis 4 -1830.1010495036 -1.86D-02 7.13D-04 5.33D-02 34.4 + d= 0,ls=0.0,diis 5 -1830.1055297377 -4.48D-03 6.87D-05 8.83D-05 36.7 + d= 0,ls=0.0,diis 6 -1830.1055854528 -5.57D-05 3.11D-05 3.70D-06 39.2 + d= 0,ls=0.0,diis 7 -1830.1056150418 -2.96D-05 6.94D-06 6.96D-06 41.7 + d= 0,ls=0.0,diis 8 -1830.1056194864 -4.44D-06 5.81D-06 1.74D-06 44.1 + d= 0,ls=0.0,diis 9 -1830.1056236342 -4.15D-06 1.30D-06 1.15D-08 46.2 + d= 0,ls=0.0,diis 10 -1830.1056244830 -8.49D-07 4.86D-07 3.73D-09 48.4 + d= 0,ls=0.0,diis 11 -1830.1056248234 -3.40D-07 1.26D-07 7.29D-10 50.5 + d= 0,ls=0.0,diis 12 -1830.1056248423 -1.88D-08 6.87D-09 2.26D-12 52.7 + d= 0,ls=0.0,diis 13 -1830.1056248422 5.64D-11 1.30D-09 3.68D-14 54.9 - Total DFT energy = -1830.105622745017 - One electron energy = -4106.739875515412 - Coulomb energy = 1602.924100576706 - Exchange-Corr. energy = -124.785465900501 + Total DFT energy = -1830.105624842227 + One electron energy = -4106.740913730006 + Coulomb energy = 1602.925175641614 + Exchange-Corr. energy = -124.785504848026 Nuclear repulsion energy = 798.495618094190 - Numeric. integr. density = 95.999997534117 + Numeric. integr. density = 95.999997122707 - Total iterative time = 12.6s + Total iterative time = 30.6s @@ -6705,1706 +6722,1708 @@ case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.561232D+02 Symmetry=a1' - MO Center= 3.9D-20, -4.3D-20, -3.8D-20, r^2= 1.3D-03 + Vector 1 Occ=2.000000D+00 E=-2.561234D+02 Symmetry=a1' + MO Center= -2.0D-20, -1.2D-19, 3.4D-20, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.995884 1 Fe s 4 -0.027274 1 Fe s + 1 0.995884 1 Fe s 4 -0.027273 1 Fe s - Vector 2 Occ=2.000000D+00 E=-3.009567D+01 Symmetry=a1' - MO Center= -1.8D-19, 1.2D-17, 9.2D-17, r^2= 2.4D-02 + Vector 2 Occ=2.000000D+00 E=-3.009581D+01 Symmetry=a1' + MO Center= -5.8D-19, -9.9D-20, -1.5D-17, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046080 1 Fe s 1 -0.332662 1 Fe s - 4 -0.036287 1 Fe s + 4 -0.036304 1 Fe s - Vector 3 Occ=2.000000D+00 E=-2.597530D+01 Symmetry=a2" - MO Center= 1.1D-21, 8.3D-22, -9.0D-17, r^2= 1.9D-02 + Vector 3 Occ=2.000000D+00 E=-2.597533D+01 Symmetry=a2" + MO Center= 1.9D-20, -3.5D-20, 1.8D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.994503 1 Fe pz - Vector 4 Occ=2.000000D+00 E=-2.596294D+01 Symmetry=e' - MO Center= -2.8D-06, -5.8D-06, -2.1D-20, r^2= 1.9D-02 + Vector 4 Occ=2.000000D+00 E=-2.596293D+01 Symmetry=e' + MO Center= -2.5D-06, 5.9D-06, 2.7D-22, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.811109 1 Fe py 6 -0.575615 1 Fe px + 6 0.976066 1 Fe px 7 0.191115 1 Fe py - Vector 5 Occ=2.000000D+00 E=-2.596294D+01 Symmetry=e' - MO Center= 2.8D-06, 5.8D-06, 1.1D-21, r^2= 1.9D-02 + Vector 5 Occ=2.000000D+00 E=-2.596293D+01 Symmetry=e' + MO Center= 2.5D-06, -5.9D-06, 2.9D-22, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.811109 1 Fe px 7 0.575615 1 Fe py + 7 0.976066 1 Fe py 6 -0.191115 1 Fe px - Vector 6 Occ=2.000000D+00 E=-1.923859D+01 Symmetry=a1' - MO Center= -2.2D-16, -1.8D-16, -1.4D-09, r^2= 8.8D+00 + Vector 6 Occ=2.000000D+00 E=-1.923862D+01 Symmetry=a1' + MO Center= -1.1D-15, 4.0D-16, -2.0D-10, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.707780 4 O s 72 0.707780 5 O s + 57 0.707778 4 O s 72 0.707778 5 O s - Vector 7 Occ=2.000000D+00 E=-1.923856D+01 Symmetry=a2" - MO Center= -1.0D-21, -2.7D-22, 1.4D-09, r^2= 8.8D+00 + Vector 7 Occ=2.000000D+00 E=-1.923859D+01 Symmetry=a2" + MO Center= -9.4D-23, -4.2D-22, 2.0D-10, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.707577 4 O s 72 -0.707577 5 O s + 57 0.707575 4 O s 72 -0.707575 5 O s - Vector 8 Occ=2.000000D+00 E=-1.922746D+01 Symmetry=a1' - MO Center= -1.3D-09, -4.9D-10, -1.3D-19, r^2= 8.9D+00 + Vector 8 Occ=2.000000D+00 E=-1.922745D+01 Symmetry=a1' + MO Center= 2.7D-09, -1.9D-10, 1.1D-19, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.577808 9 O s 147 0.577808 10 O s - 162 0.577808 11 O s + 132 0.577806 9 O s 147 0.577806 10 O s + 162 0.577806 11 O s - Vector 9 Occ=2.000000D+00 E=-1.922744D+01 Symmetry=e' - MO Center= -1.5D+00, 1.1D-01, 2.4D-18, r^2= 6.7D+00 + Vector 9 Occ=2.000000D+00 E=-1.922743D+01 Symmetry=e' + MO Center= 1.2D+00, -8.4D-01, 1.2D-22, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 0.813309 10 O s 162 -0.473884 11 O s - 132 -0.339425 9 O s + 162 0.765594 11 O s 132 -0.629819 9 O s + 147 -0.135775 10 O s - Vector 10 Occ=2.000000D+00 E=-1.922744D+01 Symmetry=e' - MO Center= 1.5D+00, -1.1D-01, 1.1D-22, r^2= 6.7D+00 + Vector 10 Occ=2.000000D+00 E=-1.922743D+01 Symmetry=e' + MO Center= -1.2D+00, 8.4D-01, -2.5D-22, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.743161 9 O s 162 -0.665532 11 O s - 147 -0.077630 10 O s + 147 0.805642 10 O s 132 -0.520406 9 O s + 162 -0.285237 11 O s - Vector 11 Occ=2.000000D+00 E=-1.033599D+01 Symmetry=a1' - MO Center= 3.2D-20, 1.5D-20, -2.2D-16, r^2= 3.3D+00 + Vector 11 Occ=2.000000D+00 E=-1.033601D+01 Symmetry=a1' + MO Center= -1.4D-16, 3.2D-17, -3.9D-10, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.708937 2 C s 42 0.708937 3 C s - 29 -0.040127 2 C s 44 -0.040127 3 C s - 26 0.028736 1 Fe dzz + 27 0.708938 2 C s 42 0.708938 3 C s + 29 -0.040145 2 C s 44 -0.040145 3 C s + 26 0.028753 1 Fe dzz - Vector 12 Occ=2.000000D+00 E=-1.033594D+01 Symmetry=a2" - MO Center= -1.3D-20, -1.3D-20, 2.9D-16, r^2= 3.3D+00 + Vector 12 Occ=2.000000D+00 E=-1.033596D+01 Symmetry=a2" + MO Center= -1.1D-20, -1.1D-20, 3.9D-10, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.708554 2 C s 42 -0.708554 3 C s + 27 0.708555 2 C s 42 -0.708555 3 C s - Vector 13 Occ=2.000000D+00 E=-1.032463D+01 Symmetry=a1' - MO Center= -1.6D-10, 4.6D-11, 9.4D-19, r^2= 3.4D+00 + Vector 13 Occ=2.000000D+00 E=-1.032461D+01 Symmetry=a1' + MO Center= 7.3D-11, -3.3D-10, -1.3D-18, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.578727 6 C s 102 0.578727 7 C s - 117 0.578727 8 C s 4 0.031603 1 Fe s + 87 0.578728 6 C s 102 0.578728 7 C s + 117 0.578728 8 C s 4 0.031628 1 Fe s - Vector 14 Occ=2.000000D+00 E=-1.032460D+01 Symmetry=e' - MO Center= -5.5D-01, -7.3D-01, 1.4D-18, r^2= 2.5D+00 + Vector 14 Occ=2.000000D+00 E=-1.032458D+01 Symmetry=e' + MO Center= -9.1D-01, 1.2D-01, -1.7D-19, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 -0.735675 8 C s 102 0.677756 7 C s - 87 0.057919 6 C s + 102 0.816450 7 C s 117 -0.453168 8 C s + 87 -0.363283 6 C s - Vector 15 Occ=2.000000D+00 E=-1.032460D+01 Symmetry=e' - MO Center= 5.5D-01, 7.3D-01, 2.7D-18, r^2= 2.5D+00 + Vector 15 Occ=2.000000D+00 E=-1.032458D+01 Symmetry=e' + MO Center= 9.1D-01, -1.2D-01, -1.3D-22, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.816045 6 C s 102 -0.458182 7 C s - 117 -0.357863 8 C s + 87 0.733014 6 C s 117 -0.681119 8 C s + 102 -0.051895 7 C s - Vector 16 Occ=2.000000D+00 E=-3.502299D+00 Symmetry=a1' - MO Center= 1.7D-17, 7.1D-18, 1.3D-17, r^2= 2.2D-01 + Vector 16 Occ=2.000000D+00 E=-3.502313D+00 Symmetry=a1' + MO Center= 1.8D-19, -9.3D-20, -3.8D-18, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.138375 1 Fe s 2 0.463827 1 Fe s - 1 -0.126064 1 Fe s 4 -0.056793 1 Fe s - 5 0.033490 1 Fe s + 3 1.138351 1 Fe s 2 0.463824 1 Fe s + 1 -0.126064 1 Fe s 4 -0.056932 1 Fe s + 5 0.033615 1 Fe s - Vector 17 Occ=2.000000D+00 E=-2.292456D+00 Symmetry=a2" - MO Center= 1.3D-19, 1.5D-19, 6.8D-18, r^2= 2.5D-01 + Vector 17 Occ=2.000000D+00 E=-2.292449D+00 Symmetry=a2" + MO Center= -1.2D-17, -8.9D-18, -1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.074501 1 Fe pz 8 -0.404661 1 Fe pz - 14 0.059739 1 Fe pz 29 -0.039124 2 C s - 44 0.039124 3 C s + 11 1.074499 1 Fe pz 8 -0.404661 1 Fe pz + 14 0.059692 1 Fe pz 29 -0.039094 2 C s + 44 0.039094 3 C s - Vector 18 Occ=2.000000D+00 E=-2.263372D+00 Symmetry=e' - MO Center= -1.9D-03, 1.8D-03, 2.5D-20, r^2= 2.5D-01 + Vector 18 Occ=2.000000D+00 E=-2.263356D+00 Symmetry=e' + MO Center= -7.7D-04, -2.5D-03, -1.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.074697 1 Fe px 6 -0.404635 1 Fe px - 104 0.037554 7 C s 12 0.034091 1 Fe px - 22 0.028518 1 Fe dxy 89 -0.027230 6 C s + 10 0.919064 1 Fe py 9 -0.557103 1 Fe px + 7 -0.346038 1 Fe py 6 0.209756 1 Fe px + 119 0.037245 8 C s 13 0.029139 1 Fe py + 104 -0.028007 7 C s - Vector 19 Occ=2.000000D+00 E=-2.263372D+00 Symmetry=e' - MO Center= 1.9D-03, -1.8D-03, -3.5D-20, r^2= 2.5D-01 + Vector 19 Occ=2.000000D+00 E=-2.263356D+00 Symmetry=e' + MO Center= 7.7D-04, 2.5D-03, 3.8D-20, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.074697 1 Fe py 7 -0.404635 1 Fe py - 119 0.037403 8 C s 13 0.034091 1 Fe py - 22 0.028949 1 Fe dxy 89 -0.027642 6 C s + 9 0.919064 1 Fe px 10 0.557103 1 Fe py + 6 -0.346038 1 Fe px 7 -0.209756 1 Fe py + 22 0.039438 1 Fe dxy 89 -0.037673 6 C s + 12 0.029139 1 Fe px 104 0.026836 7 C s - Vector 20 Occ=2.000000D+00 E=-1.173045D+00 Symmetry=a1' - MO Center= -4.6D-19, 4.1D-18, -5.0D-16, r^2= 7.3D+00 + Vector 20 Occ=2.000000D+00 E=-1.173056D+00 Symmetry=a1' + MO Center= 2.6D-15, -6.2D-15, 2.4D-12, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 0.322799 4 O s 73 0.322799 5 O s - 59 -0.201261 4 O s 74 -0.201261 5 O s - 28 -0.164869 2 C s 43 -0.164869 3 C s + 58 0.322775 4 O s 73 0.322775 5 O s + 59 -0.201328 4 O s 74 -0.201328 5 O s + 28 -0.164871 2 C s 43 -0.164871 3 C s 32 -0.162789 2 C pz 47 0.162789 3 C pz - 57 -0.150159 4 O s 72 -0.150159 5 O s + 57 -0.150157 4 O s 72 -0.150157 5 O s - Vector 21 Occ=2.000000D+00 E=-1.172876D+00 Symmetry=a2" - MO Center= -3.0D-19, -1.0D-19, 1.3D-16, r^2= 7.3D+00 + Vector 21 Occ=2.000000D+00 E=-1.172887D+00 Symmetry=a2" + MO Center= 1.4D-16, 4.9D-16, -2.4D-12, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 0.326005 4 O s 73 -0.326005 5 O s - 59 -0.191822 4 O s 74 0.191822 5 O s - 28 -0.166787 2 C s 43 0.166787 3 C s + 58 0.325987 4 O s 73 -0.325987 5 O s + 59 -0.191871 4 O s 74 0.191871 5 O s + 28 -0.166786 2 C s 43 0.166786 3 C s 32 -0.163397 2 C pz 47 -0.163397 3 C pz - 57 -0.150388 4 O s 72 0.150388 5 O s + 57 -0.150387 4 O s 72 0.150387 5 O s - Vector 22 Occ=2.000000D+00 E=-1.161456D+00 Symmetry=a1' - MO Center= 2.3D-16, 3.3D-16, -6.6D-19, r^2= 7.4D+00 + Vector 22 Occ=2.000000D+00 E=-1.161488D+00 Symmetry=a1' + MO Center= 2.5D-16, -8.7D-17, -5.3D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 0.265638 9 O s 148 0.265638 10 O s - 163 0.265638 11 O s 134 -0.153604 9 O s - 149 -0.153604 10 O s 164 -0.153604 11 O s - 88 -0.133279 6 C s 103 -0.133279 7 C s - 118 -0.133279 8 C s 105 0.127708 7 C px + 133 0.265609 9 O s 148 0.265609 10 O s + 163 0.265609 11 O s 134 -0.153588 9 O s + 149 -0.153588 10 O s 164 -0.153588 11 O s + 88 -0.133265 6 C s 103 -0.133265 7 C s + 118 -0.133265 8 C s 105 0.127710 7 C px - Vector 23 Occ=2.000000D+00 E=-1.161383D+00 Symmetry=e' - MO Center= -1.1D+00, -6.6D-01, -5.1D-16, r^2= 5.7D+00 + Vector 23 Occ=2.000000D+00 E=-1.161415D+00 Symmetry=e' + MO Center= -1.0D+00, -8.2D-01, -5.0D-20, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.346650 10 O s 163 -0.296821 11 O s - 149 -0.215632 10 O s 164 0.184636 11 O s - 103 -0.177037 7 C s 105 0.168968 7 C px - 147 -0.161108 10 O s 118 0.151589 8 C s - 121 -0.144710 8 C py 150 -0.144730 10 O px + 148 0.334688 10 O s 163 -0.313444 11 O s + 149 -0.208169 10 O s 164 0.194956 11 O s + 103 -0.170928 7 C s 105 0.163163 7 C px + 118 0.160079 8 C s 147 -0.155553 10 O s + 121 -0.152820 8 C py 162 0.145679 11 O s - Vector 24 Occ=2.000000D+00 E=-1.161383D+00 Symmetry=e' - MO Center= 1.1D+00, 6.6D-01, 9.7D-20, r^2= 5.7D+00 + Vector 24 Occ=2.000000D+00 E=-1.161415D+00 Symmetry=e' + MO Center= 1.0D+00, 8.2D-01, -1.3D-20, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 0.371508 9 O s 134 -0.231095 9 O s - 163 -0.228907 11 O s 88 -0.189732 6 C s - 132 -0.172661 9 O s 148 -0.142601 10 O s - 164 0.142390 11 O s 90 -0.132570 6 C px - 91 -0.132493 6 C py 118 0.116905 8 C s + 133 0.374199 9 O s 134 -0.232744 9 O s + 163 -0.205497 11 O s 88 -0.191107 6 C s + 132 -0.173916 9 O s 148 -0.168702 10 O s + 90 -0.133522 6 C px 91 -0.133489 6 C py + 164 0.127815 11 O s 135 0.114390 9 O px - Vector 25 Occ=2.000000D+00 E=-6.407663D-01 Symmetry=a1' - MO Center= -2.7D-15, -6.4D-15, -7.2D-14, r^2= 5.0D+00 + Vector 25 Occ=2.000000D+00 E=-6.407599D-01 Symmetry=a1' + MO Center= 1.8D-17, -1.3D-16, 4.7D-17, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.250493 1 Fe s 28 0.221319 2 C s - 43 0.221319 3 C s 29 0.204718 2 C s - 44 0.204718 3 C s 59 -0.157208 4 O s - 74 -0.157208 5 O s 88 0.144842 6 C s - 103 0.144842 7 C s 118 0.144842 8 C s + 3 0.250472 1 Fe s 28 0.221399 2 C s + 43 0.221399 3 C s 29 0.204712 2 C s + 44 0.204712 3 C s 59 -0.157295 4 O s + 74 -0.157295 5 O s 88 0.144804 6 C s + 103 0.144804 7 C s 118 0.144804 8 C s - Vector 26 Occ=2.000000D+00 E=-5.982024D-01 Symmetry=a2" - MO Center= 1.9D-18, 6.2D-19, 7.1D-14, r^2= 8.3D+00 + Vector 26 Occ=2.000000D+00 E=-5.982015D-01 Symmetry=a2" + MO Center= -1.1D-15, 9.9D-16, -5.5D-14, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.326884 4 O pz 77 0.326884 5 O pz - 28 -0.267709 2 C s 43 0.267709 3 C s - 59 0.255674 4 O s 74 -0.255674 5 O s - 58 -0.202867 4 O s 73 0.202867 5 O s - 29 -0.161201 2 C s 44 0.161201 3 C s + 62 0.326862 4 O pz 77 0.326862 5 O pz + 28 -0.267720 2 C s 43 0.267720 3 C s + 59 0.255823 4 O s 74 -0.255823 5 O s + 58 -0.202835 4 O s 73 0.202835 5 O s + 29 -0.161187 2 C s 44 0.161187 3 C s - Vector 27 Occ=2.000000D+00 E=-5.884984D-01 Symmetry=e' - MO Center= -1.0D+00, -8.5D-01, -1.6D-15, r^2= 6.5D+00 + Vector 27 Occ=2.000000D+00 E=-5.884202D-01 Symmetry=e' + MO Center= 1.0D+00, -8.4D-01, -3.4D-18, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 0.321954 10 O px 166 -0.307300 11 O py - 103 0.277957 7 C s 118 -0.265281 8 C s - 149 -0.242352 10 O s 164 0.231299 11 O s - 148 0.206606 10 O s 163 -0.197184 11 O s - 104 0.142437 7 C s 119 -0.135941 8 C s + 166 0.345979 11 O py 118 0.299124 8 C s + 164 -0.261197 11 O s 88 -0.232215 6 C s + 163 0.222173 11 O s 134 0.202772 9 O s + 135 0.197246 9 O px 136 0.196104 9 O py + 133 -0.172477 9 O s 119 0.153702 8 C s - Vector 28 Occ=2.000000D+00 E=-5.884984D-01 Symmetry=e' - MO Center= 1.0D+00, 8.5D-01, -1.1D-13, r^2= 6.5D+00 + Vector 28 Occ=2.000000D+00 E=-5.884202D-01 Symmetry=e' + MO Center= -1.0D+00, 8.4D-01, -1.5D-18, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.313638 6 C s 134 -0.273462 9 O s - 135 -0.265857 9 O px 136 -0.265789 9 O py - 133 0.233128 9 O s 166 -0.194008 11 O py - 16 -0.182070 1 Fe dxy 118 -0.167797 8 C s - 150 -0.168576 10 O px 89 0.160722 6 C s + 150 0.354852 10 O px 103 0.306768 7 C s + 149 -0.267872 10 O s 148 0.227851 10 O s + 88 -0.211329 6 C s 134 0.184534 9 O s + 136 0.179613 9 O py 135 0.178358 9 O px + 104 0.157631 7 C s 133 -0.156964 9 O s - Vector 29 Occ=2.000000D+00 E=-5.847424D-01 Symmetry=a1' - MO Center= 1.5D-13, 2.6D-13, 4.8D-16, r^2= 8.7D+00 + Vector 29 Occ=2.000000D+00 E=-5.846976D-01 Symmetry=a1' + MO Center= -8.2D-17, -6.9D-17, 5.9D-14, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.243931 4 O pz 77 -0.243931 5 O pz - 150 0.201738 10 O px 166 0.201738 11 O py - 59 0.181112 4 O s 74 0.181112 5 O s - 29 -0.172429 2 C s 44 -0.172429 3 C s - 28 -0.163669 2 C s 43 -0.163669 3 C s + 62 0.244014 4 O pz 77 -0.244014 5 O pz + 150 0.201591 10 O px 166 0.201591 11 O py + 59 0.181186 4 O s 74 0.181186 5 O s + 29 -0.172282 2 C s 44 -0.172282 3 C s + 28 -0.163579 2 C s 43 -0.163579 3 C s - Vector 30 Occ=2.000000D+00 E=-5.278851D-01 Symmetry=a1' - MO Center= -2.9D-14, -4.1D-15, -4.9D-14, r^2= 7.7D+00 + Vector 30 Occ=2.000000D+00 E=-5.278611D-01 Symmetry=a1' + MO Center= -3.1D-15, -4.7D-15, -9.8D-15, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.301199 4 O pz 77 -0.301199 5 O pz - 32 -0.255654 2 C pz 47 0.255654 3 C pz - 150 -0.205952 10 O px 166 -0.205952 11 O py - 3 0.192975 1 Fe s 135 0.150767 9 O px - 136 0.150767 9 O py 59 0.144458 4 O s + 62 0.301145 4 O pz 77 -0.301145 5 O pz + 32 -0.255687 2 C pz 47 0.255687 3 C pz + 150 -0.205976 10 O px 166 -0.205976 11 O py + 3 0.192820 1 Fe s 135 0.150785 9 O px + 136 0.150785 9 O py 59 0.144535 4 O s - Vector 31 Occ=2.000000D+00 E=-5.037783D-01 Symmetry=e" - MO Center= -3.8D-01, 3.3D-02, 4.5D-13, r^2= 6.7D+00 + Vector 31 Occ=2.000000D+00 E=-5.037769D-01 Symmetry=e" + MO Center= 3.3D-01, -1.8D-01, 5.9D-14, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -0.310117 4 O px 75 0.310117 5 O px - 17 0.293707 1 Fe dxz 152 0.251216 10 O pz - 30 -0.233109 2 C px 45 0.233109 3 C px - 107 0.201217 7 C pz 167 -0.144764 11 O pz - 63 -0.115923 4 O px 78 0.115923 5 O px + 61 -0.326676 4 O py 76 0.326676 5 O py + 19 0.309228 1 Fe dyz 31 -0.245508 2 C py + 46 0.245508 3 C py 167 0.230986 11 O pz + 137 -0.202495 9 O pz 122 0.185009 8 C pz + 92 -0.162189 6 C pz 64 -0.122122 4 O py - Vector 32 Occ=2.000000D+00 E=-5.037783D-01 Symmetry=e" - MO Center= 3.8D-01, -3.3D-02, 1.2D-13, r^2= 6.7D+00 + Vector 32 Occ=2.000000D+00 E=-5.037769D-01 Symmetry=e" + MO Center= -3.3D-01, 1.8D-01, -1.0D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -0.310117 4 O py 76 0.310117 5 O py - 19 0.293707 1 Fe dyz 31 -0.233109 2 C py - 46 0.233109 3 C py 137 -0.228620 9 O pz - 167 0.206500 11 O pz 92 -0.183118 6 C pz - 122 0.165400 8 C pz 64 -0.115923 4 O py + 60 -0.326676 4 O px 75 0.326676 5 O px + 17 0.309228 1 Fe dxz 152 0.250270 10 O pz + 30 -0.245508 2 C px 45 0.245508 3 C px + 107 0.200455 7 C pz 137 -0.149809 9 O pz + 63 -0.122122 4 O px 78 0.122122 5 O px - Vector 33 Occ=2.000000D+00 E=-4.967800D-01 Symmetry=e' - MO Center= -1.0D-01, 1.7D-01, -4.0D-13, r^2= 7.1D+00 + Vector 33 Occ=2.000000D+00 E=-4.967782D-01 Symmetry=e' + MO Center= -1.6D-01, -1.1D-01, 1.8D-13, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.363007 4 O px 75 0.363007 5 O px - 30 0.252173 2 C px 45 0.252173 3 C px - 150 0.182675 10 O px 105 -0.164956 7 C px - 135 0.141752 9 O px 63 0.133706 4 O px - 78 0.133706 5 O px 91 -0.128961 6 C py + 60 0.281873 4 O px 75 0.281873 5 O px + 61 -0.233165 4 O py 76 -0.233165 5 O py + 30 0.195771 2 C px 45 0.195771 3 C px + 105 -0.172216 7 C px 150 0.163526 10 O px + 31 -0.161942 2 C py 46 -0.161942 3 C py - Vector 34 Occ=2.000000D+00 E=-4.967800D-01 Symmetry=e' - MO Center= 1.0D-01, -1.7D-01, -2.0D-14, r^2= 7.1D+00 + Vector 34 Occ=2.000000D+00 E=-4.967782D-01 Symmetry=e' + MO Center= 1.6D-01, 1.1D-01, -2.5D-13, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.363007 4 O py 76 0.363007 5 O py - 31 0.252173 2 C py 46 0.252173 3 C py - 166 0.189902 11 O py 121 -0.179559 8 C py - 64 0.133706 4 O py 79 0.133706 5 O py - 136 0.127298 9 O py 13 0.123105 1 Fe py + 61 0.281873 4 O py 76 0.281873 5 O py + 60 0.233165 4 O px 75 0.233165 5 O px + 31 0.195771 2 C py 46 0.195771 3 C py + 30 0.161942 2 C px 45 0.161942 3 C px + 16 -0.145416 1 Fe dxy 136 0.142647 9 O py - Vector 35 Occ=2.000000D+00 E=-4.958313D-01 Symmetry=a2" - MO Center= -1.5D-13, 5.3D-14, 4.8D-14, r^2= 6.7D+00 + Vector 35 Occ=2.000000D+00 E=-4.958113D-01 Symmetry=a2" + MO Center= -2.6D-14, -9.6D-14, 3.7D-15, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.262461 9 O pz 152 0.262461 10 O pz - 167 0.262461 11 O pz 32 -0.215713 2 C pz - 47 -0.215713 3 C pz 62 0.212081 4 O pz - 77 0.212081 5 O pz 14 0.204872 1 Fe pz - 92 0.195676 6 C pz 107 0.195676 7 C pz + 137 0.262411 9 O pz 152 0.262411 10 O pz + 167 0.262411 11 O pz 32 -0.215853 2 C pz + 47 -0.215853 3 C pz 62 0.212177 4 O pz + 77 0.212177 5 O pz 14 0.204812 1 Fe pz + 92 0.195596 6 C pz 107 0.195596 7 C pz - Vector 36 Occ=2.000000D+00 E=-4.809681D-01 Symmetry=e' - MO Center= 5.9D-01, 9.3D-01, -2.2D-15, r^2= 6.0D+00 + Vector 36 Occ=2.000000D+00 E=-4.810047D-01 Symmetry=e' + MO Center= 1.0D+00, 4.1D-01, -5.8D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 135 0.339833 9 O px 136 -0.327155 9 O py - 151 -0.255186 10 O py 91 -0.232832 6 C py - 90 0.216923 6 C px 106 -0.204447 7 C py - 165 0.164494 11 O px 15 -0.149696 1 Fe dxx - 18 0.149696 1 Fe dyy 120 0.147768 8 C px + 136 -0.340182 9 O py 135 0.317586 9 O px + 165 0.287715 11 O px 90 0.235962 6 C px + 120 0.224178 8 C px 91 -0.207628 6 C py + 15 -0.147556 1 Fe dxx 18 0.147556 1 Fe dyy + 166 0.139629 11 O py 139 -0.131381 9 O py - Vector 37 Occ=2.000000D+00 E=-4.809681D-01 Symmetry=e' - MO Center= -5.9D-01, -9.3D-01, -1.4D-15, r^2= 6.0D+00 + Vector 37 Occ=2.000000D+00 E=-4.810047D-01 Symmetry=e' + MO Center= -1.0D+00, -4.1D-01, 3.4D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.428387 11 O px 151 0.381384 10 O py - 16 0.299392 1 Fe dxy 120 0.272758 8 C px - 106 0.233311 7 C py 168 0.165791 11 O px - 154 0.147198 10 O py 105 0.124594 7 C px - 22 -0.120236 1 Fe dxy 121 0.114992 8 C py + 151 0.441160 10 O py 165 0.357428 11 O px + 16 0.295112 1 Fe dxy 106 0.284711 7 C py + 120 0.214432 8 C px 154 0.171034 10 O py + 168 0.137883 11 O px 121 0.126680 8 C py + 135 -0.122383 9 O px 22 -0.119319 1 Fe dxy - Vector 38 Occ=2.000000D+00 E=-4.731191D-01 Symmetry=a2' - MO Center= -2.7D-13, -2.2D-13, 1.9D-28, r^2= 7.9D+00 + Vector 38 Occ=2.000000D+00 E=-4.731597D-01 Symmetry=a2' + MO Center= -4.4D-14, -6.6D-14, 6.5D-29, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 0.353865 10 O py 165 -0.353865 11 O px - 135 0.259047 9 O px 136 -0.259047 9 O py - 106 0.217557 7 C py 120 -0.217557 8 C px - 90 0.159263 6 C px 91 -0.159263 6 C py - 154 0.133452 10 O py 168 -0.133452 11 O px + 151 0.353836 10 O py 165 -0.353836 11 O px + 135 0.259026 9 O px 136 -0.259026 9 O py + 106 0.217579 7 C py 120 -0.217579 8 C px + 90 0.159279 6 C px 91 -0.159279 6 C py + 154 0.133492 10 O py 168 -0.133492 11 O px - Vector 39 Occ=2.000000D+00 E=-4.713598D-01 Symmetry=e" - MO Center= -7.4D-01, 5.0D-01, -1.6D-14, r^2= 7.2D+00 + Vector 39 Occ=2.000000D+00 E=-4.713470D-01 Symmetry=e" + MO Center= 6.8D-01, -5.8D-01, -1.0D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 152 0.421934 10 O pz 137 -0.272014 9 O pz - 60 0.268449 4 O px 75 -0.268449 5 O px - 107 0.256050 7 C pz 92 -0.165071 6 C pz - 155 0.160914 10 O pz 167 -0.149920 11 O pz - 30 0.147990 2 C px 45 -0.147990 3 C px + 167 0.408447 11 O pz 137 -0.315201 9 O pz + 61 0.269187 4 O py 76 -0.269187 5 O py + 122 0.247794 8 C pz 92 -0.191224 6 C pz + 170 0.155610 11 O pz 31 0.148332 2 C py + 46 -0.148332 3 C py 140 -0.120085 9 O pz - Vector 40 Occ=2.000000D+00 E=-4.713598D-01 Symmetry=e" - MO Center= 7.4D-01, -5.0D-01, -2.0D-14, r^2= 7.2D+00 + Vector 40 Occ=2.000000D+00 E=-4.713470D-01 Symmetry=e" + MO Center= -6.8D-01, 5.8D-01, -1.0D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 0.400651 11 O pz 137 -0.330160 9 O pz - 61 0.268449 4 O py 76 -0.268449 5 O py - 122 0.243134 8 C pz 92 -0.200357 6 C pz - 170 0.152798 11 O pz 31 0.147990 2 C py - 46 -0.147990 3 C py 140 -0.125914 9 O pz + 152 0.417798 10 O pz 137 -0.289653 9 O pz + 60 0.269187 4 O px 75 -0.269187 5 O px + 107 0.253467 7 C pz 92 -0.175725 6 C pz + 155 0.159173 10 O pz 30 0.148332 2 C px + 45 -0.148332 3 C px 167 -0.128146 11 O pz - Vector 41 Occ=2.000000D+00 E=-4.706161D-01 Symmetry=a1' - MO Center= -1.5D-15, -9.3D-15, -4.1D-15, r^2= 3.5D+00 + Vector 41 Occ=2.000000D+00 E=-4.705879D-01 Symmetry=a1' + MO Center= 1.4D-14, 1.8D-14, 1.3D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.461364 1 Fe dzz 15 -0.231252 1 Fe dxx - 18 -0.231252 1 Fe dyy 105 0.216479 7 C px - 121 0.216479 8 C py 32 0.206790 2 C pz - 47 -0.206790 3 C pz 150 -0.167528 10 O px - 166 -0.167528 11 O py 90 -0.158474 6 C px + 20 0.461261 1 Fe dzz 15 -0.231160 1 Fe dxx + 18 -0.231160 1 Fe dyy 105 0.216547 7 C px + 121 0.216547 8 C py 32 0.206704 2 C pz + 47 -0.206704 3 C pz 150 -0.167610 10 O px + 166 -0.167610 11 O py 90 -0.158523 6 C px - Vector 42 Occ=2.000000D+00 E=-4.558133D-01 Symmetry=e' - MO Center= 6.7D-02, -4.6D-01, 1.5D-15, r^2= 5.1D+00 + Vector 42 Occ=2.000000D+00 E=-4.557943D-01 Symmetry=e' + MO Center= -8.6D-03, -4.7D-01, -1.5D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 0.334865 8 C py 166 -0.247821 11 O py - 61 0.236129 4 O py 76 0.236129 5 O py - 15 0.219105 1 Fe dxx 16 0.219875 1 Fe dxy - 18 -0.219105 1 Fe dyy 105 -0.195406 7 C px - 118 0.180592 8 C s 136 -0.158436 9 O py + 121 0.333493 8 C py 166 -0.243477 11 O py + 61 0.228687 4 O py 76 0.228687 5 O py + 15 0.227391 1 Fe dxx 18 -0.227391 1 Fe dyy + 105 -0.217043 7 C px 16 0.183455 1 Fe dxy + 118 0.179101 8 C s 136 -0.147567 9 O py - Vector 43 Occ=2.000000D+00 E=-4.558133D-01 Symmetry=e' - MO Center= -6.7D-02, 4.6D-01, -6.4D-15, r^2= 5.1D+00 + Vector 43 Occ=2.000000D+00 E=-4.557943D-01 Symmetry=e' + MO Center= 8.6D-03, 4.7D-01, 2.8D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.438211 1 Fe dxy 105 0.272005 7 C px - 60 0.236129 4 O px 75 0.236129 5 O px - 91 0.235701 6 C py 150 -0.226075 10 O px - 90 0.202212 6 C px 135 -0.201930 9 O px - 88 -0.161690 6 C s 103 0.151105 7 C s + 16 0.454783 1 Fe dxy 105 0.255379 7 C px + 91 0.241267 6 C py 60 0.228687 4 O px + 75 0.228687 5 O px 150 -0.216362 10 O px + 90 0.213422 6 C px 135 -0.201797 9 O px + 88 -0.167741 6 C s 103 0.142470 7 C s - Vector 44 Occ=2.000000D+00 E=-4.390638D-01 Symmetry=a2" - MO Center= 8.4D-15, 1.4D-14, 7.1D-15, r^2= 5.9D+00 + Vector 44 Occ=2.000000D+00 E=-4.390687D-01 Symmetry=a2" + MO Center= -2.8D-16, 7.1D-15, 1.0D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.297681 2 C pz 47 0.297681 3 C pz - 137 0.257650 9 O pz 152 0.257650 10 O pz - 167 0.257650 11 O pz 14 -0.224088 1 Fe pz - 62 -0.210404 4 O pz 77 -0.210404 5 O pz - 11 -0.175939 1 Fe pz 28 -0.173711 2 C s + 32 0.297580 2 C pz 47 0.297580 3 C pz + 137 0.257825 9 O pz 152 0.257825 10 O pz + 167 0.257825 11 O pz 14 -0.224240 1 Fe pz + 62 -0.210337 4 O pz 77 -0.210337 5 O pz + 11 -0.175886 1 Fe pz 28 -0.173649 2 C s - Vector 45 Occ=2.000000D+00 E=-3.196134D-01 Symmetry=e" - MO Center= -1.3D-01, 7.4D-03, 4.2D-15, r^2= 2.4D+00 + Vector 45 Occ=2.000000D+00 E=-3.196452D-01 Symmetry=e" + MO Center= 8.5D-02, 1.0D-01, 8.0D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.300645 1 Fe dxz 19 -0.496850 1 Fe dyz - 23 -0.385249 1 Fe dxz 152 -0.185480 10 O pz - 60 0.177537 4 O px 75 -0.177537 5 O px - 25 0.147166 1 Fe dyz 167 0.109359 11 O pz - 155 -0.098443 10 O pz 30 -0.085481 2 C px + 17 1.031838 1 Fe dxz 19 0.934756 1 Fe dyz + 23 -0.305869 1 Fe dxz 25 -0.277091 1 Fe dyz + 137 0.186319 9 O pz 60 0.140840 4 O px + 75 -0.140840 5 O px 61 0.127589 4 O py + 76 -0.127589 5 O py 152 -0.101125 10 O pz - Vector 46 Occ=2.000000D+00 E=-3.196134D-01 Symmetry=e" - MO Center= 1.3D-01, -7.4D-03, -6.1D-14, r^2= 2.4D+00 + Vector 46 Occ=2.000000D+00 E=-3.196452D-01 Symmetry=e" + MO Center= -8.5D-02, -1.0D-01, 8.0D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.300645 1 Fe dyz 17 0.496850 1 Fe dxz - 25 -0.385249 1 Fe dyz 61 0.177537 4 O py - 76 -0.177537 5 O py 137 0.170226 9 O pz - 167 -0.151035 11 O pz 23 -0.147166 1 Fe dxz - 140 0.090347 9 O pz 31 -0.085481 2 C py + 19 1.031838 1 Fe dyz 17 -0.934756 1 Fe dxz + 25 -0.305869 1 Fe dyz 23 0.277091 1 Fe dxz + 167 -0.165956 11 O pz 152 0.156758 10 O pz + 61 0.140840 4 O py 76 -0.140840 5 O py + 60 -0.127589 4 O px 75 0.127589 5 O px - Vector 47 Occ=2.000000D+00 E=-2.612712D-01 Symmetry=e' - MO Center= -1.4D-01, -3.5D-01, -7.3D-15, r^2= 2.7D+00 + Vector 47 Occ=2.000000D+00 E=-2.613321D-01 Symmetry=e' + MO Center= 2.7D-01, 2.6D-01, -3.6D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.180372 1 Fe dxy 12 0.337689 1 Fe px - 165 -0.226905 11 O px 13 0.223936 1 Fe py - 151 -0.187705 10 O py 22 -0.155768 1 Fe dxy - 120 0.154085 8 C px 106 0.129985 7 C py - 168 -0.120267 11 O px 15 -0.119539 1 Fe dxx + 15 0.602233 1 Fe dxx 18 -0.602233 1 Fe dyy + 12 -0.288720 1 Fe px 13 0.284432 1 Fe py + 135 0.169777 9 O px 136 -0.170605 9 O py + 91 0.114436 6 C py 90 -0.113623 6 C px + 165 0.100296 11 O px 151 -0.097132 10 O py - Vector 48 Occ=2.000000D+00 E=-2.612712D-01 Symmetry=e' - MO Center= 1.4D-01, 3.5D-01, 6.8D-14, r^2= 2.7D+00 + Vector 48 Occ=2.000000D+00 E=-2.613321D-01 Symmetry=e' + MO Center= -2.7D-01, -2.6D-01, 2.5D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.590186 1 Fe dxx 18 -0.590186 1 Fe dyy - 13 0.337689 1 Fe py 16 0.239077 1 Fe dxy - 12 -0.223936 1 Fe px 135 0.177829 9 O px - 136 -0.155864 9 O py 151 -0.138759 10 O py - 90 -0.122610 6 C px 10 0.111693 1 Fe py + 16 1.204465 1 Fe dxy 13 0.288720 1 Fe py + 12 0.284432 1 Fe px 151 -0.212197 10 O py + 165 -0.210719 11 O px 22 -0.158736 1 Fe dxy + 106 0.145298 7 C py 120 0.144390 8 C px + 154 -0.110456 10 O py 168 -0.109515 11 O px - Vector 49 Occ=0.000000D+00 E=-5.813748D-02 Symmetry=e" - MO Center= 3.9D-02, -4.0D-01, 1.7D-15, r^2= 4.5D+00 + Vector 49 Occ=0.000000D+00 E=-5.813253D-02 Symmetry=e" + MO Center= -1.4D-01, 3.7D-01, -9.9D-17, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.907395 1 Fe dyz 17 -0.324263 1 Fe dxz - 122 -0.312553 8 C pz 31 0.265888 2 C py - 46 -0.265888 3 C py 167 0.253175 11 O pz - 125 -0.235846 8 C pz 61 -0.210240 4 O py - 76 0.210240 5 O py 170 0.195551 11 O pz + 17 0.941954 1 Fe dxz 107 -0.279172 7 C pz + 30 0.275915 2 C px 45 -0.275915 3 C px + 92 0.263709 6 C pz 152 0.226065 10 O pz + 60 -0.218174 4 O px 75 0.218174 5 O px + 137 -0.213544 9 O pz 110 -0.209936 7 C pz - Vector 50 Occ=0.000000D+00 E=-5.813748D-02 Symmetry=e" - MO Center= -3.9D-02, 4.0D-01, 8.1D-14, r^2= 4.5D+00 + Vector 50 Occ=0.000000D+00 E=-5.813253D-02 Symmetry=e" + MO Center= 1.4D-01, -3.7D-01, -2.8D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.907395 1 Fe dxz 19 0.324263 1 Fe dyz - 92 0.283430 6 C pz 30 0.265888 2 C px - 45 -0.265888 3 C px 107 -0.257927 7 C pz - 137 -0.229585 9 O pz 95 0.213870 6 C pz - 60 -0.210240 4 O px 75 0.210240 5 O px + 19 0.941954 1 Fe dyz 122 -0.313432 8 C pz + 31 0.275915 2 C py 46 -0.275915 3 C py + 167 0.253809 11 O pz 125 -0.235699 8 C pz + 61 -0.218174 4 O py 76 0.218174 5 O py + 17 -0.203239 1 Fe dxz 170 0.195684 11 O pz - Vector 51 Occ=0.000000D+00 E=-4.798385D-02 Symmetry=e' - MO Center= 8.2D-03, 5.4D-02, -6.6D-14, r^2= 5.2D+00 + Vector 51 Occ=0.000000D+00 E=-4.799348D-02 Symmetry=e' + MO Center= -2.1D-02, 5.0D-02, 7.2D-17, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.461599 1 Fe dxy 89 0.461859 6 C s - 30 -0.436926 2 C px 45 -0.436926 3 C px - 104 -0.362198 7 C s 33 -0.313062 2 C px - 48 -0.313062 3 C px 22 -0.294914 1 Fe dxy - 60 0.286599 4 O px 75 0.286599 5 O px + 30 0.480620 2 C px 45 0.480620 3 C px + 104 0.435732 7 C s 16 -0.403441 1 Fe dxy + 89 -0.401595 6 C s 33 0.344555 2 C px + 48 0.344555 3 C px 60 -0.315265 4 O px + 75 -0.315265 5 O px 63 -0.265189 4 O px - Vector 52 Occ=0.000000D+00 E=-4.798385D-02 Symmetry=e' - MO Center= -8.2D-03, -5.4D-02, 6.3D-16, r^2= 5.2D+00 + Vector 52 Occ=0.000000D+00 E=-4.799348D-02 Symmetry=e' + MO Center= 2.1D-02, -5.0D-02, -1.3D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 0.475769 8 C s 31 0.436926 2 C py - 46 0.436926 3 C py 104 -0.324194 7 C s - 34 0.313062 2 C py 49 0.313062 3 C py - 61 -0.286599 4 O py 76 -0.286599 5 O py - 64 -0.241032 4 O py 79 -0.241032 5 O py + 119 0.483431 8 C s 31 0.480620 2 C py + 46 0.480620 3 C py 34 0.344555 2 C py + 49 0.344555 3 C py 61 -0.315265 4 O py + 76 -0.315265 5 O py 16 -0.272525 1 Fe dxy + 89 -0.271278 6 C s 64 -0.265189 4 O py - Vector 53 Occ=0.000000D+00 E=-4.229900D-02 Symmetry=a2" - MO Center= 2.1D-14, -2.6D-15, -3.3D-15, r^2= 5.6D+00 + Vector 53 Occ=0.000000D+00 E=-4.235158D-02 Symmetry=a2" + MO Center= -2.3D-16, -1.8D-16, 1.4D-17, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.421372 2 C s 44 -0.421372 3 C s - 92 -0.395299 6 C pz 107 -0.395299 7 C pz - 122 -0.395299 8 C pz 95 -0.297392 6 C pz - 110 -0.297392 7 C pz 125 -0.297392 8 C pz - 14 -0.283483 1 Fe pz 137 0.270818 9 O pz + 29 0.421442 2 C s 44 -0.421442 3 C s + 92 -0.395369 6 C pz 107 -0.395369 7 C pz + 122 -0.395369 8 C pz 95 -0.297207 6 C pz + 110 -0.297207 7 C pz 125 -0.297207 8 C pz + 14 -0.283676 1 Fe pz 137 0.270854 9 O pz - Vector 54 Occ=0.000000D+00 E=-3.767588D-02 Symmetry=a2' - MO Center= 2.4D-16, -8.3D-16, -1.3D-28, r^2= 5.7D+00 + Vector 54 Occ=0.000000D+00 E=-3.764562D-02 Symmetry=a2' + MO Center= -8.2D-14, 2.3D-14, 1.2D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.421227 7 C py 120 -0.421227 8 C px - 90 0.308359 6 C px 91 -0.308359 6 C py - 109 0.309370 7 C py 123 -0.309370 8 C px - 151 -0.271941 10 O py 165 0.271941 11 O px - 154 -0.232770 10 O py 168 0.232770 11 O px + 106 0.421174 7 C py 120 -0.421174 8 C px + 90 0.308320 6 C px 91 -0.308320 6 C py + 109 0.309479 7 C py 123 -0.309479 8 C px + 151 -0.271866 10 O py 165 0.271866 11 O px + 154 -0.232866 10 O py 168 0.232866 11 O px - Vector 55 Occ=0.000000D+00 E=-3.734804D-02 Symmetry=a1' - MO Center= -1.3D-14, -7.1D-15, 4.9D-16, r^2= 2.1D+00 + Vector 55 Occ=0.000000D+00 E=-3.736086D-02 Symmetry=a1' + MO Center= -2.1D-16, -2.6D-16, 2.9D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.869532 1 Fe dzz 15 -0.421929 1 Fe dxx - 18 -0.421929 1 Fe dyy 29 0.235558 2 C s - 44 0.235558 3 C s 89 -0.228000 6 C s - 104 -0.228000 7 C s 119 -0.228000 8 C s - 26 0.176908 1 Fe dzz 28 0.160290 2 C s + 20 0.869554 1 Fe dzz 15 -0.422004 1 Fe dxx + 18 -0.422004 1 Fe dyy 29 0.235525 2 C s + 44 0.235525 3 C s 89 -0.228620 6 C s + 104 -0.228620 7 C s 119 -0.228620 8 C s + 26 0.176936 1 Fe dzz 28 0.160269 2 C s - Vector 56 Occ=0.000000D+00 E=-2.766237D-02 Symmetry=e' - MO Center= -6.4D-01, 9.3D-02, -1.8D-16, r^2= 4.2D+00 + Vector 56 Occ=0.000000D+00 E=-2.762216D-02 Symmetry=e' + MO Center= 9.6D-03, 6.4D-01, 2.3D-17, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.830157 1 Fe dxy 106 -0.457582 7 C py - 151 0.317764 10 O py 109 -0.312982 7 C py - 154 0.251074 10 O py 120 -0.240882 8 C px - 15 0.208506 1 Fe dxx 18 -0.208506 1 Fe dyy - 91 -0.184159 6 C py 123 -0.174990 8 C px + 15 0.430198 1 Fe dxx 18 -0.430198 1 Fe dyy + 106 -0.370514 7 C py 16 0.348915 1 Fe dxy + 91 -0.325421 6 C py 90 0.297511 6 C px + 151 0.261761 10 O py 109 -0.245093 7 C py + 136 0.233214 9 O py 93 0.216158 6 C px - Vector 57 Occ=0.000000D+00 E=-2.766237D-02 Symmetry=e' - MO Center= 6.4D-01, -9.3D-02, -1.0D-14, r^2= 4.2D+00 + Vector 57 Occ=0.000000D+00 E=-2.762216D-02 Symmetry=e' + MO Center= -9.6D-03, -6.4D-01, 9.7D-18, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.415079 1 Fe dxx 16 -0.417012 1 Fe dxy - 18 -0.415079 1 Fe dyy 120 0.391125 8 C px - 90 0.317073 6 C px 91 -0.283636 6 C py - 165 -0.275693 11 O px 123 0.259914 8 C px - 135 -0.228813 9 O px 168 -0.216918 11 O px + 16 0.860397 1 Fe dxy 120 -0.452865 8 C px + 165 0.313894 11 O px 123 -0.310888 8 C px + 106 -0.271477 7 C py 168 0.248336 11 O px + 109 -0.195358 7 C py 151 0.183367 10 O py + 15 -0.174458 1 Fe dxx 18 0.174458 1 Fe dyy - Vector 58 Occ=0.000000D+00 E= 4.415643D-03 Symmetry=e" - MO Center= 1.8D-01, -5.0D-01, -4.6D-15, r^2= 5.3D+00 + Vector 58 Occ=0.000000D+00 E= 4.343464D-03 Symmetry=e" + MO Center= 4.3D-01, -3.1D-01, 9.5D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 122 0.498339 8 C pz 125 0.491931 8 C pz - 31 0.398416 2 C py 46 -0.398416 3 C py - 170 -0.289461 11 O pz 34 0.281958 2 C py - 49 -0.281958 3 C py 167 -0.279012 11 O pz - 92 -0.265817 6 C pz 95 -0.262398 6 C pz + 122 0.469381 8 C pz 125 0.463621 8 C pz + 31 0.407103 2 C py 46 -0.407103 3 C py + 92 -0.380450 6 C pz 95 -0.375782 6 C pz + 34 0.288294 2 C py 49 -0.288294 3 C py + 170 -0.272615 11 O pz 167 -0.262803 11 O pz - Vector 59 Occ=0.000000D+00 E= 4.415643D-03 Symmetry=e" - MO Center= -1.8D-01, 5.0D-01, 6.5D-16, r^2= 5.3D+00 + Vector 59 Occ=0.000000D+00 E= 4.343464D-03 Symmetry=e" + MO Center= -4.3D-01, 3.1D-01, 2.8D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 0.441186 7 C pz 110 0.435512 7 C pz - 92 -0.421963 6 C pz 95 -0.416537 6 C pz - 30 0.398416 2 C px 45 -0.398416 3 C px - 33 0.281958 2 C px 48 -0.281958 3 C px - 155 -0.256264 10 O pz 152 -0.247013 10 O pz + 107 0.490650 7 C pz 110 0.484629 7 C pz + 30 0.407103 2 C px 45 -0.407103 3 C px + 92 -0.322341 6 C pz 95 -0.318385 6 C pz + 33 0.288294 2 C px 48 -0.288294 3 C px + 155 -0.284968 10 O pz 152 -0.274712 10 O pz - Vector 60 Occ=0.000000D+00 E= 3.272097D-02 Symmetry=a1' - MO Center= 2.1D-14, -1.4D-15, -5.6D-14, r^2= 1.1D+01 + Vector 60 Occ=0.000000D+00 E= 3.276014D-02 Symmetry=a1' + MO Center= -5.5D-14, -5.4D-14, -8.5D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.376351 1 Fe s 4 -0.751303 1 Fe s - 21 -0.435701 1 Fe dxx 24 -0.435701 1 Fe dyy - 29 -0.374744 2 C s 44 -0.374744 3 C s - 26 -0.321095 1 Fe dzz 89 -0.275034 6 C s - 104 -0.275034 7 C s 119 -0.275034 8 C s + 5 3.369454 1 Fe s 4 -0.748545 1 Fe s + 21 -0.432711 1 Fe dxx 24 -0.432711 1 Fe dyy + 29 -0.374673 2 C s 44 -0.374673 3 C s + 26 -0.318733 1 Fe dzz 89 -0.275882 6 C s + 104 -0.275882 7 C s 119 -0.275882 8 C s - Vector 61 Occ=0.000000D+00 E= 1.338210D-01 Symmetry=a2" - MO Center= -2.5D-15, 2.6D-15, 4.6D-14, r^2= 1.0D+01 + Vector 61 Occ=0.000000D+00 E= 1.337986D-01 Symmetry=a2" + MO Center= 7.1D-16, -2.6D-15, 6.2D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.559049 2 C pz 50 1.559049 3 C pz - 59 -1.028018 4 O s 74 1.028018 5 O s - 14 0.788737 1 Fe pz 95 0.423957 6 C pz - 110 0.423957 7 C pz 125 0.423957 8 C pz - 29 -0.273953 2 C s 44 0.273953 3 C s + 35 1.558778 2 C pz 50 1.558778 3 C pz + 59 -1.028153 4 O s 74 1.028153 5 O s + 14 0.788286 1 Fe pz 95 0.424043 6 C pz + 110 0.424043 7 C pz 125 0.424043 8 C pz + 29 -0.273588 2 C s 44 0.273588 3 C s - Vector 62 Occ=0.000000D+00 E= 1.567595D-01 Symmetry=e' - MO Center= -1.0D+00, -1.1D-02, -3.1D-16, r^2= 9.5D+00 + Vector 62 Occ=0.000000D+00 E= 1.567198D-01 Symmetry=e' + MO Center= 5.9D-01, -8.1D-01, -5.6D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 1.536064 7 C px 149 1.352511 10 O s - 124 -0.899943 8 C py 164 -0.836832 11 O s - 93 0.612223 6 C px 134 -0.515679 9 O s - 123 0.466992 8 C px 109 -0.450413 7 C py - 33 0.398000 2 C px 48 0.398000 3 C px + 124 1.546600 8 C py 164 1.342328 11 O s + 94 0.889145 6 C py 134 -0.886089 9 O s + 93 0.593087 6 C px 108 -0.454135 7 C px + 149 -0.456239 10 O s 34 0.430828 2 C py + 49 0.430828 3 C py 109 0.390212 7 C py - Vector 63 Occ=0.000000D+00 E= 1.567595D-01 Symmetry=e' - MO Center= 1.0D+00, 1.1D-02, -3.4D-15, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.567198D-01 Symmetry=e' + MO Center= -5.9D-01, 8.1D-01, -1.1D-16, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 1.276527 8 C py 134 -1.264018 9 O s - 94 1.131296 6 C py 164 1.078600 11 O s - 93 0.983792 6 C px 34 0.398000 2 C py - 49 0.398000 3 C py 89 0.323340 6 C s - 108 0.282714 7 C px 119 -0.275909 8 C s + 108 1.493759 7 C px 149 1.286577 10 O s + 134 -1.038403 9 O s 93 0.994826 6 C px + 94 0.742195 6 C py 33 0.430828 2 C px + 48 0.430828 3 C px 123 0.337371 8 C px + 104 -0.331345 7 C s 109 -0.305028 7 C py - Vector 64 Occ=0.000000D+00 E= 1.847924D-01 Symmetry=a1' - MO Center= -3.1D-15, -2.5D-15, 6.9D-16, r^2= 8.9D+00 + Vector 64 Occ=0.000000D+00 E= 1.847703D-01 Symmetry=a1' + MO Center= -9.0D-15, -4.1D-14, -5.4D-14, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.465903 1 Fe dzz 29 -1.836169 2 C s - 44 -1.836169 3 C s 89 1.348799 6 C s - 104 1.348799 7 C s 119 1.348799 8 C s - 21 -1.194682 1 Fe dxx 24 -1.194682 1 Fe dyy - 35 1.056287 2 C pz 50 -1.056287 3 C pz + 26 2.466165 1 Fe dzz 29 -1.837334 2 C s + 44 -1.837334 3 C s 89 1.348941 6 C s + 104 1.348941 7 C s 119 1.348941 8 C s + 21 -1.195716 1 Fe dxx 24 -1.195716 1 Fe dyy + 35 1.056354 2 C pz 50 -1.056354 3 C pz - Vector 65 Occ=0.000000D+00 E= 2.349073D-01 Symmetry=e' - MO Center= -5.9D-01, 3.9D-01, -3.3D-17, r^2= 6.5D+00 + Vector 65 Occ=0.000000D+00 E= 2.347711D-01 Symmetry=e' + MO Center= 5.6D-01, 4.2D-01, -5.1D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.428259 1 Fe dxy 119 2.150644 8 C s - 13 1.861641 1 Fe py 89 -1.781610 6 C s - 21 0.991372 1 Fe dxx 24 -0.991372 1 Fe dyy - 124 0.936575 8 C py 94 0.652822 6 C py - 106 0.549269 7 C py 93 0.459007 6 C px + 104 2.070346 7 C s 119 -1.910547 8 C s + 21 -1.565405 1 Fe dxx 24 1.565405 1 Fe dyy + 12 1.415653 1 Fe px 13 -1.231598 1 Fe py + 108 0.859248 7 C px 124 -0.784253 8 C py + 90 0.406113 6 C px 91 -0.405820 6 C py - Vector 66 Occ=0.000000D+00 E= 2.349073D-01 Symmetry=e' - MO Center= 5.9D-01, -3.9D-01, -1.8D-15, r^2= 6.5D+00 + Vector 66 Occ=0.000000D+00 E= 2.347711D-01 Symmetry=e' + MO Center= -5.6D-01, -4.2D-01, 8.6D-17, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.270288 7 C s 22 1.982744 1 Fe dxy - 12 1.861641 1 Fe px 89 -1.454736 6 C s - 21 -1.214129 1 Fe dxx 24 1.214129 1 Fe dyy - 108 0.976685 7 C px 119 -0.815551 8 C s - 93 0.572602 6 C px 120 0.520465 8 C px + 22 3.130811 1 Fe dxy 89 -2.298369 6 C s + 13 1.415653 1 Fe py 119 1.287574 8 C s + 12 1.231598 1 Fe px 104 1.010795 7 C s + 94 0.729048 6 C py 93 0.707701 6 C px + 124 0.596456 8 C py 106 0.499203 7 C py - Vector 67 Occ=0.000000D+00 E= 2.598498D-01 Symmetry=a1' - MO Center= 1.3D-13, -1.7D-14, 4.4D-16, r^2= 1.0D+01 + Vector 67 Occ=0.000000D+00 E= 2.598717D-01 Symmetry=a1' + MO Center= 2.6D-14, 2.4D-14, -5.1D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.956127 6 C s 104 0.956127 7 C s - 108 -0.956784 7 C px 119 0.956127 8 C s - 124 -0.956784 8 C py 134 -0.940290 9 O s - 149 -0.940290 10 O s 164 -0.940290 11 O s - 21 -0.858490 1 Fe dxx 24 -0.858490 1 Fe dyy + 89 0.956438 6 C s 104 0.956438 7 C s + 108 -0.956980 7 C px 119 0.956438 8 C s + 124 -0.956980 8 C py 134 -0.940339 9 O s + 149 -0.940339 10 O s 164 -0.940339 11 O s + 21 -0.860608 1 Fe dxx 24 -0.860608 1 Fe dyy - Vector 68 Occ=0.000000D+00 E= 2.714057D-01 Symmetry=e" - MO Center= -1.3D-01, -1.6D-01, 1.8D-15, r^2= 7.3D+00 + Vector 68 Occ=0.000000D+00 E= 2.713635D-01 Symmetry=e" + MO Center= 1.2D-01, -1.7D-01, 5.9D-15, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.313519 1 Fe dyz 23 -3.844860 1 Fe dxz - 125 1.688083 8 C pz 110 -1.579704 7 C pz - 34 -1.088497 2 C py 49 1.088497 3 C py - 33 0.970233 2 C px 48 -0.970233 3 C px - 122 -0.244400 8 C pz 170 -0.230727 11 O pz + 25 5.759480 1 Fe dyz 125 1.857171 8 C pz + 34 -1.451699 2 C py 49 1.451699 3 C py + 95 -1.231971 6 C pz 110 -0.625201 7 C pz + 23 -0.434856 1 Fe dxz 19 0.288167 1 Fe dyz + 122 -0.268772 8 C pz 170 -0.253384 11 O pz - Vector 69 Occ=0.000000D+00 E= 2.714057D-01 Symmetry=e" - MO Center= 1.3D-01, 1.6D-01, 4.7D-15, r^2= 7.3D+00 + Vector 69 Occ=0.000000D+00 E= 2.713635D-01 Symmetry=e" + MO Center= -1.2D-01, 1.7D-01, -1.6D-16, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 4.313519 1 Fe dxz 25 3.844860 1 Fe dyz - 95 -1.886658 6 C pz 33 -1.088497 2 C px - 48 1.088497 3 C px 110 1.037188 7 C pz - 34 -0.970233 2 C py 49 0.970233 3 C py - 125 0.849470 8 C pz 92 0.273149 6 C pz + 23 5.759480 1 Fe dxz 110 1.783517 7 C pz + 33 -1.451699 2 C px 48 1.451699 3 C px + 95 -1.433198 6 C pz 25 0.434856 1 Fe dyz + 125 -0.350319 8 C pz 17 0.288167 1 Fe dxz + 107 -0.258113 7 C pz 155 -0.243335 10 O pz - Vector 70 Occ=0.000000D+00 E= 2.950050D-01 Symmetry=a1' - MO Center= -2.5D-14, -5.3D-15, -1.0D-13, r^2= 9.0D+00 + Vector 70 Occ=0.000000D+00 E= 2.951619D-01 Symmetry=a1' + MO Center= 5.6D-15, 3.7D-15, 5.0D-15, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.529652 1 Fe s 26 -2.802913 1 Fe dzz - 21 -1.842432 1 Fe dxx 24 -1.842432 1 Fe dyy - 4 -0.600263 1 Fe s 29 0.532055 2 C s - 44 0.532055 3 C s 59 -0.383216 4 O s - 74 -0.383216 5 O s 3 0.364363 1 Fe s + 5 5.528168 1 Fe s 26 -2.810170 1 Fe dzz + 21 -1.840745 1 Fe dxx 24 -1.840745 1 Fe dyy + 4 -0.600105 1 Fe s 29 0.539567 2 C s + 44 0.539567 3 C s 59 -0.386242 4 O s + 74 -0.386242 5 O s 35 0.367142 2 C pz - Vector 71 Occ=0.000000D+00 E= 3.113840D-01 Symmetry=e" - MO Center= -8.6D-02, 1.4D-02, -6.6D-16, r^2= 6.5D+00 + Vector 71 Occ=0.000000D+00 E= 3.112656D-01 Symmetry=e" + MO Center= 7.3D-02, 4.5D-02, 3.7D-17, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.052544 1 Fe dyz 31 -0.518769 2 C py - 46 0.518769 3 C py 34 0.460277 2 C py - 49 -0.460277 3 C py 23 0.341692 1 Fe dxz - 92 -0.320970 6 C pz 122 0.302207 8 C pz - 95 -0.228002 6 C pz 125 0.214674 8 C pz + 23 0.864392 1 Fe dxz 25 -0.680223 1 Fe dyz + 30 -0.428606 2 C px 45 0.428606 3 C px + 33 0.381865 2 C px 48 -0.381865 3 C px + 31 0.337287 2 C py 46 -0.337287 3 C py + 107 0.331318 7 C pz 34 -0.300504 2 C py - Vector 72 Occ=0.000000D+00 E= 3.113840D-01 Symmetry=e" - MO Center= 8.6D-02, -1.4D-02, -1.3D-16, r^2= 6.5D+00 + Vector 72 Occ=0.000000D+00 E= 3.112656D-01 Symmetry=e" + MO Center= -7.3D-02, -4.5D-02, 2.8D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.052544 1 Fe dxz 30 -0.518769 2 C px - 45 0.518769 3 C px 33 0.460277 2 C px - 48 -0.460277 3 C px 107 0.359791 7 C pz - 25 -0.341692 1 Fe dyz 110 0.255579 7 C pz - 155 -0.208083 10 O pz 122 -0.196144 8 C pz + 25 0.864392 1 Fe dyz 23 0.680223 1 Fe dxz + 31 -0.428606 2 C py 46 0.428606 3 C py + 34 0.381865 2 C py 49 -0.381865 3 C py + 92 -0.357933 6 C pz 30 -0.337287 2 C px + 45 0.337287 3 C px 33 0.300504 2 C px - Vector 73 Occ=0.000000D+00 E= 3.431389D-01 Symmetry=a2" - MO Center= -2.2D-14, -2.4D-14, 2.2D-13, r^2= 1.1D+01 + Vector 73 Occ=0.000000D+00 E= 3.430308D-01 Symmetry=a2" + MO Center= 5.4D-15, 1.6D-14, -4.9D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.483331 1 Fe pz 35 1.471767 2 C pz - 50 1.471767 3 C pz 59 -0.814534 4 O s - 74 0.814534 5 O s 95 -0.759755 6 C pz - 110 -0.759755 7 C pz 125 -0.759755 8 C pz - 29 -0.751463 2 C s 44 0.751463 3 C s + 14 2.482407 1 Fe pz 35 1.471599 2 C pz + 50 1.471599 3 C pz 59 -0.814805 4 O s + 74 0.814805 5 O s 95 -0.759476 6 C pz + 110 -0.759476 7 C pz 125 -0.759476 8 C pz + 29 -0.750383 2 C s 44 0.750383 3 C s - Vector 74 Occ=0.000000D+00 E= 3.456018D-01 Symmetry=e' - MO Center= -3.1D-01, -3.8D-01, -3.1D-14, r^2= 8.6D+00 + Vector 74 Occ=0.000000D+00 E= 3.457961D-01 Symmetry=e' + MO Center= -3.2D-01, -3.8D-01, -2.0D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.587128 1 Fe dxx 24 -1.587128 1 Fe dyy - 13 -1.310498 1 Fe py 124 -1.204458 8 C py - 12 1.182858 1 Fe px 108 1.173443 7 C px - 93 -0.951643 6 C px 164 -0.867834 11 O s - 94 0.863117 6 C py 149 0.818008 10 O s + 21 1.581031 1 Fe dxx 24 -1.581031 1 Fe dyy + 13 -1.294171 1 Fe py 12 1.198703 1 Fe px + 124 -1.199727 8 C py 108 1.176399 7 C px + 93 -0.935432 6 C px 94 0.869204 6 C py + 164 -0.861655 11 O s 149 0.824376 10 O s - Vector 75 Occ=0.000000D+00 E= 3.456018D-01 Symmetry=e' - MO Center= 3.1D-01, 3.8D-01, -2.6D-15, r^2= 8.6D+00 + Vector 75 Occ=0.000000D+00 E= 3.457961D-01 Symmetry=e' + MO Center= 3.2D-01, 3.8D-01, -1.5D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.174256 1 Fe dxy 12 -1.310498 1 Fe px - 123 1.249379 8 C px 109 1.213988 7 C py - 13 -1.182858 1 Fe py 134 0.973321 9 O s - 94 -0.911098 6 C py 89 -0.841785 6 C s - 93 -0.818196 6 C px 33 0.560952 2 C px + 22 3.162062 1 Fe dxy 12 -1.294171 1 Fe px + 123 1.238807 8 C px 109 1.212596 7 C py + 13 -1.198703 1 Fe py 134 0.973430 9 O s + 94 -0.899235 6 C py 89 -0.838796 6 C s + 93 -0.830124 6 C px 33 0.555644 2 C px - Vector 76 Occ=0.000000D+00 E= 3.734245D-01 Symmetry=a1' - MO Center= 2.4D-14, -2.0D-14, -1.9D-13, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 3.734828D-01 Symmetry=a1' + MO Center= 3.2D-14, 3.1D-14, 6.1D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 4.784380 2 C s 44 4.784380 3 C s - 26 -4.168182 1 Fe dzz 5 -1.834922 1 Fe s - 59 -1.581416 4 O s 74 -1.581416 5 O s - 21 1.247840 1 Fe dxx 24 1.247840 1 Fe dyy - 65 0.911152 4 O pz 80 -0.911152 5 O pz + 29 4.784152 2 C s 44 4.784152 3 C s + 26 -4.166029 1 Fe dzz 5 -1.837639 1 Fe s + 59 -1.580557 4 O s 74 -1.580557 5 O s + 21 1.248709 1 Fe dxx 24 1.248709 1 Fe dyy + 65 0.911028 4 O pz 80 -0.911028 5 O pz - Vector 77 Occ=0.000000D+00 E= 3.845110D-01 Symmetry=a2' - MO Center= -3.9D-13, 4.2D-12, -5.4D-18, r^2= 8.3D+00 + Vector 77 Occ=0.000000D+00 E= 3.845994D-01 Symmetry=a2' + MO Center= -1.1D-14, 1.3D-14, -2.9D-28, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 0.822967 7 C py 123 -0.822967 8 C px - 93 0.602454 6 C px 94 -0.602454 6 C py - 106 -0.425295 7 C py 120 0.425295 8 C px - 90 -0.311338 6 C px 91 0.311338 6 C py - 108 0.220513 7 C px 124 -0.220513 8 C py + 109 0.823678 7 C py 123 -0.823678 8 C px + 93 0.602974 6 C px 94 -0.602974 6 C py + 106 -0.425391 7 C py 120 0.425391 8 C px + 90 -0.311408 6 C px 91 0.311408 6 C py + 108 0.220704 7 C px 124 -0.220704 8 C py - Vector 78 Occ=0.000000D+00 E= 3.932118D-01 Symmetry=e' - MO Center= -3.8D-01, 6.6D-01, -2.0D-15, r^2= 7.4D+00 + Vector 78 Occ=0.000000D+00 E= 3.932817D-01 Symmetry=e' + MO Center= -2.6D-01, -7.2D-01, -2.3D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.412767 1 Fe dxy 109 1.993119 7 C py - 21 1.564655 1 Fe dxx 24 -1.564655 1 Fe dyy - 93 -1.470168 6 C px 13 -1.215052 1 Fe py - 94 1.084038 6 C py 108 0.710217 7 C px - 34 -0.568509 2 C py 49 -0.568509 3 C py + 22 3.872582 1 Fe dxy 123 2.141327 8 C px + 109 1.708457 7 C py 12 -1.035482 1 Fe px + 13 -0.660873 1 Fe py 94 -0.659250 6 C py + 33 -0.481943 2 C px 48 -0.481943 3 C px + 124 0.433388 8 C py 21 -0.427595 1 Fe dxx - Vector 79 Occ=0.000000D+00 E= 3.932118D-01 Symmetry=e' - MO Center= 3.8D-01, -6.6D-01, 3.6D-15, r^2= 7.4D+00 + Vector 79 Occ=0.000000D+00 E= 3.932817D-01 Symmetry=e' + MO Center= 2.6D-01, 7.2D-01, 1.4D-17, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.129309 1 Fe dxy 123 2.168002 8 C px - 94 -1.235076 6 C py 12 -1.215052 1 Fe px - 21 -1.206383 1 Fe dxx 24 1.206383 1 Fe dyy - 109 0.945309 7 C py 93 0.734274 6 C px - 124 0.642404 8 C py 33 -0.568509 2 C px + 21 1.936291 1 Fe dxx 24 -1.936291 1 Fe dyy + 93 -1.647647 6 C px 94 1.510492 6 C py + 109 1.405165 7 C py 13 -1.035482 1 Fe py + 22 0.855191 1 Fe dxy 108 0.720061 7 C px + 12 0.660873 1 Fe px 124 -0.592666 8 C py - Vector 80 Occ=0.000000D+00 E= 4.653029D-01 Symmetry=e' - MO Center= -1.7D-01, 4.3D-02, -1.2D-12, r^2= 7.3D+00 + Vector 80 Occ=0.000000D+00 E= 4.653795D-01 Symmetry=e' + MO Center= 1.6D-01, -8.6D-02, 4.5D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 5.366605 7 C s 12 3.577477 1 Fe px - 22 3.273242 1 Fe dxy 21 -2.888936 1 Fe dxx - 24 2.888936 1 Fe dyy 119 -2.721255 8 C s - 89 -2.645350 6 C s 123 1.882570 8 C px - 93 1.737007 6 C px 108 1.323472 7 C px + 22 5.317361 1 Fe dxy 119 4.934050 8 C s + 89 -4.296516 6 C s 13 3.672950 1 Fe py + 109 2.004329 7 C py 21 1.990526 1 Fe dxx + 24 -1.990526 1 Fe dyy 94 1.644078 6 C py + 124 1.427429 8 C py 169 -0.770918 11 O py - Vector 81 Occ=0.000000D+00 E= 4.653029D-01 Symmetry=e' - MO Center= 1.7D-01, -4.3D-02, 1.3D-15, r^2= 7.3D+00 + Vector 81 Occ=0.000000D+00 E= 4.653795D-01 Symmetry=e' + MO Center= -1.6D-01, 8.6D-02, -5.1D-17, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 5.777873 1 Fe dxy 89 -4.669528 6 C s - 119 4.625704 8 C s 13 3.577477 1 Fe py - 109 1.971895 7 C py 21 1.636621 1 Fe dxx - 24 -1.636621 1 Fe dyy 94 1.558359 6 C py - 124 1.412796 8 C py 12 0.989962 1 Fe px + 104 5.329269 7 C s 22 3.981052 1 Fe dxy + 12 3.672950 1 Fe px 89 -3.216755 6 C s + 21 -2.658681 1 Fe dxx 24 2.658681 1 Fe dyy + 119 -2.112514 8 C s 123 1.956462 8 C px + 93 1.739813 6 C px 108 1.379561 7 C px - Vector 82 Occ=0.000000D+00 E= 4.660710D-01 Symmetry=a2" - MO Center= -1.1D-16, -4.6D-16, 6.4D-14, r^2= 5.7D+00 + Vector 82 Occ=0.000000D+00 E= 4.660821D-01 Symmetry=a2" + MO Center= 2.1D-17, -6.4D-17, -5.7D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.705642 1 Fe pz 29 -3.549289 2 C s - 44 3.549289 3 C s 35 1.821981 2 C pz - 50 1.821981 3 C pz 65 -0.602335 4 O pz - 80 -0.602335 5 O pz 62 -0.321101 4 O pz - 77 -0.321101 5 O pz 11 0.319126 1 Fe pz + 14 4.705465 1 Fe pz 29 -3.549224 2 C s + 44 3.549224 3 C s 35 1.822434 2 C pz + 50 1.822434 3 C pz 65 -0.602277 4 O pz + 80 -0.602277 5 O pz 62 -0.321206 4 O pz + 77 -0.321206 5 O pz 11 0.319058 1 Fe pz - Vector 83 Occ=0.000000D+00 E= 4.708456D-01 Symmetry=e" - MO Center= 3.1D-01, 1.6D-01, 3.4D-14, r^2= 9.0D+00 + Vector 83 Occ=0.000000D+00 E= 4.706381D-01 Symmetry=e" + MO Center= 2.2D-01, 2.7D-01, -2.1D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.819687 1 Fe dyz 23 2.063756 1 Fe dxz - 34 -1.535675 2 C py 49 1.535675 3 C py - 33 -1.123975 2 C px 48 1.123975 3 C px - 95 0.518170 6 C pz 92 -0.453149 6 C pz - 125 -0.328549 8 C pz 122 0.287322 8 C pz + 23 2.595098 1 Fe dxz 25 2.348770 1 Fe dyz + 33 -1.412128 2 C px 48 1.412128 3 C px + 34 -1.278088 2 C py 49 1.278088 3 C py + 95 0.520830 6 C pz 92 -0.457575 6 C pz + 110 -0.282889 7 C pz 107 0.248532 7 C pz - Vector 84 Occ=0.000000D+00 E= 4.708456D-01 Symmetry=e" - MO Center= -3.1D-01, -1.6D-01, 1.2D-12, r^2= 9.0D+00 + Vector 84 Occ=0.000000D+00 E= 4.706381D-01 Symmetry=e" + MO Center= -2.2D-01, -2.7D-01, -2.9D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 2.819687 1 Fe dxz 25 -2.063756 1 Fe dyz - 33 -1.535675 2 C px 48 1.535675 3 C px - 34 1.123975 2 C py 49 -1.123975 3 C py - 110 -0.488854 7 C pz 107 0.427511 7 C pz - 125 0.408644 8 C pz 122 -0.357366 8 C pz + 25 2.595098 1 Fe dyz 23 -2.348770 1 Fe dxz + 34 -1.412128 2 C py 49 1.412128 3 C py + 33 1.278088 2 C px 48 -1.278088 3 C px + 125 -0.464028 8 C pz 110 0.438077 7 C pz + 122 0.407671 8 C pz 107 -0.384873 7 C pz - Vector 85 Occ=0.000000D+00 E= 5.081535D-01 Symmetry=a1' - MO Center= -5.6D-14, 2.3D-14, 9.8D-16, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 5.084655D-01 Symmetry=a1' + MO Center= 9.9D-15, 1.8D-15, -1.5D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.377988 1 Fe s 4 -2.131415 1 Fe s - 26 -1.516135 1 Fe dzz 89 -1.168715 6 C s - 104 -1.168715 7 C s 119 -1.168715 8 C s - 153 0.821574 10 O px 169 0.821574 11 O py - 21 -0.627392 1 Fe dxx 24 -0.627392 1 Fe dyy + 5 3.382831 1 Fe s 4 -2.133954 1 Fe s + 26 -1.515909 1 Fe dzz 89 -1.169007 6 C s + 104 -1.169007 7 C s 119 -1.169007 8 C s + 153 0.821136 10 O px 169 0.821136 11 O py + 21 -0.628788 1 Fe dxx 24 -0.628788 1 Fe dyy - Vector 86 Occ=0.000000D+00 E= 5.369745D-01 Symmetry=e' - MO Center= 7.2D-01, 1.0D+00, -8.5D-17, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 5.372566D-01 Symmetry=e' + MO Center= -9.2D-01, 8.3D-01, 2.5D-17, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.055995 1 Fe dxy 138 0.740621 9 O px - 139 0.728646 9 O py 88 0.661991 6 C s - 89 -0.655757 6 C s 153 0.595891 10 O px - 169 0.453168 11 O py 103 -0.378793 7 C s - 104 0.375226 7 C s 123 0.299471 8 C px + 153 0.984415 10 O px 22 0.734401 1 Fe dxy + 103 -0.646288 7 C s 104 0.645517 7 C s + 138 0.559575 9 O px 88 0.457949 6 C s + 89 -0.457403 6 C s 139 0.455300 9 O py + 21 -0.386383 1 Fe dxx 24 0.386383 1 Fe dyy - Vector 87 Occ=0.000000D+00 E= 5.369745D-01 Symmetry=e' - MO Center= -7.2D-01, -1.0D+00, -2.4D-14, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 5.372566D-01 Symmetry=e' + MO Center= 9.2D-01, -8.3D-01, -3.4D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 0.899668 11 O py 153 -0.812206 10 O px - 118 -0.600897 8 C s 119 0.595238 8 C s - 103 0.545705 7 C s 104 -0.540566 7 C s - 21 0.527997 1 Fe dxx 24 -0.527997 1 Fe dyy - 166 -0.292467 11 O py 168 -0.286048 11 O px + 169 0.972456 11 O py 22 0.772766 1 Fe dxy + 118 -0.637531 8 C s 119 0.636771 8 C s + 139 0.583495 9 O py 138 0.484396 9 O px + 88 0.481872 6 C s 89 -0.481297 6 C s + 21 0.367201 1 Fe dxx 24 -0.367201 1 Fe dyy - Vector 88 Occ=0.000000D+00 E= 5.425065D-01 Symmetry=a2" - MO Center= 5.0D-14, 7.3D-14, -1.2D-14, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 5.423413D-01 Symmetry=a2" + MO Center= 2.7D-16, 9.0D-17, -3.8D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.252289 1 Fe pz 65 -1.150659 4 O pz - 80 -1.150659 5 O pz 29 -0.971399 2 C s - 44 0.971399 3 C s 35 0.777350 2 C pz - 50 0.777350 3 C pz 28 -0.445488 2 C s - 43 0.445488 3 C s 59 0.319118 4 O s + 14 1.249721 1 Fe pz 65 -1.149384 4 O pz + 80 -1.149384 5 O pz 29 -0.968872 2 C s + 44 0.968872 3 C s 35 0.773997 2 C pz + 50 0.773997 3 C pz 28 -0.446207 2 C s + 43 0.446207 3 C s 59 0.319649 4 O s - Vector 89 Occ=0.000000D+00 E= 5.834835D-01 Symmetry=a1' - MO Center= 6.9D-15, -3.6D-15, -4.5D-14, r^2= 9.9D+00 + Vector 89 Occ=0.000000D+00 E= 5.835108D-01 Symmetry=a1' + MO Center= 5.6D-15, 1.9D-14, -4.0D-15, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.226592 1 Fe s 4 -1.884025 1 Fe s - 26 -1.762773 1 Fe dzz 65 -0.805254 4 O pz - 80 0.805254 5 O pz 108 0.687537 7 C px - 124 0.687537 8 C py 93 -0.503312 6 C px - 94 -0.503312 6 C py 88 0.493723 6 C s + 5 2.224978 1 Fe s 4 -1.882325 1 Fe s + 26 -1.763136 1 Fe dzz 65 -0.805282 4 O pz + 80 0.805282 5 O pz 108 0.686873 7 C px + 124 0.686873 8 C py 93 -0.502826 6 C px + 94 -0.502826 6 C py 88 0.493598 6 C s - Vector 90 Occ=0.000000D+00 E= 6.039484D-01 Symmetry=a2" - MO Center= -3.9D-15, -4.5D-15, 6.4D-14, r^2= 5.8D+00 + Vector 90 Occ=0.000000D+00 E= 6.038576D-01 Symmetry=a2" + MO Center= 1.0D-14, 3.4D-15, 1.8D-14, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.770343 2 C s 44 -0.770343 3 C s - 35 -0.745478 2 C pz 50 -0.745478 3 C pz - 32 0.591492 2 C pz 47 0.591492 3 C pz - 14 0.506368 1 Fe pz 65 0.442382 4 O pz - 80 0.442382 5 O pz 28 -0.374638 2 C s + 29 0.772057 2 C s 44 -0.772057 3 C s + 35 -0.748230 2 C pz 50 -0.748230 3 C pz + 32 0.591670 2 C pz 47 0.591670 3 C pz + 14 0.500046 1 Fe pz 65 0.445584 4 O pz + 80 0.445584 5 O pz 28 -0.372927 2 C s - Vector 91 Occ=0.000000D+00 E= 6.200786D-01 Symmetry=a1' - MO Center= 1.7D-14, 2.2D-15, -2.9D-14, r^2= 5.9D+00 + Vector 91 Occ=0.000000D+00 E= 6.201693D-01 Symmetry=a1' + MO Center= -4.0D-15, -1.6D-14, -3.7D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.036479 2 C s 44 1.036479 3 C s - 35 -0.768161 2 C pz 50 0.768161 3 C pz - 89 -0.767724 6 C s 104 -0.767724 7 C s - 119 -0.767724 8 C s 32 0.561258 2 C pz - 47 -0.561258 3 C pz 4 -0.496198 1 Fe s + 29 1.034325 2 C s 44 1.034325 3 C s + 35 -0.768615 2 C pz 50 0.768615 3 C pz + 89 -0.767457 6 C s 104 -0.767457 7 C s + 119 -0.767457 8 C s 32 0.561617 2 C pz + 47 -0.561617 3 C pz 4 -0.495378 1 Fe s - Vector 92 Occ=0.000000D+00 E= 6.454427D-01 Symmetry=e' - MO Center= 1.5D-01, -6.9D-01, -1.1D-15, r^2= 5.1D+00 + Vector 92 Occ=0.000000D+00 E= 6.455645D-01 Symmetry=e' + MO Center= 1.6D-01, -6.9D-01, 7.2D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.265430 1 Fe dxy 21 1.154605 1 Fe dxx - 24 -1.154605 1 Fe dyy 124 -1.003729 8 C py - 121 0.814901 8 C py 93 -0.767158 6 C px - 13 0.684081 1 Fe py 108 0.667396 7 C px - 169 0.534882 11 O py 105 -0.432270 7 C px + 22 1.275069 1 Fe dxy 21 1.150216 1 Fe dxx + 24 -1.150216 1 Fe dyy 124 -1.003189 8 C py + 121 0.815005 8 C py 93 -0.768746 6 C px + 13 0.683702 1 Fe py 108 0.663638 7 C px + 169 0.534867 11 O py 105 -0.428977 7 C px - Vector 93 Occ=0.000000D+00 E= 6.454427D-01 Symmetry=e' - MO Center= -1.5D-01, 6.9D-01, 7.1D-16, r^2= 5.1D+00 + Vector 93 Occ=0.000000D+00 E= 6.455645D-01 Symmetry=e' + MO Center= -1.6D-01, 6.9D-01, -3.4D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.309211 1 Fe dxy 94 -0.869642 6 C py - 108 -0.764760 7 C px 105 0.690840 7 C px - 12 0.684081 1 Fe px 123 0.652750 8 C px - 21 -0.632715 1 Fe dxx 24 0.632715 1 Fe dyy - 109 0.564911 7 C py 91 0.537266 6 C py + 22 2.300431 1 Fe dxy 94 -0.869806 6 C py + 108 -0.768242 7 C px 105 0.692982 7 C px + 12 0.683702 1 Fe px 123 0.650785 8 C px + 21 -0.637535 1 Fe dxx 24 0.637535 1 Fe dyy + 109 0.562578 7 C py 91 0.536053 6 C py - Vector 94 Occ=0.000000D+00 E= 6.871507D-01 Symmetry=a1' - MO Center= -5.4D-15, 1.1D-14, -1.7D-14, r^2= 9.3D+00 + Vector 94 Occ=0.000000D+00 E= 6.872639D-01 Symmetry=a1' + MO Center= 1.2D-14, -3.0D-14, 1.0D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 4.095497 1 Fe s 4 -3.516747 1 Fe s - 29 -2.220434 2 C s 44 -2.220434 3 C s - 26 1.652573 1 Fe dzz 21 -1.548970 1 Fe dxx - 24 -1.548970 1 Fe dyy 35 -1.340461 2 C pz - 50 1.340461 3 C pz 108 0.833478 7 C px + 5 4.096981 1 Fe s 4 -3.517946 1 Fe s + 29 -2.220257 2 C s 44 -2.220257 3 C s + 26 1.652001 1 Fe dzz 21 -1.548911 1 Fe dxx + 24 -1.548911 1 Fe dyy 35 -1.340388 2 C pz + 50 1.340388 3 C pz 108 0.833480 7 C px - Vector 95 Occ=0.000000D+00 E= 7.181224D-01 Symmetry=e' - MO Center= -6.4D-03, 6.6D-02, -6.7D-15, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 7.182523D-01 Symmetry=e' + MO Center= -2.8D-02, -5.7D-02, 8.2D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.445179 1 Fe py 64 0.944166 4 O py - 79 0.944166 5 O py 34 -0.864188 2 C py - 49 -0.864188 3 C py 93 0.585543 6 C px - 12 -0.517833 1 Fe px 138 -0.500200 9 O px - 109 -0.491110 7 C py 124 0.449879 8 C py + 12 1.246510 1 Fe px 13 0.889800 1 Fe py + 22 -0.851563 1 Fe dxy 63 0.817540 4 O px + 78 0.817540 5 O px 33 -0.748827 2 C px + 48 -0.748827 3 C px 123 -0.670121 8 C px + 109 -0.592667 7 C py 64 0.583587 4 O py - Vector 96 Occ=0.000000D+00 E= 7.181224D-01 Symmetry=e' - MO Center= 6.4D-03, -6.6D-02, -4.1D-14, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 7.182523D-01 Symmetry=e' + MO Center= 2.8D-02, 5.7D-02, 1.2D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.445179 1 Fe px 63 0.944166 4 O px - 78 0.944166 5 O px 33 -0.864188 2 C px - 48 -0.864188 3 C px 22 -0.788756 1 Fe dxy - 123 -0.685777 8 C px 168 0.591953 11 O px - 13 0.517833 1 Fe py 94 0.501017 6 C py + 13 1.246510 1 Fe py 12 -0.889800 1 Fe px + 64 0.817540 4 O py 79 0.817540 5 O py + 34 -0.748827 2 C py 49 -0.748827 3 C py + 63 -0.583587 4 O px 78 -0.583587 5 O px + 93 0.537568 6 C px 33 0.534538 2 C px - Vector 97 Occ=0.000000D+00 E= 7.242105D-01 Symmetry=e" - MO Center= -4.4D-01, -1.2D+00, 6.0D-15, r^2= 9.0D+00 + Vector 97 Occ=0.000000D+00 E= 7.237133D-01 Symmetry=e" + MO Center= -1.0D+00, -7.7D-01, -1.9D-13, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 170 -1.289580 11 O pz 125 1.282427 8 C pz - 155 0.999314 10 O pz 110 -0.993771 7 C pz - 167 0.582114 11 O pz 152 -0.451088 10 O pz - 140 0.290266 9 O pz 95 -0.288656 6 C pz - 25 0.269641 1 Fe dyz 122 -0.203270 8 C pz + 110 1.207972 7 C pz 155 -1.213235 10 O pz + 125 -1.121618 8 C pz 170 1.126505 11 O pz + 152 0.547192 10 O pz 167 -0.508075 11 O pz + 23 0.235124 1 Fe dxz 25 -0.206753 1 Fe dyz + 107 -0.191981 7 C pz 122 0.178257 8 C pz - Vector 98 Occ=0.000000D+00 E= 7.242105D-01 Symmetry=e" - MO Center= 4.4D-01, 1.2D+00, -1.4D-14, r^2= 9.0D+00 + Vector 98 Occ=0.000000D+00 E= 7.237133D-01 Symmetry=e" + MO Center= 1.0D+00, 7.7D-01, 2.4D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 -1.321493 9 O pz 95 1.314164 6 C pz - 155 0.912124 10 O pz 110 -0.907065 7 C pz - 137 0.596519 9 O pz 152 -0.411731 10 O pz - 170 0.409369 11 O pz 125 -0.407099 8 C pz - 23 -0.269641 1 Fe dxz 92 -0.208301 6 C pz + 95 1.344989 6 C pz 140 -1.350850 9 O pz + 125 -0.747280 8 C pz 170 0.750536 11 O pz + 137 0.609259 9 O pz 110 -0.597709 7 C pz + 155 0.600314 10 O pz 167 -0.338506 11 O pz + 152 -0.270753 10 O pz 25 -0.235124 1 Fe dyz - Vector 99 Occ=0.000000D+00 E= 7.623292D-01 Symmetry=a2' - MO Center= 6.5D-15, -1.4D-14, 2.6D-29, r^2= 1.1D+01 + Vector 99 Occ=0.000000D+00 E= 7.626701D-01 Symmetry=a2' + MO Center= -6.4D-14, 5.6D-14, -9.4D-29, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 1.015403 7 C py 123 -1.015403 8 C px - 154 -1.000748 10 O py 168 1.000748 11 O px - 93 0.743327 6 C px 94 -0.743327 6 C py - 138 -0.732598 9 O px 139 0.732598 9 O py - 151 0.418697 10 O py 165 -0.418697 11 O px + 109 1.014780 7 C py 123 -1.014780 8 C px + 154 -1.000712 10 O py 168 1.000712 11 O px + 93 0.742871 6 C px 94 -0.742871 6 C py + 138 -0.732572 9 O px 139 0.732572 9 O py + 151 0.418811 10 O py 165 -0.418811 11 O px - Vector 100 Occ=0.000000D+00 E= 7.762778D-01 Symmetry=a2" - MO Center= 1.8D-14, 1.3D-14, -9.7D-15, r^2= 9.7D+00 + Vector 100 Occ=0.000000D+00 E= 7.759278D-01 Symmetry=a2" + MO Center= 5.6D-16, -3.5D-16, 6.9D-16, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.767636 1 Fe pz 95 -1.106085 6 C pz - 110 -1.106085 7 C pz 125 -1.106085 8 C pz - 140 0.943005 9 O pz 155 0.943005 10 O pz - 170 0.943005 11 O pz 35 0.632706 2 C pz - 50 0.632706 3 C pz 29 -0.560801 2 C s + 14 2.769507 1 Fe pz 95 -1.106760 6 C pz + 110 -1.106760 7 C pz 125 -1.106760 8 C pz + 140 0.942509 9 O pz 155 0.942509 10 O pz + 170 0.942509 11 O pz 35 0.632382 2 C pz + 50 0.632382 3 C pz 29 -0.559862 2 C s - Vector 101 Occ=0.000000D+00 E= 7.795048D-01 Symmetry=e' - MO Center= -7.5D-01, 6.4D-01, -7.2D-14, r^2= 9.6D+00 + Vector 101 Occ=0.000000D+00 E= 7.796280D-01 Symmetry=e' + MO Center= -7.9D-01, 5.9D-01, 2.2D-16, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.070999 1 Fe dxy 109 2.431305 7 C py - 93 -1.575062 6 C px 21 1.420297 1 Fe dxx - 24 -1.420297 1 Fe dyy 154 -1.403731 10 O py - 94 0.939076 6 C py 123 0.900591 8 C px - 34 -0.877615 2 C py 49 -0.877615 3 C py + 22 3.162853 1 Fe dxy 109 2.452619 7 C py + 93 -1.537246 6 C px 154 -1.416521 10 O py + 21 1.363817 1 Fe dxx 24 -1.363817 1 Fe dyy + 123 0.982304 8 C px 94 0.878928 6 C py + 34 -0.873090 2 C py 49 -0.873090 3 C py - Vector 102 Occ=0.000000D+00 E= 7.795048D-01 Symmetry=e' - MO Center= 7.5D-01, -6.4D-01, 3.8D-19, r^2= 9.6D+00 + Vector 102 Occ=0.000000D+00 E= 7.796280D-01 Symmetry=e' + MO Center= 7.9D-01, -5.9D-01, -2.4D-14, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.840595 1 Fe dxy 123 2.368395 8 C px - 94 -1.653166 6 C py 21 -1.535499 1 Fe dxx - 24 1.535499 1 Fe dyy 168 -1.370004 11 O px - 93 1.064896 6 C px 139 0.890187 9 O py - 33 -0.877615 2 C px 48 -0.877615 3 C px + 22 2.727634 1 Fe dxy 123 2.333591 8 C px + 94 -1.684714 6 C py 21 -1.581426 1 Fe dxx + 24 1.581426 1 Fe dyy 168 -1.352628 11 O px + 93 1.116983 6 C px 139 0.911733 9 O py + 33 -0.873090 2 C px 48 -0.873090 3 C px - Vector 103 Occ=0.000000D+00 E= 8.288004D-01 Symmetry=e" - MO Center= -1.8D-02, 2.5D-02, 7.4D-14, r^2= 1.1D+01 + Vector 103 Occ=0.000000D+00 E= 8.287115D-01 Symmetry=e" + MO Center= 2.8D-02, -1.2D-02, 4.6D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.584648 1 Fe dyz 34 -3.122853 2 C py - 49 3.122853 3 C py 64 1.630630 4 O py - 79 -1.630630 5 O py 125 -0.562550 8 C pz - 61 -0.445031 4 O py 76 0.445031 5 O py - 170 0.404066 11 O pz 95 0.371247 6 C pz + 23 4.521911 1 Fe dxz 33 -3.079323 2 C px + 48 3.079323 3 C px 63 1.608406 4 O px + 78 -1.608406 5 O px 25 -0.840370 1 Fe dyz + 34 0.572274 2 C py 49 -0.572274 3 C py + 110 -0.568385 7 C pz 60 -0.439170 4 O px - Vector 104 Occ=0.000000D+00 E= 8.288004D-01 Symmetry=e" - MO Center= 1.8D-02, -2.5D-02, 6.7D-14, r^2= 1.1D+01 + Vector 104 Occ=0.000000D+00 E= 8.287115D-01 Symmetry=e" + MO Center= -2.8D-02, 1.2D-02, 3.4D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 4.584648 1 Fe dxz 33 -3.122853 2 C px - 48 3.122853 3 C px 63 1.630630 4 O px - 78 -1.630630 5 O px 110 -0.539128 7 C pz - 60 -0.445031 4 O px 75 0.445031 5 O px - 95 0.435238 6 C pz 155 0.387242 10 O pz + 25 4.521911 1 Fe dyz 34 -3.079323 2 C py + 49 3.079323 3 C py 64 1.608406 4 O py + 79 -1.608406 5 O py 23 0.840370 1 Fe dxz + 33 -0.572274 2 C px 48 0.572274 3 C px + 125 -0.514463 8 C pz 95 0.470009 6 C pz - Vector 105 Occ=0.000000D+00 E= 8.676364D-01 Symmetry=a1' - MO Center= 1.9D-15, 1.0D-17, -8.4D-16, r^2= 5.9D+00 + Vector 105 Occ=0.000000D+00 E= 8.676304D-01 Symmetry=a1' + MO Center= -2.3D-13, -1.3D-13, -1.1D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.391810 1 Fe s 4 1.602020 1 Fe s - 26 -1.569677 1 Fe dzz 21 -1.388906 1 Fe dxx - 24 -1.388906 1 Fe dyy 35 0.561711 2 C pz - 50 -0.561711 3 C pz 65 -0.461727 4 O pz - 80 0.461727 5 O pz 89 0.441568 6 C s + 5 2.395462 1 Fe s 4 1.598054 1 Fe s + 26 -1.568641 1 Fe dzz 21 -1.390453 1 Fe dxx + 24 -1.390453 1 Fe dyy 35 0.561624 2 C pz + 50 -0.561624 3 C pz 65 -0.461845 4 O pz + 80 0.461845 5 O pz 89 0.442996 6 C s - Vector 106 Occ=0.000000D+00 E= 9.089769D-01 Symmetry=e' - MO Center= 4.5D-01, -4.3D-01, 1.8D-15, r^2= 6.7D+00 + Vector 106 Occ=0.000000D+00 E= 9.090840D-01 Symmetry=e' + MO Center= 5.6D-01, 2.6D-01, 2.6D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 6.607395 8 C s 89 -4.889770 6 C s - 22 4.073936 1 Fe dxy 13 3.717163 1 Fe py - 94 2.070102 6 C py 109 2.071874 7 C py - 124 2.068382 8 C py 21 2.002260 1 Fe dxx - 24 -2.002260 1 Fe dyy 104 -1.717625 7 C s + 89 6.747382 6 C s 22 -5.623154 1 Fe dxy + 119 -4.420913 8 C s 13 -3.049434 1 Fe py + 104 -2.326469 7 C s 12 -2.122542 1 Fe px + 94 -1.697199 6 C py 109 -1.702062 7 C py + 124 -1.697652 8 C py 88 -1.236011 6 C s - Vector 107 Occ=0.000000D+00 E= 9.089769D-01 Symmetry=e' - MO Center= -4.5D-01, 4.3D-01, 1.6D-15, r^2= 6.7D+00 + Vector 107 Occ=0.000000D+00 E= 9.090840D-01 Symmetry=e' + MO Center= -5.6D-01, -2.6D-01, -6.2D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 6.637891 7 C s 89 -4.806452 6 C s - 22 4.004520 1 Fe dxy 12 3.717163 1 Fe px - 93 2.070136 6 C px 108 2.068365 7 C px - 123 2.071856 8 C px 21 -2.036968 1 Fe dxx - 24 2.036968 1 Fe dyy 119 -1.831439 8 C s + 104 6.448018 7 C s 119 -5.238790 8 C s + 12 3.049434 1 Fe px 21 -2.811577 1 Fe dxx + 24 2.811577 1 Fe dyy 13 -2.122542 1 Fe py + 93 1.700743 6 C px 108 1.695880 7 C px + 123 1.700290 8 C px 89 -1.209227 6 C s - Vector 108 Occ=0.000000D+00 E= 1.034686D+00 Symmetry=a2" - MO Center= -3.7D-15, 2.7D-15, 6.1D-13, r^2= 8.7D+00 + Vector 108 Occ=0.000000D+00 E= 1.034735D+00 Symmetry=a2" + MO Center= -8.5D-16, -8.3D-16, 3.5D-14, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.272594 1 Fe pz 29 -6.889017 2 C s - 44 6.889017 3 C s 35 3.290311 2 C pz - 50 3.290311 3 C pz 28 1.268296 2 C s - 43 -1.268296 3 C s 65 -1.126461 4 O pz - 80 -1.126461 5 O pz 62 0.416306 4 O pz + 14 7.272897 1 Fe pz 29 -6.889322 2 C s + 44 6.889322 3 C s 35 3.290445 2 C pz + 50 3.290445 3 C pz 28 1.268397 2 C s + 43 -1.268397 3 C s 65 -1.126491 4 O pz + 80 -1.126491 5 O pz 62 0.416303 4 O pz - Vector 109 Occ=0.000000D+00 E= 1.131804D+00 Symmetry=a1' - MO Center= -2.2D-14, -2.0D-14, -5.8D-13, r^2= 7.9D+00 + Vector 109 Occ=0.000000D+00 E= 1.131844D+00 Symmetry=a1' + MO Center= -1.2D-13, 4.1D-14, -1.0D-13, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 6.497276 2 C s 44 6.497276 3 C s - 26 -5.051915 1 Fe dzz 89 -1.987298 6 C s - 104 -1.987298 7 C s 119 -1.987298 8 C s - 4 -1.873881 1 Fe s 35 -1.584807 2 C pz - 50 1.584807 3 C pz 5 1.428252 1 Fe s + 29 6.496447 2 C s 44 6.496447 3 C s + 26 -5.052049 1 Fe dzz 89 -1.986973 6 C s + 104 -1.986973 7 C s 119 -1.986973 8 C s + 4 -1.872843 1 Fe s 35 -1.584361 2 C pz + 50 1.584361 3 C pz 5 1.428716 1 Fe s - Vector 110 Occ=0.000000D+00 E= 1.139870D+00 Symmetry=a1" - MO Center= -3.3D-16, -1.5D-16, 6.2D-18, r^2= 4.8D+00 + Vector 110 Occ=0.000000D+00 E= 1.139935D+00 Symmetry=a1" + MO Center= 1.1D-13, -8.9D-14, -1.9D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 0.885998 7 C dyz 128 -0.885998 8 C dxz - 98 0.648595 6 C dxz 100 -0.648595 6 C dyz - 160 0.251873 10 O dyz 173 -0.251873 11 O dxz - 113 0.237402 7 C dxz 130 -0.237402 8 C dyz - 143 0.184384 9 O dxz 145 -0.184384 9 O dyz + 115 0.886038 7 C dyz 128 -0.886038 8 C dxz + 98 0.648625 6 C dxz 100 -0.648625 6 C dyz + 160 0.251783 10 O dyz 173 -0.251783 11 O dxz + 113 0.237413 7 C dxz 130 -0.237413 8 C dyz + 143 0.184318 9 O dxz 145 -0.184318 9 O dyz - Vector 111 Occ=0.000000D+00 E= 1.173394D+00 Symmetry=e" - MO Center= -5.1D-01, 4.3D-02, -1.1D-16, r^2= 5.3D+00 + Vector 111 Occ=0.000000D+00 E= 1.173363D+00 Symmetry=e" + MO Center= -2.2D-01, -4.6D-01, 4.2D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 0.808059 7 C pz 113 -0.811594 7 C dxz - 33 0.544130 2 C px 48 -0.544130 3 C px - 155 -0.493141 10 O pz 125 -0.466214 8 C pz - 130 0.457594 8 C dyz 36 -0.380845 2 C dxx - 39 0.380845 2 C dyy 51 0.380845 3 C dxx + 125 0.759728 8 C pz 130 -0.759349 8 C dyz + 110 -0.625930 7 C pz 113 0.620817 7 C dxz + 34 0.471747 2 C py 49 -0.471747 3 C py + 170 -0.463568 11 O pz 36 0.414324 2 C dxx + 39 -0.414324 2 C dyy 51 -0.414324 3 C dxx - Vector 112 Occ=0.000000D+00 E= 1.173394D+00 Symmetry=e" - MO Center= 5.1D-01, -4.3D-02, -3.8D-17, r^2= 5.3D+00 + Vector 112 Occ=0.000000D+00 E= 1.173363D+00 Symmetry=e" + MO Center= 2.2D-01, 4.6D-01, 1.3D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.761689 2 C dxy 52 -0.761689 3 C dxy - 95 -0.735702 6 C pz 130 -0.675795 8 C dyz - 125 0.663898 8 C pz 100 -0.557739 6 C dyz - 34 0.544130 2 C py 49 -0.544130 3 C py - 98 -0.525754 6 C dxz 140 0.448983 9 O pz + 37 0.828647 2 C dxy 52 -0.828647 3 C dxy + 95 -0.800010 6 C pz 98 -0.595315 6 C dxz + 100 -0.582860 6 C dyz 113 -0.529571 7 C dxz + 110 0.515878 7 C pz 140 0.488147 9 O pz + 33 0.471747 2 C px 48 -0.471747 3 C px - Vector 113 Occ=0.000000D+00 E= 1.191213D+00 Symmetry=e" - MO Center= 2.3D-01, -4.6D-01, 1.6D-13, r^2= 4.7D+00 + Vector 113 Occ=0.000000D+00 E= 1.191232D+00 Symmetry=e" + MO Center= 4.3D-01, 2.8D-01, -1.6D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.992488 8 C dxz 98 0.645384 6 C dxz - 23 -0.616026 1 Fe dxz 113 0.448483 7 C dxz - 38 0.411135 2 C dxz 53 0.411135 3 C dxz - 37 0.344745 2 C dxy 52 -0.344745 3 C dxy - 115 0.311262 7 C dyz 173 0.307144 11 O dxz + 98 0.746222 6 C dxz 100 -0.692020 6 C dyz + 128 0.657192 8 C dxz 115 -0.497610 7 C dyz + 23 -0.481401 1 Fe dxz 25 0.394175 1 Fe dyz + 38 0.322509 2 C dxz 53 0.322509 3 C dxz + 40 -0.264073 2 C dyz 55 -0.264073 3 C dyz - Vector 114 Occ=0.000000D+00 E= 1.191213D+00 Symmetry=e" - MO Center= -2.3D-01, 4.6D-01, 1.1D-16, r^2= 4.7D+00 + Vector 114 Occ=0.000000D+00 E= 1.191232D+00 Symmetry=e" + MO Center= -4.3D-01, -2.8D-01, -1.5D-13, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 0.942420 7 C dyz 100 0.745519 6 C dyz - 25 -0.616026 1 Fe dyz 98 -0.424943 6 C dxz - 40 0.411135 2 C dyz 55 0.411135 3 C dyz - 130 0.398416 8 C dyz 160 0.274772 10 O dyz - 37 0.249946 2 C dxy 52 -0.249946 3 C dxy + 115 0.858464 7 C dyz 128 0.743421 8 C dxz + 25 -0.481401 1 Fe dyz 130 0.432708 8 C dyz + 37 0.423600 2 C dxy 52 -0.423600 3 C dxy + 23 -0.394175 1 Fe dxz 113 0.394808 7 C dxz + 100 0.343678 6 C dyz 40 0.322509 2 C dyz - Vector 115 Occ=0.000000D+00 E= 1.192585D+00 Symmetry=e' - MO Center= -1.5D-01, -4.9D-01, -4.4D-14, r^2= 5.5D+00 + Vector 115 Occ=0.000000D+00 E= 1.192667D+00 Symmetry=e' + MO Center= -5.1D-01, -4.1D-02, -1.4D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.399486 8 C s 104 -1.042929 7 C s - 13 0.949460 1 Fe py 164 0.863992 11 O s - 124 0.776102 8 C py 149 -0.643866 10 O s - 21 0.599946 1 Fe dxx 24 -0.599946 1 Fe dyy - 12 -0.566215 1 Fe px 108 -0.541949 7 C px + 104 1.430059 7 C s 12 1.001620 1 Fe px + 119 -0.929356 8 C s 149 0.882568 10 O s + 108 0.801403 7 C px 21 -0.577925 1 Fe dxx + 24 0.577925 1 Fe dyy 164 -0.573557 11 O s + 89 -0.500703 6 C s 38 0.486560 2 C dxz - Vector 116 Occ=0.000000D+00 E= 1.192585D+00 Symmetry=e' - MO Center= 1.5D-01, 4.9D-01, -1.1D-13, r^2= 5.5D+00 + Vector 116 Occ=0.000000D+00 E= 1.192667D+00 Symmetry=e' + MO Center= 5.1D-01, 4.1D-02, 1.5D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 1.410129 6 C s 22 -1.199891 1 Fe dxy - 104 -1.013852 7 C s 12 -0.949460 1 Fe px - 134 0.870562 9 O s 93 -0.636657 6 C px - 108 -0.629657 7 C px 149 -0.625915 10 O s - 13 -0.566215 1 Fe py 94 -0.537907 6 C py + 89 1.362209 6 C s 22 -1.155851 1 Fe dxy + 119 -1.114726 8 C s 13 -1.001620 1 Fe py + 134 0.840694 9 O s 164 -0.687959 11 O s + 124 -0.681286 8 C py 94 -0.636520 6 C py + 37 -0.496364 2 C dxy 52 -0.496364 3 C dxy - Vector 117 Occ=0.000000D+00 E= 1.248799D+00 Symmetry=a2' - MO Center= 1.5D-15, 5.2D-16, 1.4D-30, r^2= 5.1D+00 + Vector 117 Occ=0.000000D+00 E= 1.248398D+00 Symmetry=a2' + MO Center= -1.2D-13, -5.0D-14, -9.1D-19, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.795148 7 C dxy 127 -0.795148 8 C dxy - 96 -0.459079 6 C dxx 99 0.459079 6 C dyy - 111 0.229539 7 C dxx 114 -0.229539 7 C dyy - 126 0.229539 8 C dxx 129 -0.229539 8 C dyy - 157 -0.207524 10 O dxy 172 0.207524 11 O dxy + 112 0.795002 7 C dxy 127 -0.795002 8 C dxy + 96 -0.458995 6 C dxx 99 0.458995 6 C dyy + 111 0.229497 7 C dxx 114 -0.229497 7 C dyy + 126 0.229497 8 C dxx 129 -0.229497 8 C dyy + 157 -0.207657 10 O dxy 172 0.207657 11 O dxy - Vector 118 Occ=0.000000D+00 E= 1.257448D+00 Symmetry=e' - MO Center= -1.4D-01, -1.2D-01, 7.8D-16, r^2= 5.9D+00 + Vector 118 Occ=0.000000D+00 E= 1.257418D+00 Symmetry=e' + MO Center= 1.0D-01, -1.5D-01, -1.3D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.729943 1 Fe dxx 24 -1.729943 1 Fe dyy - 104 -1.596386 7 C s 119 1.534501 8 C s - 93 -0.876708 6 C px 94 0.845371 6 C py - 149 -0.835868 10 O s 164 0.803464 11 O s - 123 -0.765177 8 C px 12 -0.730980 1 Fe px + 22 2.191304 1 Fe dxy 119 1.790939 8 C s + 21 1.341689 1 Fe dxx 24 -1.341689 1 Fe dyy + 109 1.160135 7 C py 89 -1.147671 6 C s + 13 0.999992 1 Fe py 94 0.958252 6 C py + 164 0.936591 11 O s 124 0.670817 8 C py - Vector 119 Occ=0.000000D+00 E= 1.257448D+00 Symmetry=e' - MO Center= 1.4D-01, 1.2D-01, 4.2D-15, r^2= 5.9D+00 + Vector 119 Occ=0.000000D+00 E= 1.257418D+00 Symmetry=e' + MO Center= -1.0D-01, 1.5D-01, -9.3D-16, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.459887 1 Fe dxy 89 -1.807618 6 C s - 109 0.959965 7 C py 119 0.957404 8 C s - 134 -0.946469 9 O s 123 0.909764 8 C px - 104 0.850215 7 C s 13 0.730980 1 Fe py - 12 0.682585 1 Fe px 37 -0.624677 2 C dxy + 22 2.683378 1 Fe dxy 104 1.696608 7 C s + 89 -1.405390 6 C s 123 1.188652 8 C px + 21 -1.095652 1 Fe dxx 24 1.095652 1 Fe dyy + 12 0.999992 1 Fe px 93 0.901217 6 C px + 149 0.887259 10 O s 134 -0.734964 9 O s - Vector 120 Occ=0.000000D+00 E= 1.348952D+00 Symmetry=e" - MO Center= -2.0D-01, 5.1D-02, -2.2D-15, r^2= 5.5D+00 + Vector 120 Occ=0.000000D+00 E= 1.348958D+00 Symmetry=e" + MO Center= 2.0D-01, -2.8D-02, -8.0D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.326593 1 Fe dyz 34 -0.971308 2 C py - 49 0.971308 3 C py 23 0.914031 1 Fe dxz - 115 -0.784051 7 C dyz 95 -0.649493 6 C pz - 98 0.644693 6 C dxz 125 0.644749 8 C pz - 40 0.543816 2 C dyz 55 0.543816 3 C dyz + 23 3.270131 1 Fe dxz 25 -1.103767 1 Fe dyz + 33 -0.955307 2 C px 48 0.955307 3 C px + 110 0.745406 7 C pz 100 0.698355 6 C dyz + 113 0.579526 7 C dxz 128 -0.568046 8 C dxz + 38 0.534739 2 C dxz 53 0.534739 3 C dxz - Vector 121 Occ=0.000000D+00 E= 1.348952D+00 Symmetry=e" - MO Center= 2.0D-01, -5.1D-02, -6.9D-15, r^2= 5.5D+00 + Vector 121 Occ=0.000000D+00 E= 1.348958D+00 Symmetry=e" + MO Center= -2.0D-01, 2.8D-02, -1.2D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.326593 1 Fe dxz 33 -0.971308 2 C px - 48 0.971308 3 C px 25 -0.914031 1 Fe dyz - 110 0.747231 7 C pz 100 0.703777 6 C dyz - 128 -0.598795 8 C dxz 113 0.569014 7 C dxz - 38 0.543816 2 C dxz 53 0.543816 3 C dxz + 25 3.270131 1 Fe dyz 23 1.103767 1 Fe dxz + 34 -0.955307 2 C py 49 0.955307 3 C py + 115 -0.791677 7 C dyz 95 -0.669322 6 C pz + 98 0.626748 6 C dxz 125 0.621758 8 C pz + 128 -0.560749 8 C dxz 40 0.534739 2 C dyz - Vector 122 Occ=0.000000D+00 E= 1.351154D+00 Symmetry=a1' - MO Center= 1.7D-14, 1.7D-14, -1.3D-14, r^2= 5.7D+00 + Vector 122 Occ=0.000000D+00 E= 1.351306D+00 Symmetry=a1' + MO Center= 7.3D-15, -1.0D-14, 4.6D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.165713 1 Fe dzz 35 -0.773335 2 C pz - 50 0.773335 3 C pz 89 -0.662987 6 C s - 104 -0.662987 7 C s 119 -0.662987 8 C s - 29 0.566428 2 C s 44 0.566428 3 C s - 108 -0.528459 7 C px 124 -0.528459 8 C py + 26 1.165345 1 Fe dzz 35 -0.774228 2 C pz + 50 0.774228 3 C pz 89 -0.667985 6 C s + 104 -0.667985 7 C s 119 -0.667985 8 C s + 29 0.567749 2 C s 44 0.567749 3 C s + 108 -0.528380 7 C px 124 -0.528380 8 C py - Vector 123 Occ=0.000000D+00 E= 1.397768D+00 Symmetry=e' - MO Center= -1.1D-01, -1.0D-01, -1.4D-13, r^2= 5.6D+00 + Vector 123 Occ=0.000000D+00 E= 1.397640D+00 Symmetry=e' + MO Center= -1.3D-01, -7.8D-02, 2.4D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.147475 1 Fe dxx 24 -1.147475 1 Fe dyy - 149 -0.819768 10 O s 164 0.812971 11 O s - 93 -0.625359 6 C px 94 0.627349 6 C py - 38 -0.587271 2 C dxz 53 0.587271 3 C dxz - 40 0.578863 2 C dyz 55 -0.578863 3 C dyz + 21 1.135595 1 Fe dxx 24 -1.135595 1 Fe dyy + 149 -0.872931 10 O s 164 0.757767 11 O s + 38 -0.649150 2 C dxz 53 0.649150 3 C dxz + 94 0.636705 6 C py 93 -0.603520 6 C px + 40 0.507649 2 C dyz 55 -0.507649 3 C dyz - Vector 124 Occ=0.000000D+00 E= 1.397768D+00 Symmetry=e' - MO Center= 1.1D-01, 1.0D-01, 3.4D-13, r^2= 5.6D+00 + Vector 124 Occ=0.000000D+00 E= 1.397640D+00 Symmetry=e' + MO Center= 1.3D-01, 7.8D-02, 1.0D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.294951 1 Fe dxy 134 -0.942662 9 O s - 109 0.769007 7 C py 123 0.763468 8 C px - 40 0.587271 2 C dyz 55 -0.587271 3 C dyz - 38 0.578863 2 C dxz 53 -0.578863 3 C dxz - 37 -0.566477 2 C dxy 52 -0.566477 3 C dxy + 22 2.271190 1 Fe dxy 134 -0.941484 9 O s + 109 0.804975 7 C py 123 0.711877 8 C px + 40 0.649150 2 C dyz 55 -0.649150 3 C dyz + 164 0.570477 11 O s 37 -0.562037 2 C dxy + 52 -0.562037 3 C dxy 38 0.507649 2 C dxz - Vector 125 Occ=0.000000D+00 E= 1.401113D+00 Symmetry=e" - MO Center= 2.3D-01, 2.4D-01, -3.4D-13, r^2= 5.2D+00 + Vector 125 Occ=0.000000D+00 E= 1.401025D+00 Symmetry=e" + MO Center= -6.7D-02, 3.3D-01, -1.1D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.036756 1 Fe dxz 25 1.013718 1 Fe dyz - 33 -0.707989 2 C px 48 0.707989 3 C px - 34 -0.692256 2 C py 49 0.692256 3 C py - 38 0.600569 2 C dxz 53 0.600569 3 C dxz - 40 0.587224 2 C dyz 55 0.587224 3 C dyz + 23 1.386629 1 Fe dxz 33 -0.947441 2 C px + 48 0.947441 3 C px 38 0.803942 2 C dxz + 53 0.803942 3 C dxz 113 -0.578157 7 C dxz + 98 -0.445296 6 C dxz 100 -0.425504 6 C dyz + 25 0.417370 1 Fe dyz 95 0.348329 6 C pz - Vector 126 Occ=0.000000D+00 E= 1.401113D+00 Symmetry=e" - MO Center= -2.3D-01, -2.4D-01, 1.5D-13, r^2= 5.2D+00 + Vector 126 Occ=0.000000D+00 E= 1.401025D+00 Symmetry=e" + MO Center= 6.7D-02, -3.3D-01, -2.4D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -1.036756 1 Fe dyz 23 1.013718 1 Fe dxz - 34 0.707989 2 C py 49 -0.707989 3 C py - 33 -0.692256 2 C px 48 0.692256 3 C px - 40 -0.600569 2 C dyz 55 -0.600569 3 C dyz - 38 0.587224 2 C dxz 53 0.587224 3 C dxz + 25 1.386629 1 Fe dyz 34 -0.947441 2 C py + 49 0.947441 3 C py 40 0.803942 2 C dyz + 55 0.803942 3 C dyz 130 -0.674629 8 C dyz + 23 -0.417370 1 Fe dxz 125 -0.395238 8 C pz + 113 0.348796 7 C dxz 64 0.346428 4 O py - Vector 127 Occ=0.000000D+00 E= 1.452955D+00 Symmetry=e' - MO Center= 7.7D-01, -9.3D-01, -7.7D-16, r^2= 8.4D+00 + Vector 127 Occ=0.000000D+00 E= 1.452720D+00 Symmetry=e' + MO Center= 3.9D-01, -1.1D+00, 3.2D-16, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 4.098644 11 O s 119 -3.448238 8 C s - 22 -3.242569 1 Fe dxy 134 -2.823309 9 O s - 89 2.375283 6 C s 21 -1.781707 1 Fe dxx - 24 1.781707 1 Fe dyy 93 1.644132 6 C px - 109 -1.466515 7 C py 124 1.374283 8 C py + 164 4.191515 11 O s 119 -3.525256 8 C s + 22 -2.547904 1 Fe dxy 134 -2.217580 9 O s + 21 -2.044927 1 Fe dxx 24 2.044927 1 Fe dyy + 149 -1.973935 10 O s 89 1.865086 6 C s + 104 1.660170 7 C s 93 1.619018 6 C px - Vector 128 Occ=0.000000D+00 E= 1.452955D+00 Symmetry=e' - MO Center= -7.7D-01, 9.3D-01, -1.1D-14, r^2= 8.4D+00 + Vector 128 Occ=0.000000D+00 E= 1.452720D+00 Symmetry=e' + MO Center= -3.9D-01, 1.1D+00, -1.8D-15, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 3.996391 10 O s 22 -3.563415 1 Fe dxy - 104 -3.362212 7 C s 134 -3.102669 9 O s - 89 2.610312 6 C s 94 1.636139 6 C py - 21 1.621285 1 Fe dxx 24 -1.621285 1 Fe dyy - 123 -1.543833 8 C px 148 1.325767 10 O s + 22 4.089855 1 Fe dxy 149 -3.700293 10 O s + 134 3.559625 9 O s 104 3.112115 7 C s + 89 -2.993807 6 C s 123 1.653840 8 C px + 94 -1.580687 6 C py 21 -1.273952 1 Fe dxx + 24 1.273952 1 Fe dyy 148 -1.227709 10 O s - Vector 129 Occ=0.000000D+00 E= 1.478662D+00 Symmetry=a2" - MO Center= 5.6D-14, -1.5D-14, -8.4D-15, r^2= 7.7D+00 + Vector 129 Occ=0.000000D+00 E= 1.478590D+00 Symmetry=a2" + MO Center= 3.7D-15, -1.4D-15, 2.7D-13, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -3.211145 2 C s 44 3.211145 3 C s - 14 2.956975 1 Fe pz 59 2.886174 4 O s - 74 -2.886174 5 O s 58 1.050980 4 O s - 73 -1.050980 5 O s 65 -0.677581 4 O pz - 80 -0.677581 5 O pz 113 -0.598313 7 C dxz + 29 -3.225093 2 C s 44 3.225093 3 C s + 14 2.955909 1 Fe pz 59 2.903326 4 O s + 74 -2.903326 5 O s 58 1.056755 4 O s + 73 -1.056755 5 O s 65 -0.680914 4 O pz + 80 -0.680914 5 O pz 113 -0.594908 7 C dxz - Vector 130 Occ=0.000000D+00 E= 1.505126D+00 Symmetry=a2" - MO Center= 1.6D-14, -9.0D-15, 5.0D-14, r^2= 7.4D+00 + Vector 130 Occ=0.000000D+00 E= 1.504961D+00 Symmetry=a2" + MO Center= -2.0D-15, -7.0D-17, 1.5D-15, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 2.760180 4 O s 74 -2.760180 5 O s - 29 -2.157656 2 C s 44 2.157656 3 C s - 58 0.925629 4 O s 73 -0.925629 5 O s - 95 0.626360 6 C pz 110 0.626360 7 C pz - 125 0.626360 8 C pz 113 0.577748 7 C dxz + 59 2.742494 4 O s 74 -2.742494 5 O s + 29 -2.137209 2 C s 44 2.137209 3 C s + 58 0.919218 4 O s 73 -0.919218 5 O s + 95 0.626416 6 C pz 110 0.626416 7 C pz + 125 0.626416 8 C pz 113 0.581610 7 C dxz - Vector 131 Occ=0.000000D+00 E= 1.517427D+00 Symmetry=e' - MO Center= 4.3D-01, 4.8D-01, -2.4D-15, r^2= 5.5D+00 + Vector 131 Occ=0.000000D+00 E= 1.517251D+00 Symmetry=e' + MO Center= 6.2D-01, 1.8D-01, 3.6D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.458353 1 Fe py 12 1.372666 1 Fe px - 119 -1.059253 8 C s 104 1.022868 7 C s - 21 1.006192 1 Fe dxx 24 -1.006192 1 Fe dyy - 93 -0.904888 6 C px 94 0.882185 6 C py - 164 0.717847 11 O s 149 -0.693190 10 O s + 12 1.727433 1 Fe px 104 1.156993 7 C s + 13 -1.013823 1 Fe py 21 0.976753 1 Fe dxx + 24 -0.976753 1 Fe dyy 94 0.961238 6 C py + 119 -0.854649 8 C s 149 -0.784591 10 O s + 93 -0.771959 6 C px 123 -0.760859 8 C px - Vector 132 Occ=0.000000D+00 E= 1.517427D+00 Symmetry=e' - MO Center= -4.3D-01, -4.8D-01, 1.4D-14, r^2= 5.5D+00 + Vector 132 Occ=0.000000D+00 E= 1.517251D+00 Symmetry=e' + MO Center= -6.2D-01, -1.8D-01, 2.0D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.012384 1 Fe dxy 12 -1.458353 1 Fe px - 13 -1.372666 1 Fe py 89 1.202113 6 C s - 123 1.140576 8 C px 109 1.110829 7 C py - 134 -0.814662 9 O s 127 0.790219 8 C dxy - 112 0.758865 7 C dxy 104 -0.632567 7 C s + 22 1.953505 1 Fe dxy 13 -1.727433 1 Fe py + 109 1.215815 7 C py 89 1.161422 6 C s + 12 -1.013823 1 Fe px 123 0.967646 8 C px + 112 0.879854 7 C dxy 119 -0.842549 8 C s + 134 -0.787594 9 O s 127 0.618800 8 C dxy - Vector 133 Occ=0.000000D+00 E= 1.528378D+00 Symmetry=a1' - MO Center= 1.8D-13, 8.5D-14, -7.9D-15, r^2= 9.2D+00 + Vector 133 Occ=0.000000D+00 E= 1.528121D+00 Symmetry=a1' + MO Center= 3.4D-13, -5.4D-13, -3.8D-14, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.098687 1 Fe s 89 -4.167899 6 C s - 104 -4.167899 7 C s 119 -4.167899 8 C s - 26 3.979636 1 Fe dzz 5 -3.451521 1 Fe s - 29 -2.996934 2 C s 44 -2.996934 3 C s - 134 2.842907 9 O s 149 2.842907 10 O s + 4 5.097143 1 Fe s 89 -4.167409 6 C s + 104 -4.167409 7 C s 119 -4.167409 8 C s + 26 3.975163 1 Fe dzz 5 -3.449314 1 Fe s + 29 -2.995146 2 C s 44 -2.995146 3 C s + 134 2.844547 9 O s 149 2.844547 10 O s - Vector 134 Occ=0.000000D+00 E= 1.609389D+00 Symmetry=a1' - MO Center= 4.9D-15, -2.4D-14, -1.2D-13, r^2= 1.0D+01 + Vector 134 Occ=0.000000D+00 E= 1.609191D+00 Symmetry=a1' + MO Center= 1.3D-14, -1.9D-14, -1.5D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 6.314165 1 Fe dzz 29 -6.111250 2 C s - 44 -6.111250 3 C s 4 5.883008 1 Fe s - 5 -4.873100 1 Fe s 59 3.382266 4 O s - 74 3.382266 5 O s 134 -1.445415 9 O s - 149 -1.445415 10 O s 164 -1.445415 11 O s + 26 6.315948 1 Fe dzz 29 -6.113083 2 C s + 44 -6.113083 3 C s 4 5.883160 1 Fe s + 5 -4.870942 1 Fe s 59 3.384049 4 O s + 74 3.384049 5 O s 134 -1.443221 9 O s + 149 -1.443221 10 O s 164 -1.443221 11 O s - Vector 135 Occ=0.000000D+00 E= 1.755718D+00 Symmetry=a1' - MO Center= 3.7D-14, 9.8D-16, 6.6D-14, r^2= 9.4D+00 + Vector 135 Occ=0.000000D+00 E= 1.755735D+00 Symmetry=a1' + MO Center= 2.5D-15, -7.8D-15, -6.0D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.001534 1 Fe s 4 -6.290913 1 Fe s - 59 3.294176 4 O s 74 3.294176 5 O s - 21 -3.249466 1 Fe dxx 24 -3.249466 1 Fe dyy - 29 -3.166423 2 C s 44 -3.166423 3 C s - 35 -2.001120 2 C pz 50 2.001120 3 C pz + 5 7.005335 1 Fe s 4 -6.296701 1 Fe s + 59 3.294810 4 O s 74 3.294810 5 O s + 21 -3.250483 1 Fe dxx 24 -3.250483 1 Fe dyy + 29 -3.167601 2 C s 44 -3.167601 3 C s + 35 -2.001251 2 C pz 50 2.001251 3 C pz - Vector 136 Occ=0.000000D+00 E= 1.824817D+00 Symmetry=a1" - MO Center= -1.9D-16, -1.6D-16, -8.1D-19, r^2= 8.9D+00 + Vector 136 Occ=0.000000D+00 E= 1.825106D+00 Symmetry=a1" + MO Center= -1.5D-14, -6.8D-14, 7.2D-17, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 160 0.951057 10 O dyz 173 -0.951057 11 O dxz - 143 0.696222 9 O dxz 145 -0.696222 9 O dyz - 115 -0.428026 7 C dyz 128 0.428026 8 C dxz - 98 -0.313337 6 C dxz 100 0.313337 6 C dyz - 158 0.254835 10 O dxz 175 -0.254835 11 O dyz + 160 0.951081 10 O dyz 173 -0.951081 11 O dxz + 143 0.696240 9 O dxz 145 -0.696240 9 O dyz + 115 -0.427942 7 C dyz 128 0.427942 8 C dxz + 98 -0.313275 6 C dxz 100 0.313275 6 C dyz + 158 0.254841 10 O dxz 175 -0.254841 11 O dyz - Vector 137 Occ=0.000000D+00 E= 1.825226D+00 Symmetry=e' - MO Center= -6.0D-02, -6.4D-01, -1.1D-15, r^2= 8.2D+00 + Vector 137 Occ=0.000000D+00 E= 1.825352D+00 Symmetry=e' + MO Center= -1.9D-01, -6.0D-01, -4.1D-16, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 -0.468200 11 O dzz 21 0.453333 1 Fe dxx - 24 -0.453333 1 Fe dyy 171 0.416882 11 O dxx - 66 0.399009 4 O dxx 69 -0.399009 4 O dyy - 81 0.399009 5 O dxx 84 -0.399009 5 O dyy - 93 -0.329081 6 C px 22 0.326858 1 Fe dxy + 21 0.467917 1 Fe dxx 24 -0.467917 1 Fe dyy + 176 -0.452573 11 O dzz 66 0.414825 4 O dxx + 69 -0.414825 4 O dyy 81 0.414825 5 O dxx + 84 -0.414825 5 O dyy 171 0.402335 11 O dxx + 161 0.341322 10 O dzz 93 -0.320979 6 C px - Vector 138 Occ=0.000000D+00 E= 1.825226D+00 Symmetry=e' - MO Center= 6.0D-02, 6.4D-01, 2.4D-16, r^2= 8.2D+00 + Vector 138 Occ=0.000000D+00 E= 1.825352D+00 Symmetry=e' + MO Center= 1.9D-01, 6.0D-01, -7.6D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.906665 1 Fe dxy 67 0.798017 4 O dxy - 82 0.798017 5 O dxy 37 -0.447172 2 C dxy - 52 -0.447172 3 C dxy 142 0.445468 9 O dxy - 146 0.447491 9 O dzz 123 0.400000 8 C px - 161 -0.363455 10 O dzz 97 -0.337863 6 C dxy + 22 0.935834 1 Fe dxy 67 0.829649 4 O dxy + 82 0.829649 5 O dxy 37 -0.464741 2 C dxy + 52 -0.464741 3 C dxy 142 0.457233 9 O dxy + 146 0.458356 9 O dzz 123 0.396673 8 C px + 97 -0.347948 6 C dxy 109 0.328649 7 C py - Vector 139 Occ=0.000000D+00 E= 1.825520D+00 Symmetry=e" - MO Center= -9.8D-03, -7.0D-03, 7.1D-17, r^2= 8.6D+00 + Vector 139 Occ=0.000000D+00 E= 1.825546D+00 Symmetry=e" + MO Center= -7.9D-03, 9.1D-03, 1.3D-17, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.590633 4 O dxx 69 -0.590633 4 O dyy - 81 -0.590633 5 O dxx 84 0.590633 5 O dyy - 36 -0.302378 2 C dxx 39 0.302378 2 C dyy - 51 0.302378 3 C dxx 54 -0.302378 3 C dyy - 23 0.286360 1 Fe dxz 25 -0.241704 1 Fe dyz + 67 0.867896 4 O dxy 82 -0.867896 5 O dxy + 37 -0.444320 2 C dxy 52 0.444320 3 C dxy + 66 -0.403774 4 O dxx 69 0.403774 4 O dyy + 81 0.403774 5 O dxx 84 -0.403774 5 O dyy + 23 -0.374649 1 Fe dxz 110 -0.226994 7 C pz - Vector 140 Occ=0.000000D+00 E= 1.825520D+00 Symmetry=e" - MO Center= 9.8D-03, 7.0D-03, 6.0D-16, r^2= 8.6D+00 + Vector 140 Occ=0.000000D+00 E= 1.825546D+00 Symmetry=e" + MO Center= 7.9D-03, -9.1D-03, -2.3D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.181267 4 O dxy 82 -1.181267 5 O dxy - 37 -0.604756 2 C dxy 52 0.604756 3 C dxy - 25 -0.286360 1 Fe dyz 23 -0.241704 1 Fe dxz - 95 0.236596 6 C pz 125 -0.135626 8 C pz - 110 -0.100971 7 C pz 140 -0.100752 9 O pz + 67 0.807548 4 O dxy 82 -0.807548 5 O dxy + 66 0.433948 4 O dxx 69 -0.433948 4 O dyy + 81 -0.433948 5 O dxx 84 0.433948 5 O dyy + 37 -0.413424 2 C dxy 52 0.413424 3 C dxy + 25 -0.374649 1 Fe dyz 125 -0.231418 8 C pz - Vector 141 Occ=0.000000D+00 E= 1.836340D+00 Symmetry=e" - MO Center= -1.2D+00, 6.3D-01, -6.3D-17, r^2= 6.8D+00 + Vector 141 Occ=0.000000D+00 E= 1.836622D+00 Symmetry=e" + MO Center= 1.4D+00, -4.1D-02, -8.5D-16, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 160 1.314407 10 O dyz 115 -0.688321 7 C dyz - 25 0.665519 1 Fe dyz 143 -0.579935 9 O dxz - 145 0.554211 9 O dyz 173 0.545668 11 O dxz - 158 0.354572 10 O dxz 98 0.321743 6 C dxz - 128 -0.293382 8 C dxz 100 -0.272885 6 C dyz + 173 1.057047 11 O dxz 145 -0.894852 9 O dyz + 143 0.882304 9 O dxz 23 0.626098 1 Fe dxz + 128 -0.549272 8 C dxz 100 0.477671 6 C dyz + 98 -0.453806 6 C dxz 175 0.297078 11 O dyz + 25 -0.248643 1 Fe dyz 110 0.187431 7 C pz - Vector 142 Occ=0.000000D+00 E= 1.836340D+00 Symmetry=e" - MO Center= 1.2D+00, -6.3D-01, -5.4D-15, r^2= 6.8D+00 + Vector 142 Occ=0.000000D+00 E= 1.836622D+00 Symmetry=e" + MO Center= -1.4D+00, 4.1D-02, -3.8D-18, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 173 1.204078 11 O dxz 145 -0.793472 9 O dyz - 143 0.774869 9 O dxz 23 0.665519 1 Fe dxz - 128 -0.628028 8 C dxz 100 0.428803 6 C dyz - 98 -0.393472 6 C dxz 175 0.332131 11 O dyz - 110 0.187896 7 C pz 130 -0.186322 8 C dyz + 160 1.313757 10 O dyz 173 0.793964 11 O dxz + 115 -0.689517 7 C dyz 25 0.626098 1 Fe dyz + 128 -0.422554 8 C dxz 143 -0.397967 9 O dxz + 145 0.368886 9 O dyz 158 0.349331 10 O dxz + 23 0.248643 1 Fe dxz 98 0.228621 6 C dxz - Vector 143 Occ=0.000000D+00 E= 1.846531D+00 Symmetry=e' - MO Center= -4.8D-01, 6.0D-01, -5.8D-17, r^2= 7.9D+00 + Vector 143 Occ=0.000000D+00 E= 1.846753D+00 Symmetry=e' + MO Center= -5.9D-01, 5.2D-01, -2.3D-16, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.587628 4 O dxy 82 0.587628 5 O dxy - 104 -0.581590 7 C s 159 -0.467783 10 O dyy - 89 0.456566 6 C s 161 0.441483 10 O dzz - 149 0.404937 10 O s 142 -0.365797 9 O dxy - 146 -0.346578 9 O dzz 37 -0.318959 2 C dxy + 104 0.598273 7 C s 67 -0.534919 4 O dxy + 82 -0.534919 5 O dxy 159 0.483694 10 O dyy + 161 -0.454913 10 O dzz 89 -0.420160 6 C s + 149 -0.419709 10 O s 142 0.338040 9 O dxy + 116 0.326908 7 C dzz 146 0.319480 9 O dzz - Vector 144 Occ=0.000000D+00 E= 1.846531D+00 Symmetry=e' - MO Center= 4.8D-01, -6.0D-01, 4.8D-15, r^2= 7.9D+00 + Vector 144 Occ=0.000000D+00 E= 1.846753D+00 Symmetry=e' + MO Center= 5.9D-01, -5.2D-01, 2.6D-16, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 0.599380 8 C s 67 -0.525073 4 O dxy - 82 -0.525073 5 O dxy 171 0.482726 11 O dxx - 176 -0.454987 11 O dzz 164 -0.417324 11 O s - 89 -0.407963 6 C s 131 0.327629 8 C dzz - 142 0.326857 9 O dxy 146 0.309684 9 O dzz + 119 -0.587993 8 C s 67 0.570677 4 O dxy + 82 0.570677 5 O dxy 171 -0.475029 11 O dxx + 89 0.448247 6 C s 176 0.447096 11 O dzz + 164 0.412497 11 O s 142 -0.360637 9 O dxy + 146 -0.340837 9 O dzz 131 -0.321291 8 C dzz - Vector 145 Occ=0.000000D+00 E= 1.860455D+00 Symmetry=a1' - MO Center= 8.1D-15, 1.7D-15, 2.8D-15, r^2= 8.5D+00 + Vector 145 Occ=0.000000D+00 E= 1.860699D+00 Symmetry=a1' + MO Center= -4.0D-14, 8.3D-16, -1.2D-14, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.559515 2 C s 44 1.559515 3 C s - 26 -1.067320 1 Fe dzz 59 -0.993602 4 O s - 74 -0.993602 5 O s 146 0.477204 9 O dzz - 161 0.477204 10 O dzz 176 0.477204 11 O dzz - 142 0.443321 9 O dxy 58 -0.420659 4 O s + 29 1.552632 2 C s 44 1.552632 3 C s + 26 -1.066140 1 Fe dzz 59 -0.988057 4 O s + 74 -0.988057 5 O s 146 0.476454 9 O dzz + 161 0.476454 10 O dzz 176 0.476454 11 O dzz + 142 0.443350 9 O dxy 58 -0.419279 4 O s - Vector 146 Occ=0.000000D+00 E= 2.064659D+00 Symmetry=a2" - MO Center= 3.5D-16, 1.1D-16, -2.9D-14, r^2= 5.6D+00 + Vector 146 Occ=0.000000D+00 E= 2.064793D+00 Symmetry=a2" + MO Center= 3.1D-16, 6.9D-16, -8.0D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.637264 1 Fe pz 29 -3.061409 2 C s - 44 3.061409 3 C s 35 1.485383 2 C pz - 50 1.485383 3 C pz 58 -0.818508 4 O s - 73 0.818508 5 O s 41 -0.808133 2 C dzz - 56 0.808133 3 C dzz 59 -0.700870 4 O s + 14 3.637404 1 Fe pz 29 -3.061892 2 C s + 44 3.061892 3 C s 35 1.485384 2 C pz + 50 1.485384 3 C pz 58 -0.818361 4 O s + 73 0.818361 5 O s 41 -0.808005 2 C dzz + 56 0.808005 3 C dzz 59 -0.700585 4 O s - Vector 147 Occ=0.000000D+00 E= 2.065571D+00 Symmetry=e' - MO Center= 1.6D-01, 8.8D-01, -3.2D-15, r^2= 4.6D+00 + Vector 147 Occ=0.000000D+00 E= 2.065825D+00 Symmetry=e' + MO Center= -2.4D-01, -8.6D-01, -2.0D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.237924 6 C s 12 -1.727758 1 Fe px - 104 -1.723162 7 C s 97 1.529875 6 C dxy - 22 -1.049961 1 Fe dxy 133 0.928198 9 O s - 13 -0.906524 1 Fe py 134 0.824104 9 O s - 108 -0.774206 7 C px 93 -0.741049 6 C px + 119 2.259068 8 C s 13 1.682037 1 Fe py + 104 -1.667733 7 C s 12 -0.986109 1 Fe px + 124 0.980740 8 C py 163 0.937274 11 O s + 164 0.832578 11 O s 127 -0.775228 8 C dxy + 129 0.775924 8 C dyy 108 -0.709053 7 C px - Vector 148 Occ=0.000000D+00 E= 2.065571D+00 Symmetry=e' - MO Center= -1.6D-01, -8.8D-01, -2.4D-15, r^2= 4.6D+00 + Vector 148 Occ=0.000000D+00 E= 2.065825D+00 Symmetry=e' + MO Center= 2.4D-01, 8.6D-01, 9.8D-17, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.286934 8 C s 13 1.727758 1 Fe py - 104 -1.589264 7 C s 124 0.994419 8 C py - 163 0.948525 11 O s 12 -0.906524 1 Fe px - 164 0.842151 11 O s 127 -0.783925 8 C dxy - 129 0.785818 8 C dyy 89 -0.697670 6 C s + 89 2.267140 6 C s 12 -1.682037 1 Fe px + 104 -1.645681 7 C s 97 1.550272 6 C dxy + 22 -1.063734 1 Fe dxy 13 -0.986109 1 Fe py + 133 0.940622 9 O s 134 0.835552 9 O s + 93 -0.746650 6 C px 108 -0.741190 7 C px - Vector 149 Occ=0.000000D+00 E= 2.099314D+00 Symmetry=a1' - MO Center= -6.5D-14, 1.2D-13, 3.5D-16, r^2= 4.9D+00 + Vector 149 Occ=0.000000D+00 E= 2.099506D+00 Symmetry=a1' + MO Center= -3.1D-14, -1.7D-14, 1.5D-13, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.159363 2 C s 44 2.159363 3 C s - 26 -1.058050 1 Fe dzz 89 -0.897570 6 C s - 104 -0.897570 7 C s 119 -0.897570 8 C s - 97 -0.699597 6 C dxy 41 0.678123 2 C dzz - 56 0.678123 3 C dzz 58 0.576962 4 O s + 29 2.159503 2 C s 44 2.159503 3 C s + 26 -1.058553 1 Fe dzz 89 -0.897317 6 C s + 104 -0.897317 7 C s 119 -0.897317 8 C s + 97 -0.699610 6 C dxy 41 0.678090 2 C dzz + 56 0.678090 3 C dzz 58 0.576945 4 O s - Vector 150 Occ=0.000000D+00 E= 2.313380D+00 Symmetry=e" - MO Center= 5.0D-01, -4.7D-01, -8.2D-16, r^2= 8.2D+00 + Vector 150 Occ=0.000000D+00 E= 2.313499D+00 Symmetry=e" + MO Center= -6.9D-01, -6.4D-03, -2.0D-16, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 1.150746 11 O dyz 70 1.072561 4 O dyz - 85 1.072561 5 O dyz 130 0.828599 8 C dyz - 40 0.779385 2 C dyz 55 0.779385 3 C dyz - 145 0.634006 9 O dyz 143 0.622728 9 O dxz - 98 0.461609 6 C dxz 100 0.445234 6 C dyz + 158 1.182491 10 O dxz 68 0.990612 4 O dxz + 83 0.990612 5 O dxz 113 0.853808 7 C dxz + 175 -0.728825 11 O dyz 38 0.719811 2 C dxz + 53 0.719811 3 C dxz 130 -0.530795 8 C dyz + 70 -0.415741 4 O dyz 85 -0.415741 5 O dyz - Vector 151 Occ=0.000000D+00 E= 2.313380D+00 Symmetry=e" - MO Center= -5.0D-01, 4.7D-01, -1.3D-15, r^2= 8.2D+00 + Vector 151 Occ=0.000000D+00 E= 2.313499D+00 Symmetry=e" + MO Center= 6.9D-01, 6.4D-03, 1.4D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 158 1.160215 10 O dxz 68 1.072561 4 O dxz - 83 1.072561 5 O dxz 113 0.835625 7 C dxz - 38 0.779385 2 C dxz 53 0.779385 3 C dxz - 143 0.615067 9 O dxz 145 0.603435 9 O dyz - 100 0.448072 6 C dyz 98 0.431183 6 C dxz + 70 0.990612 4 O dyz 85 0.990612 5 O dyz + 175 0.945561 11 O dyz 145 0.812044 9 O dyz + 143 0.805912 9 O dxz 40 0.719811 2 C dyz + 55 0.719811 3 C dyz 130 0.678097 8 C dyz + 98 0.587963 6 C dxz 100 0.579078 6 C dyz - Vector 152 Occ=0.000000D+00 E= 2.332314D+00 Symmetry=a2' - MO Center= 1.8D-13, 2.9D-13, 2.3D-26, r^2= 8.7D+00 + Vector 152 Occ=0.000000D+00 E= 2.331969D+00 Symmetry=a2' + MO Center= -1.5D-15, -3.1D-15, -1.4D-18, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 157 1.069231 10 O dxy 172 -1.069231 11 O dxy - 112 0.777198 7 C dxy 127 -0.777198 8 C dxy - 141 -0.617321 9 O dxx 144 0.617321 9 O dyy - 96 -0.448716 6 C dxx 99 0.448716 6 C dyy - 154 0.348761 10 O py 168 -0.348761 11 O px + 157 1.069195 10 O dxy 172 -1.069195 11 O dxy + 112 0.777318 7 C dxy 127 -0.777318 8 C dxy + 141 -0.617300 9 O dxx 144 0.617300 9 O dyy + 96 -0.448785 6 C dxx 99 0.448785 6 C dyy + 154 0.348887 10 O py 168 -0.348887 11 O px - Vector 153 Occ=0.000000D+00 E= 2.340587D+00 Symmetry=e' - MO Center= 1.7D-01, 1.6D-01, 5.3D-16, r^2= 8.4D+00 + Vector 153 Occ=0.000000D+00 E= 2.340500D+00 Symmetry=e' + MO Center= -2.2D-01, 9.2D-02, -1.1D-15, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.988978 4 O dxz 83 -0.988978 5 O dxz - 70 -0.946658 4 O dyz 85 0.946658 5 O dyz - 38 0.760712 2 C dxz 53 -0.760712 3 C dxz - 40 -0.728160 2 C dyz 55 0.728160 3 C dyz - 141 -0.363897 9 O dxx 144 0.363830 9 O dyy + 70 1.343276 4 O dyz 85 -1.343276 5 O dyz + 40 1.032963 2 C dyz 55 -1.032963 3 C dyz + 157 0.629727 10 O dxy 112 0.428316 7 C dxy + 64 -0.375689 4 O py 79 -0.375689 5 O py + 109 -0.290849 7 C py 31 0.287283 2 C py - Vector 154 Occ=0.000000D+00 E= 2.340587D+00 Symmetry=e' - MO Center= -1.7D-01, -1.6D-01, 1.5D-16, r^2= 8.4D+00 + Vector 154 Occ=0.000000D+00 E= 2.340500D+00 Symmetry=e' + MO Center= 2.2D-01, -9.2D-02, 3.2D-15, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.988978 4 O dyz 85 -0.988978 5 O dyz - 68 0.946658 4 O dxz 83 -0.946658 5 O dxz - 40 0.760712 2 C dyz 55 -0.760712 3 C dyz - 38 0.728160 2 C dxz 53 -0.728160 3 C dxz - 157 0.556957 10 O dxy 172 0.543515 11 O dxy + 68 1.343276 4 O dxz 83 -1.343276 5 O dxz + 38 1.032963 2 C dxz 53 -1.032963 3 C dxz + 172 0.564033 11 O dxy 127 0.386148 8 C dxy + 63 -0.375689 4 O px 78 -0.375689 5 O px + 141 -0.303251 9 O dxx 144 0.301579 9 O dyy - Vector 155 Occ=0.000000D+00 E= 2.387135D+00 Symmetry=a2" - MO Center= -9.7D-16, 6.4D-16, -9.3D-16, r^2= 8.4D+00 + Vector 155 Occ=0.000000D+00 E= 2.387336D+00 Symmetry=a2" + MO Center= 1.4D-15, 1.1D-15, -1.2D-15, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.582365 1 Fe pz 29 -1.356504 2 C s - 44 1.356504 3 C s 158 -1.143375 10 O dxz - 175 -1.143375 11 O dyz 113 -0.974218 7 C dxz - 130 -0.974218 8 C dyz 143 0.837009 9 O dxz - 145 0.837009 9 O dyz 98 0.713177 6 C dxz + 14 1.581692 1 Fe pz 29 -1.356158 2 C s + 44 1.356158 3 C s 158 -1.143441 10 O dxz + 175 -1.143441 11 O dyz 113 -0.973990 7 C dxz + 130 -0.973990 8 C dyz 143 0.837057 9 O dxz + 145 0.837057 9 O dyz 98 0.713010 6 C dxz - Vector 156 Occ=0.000000D+00 E= 2.397838D+00 Symmetry=e" - MO Center= -3.1D-02, 6.6D-01, 2.8D-15, r^2= 7.9D+00 + Vector 156 Occ=0.000000D+00 E= 2.397926D+00 Symmetry=e" + MO Center= 6.1D-03, -6.6D-01, -8.3D-15, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 1.002750 4 O dxz 83 1.002750 5 O dxz - 158 -0.959524 10 O dxz 143 -0.795228 9 O dxz - 145 -0.796840 9 O dyz 38 0.755192 2 C dxz - 53 0.755192 3 C dxz 113 -0.758056 7 C dxz - 23 -0.701090 1 Fe dxz 98 -0.628328 6 C dxz + 175 1.181355 11 O dyz 70 -0.993760 4 O dyz + 85 -0.993760 5 O dyz 130 0.932861 8 C dyz + 40 -0.748356 2 C dyz 55 -0.748356 3 C dyz + 158 -0.721140 10 O dxz 25 0.695585 1 Fe dyz + 34 -0.616556 2 C py 49 0.616556 3 C py - Vector 157 Occ=0.000000D+00 E= 2.397838D+00 Symmetry=e" - MO Center= 3.1D-02, -6.6D-01, 7.8D-16, r^2= 7.9D+00 + Vector 157 Occ=0.000000D+00 E= 2.397926D+00 Symmetry=e" + MO Center= -6.1D-03, 6.6D-01, -1.1D-15, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 1.182121 11 O dyz 70 -1.002750 4 O dyz - 85 -1.002750 5 O dyz 130 0.933818 8 C dyz - 40 -0.755192 2 C dyz 55 -0.755192 3 C dyz - 25 0.701090 1 Fe dyz 158 -0.701983 10 O dxz - 34 -0.621418 2 C py 49 0.621418 3 C py + 68 0.993760 4 O dxz 83 0.993760 5 O dxz + 158 -0.947549 10 O dxz 143 -0.803037 9 O dxz + 145 -0.804574 9 O dyz 38 0.748356 2 C dxz + 53 0.748356 3 C dxz 113 -0.748312 7 C dxz + 23 -0.695585 1 Fe dxz 98 -0.634244 6 C dxz - Vector 158 Occ=0.000000D+00 E= 2.433860D+00 Symmetry=e' - MO Center= 7.3D-01, -3.8D-01, 2.4D-16, r^2= 7.6D+00 + Vector 158 Occ=0.000000D+00 E= 2.433637D+00 Symmetry=e' + MO Center= 4.8D-01, 6.7D-01, 8.3D-15, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.397353 7 C s 22 1.574901 1 Fe dxy - 12 1.507057 1 Fe px 89 -1.424173 6 C s - 172 -1.109126 11 O dxy 21 -1.075965 1 Fe dxx - 24 1.075965 1 Fe dyy 127 -0.983688 8 C dxy - 119 -0.973180 8 C s 123 0.892733 8 C px + 119 2.185731 8 C s 104 -1.978582 7 C s + 21 1.328853 1 Fe dxx 24 -1.328853 1 Fe dyy + 13 1.167743 1 Fe py 12 -0.982482 1 Fe px + 141 -0.753020 9 O dxx 144 0.746295 9 O dyy + 94 0.701827 6 C py 93 -0.649067 6 C px - Vector 159 Occ=0.000000D+00 E= 2.433860D+00 Symmetry=e' - MO Center= -7.3D-01, 3.8D-01, -7.4D-17, r^2= 7.6D+00 + Vector 159 Occ=0.000000D+00 E= 2.433637D+00 Symmetry=e' + MO Center= -4.8D-01, -6.7D-01, -2.5D-15, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.206359 8 C s 22 2.151931 1 Fe dxy - 89 -1.945978 6 C s 13 1.507057 1 Fe py - 157 -1.273951 10 O dxy 112 -1.094024 7 C dxy - 109 0.932835 7 C py 21 0.787450 1 Fe dxx - 24 -0.787450 1 Fe dyy 172 -0.716761 11 O dxy + 22 2.657706 1 Fe dxy 89 -2.404267 6 C s + 104 1.381529 7 C s 172 -1.268576 11 O dxy + 157 -1.187629 10 O dxy 12 1.167743 1 Fe px + 127 -1.036334 8 C dxy 119 1.022738 8 C s + 13 0.982482 1 Fe py 112 -0.952545 7 C dxy - Vector 160 Occ=0.000000D+00 E= 2.505267D+00 Symmetry=a1' - MO Center= 6.3D-13, 1.0D-12, 3.1D-14, r^2= 8.8D+00 + Vector 160 Occ=0.000000D+00 E= 2.505077D+00 Symmetry=a1' + MO Center= 3.3D-13, 6.4D-13, 7.2D-14, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 10.002689 1 Fe s 5 -4.961639 1 Fe s - 26 2.998228 1 Fe dzz 29 -2.580781 2 C s - 44 -2.580781 3 C s 3 -2.485151 1 Fe s - 89 -2.231603 6 C s 104 -2.231603 7 C s - 119 -2.231603 8 C s 21 2.055038 1 Fe dxx + 4 9.995187 1 Fe s 5 -4.958742 1 Fe s + 26 2.997168 1 Fe dzz 29 -2.579743 2 C s + 44 -2.579743 3 C s 3 -2.483358 1 Fe s + 89 -2.229881 6 C s 104 -2.229881 7 C s + 119 -2.229881 8 C s 21 2.053881 1 Fe dxx - Vector 161 Occ=0.000000D+00 E= 2.544840D+00 Symmetry=a1' - MO Center= 2.3D-13, -2.3D-12, -1.0D-12, r^2= 8.3D+00 + Vector 161 Occ=0.000000D+00 E= 2.544971D+00 Symmetry=a1' + MO Center= -9.4D-13, -1.4D-13, -4.7D-13, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 6.771549 1 Fe s 5 -3.291113 1 Fe s - 26 2.913292 1 Fe dzz 29 -2.382778 2 C s - 44 -2.382778 3 C s 3 -1.646875 1 Fe s - 89 -1.540526 6 C s 104 -1.540526 7 C s - 119 -1.540526 8 C s 21 1.179026 1 Fe dxx + 4 6.768393 1 Fe s 5 -3.290205 1 Fe s + 26 2.913224 1 Fe dzz 29 -2.382407 2 C s + 44 -2.382407 3 C s 3 -1.646326 1 Fe s + 89 -1.539233 6 C s 104 -1.539233 7 C s + 119 -1.539233 8 C s 21 1.178538 1 Fe dxx - Vector 162 Occ=0.000000D+00 E= 2.549856D+00 Symmetry=e' - MO Center= -8.3D-01, 9.1D-01, 1.2D-16, r^2= 8.0D+00 + Vector 162 Occ=0.000000D+00 E= 2.549811D+00 Symmetry=e' + MO Center= -1.2D+00, -2.5D-01, -3.3D-17, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 1.962209 10 O s 104 -1.484888 7 C s - 134 -1.476448 9 O s 12 -1.140443 1 Fe px - 89 1.117291 6 C s 142 -1.070136 9 O dxy - 105 1.041753 7 C px 111 -0.971058 7 C dxx - 153 0.968357 10 O px 156 0.864750 10 O dxx + 149 1.987019 10 O s 104 -1.505644 7 C s + 164 -1.400000 11 O s 105 1.062597 7 C px + 119 1.060836 8 C s 111 -1.038709 7 C dxx + 12 -1.005316 1 Fe px 153 0.964904 10 O px + 156 0.827613 10 O dxx 157 -0.797400 10 O dxy - Vector 163 Occ=0.000000D+00 E= 2.549856D+00 Symmetry=e' - MO Center= 8.3D-01, -9.1D-01, 2.5D-16, r^2= 8.0D+00 + Vector 163 Occ=0.000000D+00 E= 2.549811D+00 Symmetry=e' + MO Center= 1.2D+00, 2.5D-01, 1.6D-17, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 1.985309 11 O s 119 -1.502369 8 C s - 134 -1.413336 9 O s 13 -1.140443 1 Fe py - 89 1.069533 6 C s 121 1.054571 8 C py - 142 -1.024393 9 O dxy 129 -0.987262 8 C dyy - 169 0.978282 11 O py 174 0.870545 11 O dyy + 134 1.955496 9 O s 89 -1.481758 6 C s + 164 -1.486121 11 O s 142 1.418530 9 O dxy + 119 1.126094 8 C s 22 1.042522 1 Fe dxy + 13 1.005316 1 Fe py 97 -0.883762 6 C dxy + 121 -0.784315 8 C py 90 -0.773064 6 C px - Vector 164 Occ=0.000000D+00 E= 2.577879D+00 Symmetry=a2" - MO Center= 3.6D-16, 3.1D-16, 9.9D-13, r^2= 9.4D+00 + Vector 164 Occ=0.000000D+00 E= 2.577938D+00 Symmetry=a2" + MO Center= -8.2D-17, 1.1D-15, 3.5D-13, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.464151 1 Fe pz 29 -1.941512 2 C s - 44 1.941512 3 C s 59 1.722462 4 O s - 74 -1.722462 5 O s 65 -1.050271 4 O pz - 80 -1.050271 5 O pz 41 -1.026096 2 C dzz - 56 1.026096 3 C dzz 32 -0.973696 2 C pz + 14 2.464540 1 Fe pz 29 -1.941535 2 C s + 44 1.941535 3 C s 59 1.722031 4 O s + 74 -1.722031 5 O s 65 -1.050225 4 O pz + 80 -1.050225 5 O pz 41 -1.026223 2 C dzz + 56 1.026223 3 C dzz 32 -0.973641 2 C pz - Vector 165 Occ=0.000000D+00 E= 2.660181D+00 Symmetry=a1' - MO Center= 2.2D-15, 9.2D-14, 1.6D-15, r^2= 8.5D+00 + Vector 165 Occ=0.000000D+00 E= 2.660332D+00 Symmetry=a1' + MO Center= 1.2D-14, 8.6D-15, -5.7D-15, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.796455 1 Fe s 29 -1.709331 2 C s - 44 -1.709331 3 C s 89 -1.582125 6 C s - 104 -1.582125 7 C s 119 -1.582125 8 C s - 3 -1.390687 1 Fe s 5 -1.333340 1 Fe s - 59 0.879453 4 O s 74 0.879453 5 O s + 4 5.807586 1 Fe s 29 -1.712486 2 C s + 44 -1.712486 3 C s 89 -1.583898 6 C s + 104 -1.583898 7 C s 119 -1.583898 8 C s + 3 -1.393663 1 Fe s 5 -1.338683 1 Fe s + 59 0.878678 4 O s 74 0.878678 5 O s - Vector 166 Occ=0.000000D+00 E= 2.949423D+00 Symmetry=e' - MO Center= 3.2D-01, -9.2D-01, -7.3D-17, r^2= 4.3D+00 + Vector 166 Occ=0.000000D+00 E= 2.949407D+00 Symmetry=e' + MO Center= 5.9D-01, 7.8D-01, -1.1D-17, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.861974 8 C s 89 -1.518569 6 C s - 104 -1.343405 7 C s 118 1.346345 8 C s - 129 -1.290096 8 C dyy 126 -1.213468 8 C dxx - 131 -1.172782 8 C dzz 124 1.139909 8 C py - 13 0.966215 1 Fe py 88 -0.714373 6 C s + 89 2.856564 6 C s 104 -1.598271 7 C s + 88 1.344009 6 C s 96 -1.252184 6 C dxx + 119 -1.258294 8 C s 99 -1.247010 6 C dyy + 101 -1.170884 6 C dzz 94 -0.836352 6 C py + 93 -0.831115 6 C px 103 -0.751984 7 C s - Vector 167 Occ=0.000000D+00 E= 2.949423D+00 Symmetry=e' - MO Center= -3.2D-01, 9.2D-01, -8.5D-17, r^2= 4.3D+00 + Vector 167 Occ=0.000000D+00 E= 2.949407D+00 Symmetry=e' + MO Center= -5.9D-01, -7.8D-01, -2.8D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -2.529108 7 C s 89 2.427977 6 C s - 103 -1.189756 7 C s 111 1.148320 7 C dxx - 88 1.142182 6 C s 96 -1.081989 6 C dxx - 114 1.064064 7 C dyy 99 -1.041928 6 C dyy - 116 1.036380 7 C dzz 108 -1.001228 7 C px + 119 -2.572000 8 C s 104 2.375714 7 C s + 118 -1.210122 8 C s 129 1.150673 8 C dyy + 103 1.117770 7 C s 126 1.099557 8 C dxx + 111 -1.059985 7 C dxx 131 1.054243 8 C dzz + 124 -1.031591 8 C py 114 -1.018516 7 C dyy - Vector 168 Occ=0.000000D+00 E= 2.980215D+00 Symmetry=a2" - MO Center= -4.3D-16, -9.4D-16, 2.4D-13, r^2= 5.3D+00 + Vector 168 Occ=0.000000D+00 E= 2.980043D+00 Symmetry=a2" + MO Center= -2.3D-16, -4.5D-16, 9.3D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.639048 2 C s 44 -3.639048 3 C s - 14 -1.798964 1 Fe pz 35 -1.190550 2 C pz - 50 -1.190550 3 C pz 36 -1.108033 2 C dxx - 39 -1.108033 2 C dyy 51 1.108033 3 C dxx - 54 1.108033 3 C dyy 28 1.068285 2 C s + 29 3.638824 2 C s 44 -3.638824 3 C s + 14 -1.798743 1 Fe pz 35 -1.190544 2 C pz + 50 -1.190544 3 C pz 36 -1.107969 2 C dxx + 39 -1.107969 2 C dyy 51 1.107969 3 C dxx + 54 1.107969 3 C dyy 28 1.068318 2 C s - Vector 169 Occ=0.000000D+00 E= 3.165297D+00 Symmetry=a1' - MO Center= 9.1D-15, -6.6D-15, 9.6D-15, r^2= 5.7D+00 + Vector 169 Occ=0.000000D+00 E= 3.165185D+00 Symmetry=a1' + MO Center= -7.0D-15, -1.4D-15, -5.3D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.098042 1 Fe s 89 -4.370437 6 C s - 104 -4.370437 7 C s 119 -4.370437 8 C s - 5 -3.265671 1 Fe s 29 3.046855 2 C s - 44 3.046855 3 C s 21 2.355429 1 Fe dxx - 24 2.355429 1 Fe dyy 108 -1.562471 7 C px + 4 5.097170 1 Fe s 89 -4.369625 6 C s + 104 -4.369625 7 C s 119 -4.369625 8 C s + 5 -3.263543 1 Fe s 29 3.049126 2 C s + 44 3.049126 3 C s 21 2.354303 1 Fe dxx + 24 2.354303 1 Fe dyy 108 -1.562579 7 C px - Vector 170 Occ=0.000000D+00 E= 3.367100D+00 Symmetry=a1' - MO Center= 9.4D-15, 1.3D-14, -2.5D-13, r^2= 5.6D+00 + Vector 170 Occ=0.000000D+00 E= 3.367108D+00 Symmetry=a1' + MO Center= -6.8D-15, 1.8D-15, -4.7D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.032513 1 Fe s 5 -6.799039 1 Fe s - 26 6.599311 1 Fe dzz 29 -6.378170 2 C s - 44 -6.378170 3 C s 89 -3.265627 6 C s - 104 -3.265627 7 C s 119 -3.265627 8 C s - 21 3.240119 1 Fe dxx 24 3.240119 1 Fe dyy + 4 9.036168 1 Fe s 5 -6.800011 1 Fe s + 26 6.599259 1 Fe dzz 29 -6.377656 2 C s + 44 -6.377656 3 C s 89 -3.267204 6 C s + 104 -3.267204 7 C s 119 -3.267204 8 C s + 21 3.240703 1 Fe dxx 24 3.240703 1 Fe dyy - Vector 171 Occ=0.000000D+00 E= 4.100592D+00 Symmetry=e' - MO Center= 1.4D+00, 6.0D-01, -4.7D-18, r^2= 8.2D+00 + Vector 171 Occ=0.000000D+00 E= 4.100874D+00 Symmetry=e' + MO Center= 1.2D+00, 9.7D-01, 6.7D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 5.144472 9 O s 164 -3.421633 11 O s - 149 -1.722839 10 O s 141 -1.632755 9 O dxx - 144 -1.624570 9 O dyy 146 -1.581876 9 O dzz - 89 -1.120652 6 C s 174 1.099825 11 O dyy - 93 -1.077614 6 C px 171 1.066651 11 O dxx + 134 5.231363 9 O s 164 -2.834908 11 O s + 149 -2.396454 10 O s 141 -1.656934 9 O dxx + 144 -1.654822 9 O dyy 146 -1.608928 9 O dzz + 89 -1.139537 6 C s 93 -1.065448 6 C px + 94 -1.044858 6 C py 174 0.908695 11 O dyy - Vector 172 Occ=0.000000D+00 E= 4.100592D+00 Symmetry=e' - MO Center= -1.4D+00, -6.0D-01, 5.2D-18, r^2= 8.2D+00 + Vector 172 Occ=0.000000D+00 E= 4.100874D+00 Symmetry=e' + MO Center= -1.2D+00, -9.7D-01, 2.2D-18, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.945643 10 O s 164 -3.964844 11 O s - 156 -1.605242 10 O dxx 159 -1.526191 10 O dyy - 161 -1.520738 10 O dzz 108 1.388408 7 C px - 174 1.291154 11 O dyy 171 1.219266 11 O dxx - 176 1.219151 11 O dzz 124 -1.143451 8 C py + 149 4.657064 10 O s 164 -4.403922 11 O s + 156 -1.512845 10 O dxx 159 -1.435346 10 O dyy + 161 -1.432300 10 O dzz 174 1.431798 11 O dyy + 171 1.356140 11 O dxx 176 1.354445 11 O dzz + 108 1.318807 7 C px 124 -1.255587 8 C py - Vector 173 Occ=0.000000D+00 E= 4.128913D+00 Symmetry=a2" - MO Center= 8.3D-18, -2.4D-16, 1.5D-14, r^2= 1.0D+01 + Vector 173 Occ=0.000000D+00 E= 4.129145D+00 Symmetry=a2" + MO Center= 5.3D-17, -4.5D-17, -1.1D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 4.692620 4 O s 74 -4.692620 5 O s - 71 -1.475850 4 O dzz 86 1.475850 5 O dzz - 29 -1.453680 2 C s 44 1.453680 3 C s - 66 -1.431244 4 O dxx 69 -1.431244 4 O dyy - 81 1.431244 5 O dxx 84 1.431244 5 O dyy + 59 4.692495 4 O s 74 -4.692495 5 O s + 71 -1.475833 4 O dzz 86 1.475833 5 O dzz + 29 -1.453313 2 C s 44 1.453313 3 C s + 66 -1.431237 4 O dxx 69 -1.431237 4 O dyy + 81 1.431237 5 O dxx 84 1.431237 5 O dyy - Vector 174 Occ=0.000000D+00 E= 4.208946D+00 Symmetry=a1' - MO Center= 3.4D-14, 1.2D-14, -8.0D-15, r^2= 9.2D+00 + Vector 174 Occ=0.000000D+00 E= 4.209065D+00 Symmetry=a1' + MO Center= 9.3D-16, -8.5D-15, -3.3D-15, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.617612 1 Fe s 3 -4.354727 1 Fe s - 5 -3.714718 1 Fe s 134 -3.524416 9 O s - 149 -3.524416 10 O s 164 -3.524416 11 O s - 108 -2.115868 7 C px 124 -2.115868 8 C py - 93 1.548923 6 C px 94 1.548923 6 C py + 4 9.617571 1 Fe s 3 -4.356372 1 Fe s + 5 -3.712914 1 Fe s 134 -3.523900 9 O s + 149 -3.523900 10 O s 164 -3.523900 11 O s + 108 -2.115653 7 C px 124 -2.115653 8 C py + 93 1.548765 6 C px 94 1.548765 6 C py - Vector 175 Occ=0.000000D+00 E= 4.328452D+00 Symmetry=a1' - MO Center= 4.5D-16, -4.4D-15, 3.0D-14, r^2= 1.0D+01 + Vector 175 Occ=0.000000D+00 E= 4.328725D+00 Symmetry=a1' + MO Center= 6.4D-15, 2.0D-16, -5.0D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 5.123042 4 O s 74 5.123042 5 O s - 4 -3.841054 1 Fe s 29 -3.509217 2 C s - 44 -3.509217 3 C s 3 2.401515 1 Fe s - 26 2.351378 1 Fe dzz 89 1.793572 6 C s - 104 1.793572 7 C s 119 1.793572 8 C s + 59 5.122258 4 O s 74 5.122258 5 O s + 4 -3.838428 1 Fe s 29 -3.508903 2 C s + 44 -3.508903 3 C s 3 2.401352 1 Fe s + 26 2.351919 1 Fe dzz 89 1.792884 6 C s + 104 1.792884 7 C s 119 1.792884 8 C s - Vector 176 Occ=0.000000D+00 E= 5.128381D+00 Symmetry=a1' - MO Center= 5.9D-15, 3.4D-15, -1.1D-14, r^2= 5.6D+00 + Vector 176 Occ=0.000000D+00 E= 5.128375D+00 Symmetry=a1' + MO Center= -7.8D-15, -3.3D-15, 2.9D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.631138 1 Fe s 4 -5.794494 1 Fe s - 20 -4.451359 1 Fe dzz 15 -4.412432 1 Fe dxx - 18 -4.412432 1 Fe dyy 5 -3.540208 1 Fe s - 29 3.011610 2 C s 44 3.011610 3 C s - 59 -3.011213 4 O s 74 -3.011213 5 O s + 3 7.630103 1 Fe s 4 -5.792098 1 Fe s + 20 -4.451021 1 Fe dzz 15 -4.412094 1 Fe dxx + 18 -4.412094 1 Fe dyy 5 -3.541247 1 Fe s + 29 3.011710 2 C s 44 3.011710 3 C s + 59 -3.012150 4 O s 74 -3.012150 5 O s center of mass @@ -8422,21 +8441,21 @@ case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -48.000000 -48.000000 96.000000 + 0 0 0 0 -0.000000 -48.000000 -48.000000 96.000000 - 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 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 0.000000 0.000000 0.000000 0.000000 - 2 2 0 0 -53.248384 -270.467270 -270.467270 487.686157 - 2 1 1 0 -0.000000 0.000000 0.000000 -0.000000 + 2 2 0 0 -53.250675 -270.468416 -270.468416 487.686157 + 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 -53.248384 -270.467270 -270.467270 487.686157 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -52.224954 -346.162664 -346.162664 640.100373 + 2 0 2 0 -53.250675 -270.468416 -270.468416 487.686157 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -52.220060 -346.160216 -346.160216 640.100373 - Task times cpu: 13.5s wall: 13.5s + Task times cpu: 31.4s wall: 31.4s NWChem Input Module @@ -8476,6 +8495,8 @@ case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 Caching 1-el integrals Rotation of axis + itol2e modified to match energy + convergence criterion. General Information ------------------- @@ -8497,7 +8518,7 @@ case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 An Exch-Corr fitting basis will be used. XC basis - number of functions: 395 number of shells: 150 - Convergence on energy requested: 1.00D-06 + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -8541,11 +8562,11 @@ case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : @@ -8576,54 +8597,58 @@ case t22 --- (acm) DFT (energy) 51 e' 52 e' 53 a2" 54 a2' 55 a1' 56 e' 57 e' 58 e" - Time after variat. SCF: 29.3 + Time after variat. SCF: 55.2 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 12235520. - This is reduced with Schwarz screening to: 5806895. - Incore requires a per proc buffer size of: 2251106. + This is reduced with Schwarz screening to: 6233100. + Incore requires a per proc buffer size of: 6233101. Minimum dble words available (all nodes) is: 70816284 - This is reduced (for later use) to: 69992965 - proc 0 Suggested buffer size is: 2251106 - Max Suggested buffer size is: 2251106 + This is reduced (for later use) to: 69703855 + proc 0 Suggested buffer size is: 6233101 + Max Suggested buffer size is: 6233101 no. integral batches is: 1000 - 2.251 MW buffer allocated for incore 3-center + 6.233 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 29.5 + Time prior to 1st pass: 55.6 Grid_pts file = ./dft_feco5.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 337750284 + Max. records in memory = 67 Max. recs in file = ********* Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 18.34 18339035 - Stack Space remaining (MW): 49.94 49942436 + Heap Space remaining (MW): 17.80 17798323 + Stack Space remaining (MW): 45.96 45960436 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1830.3638410689 -2.63D+03 1.68D-03 1.08D-02 30.9 - d= 0,ls=0.0,diis 2 -1830.3644577340 -6.17D-04 1.84D-03 8.37D-03 32.1 - d= 0,ls=0.0,diis 3 -1830.3558816494 8.58D-03 1.56D-03 1.22D-01 33.3 - d= 0,ls=0.0,diis 4 -1830.3651399771 -9.26D-03 1.43D-04 1.32D-03 34.5 - d= 0,ls=0.0,diis 5 -1830.3652472824 -1.07D-04 2.24D-05 4.30D-05 35.8 - d= 0,ls=0.0,diis 6 -1830.3652574088 -1.01D-05 4.08D-06 1.00D-06 37.1 - d= 0,ls=0.0,diis 7 -1830.3652589175 -1.51D-06 1.88D-06 2.42D-07 38.3 - d= 0,ls=0.0,diis 8 -1830.3652601968 -1.28D-06 7.16D-07 2.47D-08 39.5 - d= 0,ls=0.0,diis 9 -1830.3652607923 -5.95D-07 3.35D-07 3.26D-09 40.8 + d= 0,ls=0.0,diis 1 -1830.3638403735 -2.63D+03 1.68D-03 1.08D-02 58.0 + d= 0,ls=0.0,diis 2 -1830.3644595928 -6.19D-04 1.84D-03 8.40D-03 60.1 + d= 0,ls=0.0,diis 3 -1830.3558795759 8.58D-03 1.56D-03 1.22D-01 62.3 + d= 0,ls=0.0,diis 4 -1830.3651421550 -9.26D-03 1.42D-04 1.31D-03 64.4 + d= 0,ls=0.0,diis 5 -1830.3652503576 -1.08D-04 2.23D-05 4.30D-05 66.6 + d= 0,ls=0.0,diis 6 -1830.3652606638 -1.03D-05 4.08D-06 1.01D-06 68.8 + d= 0,ls=0.0,diis 7 -1830.3652622606 -1.60D-06 1.89D-06 2.45D-07 70.9 + d= 0,ls=0.0,diis 8 -1830.3652635598 -1.30D-06 7.21D-07 2.49D-08 73.0 + d= 0,ls=0.0,diis 9 -1830.3652641675 -6.08D-07 3.42D-07 3.33D-09 75.1 + d= 0,ls=0.0,diis 10 -1830.3652645356 -3.68D-07 1.10D-07 1.69D-10 77.3 + d= 0,ls=0.0,diis 11 -1830.3652646453 -1.10D-07 2.60D-08 1.33D-11 79.4 + d= 0,ls=0.0,diis 12 -1830.3652646644 -1.90D-08 3.80D-09 8.77D-13 81.5 + d= 0,ls=0.0,diis 13 -1830.3652646649 -4.93D-10 3.24D-10 5.37D-16 83.7 - Total DFT energy = -1830.365260792282 - One electron energy = -4106.544022253482 - Coulomb energy = 1602.732126357326 - Exchange-Corr. energy = -125.048982990316 + Total DFT energy = -1830.365264664891 + One electron energy = -4106.544087706623 + Coulomb energy = 1602.732192049862 + Exchange-Corr. energy = -125.048987102320 Nuclear repulsion energy = 798.495618094190 - Numeric. integr. density = 95.999997607171 + Numeric. integr. density = 95.999997195730 - Total iterative time = 11.3s + Total iterative time = 28.1s @@ -8643,1708 +8668,1707 @@ case t22 --- (acm) DFT (energy) DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.561473D+02 Symmetry=a1' - MO Center= 5.9D-20, -3.0D-21, 4.0D-21, r^2= 1.3D-03 + Vector 1 Occ=2.000000D+00 E=-2.561474D+02 Symmetry=a1' + MO Center= 2.9D-20, 2.3D-20, 1.2D-20, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995890 1 Fe s 4 -0.027242 1 Fe s - Vector 2 Occ=2.000000D+00 E=-3.009640D+01 Symmetry=a1' - MO Center= 7.9D-18, 8.1D-18, -2.8D-16, r^2= 2.4D-02 + Vector 2 Occ=2.000000D+00 E=-3.009652D+01 Symmetry=a1' + MO Center= -2.1D-17, 7.3D-18, -2.4D-16, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.046079 1 Fe s 1 -0.332631 1 Fe s - 4 -0.035116 1 Fe s + 2 1.046080 1 Fe s 1 -0.332630 1 Fe s + 4 -0.035132 1 Fe s - Vector 3 Occ=2.000000D+00 E=-2.597610D+01 Symmetry=a2" - MO Center= -7.6D-21, 2.6D-20, 2.6D-16, r^2= 1.9D-02 + Vector 3 Occ=2.000000D+00 E=-2.597612D+01 Symmetry=a2" + MO Center= 1.9D-21, 2.1D-21, 2.5D-16, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.994473 1 Fe pz - Vector 4 Occ=2.000000D+00 E=-2.596549D+01 Symmetry=e' - MO Center= 1.6D-06, 6.1D-06, -3.7D-22, r^2= 1.9D-02 + Vector 4 Occ=2.000000D+00 E=-2.596547D+01 Symmetry=e' + MO Center= -6.2D-06, -1.1D-06, 5.3D-22, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.861213 1 Fe px 7 0.497501 1 Fe py + 6 0.883175 1 Fe px 7 -0.457380 1 Fe py - Vector 5 Occ=2.000000D+00 E=-2.596549D+01 Symmetry=e' - MO Center= -1.6D-06, -6.1D-06, -3.3D-20, r^2= 1.9D-02 + Vector 5 Occ=2.000000D+00 E=-2.596547D+01 Symmetry=e' + MO Center= 6.2D-06, 1.1D-06, 5.4D-22, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.861213 1 Fe py 6 -0.497501 1 Fe px + 7 0.883175 1 Fe py 6 0.457380 1 Fe px - Vector 6 Occ=2.000000D+00 E=-1.925068D+01 Symmetry=a1' - MO Center= -1.1D-21, -1.5D-21, -2.0D-16, r^2= 8.8D+00 + Vector 6 Occ=2.000000D+00 E=-1.925071D+01 Symmetry=a1' + MO Center= -2.9D-16, -1.6D-16, 3.5D-10, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.707710 4 O s 72 0.707710 5 O s + 57 0.707708 4 O s 72 0.707708 5 O s - Vector 7 Occ=2.000000D+00 E=-1.925065D+01 Symmetry=a2" - MO Center= 7.3D-19, 6.0D-19, -8.3D-17, r^2= 8.8D+00 + Vector 7 Occ=2.000000D+00 E=-1.925068D+01 Symmetry=a2" + MO Center= -1.3D-21, -1.1D-21, -3.5D-10, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.707511 4 O s 72 -0.707511 5 O s + 57 0.707509 4 O s 72 -0.707509 5 O s - Vector 8 Occ=2.000000D+00 E=-1.923934D+01 Symmetry=a1' - MO Center= -2.6D-10, -3.0D-10, -1.1D-15, r^2= 8.9D+00 + Vector 8 Occ=2.000000D+00 E=-1.923933D+01 Symmetry=a1' + MO Center= 3.6D-10, -4.0D-10, 2.9D-20, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.577752 9 O s 147 0.577752 10 O s - 162 0.577752 11 O s + 132 0.577750 9 O s 147 0.577750 10 O s + 162 0.577750 11 O s - Vector 9 Occ=2.000000D+00 E=-1.923933D+01 Symmetry=e' - MO Center= 1.2D+00, 9.1D-01, -2.3D-22, r^2= 6.7D+00 + Vector 9 Occ=2.000000D+00 E=-1.923931D+01 Symmetry=e' + MO Center= -3.1D-01, -1.5D+00, -6.7D-18, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.815285 9 O s 162 -0.452515 11 O s - 147 -0.362770 10 O s + 162 0.794197 11 O s 147 -0.562827 10 O s + 132 -0.231370 9 O s - Vector 10 Occ=2.000000D+00 E=-1.923933D+01 Symmetry=e' - MO Center= -1.2D+00, -9.1D-01, -8.6D-23, r^2= 6.7D+00 + Vector 10 Occ=2.000000D+00 E=-1.923931D+01 Symmetry=e' + MO Center= 3.1D-01, 1.5D+00, 3.4D-20, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 0.731965 10 O s 162 -0.680150 11 O s - 132 -0.051814 9 O s + 132 0.783479 9 O s 147 -0.592111 10 O s + 162 -0.191367 11 O s - Vector 11 Occ=2.000000D+00 E=-1.034782D+01 Symmetry=a1' - MO Center= 3.3D-20, -1.3D-20, 8.2D-16, r^2= 3.3D+00 + Vector 11 Occ=2.000000D+00 E=-1.034784D+01 Symmetry=a1' + MO Center= 3.6D-20, 8.0D-21, -6.5D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.708763 2 C s 42 0.708763 3 C s - 29 -0.038694 2 C s 44 -0.038694 3 C s - 26 0.027643 1 Fe dzz + 27 0.708764 2 C s 42 0.708764 3 C s + 29 -0.038710 2 C s 44 -0.038710 3 C s + 26 0.027658 1 Fe dzz - Vector 12 Occ=2.000000D+00 E=-1.034778D+01 Symmetry=a2" - MO Center= -7.0D-21, -1.1D-20, -5.2D-16, r^2= 3.3D+00 + Vector 12 Occ=2.000000D+00 E=-1.034779D+01 Symmetry=a2" + MO Center= -9.0D-19, 6.1D-19, 5.4D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.708394 2 C s 42 -0.708394 3 C s + 27 0.708395 2 C s 42 -0.708395 3 C s - Vector 13 Occ=2.000000D+00 E=-1.033627D+01 Symmetry=a1' - MO Center= -4.4D-17, -1.4D-16, 1.9D-20, r^2= 3.4D+00 + Vector 13 Occ=2.000000D+00 E=-1.033625D+01 Symmetry=a1' + MO Center= 4.5D-16, -3.8D-17, 3.8D-17, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.578588 6 C s 102 0.578588 7 C s - 117 0.578588 8 C s 4 0.030448 1 Fe s + 117 0.578588 8 C s 4 0.030472 1 Fe s - Vector 14 Occ=2.000000D+00 E=-1.033624D+01 Symmetry=e' - MO Center= 9.1D-01, 6.5D-02, -4.5D-18, r^2= 2.5D+00 + Vector 14 Occ=2.000000D+00 E=-1.033622D+01 Symmetry=e' + MO Center= -8.9D-01, 2.2D-01, 3.0D-21, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.766282 6 C s 117 -0.630819 8 C s - 102 -0.135463 7 C s + 102 0.817882 7 C s 117 -0.415053 8 C s + 87 -0.402829 6 C s - Vector 15 Occ=2.000000D+00 E=-1.033624D+01 Symmetry=e' - MO Center= -9.1D-01, -6.5D-02, -1.7D-18, r^2= 2.5D+00 + Vector 15 Occ=2.000000D+00 E=-1.033622D+01 Symmetry=e' + MO Center= 8.9D-01, -2.2D-01, 1.0D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.806617 7 C s 117 -0.520622 8 C s - 87 -0.285994 6 C s + 87 0.711835 6 C s 117 -0.704778 8 C s - Vector 16 Occ=2.000000D+00 E=-3.497773D+00 Symmetry=a1' - MO Center= 1.9D-17, 6.5D-17, -2.3D-17, r^2= 2.2D-01 + Vector 16 Occ=2.000000D+00 E=-3.497782D+00 Symmetry=a1' + MO Center= 2.0D-17, 1.9D-18, -8.3D-18, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.136438 1 Fe s 2 0.463917 1 Fe s - 1 -0.126118 1 Fe s 4 -0.059081 1 Fe s - 5 0.036847 1 Fe s + 3 1.136417 1 Fe s 2 0.463914 1 Fe s + 1 -0.126118 1 Fe s 4 -0.059220 1 Fe s + 5 0.036965 1 Fe s - Vector 17 Occ=2.000000D+00 E=-2.289242D+00 Symmetry=a2" - MO Center= 5.8D-17, 3.5D-17, -3.3D-17, r^2= 2.5D-01 + Vector 17 Occ=2.000000D+00 E=-2.289231D+00 Symmetry=a2" + MO Center= 2.8D-19, 3.1D-19, 9.8D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.074557 1 Fe pz 8 -0.404740 1 Fe pz - 14 0.060387 1 Fe pz 29 -0.039421 2 C s - 44 0.039421 3 C s + 11 1.074555 1 Fe pz 8 -0.404740 1 Fe pz + 14 0.060333 1 Fe pz 29 -0.039386 2 C s + 44 0.039386 3 C s - Vector 18 Occ=2.000000D+00 E=-2.260077D+00 Symmetry=e' - MO Center= 2.4D-03, 8.6D-04, 4.1D-20, r^2= 2.5D-01 + Vector 18 Occ=2.000000D+00 E=-2.260058D+00 Symmetry=e' + MO Center= -5.6D-04, -2.5D-03, -5.4D-20, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.908738 1 Fe py 9 0.573700 1 Fe px - 7 -0.342184 1 Fe py 6 -0.216026 1 Fe px - 22 0.039338 1 Fe dxy 89 -0.037522 6 C s - 13 0.028578 1 Fe py 119 0.026105 8 C s + 10 0.940278 1 Fe py 9 -0.520402 1 Fe px + 7 -0.354061 1 Fe py 6 0.195957 1 Fe px + 119 0.037318 8 C s 13 0.029553 1 Fe py + 104 -0.026695 7 C s - Vector 19 Occ=2.000000D+00 E=-2.260077D+00 Symmetry=e' - MO Center= -2.4D-03, -8.6D-04, -2.7D-17, r^2= 2.5D-01 + Vector 19 Occ=2.000000D+00 E=-2.260058D+00 Symmetry=e' + MO Center= 5.6D-04, 2.5D-03, 3.6D-20, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.908738 1 Fe px 10 -0.573700 1 Fe py - 6 -0.342184 1 Fe px 7 0.216026 1 Fe py - 104 0.036735 7 C s 12 0.028578 1 Fe px - 119 -0.028255 8 C s + 9 0.940278 1 Fe px 10 0.520402 1 Fe py + 6 -0.354061 1 Fe px 7 -0.195957 1 Fe py + 22 0.038730 1 Fe dxy 89 -0.036958 6 C s + 12 0.029553 1 Fe px 104 0.027679 7 C s - Vector 20 Occ=2.000000D+00 E=-1.169272D+00 Symmetry=a1' - MO Center= -2.3D-18, -1.0D-19, -3.5D-16, r^2= 7.3D+00 + Vector 20 Occ=2.000000D+00 E=-1.169281D+00 Symmetry=a1' + MO Center= -2.3D-15, -3.7D-15, -2.7D-12, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 0.323598 4 O s 73 0.323598 5 O s - 59 -0.201251 4 O s 74 -0.201251 5 O s - 28 -0.165310 2 C s 43 -0.165310 3 C s + 58 0.323571 4 O s 73 0.323571 5 O s + 59 -0.201330 4 O s 74 -0.201330 5 O s + 28 -0.165313 2 C s 43 -0.165313 3 C s 32 -0.163751 2 C pz 47 0.163751 3 C pz 57 -0.150439 4 O s 72 -0.150439 5 O s - Vector 21 Occ=2.000000D+00 E=-1.169102D+00 Symmetry=a2" - MO Center= 2.1D-16, -4.7D-16, -1.0D-15, r^2= 7.3D+00 + Vector 21 Occ=2.000000D+00 E=-1.169111D+00 Symmetry=a2" + MO Center= 2.7D-16, 1.7D-16, 2.8D-12, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 0.326844 4 O s 73 -0.326844 5 O s - 59 -0.191337 4 O s 74 0.191337 5 O s - 28 -0.167215 2 C s 43 0.167215 3 C s + 58 0.326824 4 O s 73 -0.326824 5 O s + 59 -0.191396 4 O s 74 0.191396 5 O s + 28 -0.167213 2 C s 43 0.167213 3 C s 32 -0.164308 2 C pz 47 -0.164308 3 C pz - 57 -0.150642 4 O s 72 0.150642 5 O s + 57 -0.150643 4 O s 72 0.150643 5 O s - Vector 22 Occ=2.000000D+00 E=-1.157561D+00 Symmetry=a1' - MO Center= 1.7D-11, 3.6D-12, 2.8D-15, r^2= 7.4D+00 + Vector 22 Occ=2.000000D+00 E=-1.157592D+00 Symmetry=a1' + MO Center= -1.2D-12, -9.5D-12, -4.1D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 0.266362 9 O s 148 0.266362 10 O s - 163 0.266362 11 O s 134 -0.153043 9 O s - 149 -0.153043 10 O s 164 -0.153043 11 O s - 88 -0.133595 6 C s 103 -0.133595 7 C s - 118 -0.133595 8 C s 105 0.128447 7 C px + 133 0.266331 9 O s 148 0.266331 10 O s + 163 0.266331 11 O s 134 -0.153029 9 O s + 149 -0.153029 10 O s 164 -0.153029 11 O s + 88 -0.133580 6 C s 103 -0.133580 7 C s + 118 -0.133580 8 C s 105 0.128448 7 C px - Vector 23 Occ=2.000000D+00 E=-1.157497D+00 Symmetry=e' - MO Center= -6.4D-01, -1.2D+00, -1.9D-19, r^2= 5.7D+00 + Vector 23 Occ=2.000000D+00 E=-1.157529D+00 Symmetry=e' + MO Center= -1.3D+00, -8.1D-02, 1.6D-19, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.348456 11 O s 148 -0.295923 10 O s - 164 -0.216084 11 O s 149 0.183507 10 O s - 118 -0.178079 8 C s 121 0.170428 8 C py - 162 -0.161836 11 O s 103 0.151232 7 C s - 166 -0.146779 11 O py 105 -0.144766 7 C px + 148 0.370788 10 O s 163 -0.237776 11 O s + 149 -0.229911 10 O s 103 -0.189492 7 C s + 105 0.181345 7 C px 147 -0.172213 10 O s + 150 -0.156210 10 O px 164 0.147436 11 O s + 133 -0.133012 9 O s 118 0.121516 8 C s - Vector 24 Occ=2.000000D+00 E=-1.157497D+00 Symmetry=e' - MO Center= 6.4D-01, 1.2D+00, 3.6D-19, r^2= 5.7D+00 + Vector 24 Occ=2.000000D+00 E=-1.157529D+00 Symmetry=e' + MO Center= 1.3D+00, 8.1D-02, 2.2D-19, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 0.372032 9 O s 134 -0.230704 9 O s - 148 -0.231511 10 O s 88 -0.190128 6 C s - 132 -0.172786 9 O s 149 0.143564 10 O s - 163 -0.140522 11 O s 90 -0.133133 6 C px - 91 -0.133213 6 C py 103 0.118314 7 C s + 133 0.351354 9 O s 163 -0.290869 11 O s + 134 -0.217861 9 O s 88 -0.179560 6 C s + 164 0.180357 11 O s 132 -0.163187 9 O s + 118 0.148649 8 C s 121 -0.142179 8 C py + 162 0.135095 11 O s 90 -0.125886 6 C px - Vector 25 Occ=2.000000D+00 E=-6.369283D-01 Symmetry=a1' - MO Center= -8.9D-17, 1.1D-17, -1.2D-15, r^2= 5.0D+00 + Vector 25 Occ=2.000000D+00 E=-6.369200D-01 Symmetry=a1' + MO Center= -7.7D-17, -1.2D-16, 6.9D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.253858 1 Fe s 28 0.224274 2 C s - 43 0.224274 3 C s 29 0.201926 2 C s - 44 0.201926 3 C s 59 -0.156210 4 O s - 74 -0.156210 5 O s 88 0.145578 6 C s - 103 0.145578 7 C s 118 0.145578 8 C s + 3 0.253832 1 Fe s 28 0.224352 2 C s + 43 0.224352 3 C s 29 0.201942 2 C s + 44 0.201942 3 C s 59 -0.156303 4 O s + 74 -0.156303 5 O s 88 0.145538 6 C s + 103 0.145538 7 C s 118 0.145538 8 C s - Vector 26 Occ=2.000000D+00 E=-5.952473D-01 Symmetry=a2" - MO Center= 4.8D-15, -6.5D-15, 2.9D-13, r^2= 8.3D+00 + Vector 26 Occ=2.000000D+00 E=-5.952462D-01 Symmetry=a2" + MO Center= 2.0D-18, 3.0D-18, 8.8D-17, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.330235 4 O pz 77 0.330235 5 O pz - 28 -0.266858 2 C s 43 0.266858 3 C s - 59 0.255027 4 O s 74 -0.255027 5 O s - 58 -0.202487 4 O s 73 0.202487 5 O s - 29 -0.167617 2 C s 44 0.167617 3 C s + 62 0.330216 4 O pz 77 0.330216 5 O pz + 28 -0.266868 2 C s 43 0.266868 3 C s + 59 0.255176 4 O s 74 -0.255176 5 O s + 58 -0.202455 4 O s 73 0.202455 5 O s + 29 -0.167604 2 C s 44 0.167604 3 C s - Vector 27 Occ=2.000000D+00 E=-5.855569D-01 Symmetry=e' - MO Center= 1.3D+00, 1.2D-01, -1.5D-18, r^2= 6.6D+00 + Vector 27 Occ=2.000000D+00 E=-5.854777D-01 Symmetry=e' + MO Center= -1.2D+00, 5.3D-01, 4.8D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.294727 6 C s 166 -0.279784 11 O py - 134 -0.256227 9 O s 135 -0.252733 9 O px - 136 -0.252228 9 O py 118 -0.239238 8 C s - 133 0.218978 9 O s 164 0.207987 11 O s - 163 -0.177750 11 O s 16 -0.171473 1 Fe dxy + 150 0.365362 10 O px 103 0.312451 7 C s + 149 -0.272047 10 O s 148 0.231973 10 O s + 88 -0.176476 6 C s 104 0.163755 7 C s + 166 -0.159257 11 O py 134 0.153655 9 O s + 136 0.151691 9 O py 135 0.150459 9 O px - Vector 28 Occ=2.000000D+00 E=-5.855569D-01 Symmetry=e' - MO Center= -1.3D+00, -1.2D-01, 1.9D-13, r^2= 6.6D+00 + Vector 28 Occ=2.000000D+00 E=-5.854777D-01 Symmetry=e' + MO Center= 1.2D+00, -5.3D-01, -1.5D-18, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 0.360808 10 O px 103 0.308285 7 C s - 149 -0.268014 10 O s 166 -0.236823 11 O py - 148 0.229051 10 O s 118 -0.202197 8 C s - 164 0.175784 11 O s 104 0.161127 7 C s - 163 -0.150229 11 O s 102 -0.134848 7 C s + 166 0.329984 11 O py 118 0.282282 8 C s + 88 -0.258900 6 C s 164 -0.245779 11 O s + 134 0.225420 9 O s 135 0.222055 9 O px + 136 0.221215 9 O py 163 0.209575 11 O s + 133 -0.192215 9 O s 16 0.150609 1 Fe dxy - Vector 29 Occ=2.000000D+00 E=-5.821889D-01 Symmetry=a1' - MO Center= 8.6D-14, -4.4D-14, -3.0D-13, r^2= 8.7D+00 + Vector 29 Occ=2.000000D+00 E=-5.821429D-01 Symmetry=a1' + MO Center= -1.1D-12, 2.1D-13, 2.5D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.245090 4 O pz 77 -0.245090 5 O pz - 150 0.203096 10 O px 166 0.203096 11 O py - 59 0.178057 4 O s 74 0.178057 5 O s - 29 -0.171096 2 C s 44 -0.171096 3 C s - 88 0.164084 6 C s 103 0.164084 7 C s + 62 0.245182 4 O pz 77 -0.245182 5 O pz + 150 0.202948 10 O px 166 0.202948 11 O py + 59 0.178129 4 O s 74 0.178129 5 O s + 29 -0.170923 2 C s 44 -0.170923 3 C s + 88 0.164165 6 C s 103 0.164165 7 C s - Vector 30 Occ=2.000000D+00 E=-5.267280D-01 Symmetry=a1' - MO Center= 1.2D-14, 9.8D-15, 5.0D-14, r^2= 7.7D+00 + Vector 30 Occ=2.000000D+00 E=-5.267033D-01 Symmetry=a1' + MO Center= -1.6D-14, 2.8D-14, 4.4D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.301803 4 O pz 77 -0.301803 5 O pz - 32 -0.257853 2 C pz 47 0.257853 3 C pz - 150 -0.205653 10 O px 166 -0.205653 11 O py - 3 0.194872 1 Fe s 135 0.150549 9 O px - 136 0.150549 9 O py 105 0.143895 7 C px + 62 0.301736 4 O pz 77 -0.301736 5 O pz + 32 -0.257888 2 C pz 47 0.257888 3 C pz + 150 -0.205684 10 O px 166 -0.205684 11 O py + 3 0.194714 1 Fe s 135 0.150571 9 O px + 136 0.150571 9 O py 105 0.143822 7 C px - Vector 31 Occ=2.000000D+00 E=-5.013347D-01 Symmetry=e" - MO Center= -2.6D-01, -2.7D-01, -2.0D-13, r^2= 6.8D+00 + Vector 31 Occ=2.000000D+00 E=-5.013332D-01 Symmetry=e" + MO Center= 1.9D-01, 3.2D-01, -4.2D-15, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.238025 4 O py 76 -0.238025 5 O py - 60 -0.231019 4 O px 75 0.231019 5 O px - 19 -0.222005 1 Fe dyz 167 -0.219205 11 O pz - 17 0.215471 1 Fe dxz 152 0.215457 10 O pz - 31 0.177462 2 C py 46 -0.177462 3 C py + 60 -0.262548 4 O px 75 0.262548 5 O px + 137 -0.248656 9 O pz 17 0.244748 1 Fe dxz + 61 -0.203084 4 O py 76 0.203084 5 O py + 92 -0.198238 6 C pz 30 -0.195706 2 C px + 45 0.195706 3 C px 19 0.189316 1 Fe dyz - Vector 32 Occ=2.000000D+00 E=-5.013347D-01 Symmetry=e" - MO Center= 2.6D-01, 2.7D-01, -1.4D-13, r^2= 6.8D+00 + Vector 32 Occ=2.000000D+00 E=-5.013332D-01 Symmetry=e" + MO Center= -1.9D-01, -3.2D-01, -8.1D-16, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.250952 9 O pz 60 0.238025 4 O px - 75 -0.238025 5 O px 61 0.231019 4 O py - 76 -0.231019 5 O py 17 -0.222005 1 Fe dxz - 19 -0.215471 1 Fe dyz 92 0.200073 6 C pz - 30 0.177462 2 C px 45 -0.177462 3 C px + 61 -0.262548 4 O py 76 0.262548 5 O py + 19 0.244748 1 Fe dyz 167 0.231220 11 O pz + 60 0.203084 4 O px 75 -0.203084 5 O px + 152 -0.199465 10 O pz 31 -0.195706 2 C py + 46 0.195706 3 C py 17 -0.189316 1 Fe dxz - Vector 33 Occ=2.000000D+00 E=-4.947805D-01 Symmetry=e' - MO Center= 6.5D-02, -2.0D-01, -6.3D-14, r^2= 7.0D+00 + Vector 33 Occ=2.000000D+00 E=-4.947774D-01 Symmetry=e' + MO Center= 1.1D-01, -1.8D-01, 2.6D-17, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.353032 4 O py 76 0.353032 5 O py - 31 0.244495 2 C py 46 0.244495 3 C py - 166 0.192713 11 O py 121 -0.190063 8 C py - 64 0.129657 4 O py 79 0.129657 5 O py - 136 0.115545 9 O py 13 0.111509 1 Fe py + 61 0.360853 4 O py 76 0.360853 5 O py + 31 0.249857 2 C py 46 0.249857 3 C py + 166 0.192733 11 O py 121 -0.186348 8 C py + 64 0.132522 4 O py 79 0.132522 5 O py + 136 0.125999 9 O py 13 0.113675 1 Fe py - Vector 34 Occ=2.000000D+00 E=-4.947805D-01 Symmetry=e' - MO Center= -6.5D-02, 2.0D-01, 1.6D-13, r^2= 7.0D+00 + Vector 34 Occ=2.000000D+00 E=-4.947774D-01 Symmetry=e' + MO Center= -1.1D-01, 1.8D-01, -6.0D-17, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.353032 4 O px 75 0.353032 5 O px - 30 0.244495 2 C px 45 0.244495 3 C px - 150 0.177501 10 O px 105 -0.161054 7 C px - 135 0.145968 9 O px 91 -0.137113 6 C py - 16 -0.134871 1 Fe dxy 63 0.129657 4 O px + 60 0.360853 4 O px 75 0.360853 5 O px + 30 0.249857 2 C px 45 0.249857 3 C px + 150 0.185079 10 O px 105 -0.171681 7 C px + 135 0.141308 9 O px 63 0.132522 4 O px + 78 0.132522 5 O px 91 -0.131024 6 C py - Vector 35 Occ=2.000000D+00 E=-4.937816D-01 Symmetry=a2" - MO Center= -9.2D-14, 3.6D-14, -3.8D-14, r^2= 6.7D+00 + Vector 35 Occ=2.000000D+00 E=-4.937618D-01 Symmetry=a2" + MO Center= 6.1D-16, 6.0D-15, -6.1D-14, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.259814 9 O pz 152 0.259814 10 O pz - 167 0.259814 11 O pz 32 -0.221353 2 C pz - 47 -0.221353 3 C pz 62 0.213098 4 O pz - 77 0.213098 5 O pz 92 0.193556 6 C pz - 107 0.193556 7 C pz 122 0.193556 8 C pz + 137 0.259763 9 O pz 152 0.259763 10 O pz + 167 0.259763 11 O pz 32 -0.221495 2 C pz + 47 -0.221495 3 C pz 62 0.213187 4 O pz + 77 0.213187 5 O pz 92 0.193475 6 C pz + 107 0.193475 7 C pz 122 0.193475 8 C pz - Vector 36 Occ=2.000000D+00 E=-4.788269D-01 Symmetry=e' - MO Center= -2.1D-01, -1.1D+00, -4.2D-16, r^2= 6.0D+00 + Vector 36 Occ=2.000000D+00 E=-4.788626D-01 Symmetry=e' + MO Center= 1.0D+00, 3.4D-01, 7.1D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.450540 11 O px 151 0.328723 10 O py - 16 0.293440 1 Fe dxy 120 0.293214 8 C px - 106 0.190614 7 C py 168 0.172399 11 O px - 136 -0.152370 9 O py 90 0.136273 6 C px - 105 0.130419 7 C px 154 0.124623 10 O py + 136 -0.339433 9 O py 135 0.312802 9 O px + 165 0.298466 11 O px 90 0.236185 6 C px + 120 0.230683 8 C px 91 -0.202025 6 C py + 15 -0.149067 1 Fe dxx 18 0.149067 1 Fe dyy + 166 0.141685 11 O py 139 -0.129048 9 O py - Vector 37 Occ=2.000000D+00 E=-4.788269D-01 Symmetry=e' - MO Center= 2.1D-01, 1.1D+00, 5.2D-16, r^2= 6.0D+00 + Vector 37 Occ=2.000000D+00 E=-4.788626D-01 Symmetry=e' + MO Center= -1.0D+00, -3.4D-01, 5.6D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 135 0.337531 9 O px 151 -0.319289 10 O py - 136 -0.304032 9 O py 106 -0.242852 7 C py - 91 -0.236998 6 C py 90 0.193994 6 C px - 15 -0.146720 1 Fe dxx 18 0.146720 1 Fe dyy - 150 -0.143562 10 O px 138 0.127876 9 O px + 151 0.444521 10 O py 165 0.347710 11 O px + 16 0.298135 1 Fe dxy 106 0.286745 7 C py + 120 0.205202 8 C px 154 0.170108 10 O py + 135 -0.133408 9 O px 168 0.132107 11 O px + 121 0.129563 8 C py 91 0.124060 6 C py - Vector 38 Occ=2.000000D+00 E=-4.709119D-01 Symmetry=a2' - MO Center= -7.7D-14, 1.2D-13, 8.5D-29, r^2= 7.9D+00 + Vector 38 Occ=2.000000D+00 E=-4.709524D-01 Symmetry=a2' + MO Center= 1.8D-13, -3.8D-14, 1.9D-16, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 0.353947 10 O py 165 -0.353947 11 O px - 135 0.259107 9 O px 136 -0.259107 9 O py - 106 0.216469 7 C py 120 -0.216469 8 C px - 90 0.158466 6 C px 91 -0.158466 6 C py - 154 0.133490 10 O py 168 -0.133490 11 O px + 151 0.353917 10 O py 165 -0.353917 11 O px + 135 0.259086 9 O px 136 -0.259086 9 O py + 106 0.216491 7 C py 120 -0.216491 8 C px + 90 0.158482 6 C px 91 -0.158482 6 C py + 154 0.133528 10 O py 168 -0.133528 11 O px - Vector 39 Occ=2.000000D+00 E=-4.705338D-01 Symmetry=a1' - MO Center= 5.1D-17, -3.5D-18, 7.5D-16, r^2= 3.5D+00 + Vector 39 Occ=2.000000D+00 E=-4.704977D-01 Symmetry=a1' + MO Center= -2.3D-16, 6.1D-15, 1.4D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.456813 1 Fe dzz 15 -0.230929 1 Fe dxx - 18 -0.230929 1 Fe dyy 105 0.218969 7 C px - 121 0.218969 8 C py 32 0.207139 2 C pz - 47 -0.207139 3 C pz 150 -0.167815 10 O px - 166 -0.167815 11 O py 90 -0.160296 6 C px + 20 0.456707 1 Fe dzz 15 -0.230832 1 Fe dxx + 18 -0.230832 1 Fe dyy 105 0.219037 7 C px + 121 0.219037 8 C py 32 0.207061 2 C pz + 47 -0.207061 3 C pz 150 -0.167889 10 O px + 166 -0.167889 11 O py 90 -0.160347 6 C px - Vector 40 Occ=2.000000D+00 E=-4.689732D-01 Symmetry=e" - MO Center= -8.8D-01, 1.9D-01, 2.5D-14, r^2= 7.2D+00 + Vector 40 Occ=2.000000D+00 E=-4.689598D-01 Symmetry=e" + MO Center= -8.2D-01, 3.7D-01, -3.1D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 152 0.428862 10 O pz 60 0.257802 4 O px - 75 -0.257802 5 O px 107 0.258976 7 C pz - 167 -0.223057 11 O pz 137 -0.205805 9 O pz - 155 0.163438 10 O pz 30 0.141077 2 C px - 45 -0.141077 3 C px 122 -0.134697 8 C pz + 152 0.427876 10 O pz 60 0.263981 4 O px + 75 -0.263981 5 O px 107 0.258302 7 C pz + 137 -0.243937 9 O pz 167 -0.183939 11 O pz + 155 0.162891 10 O pz 92 -0.147261 6 C pz + 30 0.144394 2 C px 45 -0.144394 3 C px - Vector 41 Occ=2.000000D+00 E=-4.689732D-01 Symmetry=e" - MO Center= 8.8D-01, -1.9D-01, 2.5D-14, r^2= 7.2D+00 + Vector 41 Occ=2.000000D+00 E=-4.689598D-01 Symmetry=e" + MO Center= 8.2D-01, -3.7D-01, 2.2D-16, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.376386 9 O pz 167 -0.366425 11 O pz - 61 -0.257802 4 O py 76 0.257802 5 O py - 92 0.227287 6 C pz 122 -0.221272 8 C pz - 140 0.143440 9 O pz 31 -0.141077 2 C py - 46 0.141077 3 C py 170 -0.139644 11 O pz + 167 -0.387871 11 O pz 137 0.353232 9 O pz + 61 -0.263981 4 O py 76 0.263981 5 O py + 122 -0.234152 8 C pz 92 0.213240 6 C pz + 170 -0.147662 11 O pz 31 -0.144394 2 C py + 46 0.144394 3 C py 140 0.134474 9 O pz - Vector 42 Occ=2.000000D+00 E=-4.548884D-01 Symmetry=e' - MO Center= -1.1D-01, 4.2D-01, 5.8D-15, r^2= 5.2D+00 + Vector 42 Occ=2.000000D+00 E=-4.548681D-01 Symmetry=e' + MO Center= 7.2D-02, -4.3D-01, 2.0D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.416822 1 Fe dxy 105 0.281407 7 C px - 60 0.244778 4 O px 75 0.244778 5 O px - 91 0.231327 6 C py 150 -0.228755 10 O px - 135 -0.200566 9 O px 90 0.190574 6 C px - 88 -0.159362 6 C s 103 0.159722 7 C s + 121 0.333710 8 C py 166 -0.243043 11 O py + 61 0.240872 4 O py 76 0.240872 5 O py + 16 0.220330 1 Fe dxy 15 0.214347 1 Fe dxx + 18 -0.214347 1 Fe dyy 105 -0.193044 7 C px + 118 0.183996 8 C s 136 -0.162586 9 O py - Vector 43 Occ=2.000000D+00 E=-4.548884D-01 Symmetry=e' - MO Center= 1.1D-01, -4.2D-01, -2.0D-16, r^2= 5.2D+00 + Vector 43 Occ=2.000000D+00 E=-4.548681D-01 Symmetry=e' + MO Center= -7.2D-02, 4.3D-01, 1.0D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 0.333090 8 C py 61 0.244778 4 O py - 76 0.244778 5 O py 166 -0.244795 11 O py - 16 0.241739 1 Fe dxy 15 0.208411 1 Fe dxx - 18 -0.208411 1 Fe dyy 118 0.184223 8 C s - 105 -0.178885 7 C px 136 -0.168486 9 O py + 16 0.428695 1 Fe dxy 105 0.272210 7 C px + 60 0.240872 4 O px 75 0.240872 5 O px + 91 0.235565 6 C py 150 -0.223876 10 O px + 135 -0.200921 9 O px 90 0.198562 6 C px + 88 -0.163843 6 C s 103 0.154848 7 C s - Vector 44 Occ=2.000000D+00 E=-4.379476D-01 Symmetry=a2" - MO Center= -1.1D-15, -1.1D-15, 2.9D-16, r^2= 5.9D+00 + Vector 44 Occ=2.000000D+00 E=-4.379496D-01 Symmetry=a2" + MO Center= 9.9D-15, -3.7D-16, 3.4D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.297644 2 C pz 47 0.297644 3 C pz - 137 0.260400 9 O pz 152 0.260400 10 O pz - 167 0.260400 11 O pz 14 -0.217732 1 Fe pz - 62 -0.206050 4 O pz 77 -0.206050 5 O pz - 28 -0.177527 2 C s 43 0.177527 3 C s + 32 0.297544 2 C pz 47 0.297544 3 C pz + 137 0.260575 9 O pz 152 0.260575 10 O pz + 167 0.260575 11 O pz 14 -0.217883 1 Fe pz + 62 -0.205977 4 O pz 77 -0.205977 5 O pz + 28 -0.177460 2 C s 43 0.177460 3 C s - Vector 45 Occ=2.000000D+00 E=-3.168791D-01 Symmetry=e" - MO Center= 1.1D-01, -6.6D-02, -9.1D-15, r^2= 2.4D+00 + Vector 45 Occ=2.000000D+00 E=-3.169118D-01 Symmetry=e" + MO Center= 1.0D-01, 8.6D-02, 4.3D-13, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.382903 1 Fe dyz 25 -0.403550 1 Fe dyz - 61 0.187708 4 O py 76 -0.187708 5 O py - 17 0.184102 1 Fe dxz 167 -0.171415 11 O pz - 137 0.147449 9 O pz 31 -0.092161 2 C py - 46 0.092161 3 C py 170 -0.091280 11 O pz + 19 1.024931 1 Fe dyz 17 0.946452 1 Fe dxz + 25 -0.299333 1 Fe dyz 23 -0.276414 1 Fe dxz + 137 0.185577 9 O pz 61 0.139112 4 O py + 76 -0.139112 5 O py 60 0.128460 4 O px + 75 -0.128460 5 O px 167 -0.099187 11 O pz - Vector 46 Occ=2.000000D+00 E=-3.168791D-01 Symmetry=e" - MO Center= -1.1D-01, 6.6D-02, -4.6D-16, r^2= 2.4D+00 + Vector 46 Occ=2.000000D+00 E=-3.169118D-01 Symmetry=e" + MO Center= -1.0D-01, -8.6D-02, -1.3D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.382903 1 Fe dxz 23 -0.403550 1 Fe dxz - 60 0.187708 4 O px 75 -0.187708 5 O px - 19 -0.184102 1 Fe dyz 152 -0.184096 10 O pz - 137 0.112803 9 O pz 155 -0.098034 10 O pz - 30 -0.092161 2 C px 45 0.092161 3 C px + 17 1.024931 1 Fe dxz 19 -0.946452 1 Fe dyz + 23 -0.299333 1 Fe dxz 25 0.276414 1 Fe dyz + 152 -0.164409 10 O pz 167 0.157021 11 O pz + 60 0.139112 4 O px 75 -0.139112 5 O px + 61 -0.128460 4 O py 76 0.128460 5 O py - Vector 47 Occ=2.000000D+00 E=-2.587363D-01 Symmetry=e' - MO Center= 1.7D-01, 3.3D-01, -8.6D-18, r^2= 2.7D+00 + Vector 47 Occ=2.000000D+00 E=-2.587948D-01 Symmetry=e' + MO Center= 3.1D-01, 2.1D-01, -4.2D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.597050 1 Fe dxx 18 -0.597050 1 Fe dyy - 13 0.306897 1 Fe py 12 -0.227100 1 Fe px - 16 0.178438 1 Fe dxy 135 0.176384 9 O px - 136 -0.160031 9 O py 151 -0.128775 10 O py - 90 -0.122221 6 C px 10 0.106112 1 Fe py + 15 0.600821 1 Fe dxx 18 -0.600821 1 Fe dyy + 12 -0.295341 1 Fe px 13 0.242120 1 Fe py + 136 -0.174658 9 O py 135 0.163760 9 O px + 91 0.120125 6 C py 16 -0.118990 1 Fe dxy + 165 0.118948 11 O px 90 -0.109164 6 C px - Vector 48 Occ=2.000000D+00 E=-2.587363D-01 Symmetry=e' - MO Center= -1.7D-01, -3.3D-01, -1.1D-16, r^2= 2.7D+00 + Vector 48 Occ=2.000000D+00 E=-2.587948D-01 Symmetry=e' + MO Center= -3.1D-01, -2.1D-01, -4.4D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.194100 1 Fe dxy 12 0.306897 1 Fe px - 13 0.227100 1 Fe py 165 -0.223582 11 O px - 151 -0.194429 10 O py 22 -0.172535 1 Fe dxy - 120 0.153962 8 C px 106 0.135902 7 C py - 168 -0.119095 11 O px 9 0.106112 1 Fe px + 16 1.201643 1 Fe dxy 13 0.295341 1 Fe py + 12 0.242120 1 Fe px 151 -0.219964 10 O py + 165 -0.200530 11 O px 22 -0.173413 1 Fe dxy + 106 0.151771 7 C py 120 0.139738 8 C px + 154 -0.116696 10 O py 168 -0.104348 11 O px - Vector 49 Occ=0.000000D+00 E=-5.758207D-02 Symmetry=e" - MO Center= 8.4D-02, 3.9D-01, -3.4D-16, r^2= 4.5D+00 + Vector 49 Occ=0.000000D+00 E=-5.757733D-02 Symmetry=e" + MO Center= 1.3D-01, 3.8D-01, -1.5D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.843692 1 Fe dxz 19 0.459054 1 Fe dyz - 92 0.298800 6 C pz 30 0.247457 2 C px - 45 -0.247457 3 C px 137 -0.243847 9 O pz - 95 0.234458 6 C pz 107 -0.225801 7 C pz - 60 -0.196915 4 O px 75 0.196915 5 O px + 17 0.815239 1 Fe dxz 19 0.507927 1 Fe dyz + 92 0.303696 6 C pz 137 -0.247764 9 O pz + 30 0.239026 2 C px 45 -0.239026 3 C px + 95 0.237480 6 C pz 107 -0.212933 7 C pz + 140 -0.191778 9 O pz 60 -0.190213 4 O px - Vector 50 Occ=0.000000D+00 E=-5.758207D-02 Symmetry=e" - MO Center= -8.4D-02, -3.9D-01, 7.5D-15, r^2= 4.5D+00 + Vector 50 Occ=0.000000D+00 E=-5.757733D-02 Symmetry=e" + MO Center= -1.3D-01, -3.8D-01, 7.2D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.843692 1 Fe dyz 17 -0.459054 1 Fe dxz - 122 -0.302879 8 C pz 31 0.247457 2 C py - 46 -0.247457 3 C py 167 0.247176 11 O pz - 125 -0.237659 8 C pz 107 0.214658 7 C pz - 61 -0.196915 4 O py 76 0.196915 5 O py + 19 0.815239 1 Fe dyz 17 -0.507927 1 Fe dxz + 122 -0.298276 8 C pz 167 0.243342 11 O pz + 31 0.239026 2 C py 46 -0.239026 3 C py + 125 -0.233242 8 C pz 107 0.227741 7 C pz + 61 -0.190213 4 O py 76 0.190213 5 O py - Vector 51 Occ=0.000000D+00 E=-4.772018D-02 Symmetry=e' - MO Center= -5.0D-02, 1.6D-02, -2.4D-13, r^2= 5.2D+00 + Vector 51 Occ=0.000000D+00 E=-4.772767D-02 Symmetry=e' + MO Center= 2.9D-02, -4.4D-02, -1.1D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.475393 2 C px 45 0.475393 3 C px - 104 0.473269 7 C s 33 0.346228 2 C px - 48 0.346228 3 C px 60 -0.312438 4 O px - 75 -0.312438 5 O px 63 -0.264438 4 O px - 78 -0.264438 5 O px 16 -0.252680 1 Fe dxy + 31 0.486621 2 C py 46 0.486621 3 C py + 119 0.465740 8 C s 34 0.354610 2 C py + 49 0.354610 3 C py 61 -0.319828 4 O py + 76 -0.319828 5 O py 16 -0.307779 1 Fe dxy + 89 -0.298439 6 C s 64 -0.270742 4 O py - Vector 52 Occ=0.000000D+00 E=-4.772018D-02 Symmetry=e' - MO Center= 5.0D-02, -1.6D-02, 3.0D-16, r^2= 5.2D+00 + Vector 52 Occ=0.000000D+00 E=-4.772767D-02 Symmetry=e' + MO Center= -2.9D-02, 4.4D-02, 7.5D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.475393 2 C py 46 0.475393 3 C py - 16 -0.414629 1 Fe dxy 119 0.415476 8 C s - 89 -0.404251 6 C s 34 0.346228 2 C py - 49 0.346228 3 C py 61 -0.312438 4 O py - 76 -0.312438 5 O py 64 -0.264438 4 O py + 30 0.486621 2 C px 45 0.486621 3 C px + 104 0.441199 7 C s 16 -0.376925 1 Fe dxy + 89 -0.365486 6 C s 33 0.354610 2 C px + 48 0.354610 3 C px 60 -0.319828 4 O px + 75 -0.319828 5 O px 63 -0.270742 4 O px - Vector 53 Occ=0.000000D+00 E=-4.205055D-02 Symmetry=a2" - MO Center= 1.0D-16, -1.4D-16, -1.5D-17, r^2= 5.6D+00 + Vector 53 Occ=0.000000D+00 E=-4.210087D-02 Symmetry=a2" + MO Center= 8.6D-15, -1.9D-14, -9.9D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.411689 2 C s 44 -0.411689 3 C s - 92 -0.393431 6 C pz 107 -0.393431 7 C pz - 122 -0.393431 8 C pz 95 -0.306991 6 C pz - 110 -0.306991 7 C pz 125 -0.306991 8 C pz - 14 -0.273183 1 Fe pz 137 0.270893 9 O pz + 29 0.411748 2 C s 44 -0.411748 3 C s + 92 -0.393504 6 C pz 107 -0.393504 7 C pz + 122 -0.393504 8 C pz 95 -0.306790 6 C pz + 110 -0.306790 7 C pz 125 -0.306790 8 C pz + 14 -0.273382 1 Fe pz 137 0.270931 9 O pz - Vector 54 Occ=0.000000D+00 E=-3.738207D-02 Symmetry=a2' - MO Center= 1.2D-13, 3.8D-14, -2.0D-17, r^2= 5.8D+00 + Vector 54 Occ=0.000000D+00 E=-3.734978D-02 Symmetry=a2' + MO Center= -4.8D-14, -8.7D-14, 2.3D-17, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.421011 7 C py 120 -0.421011 8 C px - 109 0.310972 7 C py 123 -0.310972 8 C px - 90 0.308202 6 C px 91 -0.308202 6 C py - 151 -0.272052 10 O py 165 0.272052 11 O px - 154 -0.233489 10 O py 168 0.233489 11 O px + 106 0.420955 7 C py 120 -0.420955 8 C px + 109 0.311089 7 C py 123 -0.311089 8 C px + 90 0.308160 6 C px 91 -0.308160 6 C py + 151 -0.271978 10 O py 165 0.271978 11 O px + 154 -0.233587 10 O py 168 0.233587 11 O px - Vector 55 Occ=0.000000D+00 E=-3.701550D-02 Symmetry=a1' - MO Center= -1.7D-14, 4.8D-15, -3.2D-15, r^2= 2.2D+00 + Vector 55 Occ=0.000000D+00 E=-3.702194D-02 Symmetry=a1' + MO Center= 3.0D-16, 3.3D-15, 1.0D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.868257 1 Fe dzz 15 -0.421048 1 Fe dxx - 18 -0.421048 1 Fe dyy 89 -0.220701 6 C s - 104 -0.220701 7 C s 119 -0.220701 8 C s - 29 0.204521 2 C s 44 0.204521 3 C s - 26 0.193824 1 Fe dzz 59 -0.168724 4 O s + 20 0.868277 1 Fe dzz 15 -0.421126 1 Fe dxx + 18 -0.421126 1 Fe dyy 89 -0.221333 6 C s + 104 -0.221333 7 C s 119 -0.221333 8 C s + 29 0.204441 2 C s 44 0.204441 3 C s + 26 0.193921 1 Fe dzz 59 -0.168744 4 O s - Vector 56 Occ=0.000000D+00 E=-2.758404D-02 Symmetry=e' - MO Center= -3.7D-01, -5.3D-01, -1.0D-17, r^2= 4.2D+00 + Vector 56 Occ=0.000000D+00 E=-2.754364D-02 Symmetry=e' + MO Center= -5.1D-02, -6.4D-01, -1.1D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.922680 1 Fe dxy 120 -0.408143 8 C px - 106 -0.367777 7 C py 123 -0.292174 8 C px - 165 0.282366 11 O px 109 -0.266914 7 C py - 151 0.253243 10 O py 168 0.225496 11 O px - 154 0.202707 10 O py 22 0.170480 1 Fe dxy + 16 0.868297 1 Fe dxy 120 -0.448446 8 C px + 123 -0.315375 8 C px 165 0.312110 11 O px + 106 -0.282174 7 C py 168 0.248706 11 O px + 109 -0.211297 7 C py 151 0.192171 10 O py + 22 0.161416 1 Fe dxy 15 -0.159986 1 Fe dxx - Vector 57 Occ=0.000000D+00 E=-2.758404D-02 Symmetry=e' - MO Center= 3.7D-01, 5.3D-01, -3.7D-14, r^2= 4.2D+00 + Vector 57 Occ=0.000000D+00 E=-2.754364D-02 Symmetry=e' + MO Center= 5.1D-02, 6.4D-01, -3.4D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.461340 1 Fe dxx 18 -0.461340 1 Fe dyy - 91 -0.336789 6 C py 90 0.330552 6 C px - 106 -0.272314 7 C py 136 0.236705 9 O py - 93 0.234392 6 C px 94 -0.229836 6 C py - 135 -0.229422 9 O px 120 0.206964 8 C px + 15 0.434148 1 Fe dxx 18 -0.434148 1 Fe dyy + 106 -0.360221 7 C py 91 -0.326983 6 C py + 16 0.319971 1 Fe dxy 90 0.301364 6 C px + 151 0.255653 10 O py 109 -0.238257 7 C py + 136 0.234383 9 O py 93 0.228071 6 C px - Vector 58 Occ=0.000000D+00 E= 4.679247D-03 Symmetry=e" - MO Center= -4.9D-01, -2.1D-01, 2.6D-13, r^2= 5.3D+00 + Vector 58 Occ=0.000000D+00 E= 4.609845D-03 Symmetry=e" + MO Center= -3.8D-01, 3.8D-01, 1.3D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 0.472642 7 C pz 110 0.468175 7 C pz - 122 -0.377088 8 C pz 125 -0.373524 8 C pz - 30 0.339221 2 C px 45 -0.339221 3 C px - 155 -0.275218 10 O pz 152 -0.264006 10 O pz - 33 0.234713 2 C px 48 -0.234713 3 C px + 107 0.482143 7 C pz 110 0.477875 7 C pz + 30 0.409000 2 C px 45 -0.409000 3 C px + 92 -0.354914 6 C pz 95 -0.351773 6 C pz + 33 0.283206 2 C px 48 -0.283206 3 C px + 155 -0.280722 10 O pz 152 -0.269320 10 O pz - Vector 59 Occ=0.000000D+00 E= 4.679247D-03 Symmetry=e" - MO Center= 4.9D-01, 2.1D-01, -2.9D-15, r^2= 5.3D+00 + Vector 59 Occ=0.000000D+00 E= 4.609845D-03 Symmetry=e" + MO Center= 3.8D-01, -3.8D-01, -1.1D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.490592 6 C pz 95 0.485956 6 C pz - 31 -0.339221 2 C py 46 0.339221 3 C py - 122 -0.328048 8 C pz 125 -0.324948 8 C pz - 140 -0.285670 9 O pz 137 -0.274033 9 O pz - 34 -0.234713 2 C py 49 0.234713 3 C py + 122 0.483275 8 C pz 125 0.478997 8 C pz + 31 0.409000 2 C py 46 -0.409000 3 C py + 92 -0.351821 6 C pz 95 -0.348707 6 C pz + 34 0.283206 2 C py 49 -0.283206 3 C py + 170 -0.281382 11 O pz 167 -0.269952 11 O pz - Vector 60 Occ=0.000000D+00 E= 1.903527D-02 Symmetry=a1' - MO Center= 3.3D-14, -4.8D-15, -5.7D-15, r^2= 1.1D+01 + Vector 60 Occ=0.000000D+00 E= 1.907447D-02 Symmetry=a1' + MO Center= 1.9D-16, -2.0D-16, -3.2D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.395664 1 Fe s 4 -0.702187 1 Fe s - 21 -0.450011 1 Fe dxx 24 -0.450011 1 Fe dyy - 29 -0.402690 2 C s 44 -0.402690 3 C s - 26 -0.309309 1 Fe dzz 89 -0.273322 6 C s - 104 -0.273322 7 C s 119 -0.273322 8 C s + 5 3.388983 1 Fe s 4 -0.699445 1 Fe s + 21 -0.447095 1 Fe dxx 24 -0.447095 1 Fe dyy + 29 -0.402610 2 C s 44 -0.402610 3 C s + 26 -0.307050 1 Fe dzz 89 -0.274174 6 C s + 104 -0.274174 7 C s 119 -0.274174 8 C s - Vector 61 Occ=0.000000D+00 E= 1.192426D-01 Symmetry=a2" - MO Center= -1.1D-15, 4.3D-16, 1.0D-14, r^2= 1.0D+01 + Vector 61 Occ=0.000000D+00 E= 1.192206D-01 Symmetry=a2" + MO Center= 6.9D-16, -1.4D-16, -1.2D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.600626 2 C pz 50 1.600626 3 C pz - 59 -1.053018 4 O s 74 1.053018 5 O s - 14 0.867678 1 Fe pz 95 0.414243 6 C pz - 110 0.414243 7 C pz 125 0.414243 8 C pz - 29 -0.322713 2 C s 44 0.322713 3 C s + 35 1.600430 2 C pz 50 1.600430 3 C pz + 59 -1.053192 4 O s 74 1.053192 5 O s + 14 0.867348 1 Fe pz 95 0.414323 6 C pz + 110 0.414323 7 C pz 125 0.414323 8 C pz + 29 -0.322433 2 C s 44 0.322433 3 C s - Vector 62 Occ=0.000000D+00 E= 1.426568D-01 Symmetry=e' - MO Center= 9.3D-01, 4.4D-01, -3.8D-16, r^2= 9.5D+00 + Vector 62 Occ=0.000000D+00 E= 1.426192D-01 Symmetry=e' + MO Center= -3.5D-01, 9.7D-01, -2.1D-18, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 1.372870 9 O s 94 -1.192333 6 C py - 93 -1.123471 6 C px 124 -1.083833 8 C py - 164 -0.891181 11 O s 108 -0.624647 7 C px - 149 -0.481689 10 O s 34 -0.344911 2 C py - 49 -0.344911 3 C py 22 -0.304486 1 Fe dxy + 108 1.457818 7 C px 149 1.235987 10 O s + 134 -1.174442 9 O s 93 1.099089 6 C px + 94 0.881509 6 C py 33 0.412660 2 C px + 48 0.412660 3 C px 123 0.295068 8 C px + 22 0.257421 1 Fe dxy 109 -0.254006 7 C py - Vector 63 Occ=0.000000D+00 E= 1.426568D-01 Symmetry=e' - MO Center= -9.3D-01, -4.4D-01, 5.5D-18, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.426192D-01 Symmetry=e' + MO Center= 3.5D-01, -9.7D-01, -1.6D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 1.480330 7 C px 149 1.307151 10 O s - 124 -1.186114 8 C py 164 -1.070730 11 O s - 123 0.507840 8 C px 109 -0.499361 7 C py - 93 0.399339 6 C px 33 0.344911 2 C px - 48 0.344911 3 C px 104 -0.253902 7 C s + 124 1.606249 8 C py 164 1.391662 11 O s + 94 0.802228 6 C py 134 -0.749131 9 O s + 108 -0.674397 7 C px 149 -0.642531 10 O s + 93 0.461118 6 C px 109 0.443499 7 C py + 123 -0.417307 8 C px 34 0.412660 2 C py - Vector 64 Occ=0.000000D+00 E= 1.731132D-01 Symmetry=a1' - MO Center= -1.2D-15, 1.1D-15, -5.3D-15, r^2= 9.3D+00 + Vector 64 Occ=0.000000D+00 E= 1.730849D-01 Symmetry=a1' + MO Center= -2.7D-14, -2.0D-14, 2.1D-16, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.441462 1 Fe dzz 29 -1.864830 2 C s - 44 -1.864830 3 C s 89 1.301426 6 C s - 104 1.301426 7 C s 119 1.301426 8 C s - 21 -1.160299 1 Fe dxx 24 -1.160299 1 Fe dyy - 35 1.123009 2 C pz 50 -1.123009 3 C pz + 26 2.441859 1 Fe dzz 29 -1.866052 2 C s + 44 -1.866052 3 C s 89 1.301633 6 C s + 104 1.301633 7 C s 119 1.301633 8 C s + 21 -1.161375 1 Fe dxx 24 -1.161375 1 Fe dyy + 35 1.122993 2 C pz 50 -1.122993 3 C pz - Vector 65 Occ=0.000000D+00 E= 2.257980D-01 Symmetry=e' - MO Center= 4.4D-01, 5.5D-01, 1.2D-16, r^2= 6.6D+00 + Vector 65 Occ=0.000000D+00 E= 2.256536D-01 Symmetry=e' + MO Center= -4.7D-01, 5.1D-01, 6.2D-18, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 -2.050327 8 C s 104 1.924540 7 C s - 13 -1.480693 1 Fe py 21 -1.474991 1 Fe dxx - 24 1.474991 1 Fe dyy 12 1.326809 1 Fe px - 124 -0.899447 8 C py 108 0.840322 7 C px - 90 0.405232 6 C px 91 -0.405614 6 C py + 119 2.235702 8 C s 22 2.048348 1 Fe dxy + 13 1.992648 1 Fe py 89 -1.594007 6 C s + 21 1.067388 1 Fe dxx 24 -1.067388 1 Fe dyy + 124 1.005499 8 C py 104 -0.641694 7 C s + 94 0.584879 6 C py 106 0.532624 7 C py - Vector 66 Occ=0.000000D+00 E= 2.257980D-01 Symmetry=e' - MO Center= -4.4D-01, -5.5D-01, 1.1D-17, r^2= 6.6D+00 + Vector 66 Occ=0.000000D+00 E= 2.256536D-01 Symmetry=e' + MO Center= 4.7D-01, -5.1D-01, 3.9D-17, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.949982 1 Fe dxy 89 -2.294890 6 C s - 12 1.480693 1 Fe px 13 1.326809 1 Fe py - 104 1.256380 7 C s 119 1.038511 8 C s - 93 0.753714 6 C px 94 0.744086 6 C py - 108 0.587029 7 C px 120 0.494220 8 C px + 104 2.211084 7 C s 22 2.134776 1 Fe dxy + 12 1.992648 1 Fe px 89 -1.661265 6 C s + 21 -1.024174 1 Fe dxx 24 1.024174 1 Fe dyy + 108 0.995811 7 C px 93 0.604255 6 C px + 119 -0.549818 8 C s 120 0.538496 8 C px - Vector 67 Occ=0.000000D+00 E= 2.513472D-01 Symmetry=a1' - MO Center= 5.1D-15, -1.9D-14, -1.9D-14, r^2= 9.9D+00 + Vector 67 Occ=0.000000D+00 E= 2.513651D-01 Symmetry=a1' + MO Center= -6.4D-15, -1.9D-15, -4.7D-16, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -1.048771 6 C s 104 -1.048771 7 C s - 119 -1.048771 8 C s 21 1.007156 1 Fe dxx - 24 1.007156 1 Fe dyy 134 0.953897 9 O s - 149 0.953897 10 O s 164 0.953897 11 O s - 108 0.935011 7 C px 124 0.935011 8 C py + 89 -1.049002 6 C s 104 -1.049002 7 C s + 119 -1.049002 8 C s 21 1.008815 1 Fe dxx + 24 1.008815 1 Fe dyy 134 0.953950 9 O s + 149 0.953950 10 O s 164 0.953950 11 O s + 108 0.935252 7 C px 124 0.935252 8 C py - Vector 68 Occ=0.000000D+00 E= 2.619224D-01 Symmetry=e" - MO Center= -1.5D-01, -3.4D-01, 4.4D-16, r^2= 7.5D+00 + Vector 68 Occ=0.000000D+00 E= 2.618922D-01 Symmetry=e" + MO Center= -5.4D-02, 3.6D-01, -1.4D-16, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.614954 1 Fe dyz 23 -3.168076 1 Fe dxz - 125 1.746609 8 C pz 110 -1.408022 7 C pz - 34 -1.232325 2 C py 49 1.232325 3 C py - 33 0.845967 2 C px 48 -0.845967 3 C px - 95 -0.338588 6 C pz 122 -0.302406 8 C pz + 23 5.312380 1 Fe dxz 25 1.757092 1 Fe dyz + 95 -1.655233 6 C pz 110 1.548520 7 C pz + 33 -1.417158 2 C px 48 1.417158 3 C px + 34 -0.468731 2 C py 49 0.468731 3 C py + 92 0.286572 6 C pz 107 -0.268097 7 C pz - Vector 69 Occ=0.000000D+00 E= 2.619224D-01 Symmetry=e" - MO Center= 1.5D-01, 3.4D-01, 1.6D-13, r^2= 7.5D+00 + Vector 69 Occ=0.000000D+00 E= 2.618922D-01 Symmetry=e" + MO Center= 5.4D-02, -3.6D-01, 6.5D-16, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 4.614954 1 Fe dxz 25 3.168076 1 Fe dyz - 95 -1.821327 6 C pz 33 -1.232325 2 C px - 48 1.232325 3 C px 110 1.203889 7 C pz - 34 -0.845967 2 C py 49 0.845967 3 C py - 125 0.617438 8 C pz 92 0.315343 6 C pz + 25 5.312380 1 Fe dyz 125 1.849688 8 C pz + 23 -1.757092 1 Fe dxz 34 -1.417158 2 C py + 49 1.417158 3 C py 110 -1.017259 7 C pz + 95 -0.832428 6 C pz 33 0.468731 2 C px + 48 -0.468731 3 C px 122 -0.320239 8 C pz - Vector 70 Occ=0.000000D+00 E= 2.905476D-01 Symmetry=a1' - MO Center= -1.1D-15, 1.1D-16, 3.6D-16, r^2= 9.0D+00 + Vector 70 Occ=0.000000D+00 E= 2.906948D-01 Symmetry=a1' + MO Center= 2.2D-15, -6.2D-15, -1.9D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.391269 1 Fe s 26 -3.107133 1 Fe dzz - 21 -1.714744 1 Fe dxx 24 -1.714744 1 Fe dyy - 29 0.850228 2 C s 44 0.850228 3 C s - 4 -0.644683 1 Fe s 59 -0.486092 4 O s - 74 -0.486092 5 O s 35 0.419056 2 C pz + 5 5.388894 1 Fe s 26 -3.114785 1 Fe dzz + 21 -1.712839 1 Fe dxx 24 -1.712839 1 Fe dyy + 29 0.858627 2 C s 44 0.858627 3 C s + 4 -0.644617 1 Fe s 59 -0.489306 4 O s + 74 -0.489306 5 O s 35 0.421079 2 C pz - Vector 71 Occ=0.000000D+00 E= 3.027574D-01 Symmetry=e" - MO Center= 2.0D-01, -1.5D-01, 1.1D-16, r^2= 6.3D+00 + Vector 71 Occ=0.000000D+00 E= 3.026332D-01 Symmetry=e" + MO Center= 2.4D-01, -4.7D-02, 6.4D-13, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.694329 1 Fe dxz 30 -0.552179 2 C px - 45 0.552179 3 C px 110 0.485933 7 C pz - 33 0.357052 2 C px 48 -0.357052 3 C px - 95 -0.323924 6 C pz 107 0.310469 7 C pz - 155 -0.235120 10 O pz 92 -0.206959 6 C pz + 23 1.618277 1 Fe dxz 30 -0.529349 2 C px + 45 0.529349 3 C px 25 -0.496616 1 Fe dyz + 110 0.493427 7 C pz 33 0.344179 2 C px + 48 -0.344179 3 C px 107 0.316068 7 C pz + 125 -0.262085 8 C pz 155 -0.239583 10 O pz - Vector 72 Occ=0.000000D+00 E= 3.027574D-01 Symmetry=e" - MO Center= -2.0D-01, 1.5D-01, -6.9D-14, r^2= 6.3D+00 + Vector 72 Occ=0.000000D+00 E= 3.026332D-01 Symmetry=e" + MO Center= -2.4D-01, 4.7D-02, -7.1D-16, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.694329 1 Fe dyz 31 -0.552179 2 C py - 46 0.552179 3 C py 125 0.467572 8 C pz - 95 -0.374090 6 C pz 34 0.357052 2 C py - 49 -0.357052 3 C py 122 0.298737 8 C pz - 92 -0.239011 6 C pz 170 -0.226235 11 O pz + 25 1.618277 1 Fe dyz 31 -0.529349 2 C py + 46 0.529349 3 C py 23 0.496616 1 Fe dxz + 95 -0.436195 6 C pz 125 0.418445 8 C pz + 34 0.344179 2 C py 49 -0.344179 3 C py + 92 -0.279408 6 C pz 122 0.268038 8 C pz - Vector 73 Occ=0.000000D+00 E= 3.296642D-01 Symmetry=a2" - MO Center= -1.4D-14, 1.8D-14, -1.8D-13, r^2= 1.1D+01 + Vector 73 Occ=0.000000D+00 E= 3.295586D-01 Symmetry=a2" + MO Center= 6.2D-15, -1.9D-15, 2.3D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.500775 1 Fe pz 35 1.462284 2 C pz - 50 1.462284 3 C pz 59 -0.818919 4 O s - 74 0.818919 5 O s 95 -0.767796 6 C pz - 110 -0.767796 7 C pz 125 -0.767796 8 C pz - 29 -0.747285 2 C s 44 0.747285 3 C s + 14 2.500013 1 Fe pz 35 1.462209 2 C pz + 50 1.462209 3 C pz 59 -0.819206 4 O s + 74 0.819206 5 O s 95 -0.767509 6 C pz + 110 -0.767509 7 C pz 125 -0.767509 8 C pz + 29 -0.746372 2 C s 44 0.746372 3 C s - Vector 74 Occ=0.000000D+00 E= 3.361776D-01 Symmetry=e' - MO Center= 2.5D-01, 4.3D-01, -8.9D-14, r^2= 8.6D+00 + Vector 74 Occ=0.000000D+00 E= 3.363644D-01 Symmetry=e' + MO Center= 4.0D-01, 2.9D-01, 5.4D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.094820 1 Fe dxy 12 -1.184250 1 Fe px - 123 1.135395 8 C px 109 1.057962 7 C py - 89 -1.032606 6 C s 134 0.973296 9 O s - 13 -0.918307 1 Fe py 94 -0.875982 6 C py - 93 -0.671758 6 C px 104 0.629414 7 C s + 22 3.091826 1 Fe dxy 13 -1.141791 1 Fe py + 109 1.118899 7 C py 123 1.069025 8 C px + 89 -1.032747 6 C s 134 0.977099 9 O s + 12 -0.968273 1 Fe px 93 -0.843054 6 C px + 94 -0.710734 6 C py 34 0.600548 2 C py - Vector 75 Occ=0.000000D+00 E= 3.361776D-01 Symmetry=e' - MO Center= -2.5D-01, -4.3D-01, 2.4D-15, r^2= 8.6D+00 + Vector 75 Occ=0.000000D+00 E= 3.363644D-01 Symmetry=e' + MO Center= -4.0D-01, -2.9D-01, -5.6D-13, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.547410 1 Fe dxx 24 -1.547410 1 Fe dyy - 13 -1.184250 1 Fe py 124 -1.097732 8 C py - 108 1.028758 7 C px 119 0.959568 8 C s - 12 0.918307 1 Fe px 93 -0.905187 6 C px - 164 -0.904453 11 O s 104 -0.828958 7 C s + 21 1.545913 1 Fe dxx 24 -1.545913 1 Fe dyy + 12 1.141791 1 Fe px 108 1.088980 7 C px + 124 -1.043653 8 C py 13 -0.968273 1 Fe py + 104 -0.936848 7 C s 149 0.886367 10 O s + 94 0.868426 6 C py 119 0.851922 8 C s - Vector 76 Occ=0.000000D+00 E= 3.633872D-01 Symmetry=a1' - MO Center= -7.2D-14, 4.1D-14, 3.1D-13, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 3.634656D-01 Symmetry=a1' + MO Center= -3.4D-15, -1.7D-15, -2.8D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 4.796162 2 C s 44 4.796162 3 C s - 26 -3.981497 1 Fe dzz 5 -2.236407 1 Fe s - 59 -1.581097 4 O s 74 -1.581097 5 O s - 21 1.358888 1 Fe dxx 24 1.358888 1 Fe dyy - 65 0.924060 4 O pz 80 -0.924060 5 O pz + 29 4.795308 2 C s 44 4.795308 3 C s + 26 -3.978316 1 Fe dzz 5 -2.239913 1 Fe s + 59 -1.580037 4 O s 74 -1.580037 5 O s + 21 1.359855 1 Fe dxx 24 1.359855 1 Fe dyy + 65 0.923849 4 O pz 80 -0.923849 5 O pz - Vector 77 Occ=0.000000D+00 E= 3.717515D-01 Symmetry=a2' - MO Center= -1.3D-12, 8.1D-14, 4.7D-18, r^2= 8.3D+00 + Vector 77 Occ=0.000000D+00 E= 3.718397D-01 Symmetry=a2' + MO Center= -1.7D-12, -2.5D-13, -1.1D-17, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 0.823349 7 C py 123 -0.823349 8 C px - 93 0.602733 6 C px 94 -0.602733 6 C py - 106 -0.426593 7 C py 120 0.426593 8 C px - 90 -0.312288 6 C px 91 0.312288 6 C py - 108 0.220616 7 C px 124 -0.220616 8 C py + 109 0.824068 7 C py 123 -0.824068 8 C px + 93 0.603260 6 C px 94 -0.603260 6 C py + 106 -0.426693 7 C py 120 0.426693 8 C px + 90 -0.312361 6 C px 91 0.312361 6 C py + 108 0.220808 7 C px 124 -0.220808 8 C py - Vector 78 Occ=0.000000D+00 E= 3.840742D-01 Symmetry=e' - MO Center= -7.2D-01, 4.5D-01, 9.8D-15, r^2= 7.3D+00 + Vector 78 Occ=0.000000D+00 E= 3.841571D-01 Symmetry=e' + MO Center= -4.9D-01, 6.9D-01, -1.9D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.740962 1 Fe dxy 109 2.406839 7 C py - 21 1.486253 1 Fe dxx 24 -1.486253 1 Fe dyy - 93 -1.343640 6 C px 13 -1.018796 1 Fe py - 123 0.998096 8 C px 94 0.887217 6 C py - 119 0.714055 8 C s 108 0.707769 7 C px + 22 3.094402 1 Fe dxy 109 2.274023 7 C py + 21 1.830296 1 Fe dxx 24 -1.830296 1 Fe dyy + 93 -1.562163 6 C px 94 1.183319 6 C py + 13 -1.024946 1 Fe py 119 0.761137 8 C s + 108 0.754780 7 C px 123 0.540886 8 C px - Vector 79 Occ=0.000000D+00 E= 3.840742D-01 Symmetry=e' - MO Center= 7.2D-01, -4.5D-01, -2.3D-15, r^2= 7.3D+00 + Vector 79 Occ=0.000000D+00 E= 3.841571D-01 Symmetry=e' + MO Center= 4.9D-01, -6.9D-01, -4.4D-15, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.972506 1 Fe dxy 123 2.239219 8 C px - 21 -1.870481 1 Fe dxx 24 1.870481 1 Fe dyy - 94 -1.585123 6 C py 93 1.222457 6 C px - 12 -1.018796 1 Fe px 104 0.759242 7 C s - 124 0.756612 8 C py 33 -0.536677 2 C px + 22 3.660592 1 Fe dxy 123 2.397515 8 C px + 21 -1.547201 1 Fe dxx 24 1.547201 1 Fe dyy + 94 -1.384498 6 C py 12 -1.024946 1 Fe px + 93 0.936336 6 C px 109 0.932445 7 C py + 104 0.727699 7 C s 124 0.718551 8 C py - Vector 80 Occ=0.000000D+00 E= 4.590891D-01 Symmetry=e" - MO Center= -2.5D-02, -3.5D-01, 1.0D-12, r^2= 8.9D+00 + Vector 80 Occ=0.000000D+00 E= 4.588822D-01 Symmetry=e" + MO Center= -3.4D-01, 1.0D-01, -1.6D-12, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.256860 1 Fe dyz 34 -1.740078 2 C py - 49 1.740078 3 C py 23 -1.488097 1 Fe dxz - 33 0.795062 2 C px 48 -0.795062 3 C px - 125 -0.494722 8 C pz 122 0.455961 8 C pz - 110 0.319490 7 C pz 107 -0.294458 7 C pz + 23 3.480794 1 Fe dxz 33 -1.858074 2 C px + 48 1.858074 3 C px 25 -0.865834 1 Fe dyz + 110 -0.498649 7 C pz 34 0.462188 2 C py + 49 -0.462188 3 C py 107 0.461902 7 C pz + 60 0.260387 4 O px 75 -0.260387 5 O px - Vector 81 Occ=0.000000D+00 E= 4.590891D-01 Symmetry=e" - MO Center= 2.5D-02, 3.5D-01, 3.8D-14, r^2= 8.9D+00 + Vector 81 Occ=0.000000D+00 E= 4.588822D-01 Symmetry=e" + MO Center= 3.4D-01, -1.0D-01, 7.2D-15, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.256860 1 Fe dxz 33 -1.740078 2 C px - 48 1.740078 3 C px 25 1.488097 1 Fe dyz - 34 -0.795062 2 C py 49 0.795062 3 C py - 95 0.470085 6 C pz 92 -0.433255 6 C pz - 110 -0.386798 7 C pz 107 0.356493 7 C pz + 25 3.480794 1 Fe dyz 34 -1.858074 2 C py + 49 1.858074 3 C py 23 0.865834 1 Fe dxz + 33 -0.462188 2 C px 48 0.462188 3 C px + 125 -0.436331 8 C pz 95 0.427354 6 C pz + 122 0.404177 8 C pz 92 -0.395861 6 C pz - Vector 82 Occ=0.000000D+00 E= 4.617559D-01 Symmetry=e' - MO Center= -2.6D-01, 2.7D-02, -6.3D-14, r^2= 7.1D+00 + Vector 82 Occ=0.000000D+00 E= 4.618346D-01 Symmetry=e' + MO Center= -2.5D-01, -6.2D-02, 1.6D-12, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 5.334414 7 C s 12 3.635053 1 Fe px - 119 -3.029178 8 C s 21 -2.811139 1 Fe dxx - 24 2.811139 1 Fe dyy 22 2.684081 1 Fe dxy - 89 -2.305236 6 C s 123 1.672972 8 C px - 93 1.611245 6 C px 108 1.354239 7 C px + 104 5.181546 7 C s 119 -3.747803 8 C s + 12 3.356416 1 Fe px 21 -3.001657 1 Fe dxx + 24 3.001657 1 Fe dyy 13 -1.895751 1 Fe py + 22 1.669565 1 Fe dxy 93 1.524266 6 C px + 123 1.527483 8 C px 89 -1.433743 6 C s - Vector 83 Occ=0.000000D+00 E= 4.617559D-01 Symmetry=e' - MO Center= 2.6D-01, -2.7D-02, -9.9D-13, r^2= 7.1D+00 + Vector 83 Occ=0.000000D+00 E= 4.618346D-01 Symmetry=e' + MO Center= 2.5D-01, 6.2D-02, -2.6D-15, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 5.622278 1 Fe dxy 89 -4.828722 6 C s - 119 4.410754 8 C s 13 3.635053 1 Fe py - 109 1.738065 7 C py 94 1.481059 6 C py - 124 1.419332 8 C py 21 1.342040 1 Fe dxx - 24 -1.342040 1 Fe dyy 12 1.285823 1 Fe px + 22 6.003315 1 Fe dxy 89 -5.155362 6 C s + 119 3.819339 8 C s 13 3.356416 1 Fe py + 12 1.895751 1 Fe px 109 1.624106 7 C py + 94 1.331019 6 C py 104 1.336023 7 C s + 124 1.327802 8 C py 123 0.975566 8 C px - Vector 84 Occ=0.000000D+00 E= 4.670482D-01 Symmetry=a2" - MO Center= 1.4D-13, 7.3D-14, 7.7D-14, r^2= 5.8D+00 + Vector 84 Occ=0.000000D+00 E= 4.670556D-01 Symmetry=a2" + MO Center= 3.8D-15, -9.2D-16, -3.1D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.701483 1 Fe pz 29 -3.605167 2 C s - 44 3.605167 3 C s 35 1.836138 2 C pz - 50 1.836138 3 C pz 65 -0.629111 4 O pz - 80 -0.629111 5 O pz 62 -0.320767 4 O pz - 77 -0.320767 5 O pz 11 0.314405 1 Fe pz + 14 4.701213 1 Fe pz 29 -3.605035 2 C s + 44 3.605035 3 C s 35 1.836555 2 C pz + 50 1.836555 3 C pz 65 -0.629046 4 O pz + 80 -0.629046 5 O pz 62 -0.320874 4 O pz + 77 -0.320874 5 O pz 11 0.314331 1 Fe pz - Vector 85 Occ=0.000000D+00 E= 5.009843D-01 Symmetry=a1' - MO Center= -5.9D-14, -7.6D-14, -1.3D-13, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 5.012980D-01 Symmetry=a1' + MO Center= 2.1D-14, -1.8D-14, 2.4D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.271700 1 Fe s 4 -2.063279 1 Fe s - 26 -1.543028 1 Fe dzz 89 -1.137021 6 C s - 104 -1.137021 7 C s 119 -1.137021 8 C s - 153 0.830189 10 O px 169 0.830189 11 O py - 21 -0.616222 1 Fe dxx 24 -0.616222 1 Fe dyy + 5 3.276422 1 Fe s 4 -2.065695 1 Fe s + 26 -1.542538 1 Fe dzz 89 -1.137423 6 C s + 104 -1.137423 7 C s 119 -1.137423 8 C s + 153 0.829832 10 O px 169 0.829832 11 O py + 21 -0.617559 1 Fe dxx 24 -0.617559 1 Fe dyy - Vector 86 Occ=0.000000D+00 E= 5.278426D-01 Symmetry=e' - MO Center= -1.7D-01, 1.2D+00, -1.3D-14, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 5.281303D-01 Symmetry=e' + MO Center= 6.3D-02, -1.2D+00, 7.0D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.054772 1 Fe dxy 153 0.844244 10 O px - 138 0.683479 9 O px 89 -0.669586 6 C s - 104 0.624842 7 C s 139 0.617910 9 O py - 88 0.587256 6 C s 103 -0.548012 7 C s - 123 0.350348 8 C px 150 -0.300910 10 O px + 169 0.984853 11 O py 119 0.749936 8 C s + 118 -0.653483 8 C s 153 -0.562468 10 O px + 21 0.541437 1 Fe dxx 24 -0.541437 1 Fe dyy + 22 0.481544 1 Fe dxy 104 -0.443524 7 C s + 103 0.386480 7 C s 139 0.362247 9 O py - Vector 87 Occ=0.000000D+00 E= 5.278426D-01 Symmetry=e' - MO Center= 1.7D-01, -1.2D+00, 2.1D-14, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 5.281303D-01 Symmetry=e' + MO Center= -6.3D-02, 1.2D+00, -2.0D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 0.990476 11 O py 119 0.747338 8 C s - 118 -0.655447 8 C s 21 0.527386 1 Fe dxx - 22 0.527584 1 Fe dxy 24 -0.527386 1 Fe dyy - 153 -0.525092 10 O px 104 -0.412419 7 C s - 139 0.391015 9 O py 103 0.361709 7 C s + 22 1.082874 1 Fe dxy 153 0.818959 10 O px + 138 0.694033 9 O px 89 -0.689045 6 C s + 139 0.634594 9 O py 104 0.609883 7 C s + 88 0.600423 6 C s 103 -0.531443 7 C s + 123 0.351906 8 C px 150 -0.293143 10 O px - Vector 88 Occ=0.000000D+00 E= 5.321136D-01 Symmetry=a2" - MO Center= -1.7D-14, -1.6D-14, -7.2D-14, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 5.319482D-01 Symmetry=a2" + MO Center= 1.2D-15, -4.0D-15, -4.2D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.261847 1 Fe pz 65 -1.151508 4 O pz - 80 -1.151508 5 O pz 29 -0.978502 2 C s - 44 0.978502 3 C s 35 0.787703 2 C pz - 50 0.787703 3 C pz 28 -0.440075 2 C s - 43 0.440075 3 C s 59 0.310020 4 O s + 14 1.259211 1 Fe pz 65 -1.150370 4 O pz + 80 -1.150370 5 O pz 29 -0.976361 2 C s + 44 0.976361 3 C s 35 0.784547 2 C pz + 50 0.784547 3 C pz 28 -0.440697 2 C s + 43 0.440697 3 C s 59 0.310652 4 O s - Vector 89 Occ=0.000000D+00 E= 5.779942D-01 Symmetry=a1' - MO Center= 2.8D-14, -7.4D-15, 9.0D-14, r^2= 9.7D+00 + Vector 89 Occ=0.000000D+00 E= 5.780158D-01 Symmetry=a1' + MO Center= -4.5D-14, 2.1D-14, 1.7D-13, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.269819 1 Fe s 4 -1.950977 1 Fe s - 26 -1.898855 1 Fe dzz 65 -0.794789 4 O pz - 80 0.794789 5 O pz 108 0.681820 7 C px - 124 0.681820 8 C py 88 0.497101 6 C s - 93 -0.499127 6 C px 94 -0.499127 6 C py + 5 2.268326 1 Fe s 4 -1.949342 1 Fe s + 26 -1.899045 1 Fe dzz 65 -0.794884 4 O pz + 80 0.794884 5 O pz 108 0.681180 7 C px + 124 0.681180 8 C py 88 0.496991 6 C s + 93 -0.498658 6 C px 94 -0.498658 6 C py - Vector 90 Occ=0.000000D+00 E= 6.014875D-01 Symmetry=a2" - MO Center= 4.0D-14, 4.7D-14, -2.4D-14, r^2= 5.8D+00 + Vector 90 Occ=0.000000D+00 E= 6.013829D-01 Symmetry=a2" + MO Center= -8.5D-16, -5.3D-16, -5.0D-14, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -0.726352 2 C pz 50 -0.726352 3 C pz - 29 0.705869 2 C s 44 -0.705869 3 C s - 32 0.578595 2 C pz 47 0.578595 3 C pz - 14 0.544931 1 Fe pz 65 0.441102 4 O pz - 80 0.441102 5 O pz 28 -0.371824 2 C s + 35 -0.728879 2 C pz 50 -0.728879 3 C pz + 29 0.707281 2 C s 44 -0.707281 3 C s + 32 0.578648 2 C pz 47 0.578648 3 C pz + 14 0.538840 1 Fe pz 65 0.444031 4 O pz + 80 0.444031 5 O pz 28 -0.370200 2 C s - Vector 91 Occ=0.000000D+00 E= 6.166551D-01 Symmetry=a1' - MO Center= -2.9D-15, -4.7D-15, -3.4D-14, r^2= 5.8D+00 + Vector 91 Occ=0.000000D+00 E= 6.167405D-01 Symmetry=a1' + MO Center= 2.8D-15, -6.8D-15, -2.5D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.048403 2 C s 44 1.048403 3 C s - 89 -0.790172 6 C s 104 -0.790172 7 C s - 119 -0.790172 8 C s 35 -0.784471 2 C pz - 50 0.784471 3 C pz 32 0.569812 2 C pz - 47 -0.569812 3 C pz 4 -0.517303 1 Fe s + 29 1.046100 2 C s 44 1.046100 3 C s + 89 -0.789977 6 C s 104 -0.789977 7 C s + 119 -0.789977 8 C s 35 -0.785022 2 C pz + 50 0.785022 3 C pz 32 0.570172 2 C pz + 47 -0.570172 3 C pz 4 -0.516873 1 Fe s - Vector 92 Occ=0.000000D+00 E= 6.425438D-01 Symmetry=e' - MO Center= -6.6D-01, -2.2D-01, 1.6D-15, r^2= 5.1D+00 + Vector 92 Occ=0.000000D+00 E= 6.426575D-01 Symmetry=e' + MO Center= -6.5D-01, 2.4D-01, 1.4D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.294019 1 Fe dxx 24 -1.294019 1 Fe dyy - 108 0.997240 7 C px 124 -0.837793 8 C py - 105 -0.781795 7 C px 12 -0.632948 1 Fe px - 94 0.626374 6 C py 22 -0.614603 1 Fe dxy - 121 0.598505 8 C py 153 -0.511811 10 O px + 22 1.440622 1 Fe dxy 21 -1.116260 1 Fe dxx + 24 1.116260 1 Fe dyy 108 -0.979737 7 C px + 105 0.811177 7 C px 94 -0.788756 6 C py + 12 0.725307 1 Fe px 124 0.605248 8 C py + 153 0.525954 10 O px 123 0.451742 8 C px - Vector 93 Occ=0.000000D+00 E= 6.425438D-01 Symmetry=e' - MO Center= 6.6D-01, 2.2D-01, -1.6D-14, r^2= 5.1D+00 + Vector 93 Occ=0.000000D+00 E= 6.426575D-01 Symmetry=e' + MO Center= 6.5D-01, -2.4D-01, -2.7D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.588038 1 Fe dxy 93 -0.813576 6 C px - 109 0.693434 7 C py 123 0.650591 8 C px - 13 0.632948 1 Fe py 94 -0.595544 6 C py - 90 0.585841 6 C px 91 0.571739 6 C py - 124 -0.553599 8 C py 121 0.549805 8 C py + 22 2.232520 1 Fe dxy 93 -0.864173 6 C px + 124 -0.801558 8 C py 13 0.725307 1 Fe py + 21 0.720311 1 Fe dxx 24 -0.720311 1 Fe dyy + 121 0.717968 8 C py 109 0.629920 7 C py + 123 0.529831 8 C px 90 0.516454 6 C px - Vector 94 Occ=0.000000D+00 E= 6.830008D-01 Symmetry=a1' - MO Center= 5.2D-15, 7.4D-15, -5.6D-16, r^2= 9.3D+00 + Vector 94 Occ=0.000000D+00 E= 6.831135D-01 Symmetry=a1' + MO Center= 7.8D-14, 5.7D-16, -6.6D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 4.114114 1 Fe s 4 -3.550224 1 Fe s - 29 -2.251820 2 C s 44 -2.251820 3 C s - 26 1.669145 1 Fe dzz 21 -1.559519 1 Fe dxx - 24 -1.559519 1 Fe dyy 35 -1.343226 2 C pz - 50 1.343226 3 C pz 108 0.842283 7 C px + 5 4.115548 1 Fe s 4 -3.551360 1 Fe s + 29 -2.251661 2 C s 44 -2.251661 3 C s + 26 1.668532 1 Fe dzz 21 -1.559440 1 Fe dxx + 24 -1.559440 1 Fe dyy 35 -1.343068 2 C pz + 50 1.343068 3 C pz 108 0.842295 7 C px - Vector 95 Occ=0.000000D+00 E= 7.097309D-01 Symmetry=e' - MO Center= 4.0D-02, -2.9D-02, -6.5D-16, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 7.098651D-01 Symmetry=e' + MO Center= -1.2D-02, 4.5D-02, -5.1D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.495394 1 Fe px 63 1.009181 4 O px - 78 1.009181 5 O px 33 -0.932307 2 C px - 48 -0.932307 3 C px 123 -0.589673 8 C px - 22 -0.571303 1 Fe dxy 94 0.565364 6 C py - 168 0.504458 11 O px 139 -0.480874 9 O py + 13 1.445121 1 Fe py 64 0.979071 4 O py + 79 0.979071 5 O py 34 -0.905117 2 C py + 49 -0.905117 3 C py 93 0.566744 6 C px + 109 -0.515617 7 C py 138 -0.484186 9 O px + 154 0.442623 10 O py 22 -0.436067 1 Fe dxy - Vector 96 Occ=0.000000D+00 E= 7.097309D-01 Symmetry=e' - MO Center= -4.0D-02, 2.9D-02, -2.6D-13, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 7.098651D-01 Symmetry=e' + MO Center= 1.2D-02, -4.5D-02, 1.5D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.495394 1 Fe py 64 1.009181 4 O py - 79 1.009181 5 O py 34 -0.932307 2 C py - 49 -0.932307 3 C py 22 -0.675931 1 Fe dxy - 109 -0.636165 7 C py 93 0.543057 6 C px - 154 0.543979 10 O py 138 -0.461376 9 O px + 12 1.445121 1 Fe px 63 0.979071 4 O px + 78 0.979071 5 O px 33 -0.905117 2 C px + 48 -0.905117 3 C px 22 -0.759274 1 Fe dxy + 123 -0.659617 8 C px 168 0.565453 11 O px + 94 0.498389 6 C py 109 -0.425169 7 C py - Vector 97 Occ=0.000000D+00 E= 7.154043D-01 Symmetry=e" - MO Center= 1.3D+00, -1.6D-01, 2.7D-13, r^2= 9.1D+00 + Vector 97 Occ=0.000000D+00 E= 7.149056D-01 Symmetry=e" + MO Center= -1.3D+00, -5.7D-02, -4.3D-14, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 1.212424 6 C pz 140 -1.215573 9 O pz - 125 -1.121611 8 C pz 170 1.124524 11 O pz - 137 0.546963 9 O pz 167 -0.505994 11 O pz - 25 -0.339454 1 Fe dyz 92 -0.191711 6 C pz - 64 -0.181981 4 O py 79 0.181981 5 O py + 110 1.337023 7 C pz 155 -1.338871 10 O pz + 125 -0.847620 8 C pz 170 0.848791 11 O pz + 152 0.601929 10 O pz 95 -0.489404 6 C pz + 140 0.490080 9 O pz 167 -0.381599 11 O pz + 23 0.321428 1 Fe dxz 137 -0.220330 9 O pz - Vector 98 Occ=0.000000D+00 E= 7.154043D-01 Symmetry=e" - MO Center= -1.3D+00, 1.6D-01, 9.8D-15, r^2= 9.1D+00 + Vector 98 Occ=0.000000D+00 E= 7.149056D-01 Symmetry=e" + MO Center= 1.3D+00, 5.7D-02, 5.1D-13, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 1.347556 7 C pz 155 -1.351056 10 O pz - 125 -0.752424 8 C pz 170 0.754378 11 O pz - 152 0.607925 10 O pz 95 -0.595132 6 C pz - 140 0.596677 9 O pz 23 0.339454 1 Fe dxz - 167 -0.339442 11 O pz 137 -0.268483 9 O pz + 95 1.261304 6 C pz 140 -1.263048 9 O pz + 125 -1.054488 8 C pz 170 1.055946 11 O pz + 137 0.567840 9 O pz 167 -0.474731 11 O pz + 25 -0.321428 1 Fe dyz 110 -0.206816 7 C pz + 155 0.207102 10 O pz 92 -0.199985 6 C pz - Vector 99 Occ=0.000000D+00 E= 7.524134D-01 Symmetry=a2' - MO Center= 1.3D-13, -6.0D-15, -9.2D-28, r^2= 1.1D+01 + Vector 99 Occ=0.000000D+00 E= 7.527650D-01 Symmetry=a2' + MO Center= 1.8D-14, 3.8D-15, 2.0D-29, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 1.014946 7 C py 123 -1.014946 8 C px - 154 -1.001309 10 O py 168 1.001309 11 O px - 93 0.742992 6 C px 94 -0.742992 6 C py - 138 -0.733009 9 O px 139 0.733009 9 O py - 151 0.418663 10 O py 165 -0.418663 11 O px + 109 1.014312 7 C py 123 -1.014312 8 C px + 154 -1.001273 10 O py 168 1.001273 11 O px + 93 0.742528 6 C px 94 -0.742528 6 C py + 138 -0.732982 9 O px 139 0.732982 9 O py + 151 0.418783 10 O py 165 -0.418783 11 O px - Vector 100 Occ=0.000000D+00 E= 7.687961D-01 Symmetry=a2" - MO Center= 1.4D-13, 1.1D-14, -1.6D-14, r^2= 9.6D+00 + Vector 100 Occ=0.000000D+00 E= 7.684541D-01 Symmetry=a2" + MO Center= -1.9D-15, -1.9D-15, -2.9D-15, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.810515 1 Fe pz 95 -1.109323 6 C pz - 110 -1.109323 7 C pz 125 -1.109323 8 C pz - 140 0.938781 9 O pz 155 0.938781 10 O pz - 170 0.938781 11 O pz 35 0.631038 2 C pz - 50 0.631038 3 C pz 29 -0.558292 2 C s + 14 2.812418 1 Fe pz 95 -1.109959 6 C pz + 110 -1.109959 7 C pz 125 -1.109959 8 C pz + 140 0.938245 9 O pz 155 0.938245 10 O pz + 170 0.938245 11 O pz 35 0.630670 2 C pz + 50 0.630670 3 C pz 29 -0.557375 2 C s - Vector 101 Occ=0.000000D+00 E= 7.719119D-01 Symmetry=e' - MO Center= 9.7D-01, 3.2D-01, -7.4D-15, r^2= 9.6D+00 + Vector 101 Occ=0.000000D+00 E= 7.720515D-01 Symmetry=e' + MO Center= 2.8D-01, 9.8D-01, -1.9D-14, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.155939 1 Fe dxx 24 -2.155939 1 Fe dyy - 94 1.958925 6 C py 93 -1.769678 6 C px - 123 -1.685739 8 C px 139 -1.094350 9 O py - 138 1.025477 9 O px 22 -1.020243 1 Fe dxy - 168 0.980788 11 O px 124 -0.889488 8 C py + 21 2.141642 1 Fe dxx 24 -2.141642 1 Fe dyy + 93 -1.956604 6 C px 94 1.750125 6 C py + 109 1.725120 7 C py 22 1.107511 1 Fe dxy + 138 1.092622 9 O px 139 -1.017168 9 O py + 154 -1.003838 10 O py 108 0.892931 7 C px - Vector 102 Occ=0.000000D+00 E= 7.719119D-01 Symmetry=e' - MO Center= -9.7D-01, -3.2D-01, 2.3D-15, r^2= 9.6D+00 + Vector 102 Occ=0.000000D+00 E= 7.720515D-01 Symmetry=e' + MO Center= -2.8D-01, -9.8D-01, 1.4D-13, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 4.311879 1 Fe dxy 109 2.549974 7 C py - 123 2.007387 8 C px 154 -1.440902 10 O py - 168 -1.120150 11 O px 93 -0.841026 6 C px - 34 -0.736388 2 C py 49 -0.736388 3 C py - 64 0.552844 4 O py 79 0.552844 5 O py + 22 4.283283 1 Fe dxy 123 2.560213 8 C px + 109 1.971041 7 C py 168 -1.448997 11 O px + 154 -1.100318 10 O py 94 -0.878494 6 C py + 33 -0.743136 2 C px 48 -0.743136 3 C px + 63 0.557586 4 O px 78 0.557586 5 O px - Vector 103 Occ=0.000000D+00 E= 8.194807D-01 Symmetry=e" - MO Center= 1.8D-02, -1.9D-02, 2.5D-14, r^2= 1.1D+01 + Vector 103 Occ=0.000000D+00 E= 8.193955D-01 Symmetry=e" + MO Center= -2.0D-03, 2.7D-02, 3.3D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 4.620473 1 Fe dxz 33 -3.145540 2 C px - 48 3.145540 3 C px 63 1.639407 4 O px - 78 -1.639407 5 O px 110 -0.569752 7 C pz - 60 -0.447930 4 O px 75 0.447930 5 O px - 95 0.421053 6 C pz 155 0.413563 10 O pz + 25 4.332527 1 Fe dyz 34 -2.948699 2 C py + 49 2.948699 3 C py 23 -1.607094 1 Fe dxz + 64 1.537322 4 O py 79 -1.537322 5 O py + 33 1.093782 2 C px 48 -1.093782 3 C px + 125 -0.586426 8 C pz 63 -0.570249 4 O px - Vector 104 Occ=0.000000D+00 E= 8.194807D-01 Symmetry=e" - MO Center= -1.8D-02, 1.9D-02, -7.7D-15, r^2= 1.1D+01 + Vector 104 Occ=0.000000D+00 E= 8.193955D-01 Symmetry=e" + MO Center= 2.0D-03, -2.7D-02, -1.4D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.620473 1 Fe dyz 34 -3.145540 2 C py - 49 3.145540 3 C py 64 1.639407 4 O py - 79 -1.639407 5 O py 125 -0.572041 8 C pz - 61 -0.447930 4 O py 76 0.447930 5 O py - 95 0.414798 6 C pz 170 0.415225 11 O pz + 23 4.332527 1 Fe dxz 33 -2.948699 2 C px + 48 2.948699 3 C px 25 1.607094 1 Fe dyz + 63 1.537322 4 O px 78 -1.537322 5 O px + 34 -1.093782 2 C py 49 1.093782 3 C py + 64 0.570249 4 O py 79 -0.570249 5 O py - Vector 105 Occ=0.000000D+00 E= 8.621537D-01 Symmetry=a1' - MO Center= 1.8D-13, -2.3D-14, -3.4D-14, r^2= 5.9D+00 + Vector 105 Occ=0.000000D+00 E= 8.621431D-01 Symmetry=a1' + MO Center= -1.7D-14, 7.9D-15, 2.3D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.411585 1 Fe s 26 -1.638258 1 Fe dzz - 4 1.564482 1 Fe s 21 -1.388904 1 Fe dxx - 24 -1.388904 1 Fe dyy 35 0.560852 2 C pz - 50 -0.560852 3 C pz 65 -0.454842 4 O pz - 80 0.454842 5 O pz 89 0.448977 6 C s + 5 2.415207 1 Fe s 26 -1.637141 1 Fe dzz + 4 1.560609 1 Fe s 21 -1.390424 1 Fe dxx + 24 -1.390424 1 Fe dyy 35 0.560766 2 C pz + 50 -0.560766 3 C pz 65 -0.454981 4 O pz + 80 0.454981 5 O pz 89 0.450347 6 C s - Vector 106 Occ=0.000000D+00 E= 9.064407D-01 Symmetry=e' - MO Center= -5.7D-01, 3.2D-01, -1.9D-14, r^2= 6.6D+00 + Vector 106 Occ=0.000000D+00 E= 9.065432D-01 Symmetry=e' + MO Center= 1.6D-01, -6.3D-01, -4.4D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 6.788985 7 C s 89 -4.137012 6 C s - 12 3.703024 1 Fe px 22 3.375442 1 Fe dxy - 119 -2.651973 8 C s 21 -2.223665 1 Fe dxx - 24 2.223665 1 Fe dyy 108 2.062742 7 C px - 93 2.016079 6 C px 123 1.987317 8 C px + 119 6.841302 8 C s 13 3.602099 1 Fe py + 104 -3.459723 7 C s 89 -3.381579 6 C s + 22 2.759874 1 Fe dxy 21 2.426943 1 Fe dxx + 24 -2.426943 1 Fe dyy 124 2.009194 8 C py + 94 1.956376 6 C py 109 1.937642 7 C py - Vector 107 Occ=0.000000D+00 E= 9.064407D-01 Symmetry=e' - MO Center= 5.7D-01, -3.2D-01, -1.2D-14, r^2= 6.6D+00 + Vector 107 Occ=0.000000D+00 E= 9.065432D-01 Symmetry=e' + MO Center= -1.6D-01, 6.3D-01, -2.2D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 6.308127 8 C s 89 -5.450740 6 C s - 22 4.447331 1 Fe dxy 13 3.703024 1 Fe py - 124 2.056775 8 C py 94 2.028013 6 C py - 109 1.981350 7 C py 21 1.687721 1 Fe dxx - 24 -1.687721 1 Fe dyy 118 -1.173143 8 C s + 89 5.947300 6 C s 104 -5.902183 7 C s + 22 -4.853885 1 Fe dxy 12 -3.602099 1 Fe px + 108 -1.997832 7 C px 93 -1.979099 6 C px + 123 -1.926281 8 C px 21 1.379937 1 Fe dxx + 24 -1.379937 1 Fe dyy 88 -1.105732 6 C s - Vector 108 Occ=0.000000D+00 E= 1.029356D+00 Symmetry=a2" - MO Center= -3.5D-16, -3.5D-16, 1.9D-14, r^2= 8.6D+00 + Vector 108 Occ=0.000000D+00 E= 1.029402D+00 Symmetry=a2" + MO Center= -9.0D-17, -3.5D-16, -1.8D-14, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.249042 1 Fe pz 29 -6.868698 2 C s - 44 6.868698 3 C s 35 3.274962 2 C pz - 50 3.274962 3 C pz 28 1.271181 2 C s - 43 -1.271181 3 C s 65 -1.114202 4 O pz - 80 -1.114202 5 O pz 62 0.416284 4 O pz + 14 7.249356 1 Fe pz 29 -6.868991 2 C s + 44 6.868991 3 C s 35 3.275093 2 C pz + 50 3.275093 3 C pz 28 1.271266 2 C s + 43 -1.271266 3 C s 65 -1.114236 4 O pz + 80 -1.114236 5 O pz 62 0.416286 4 O pz - Vector 109 Occ=0.000000D+00 E= 1.128238D+00 Symmetry=a1' - MO Center= -5.0D-14, -1.6D-15, -2.4D-14, r^2= 7.9D+00 + Vector 109 Occ=0.000000D+00 E= 1.128271D+00 Symmetry=a1' + MO Center= -3.1D-14, 2.3D-14, 2.4D-15, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 6.466196 2 C s 44 6.466196 3 C s - 26 -4.997692 1 Fe dzz 89 -1.981057 6 C s - 104 -1.981057 7 C s 119 -1.981057 8 C s - 4 -1.877893 1 Fe s 35 -1.589992 2 C pz - 50 1.589992 3 C pz 5 1.419016 1 Fe s + 29 6.465351 2 C s 44 6.465351 3 C s + 26 -4.997810 1 Fe dzz 89 -1.980745 6 C s + 104 -1.980745 7 C s 119 -1.980745 8 C s + 4 -1.876838 1 Fe s 35 -1.589563 2 C pz + 50 1.589563 3 C pz 5 1.419526 1 Fe s - Vector 110 Occ=0.000000D+00 E= 1.148236D+00 Symmetry=a1" - MO Center= 9.8D-16, 2.3D-14, -3.1D-17, r^2= 4.8D+00 + Vector 110 Occ=0.000000D+00 E= 1.148302D+00 Symmetry=a1" + MO Center= 4.2D-14, 2.6D-14, -1.8D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 0.886113 7 C dyz 128 -0.886113 8 C dxz - 98 0.648680 6 C dxz 100 -0.648680 6 C dyz - 160 0.251616 10 O dyz 173 -0.251616 11 O dxz - 113 0.237433 7 C dxz 130 -0.237433 8 C dyz - 143 0.184196 9 O dxz 145 -0.184196 9 O dyz + 115 0.886154 7 C dyz 128 -0.886154 8 C dxz + 98 0.648709 6 C dxz 100 -0.648709 6 C dyz + 160 0.251526 10 O dyz 173 -0.251526 11 O dxz + 113 0.237444 7 C dxz 130 -0.237444 8 C dyz + 143 0.184130 9 O dxz 145 -0.184130 9 O dyz - Vector 111 Occ=0.000000D+00 E= 1.179562D+00 Symmetry=e" - MO Center= 2.5D-01, -4.3D-01, 2.8D-16, r^2= 5.2D+00 + Vector 111 Occ=0.000000D+00 E= 1.179535D+00 Symmetry=e" + MO Center= -4.3D-01, 2.5D-01, -2.1D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 -0.808948 8 C dyz 125 0.784798 8 C pz - 34 0.550309 2 C py 49 -0.550309 3 C py - 37 0.511808 2 C dxy 52 -0.511808 3 C dxy - 95 -0.480926 6 C pz 170 -0.477642 11 O pz - 100 -0.395834 6 C dyz 36 0.334453 2 C dxx + 113 -0.808759 7 C dxz 110 0.784660 7 C pz + 33 0.550534 2 C px 48 -0.550534 3 C px + 37 0.512278 2 C dxy 52 -0.512278 3 C dxy + 95 -0.481173 6 C pz 155 -0.477486 10 O pz + 98 -0.395837 6 C dxz 36 -0.334427 2 C dxx - Vector 112 Occ=0.000000D+00 E= 1.179562D+00 Symmetry=e" - MO Center= -2.5D-01, 4.3D-01, 9.3D-14, r^2= 5.2D+00 + Vector 112 Occ=0.000000D+00 E= 1.179535D+00 Symmetry=e" + MO Center= 4.3D-01, -2.5D-01, -7.9D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.757366 7 C dxz 110 -0.730766 7 C pz - 37 -0.668906 2 C dxy 52 0.668906 3 C dxy - 95 0.628545 6 C pz 33 -0.550309 2 C px - 48 0.550309 3 C px 98 0.498999 6 C dxz - 100 0.447210 6 C dyz 155 0.444757 10 O pz + 130 0.757355 8 C dyz 125 -0.730829 8 C pz + 37 -0.668855 2 C dxy 52 0.668855 3 C dxy + 95 0.628242 6 C pz 34 -0.550534 2 C py + 49 0.550534 3 C py 100 0.498645 6 C dyz + 98 0.447055 6 C dxz 170 0.444728 11 O pz - Vector 113 Occ=0.000000D+00 E= 1.198802D+00 Symmetry=e' - MO Center= -3.3D-01, 4.3D-01, -1.8D-14, r^2= 5.5D+00 + Vector 113 Occ=0.000000D+00 E= 1.198892D+00 Symmetry=e' + MO Center= -4.2D-01, -3.4D-01, 1.1D-12, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.327234 7 C s 12 1.087478 1 Fe px - 89 -1.057317 6 C s 22 0.935742 1 Fe dxy - 149 0.910922 10 O s 108 0.811316 7 C px - 134 -0.725670 9 O s 93 0.593963 6 C px - 38 0.527100 2 C dxz 53 -0.527100 3 C dxz + 104 1.250556 7 C s 119 -1.170779 8 C s + 149 0.858016 10 O s 12 0.812188 1 Fe px + 164 -0.803281 11 O s 13 -0.724494 1 Fe py + 108 0.708116 7 C px 124 -0.653427 8 C py + 21 -0.616982 1 Fe dxx 24 0.616982 1 Fe dyy - Vector 114 Occ=0.000000D+00 E= 1.198802D+00 Symmetry=e' - MO Center= 3.3D-01, -4.3D-01, 4.4D-14, r^2= 5.5D+00 + Vector 114 Occ=0.000000D+00 E= 1.198892D+00 Symmetry=e' + MO Center= 4.2D-01, 3.4D-01, -8.5D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.376721 8 C s 13 1.087478 1 Fe py - 164 0.944886 11 O s 89 -0.922115 6 C s - 124 0.830759 8 C py 22 0.816086 1 Fe dxy - 134 -0.632876 9 O s 94 0.555077 6 C py - 40 0.527100 2 C dyz 55 -0.527100 3 C dyz + 89 1.397959 6 C s 22 -1.233965 1 Fe dxy + 134 0.959150 9 O s 13 -0.812188 1 Fe py + 119 -0.768068 8 C s 12 -0.724494 1 Fe px + 104 -0.629891 7 C s 94 -0.618607 6 C py + 93 -0.595350 6 C px 164 -0.526977 11 O s - Vector 115 Occ=0.000000D+00 E= 1.199370D+00 Symmetry=e" - MO Center= -6.3D-02, 5.1D-01, -2.6D-14, r^2= 4.7D+00 + Vector 115 Occ=0.000000D+00 E= 1.199393D+00 Symmetry=e" + MO Center= 3.4D-01, -3.8D-01, 3.7D-13, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 0.873362 7 C dyz 100 0.767602 6 C dyz - 25 -0.583888 1 Fe dyz 98 -0.531562 6 C dxz - 40 0.393683 2 C dyz 55 0.393683 3 C dyz - 130 0.348555 8 C dyz 160 0.244908 10 O dyz - 143 -0.231588 9 O dxz 23 0.201239 1 Fe dxz + 128 0.982862 8 C dxz 98 0.692384 6 C dxz + 23 -0.615806 1 Fe dxz 113 0.428561 7 C dxz + 38 0.416753 2 C dxz 53 0.416753 3 C dxz + 37 0.312577 2 C dxy 52 -0.312577 3 C dxy + 100 -0.300556 6 C dyz 173 0.296807 11 O dxz - Vector 116 Occ=0.000000D+00 E= 1.199370D+00 Symmetry=e" - MO Center= 6.3D-02, -5.1D-01, 4.0D-15, r^2= 4.7D+00 + Vector 116 Occ=0.000000D+00 E= 1.199393D+00 Symmetry=e" + MO Center= -3.4D-01, 3.8D-01, -1.4D-12, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.977791 8 C dxz 23 -0.583888 1 Fe dxz - 98 0.558744 6 C dxz 115 0.470502 7 C dyz - 113 0.452984 7 C dxz 38 0.393683 2 C dxz - 53 0.393683 3 C dxz 37 0.386879 2 C dxy - 52 -0.386879 3 C dxy 173 0.311572 11 O dxz + 115 0.973977 7 C dyz 100 0.710154 6 C dyz + 25 -0.615806 1 Fe dyz 130 0.419676 8 C dyz + 40 0.416753 2 C dyz 55 0.416753 3 C dyz + 98 -0.339496 6 C dxz 37 0.295689 2 C dxy + 52 -0.295689 3 C dxy 160 0.291132 10 O dyz - Vector 117 Occ=0.000000D+00 E= 1.256000D+00 Symmetry=a2' - MO Center= -3.6D-16, -9.2D-16, 1.4D-17, r^2= 5.1D+00 + Vector 117 Occ=0.000000D+00 E= 1.255603D+00 Symmetry=a2' + MO Center= -2.9D-15, -4.2D-16, -5.2D-18, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.795690 7 C dxy 127 -0.795690 8 C dxy - 96 -0.459392 6 C dxx 99 0.459392 6 C dyy - 111 0.229696 7 C dxx 114 -0.229696 7 C dyy - 126 0.229696 8 C dxx 129 -0.229696 8 C dyy - 157 -0.206916 10 O dxy 172 0.206916 11 O dxy + 112 0.795542 7 C dxy 127 -0.795542 8 C dxy + 96 -0.459306 6 C dxx 99 0.459306 6 C dyy + 111 0.229653 7 C dxx 114 -0.229653 7 C dyy + 126 0.229653 8 C dxx 129 -0.229653 8 C dyy + 157 -0.207057 10 O dxy 172 0.207057 11 O dxy - Vector 118 Occ=0.000000D+00 E= 1.263040D+00 Symmetry=e' - MO Center= -1.6D-01, 4.6D-02, -4.0D-15, r^2= 5.8D+00 + Vector 118 Occ=0.000000D+00 E= 1.263003D+00 Symmetry=e' + MO Center= -1.2D-01, -1.2D-01, -2.6D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.695280 1 Fe dxy 104 1.665087 7 C s - 21 -1.429370 1 Fe dxx 24 1.429370 1 Fe dyy - 123 1.066891 8 C px 149 0.979407 10 O s - 93 0.937251 6 C px 12 0.902067 1 Fe px - 89 -0.849372 6 C s 119 -0.815715 8 C s + 21 1.662988 1 Fe dxx 24 -1.662988 1 Fe dyy + 104 -1.448248 7 C s 119 1.445403 8 C s + 149 -0.850870 10 O s 164 0.849198 11 O s + 93 -0.830654 6 C px 94 0.829155 6 C py + 109 0.704787 7 C py 123 -0.707857 8 C px - Vector 119 Occ=0.000000D+00 E= 1.263040D+00 Symmetry=e' - MO Center= 1.6D-01, -4.6D-02, -4.3D-14, r^2= 5.8D+00 + Vector 119 Occ=0.000000D+00 E= 1.263003D+00 Symmetry=e' + MO Center= 1.2D-01, 1.2D-01, 2.3D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.858740 1 Fe dxy 119 1.451724 8 C s - 89 -1.432292 6 C s 109 1.135490 7 C py - 13 0.902067 1 Fe py 164 0.853906 11 O s - 21 0.847640 1 Fe dxx 24 -0.847640 1 Fe dyy - 134 -0.842476 9 O s 94 0.800052 6 C py + 22 3.325975 1 Fe dxy 89 -1.670650 6 C s + 134 -0.981534 9 O s 109 0.902459 7 C py + 123 0.900053 8 C px 119 0.837789 8 C s + 104 0.832861 7 C s 12 0.660612 1 Fe px + 13 0.662866 1 Fe py 37 -0.638938 2 C dxy - Vector 120 Occ=0.000000D+00 E= 1.354617D+00 Symmetry=e" - MO Center= -2.1D-01, 2.2D-02, -2.7D-16, r^2= 5.4D+00 + Vector 120 Occ=0.000000D+00 E= 1.354627D+00 Symmetry=e" + MO Center= 5.2D-02, -2.1D-01, -4.4D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.227235 1 Fe dyz 23 1.147597 1 Fe dxz - 34 -0.946156 2 C py 49 0.946156 3 C py - 115 -0.794649 7 C dyz 95 -0.662207 6 C pz - 98 0.616579 6 C dxz 125 0.603720 8 C pz - 128 -0.568991 8 C dxz 40 0.543659 2 C dyz + 23 3.303207 1 Fe dxz 33 -0.968902 2 C px + 48 0.968902 3 C px 25 0.911518 1 Fe dyz + 128 -0.786773 8 C dxz 95 -0.637424 6 C pz + 100 0.639714 6 C dyz 110 0.631965 7 C pz + 38 0.556620 2 C dxz 53 0.556620 3 C dxz - Vector 121 Occ=0.000000D+00 E= 1.354617D+00 Symmetry=e" - MO Center= 2.1D-01, -2.2D-02, -6.1D-15, r^2= 5.4D+00 + Vector 121 Occ=0.000000D+00 E= 1.354627D+00 Symmetry=e" + MO Center= -5.2D-02, 2.1D-01, -1.2D-14, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.227235 1 Fe dxz 25 -1.147597 1 Fe dyz - 33 -0.946156 2 C px 48 0.946156 3 C px - 110 0.730883 7 C pz 100 0.694924 6 C dyz - 113 0.574330 7 C dxz 128 -0.561465 8 C dxz - 38 0.543659 2 C dxz 53 0.543659 3 C dxz + 25 3.303207 1 Fe dyz 34 -0.968902 2 C py + 49 0.968902 3 C py 23 -0.911518 1 Fe dxz + 125 0.732882 8 C pz 98 0.702162 6 C dxz + 115 -0.601628 7 C dyz 130 0.560471 8 C dyz + 40 0.556620 2 C dyz 55 0.556620 3 C dyz - Vector 122 Occ=0.000000D+00 E= 1.356888D+00 Symmetry=a1' - MO Center= -1.1D-15, -7.7D-15, -4.5D-15, r^2= 5.7D+00 + Vector 122 Occ=0.000000D+00 E= 1.357036D+00 Symmetry=a1' + MO Center= -2.1D-14, -7.6D-14, -1.0D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.201633 1 Fe dzz 35 -0.752772 2 C pz - 50 0.752772 3 C pz 89 -0.665957 6 C s - 104 -0.665957 7 C s 119 -0.665957 8 C s - 108 -0.529900 7 C px 124 -0.529900 8 C py - 29 0.519077 2 C s 44 0.519077 3 C s + 26 1.201378 1 Fe dzz 35 -0.753649 2 C pz + 50 0.753649 3 C pz 89 -0.671139 6 C s + 104 -0.671139 7 C s 119 -0.671139 8 C s + 108 -0.529788 7 C px 124 -0.529788 8 C py + 29 0.520309 2 C s 44 0.520309 3 C s - Vector 123 Occ=0.000000D+00 E= 1.402966D+00 Symmetry=e' - MO Center= 1.9D-02, -1.6D-01, -2.0D-13, r^2= 5.6D+00 + Vector 123 Occ=0.000000D+00 E= 1.402835D+00 Symmetry=e' + MO Center= -1.1D-01, -1.2D-01, -2.1D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 1.011248 11 O s 21 0.969675 1 Fe dxx - 24 -0.969675 1 Fe dyy 22 0.939667 1 Fe dxy - 40 0.774603 2 C dyz 55 -0.774603 3 C dyz - 109 0.644459 7 C py 93 -0.588064 6 C px - 149 -0.569146 10 O s 94 0.478913 6 C py + 21 1.073110 1 Fe dxx 24 -1.073110 1 Fe dyy + 164 0.894514 11 O s 149 -0.873378 10 O s + 40 0.591229 2 C dyz 55 -0.591229 3 C dyz + 93 -0.593255 6 C px 94 0.588141 6 C py + 38 -0.567240 2 C dxz 53 0.567240 3 C dxz - Vector 124 Occ=0.000000D+00 E= 1.402966D+00 Symmetry=e' - MO Center= -1.9D-02, 1.6D-01, 3.3D-15, r^2= 5.6D+00 + Vector 124 Occ=0.000000D+00 E= 1.402835D+00 Symmetry=e' + MO Center= 1.1D-01, 1.2D-01, 2.7D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.939350 1 Fe dxy 134 -0.912441 9 O s - 149 0.839092 10 O s 123 0.810989 8 C px - 38 0.774603 2 C dxz 53 -0.774603 3 C dxz - 37 -0.505633 2 C dxy 52 -0.505633 3 C dxy - 109 0.492486 7 C py 21 -0.469833 1 Fe dxx + 22 2.146219 1 Fe dxy 134 -1.020693 9 O s + 123 0.728950 8 C px 109 0.713863 7 C py + 38 0.591229 2 C dxz 53 -0.591229 3 C dxz + 40 0.567240 2 C dyz 55 -0.567240 3 C dyz + 37 -0.561361 2 C dxy 52 -0.561361 3 C dxy - Vector 125 Occ=0.000000D+00 E= 1.407706D+00 Symmetry=e" - MO Center= -1.5D-01, -3.2D-01, 1.2D-13, r^2= 5.2D+00 + Vector 125 Occ=0.000000D+00 E= 1.407623D+00 Symmetry=e" + MO Center= 3.3D-01, -9.6D-02, 4.2D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.123298 1 Fe dyz 23 -0.784551 1 Fe dxz - 34 -0.780012 2 C py 49 0.780012 3 C py - 40 0.682342 2 C dyz 55 0.682342 3 C dyz - 130 -0.644039 8 C dyz 33 0.544788 2 C px - 48 -0.544788 3 C px 113 0.522361 7 C dxz + 25 1.324578 1 Fe dyz 34 -0.920345 2 C py + 49 0.920345 3 C py 40 0.805393 2 C dyz + 55 0.805393 3 C dyz 130 -0.601076 8 C dyz + 100 -0.440921 6 C dyz 98 -0.426662 6 C dxz + 23 0.342616 1 Fe dxz 125 -0.343066 8 C pz - Vector 126 Occ=0.000000D+00 E= 1.407706D+00 Symmetry=e" - MO Center= 1.5D-01, 3.2D-01, 5.3D-14, r^2= 5.2D+00 + Vector 126 Occ=0.000000D+00 E= 1.407623D+00 Symmetry=e" + MO Center= -3.3D-01, 9.6D-02, -4.3D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.123298 1 Fe dxz 25 0.784551 1 Fe dyz - 33 -0.780012 2 C px 48 0.780012 3 C px - 38 0.682342 2 C dxz 53 0.682342 3 C dxz - 34 -0.544788 2 C py 49 0.544788 3 C py - 98 -0.497647 6 C dxz 100 -0.492657 6 C dyz + 23 1.324578 1 Fe dxz 33 -0.920345 2 C px + 48 0.920345 3 C px 38 0.805393 2 C dxz + 53 0.805393 3 C dxz 113 -0.687735 7 C dxz + 110 -0.394162 7 C pz 25 -0.342616 1 Fe dyz + 63 0.336467 4 O px 78 -0.336467 5 O px - Vector 127 Occ=0.000000D+00 E= 1.450956D+00 Symmetry=e' - MO Center= -4.0D-01, 1.1D+00, -7.8D-16, r^2= 8.3D+00 + Vector 127 Occ=0.000000D+00 E= 1.450718D+00 Symmetry=e' + MO Center= 1.2D+00, 2.6D-01, -2.9D-16, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 4.090749 1 Fe dxy 149 -3.692105 10 O s - 134 3.519106 9 O s 104 3.138049 7 C s - 89 -2.991011 6 C s 123 1.652678 8 C px - 94 -1.571167 6 C py 21 -1.297003 1 Fe dxx - 24 1.297003 1 Fe dyy 148 -1.223704 10 O s + 22 4.654590 1 Fe dxy 134 4.001592 9 O s + 89 -3.400167 6 C s 164 -3.002613 11 O s + 119 2.551331 8 C s 109 1.717687 7 C py + 123 1.444679 8 C px 93 -1.382463 6 C px + 133 1.326444 9 O s 149 -0.998979 10 O s - Vector 128 Occ=0.000000D+00 E= 1.450956D+00 Symmetry=e' - MO Center= 4.0D-01, -1.1D+00, 4.0D-16, r^2= 8.3D+00 + Vector 128 Occ=0.000000D+00 E= 1.450718D+00 Symmetry=e' + MO Center= -1.2D+00, -2.6D-01, 3.6D-14, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 4.163394 11 O s 119 -3.538614 8 C s - 22 -2.594006 1 Fe dxy 134 -2.231519 9 O s - 21 -2.045374 1 Fe dxx 24 2.045374 1 Fe dyy - 149 -1.931876 10 O s 89 1.896646 6 C s - 104 1.641968 7 C s 93 1.613822 6 C px + 149 4.043879 10 O s 104 -3.436099 7 C s + 164 -2.887081 11 O s 119 2.453163 8 C s + 21 2.327295 1 Fe dxx 24 -2.327295 1 Fe dyy + 108 1.546815 7 C px 94 1.476697 6 C py + 22 -1.345570 1 Fe dxy 124 -1.350445 8 C py - Vector 129 Occ=0.000000D+00 E= 1.479623D+00 Symmetry=a2" - MO Center= -2.5D-14, -1.5D-15, 6.9D-14, r^2= 8.4D+00 + Vector 129 Occ=0.000000D+00 E= 1.479489D+00 Symmetry=a2" + MO Center= -1.2D-13, 1.3D-14, -1.2D-14, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.520721 2 C s 44 -3.520721 3 C s - 59 -3.284240 4 O s 74 3.284240 5 O s - 14 -2.887554 1 Fe pz 58 -1.183356 4 O s - 73 1.183356 5 O s 65 0.753500 4 O pz - 80 0.753500 5 O pz 113 0.502016 7 C dxz + 29 3.532073 2 C s 44 -3.532073 3 C s + 59 -3.299334 4 O s 74 3.299334 5 O s + 14 -2.883519 1 Fe pz 58 -1.188365 4 O s + 73 1.188365 5 O s 65 0.756333 4 O pz + 80 0.756333 5 O pz 113 0.497783 7 C dxz - Vector 130 Occ=0.000000D+00 E= 1.506797D+00 Symmetry=a2" - MO Center= -5.5D-14, -9.1D-15, 2.0D-13, r^2= 6.7D+00 + Vector 130 Occ=0.000000D+00 E= 1.506683D+00 Symmetry=a2" + MO Center= 1.4D-13, -3.8D-14, -1.2D-14, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 2.278211 4 O s 74 -2.278211 5 O s - 29 -1.646878 2 C s 44 1.646878 3 C s - 58 0.750917 4 O s 73 -0.750917 5 O s - 14 -0.704836 1 Fe pz 113 0.665034 7 C dxz - 130 0.665034 8 C dyz 95 0.614972 6 C pz + 59 2.256759 4 O s 74 -2.256759 5 O s + 29 -1.623040 2 C s 44 1.623040 3 C s + 58 0.743224 4 O s 73 -0.743224 5 O s + 14 -0.724457 1 Fe pz 113 0.668525 7 C dxz + 130 0.668525 8 C dyz 95 0.614381 6 C pz - Vector 131 Occ=0.000000D+00 E= 1.522258D+00 Symmetry=e' - MO Center= 6.5D-01, 4.3D-02, -6.3D-16, r^2= 5.5D+00 + Vector 131 Occ=0.000000D+00 E= 1.522082D+00 Symmetry=e' + MO Center= 6.0D-01, 2.5D-01, 1.3D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.819627 1 Fe px 104 1.176471 7 C s - 94 0.957743 6 C py 21 0.927048 1 Fe dxx - 24 -0.927048 1 Fe dyy 123 -0.841629 8 C px - 13 -0.825518 1 Fe py 149 -0.775689 10 O s - 127 -0.762079 8 C dxy 119 -0.756953 8 C s + 12 1.655260 1 Fe px 13 -1.119607 1 Fe py + 104 1.124767 7 C s 21 0.974884 1 Fe dxx + 24 -0.974884 1 Fe dyy 94 0.938111 6 C py + 119 -0.899196 8 C s 93 -0.794327 6 C px + 149 -0.742093 10 O s 123 -0.684556 8 C px - Vector 132 Occ=0.000000D+00 E= 1.522258D+00 Symmetry=e' - MO Center= -6.5D-01, -4.3D-02, -1.2D-14, r^2= 5.5D+00 + Vector 132 Occ=0.000000D+00 E= 1.522082D+00 Symmetry=e' + MO Center= -6.0D-01, -2.5D-01, -5.3D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.854096 1 Fe dxy 13 1.819627 1 Fe py - 109 -1.209619 7 C py 89 -1.116263 6 C s - 119 0.921445 8 C s 112 -0.910303 7 C dxy - 123 -0.870866 8 C px 12 0.825518 1 Fe px - 134 0.735992 9 O s 93 0.664523 6 C px + 22 1.949767 1 Fe dxy 13 -1.655260 1 Fe py + 109 1.184327 7 C py 89 1.168536 6 C s + 12 -1.119607 1 Fe px 123 1.001487 8 C px + 112 0.860464 7 C dxy 119 -0.779618 8 C s + 134 -0.770970 9 O s 127 0.662459 8 C dxy - Vector 133 Occ=0.000000D+00 E= 1.526535D+00 Symmetry=a1' - MO Center= 9.5D-15, 1.7D-14, 4.0D-14, r^2= 9.2D+00 + Vector 133 Occ=0.000000D+00 E= 1.526269D+00 Symmetry=a1' + MO Center= -5.4D-13, 4.2D-13, -1.4D-14, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.060015 1 Fe s 89 -4.158625 6 C s - 104 -4.158625 7 C s 119 -4.158625 8 C s - 26 3.939417 1 Fe dzz 5 -3.394611 1 Fe s - 29 -2.980153 2 C s 44 -2.980153 3 C s - 134 2.855097 9 O s 149 2.855097 10 O s + 4 5.058241 1 Fe s 89 -4.158034 6 C s + 104 -4.158034 7 C s 119 -4.158034 8 C s + 26 3.934931 1 Fe dzz 5 -3.392266 1 Fe s + 29 -2.978469 2 C s 44 -2.978469 3 C s + 134 2.856728 9 O s 149 2.856728 10 O s - Vector 134 Occ=0.000000D+00 E= 1.606120D+00 Symmetry=a1' - MO Center= 4.4D-14, 2.8D-14, -3.0D-13, r^2= 1.0D+01 + Vector 134 Occ=0.000000D+00 E= 1.605919D+00 Symmetry=a1' + MO Center= 5.0D-14, -2.6D-15, 5.7D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 6.327810 1 Fe dzz 29 -6.152976 2 C s - 44 -6.152976 3 C s 4 5.899817 1 Fe s - 5 -4.859617 1 Fe s 59 3.408327 4 O s - 74 3.408327 5 O s 134 -1.430292 9 O s - 149 -1.430292 10 O s 164 -1.430292 11 O s + 26 6.329632 1 Fe dzz 29 -6.155016 2 C s + 44 -6.155016 3 C s 4 5.899429 1 Fe s + 5 -4.856999 1 Fe s 59 3.410308 4 O s + 74 3.410308 5 O s 134 -1.428096 9 O s + 149 -1.428096 10 O s 164 -1.428096 11 O s - Vector 135 Occ=0.000000D+00 E= 1.752442D+00 Symmetry=a1' - MO Center= 3.8D-14, 1.2D-14, 3.5D-14, r^2= 9.4D+00 + Vector 135 Occ=0.000000D+00 E= 1.752454D+00 Symmetry=a1' + MO Center= 2.5D-14, -2.3D-14, -3.5D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.046177 1 Fe s 4 -6.361730 1 Fe s - 21 -3.267692 1 Fe dxx 24 -3.267692 1 Fe dyy - 59 3.282280 4 O s 74 3.282280 5 O s - 29 -3.123258 2 C s 44 -3.123258 3 C s - 35 -1.994309 2 C pz 50 1.994309 3 C pz + 5 7.050424 1 Fe s 4 -6.368101 1 Fe s + 21 -3.268857 1 Fe dxx 24 -3.268857 1 Fe dyy + 59 3.282451 4 O s 74 3.282451 5 O s + 29 -3.123530 2 C s 44 -3.123530 3 C s + 35 -1.994387 2 C pz 50 1.994387 3 C pz - Vector 136 Occ=0.000000D+00 E= 1.832676D+00 Symmetry=e' - MO Center= 1.8D-01, -6.1D-01, -3.1D-15, r^2= 8.2D+00 + Vector 136 Occ=0.000000D+00 E= 1.832804D+00 Symmetry=e' + MO Center= 5.7D-01, -2.6D-01, -4.7D-16, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.481010 1 Fe dxy 176 -0.472921 11 O dzz - 67 0.437026 4 O dxy 82 0.437026 5 O dxy - 171 0.421838 11 O dxx 21 0.404558 1 Fe dxx - 24 -0.404558 1 Fe dyy 66 0.367564 4 O dxx - 69 -0.367564 4 O dyy 81 0.367564 5 O dxx + 22 0.772538 1 Fe dxy 67 0.706780 4 O dxy + 82 0.706780 5 O dxy 176 -0.424277 11 O dzz + 37 -0.393676 2 C dxy 52 -0.393676 3 C dxy + 142 0.383564 9 O dxy 146 0.385214 9 O dzz + 171 0.385185 11 O dxx 109 0.378847 7 C py - Vector 137 Occ=0.000000D+00 E= 1.832676D+00 Symmetry=e' - MO Center= -1.8D-01, 6.1D-01, -2.5D-16, r^2= 8.2D+00 + Vector 137 Occ=0.000000D+00 E= 1.832804D+00 Symmetry=e' + MO Center= -5.7D-01, 2.6D-01, 2.1D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.809116 1 Fe dxy 67 0.735129 4 O dxy - 82 0.735129 5 O dxy 161 -0.412579 10 O dzz - 37 -0.409591 2 C dxy 52 -0.409591 3 C dxy - 146 0.406545 9 O dzz 142 0.403943 9 O dxy - 123 0.384458 8 C px 159 0.374725 10 O dyy + 22 0.536483 1 Fe dxy 67 0.490819 4 O dxy + 82 0.490819 5 O dxy 161 -0.467360 10 O dzz + 159 0.418872 10 O dyy 21 -0.386269 1 Fe dxx + 24 0.386269 1 Fe dyy 66 -0.353390 4 O dxx + 69 0.353390 4 O dyy 81 -0.353390 5 O dxx - Vector 138 Occ=0.000000D+00 E= 1.832730D+00 Symmetry=a1" - MO Center= -1.3D-15, -6.4D-16, 3.4D-17, r^2= 8.9D+00 + Vector 138 Occ=0.000000D+00 E= 1.833023D+00 Symmetry=a1" + MO Center= 5.4D-14, 1.8D-14, -1.6D-17, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 160 0.951125 10 O dyz 173 -0.951125 11 O dxz - 143 0.696272 9 O dxz 145 -0.696272 9 O dyz - 115 -0.427786 7 C dyz 128 0.427786 8 C dxz - 98 -0.313161 6 C dxz 100 0.313161 6 C dyz - 158 0.254853 10 O dxz 175 -0.254853 11 O dyz + 160 0.951149 10 O dyz 173 -0.951149 11 O dxz + 143 0.696289 9 O dxz 145 -0.696289 9 O dyz + 115 -0.427703 7 C dyz 128 0.427703 8 C dxz + 98 -0.313100 6 C dxz 100 0.313100 6 C dyz + 158 0.254860 10 O dxz 175 -0.254860 11 O dyz - Vector 139 Occ=0.000000D+00 E= 1.833116D+00 Symmetry=e" - MO Center= -2.3D-04, -1.2D-02, -3.2D-15, r^2= 8.6D+00 + Vector 139 Occ=0.000000D+00 E= 1.833148D+00 Symmetry=e" + MO Center= -8.1D-03, 9.0D-03, -4.4D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.549900 4 O dxx 69 -0.549900 4 O dyy - 81 -0.549900 5 O dxx 84 0.549900 5 O dyy - 67 0.443303 4 O dxy 82 -0.443303 5 O dxy - 25 -0.345581 1 Fe dyz 36 -0.281161 2 C dxx - 39 0.281161 2 C dyy 51 0.281161 3 C dxx + 67 0.860419 4 O dxy 82 -0.860419 5 O dxy + 37 -0.439919 2 C dxy 52 0.439919 3 C dxy + 66 -0.407970 4 O dxx 69 0.407970 4 O dyy + 81 0.407970 5 O dxx 84 -0.407970 5 O dyy + 23 -0.375452 1 Fe dxz 110 -0.225841 7 C pz - Vector 140 Occ=0.000000D+00 E= 1.833116D+00 Symmetry=e" - MO Center= 2.3D-04, 1.2D-02, -4.0D-16, r^2= 8.6D+00 + Vector 140 Occ=0.000000D+00 E= 1.833148D+00 Symmetry=e" + MO Center= 8.1D-03, -9.0D-03, -1.7D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.099800 4 O dxy 82 -1.099800 5 O dxy - 37 -0.562322 2 C dxy 52 0.562322 3 C dxy - 23 -0.345581 1 Fe dxz 66 -0.221652 4 O dxx - 69 0.221652 4 O dyy 81 0.221652 5 O dxx - 84 -0.221652 5 O dyy 95 0.218515 6 C pz + 67 0.815941 4 O dxy 82 -0.815941 5 O dxy + 66 0.430210 4 O dxx 69 -0.430210 4 O dyy + 81 -0.430210 5 O dxx 84 0.430210 5 O dyy + 37 -0.417178 2 C dxy 52 0.417178 3 C dxy + 25 -0.375452 1 Fe dyz 125 -0.229075 8 C pz - Vector 141 Occ=0.000000D+00 E= 1.844114D+00 Symmetry=e" - MO Center= 6.2D-01, -1.3D+00, 6.6D-17, r^2= 6.8D+00 + Vector 141 Occ=0.000000D+00 E= 1.844399D+00 Symmetry=e" + MO Center= -8.0D-01, -1.1D+00, 7.7D-16, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 173 1.315488 11 O dxz 128 -0.687265 8 C dxz - 23 0.653612 1 Fe dxz 145 -0.576982 9 O dyz - 143 0.551879 9 O dxz 160 0.550172 10 O dyz - 175 0.354716 11 O dyz 100 0.319039 6 C dyz - 115 -0.294839 7 C dyz 98 -0.271383 6 C dxz + 173 1.201509 11 O dxz 160 1.085959 10 O dyz + 128 -0.631519 8 C dxz 115 -0.572286 7 C dyz + 23 0.507555 1 Fe dxz 25 0.425140 1 Fe dyz + 175 0.312419 11 O dyz 158 0.278015 10 O dxz + 95 -0.183424 6 C pz 130 -0.151113 8 C dyz - Vector 142 Occ=0.000000D+00 E= 1.844114D+00 Symmetry=e" - MO Center= -6.2D-01, 1.3D+00, -1.2D-17, r^2= 6.8D+00 + Vector 142 Occ=0.000000D+00 E= 1.844399D+00 Symmetry=e" + MO Center= 8.0D-01, 1.1D+00, 5.9D-17, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 160 1.202641 10 O dyz 143 -0.795586 9 O dxz - 145 0.777572 9 O dyz 25 0.653612 1 Fe dyz - 115 -0.625805 7 C dyz 98 0.428498 6 C dxz - 100 -0.394302 6 C dyz 158 0.331568 10 O dxz - 113 -0.185380 7 C dxz 125 0.183370 8 C pz + 143 0.965779 9 O dxz 145 -0.963064 9 O dyz + 160 -0.754906 10 O dyz 173 0.552780 11 O dxz + 25 -0.507555 1 Fe dyz 98 -0.506851 6 C dxz + 100 0.501692 6 C dyz 23 0.425140 1 Fe dxz + 115 0.388354 7 C dyz 128 -0.281983 8 C dxz - Vector 143 Occ=0.000000D+00 E= 1.854108D+00 Symmetry=e' - MO Center= -3.8D-01, -6.8D-01, -5.8D-16, r^2= 7.9D+00 + Vector 143 Occ=0.000000D+00 E= 1.854335D+00 Symmetry=e' + MO Center= -2.2D-01, 7.6D-01, -3.3D-15, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 0.550930 8 C s 104 -0.468836 7 C s - 171 0.463178 11 O dxx 176 -0.434631 11 O dzz - 159 -0.395650 10 O dyy 66 -0.386868 4 O dxx - 69 0.386868 4 O dyy 81 -0.386868 5 O dxx - 84 0.386868 5 O dyy 164 -0.388318 11 O s + 67 0.666632 4 O dxy 82 0.666632 5 O dxy + 104 -0.520357 7 C s 89 0.512835 6 C s + 159 -0.434877 10 O dyy 142 -0.429028 9 O dxy + 161 0.411035 10 O dzz 146 -0.405093 9 O dzz + 149 0.369568 10 O s 134 -0.364226 9 O s - Vector 144 Occ=0.000000D+00 E= 1.854108D+00 Symmetry=e' - MO Center= 3.8D-01, 6.8D-01, 7.1D-16, r^2= 7.9D+00 + Vector 144 Occ=0.000000D+00 E= 1.854335D+00 Symmetry=e' + MO Center= 2.2D-01, -7.6D-01, -9.8D-17, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.773737 4 O dxy 82 0.773737 5 O dxy - 89 0.588762 6 C s 142 -0.490653 9 O dxy - 146 -0.464477 9 O dzz 37 -0.419314 2 C dxy - 52 -0.419314 3 C dxy 134 -0.414984 9 O s - 104 -0.365476 7 C s 101 0.334160 6 C dzz + 119 0.596514 8 C s 171 0.501260 11 O dxx + 176 -0.471191 11 O dzz 164 -0.423656 11 O s + 67 -0.396171 4 O dxy 82 -0.396171 5 O dxy + 131 0.338331 8 C dzz 66 -0.333316 4 O dxx + 69 0.333316 4 O dyy 81 -0.333316 5 O dxx - Vector 145 Occ=0.000000D+00 E= 1.867265D+00 Symmetry=a1' - MO Center= -1.7D-15, -8.7D-16, 1.8D-15, r^2= 8.5D+00 + Vector 145 Occ=0.000000D+00 E= 1.867513D+00 Symmetry=a1' + MO Center= -2.3D-16, -7.5D-16, -3.0D-15, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.457652 2 C s 44 1.457652 3 C s - 26 -0.994486 1 Fe dzz 59 -0.941097 4 O s - 74 -0.941097 5 O s 146 0.477319 9 O dzz - 161 0.477319 10 O dzz 176 0.477319 11 O dzz - 142 0.444092 9 O dxy 159 -0.410645 10 O dyy + 29 1.451275 2 C s 44 1.451275 3 C s + 26 -0.993436 1 Fe dzz 59 -0.936057 4 O s + 74 -0.936057 5 O s 146 0.476545 9 O dzz + 161 0.476545 10 O dzz 176 0.476545 11 O dzz + 142 0.444163 9 O dxy 159 -0.411443 10 O dyy - Vector 146 Occ=0.000000D+00 E= 2.065724D+00 Symmetry=a2" - MO Center= 1.9D-15, 1.1D-15, -1.7D-13, r^2= 5.6D+00 + Vector 146 Occ=0.000000D+00 E= 2.065864D+00 Symmetry=a2" + MO Center= 1.3D-15, 5.2D-16, -4.6D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.640816 1 Fe pz 29 -3.067989 2 C s - 44 3.067989 3 C s 35 1.485945 2 C pz - 50 1.485945 3 C pz 58 -0.817124 4 O s - 73 0.817124 5 O s 41 -0.809396 2 C dzz - 56 0.809396 3 C dzz 59 -0.694509 4 O s + 14 3.640923 1 Fe pz 29 -3.068502 2 C s + 44 3.068502 3 C s 35 1.485920 2 C pz + 50 1.485920 3 C pz 58 -0.816951 4 O s + 73 0.816951 5 O s 41 -0.809249 2 C dzz + 56 0.809249 3 C dzz 59 -0.694175 4 O s - Vector 147 Occ=0.000000D+00 E= 2.067129D+00 Symmetry=e' - MO Center= -4.1D-01, -7.9D-01, 5.6D-16, r^2= 4.6D+00 + Vector 147 Occ=0.000000D+00 E= 2.067389D+00 Symmetry=e' + MO Center= -8.9D-01, 7.4D-04, -2.9D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.193104 8 C s 104 -1.832556 7 C s - 13 1.579693 1 Fe py 12 -1.155407 1 Fe px - 124 0.949013 8 C py 163 0.904876 11 O s - 164 0.799316 11 O s 108 -0.783530 7 C px - 148 -0.756114 10 O s 127 -0.751096 8 C dxy + 104 2.330921 7 C s 12 1.807232 1 Fe px + 119 -1.430362 8 C s 108 1.015894 7 C px + 148 0.962022 10 O s 89 -0.900559 6 C s + 149 0.850223 10 O s 111 0.799996 7 C dxx + 112 -0.796873 7 C dxy 13 -0.747697 1 Fe py - Vector 148 Occ=0.000000D+00 E= 2.067129D+00 Symmetry=e' - MO Center= 4.1D-01, 7.9D-01, 3.3D-17, r^2= 4.6D+00 + Vector 148 Occ=0.000000D+00 E= 2.067389D+00 Symmetry=e' + MO Center= 8.9D-01, -7.4D-04, -6.1D-17, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.324216 6 C s 12 -1.579693 1 Fe px - 97 1.586891 6 C dxy 104 -1.474351 7 C s - 13 -1.155407 1 Fe py 22 -1.082538 1 Fe dxy - 133 0.958973 9 O s 119 -0.849865 8 C s - 134 0.847102 9 O s 93 -0.756625 6 C px + 89 2.171578 6 C s 119 -1.865696 8 C s + 13 -1.807232 1 Fe py 97 1.483042 6 C dxy + 22 -1.011501 1 Fe dxy 133 0.896258 9 O s + 124 -0.833886 8 C py 134 0.792101 9 O s + 163 -0.770013 11 O s 12 -0.747697 1 Fe px - Vector 149 Occ=0.000000D+00 E= 2.100650D+00 Symmetry=a1' - MO Center= -1.4D-15, -1.5D-15, 2.0D-13, r^2= 4.9D+00 + Vector 149 Occ=0.000000D+00 E= 2.100852D+00 Symmetry=a1' + MO Center= 1.3D-14, -6.4D-15, 4.3D-13, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.150083 2 C s 44 2.150083 3 C s - 26 -1.045889 1 Fe dzz 89 -0.897984 6 C s - 104 -0.897984 7 C s 119 -0.897984 8 C s - 97 -0.702495 6 C dxy 41 0.679722 2 C dzz - 56 0.679722 3 C dzz 58 0.577494 4 O s + 29 2.150377 2 C s 44 2.150377 3 C s + 26 -1.046490 1 Fe dzz 89 -0.897786 6 C s + 104 -0.897786 7 C s 119 -0.897786 8 C s + 97 -0.702502 6 C dxy 41 0.679682 2 C dzz + 56 0.679682 3 C dzz 58 0.577443 4 O s - Vector 150 Occ=0.000000D+00 E= 2.319145D+00 Symmetry=e" - MO Center= -4.2D-01, -5.5D-01, -6.1D-14, r^2= 8.2D+00 + Vector 150 Occ=0.000000D+00 E= 2.319274D+00 Symmetry=e" + MO Center= 6.7D-02, -6.8D-01, 2.5D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 -1.068852 11 O dyz 158 0.990441 10 O dxz - 70 -0.808421 4 O dyz 85 -0.808421 5 O dyz - 130 -0.773344 8 C dyz 113 0.717546 7 C dxz - 68 0.708920 4 O dxz 83 0.708920 5 O dxz - 40 -0.586740 2 C dyz 55 -0.586740 3 C dyz + 175 1.187243 11 O dyz 70 1.013957 4 O dyz + 85 1.013957 5 O dyz 130 0.856039 8 C dyz + 40 0.735887 2 C dyz 55 0.735887 3 C dyz + 158 -0.675457 10 O dxz 113 -0.491997 7 C dxz + 145 0.380351 9 O dyz 143 0.365750 9 O dxz - Vector 151 Occ=0.000000D+00 E= 2.319145D+00 Symmetry=e" - MO Center= 4.2D-01, 5.5D-01, -6.9D-16, r^2= 8.2D+00 + Vector 151 Occ=0.000000D+00 E= 2.319274D+00 Symmetry=e" + MO Center= -6.7D-02, 6.8D-01, -2.1D-16, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 0.872135 9 O dxz 145 0.871078 9 O dyz - 68 0.808421 4 O dxz 83 0.808421 5 O dxz - 70 0.708920 4 O dyz 85 0.708920 5 O dyz - 158 0.665392 10 O dxz 98 0.627551 6 C dxz - 100 0.629083 6 C dyz 38 0.586740 2 C dxz + 68 1.013957 4 O dxz 83 1.013957 5 O dxz + 158 0.981492 10 O dxz 143 0.791854 9 O dxz + 145 0.784945 9 O dyz 38 0.735887 2 C dxz + 53 0.735887 3 C dxz 113 0.703608 7 C dxz + 100 0.573111 6 C dyz 98 0.563115 6 C dxz - Vector 152 Occ=0.000000D+00 E= 2.338014D+00 Symmetry=a2' - MO Center= 4.6D-16, -7.0D-16, -1.4D-18, r^2= 8.7D+00 + Vector 152 Occ=0.000000D+00 E= 2.337673D+00 Symmetry=a2' + MO Center= -5.8D-15, -6.8D-15, -9.0D-19, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 157 1.069433 10 O dxy 172 -1.069433 11 O dxy - 112 0.776490 7 C dxy 127 -0.776490 8 C dxy - 141 -0.617437 9 O dxx 144 0.617437 9 O dyy - 96 -0.448307 6 C dxx 99 0.448307 6 C dyy - 154 0.346770 10 O py 168 -0.346770 11 O px + 157 1.069397 10 O dxy 172 -1.069397 11 O dxy + 112 0.776615 7 C dxy 127 -0.776615 8 C dxy + 141 -0.617416 9 O dxx 144 0.617416 9 O dyy + 96 -0.448379 6 C dxx 99 0.448379 6 C dyy + 154 0.346896 10 O py 168 -0.346896 11 O px - Vector 153 Occ=0.000000D+00 E= 2.346230D+00 Symmetry=e' - MO Center= 2.9D-03, -2.3D-01, -2.6D-14, r^2= 8.5D+00 + Vector 153 Occ=0.000000D+00 E= 2.346152D+00 Symmetry=e' + MO Center= 2.3D-01, 3.8D-02, 2.7D-16, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 1.268633 4 O dxz 83 -1.268633 5 O dxz - 38 0.974916 2 C dxz 53 -0.974916 3 C dxz - 172 0.625857 11 O dxy 70 0.516376 4 O dyz - 85 -0.516376 5 O dyz 127 0.423306 8 C dxy - 40 0.396824 2 C dyz 55 -0.396824 3 C dyz + 68 1.218554 4 O dxz 83 -1.218554 5 O dxz + 38 0.936182 2 C dxz 53 -0.936182 3 C dxz + 70 -0.623947 4 O dyz 85 0.623947 5 O dyz + 40 -0.479361 2 C dyz 55 0.479361 3 C dyz + 172 0.462018 11 O dxy 141 -0.347152 9 O dxx - Vector 154 Occ=0.000000D+00 E= 2.346230D+00 Symmetry=e' - MO Center= -2.9D-03, 2.3D-01, 5.9D-14, r^2= 8.5D+00 + Vector 154 Occ=0.000000D+00 E= 2.346152D+00 Symmetry=e' + MO Center= -2.3D-01, -3.8D-02, -8.4D-16, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 1.268633 4 O dyz 85 -1.268633 5 O dyz - 40 0.974916 2 C dyz 55 -0.974916 3 C dyz - 68 -0.516376 4 O dxz 83 0.516376 5 O dxz - 157 0.496412 10 O dxy 38 -0.396824 2 C dxz - 53 0.396824 3 C dxz 64 -0.352559 4 O py + 70 1.218554 4 O dyz 85 -1.218554 5 O dyz + 40 0.936182 2 C dyz 55 -0.936182 3 C dyz + 68 0.623947 4 O dxz 83 -0.623947 5 O dxz + 157 0.619090 10 O dxy 38 0.479361 2 C dxz + 53 -0.479361 3 C dxz 172 0.430163 11 O dxy - Vector 155 Occ=0.000000D+00 E= 2.392863D+00 Symmetry=a2" - MO Center= -4.9D-14, -1.9D-15, -3.2D-14, r^2= 8.4D+00 + Vector 155 Occ=0.000000D+00 E= 2.393072D+00 Symmetry=a2" + MO Center= -3.1D-16, 8.3D-16, -4.4D-16, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.555936 1 Fe pz 29 -1.337953 2 C s - 44 1.337953 3 C s 158 -1.142333 10 O dxz - 175 -1.142333 11 O dyz 113 -0.971071 7 C dxz - 130 -0.971071 8 C dyz 143 0.836246 9 O dxz - 145 0.836246 9 O dyz 98 0.710873 6 C dxz + 14 1.555153 1 Fe pz 29 -1.337527 2 C s + 44 1.337527 3 C s 158 -1.142395 10 O dxz + 175 -1.142395 11 O dyz 113 -0.970831 7 C dxz + 130 -0.970831 8 C dyz 143 0.836291 9 O dxz + 145 0.836291 9 O dyz 98 0.710698 6 C dxz - Vector 156 Occ=0.000000D+00 E= 2.403708D+00 Symmetry=e" - MO Center= 5.5D-01, 3.7D-01, 2.7D-14, r^2= 7.9D+00 + Vector 156 Occ=0.000000D+00 E= 2.403808D+00 Symmetry=e" + MO Center= 8.8D-02, -6.6D-01, -8.1D-16, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 -0.868686 9 O dxz 145 -0.868332 9 O dyz - 70 0.825551 4 O dyz 85 0.825551 5 O dyz - 68 0.685409 4 O dxz 83 0.685409 5 O dxz - 98 -0.685932 6 C dxz 100 -0.685675 6 C dyz - 175 -0.687926 11 O dyz 40 0.621545 2 C dyz + 175 1.190902 11 O dyz 70 -1.014855 4 O dyz + 85 -1.014855 5 O dyz 130 0.940019 8 C dyz + 40 -0.764001 2 C dyz 55 -0.764001 3 C dyz + 25 0.706950 1 Fe dyz 158 -0.662707 10 O dxz + 34 -0.626375 2 C py 49 0.626375 3 C py - Vector 157 Occ=0.000000D+00 E= 2.403708D+00 Symmetry=e" - MO Center= -5.5D-01, -3.7D-01, 4.2D-15, r^2= 7.9D+00 + Vector 157 Occ=0.000000D+00 E= 2.403808D+00 Symmetry=e" + MO Center= -8.8D-02, 6.6D-01, 1.5D-14, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 158 1.082771 10 O dxz 175 -0.972844 11 O dyz - 113 0.854973 7 C dxz 68 -0.825551 4 O dxz - 83 -0.825551 5 O dxz 130 -0.768163 8 C dyz - 70 0.685409 4 O dyz 85 0.685409 5 O dyz - 38 -0.621545 2 C dxz 53 -0.621545 3 C dxz + 68 1.014855 4 O dxz 83 1.014855 5 O dxz + 158 -0.992417 10 O dxz 113 -0.783370 7 C dxz + 143 -0.782315 9 O dxz 145 -0.784009 9 O dyz + 38 0.764001 2 C dxz 53 0.764001 3 C dxz + 23 -0.706950 1 Fe dxz 33 0.626375 2 C px - Vector 158 Occ=0.000000D+00 E= 2.438735D+00 Symmetry=e' - MO Center= 8.0D-01, 1.0D-01, 2.2D-15, r^2= 7.7D+00 + Vector 158 Occ=0.000000D+00 E= 2.438515D+00 Symmetry=e' + MO Center= 1.4D-01, 7.9D-01, 9.9D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.332275 7 C s 119 -1.566137 8 C s - 12 1.346088 1 Fe px 21 -1.243672 1 Fe dxx - 24 1.243672 1 Fe dyy 22 0.846673 1 Fe dxy - 172 -0.832785 11 O dxy 127 -0.784912 8 C dxy - 89 -0.766138 6 C s 123 0.762241 8 C px + 119 2.323392 8 C s 104 -1.605593 7 C s + 13 1.332359 1 Fe py 21 1.252945 1 Fe dxx + 24 -1.252945 1 Fe dyy 157 -0.810047 10 O dxy + 22 0.792949 1 Fe dxy 112 -0.767572 7 C dxy + 109 0.750845 7 C py 94 0.731008 6 C py - Vector 159 Occ=0.000000D+00 E= 2.438735D+00 Symmetry=e' - MO Center= -8.0D-01, -1.0D-01, 1.0D-16, r^2= 7.7D+00 + Vector 159 Occ=0.000000D+00 E= 2.438515D+00 Symmetry=e' + MO Center= -1.4D-01, -7.9D-01, -1.6D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.487343 1 Fe dxy 89 -2.250750 6 C s - 119 1.788870 8 C s 13 1.346088 1 Fe py - 157 -1.317289 10 O dxy 112 -1.094187 7 C dxy - 172 -1.021308 11 O dxy 109 0.875498 7 C py - 127 -0.776593 8 C dxy 12 0.662410 1 Fe px + 22 2.505891 1 Fe dxy 89 -2.268400 6 C s + 104 1.755832 7 C s 12 1.332359 1 Fe px + 172 -1.315351 11 O dxy 127 -1.090469 8 C dxy + 157 -1.038378 10 O dxy 123 0.869051 8 C px + 112 -0.793322 7 C dxy 13 0.691835 1 Fe py - Vector 160 Occ=0.000000D+00 E= 2.506000D+00 Symmetry=a1' - MO Center= 1.1D-12, 1.2D-12, 6.9D-14, r^2= 8.9D+00 + Vector 160 Occ=0.000000D+00 E= 2.505809D+00 Symmetry=a1' + MO Center= -1.8D-14, 1.1D-13, -9.8D-16, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.748083 1 Fe s 5 -4.825389 1 Fe s - 26 2.868582 1 Fe dzz 29 -2.469852 2 C s - 44 -2.469852 3 C s 3 -2.427265 1 Fe s - 89 -2.193581 6 C s 104 -2.193581 7 C s - 119 -2.193581 8 C s 21 2.011827 1 Fe dxx + 4 9.741414 1 Fe s 5 -4.823051 1 Fe s + 26 2.868013 1 Fe dzz 29 -2.469155 2 C s + 44 -2.469155 3 C s 3 -2.425648 1 Fe s + 89 -2.192052 6 C s 104 -2.192052 7 C s + 119 -2.192052 8 C s 21 2.010878 1 Fe dxx - Vector 161 Occ=0.000000D+00 E= 2.543287D+00 Symmetry=a1' - MO Center= 3.0D-14, -2.9D-15, 5.1D-14, r^2= 8.1D+00 + Vector 161 Occ=0.000000D+00 E= 2.543419D+00 Symmetry=a1' + MO Center= -2.4D-12, -5.3D-12, 1.3D-13, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 7.205220 1 Fe s 5 -3.479591 1 Fe s - 26 3.044980 1 Fe dzz 29 -2.533098 2 C s - 44 -2.533098 3 C s 3 -1.760413 1 Fe s - 89 -1.623083 6 C s 104 -1.623083 7 C s - 119 -1.623083 8 C s 21 1.252239 1 Fe dxx + 4 7.200225 1 Fe s 5 -3.477944 1 Fe s + 26 3.044526 1 Fe dzz 29 -2.532304 2 C s + 44 -2.532304 3 C s 3 -1.759391 1 Fe s + 89 -1.621402 6 C s 104 -1.621402 7 C s + 119 -1.621402 8 C s 21 1.251454 1 Fe dxx - Vector 162 Occ=0.000000D+00 E= 2.547399D+00 Symmetry=e' - MO Center= 5.5D-01, -1.1D+00, 6.8D-17, r^2= 8.0D+00 + Vector 162 Occ=0.000000D+00 E= 2.547347D+00 Symmetry=e' + MO Center= -1.1D+00, -4.6D-01, 1.4D-16, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 2.018270 11 O s 119 -1.540624 8 C s - 134 -1.194036 9 O s 13 -1.138848 1 Fe py - 121 1.069272 8 C py 129 -1.030769 8 C dyy - 169 0.988234 11 O py 89 0.911454 6 C s - 174 0.874652 11 O dyy 142 -0.865699 9 O dxy + 149 1.919040 10 O s 164 -1.525756 11 O s + 104 -1.466894 7 C s 119 1.166272 8 C s + 105 1.023809 7 C px 111 -1.028190 7 C dxx + 12 -0.958749 1 Fe px 153 0.925913 10 O px + 129 0.861822 8 C dyy 121 -0.819427 8 C py - Vector 163 Occ=0.000000D+00 E= 2.547399D+00 Symmetry=e' - MO Center= -5.5D-01, 1.1D+00, -2.1D-17, r^2= 8.0D+00 + Vector 163 Occ=0.000000D+00 E= 2.547347D+00 Symmetry=e' + MO Center= 1.1D+00, 4.6D-01, -2.5D-16, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 1.854626 10 O s 134 -1.641120 9 O s - 104 -1.415708 7 C s 89 1.252731 6 C s - 142 -1.189843 9 O dxy 12 -1.138848 1 Fe px - 105 0.978382 7 C px 153 0.918850 10 O px - 22 -0.910728 1 Fe dxy 111 -0.913045 7 C dxx + 134 1.988853 9 O s 89 -1.520259 6 C s + 142 1.443168 9 O dxy 164 -1.335021 11 O s + 22 1.104288 1 Fe dxy 119 1.020476 8 C s + 13 0.958749 1 Fe py 97 -0.903250 6 C dxy + 90 -0.780602 6 C px 91 -0.766275 6 C py - Vector 164 Occ=0.000000D+00 E= 2.575072D+00 Symmetry=a2" - MO Center= 4.8D-16, 2.4D-16, -7.8D-14, r^2= 9.3D+00 + Vector 164 Occ=0.000000D+00 E= 2.575128D+00 Symmetry=a2" + MO Center= 1.1D-15, 5.1D-16, 8.8D-15, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.454248 1 Fe pz 29 -1.912061 2 C s - 44 1.912061 3 C s 59 1.710065 4 O s - 74 -1.710065 5 O s 65 -1.041615 4 O pz - 80 -1.041615 5 O pz 41 -1.030530 2 C dzz - 56 1.030530 3 C dzz 32 -0.965897 2 C pz + 14 2.454774 1 Fe pz 29 -1.912221 2 C s + 44 1.912221 3 C s 59 1.709613 4 O s + 74 -1.709613 5 O s 65 -1.041579 4 O pz + 80 -1.041579 5 O pz 41 -1.030662 2 C dzz + 56 1.030662 3 C dzz 32 -0.965840 2 C pz - Vector 165 Occ=0.000000D+00 E= 2.657924D+00 Symmetry=a1' - MO Center= 4.8D-15, 1.2D-14, -3.4D-14, r^2= 8.5D+00 + Vector 165 Occ=0.000000D+00 E= 2.658072D+00 Symmetry=a1' + MO Center= -3.0D-14, -2.9D-14, -1.2D-13, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.671160 1 Fe s 29 -1.652363 2 C s - 44 -1.652363 3 C s 89 -1.547630 6 C s - 104 -1.547630 7 C s 119 -1.547630 8 C s - 3 -1.363731 1 Fe s 5 -1.267541 1 Fe s - 59 0.882047 4 O s 74 0.882047 5 O s + 4 5.683455 1 Fe s 29 -1.655819 2 C s + 44 -1.655819 3 C s 89 -1.549673 6 C s + 104 -1.549673 7 C s 119 -1.549673 8 C s + 3 -1.367000 1 Fe s 5 -1.273438 1 Fe s + 59 0.881219 4 O s 74 0.881219 5 O s - Vector 166 Occ=0.000000D+00 E= 2.947148D+00 Symmetry=e' - MO Center= -8.4D-01, 5.1D-01, 3.5D-16, r^2= 4.4D+00 + Vector 166 Occ=0.000000D+00 E= 2.947142D+00 Symmetry=e' + MO Center= 1.3D-01, -9.7D-01, 1.0D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.829145 7 C s 89 -1.765095 6 C s - 103 1.337027 7 C s 111 -1.273080 7 C dxx - 114 -1.196086 7 C dyy 116 -1.158776 7 C dzz - 108 1.124964 7 C px 119 -1.064050 8 C s - 12 0.981551 1 Fe px 88 -0.834167 6 C s + 119 2.851877 8 C s 104 -1.580518 7 C s + 118 1.347995 8 C s 129 -1.279685 8 C dyy + 89 -1.271359 6 C s 126 -1.209726 8 C dxx + 131 -1.168422 8 C dzz 124 1.137639 8 C py + 13 0.937072 1 Fe py 103 -0.747062 7 C s - Vector 167 Occ=0.000000D+00 E= 2.947148D+00 Symmetry=e' - MO Center= 8.4D-01, -5.1D-01, -4.1D-16, r^2= 4.4D+00 + Vector 167 Occ=0.000000D+00 E= 2.947142D+00 Symmetry=e' + MO Center= -1.3D-01, 9.7D-01, 2.6D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.652486 8 C s 89 -2.247737 6 C s - 118 1.253539 8 C s 129 -1.198085 8 C dyy - 126 -1.116900 8 C dxx 131 -1.086419 8 C dzz - 88 -1.062259 6 C s 124 1.051262 8 C py - 99 1.004068 6 C dyy 13 0.981551 1 Fe py + 89 2.559044 6 C s 104 -2.380551 7 C s + 88 1.209582 6 C s 96 -1.133594 6 C dxx + 103 -1.125214 7 C s 99 -1.100202 6 C dyy + 111 1.079549 7 C dxx 101 -1.048448 6 C dzz + 114 0.998440 7 C dyy 116 0.975319 7 C dzz - Vector 168 Occ=0.000000D+00 E= 2.977104D+00 Symmetry=a2" - MO Center= -6.6D-16, -6.0D-16, 2.6D-14, r^2= 5.4D+00 + Vector 168 Occ=0.000000D+00 E= 2.976947D+00 Symmetry=a2" + MO Center= -9.4D-16, -5.2D-16, -2.3D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.628634 2 C s 44 -3.628634 3 C s - 14 -1.791046 1 Fe pz 35 -1.186688 2 C pz - 50 -1.186688 3 C pz 36 -1.105264 2 C dxx - 39 -1.105264 2 C dyy 51 1.105264 3 C dxx - 54 1.105264 3 C dyy 28 1.071714 2 C s + 29 3.628360 2 C s 44 -3.628360 3 C s + 14 -1.790776 1 Fe pz 35 -1.186666 2 C pz + 50 -1.186666 3 C pz 36 -1.105199 2 C dxx + 39 -1.105199 2 C dyy 51 1.105199 3 C dxx + 54 1.105199 3 C dyy 28 1.071748 2 C s - Vector 169 Occ=0.000000D+00 E= 3.161258D+00 Symmetry=a1' - MO Center= 4.5D-14, 2.2D-13, -1.5D-14, r^2= 5.7D+00 + Vector 169 Occ=0.000000D+00 E= 3.161158D+00 Symmetry=a1' + MO Center= 2.4D-14, 1.6D-14, -2.0D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.088959 1 Fe s 89 -4.359231 6 C s - 104 -4.359231 7 C s 119 -4.359231 8 C s - 5 -3.248282 1 Fe s 29 3.047569 2 C s - 44 3.047569 3 C s 21 2.343045 1 Fe dxx - 24 2.343045 1 Fe dyy 108 -1.559449 7 C px + 4 5.088176 1 Fe s 89 -4.358441 6 C s + 104 -4.358441 7 C s 119 -4.358441 8 C s + 5 -3.246256 1 Fe s 29 3.049751 2 C s + 44 3.049751 3 C s 21 2.341965 1 Fe dxx + 24 2.341965 1 Fe dyy 108 -1.559563 7 C px - Vector 170 Occ=0.000000D+00 E= 3.362968D+00 Symmetry=a1' - MO Center= 1.0D-13, 4.6D-14, -3.2D-14, r^2= 5.6D+00 + Vector 170 Occ=0.000000D+00 E= 3.362987D+00 Symmetry=a1' + MO Center= -6.0D-15, -8.3D-15, 2.5D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.071676 1 Fe s 5 -6.808899 1 Fe s - 26 6.587698 1 Fe dzz 29 -6.365172 2 C s - 44 -6.365172 3 C s 89 -3.282084 6 C s - 104 -3.282084 7 C s 119 -3.282084 8 C s - 21 3.246616 1 Fe dxx 24 3.246616 1 Fe dyy + 4 9.075095 1 Fe s 5 -6.809815 1 Fe s + 26 6.587603 1 Fe dzz 29 -6.364623 2 C s + 44 -6.364623 3 C s 89 -3.283561 6 C s + 104 -3.283561 7 C s 119 -3.283561 8 C s + 21 3.247162 1 Fe dxx 24 3.247162 1 Fe dyy - Vector 171 Occ=0.000000D+00 E= 4.095743D+00 Symmetry=e' - MO Center= -1.6D-01, 1.5D+00, 2.6D-18, r^2= 8.2D+00 + Vector 171 Occ=0.000000D+00 E= 4.096035D+00 Symmetry=e' + MO Center= 8.0D-02, 1.5D+00, -7.5D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 4.718492 9 O s 149 -4.314700 10 O s - 144 -1.504562 9 O dyy 141 -1.485601 9 O dxx - 146 -1.452176 9 O dzz 156 1.392266 10 O dxx - 159 1.342009 10 O dyy 161 1.327904 10 O dzz - 108 -1.142976 7 C px 94 -1.042050 6 C py + 134 4.883928 9 O s 149 -4.065260 10 O s + 144 -1.555089 9 O dyy 141 -1.539359 9 O dxx + 146 -1.503411 9 O dzz 156 1.310417 10 O dxx + 159 1.265325 10 O dyy 161 1.251402 10 O dzz + 89 -1.066258 6 C s 108 -1.069296 7 C px - Vector 172 Occ=0.000000D+00 E= 4.095743D+00 Symmetry=e' - MO Center= 1.6D-01, -1.5D+00, -1.0D-17, r^2= 8.2D+00 + Vector 172 Occ=0.000000D+00 E= 4.096035D+00 Symmetry=e' + MO Center= -8.0D-02, -1.5D+00, 6.9D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 5.215316 11 O s 149 -2.957352 10 O s - 134 -2.257964 9 O s 174 -1.691229 11 O dyy - 171 -1.613777 11 O dxx 176 -1.605080 11 O dzz - 124 1.440754 8 C py 119 -1.138651 8 C s - 156 0.967591 10 O dxx 159 0.906518 10 O dyy + 164 5.166816 11 O s 149 -3.292395 10 O s + 134 -1.874421 9 O s 174 -1.675994 11 O dyy + 171 -1.597691 11 O dxx 176 -1.590492 11 O dzz + 124 1.433464 8 C py 119 -1.128018 8 C s + 156 1.075410 10 O dxx 159 1.010646 10 O dyy - Vector 173 Occ=0.000000D+00 E= 4.123976D+00 Symmetry=a2" - MO Center= 3.7D-17, 1.9D-16, 2.9D-15, r^2= 1.0D+01 + Vector 173 Occ=0.000000D+00 E= 4.124235D+00 Symmetry=a2" + MO Center= -2.0D-16, -1.1D-16, 3.4D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 4.687604 4 O s 74 -4.687604 5 O s - 71 -1.475288 4 O dzz 86 1.475288 5 O dzz - 29 -1.454958 2 C s 44 1.454958 3 C s - 66 -1.430869 4 O dxx 69 -1.430869 4 O dyy - 81 1.430869 5 O dxx 84 1.430869 5 O dyy + 59 4.687465 4 O s 74 -4.687465 5 O s + 71 -1.475268 4 O dzz 86 1.475268 5 O dzz + 29 -1.454582 2 C s 44 1.454582 3 C s + 66 -1.430863 4 O dxx 69 -1.430863 4 O dyy + 81 1.430863 5 O dxx 84 1.430863 5 O dyy - Vector 174 Occ=0.000000D+00 E= 4.203971D+00 Symmetry=a1' - MO Center= -8.9D-14, 2.7D-13, -5.7D-15, r^2= 9.2D+00 + Vector 174 Occ=0.000000D+00 E= 4.204106D+00 Symmetry=a1' + MO Center= -1.2D-14, -2.2D-14, -1.1D-13, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.571700 1 Fe s 3 -4.335971 1 Fe s - 5 -3.699564 1 Fe s 134 -3.524897 9 O s - 149 -3.524897 10 O s 164 -3.524897 11 O s - 108 -2.108155 7 C px 124 -2.108155 8 C py - 93 1.543277 6 C px 94 1.543277 6 C py + 4 9.571617 1 Fe s 3 -4.337542 1 Fe s + 5 -3.697808 1 Fe s 134 -3.524426 9 O s + 149 -3.524426 10 O s 164 -3.524426 11 O s + 108 -2.107937 7 C px 124 -2.107937 8 C py + 93 1.543117 6 C px 94 1.543117 6 C py - Vector 175 Occ=0.000000D+00 E= 4.323267D+00 Symmetry=a1' - MO Center= 7.1D-15, 1.1D-14, 3.3D-14, r^2= 1.0D+01 + Vector 175 Occ=0.000000D+00 E= 4.323565D+00 Symmetry=a1' + MO Center= 4.4D-15, 5.5D-15, -2.3D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 5.123157 4 O s 74 5.123157 5 O s - 4 -3.831507 1 Fe s 29 -3.510631 2 C s - 44 -3.510631 3 C s 3 2.393831 1 Fe s - 26 2.349669 1 Fe dzz 89 1.787644 6 C s - 104 1.787644 7 C s 119 1.787644 8 C s + 59 5.122374 4 O s 74 5.122374 5 O s + 4 -3.829222 1 Fe s 29 -3.510240 2 C s + 44 -3.510240 3 C s 3 2.393849 1 Fe s + 26 2.350147 1 Fe dzz 89 1.787008 6 C s + 104 1.787008 7 C s 119 1.787008 8 C s - Vector 176 Occ=0.000000D+00 E= 5.125361D+00 Symmetry=a1' - MO Center= 9.9D-15, -9.1D-15, -3.9D-15, r^2= 5.6D+00 + Vector 176 Occ=0.000000D+00 E= 5.125364D+00 Symmetry=a1' + MO Center= -3.7D-15, 2.4D-16, -3.5D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.637743 1 Fe s 4 -5.791506 1 Fe s - 20 -4.456258 1 Fe dzz 15 -4.417079 1 Fe dxx - 18 -4.417079 1 Fe dyy 5 -3.545488 1 Fe s - 29 2.997007 2 C s 44 2.997007 3 C s - 59 -2.999813 4 O s 74 -2.999813 5 O s + 3 7.636711 1 Fe s 4 -5.789176 1 Fe s + 20 -4.455913 1 Fe dzz 15 -4.416734 1 Fe dxx + 18 -4.416734 1 Fe dyy 5 -3.546481 1 Fe s + 29 2.997142 2 C s 44 2.997142 3 C s + 59 -3.000769 4 O s 74 -3.000769 5 O s center of mass @@ -10364,19 +10388,19 @@ case t22 --- (acm) DFT (energy) - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -48.000000 -48.000000 96.000000 - 1 1 0 0 -0.000000 0.000000 0.000000 -0.000000 + 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -53.630866 -270.658511 -270.658511 487.686157 - 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 2 2 0 0 -53.633270 -270.659714 -270.659714 487.686157 + 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 -53.630866 -270.658511 -270.658511 487.686157 + 2 0 2 0 -53.633270 -270.659714 -270.659714 487.686157 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -52.665984 -346.383178 -346.383178 640.100373 + 2 0 0 2 -52.661118 -346.380745 -346.380745 640.100373 - Task times cpu: 12.0s wall: 12.0s + Task times cpu: 28.8s wall: 28.8s NWChem Input Module @@ -10389,11 +10413,11 @@ case t22 --- (acm) DFT (energy) MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 81, address 0x7ff7e6c1b000: +heap block 'gridpts', handle 74, address 0x7fe8f941b000: type of elements: double precision number of elements: 33554432 - address of client space: 0x7ff7e6c1b080 - index for client space: 17587240761825 + address of client space: 0x7fe8f941b080 + index for client space: 17579256900505 total number of bytes: 268435592 MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: @@ -10404,9 +10428,9 @@ MA usage statistics: current number of blocks 1 0 maximum number of blocks 34 70 current total bytes 268435592 0 - maximum total bytes 270851328 40340440 - maximum total K-bytes 270852 40341 - maximum total M-bytes 271 41 + maximum total bytes 275177056 76470168 + maximum total K-bytes 275178 76471 + maximum total M-bytes 276 77 CITATION @@ -10462,4 +10486,4 @@ MA usage statistics: T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 41.1s wall: 41.1s + Total times cpu: 83.8s wall: 83.8s diff --git a/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.out b/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.out index 4c589793bb..bb59a34b79 100644 --- a/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.out +++ b/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.out @@ -1,4 +1,5 @@ - argument 1 = ../pspw_b3lyp_h2o.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -53,7 +54,7 @@ task pspw optimize ignore - Northwest Computational Chemistry Package (NWChem) 7.0.0 + Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- @@ -61,7 +62,7 @@ task pspw optimize ignore Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2019 + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -86,21 +87,21 @@ task pspw optimize ignore Job information --------------- - hostname = WE38802 - program = nwchem - date = Fri Jan 10 17:13:35 2020 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Tue Feb 1 10:13:32 2022 - compiled = Fri_Jan_10_17:13:22_2020 - source = /Users/bylaska/nwchem-releases/nwchem + compiled = Tue_Feb_01_10:12:52_2022 + source = /Users/edo/nwchem/nwchem nwchem branch = 7.0.0 - nwchem revision = N/A - ga revision = 5.7.0 - use scalapack = F - input = ../pspw_b3lyp_h2o.nw + nwchem revision = nwchem_on_git-3195-g27fae8c638 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.nw prefix = pspw_b3lyp_H2O1. data base = ./pspw_b3lyp_H2O1.db status = startup - nproc = 4 + nproc = 2 time left = -1s @@ -108,10 +109,10 @@ task pspw optimize ignore Memory information ------------------ - heap = 62259196 doubles = 475.0 Mbytes - stack = 62259201 doubles = 475.0 Mbytes - global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) - total = 249036797 doubles = 1900.0 Mbytes + heap = 96847640 doubles = 738.9 Mbytes + stack = 96847641 doubles = 738.9 Mbytes + global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack) + total = 249036792 doubles = 1900.0 Mbytes verify = yes hardfail = no @@ -212,15 +213,15 @@ task pspw optimize ignore * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:13:35 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:13:32 2022 <<< ================ input data ======================== library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for O Generated formatted_filename: ./O.vpp library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for H Generated formatted_filename: ./H.vpp @@ -233,9 +234,9 @@ task pspw optimize ignore - exact norm=0.800000E+01 norm=0.531127E+01 corrected norm=0.800000E+01 (error=0.268873E+01) - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -292,8 +293,8 @@ task pspw optimize ignore alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 25.000 fft= 48x 48x 48( 23917 waves 5979 per task) - wavefnc cutoff= 12.500 fft= 48x 48x 48( 8440 waves 2110 per task) + density cutoff= 25.000 fft= 48x 48x 48( 23917 waves 11959 per task) + wavefnc cutoff= 12.500 fft= 48x 48x 48( 8440 waves 4220 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -310,67 +311,67 @@ task pspw optimize ignore ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:13:36 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:13:33 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1515017185E+02 -0.69042E+00 0.22182E+01 + - 15 steepest descent iterations performed + 10 -0.1556731852E+02 -0.31157E+00 0.21508E+01 - 10 steepest descent iterations performed - 20 -0.1653031205E+02 -0.10117E-01 0.62344E-01 - - 10 steepest descent iterations performed - 30 -0.1654767963E+02 -0.63979E-04 0.32444E-03 - 40 -0.1654779392E+02 -0.50598E-06 0.46694E-05 - 50 -0.1654779452E+02 -0.59913E-07 0.63233E-08 + 20 -0.1653625477E+02 -0.74867E-02 0.31156E-01 + 30 -0.1654771729E+02 -0.49905E-04 0.26260E-03 + 40 -0.1654779402E+02 -0.42985E-06 0.17513E-05 + 50 -0.1654779449E+02 -0.83341E-07 0.22729E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:13:47 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:14:01 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1654779452E+02 ( -0.55159E+01/ion) - total orbital energy: -0.4754387652E+01 ( -0.59430E+00/electron) - hartree energy : 0.1586203395E+02 ( 0.19828E+01/electron) - exc-corr energy : -0.3253775623E+01 ( -0.40672E+00/electron) - HF exchange energy : -0.7543887322E+00 ( -0.94299E-01/electron) + total energy : -0.1654779449E+02 ( -0.55159E+01/ion) + total orbital energy: -0.4754282324E+01 ( -0.59429E+00/electron) + hartree energy : 0.1586215041E+02 ( 0.19828E+01/electron) + exc-corr energy : -0.3253787376E+01 ( -0.40672E+00/electron) + HF exchange energy : -0.7543920865E+00 ( -0.94299E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1031786126E+02 ( 0.12897E+01/electron) - V_local (planewave) : -0.4097371258E+02 ( -0.51217E+01/electron) - V_nl (planewave) : -0.1124612320E+00 ( -0.14058E-01/electron) - V_Coul (planewave) : 0.3172406790E+02 ( 0.39655E+01/electron) - V_xc. (planewave) : -0.4201365530E+01 ( -0.52517E+00/electron) - K.S. HFX energy : -0.1508777464E+01 ( -0.18860E+00/electron) - Virial Coefficient : -0.1314562302E+01 + kinetic (planewave) : 0.1031796060E+02 ( 0.12897E+01/electron) + V_local (planewave) : -0.4097384616E+02 ( -0.51217E+01/electron) + V_nl (planewave) : -0.1125283049E+00 ( -0.14066E-01/electron) + V_Coul (planewave) : 0.3172430081E+02 ( 0.39655E+01/electron) + V_xc. (planewave) : -0.4201385096E+01 ( -0.52517E+00/electron) + K.S. HFX energy : -0.1508784173E+01 ( -0.18860E+00/electron) + Virial Coefficient : -0.1314548415E+01 orbital energies: - -0.3013235E+00 ( -8.199eV) -0.3013262E+00 ( -8.200eV) - -0.3863957E+00 ( -10.514eV) -0.3864077E+00 ( -10.515eV) - -0.5563654E+00 ( -15.140eV) -0.5563630E+00 ( -15.140eV) - -0.1133099E+01 ( -30.833eV) -0.1133107E+01 ( -30.834eV) + -0.3013108E+00 ( -8.199eV) -0.3013117E+00 ( -8.199eV) + -0.3863870E+00 ( -10.514eV) -0.3863904E+00 ( -10.514eV) + -0.5563559E+00 ( -15.139eV) -0.5563547E+00 ( -15.139eV) + -0.1133086E+01 ( -30.833eV) -0.1133086E+01 ( -30.833eV) - Total PSPW energy : -0.1654779452E+02 + Total PSPW energy : -0.1654779449E+02 === Spin Contamination === = 0.0000000000000000 - = 3.9350353642220171E-007 + = 2.0278859080846701E-007 == Center of Charge == -spin up ( 0.0000, 0.0738, 0.0001 ) +spin up ( 0.0001, 0.0737, 0.0000 ) spin down ( -0.0000, 0.0737, -0.0001 ) - total ( 0.0000, 0.0738, -0.0000 ) + total ( 0.0000, 0.0737, -0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.5097, 0.0001 ) au -|mu| = 0.5097 au, 1.2955 Debye +mu = ( -0.0002, 0.5102, 0.0002 ) au +|mu| = 0.5102 au, 1.2968 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -381,46 +382,46 @@ mu = ( -0.0000, 0.5097, 0.0001 ) au == Timing == cputime in seconds - prologue : 0.944928E+00 - main loop : 0.103682E+02 - epilogue : 0.247560E-01 - total : 0.113379E+02 - cputime/step: 0.871278E-01 ( 119 evalulations, 44 linesearches) + prologue : 0.115243E+01 + main loop : 0.283445E+02 + epilogue : 0.207210E-01 + total : 0.295177E+02 + cputime/step: 0.232332E+00 ( 122 evalulations, 43 linesearches) Time spent doing total step percent - total time : 0.113402E+02 0.952955E-01 100.0 % - i/o time : 0.786006E+00 0.660509E-02 6.9 % - FFTs : 0.148927E+01 0.125148E-01 13.1 % - dot products : 0.952780E-01 0.800655E-03 0.8 % - geodesic : 0.119915E+00 0.100769E-02 1.1 % - ffm_dgemm : 0.169241E-01 0.142219E-03 0.1 % - fmf_dgemm : 0.813074E-01 0.683255E-03 0.7 % - mmm_dgemm : 0.894904E-03 0.752020E-05 0.0 % - m_diagonalize : 0.134896E-02 0.113358E-04 0.0 % - exchange correlation : 0.345868E+01 0.290645E-01 30.5 % - local pseudopotentials : 0.205000E-03 0.172269E-05 0.0 % - non-local pseudopotentials : 0.631440E-01 0.530622E-03 0.6 % - hartree potentials : 0.131436E+00 0.110450E-02 1.2 % - ion-ion interaction : 0.983000E-03 0.826050E-05 0.0 % - structure factors : 0.678153E-02 0.569876E-04 0.1 % - phase factors : 0.599900E-05 0.504118E-07 0.0 % - masking and packing : 0.858623E+00 0.721532E-02 7.6 % - queue fft : 0.498180E+01 0.418639E-01 43.9 % - queue fft (serial) : 0.212765E+01 0.178794E-01 18.8 % - queue fft (message passing): 0.270632E+01 0.227422E-01 23.9 % - HFX potential : 0.486219E+01 0.408588E-01 42.9 % - non-local psp FFM : 0.307191E-01 0.258144E-03 0.3 % - non-local psp FMF : 0.258700E-01 0.217395E-03 0.2 % - non-local psp FFM A : 0.674566E-02 0.566862E-04 0.1 % - non-local psp FFM B : 0.110900E-01 0.931937E-04 0.1 % + total time : 0.295190E+02 0.241959E+00 100.0 % + i/o time : 0.101446E+01 0.831523E-02 3.4 % + FFTs : 0.558177E+01 0.457522E-01 18.9 % + dot products : 0.126533E+00 0.103716E-02 0.4 % + geodesic : 0.104304E+00 0.854950E-03 0.4 % + ffm_dgemm : 0.239321E-01 0.196165E-03 0.1 % + fmf_dgemm : 0.473234E-01 0.387896E-03 0.2 % + mmm_dgemm : 0.108987E-02 0.893339E-05 0.0 % + m_diagonalize : 0.115096E-02 0.943413E-05 0.0 % + exchange correlation : 0.856992E+01 0.702453E-01 29.0 % + local pseudopotentials : 0.286000E-03 0.234426E-05 0.0 % + non-local pseudopotentials : 0.605690E-01 0.496467E-03 0.2 % + hartree potentials : 0.167542E+00 0.137329E-02 0.6 % + ion-ion interaction : 0.126700E-02 0.103852E-04 0.0 % + structure factors : 0.987447E-02 0.809383E-04 0.0 % + phase factors : 0.799900E-05 0.655656E-07 0.0 % + masking and packing : 0.949488E+00 0.778269E-02 3.2 % + queue fft : 0.171396E+02 0.140488E+00 58.1 % + queue fft (serial) : 0.136351E+02 0.111763E+00 46.2 % + queue fft (message passing): 0.331160E+01 0.271443E-01 11.2 % + HFX potential : 0.142658E+02 0.116933E+00 48.3 % + non-local psp FFM : 0.389621E-01 0.319362E-03 0.1 % + non-local psp FMF : 0.116420E-01 0.954262E-04 0.0 % + non-local psp FFM A : 0.668666E-02 0.548087E-04 0.0 % + non-local psp FFM B : 0.225440E-01 0.184787E-03 0.1 % == HFX Counters == - HFX Evalulations = 119 + HFX Evalulations = 122 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:13:47 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:14:01 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -436,7 +437,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:13:47 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:14:01 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -473,9 +474,9 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -532,8 +533,8 @@ converting .... psi: 4 spin: 2 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 50.000 fft= 70x 70x 70( 67522 waves 16880 per task) - wavefnc cutoff= 25.000 fft= 70x 70x 70( 23917 waves 5979 per task) + density cutoff= 50.000 fft= 70x 70x 70( 67522 waves 33761 per task) + wavefnc cutoff= 25.000 fft= 70x 70x 70( 23917 waves 11959 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -550,14 +551,14 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:13:49 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:14:05 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1710771868E+02 -0.21899E-03 0.67937E-01 - 20 -0.1710816370E+02 -0.37630E-05 0.27330E-04 - 30 -0.1710817039E+02 -0.79470E-07 0.47856E-07 + 10 -0.1710772060E+02 -0.21850E-03 0.67938E-01 + 20 -0.1710816373E+02 -0.37458E-05 0.27170E-04 + 30 -0.1710817039E+02 -0.79197E-07 0.47640E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:14:11 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:15:20 2022 <<< == Summary Of Results == @@ -565,24 +566,24 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1710817039E+02 ( -0.57027E+01/ion) - total orbital energy: -0.4517281165E+01 ( -0.56466E+00/electron) - hartree energy : 0.1673399259E+02 ( 0.20917E+01/electron) - exc-corr energy : -0.3404919485E+01 ( -0.42561E+00/electron) - HF exchange energy : -0.7819150360E+00 ( -0.97739E-01/electron) + total orbital energy: -0.4517281696E+01 ( -0.56466E+00/electron) + hartree energy : 0.1673399201E+02 ( 0.20917E+01/electron) + exc-corr energy : -0.3404919407E+01 ( -0.42561E+00/electron) + HF exchange energy : -0.7819150138E+00 ( -0.97739E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1205935582E+02 ( 0.15074E+01/electron) - V_local (planewave) : -0.4297943795E+02 ( -0.53724E+01/electron) - V_nl (planewave) : -0.1101894763E+01 ( -0.13774E+00/electron) - V_Coul (planewave) : 0.3346798518E+02 ( 0.41835E+01/electron) - V_xc. (planewave) : -0.4399459382E+01 ( -0.54993E+00/electron) - K.S. HFX energy : -0.1563830072E+01 ( -0.19548E+00/electron) - Virial Coefficient : -0.1244909524E+01 + kinetic (planewave) : 0.1205935530E+02 ( 0.15074E+01/electron) + V_local (planewave) : -0.4297943722E+02 ( -0.53724E+01/electron) + V_nl (planewave) : -0.1101894495E+01 ( -0.13774E+00/electron) + V_Coul (planewave) : 0.3346798403E+02 ( 0.41835E+01/electron) + V_xc. (planewave) : -0.4399459277E+01 ( -0.54993E+00/electron) + K.S. HFX energy : -0.1563830028E+01 ( -0.19548E+00/electron) + Virial Coefficient : -0.1244909582E+01 orbital energies: - -0.3126779E+00 ( -8.508eV) -0.3126779E+00 ( -8.508eV) - -0.3760961E+00 ( -10.234eV) -0.3760965E+00 ( -10.234eV) - -0.5498976E+00 ( -14.964eV) -0.5498976E+00 ( -14.964eV) + -0.3126780E+00 ( -8.508eV) -0.3126780E+00 ( -8.508eV) + -0.3760963E+00 ( -10.234eV) -0.3760965E+00 ( -10.234eV) + -0.5498977E+00 ( -14.964eV) -0.5498977E+00 ( -14.964eV) -0.1019969E+01 ( -27.755eV) -0.1019969E+01 ( -27.755eV) Total PSPW energy : -0.1710817039E+02 @@ -591,7 +592,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 1.4782384205602739E-009 + = 3.9903325088630481E-010 @@ -599,13 +600,13 @@ converting .... psi: 4 spin: 2 spin up ( -0.0000, 0.0550, 0.0000 ) spin down ( 0.0000, 0.0550, -0.0000 ) - total ( 0.0000, 0.0550, -0.0000 ) + total ( -0.0000, 0.0550, -0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.6601, 0.0000 ) au +mu = ( 0.0000, 0.6601, 0.0000 ) au |mu| = 0.6601 au, 1.6777 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -617,46 +618,46 @@ mu = ( -0.0000, 0.6601, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.245955E+01 - main loop : 0.222333E+02 - epilogue : 0.674520E-01 - total : 0.247603E+02 - cputime/step: 0.347395E+00 ( 64 evalulations, 29 linesearches) + prologue : 0.318653E+01 + main loop : 0.754930E+02 + epilogue : 0.713120E-01 + total : 0.787509E+02 + cputime/step: 0.117958E+01 ( 64 evalulations, 29 linesearches) Time spent doing total step percent - total time : 0.247621E+02 0.386907E+00 100.0 % - i/o time : 0.111035E+01 0.173493E-01 4.5 % - FFTs : 0.327388E+01 0.511544E-01 13.2 % - dot products : 0.148182E+00 0.231534E-02 0.6 % - geodesic : 0.205853E+00 0.321645E-02 0.8 % - ffm_dgemm : 0.216771E-01 0.338704E-03 0.1 % - fmf_dgemm : 0.156972E+00 0.245268E-02 0.6 % - mmm_dgemm : 0.478999E-03 0.748436E-05 0.0 % - m_diagonalize : 0.839974E-03 0.131246E-04 0.0 % - exchange correlation : 0.693052E+01 0.108289E+00 28.0 % - local pseudopotentials : 0.648000E-03 0.101250E-04 0.0 % - non-local pseudopotentials : 0.105883E+00 0.165442E-02 0.4 % - hartree potentials : 0.239058E+00 0.373528E-02 1.0 % - ion-ion interaction : 0.195900E-02 0.306094E-04 0.0 % - structure factors : 0.122547E-01 0.191480E-03 0.0 % - phase factors : 0.699900E-05 0.109359E-06 0.0 % - masking and packing : 0.154684E+01 0.241693E-01 6.2 % - queue fft : 0.115966E+02 0.181196E+00 46.8 % - queue fft (serial) : 0.581998E+01 0.909372E-01 23.5 % - queue fft (message passing): 0.540057E+01 0.843838E-01 21.8 % - HFX potential : 0.109735E+02 0.171462E+00 44.3 % - non-local psp FFM : 0.478921E-01 0.748313E-03 0.2 % - non-local psp FMF : 0.464920E-01 0.726437E-03 0.2 % - non-local psp FFM A : 0.101428E-01 0.158482E-03 0.0 % - non-local psp FFM B : 0.211030E-01 0.329735E-03 0.1 % + total time : 0.787517E+02 0.123050E+01 100.0 % + i/o time : 0.186738E+01 0.291778E-01 2.4 % + FFTs : 0.163746E+02 0.255854E+00 20.8 % + dot products : 0.195196E+00 0.304993E-02 0.2 % + geodesic : 0.173844E+00 0.271631E-02 0.2 % + ffm_dgemm : 0.308111E-01 0.481423E-03 0.0 % + fmf_dgemm : 0.107186E+00 0.167477E-02 0.1 % + mmm_dgemm : 0.593000E-03 0.926563E-05 0.0 % + m_diagonalize : 0.808979E-03 0.126403E-04 0.0 % + exchange correlation : 0.210417E+02 0.328777E+00 26.7 % + local pseudopotentials : 0.889000E-03 0.138906E-04 0.0 % + non-local pseudopotentials : 0.961790E-01 0.150280E-02 0.1 % + hartree potentials : 0.327518E+00 0.511747E-02 0.4 % + ion-ion interaction : 0.223800E-02 0.349687E-04 0.0 % + structure factors : 0.165977E-01 0.259339E-03 0.0 % + phase factors : 0.499900E-05 0.781094E-07 0.0 % + masking and packing : 0.171973E+01 0.268708E-01 2.2 % + queue fft : 0.490349E+02 0.766170E+00 62.3 % + queue fft (serial) : 0.418908E+02 0.654543E+00 53.2 % + queue fft (message passing): 0.670067E+01 0.104698E+00 8.5 % + HFX potential : 0.398711E+02 0.622986E+00 50.6 % + non-local psp FFM : 0.606321E-01 0.947376E-03 0.1 % + non-local psp FMF : 0.201000E-01 0.314062E-03 0.0 % + non-local psp FFM A : 0.105098E-01 0.164216E-03 0.0 % + non-local psp FFM B : 0.369370E-01 0.577141E-03 0.0 % == HFX Counters == HFX Evalulations = 64 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:14:11 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:15:20 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -672,7 +673,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:14:11 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:15:20 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -709,9 +710,9 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -768,8 +769,8 @@ converting .... psi: 4 spin: 2 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 75.000 fft= 80x 80x 80( 124025 waves 31006 per task) - wavefnc cutoff= 37.500 fft= 80x 80x 80( 43828 waves 10957 per task) + density cutoff= 75.000 fft= 80x 80x 80( 124025 waves 62013 per task) + wavefnc cutoff= 37.500 fft= 80x 80x 80( 43828 waves 21914 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -786,14 +787,14 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:14:15 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:15:25 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1713026340E+02 -0.63283E-05 0.44757E-03 - 20 -0.1713027710E+02 -0.21370E-06 0.33799E-06 - 30 -0.1713027744E+02 -0.73976E-07 0.13895E-07 + 10 -0.1713026340E+02 -0.63281E-05 0.44757E-03 + 20 -0.1713027710E+02 -0.21368E-06 0.33798E-06 + 30 -0.1713027744E+02 -0.73971E-07 0.13894E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:14:43 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:16:37 2022 <<< == Summary Of Results == @@ -801,19 +802,19 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1713027744E+02 ( -0.57101E+01/ion) - total orbital energy: -0.4510640511E+01 ( -0.56383E+00/electron) - hartree energy : 0.1676966883E+02 ( 0.20962E+01/electron) - exc-corr energy : -0.3418168383E+01 ( -0.42727E+00/electron) - HF exchange energy : -0.7828118351E+00 ( -0.97851E-01/electron) + total orbital energy: -0.4510640496E+01 ( -0.56383E+00/electron) + hartree energy : 0.1676966885E+02 ( 0.20962E+01/electron) + exc-corr energy : -0.3418168386E+01 ( -0.42727E+00/electron) + HF exchange energy : -0.7828118361E+00 ( -0.97851E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) kinetic (planewave) : 0.1216411805E+02 ( 0.15205E+01/electron) - V_local (planewave) : -0.4306817612E+02 ( -0.53835E+01/electron) - V_nl (planewave) : -0.1161556420E+01 ( -0.14519E+00/electron) - V_Coul (planewave) : 0.3353933766E+02 ( 0.41924E+01/electron) - V_xc. (planewave) : -0.4418740013E+01 ( -0.55234E+00/electron) - K.S. HFX energy : -0.1565623670E+01 ( -0.19570E+00/electron) - Virial Coefficient : -0.1242106894E+01 + V_local (planewave) : -0.4306817614E+02 ( -0.53835E+01/electron) + V_nl (planewave) : -0.1161556410E+01 ( -0.14519E+00/electron) + V_Coul (planewave) : 0.3353933769E+02 ( 0.41924E+01/electron) + V_xc. (planewave) : -0.4418740017E+01 ( -0.55234E+00/electron) + K.S. HFX energy : -0.1565623672E+01 ( -0.19570E+00/electron) + Virial Coefficient : -0.1242106893E+01 orbital energies: -0.3139778E+00 ( -8.544eV) -0.3139778E+00 ( -8.544eV) @@ -827,7 +828,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 6.6227023864939838E-011 + = 1.8260948309034575E-011 @@ -835,13 +836,13 @@ converting .... psi: 4 spin: 2 spin up ( 0.0000, 0.0542, 0.0000 ) spin down ( -0.0000, 0.0542, -0.0000 ) - total ( -0.0000, 0.0542, -0.0000 ) + total ( 0.0000, 0.0542, -0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.6663, 0.0000 ) au +mu = ( -0.0000, 0.6663, 0.0000 ) au |mu| = 0.6663 au, 1.6935 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -853,46 +854,46 @@ mu = ( 0.0000, 0.6663, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308077E+01 - main loop : 0.288880E+02 - epilogue : 0.995640E-01 - total : 0.320683E+02 - cputime/step: 0.545057E+00 ( 53 evalulations, 23 linesearches) + prologue : 0.439619E+01 + main loop : 0.723306E+02 + epilogue : 0.829130E-01 + total : 0.768097E+02 + cputime/step: 0.136473E+01 ( 53 evalulations, 23 linesearches) Time spent doing total step percent - total time : 0.320703E+02 0.605099E+00 100.0 % - i/o time : 0.169212E+01 0.319268E-01 5.3 % - FFTs : 0.408687E+01 0.771108E-01 12.7 % - dot products : 0.231065E+00 0.435972E-02 0.7 % - geodesic : 0.310722E+00 0.586268E-02 1.0 % - ffm_dgemm : 0.297361E-01 0.561058E-03 0.1 % - fmf_dgemm : 0.254356E+00 0.479916E-02 0.8 % - mmm_dgemm : 0.469999E-03 0.886791E-05 0.0 % - m_diagonalize : 0.707981E-03 0.133581E-04 0.0 % - exchange correlation : 0.887904E+01 0.167529E+00 27.7 % - local pseudopotentials : 0.132600E-02 0.250189E-04 0.0 % - non-local pseudopotentials : 0.165864E+00 0.312951E-02 0.5 % - hartree potentials : 0.442020E+00 0.834001E-02 1.4 % - ion-ion interaction : 0.482500E-02 0.910377E-04 0.0 % - structure factors : 0.198698E-01 0.374902E-03 0.1 % - phase factors : 0.699900E-05 0.132057E-06 0.0 % - masking and packing : 0.245089E+01 0.462433E-01 7.6 % - queue fft : 0.146855E+02 0.277084E+00 45.8 % - queue fft (serial) : 0.529695E+01 0.999425E-01 16.5 % - queue fft (message passing): 0.878601E+01 0.165774E+00 27.4 % - HFX potential : 0.144912E+02 0.273420E+00 45.2 % - non-local psp FFM : 0.706990E-01 0.133394E-02 0.2 % - non-local psp FMF : 0.752970E-01 0.142070E-02 0.2 % - non-local psp FFM A : 0.175599E-01 0.331318E-03 0.1 % - non-local psp FFM B : 0.333870E-01 0.629944E-03 0.1 % + total time : 0.768107E+02 0.144926E+01 100.0 % + i/o time : 0.286975E+01 0.541462E-01 3.7 % + FFTs : 0.146567E+02 0.276542E+00 19.1 % + dot products : 0.297601E+00 0.561511E-02 0.4 % + geodesic : 0.254619E+00 0.480413E-02 0.3 % + ffm_dgemm : 0.467231E-01 0.881567E-03 0.1 % + fmf_dgemm : 0.177581E+00 0.335058E-02 0.2 % + mmm_dgemm : 0.583000E-03 0.110000E-04 0.0 % + m_diagonalize : 0.727982E-03 0.137355E-04 0.0 % + exchange correlation : 0.211515E+02 0.399085E+00 27.5 % + local pseudopotentials : 0.188200E-02 0.355094E-04 0.0 % + non-local pseudopotentials : 0.171210E+00 0.323038E-02 0.2 % + hartree potentials : 0.518976E+00 0.979201E-02 0.7 % + ion-ion interaction : 0.541600E-02 0.102189E-03 0.0 % + structure factors : 0.297668E-01 0.561638E-03 0.0 % + phase factors : 0.170000E-04 0.320755E-06 0.0 % + masking and packing : 0.270461E+01 0.510303E-01 3.5 % + queue fft : 0.443314E+02 0.836441E+00 57.7 % + queue fft (serial) : 0.334393E+02 0.630931E+00 43.5 % + queue fft (message passing): 0.102098E+02 0.192639E+00 13.3 % + HFX potential : 0.370507E+02 0.699070E+00 48.2 % + non-local psp FFM : 0.105811E+00 0.199643E-02 0.1 % + non-local psp FMF : 0.361080E-01 0.681283E-03 0.0 % + non-local psp FFM A : 0.195139E-01 0.368186E-03 0.0 % + non-local psp FFM B : 0.650340E-01 0.122706E-02 0.1 % == HFX Counters == HFX Evalulations = 53 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:14:43 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:16:37 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -908,7 +909,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:14:43 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:16:37 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -945,9 +946,9 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1004,8 +1005,8 @@ converting .... psi: 4 spin: 2 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1022,13 +1023,13 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:14:48 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:16:43 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714097761E+02 -0.24053E-06 0.22262E-03 - 20 -0.1714097795E+02 -0.74607E-07 0.67983E-08 + 10 -0.1714097761E+02 -0.24054E-06 0.22262E-03 + 20 -0.1714097795E+02 -0.74609E-07 0.67984E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:15:20 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:18:01 2022 <<< == Summary Of Results == @@ -1036,17 +1037,17 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714097795E+02 ( -0.57137E+01/ion) - total orbital energy: -0.4508461903E+01 ( -0.56356E+00/electron) - hartree energy : 0.1678380870E+02 ( 0.20980E+01/electron) - exc-corr energy : -0.3422012747E+01 ( -0.42775E+00/electron) - HF exchange energy : -0.7833462494E+00 ( -0.97918E-01/electron) + total orbital energy: -0.4508461898E+01 ( -0.56356E+00/electron) + hartree energy : 0.1678380871E+02 ( 0.20980E+01/electron) + exc-corr energy : -0.3422012748E+01 ( -0.42775E+00/electron) + HF exchange energy : -0.7833462496E+00 ( -0.97918E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) kinetic (planewave) : 0.1219818801E+02 ( 0.15248E+01/electron) - V_local (planewave) : -0.4310203370E+02 ( -0.53878E+01/electron) + V_local (planewave) : -0.4310203371E+02 ( -0.53878E+01/electron) V_nl (planewave) : -0.1182230403E+01 ( -0.14778E+00/electron) - V_Coul (planewave) : 0.3356761741E+02 ( 0.41960E+01/electron) - V_xc. (planewave) : -0.4423310711E+01 ( -0.55291E+00/electron) + V_Coul (planewave) : 0.3356761742E+02 ( 0.41960E+01/electron) + V_xc. (planewave) : -0.4423310712E+01 ( -0.55291E+00/electron) K.S. HFX energy : -0.1566692499E+01 ( -0.19584E+00/electron) Virial Coefficient : -0.1241164458E+01 @@ -1062,7 +1063,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 2.8755664516211255E-011 + = 7.8923534374553128E-012 @@ -1070,13 +1071,13 @@ converting .... psi: 4 spin: 2 spin up ( 0.0000, 0.0539, 0.0000 ) spin down ( -0.0000, 0.0539, -0.0000 ) - total ( -0.0000, 0.0539, -0.0000 ) + total ( 0.0000, 0.0539, -0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.6689, 0.0000 ) au +mu = ( -0.0000, 0.6689, 0.0000 ) au |mu| = 0.6689 au, 1.7000 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -1088,48 +1089,48 @@ mu = ( 0.0000, 0.6689, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.429364E+01 - main loop : 0.319527E+02 - epilogue : 0.193396E+00 - total : 0.364398E+02 - cputime/step: 0.968265E+00 ( 33 evalulations, 13 linesearches) + prologue : 0.614202E+01 + main loop : 0.776844E+02 + epilogue : 0.140680E+00 + total : 0.839671E+02 + cputime/step: 0.235407E+01 ( 33 evalulations, 13 linesearches) Time spent doing total step percent - total time : 0.364417E+02 0.110429E+01 100.0 % - i/o time : 0.278155E+01 0.842895E-01 7.6 % - FFTs : 0.514870E+01 0.156021E+00 14.1 % - dot products : 0.210731E+00 0.638580E-02 0.6 % - geodesic : 0.270946E+00 0.821048E-02 0.7 % - ffm_dgemm : 0.260720E-01 0.790062E-03 0.1 % - fmf_dgemm : 0.226477E+00 0.686293E-02 0.6 % - mmm_dgemm : 0.287998E-03 0.872721E-05 0.0 % - m_diagonalize : 0.422991E-03 0.128179E-04 0.0 % - exchange correlation : 0.100298E+02 0.303933E+00 27.5 % - local pseudopotentials : 0.252300E-02 0.764545E-04 0.0 % - non-local pseudopotentials : 0.179609E+00 0.544270E-02 0.5 % - hartree potentials : 0.460890E+00 0.139664E-01 1.3 % - ion-ion interaction : 0.607800E-02 0.184182E-03 0.0 % - structure factors : 0.221649E-01 0.671664E-03 0.1 % - phase factors : 0.900000E-05 0.272727E-06 0.0 % - masking and packing : 0.272868E+01 0.826872E-01 7.5 % - queue fft : 0.162564E+02 0.492620E+00 44.6 % - queue fft (serial) : 0.578488E+01 0.175299E+00 15.9 % - queue fft (message passing): 0.981582E+01 0.297449E+00 26.9 % - HFX potential : 0.157849E+02 0.478331E+00 43.3 % - non-local psp FFM : 0.713400E-01 0.216182E-02 0.2 % - non-local psp FMF : 0.842890E-01 0.255421E-02 0.2 % - non-local psp FFM A : 0.168179E-01 0.509634E-03 0.0 % - non-local psp FFM B : 0.346780E-01 0.105085E-02 0.1 % + total time : 0.839682E+02 0.254449E+01 100.0 % + i/o time : 0.461451E+01 0.139834E+00 5.5 % + FFTs : 0.164390E+02 0.498150E+00 19.6 % + dot products : 0.270621E+00 0.820065E-02 0.3 % + geodesic : 0.230491E+00 0.698458E-02 0.3 % + ffm_dgemm : 0.415120E-01 0.125794E-02 0.0 % + fmf_dgemm : 0.169078E+00 0.512357E-02 0.2 % + mmm_dgemm : 0.347000E-03 0.105152E-04 0.0 % + m_diagonalize : 0.431989E-03 0.130906E-04 0.0 % + exchange correlation : 0.229806E+02 0.696381E+00 27.4 % + local pseudopotentials : 0.308300E-02 0.934242E-04 0.0 % + non-local pseudopotentials : 0.167533E+00 0.507676E-02 0.2 % + hartree potentials : 0.568575E+00 0.172295E-01 0.7 % + ion-ion interaction : 0.551400E-02 0.167091E-03 0.0 % + structure factors : 0.286869E-01 0.869300E-03 0.0 % + phase factors : 0.700000E-05 0.212121E-06 0.0 % + masking and packing : 0.288409E+01 0.873967E-01 3.4 % + queue fft : 0.473417E+02 0.143460E+01 56.4 % + queue fft (serial) : 0.353812E+02 0.107216E+01 42.1 % + queue fft (message passing): 0.112203E+02 0.340009E+00 13.4 % + HFX potential : 0.393768E+02 0.119324E+01 46.9 % + non-local psp FFM : 0.963420E-01 0.291946E-02 0.1 % + non-local psp FMF : 0.427510E-01 0.129548E-02 0.1 % + non-local psp FFM A : 0.174259E-01 0.528058E-03 0.0 % + non-local psp FFM B : 0.613930E-01 0.186039E-02 0.1 % == HFX Counters == HFX Evalulations = 33 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:15:20 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:18:01 2022 <<< - Task times cpu: 104.6s wall: 104.6s + Task times cpu: 269.1s wall: 269.1s NWChem Input Module @@ -1151,16 +1152,16 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:15:20 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:18:01 2022 <<< ================ input data ======================== wavefunction adjust, new psi:pspw_b3lyp_H2O1.movecs - spin, nalpha, nbeta: 1 4 0 input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1216,8 +1217,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1234,40 +1235,41 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:15:22 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:18:03 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714097798E+02 -0.30040E-07 0.31218E-10 + - 15 steepest descent iterations performed + 10 -0.1714097807E+02 -0.57309E-07 0.71110E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:15:24 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:18:26 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714097798E+02 ( -0.57137E+01/ion) - total orbital energy: -0.4508465606E+01 ( -0.11271E+01/electron) - hartree energy : 0.1678380456E+02 ( 0.41960E+01/electron) - exc-corr energy : -0.3422011809E+01 ( -0.85550E+00/electron) - HF exchange energy : -0.7833460699E+00 ( -0.19584E+00/electron) + total energy : -0.1714097807E+02 ( -0.57137E+01/ion) + total orbital energy: -0.4508521929E+01 ( -0.11271E+01/electron) + hartree energy : 0.1678374167E+02 ( 0.41959E+01/electron) + exc-corr energy : -0.3422000289E+01 ( -0.85550E+00/electron) + HF exchange energy : -0.7833431395E+00 ( -0.19584E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1219818477E+02 ( 0.30495E+01/electron) - V_local (planewave) : -0.4310203072E+02 ( -0.10776E+02/electron) - V_nl (planewave) : -0.1182227157E+01 ( -0.29556E+00/electron) - V_Coul (planewave) : 0.3356760912E+02 ( 0.83919E+01/electron) - V_xc. (planewave) : -0.4423309482E+01 ( -0.11058E+01/electron) - K.S. HFX energy : -0.1566692140E+01 ( -0.39167E+00/electron) - Virial Coefficient : -0.1241164855E+01 + kinetic (planewave) : 0.1219813317E+02 ( 0.30495E+01/electron) + V_local (planewave) : -0.4310196410E+02 ( -0.10775E+02/electron) + V_nl (planewave) : -0.1182193824E+01 ( -0.29555E+00/electron) + V_Coul (planewave) : 0.3356748335E+02 ( 0.83919E+01/electron) + V_xc. (planewave) : -0.4423294240E+01 ( -0.11058E+01/electron) + K.S. HFX energy : -0.1566686279E+01 ( -0.39167E+00/electron) + Virial Coefficient : -0.1241170973E+01 orbital energies: - -0.3143808E+00 ( -8.555eV) - -0.3760345E+00 ( -10.232eV) - -0.5500902E+00 ( -14.969eV) - -0.1013727E+01 ( -27.585eV) + -0.3143882E+00 ( -8.555eV) + -0.3760426E+00 ( -10.233eV) + -0.5500964E+00 ( -14.969eV) + -0.1013734E+01 ( -27.585eV) - Total PSPW energy : -0.1714097798E+02 + Total PSPW energy : -0.1714097807E+02 === Spin Contamination === @@ -1287,8 +1289,8 @@ ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.6689, -0.0000 ) au -|mu| = 0.6689 au, 1.7000 Debye +mu = ( -0.0000, 0.6690, -0.0000 ) au +|mu| = 0.6690 au, 1.7004 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -1299,48 +1301,48 @@ mu = ( -0.0000, 0.6689, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.183463E+01 - main loop : 0.266009E+01 - epilogue : 0.864080E-01 - total : 0.458113E+01 - cputime/step: 0.532019E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.179632E+01 + main loop : 0.227657E+02 + epilogue : 0.754210E-01 + total : 0.246375E+02 + cputime/step: 0.119820E+01 ( 19 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.458320E+01 0.916640E+00 100.0 % - i/o time : 0.204676E+00 0.409352E-01 4.5 % - FFTs : 0.517664E+00 0.103533E+00 11.3 % - dot products : 0.175840E-01 0.351679E-02 0.4 % - geodesic : 0.948600E-02 0.189720E-02 0.2 % - ffm_dgemm : 0.137200E-02 0.274400E-03 0.0 % - fmf_dgemm : 0.800598E-02 0.160120E-02 0.2 % - mmm_dgemm : 0.210000E-04 0.420000E-05 0.0 % - m_diagonalize : 0.529980E-04 0.105996E-04 0.0 % - exchange correlation : 0.818598E+00 0.163720E+00 17.9 % - local pseudopotentials : 0.239900E-02 0.479800E-03 0.1 % - non-local pseudopotentials : 0.169200E-01 0.338400E-02 0.4 % - hartree potentials : 0.111787E+00 0.223574E-01 2.4 % - ion-ion interaction : 0.232900E-02 0.465800E-03 0.1 % - structure factors : 0.443798E-02 0.887596E-03 0.1 % - phase factors : 0.100000E-04 0.200000E-05 0.0 % - masking and packing : 0.231056E+00 0.462111E-01 5.0 % - queue fft : 0.129136E+01 0.258272E+00 28.2 % - queue fft (serial) : 0.449951E+00 0.899902E-01 9.8 % - queue fft (message passing): 0.788262E+00 0.157652E+00 17.2 % - HFX potential : 0.121903E+01 0.243807E+00 26.6 % - non-local psp FFM : 0.773101E-02 0.154620E-02 0.2 % - non-local psp FMF : 0.642800E-02 0.128560E-02 0.1 % - non-local psp FFM A : 0.245099E-02 0.490198E-03 0.1 % - non-local psp FFM B : 0.273700E-02 0.547400E-03 0.1 % + total time : 0.246385E+02 0.129676E+01 100.0 % + i/o time : 0.173357E+00 0.912405E-02 0.7 % + FFTs : 0.525894E+01 0.276787E+00 21.3 % + dot products : 0.595070E-01 0.313195E-02 0.2 % + geodesic : 0.825500E-02 0.434474E-03 0.0 % + ffm_dgemm : 0.206970E-01 0.108932E-02 0.1 % + fmf_dgemm : 0.103150E-01 0.542894E-03 0.0 % + mmm_dgemm : 0.132966E-03 0.699821E-05 0.0 % + m_diagonalize : 0.509990E-04 0.268416E-05 0.0 % + exchange correlation : 0.629983E+01 0.331570E+00 25.6 % + local pseudopotentials : 0.270600E-02 0.142421E-03 0.0 % + non-local pseudopotentials : 0.683650E-01 0.359816E-02 0.3 % + hartree potentials : 0.258000E+00 0.135789E-01 1.0 % + ion-ion interaction : 0.253100E-02 0.133211E-03 0.0 % + structure factors : 0.163419E-01 0.860101E-03 0.1 % + phase factors : 0.899900E-05 0.473632E-06 0.0 % + masking and packing : 0.881501E+00 0.463948E-01 3.6 % + queue fft : 0.137731E+02 0.724902E+00 55.9 % + queue fft (serial) : 0.102355E+02 0.538710E+00 41.5 % + queue fft (message passing): 0.330703E+01 0.174054E+00 13.4 % + HFX potential : 0.115254E+02 0.606602E+00 46.8 % + non-local psp FFM : 0.408600E-01 0.215053E-02 0.2 % + non-local psp FMF : 0.123680E-01 0.650947E-03 0.1 % + non-local psp FFM A : 0.105170E-01 0.553524E-03 0.0 % + non-local psp FFM B : 0.191720E-01 0.100905E-02 0.1 % == HFX Counters == - HFX Evalulations = 5 + HFX Evalulations = 19 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:15:25 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:18:26 2022 <<< - Task times cpu: 4.6s wall: 4.6s + Task times cpu: 24.6s wall: 24.6s NWChem Input Module @@ -1433,14 +1435,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:15:25 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:18:26 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1496,8 +1498,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1514,40 +1516,40 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:15:26 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:18:27 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714097800E+02 -0.15515E-07 0.90731E-11 + 10 -0.1714097810E+02 -0.21445E-07 0.13764E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:15:29 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:18:32 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714097800E+02 ( -0.57137E+01/ion) - total orbital energy: -0.4508469150E+01 ( -0.11271E+01/electron) - hartree energy : 0.1678380063E+02 ( 0.41960E+01/electron) - exc-corr energy : -0.3422011172E+01 ( -0.85550E+00/electron) - HF exchange energy : -0.7833459034E+00 ( -0.19584E+00/electron) + total energy : -0.1714097810E+02 ( -0.57137E+01/ion) + total orbital energy: -0.4508533276E+01 ( -0.11271E+01/electron) + hartree energy : 0.1678372888E+02 ( 0.41959E+01/electron) + exc-corr energy : -0.3421997470E+01 ( -0.85550E+00/electron) + HF exchange energy : -0.7833423910E+00 ( -0.19584E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1219818153E+02 ( 0.30495E+01/electron) - V_local (planewave) : -0.4310202733E+02 ( -0.10776E+02/electron) - V_nl (planewave) : -0.1182224197E+01 ( -0.29556E+00/electron) - V_Coul (planewave) : 0.3356760126E+02 ( 0.83919E+01/electron) - V_xc. (planewave) : -0.4423308613E+01 ( -0.11058E+01/electron) - K.S. HFX energy : -0.1566691807E+01 ( -0.39167E+00/electron) - Virial Coefficient : -0.1241165237E+01 + kinetic (planewave) : 0.1219813242E+02 ( 0.30495E+01/electron) + V_local (planewave) : -0.4310193833E+02 ( -0.10775E+02/electron) + V_nl (planewave) : -0.1182209646E+01 ( -0.29555E+00/electron) + V_Coul (planewave) : 0.3356745777E+02 ( 0.83919E+01/electron) + V_xc. (planewave) : -0.4423290706E+01 ( -0.11058E+01/electron) + K.S. HFX energy : -0.1566684782E+01 ( -0.39167E+00/electron) + Virial Coefficient : -0.1241172041E+01 orbital energies: - -0.3143813E+00 ( -8.555eV) - -0.3760350E+00 ( -10.233eV) - -0.5500906E+00 ( -14.969eV) - -0.1013728E+01 ( -27.585eV) + -0.3143897E+00 ( -8.555eV) + -0.3760441E+00 ( -10.233eV) + -0.5500977E+00 ( -14.969eV) + -0.1013735E+01 ( -27.585eV) - Total PSPW energy : -0.1714097800E+02 + Total PSPW energy : -0.1714097810E+02 === Spin Contamination === @@ -1559,31 +1561,31 @@ Time spent doing total step percent == Center of Charge == -spin up ( 0.0000, 0.0539, 0.0000 ) -spin down ( 0.0000, 0.0539, 0.0000 ) - total ( 0.0000, 0.0539, 0.0000 ) +spin up ( 0.0000, 0.0538, 0.0000 ) +spin down ( 0.0000, 0.0538, 0.0000 ) + total ( 0.0000, 0.0538, 0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.6689, -0.0000 ) au -|mu| = 0.6689 au, 1.7000 Debye +mu = ( -0.0000, 0.6690, -0.0000 ) au +|mu| = 0.6690 au, 1.7004 Debye -Translation force removed: ( 0.00000 0.00542 -0.00000) +Translation force removed: ( 0.00000 0.00543 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 0.002375 -0.000000 ) - 2 H ( 0.031562 -0.009496 0.000001 ) - 3 H ( -0.031562 -0.009496 0.000001 ) - C.O.M. ( 0.000000 -0.000000 0.000000 ) + 1 O ( -0.000000 0.002378 0.000000 ) + 2 H ( 0.031549 -0.009508 -0.000000 ) + 3 H ( -0.031549 -0.009508 -0.000000 ) + C.O.M. ( 0.000000 -0.000000 -0.000000 ) =============================================== - |F| = 0.466723E-01 - |F|/nion = 0.155574E-01 - max|Fatom|= 0.329595E-01 ( 1.695eV/Angstrom) + |F| = 0.466601E-01 + |F|/nion = 0.155534E-01 + max|Fatom|= 0.329508E-01 ( 1.694eV/Angstrom) @@ -1596,50 +1598,50 @@ Translation force removed: ( 0.00000 0.00542 -0.00000) == Timing == cputime in seconds - prologue : 0.159539E+01 - main loop : 0.262940E+01 - epilogue : 0.851910E-01 - total : 0.430998E+01 - cputime/step: 0.525880E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.155630E+01 + main loop : 0.507751E+01 + epilogue : 0.126797E+00 + total : 0.676060E+01 + cputime/step: 0.126938E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.431200E+01 0.862399E+00 100.0 % - i/o time : 0.189135E+00 0.378270E-01 4.4 % - FFTs : 0.454201E+00 0.908402E-01 10.5 % - dot products : 0.210949E-01 0.421898E-02 0.5 % - geodesic : 0.100370E-01 0.200740E-02 0.2 % - ffm_dgemm : 0.118800E-02 0.237600E-03 0.0 % - fmf_dgemm : 0.850098E-02 0.170020E-02 0.2 % - mmm_dgemm : 0.200000E-04 0.400000E-05 0.0 % - m_diagonalize : 0.549980E-04 0.109996E-04 0.0 % - exchange correlation : 0.714574E+00 0.142915E+00 16.6 % - local pseudopotentials : 0.614700E-02 0.122940E-02 0.1 % - non-local pseudopotentials : 0.209840E-01 0.419680E-02 0.5 % - hartree potentials : 0.119331E+00 0.238662E-01 2.8 % - ion-ion interaction : 0.616000E-02 0.123200E-02 0.1 % - structure factors : 0.707798E-02 0.141560E-02 0.2 % - phase factors : 0.700000E-05 0.140000E-05 0.0 % - masking and packing : 0.243209E+00 0.486417E-01 5.6 % - queue fft : 0.133287E+01 0.266573E+00 30.9 % - queue fft (serial) : 0.460085E+00 0.920170E-01 10.7 % - queue fft (message passing): 0.815089E+00 0.163018E+00 18.9 % - HFX potential : 0.133505E+01 0.267011E+00 31.0 % - non-local psp FFM : 0.725901E-02 0.145180E-02 0.2 % - non-local psp FMF : 0.624100E-02 0.124820E-02 0.1 % - non-local psp FFM A : 0.241699E-02 0.483398E-03 0.1 % - non-local psp FFM B : 0.274700E-02 0.549400E-03 0.1 % + total time : 0.676159E+01 0.169040E+01 100.0 % + i/o time : 0.228064E+00 0.570160E-01 3.4 % + FFTs : 0.124415E+01 0.311038E+00 18.4 % + dot products : 0.253009E-01 0.632523E-02 0.4 % + geodesic : 0.576600E-02 0.144150E-02 0.1 % + ffm_dgemm : 0.153600E-02 0.384001E-03 0.0 % + fmf_dgemm : 0.429199E-02 0.107300E-02 0.1 % + mmm_dgemm : 0.160000E-04 0.400000E-05 0.0 % + m_diagonalize : 0.519990E-04 0.129997E-04 0.0 % + exchange correlation : 0.142947E+01 0.357367E+00 21.1 % + local pseudopotentials : 0.753500E-02 0.188375E-02 0.1 % + non-local pseudopotentials : 0.275250E-01 0.688125E-02 0.4 % + hartree potentials : 0.145320E+00 0.363300E-01 2.1 % + ion-ion interaction : 0.735500E-02 0.183875E-02 0.1 % + structure factors : 0.100260E-01 0.250650E-02 0.1 % + phase factors : 0.800000E-05 0.200000E-05 0.0 % + masking and packing : 0.218639E+00 0.546597E-01 3.2 % + queue fft : 0.297459E+01 0.743647E+00 44.0 % + queue fft (serial) : 0.219713E+01 0.549282E+00 32.5 % + queue fft (message passing): 0.729624E+00 0.182406E+00 10.8 % + HFX potential : 0.246046E+01 0.615115E+00 36.4 % + non-local psp FFM : 0.111590E-01 0.278975E-02 0.2 % + non-local psp FMF : 0.280200E-02 0.700500E-03 0.0 % + non-local psp FFM A : 0.285799E-02 0.714499E-03 0.0 % + non-local psp FFM B : 0.542700E-02 0.135675E-02 0.1 % == HFX Counters == - HFX Evalulations = 5 + HFX Evalulations = 4 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:15:29 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:18:32 2022 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -17.14097800 0.0D+00 0.03156 0.01556 0.00000 0.00000 113.5 +@ 0 -17.14097810 0.0D+00 0.03155 0.01555 0.00000 0.00000 300.5 Restricting large step in mode 1 eval= 7.6D-02 step=-3.2D-01 new=-3.0D-01 @@ -1658,14 +1660,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:15:29 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:18:32 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1721,8 +1723,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1739,43 +1741,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:15:30 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:18:34 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714072324E+02 -0.70162E-03 0.56423E-01 - 20 -0.1714220402E+02 -0.24799E-04 0.90238E-04 - 30 -0.1714227594E+02 -0.13272E-05 0.21273E-05 - 40 -0.1714227916E+02 -0.96083E-07 0.46478E-07 + 10 -0.1714072528E+02 -0.70116E-03 0.56431E-01 + 20 -0.1714220401E+02 -0.24728E-04 0.90099E-04 + 30 -0.1714227573E+02 -0.13241E-05 0.21208E-05 + 40 -0.1714227894E+02 -0.95897E-07 0.46489E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:16:13 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:20:21 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714227916E+02 ( -0.57141E+01/ion) - total orbital energy: -0.4561163004E+01 ( -0.11403E+01/electron) - hartree energy : 0.1684699661E+02 ( 0.42117E+01/electron) - exc-corr energy : -0.3430161125E+01 ( -0.85754E+00/electron) - HF exchange energy : -0.7856133688E+00 ( -0.19640E+00/electron) - ion-ion energy : 0.2476274437E+01 ( 0.82542E+00/ion) + total energy : -0.1714227894E+02 ( -0.57141E+01/ion) + total orbital energy: -0.4561156343E+01 ( -0.11403E+01/electron) + hartree energy : 0.1684697598E+02 ( 0.42117E+01/electron) + exc-corr energy : -0.3430158324E+01 ( -0.85754E+00/electron) + HF exchange energy : -0.7856125840E+00 ( -0.19640E+00/electron) + ion-ion energy : 0.2476249003E+01 ( 0.82542E+00/ion) - kinetic (planewave) : 0.1220559253E+02 ( 0.30514E+01/electron) - V_local (planewave) : -0.4328803036E+02 ( -0.10822E+02/electron) - V_nl (planewave) : -0.1167337880E+01 ( -0.29183E+00/electron) - V_Coul (planewave) : 0.3369399322E+02 ( 0.84235E+01/electron) - V_xc. (planewave) : -0.4434153774E+01 ( -0.11085E+01/electron) - K.S. HFX energy : -0.1571226738E+01 ( -0.39281E+00/electron) - Virial Coefficient : -0.1244964450E+01 + kinetic (planewave) : 0.1220557756E+02 ( 0.30514E+01/electron) + V_local (planewave) : -0.4328797849E+02 ( -0.10822E+02/electron) + V_nl (planewave) : -0.1167332078E+01 ( -0.29183E+00/electron) + V_Coul (planewave) : 0.3369395195E+02 ( 0.84235E+01/electron) + V_xc. (planewave) : -0.4434150117E+01 ( -0.11085E+01/electron) + K.S. HFX energy : -0.1571225168E+01 ( -0.39281E+00/electron) + Virial Coefficient : -0.1244964334E+01 orbital energies: - -0.3185019E+00 ( -8.667eV) + -0.3185017E+00 ( -8.667eV) -0.4092926E+00 ( -11.138eV) - -0.5226995E+00 ( -14.223eV) - -0.1030087E+01 ( -28.030eV) + -0.5226979E+00 ( -14.223eV) + -0.1030086E+01 ( -28.030eV) - Total PSPW energy : -0.1714227916E+02 + Total PSPW energy : -0.1714227894E+02 === Spin Contamination === @@ -1790,7 +1792,7 @@ Time spent doing total step percent spin up ( -0.0000, -0.0450, 0.0000 ) spin down ( -0.0000, -0.0450, 0.0000 ) total ( -0.0000, -0.0450, 0.0000 ) -ionic ( -0.0000, 0.0512, 0.0000 ) +ionic ( -0.0000, 0.0512, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -1807,49 +1809,49 @@ mu = ( 0.0000, 0.7696, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.159471E+01 - main loop : 0.430706E+02 - epilogue : 0.873750E-01 - total : 0.447526E+02 - cputime/step: 0.506712E+00 ( 85 evalulations, 38 linesearches) + prologue : 0.198421E+01 + main loop : 0.106679E+03 + epilogue : 0.866800E-01 + total : 0.108750E+03 + cputime/step: 0.124045E+01 ( 86 evalulations, 38 linesearches) Time spent doing total step percent - total time : 0.447546E+02 0.526524E+00 100.0 % - i/o time : 0.194693E+00 0.229051E-02 0.4 % - FFTs : 0.757990E+01 0.891754E-01 16.9 % - dot products : 0.326786E+00 0.384454E-02 0.7 % - geodesic : 0.402703E+00 0.473768E-02 0.9 % - ffm_dgemm : 0.363181E-01 0.427272E-03 0.1 % - fmf_dgemm : 0.311731E+00 0.366743E-02 0.7 % - mmm_dgemm : 0.697996E-03 0.821172E-05 0.0 % - m_diagonalize : 0.100897E-02 0.118702E-04 0.0 % - exchange correlation : 0.125228E+02 0.147327E+00 28.0 % - local pseudopotentials : 0.247800E-02 0.291529E-04 0.0 % - non-local pseudopotentials : 0.319225E+00 0.375559E-02 0.7 % - hartree potentials : 0.642665E+00 0.756076E-02 1.4 % - ion-ion interaction : 0.932700E-02 0.109729E-03 0.0 % - structure factors : 0.499597E-01 0.587761E-03 0.1 % - phase factors : 0.109990E-04 0.129400E-06 0.0 % - masking and packing : 0.368439E+01 0.433458E-01 8.2 % - queue fft : 0.216494E+02 0.254699E+00 48.4 % - queue fft (serial) : 0.759287E+01 0.893279E-01 17.0 % - queue fft (message passing): 0.131751E+02 0.155001E+00 29.4 % - HFX potential : 0.211006E+02 0.248243E+00 47.1 % - non-local psp FFM : 0.152260E+00 0.179129E-02 0.3 % - non-local psp FMF : 0.113495E+00 0.133524E-02 0.3 % - non-local psp FFM A : 0.453408E-01 0.533421E-03 0.1 % - non-local psp FFM B : 0.547130E-01 0.643683E-03 0.1 % + total time : 0.108751E+03 0.126455E+01 100.0 % + i/o time : 0.191461E+00 0.222629E-02 0.2 % + FFTs : 0.243621E+02 0.283280E+00 22.4 % + dot products : 0.425271E+00 0.494501E-02 0.4 % + geodesic : 0.368538E+00 0.428533E-02 0.3 % + ffm_dgemm : 0.592811E-01 0.689315E-03 0.1 % + fmf_dgemm : 0.227982E+00 0.265095E-02 0.2 % + mmm_dgemm : 0.880000E-03 0.102326E-04 0.0 % + m_diagonalize : 0.101197E-02 0.117671E-04 0.0 % + exchange correlation : 0.295775E+02 0.343924E+00 27.2 % + local pseudopotentials : 0.304700E-02 0.354302E-04 0.0 % + non-local pseudopotentials : 0.323449E+00 0.376103E-02 0.3 % + hartree potentials : 0.799111E+00 0.929199E-02 0.7 % + ion-ion interaction : 0.116850E-01 0.135872E-03 0.0 % + structure factors : 0.738357E-01 0.858554E-03 0.1 % + phase factors : 0.899900E-05 0.104640E-06 0.0 % + masking and packing : 0.408934E+01 0.475505E-01 3.8 % + queue fft : 0.639429E+02 0.743522E+00 58.8 % + queue fft (serial) : 0.472719E+02 0.549673E+00 43.5 % + queue fft (message passing): 0.156212E+02 0.181642E+00 14.4 % + HFX potential : 0.534307E+02 0.621288E+00 49.1 % + non-local psp FFM : 0.188225E+00 0.218866E-02 0.2 % + non-local psp FMF : 0.621130E-01 0.722244E-03 0.1 % + non-local psp FFM A : 0.510288E-01 0.593358E-03 0.0 % + non-local psp FFM B : 0.897050E-01 0.104308E-02 0.1 % == HFX Counters == - HFX Evalulations = 85 + HFX Evalulations = 86 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:16:14 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:20:21 2022 <<< Line search: step= 1.00 grad=-9.8D-03 hess= 8.5D-03 energy= -17.142279 mode=downhill - new step= 0.58 predicted energy= -17.143800 + new step= 0.58 predicted energy= -17.143798 -------- Step 1 @@ -1863,9 +1865,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.10104297 -0.00000000 - 2 H 1.0000 -0.75576332 0.48877149 0.00000000 - 3 H 1.0000 0.75576332 0.48877149 0.00000000 + 1 O 8.0000 -0.00000000 -0.10104724 0.00000000 + 2 H 1.0000 -0.75576042 0.48877362 -0.00000000 + 3 H 1.0000 0.75576043 0.48877362 -0.00000000 Atomic Mass ----------- @@ -1874,13 +1876,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.1818977156 + Effective nuclear repulsion energy (a.u.) 9.1818837591 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000600 0.3197400986 -0.0000000000 + -0.0000000592 0.3196835956 0.0000000000 **************************************************** * * @@ -1897,14 +1899,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:16:14 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:20:21 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1960,8 +1962,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1978,43 +1980,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:16:15 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:20:23 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714357327E+02 -0.12419E-03 0.10295E-01 - 20 -0.1714382594E+02 -0.38848E-05 0.16498E-04 - 30 -0.1714383740E+02 -0.22624E-06 0.29362E-06 - 40 -0.1714383777E+02 -0.89539E-07 0.42953E-08 + 10 -0.1714357318E+02 -0.12417E-03 0.10293E-01 + 20 -0.1714382580E+02 -0.38839E-05 0.16495E-04 + 30 -0.1714383726E+02 -0.22619E-06 0.29354E-06 + 40 -0.1714383764E+02 -0.89521E-07 0.42946E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:16:52 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:21:58 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714383777E+02 ( -0.57146E+01/ion) - total orbital energy: -0.4544788509E+01 ( -0.11362E+01/electron) - hartree energy : 0.1683463808E+02 ( 0.42087E+01/electron) - exc-corr energy : -0.3428937107E+01 ( -0.85723E+00/electron) - HF exchange energy : -0.7853165219E+00 ( -0.19633E+00/electron) - ion-ion energy : 0.2446760241E+01 ( 0.81559E+00/ion) + total energy : -0.1714383764E+02 ( -0.57146E+01/ion) + total orbital energy: -0.4544786632E+01 ( -0.11362E+01/electron) + hartree energy : 0.1683462898E+02 ( 0.42087E+01/electron) + exc-corr energy : -0.3428935843E+01 ( -0.85723E+00/electron) + HF exchange energy : -0.7853161686E+00 ( -0.19633E+00/electron) + ion-ion energy : 0.2446750126E+01 ( 0.81558E+00/ion) - kinetic (planewave) : 0.1221192459E+02 ( 0.30530E+01/electron) - V_local (planewave) : -0.4324544221E+02 ( -0.10811E+02/electron) - V_nl (planewave) : -0.1177464844E+01 ( -0.29437E+00/electron) - V_Coul (planewave) : 0.3366927616E+02 ( 0.84173E+01/electron) - V_xc. (planewave) : -0.4432449160E+01 ( -0.11081E+01/electron) - K.S. HFX energy : -0.1570633044E+01 ( -0.39266E+00/electron) - Virial Coefficient : -0.1243545188E+01 + kinetic (planewave) : 0.1221191630E+02 ( 0.30530E+01/electron) + V_local (planewave) : -0.4324542019E+02 ( -0.10811E+02/electron) + V_nl (planewave) : -0.1177460846E+01 ( -0.29437E+00/electron) + V_Coul (planewave) : 0.3366925796E+02 ( 0.84173E+01/electron) + V_xc. (planewave) : -0.4432447521E+01 ( -0.11081E+01/electron) + K.S. HFX energy : -0.1570632337E+01 ( -0.39266E+00/electron) + Virial Coefficient : -0.1243545257E+01 orbital energies: -0.3169604E+00 ( -8.625eV) - -0.3950955E+00 ( -10.751eV) - -0.5364970E+00 ( -14.599eV) + -0.3950969E+00 ( -10.751eV) + -0.5364948E+00 ( -14.599eV) -0.1023841E+01 ( -27.860eV) - Total PSPW energy : -0.1714383777E+02 + Total PSPW energy : -0.1714383764E+02 === Spin Contamination === @@ -2029,7 +2031,7 @@ Time spent doing total step percent spin up ( -0.0000, -0.0035, 0.0000 ) spin down ( -0.0000, -0.0035, 0.0000 ) total ( -0.0000, -0.0035, 0.0000 ) -ionic ( -0.0000, 0.0877, 0.0000 ) +ionic ( -0.0000, 0.0877, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2043,14 +2045,14 @@ Translation force removed: ( 0.00000 0.01660 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.007013 0.000000 ) - 2 H ( 0.013398 -0.028044 -0.000000 ) - 3 H ( -0.013398 -0.028044 -0.000000 ) - C.O.M. ( 0.000000 0.000000 -0.000000 ) + 1 O ( 0.000000 0.007014 0.000000 ) + 2 H ( 0.013398 -0.028048 -0.000000 ) + 3 H ( -0.013398 -0.028048 -0.000000 ) + C.O.M. ( -0.000000 -0.000000 0.000000 ) =============================================== - |F| = 0.445106E-01 - |F|/nion = 0.148369E-01 - max|Fatom|= 0.310806E-01 ( 1.598eV/Angstrom) + |F| = 0.445155E-01 + |F|/nion = 0.148385E-01 + max|Fatom|= 0.310840E-01 ( 1.598eV/Angstrom) @@ -2063,50 +2065,50 @@ Translation force removed: ( 0.00000 0.01660 0.00000) == Timing == cputime in seconds - prologue : 0.160506E+01 - main loop : 0.372054E+02 - epilogue : 0.883320E-01 - total : 0.388988E+02 - cputime/step: 0.496073E+00 ( 75 evalulations, 33 linesearches) + prologue : 0.162584E+01 + main loop : 0.953183E+02 + epilogue : 0.747320E-01 + total : 0.970188E+02 + cputime/step: 0.125419E+01 ( 76 evalulations, 33 linesearches) Time spent doing total step percent - total time : 0.389010E+02 0.518680E+00 100.0 % - i/o time : 0.207592E+00 0.276789E-02 0.5 % - FFTs : 0.656855E+01 0.875807E-01 16.9 % - dot products : 0.270895E+00 0.361194E-02 0.7 % - geodesic : 0.329558E+00 0.439411E-02 0.8 % - ffm_dgemm : 0.310591E-01 0.414121E-03 0.1 % - fmf_dgemm : 0.266481E+00 0.355307E-02 0.7 % - mmm_dgemm : 0.599995E-03 0.799993E-05 0.0 % - m_diagonalize : 0.859968E-03 0.114662E-04 0.0 % - exchange correlation : 0.108602E+02 0.144803E+00 27.9 % - local pseudopotentials : 0.539900E-02 0.719867E-04 0.0 % - non-local pseudopotentials : 0.267680E+00 0.356907E-02 0.7 % - hartree potentials : 0.562460E+00 0.749946E-02 1.4 % - ion-ion interaction : 0.132740E-01 0.176987E-03 0.0 % - structure factors : 0.447717E-01 0.596957E-03 0.1 % - phase factors : 0.700000E-05 0.933333E-07 0.0 % - masking and packing : 0.314187E+01 0.418915E-01 8.1 % - queue fft : 0.186960E+02 0.249281E+00 48.1 % - queue fft (serial) : 0.662740E+01 0.883653E-01 17.0 % - queue fft (message passing): 0.113087E+02 0.150783E+00 29.1 % - HFX potential : 0.182494E+02 0.243325E+00 46.9 % - non-local psp FFM : 0.125042E+00 0.166723E-02 0.3 % - non-local psp FMF : 0.951230E-01 0.126831E-02 0.2 % - non-local psp FFM A : 0.393698E-01 0.524931E-03 0.1 % - non-local psp FFM B : 0.432420E-01 0.576560E-03 0.1 % + total time : 0.970199E+02 0.127658E+01 100.0 % + i/o time : 0.188100E+00 0.247500E-02 0.2 % + FFTs : 0.216915E+02 0.285415E+00 22.4 % + dot products : 0.361505E+00 0.475665E-02 0.4 % + geodesic : 0.287003E+00 0.377635E-02 0.3 % + ffm_dgemm : 0.511711E-01 0.673304E-03 0.1 % + fmf_dgemm : 0.196975E+00 0.259177E-02 0.2 % + mmm_dgemm : 0.767999E-03 0.101052E-04 0.0 % + m_diagonalize : 0.861972E-03 0.113417E-04 0.0 % + exchange correlation : 0.264051E+02 0.347436E+00 27.2 % + local pseudopotentials : 0.704100E-02 0.926447E-04 0.0 % + non-local pseudopotentials : 0.305095E+00 0.401441E-02 0.3 % + hartree potentials : 0.747748E+00 0.983879E-02 0.8 % + ion-ion interaction : 0.159510E-01 0.209882E-03 0.0 % + structure factors : 0.712887E-01 0.938009E-03 0.1 % + phase factors : 0.799900E-05 0.105250E-06 0.0 % + masking and packing : 0.369174E+01 0.485756E-01 3.8 % + queue fft : 0.571963E+02 0.752583E+00 59.0 % + queue fft (serial) : 0.421584E+02 0.554716E+00 43.5 % + queue fft (message passing): 0.140966E+02 0.185482E+00 14.5 % + HFX potential : 0.480372E+02 0.632068E+00 49.5 % + non-local psp FFM : 0.170435E+00 0.224257E-02 0.2 % + non-local psp FMF : 0.581320E-01 0.764895E-03 0.1 % + non-local psp FFM A : 0.460428E-01 0.605826E-03 0.0 % + non-local psp FFM B : 0.818040E-01 0.107637E-02 0.1 % == HFX Counters == - HFX Evalulations = 75 + HFX Evalulations = 76 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:16:53 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:21:58 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -17.14383777 -2.9D-03 0.02804 0.01484 0.05898 0.10438 197.2 +@ 1 -17.14383764 -2.9D-03 0.02805 0.01484 0.05898 0.10439 506.3 **************************************************** @@ -2124,14 +2126,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:16:53 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:21:58 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2187,8 +2189,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2205,43 +2207,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:16:54 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:22:00 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714400597E+02 -0.90724E-04 0.10277E-01 - 20 -0.1714419442E+02 -0.24912E-05 0.83950E-05 - 30 -0.1714420077E+02 -0.11127E-06 0.27304E-06 - 40 -0.1714420086E+02 -0.83946E-07 0.34652E-09 + 10 -0.1714400598E+02 -0.90738E-04 0.10279E-01 + 20 -0.1714419445E+02 -0.24915E-05 0.83958E-05 + 30 -0.1714420080E+02 -0.11128E-06 0.27306E-06 + 40 -0.1714420088E+02 -0.83950E-07 0.34652E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:17:29 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:23:29 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714420086E+02 ( -0.57147E+01/ion) - total orbital energy: -0.4618468550E+01 ( -0.11546E+01/electron) - hartree energy : 0.1704923455E+02 ( 0.42623E+01/electron) - exc-corr energy : -0.3458366546E+01 ( -0.86459E+00/electron) - HF exchange energy : -0.7934680344E+00 ( -0.19837E+00/electron) - ion-ion energy : 0.2717562557E+01 ( 0.90585E+00/ion) + total energy : -0.1714420088E+02 ( -0.57147E+01/ion) + total orbital energy: -0.4618468108E+01 ( -0.11546E+01/electron) + hartree energy : 0.1704923227E+02 ( 0.42623E+01/electron) + exc-corr energy : -0.3458366223E+01 ( -0.86459E+00/electron) + HF exchange energy : -0.7934679462E+00 ( -0.19837E+00/electron) + ion-ion energy : 0.2717559983E+01 ( 0.90585E+00/ion) - kinetic (planewave) : 0.1237545169E+02 ( 0.30939E+01/electron) - V_local (planewave) : -0.4379203409E+02 ( -0.10948E+02/electron) - V_nl (planewave) : -0.1242580978E+01 ( -0.31065E+00/electron) - V_Coul (planewave) : 0.3409846910E+02 ( 0.85246E+01/electron) - V_xc. (planewave) : -0.4470838202E+01 ( -0.11177E+01/electron) - K.S. HFX energy : -0.1586936069E+01 ( -0.39673E+00/electron) - Virial Coefficient : -0.1244963381E+01 + kinetic (planewave) : 0.1237544930E+02 ( 0.30939E+01/electron) + V_local (planewave) : -0.4379202850E+02 ( -0.10948E+02/electron) + V_nl (planewave) : -0.1242579760E+01 ( -0.31064E+00/electron) + V_Coul (planewave) : 0.3409846453E+02 ( 0.85246E+01/electron) + V_xc. (planewave) : -0.4470837783E+01 ( -0.11177E+01/electron) + K.S. HFX energy : -0.1586935892E+01 ( -0.39673E+00/electron) + Virial Coefficient : -0.1244963406E+01 orbital energies: -0.3193952E+00 ( -8.691eV) - -0.3937304E+00 ( -10.714eV) - -0.5570458E+00 ( -15.158eV) + -0.3937309E+00 ( -10.714eV) + -0.5570450E+00 ( -15.158eV) -0.1039063E+01 ( -28.275eV) - Total PSPW energy : -0.1714420086E+02 + Total PSPW energy : -0.1714420088E+02 === Spin Contamination === @@ -2256,7 +2258,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0297, 0.0000 ) spin down ( -0.0000, 0.0297, 0.0000 ) total ( -0.0000, 0.0297, 0.0000 ) -ionic ( -0.0000, 0.1183, 0.0000 ) +ionic ( -0.0000, 0.1183, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2273,46 +2275,46 @@ mu = ( 0.0000, 0.7083, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.158976E+01 - main loop : 0.352060E+02 - epilogue : 0.872840E-01 - total : 0.368831E+02 - cputime/step: 0.495859E+00 ( 71 evalulations, 31 linesearches) + prologue : 0.163095E+01 + main loop : 0.891701E+02 + epilogue : 0.727750E-01 + total : 0.908738E+02 + cputime/step: 0.125592E+01 ( 71 evalulations, 31 linesearches) Time spent doing total step percent - total time : 0.368850E+02 0.519507E+00 100.0 % - i/o time : 0.187053E+00 0.263455E-02 0.5 % - FFTs : 0.621305E+01 0.875078E-01 16.8 % - dot products : 0.243060E+00 0.342338E-02 0.7 % - geodesic : 0.311306E+00 0.438459E-02 0.8 % - ffm_dgemm : 0.292791E-01 0.412381E-03 0.1 % - fmf_dgemm : 0.251180E+00 0.353774E-02 0.7 % - mmm_dgemm : 0.556997E-03 0.784503E-05 0.0 % - m_diagonalize : 0.800975E-03 0.112813E-04 0.0 % - exchange correlation : 0.103311E+02 0.145509E+00 28.0 % - local pseudopotentials : 0.226600E-02 0.319155E-04 0.0 % - non-local pseudopotentials : 0.243604E+00 0.343104E-02 0.7 % - hartree potentials : 0.529011E+00 0.745086E-02 1.4 % - ion-ion interaction : 0.936600E-02 0.131915E-03 0.0 % - structure factors : 0.393787E-01 0.554630E-03 0.1 % - phase factors : 0.900000E-05 0.126761E-06 0.0 % - masking and packing : 0.299747E+01 0.422178E-01 8.1 % - queue fft : 0.176744E+02 0.248935E+00 47.9 % - queue fft (serial) : 0.623951E+01 0.878805E-01 16.9 % - queue fft (message passing): 0.107075E+02 0.150810E+00 29.0 % - HFX potential : 0.172653E+02 0.243173E+00 46.8 % - non-local psp FFM : 0.113339E+00 0.159632E-02 0.3 % - non-local psp FMF : 0.903760E-01 0.127290E-02 0.2 % - non-local psp FFM A : 0.356018E-01 0.501434E-03 0.1 % - non-local psp FFM B : 0.389430E-01 0.548493E-03 0.1 % + total time : 0.908749E+02 0.127993E+01 100.0 % + i/o time : 0.193713E+00 0.272835E-02 0.2 % + FFTs : 0.203678E+02 0.286870E+00 22.4 % + dot products : 0.331936E+00 0.467516E-02 0.4 % + geodesic : 0.268079E+00 0.377576E-02 0.3 % + ffm_dgemm : 0.483011E-01 0.680297E-03 0.1 % + fmf_dgemm : 0.184408E+00 0.259729E-02 0.2 % + mmm_dgemm : 0.730000E-03 0.102817E-04 0.0 % + m_diagonalize : 0.808972E-03 0.113940E-04 0.0 % + exchange correlation : 0.247349E+02 0.348379E+00 27.2 % + local pseudopotentials : 0.267400E-02 0.376620E-04 0.0 % + non-local pseudopotentials : 0.269068E+00 0.378969E-02 0.3 % + hartree potentials : 0.691276E+00 0.973628E-02 0.8 % + ion-ion interaction : 0.104030E-01 0.146521E-03 0.0 % + structure factors : 0.617107E-01 0.869165E-03 0.1 % + phase factors : 0.699900E-05 0.985775E-07 0.0 % + masking and packing : 0.345229E+01 0.486238E-01 3.8 % + queue fft : 0.533439E+02 0.751323E+00 58.7 % + queue fft (serial) : 0.391862E+02 0.551919E+00 43.1 % + queue fft (message passing): 0.132535E+02 0.186669E+00 14.6 % + HFX potential : 0.448071E+02 0.631085E+00 49.3 % + non-local psp FFM : 0.155329E+00 0.218773E-02 0.2 % + non-local psp FMF : 0.524510E-01 0.738746E-03 0.1 % + non-local psp FFM A : 0.417028E-01 0.587364E-03 0.0 % + non-local psp FFM B : 0.743390E-01 0.104703E-02 0.1 % == HFX Counters == HFX Evalulations = 71 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:17:29 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:23:29 2022 <<< Line search: step= 1.00 grad=-2.6D-03 hess= 2.2D-03 energy= -17.144201 mode=downhill new step= 0.58 predicted energy= -17.144582 @@ -2329,9 +2331,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08596645 -0.00000000 - 2 H 1.0000 -0.74609616 0.48123322 0.00000000 - 3 H 1.0000 0.74609616 0.48123322 0.00000000 + 1 O 8.0000 -0.00000000 -0.08596823 0.00000000 + 2 H 1.0000 -0.74609381 0.48123411 -0.00000000 + 3 H 1.0000 0.74609381 0.48123411 -0.00000000 Atomic Mass ----------- @@ -2340,13 +2342,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.3886534063 + Effective nuclear repulsion energy (a.u.) 9.3886569812 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000401 0.5191736139 0.0000000000 + -0.0000000397 0.5191500717 -0.0000000000 **************************************************** * * @@ -2363,14 +2365,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:17:29 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:23:29 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2426,8 +2428,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2444,14 +2446,14 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:17:31 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:23:31 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714456967E+02 -0.15789E-04 0.18101E-02 - 20 -0.1714460237E+02 -0.41512E-06 0.14314E-05 - 30 -0.1714460322E+02 -0.77289E-07 0.21894E-07 + 10 -0.1714456967E+02 -0.15789E-04 0.18102E-02 + 20 -0.1714460237E+02 -0.41510E-06 0.14313E-05 + 30 -0.1714460322E+02 -0.77283E-07 0.21892E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:17:59 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:24:43 2022 <<< == Summary Of Results == @@ -2459,25 +2461,25 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714460322E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4587369396E+01 ( -0.11468E+01/electron) - hartree energy : 0.1695835285E+02 ( 0.42396E+01/electron) - exc-corr energy : -0.3445833832E+01 ( -0.86146E+00/electron) - HF exchange energy : -0.7900096278E+00 ( -0.19750E+00/electron) - ion-ion energy : 0.2602450810E+01 ( 0.86748E+00/ion) + total orbital energy: -0.4587370720E+01 ( -0.11468E+01/electron) + hartree energy : 0.1695835461E+02 ( 0.42396E+01/electron) + exc-corr energy : -0.3445834059E+01 ( -0.86146E+00/electron) + HF exchange energy : -0.7900096908E+00 ( -0.19750E+00/electron) + ion-ion energy : 0.2602453751E+01 ( 0.86748E+00/ion) - kinetic (planewave) : 0.1230520965E+02 ( 0.30763E+01/electron) - V_local (planewave) : -0.4356012378E+02 ( -0.10890E+02/electron) - V_nl (planewave) : -0.1214649288E+01 ( -0.30366E+00/electron) - V_Coul (planewave) : 0.3391670571E+02 ( 0.84792E+01/electron) - V_xc. (planewave) : -0.4454492427E+01 ( -0.11136E+01/electron) - K.S. HFX energy : -0.1580019256E+01 ( -0.39500E+00/electron) - Virial Coefficient : -0.1244396498E+01 + kinetic (planewave) : 0.1230520996E+02 ( 0.30763E+01/electron) + V_local (planewave) : -0.4356012884E+02 ( -0.10890E+02/electron) + V_nl (planewave) : -0.1214648947E+01 ( -0.30366E+00/electron) + V_Coul (planewave) : 0.3391670922E+02 ( 0.84792E+01/electron) + V_xc. (planewave) : -0.4454492727E+01 ( -0.11136E+01/electron) + K.S. HFX energy : -0.1580019382E+01 ( -0.39500E+00/electron) + Virial Coefficient : -0.1244396589E+01 orbital energies: - -0.3183888E+00 ( -8.664eV) - -0.3943666E+00 ( -10.731eV) - -0.5482859E+00 ( -14.920eV) - -0.1032643E+01 ( -28.100eV) + -0.3183889E+00 ( -8.664eV) + -0.3943675E+00 ( -10.731eV) + -0.5482852E+00 ( -14.920eV) + -0.1032644E+01 ( -28.100eV) Total PSPW energy : -0.1714460322E+02 @@ -2494,7 +2496,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0158, 0.0000 ) spin down ( -0.0000, 0.0158, 0.0000 ) total ( -0.0000, 0.0158, 0.0000 ) -ionic ( -0.0000, 0.1055, 0.0000 ) +ionic ( -0.0000, 0.1055, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2509,13 +2511,13 @@ Translation force removed: ( 0.00000 0.00022 0.00000) ============= Ion Gradients ================= Ion Forces: 1 O ( 0.000000 0.000052 0.000000 ) - 2 H ( 0.000191 -0.000207 -0.000000 ) - 3 H ( -0.000191 -0.000207 -0.000000 ) + 2 H ( 0.000190 -0.000208 -0.000000 ) + 3 H ( -0.000190 -0.000208 -0.000000 ) C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.402109E-03 - |F|/nion = 0.134036E-03 - max|Fatom|= 0.281969E-03 ( 0.014eV/Angstrom) + |F| = 0.402119E-03 + |F|/nion = 0.134040E-03 + max|Fatom|= 0.281959E-03 ( 0.014eV/Angstrom) @@ -2528,50 +2530,50 @@ Translation force removed: ( 0.00000 0.00022 0.00000) == Timing == cputime in seconds - prologue : 0.156376E+01 - main loop : 0.279929E+02 - epilogue : 0.925060E-01 - total : 0.296492E+02 - cputime/step: 0.491104E+00 ( 57 evalulations, 25 linesearches) + prologue : 0.155154E+01 + main loop : 0.727969E+02 + epilogue : 0.790460E-01 + total : 0.744275E+02 + cputime/step: 0.127714E+01 ( 57 evalulations, 25 linesearches) Time spent doing total step percent - total time : 0.296511E+02 0.520195E+00 100.0 % - i/o time : 0.194698E+00 0.341575E-02 0.7 % - FFTs : 0.489301E+01 0.858424E-01 16.5 % - dot products : 0.194872E+00 0.341881E-02 0.7 % - geodesic : 0.242885E+00 0.426114E-02 0.8 % - ffm_dgemm : 0.220941E-01 0.387615E-03 0.1 % - fmf_dgemm : 0.197743E+00 0.346917E-02 0.7 % - mmm_dgemm : 0.408000E-03 0.715789E-05 0.0 % - m_diagonalize : 0.654977E-03 0.114908E-04 0.0 % - exchange correlation : 0.816513E+01 0.143248E+00 27.5 % - local pseudopotentials : 0.547500E-02 0.960526E-04 0.0 % - non-local pseudopotentials : 0.200245E+00 0.351307E-02 0.7 % - hartree potentials : 0.438899E+00 0.769998E-02 1.5 % - ion-ion interaction : 0.112990E-01 0.198228E-03 0.0 % - structure factors : 0.359468E-01 0.630645E-03 0.1 % - phase factors : 0.109990E-04 0.192965E-06 0.0 % - masking and packing : 0.238919E+01 0.419156E-01 8.1 % - queue fft : 0.140994E+02 0.247358E+00 47.6 % - queue fft (serial) : 0.498640E+01 0.874807E-01 16.8 % - queue fft (message passing): 0.854417E+01 0.149898E+00 28.8 % - HFX potential : 0.138137E+02 0.242345E+00 46.6 % - non-local psp FFM : 0.903711E-01 0.158546E-02 0.3 % - non-local psp FMF : 0.726030E-01 0.127374E-02 0.2 % - non-local psp FFM A : 0.288739E-01 0.506559E-03 0.1 % - non-local psp FFM B : 0.316130E-01 0.554614E-03 0.1 % + total time : 0.744284E+02 0.130576E+01 100.0 % + i/o time : 0.180424E+00 0.316533E-02 0.2 % + FFTs : 0.165955E+02 0.291149E+00 22.3 % + dot products : 0.284603E+00 0.499304E-02 0.4 % + geodesic : 0.239008E+00 0.419312E-02 0.3 % + ffm_dgemm : 0.436461E-01 0.765720E-03 0.1 % + fmf_dgemm : 0.163000E+00 0.285964E-02 0.2 % + mmm_dgemm : 0.612000E-03 0.107368E-04 0.0 % + m_diagonalize : 0.724978E-03 0.127189E-04 0.0 % + exchange correlation : 0.201442E+02 0.353407E+00 27.1 % + local pseudopotentials : 0.710800E-02 0.124702E-03 0.0 % + non-local pseudopotentials : 0.227461E+00 0.399054E-02 0.3 % + hartree potentials : 0.582184E+00 0.102138E-01 0.8 % + ion-ion interaction : 0.143900E-01 0.252456E-03 0.0 % + structure factors : 0.554258E-01 0.972382E-03 0.1 % + phase factors : 0.899900E-05 0.157877E-06 0.0 % + masking and packing : 0.285264E+01 0.500462E-01 3.8 % + queue fft : 0.434728E+02 0.762681E+00 58.4 % + queue fft (serial) : 0.318029E+02 0.557946E+00 42.7 % + queue fft (message passing): 0.109271E+02 0.191703E+00 14.7 % + HFX potential : 0.364106E+02 0.638782E+00 48.9 % + non-local psp FFM : 0.126764E+00 0.222393E-02 0.2 % + non-local psp FMF : 0.427740E-01 0.750421E-03 0.1 % + non-local psp FFM A : 0.338459E-01 0.593787E-03 0.0 % + non-local psp FFM B : 0.608090E-01 0.106682E-02 0.1 % == HFX Counters == HFX Evalulations = 57 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:17:59 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:24:43 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -17.14460322 -7.7D-04 0.00021 0.00013 0.01447 0.02849 263.8 +@ 2 -17.14460322 -7.7D-04 0.00021 0.00013 0.01447 0.02850 671.6 ok ok **************************************************** @@ -2589,14 +2591,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:17:59 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:24:43 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2652,8 +2654,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2670,12 +2672,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:18:01 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:24:45 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714460334E+02 -0.75712E-07 0.38394E-07 + 10 -0.1714460334E+02 -0.75426E-07 0.39092E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:18:05 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:24:56 2022 <<< == Summary Of Results == @@ -2683,24 +2685,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714460334E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4588390418E+01 ( -0.11471E+01/electron) - hartree energy : 0.1695918402E+02 ( 0.42398E+01/electron) - exc-corr energy : -0.3445954007E+01 ( -0.86149E+00/electron) - HF exchange energy : -0.7900430913E+00 ( -0.19751E+00/electron) - ion-ion energy : 0.2604234062E+01 ( 0.86808E+00/ion) + total orbital energy: -0.4588389318E+01 ( -0.11471E+01/electron) + hartree energy : 0.1695918489E+02 ( 0.42398E+01/electron) + exc-corr energy : -0.3445953908E+01 ( -0.86149E+00/electron) + HF exchange energy : -0.7900430779E+00 ( -0.19751E+00/electron) + ion-ion energy : 0.2604233864E+01 ( 0.86808E+00/ion) - kinetic (planewave) : 0.1230577963E+02 ( 0.30764E+01/electron) - V_local (planewave) : -0.4356291985E+02 ( -0.10891E+02/electron) - V_nl (planewave) : -0.1214884111E+01 ( -0.30372E+00/electron) - V_Coul (planewave) : 0.3391836805E+02 ( 0.84796E+01/electron) - V_xc. (planewave) : -0.4454647951E+01 ( -0.11137E+01/electron) - K.S. HFX energy : -0.1580086183E+01 ( -0.39502E+00/electron) - Virial Coefficient : -0.1244462710E+01 + kinetic (planewave) : 0.1230578014E+02 ( 0.30764E+01/electron) + V_local (planewave) : -0.4356292100E+02 ( -0.10891E+02/electron) + V_nl (planewave) : -0.1214884249E+01 ( -0.30372E+00/electron) + V_Coul (planewave) : 0.3391836977E+02 ( 0.84796E+01/electron) + V_xc. (planewave) : -0.4454647827E+01 ( -0.11137E+01/electron) + K.S. HFX energy : -0.1580086156E+01 ( -0.39502E+00/electron) + Virial Coefficient : -0.1244462612E+01 orbital energies: - -0.3184774E+00 ( -8.666eV) - -0.3944843E+00 ( -10.735eV) - -0.5483969E+00 ( -14.923eV) + -0.3184771E+00 ( -8.666eV) + -0.3944842E+00 ( -10.735eV) + -0.5483968E+00 ( -14.923eV) -0.1032837E+01 ( -28.105eV) Total PSPW energy : -0.1714460334E+02 @@ -2718,13 +2720,13 @@ Time spent doing total step percent spin up ( -0.0000, 0.0158, 0.0000 ) spin down ( -0.0000, 0.0158, 0.0000 ) total ( -0.0000, 0.0158, 0.0000 ) -ionic ( 0.0000, 0.1055, 0.0000 ) +ionic ( 0.0000, 0.1055, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.7177, -0.0000 ) au -|mu| = 0.7177 au, 1.8241 Debye +|mu| = 0.7177 au, 1.8242 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -2735,49 +2737,49 @@ mu = ( 0.0000, 0.7177, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.159176E+01 - main loop : 0.389512E+01 - epilogue : 0.937720E-01 - total : 0.558065E+01 - cputime/step: 0.486890E+00 ( 8 evalulations, 3 linesearches) + prologue : 0.161170E+01 + main loop : 0.109695E+02 + epilogue : 0.983550E-01 + total : 0.126795E+02 + cputime/step: 0.137119E+01 ( 8 evalulations, 3 linesearches) Time spent doing total step percent - total time : 0.558263E+01 0.697829E+00 100.0 % - i/o time : 0.195012E+00 0.243765E-01 3.5 % - FFTs : 0.696169E+00 0.870211E-01 12.5 % - dot products : 0.251159E-01 0.313949E-02 0.4 % - geodesic : 0.262620E-01 0.328275E-02 0.5 % - ffm_dgemm : 0.264501E-02 0.330626E-03 0.0 % - fmf_dgemm : 0.220380E-01 0.275475E-02 0.4 % - mmm_dgemm : 0.460000E-04 0.575000E-05 0.0 % - m_diagonalize : 0.969980E-04 0.121248E-04 0.0 % - exchange correlation : 0.113258E+01 0.141572E+00 20.3 % - local pseudopotentials : 0.239600E-02 0.299500E-03 0.0 % - non-local pseudopotentials : 0.272840E-01 0.341050E-02 0.5 % - hartree potentials : 0.132392E+00 0.165490E-01 2.4 % - ion-ion interaction : 0.226100E-02 0.282625E-03 0.0 % - structure factors : 0.617397E-02 0.771747E-03 0.1 % - phase factors : 0.109990E-04 0.137488E-05 0.0 % - masking and packing : 0.346975E+00 0.433718E-01 6.2 % - queue fft : 0.194209E+01 0.242762E+00 34.8 % - queue fft (serial) : 0.685675E+00 0.857093E-01 12.3 % - queue fft (message passing): 0.117769E+01 0.147211E+00 21.1 % - HFX potential : 0.190032E+01 0.237540E+00 34.0 % - non-local psp FFM : 0.129230E-01 0.161538E-02 0.2 % - non-local psp FMF : 0.991500E-02 0.123937E-02 0.2 % - non-local psp FFM A : 0.419799E-02 0.524748E-03 0.1 % - non-local psp FFM B : 0.457600E-02 0.572000E-03 0.1 % + total time : 0.126807E+02 0.158508E+01 100.0 % + i/o time : 0.220135E+00 0.275169E-01 1.7 % + FFTs : 0.251778E+01 0.314722E+00 19.9 % + dot products : 0.399989E-01 0.499987E-02 0.3 % + geodesic : 0.289330E-01 0.361662E-02 0.2 % + ffm_dgemm : 0.602501E-02 0.753126E-03 0.0 % + fmf_dgemm : 0.215360E-01 0.269200E-02 0.2 % + mmm_dgemm : 0.930000E-04 0.116250E-04 0.0 % + m_diagonalize : 0.979990E-04 0.122499E-04 0.0 % + exchange correlation : 0.296012E+01 0.370015E+00 23.3 % + local pseudopotentials : 0.278000E-02 0.347500E-03 0.0 % + non-local pseudopotentials : 0.338080E-01 0.422600E-02 0.3 % + hartree potentials : 0.203519E+00 0.254399E-01 1.6 % + ion-ion interaction : 0.281500E-02 0.351875E-03 0.0 % + structure factors : 0.924896E-02 0.115612E-02 0.1 % + phase factors : 0.899900E-05 0.112487E-05 0.0 % + masking and packing : 0.476109E+00 0.595136E-01 3.8 % + queue fft : 0.654481E+01 0.818102E+00 51.6 % + queue fft (serial) : 0.469243E+01 0.586554E+00 37.0 % + queue fft (message passing): 0.173765E+01 0.217207E+00 13.7 % + HFX potential : 0.547855E+01 0.684819E+00 43.2 % + non-local psp FFM : 0.183340E-01 0.229175E-02 0.1 % + non-local psp FMF : 0.723500E-02 0.904375E-03 0.1 % + non-local psp FFM A : 0.495798E-02 0.619748E-03 0.0 % + non-local psp FFM B : 0.902600E-02 0.112825E-02 0.1 % == HFX Counters == HFX Evalulations = 8 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:18:05 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:24:56 2022 <<< Line search: - step= 1.00 grad=-2.1D-07 hess= 8.0D-08 energy= -17.144603 mode=downhill - new step= 1.29 predicted energy= -17.144603 + step= 1.00 grad=-2.1D-07 hess= 7.9D-08 energy= -17.144603 mode=downhill + new step= 1.30 predicted energy= -17.144603 -------- Step 3 @@ -2791,9 +2793,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 -0.08596347 -0.00000000 - 2 H 1.0000 -0.74572766 0.48123174 0.00000000 - 3 H 1.0000 0.74572765 0.48123173 0.00000000 + 1 O 8.0000 0.00000000 -0.08596308 0.00000000 + 2 H 1.0000 -0.74572614 0.48123154 -0.00000000 + 3 H 1.0000 0.74572614 0.48123154 -0.00000000 Atomic Mass ----------- @@ -2802,13 +2804,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.3916830964 + Effective nuclear repulsion energy (a.u.) 9.3916988988 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000282 0.5192129923 0.0000000000 + 0.0000000282 0.5192181749 -0.0000000000 **************************************************** * * @@ -2825,14 +2827,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:18:05 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:24:56 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2888,8 +2890,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2906,12 +2908,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:18:06 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:24:58 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714460330E+02 -0.29466E-07 0.25376E-09 + 10 -0.1714460330E+02 -0.29770E-07 0.26044E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:18:09 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:25:04 2022 <<< == Summary Of Results == @@ -2919,25 +2921,25 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714460330E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4588839197E+01 ( -0.11472E+01/electron) - hartree energy : 0.1695926627E+02 ( 0.42398E+01/electron) - exc-corr energy : -0.3445965446E+01 ( -0.86149E+00/electron) - HF exchange energy : -0.7900461867E+00 ( -0.19751E+00/electron) - ion-ion energy : 0.2604758475E+01 ( 0.86825E+00/ion) + total orbital energy: -0.4588849138E+01 ( -0.11472E+01/electron) + hartree energy : 0.1695926840E+02 ( 0.42398E+01/electron) + exc-corr energy : -0.3445965563E+01 ( -0.86149E+00/electron) + HF exchange energy : -0.7900462308E+00 ( -0.19751E+00/electron) + ion-ion energy : 0.2604770466E+01 ( 0.86826E+00/ion) - kinetic (planewave) : 0.1230584326E+02 ( 0.30765E+01/electron) - V_local (planewave) : -0.4356350557E+02 ( -0.10891E+02/electron) - V_nl (planewave) : -0.1214954108E+01 ( -0.30374E+00/electron) - V_Coul (planewave) : 0.3391853254E+02 ( 0.84796E+01/electron) - V_xc. (planewave) : -0.4454662948E+01 ( -0.11137E+01/electron) - K.S. HFX energy : -0.1580092373E+01 ( -0.39502E+00/electron) - Virial Coefficient : -0.1244497411E+01 + kinetic (planewave) : 0.1230584460E+02 ( 0.30765E+01/electron) + V_local (planewave) : -0.4356351853E+02 ( -0.10891E+02/electron) + V_nl (planewave) : -0.1214956439E+01 ( -0.30374E+00/electron) + V_Coul (planewave) : 0.3391853680E+02 ( 0.84796E+01/electron) + V_xc. (planewave) : -0.4454663102E+01 ( -0.11137E+01/electron) + K.S. HFX energy : -0.1580092462E+01 ( -0.39502E+00/electron) + Virial Coefficient : -0.1244498186E+01 orbital energies: - -0.3185202E+00 ( -8.667eV) - -0.3945327E+00 ( -10.736eV) - -0.5484483E+00 ( -14.924eV) - -0.1032918E+01 ( -28.107eV) + -0.3185210E+00 ( -8.667eV) + -0.3945332E+00 ( -10.736eV) + -0.5484499E+00 ( -14.924eV) + -0.1032920E+01 ( -28.107eV) Total PSPW energy : -0.1714460330E+02 @@ -2954,28 +2956,28 @@ Time spent doing total step percent spin up ( -0.0000, 0.0158, 0.0000 ) spin down ( -0.0000, 0.0158, 0.0000 ) total ( -0.0000, 0.0158, 0.0000 ) -ionic ( 0.0000, 0.1055, 0.0000 ) +ionic ( 0.0000, 0.1055, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.7177, -0.0000 ) au -|mu| = 0.7177 au, 1.8241 Debye +|mu| = 0.7177 au, 1.8242 Debye -Translation force removed: ( -0.00000 -0.00028 0.00000) +Translation force removed: ( -0.00000 -0.00030 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 -0.000116 0.000000 ) - 2 H ( -0.000304 0.000464 -0.000000 ) - 3 H ( 0.000304 0.000464 -0.000000 ) + 1 O ( -0.000000 -0.000120 0.000000 ) + 2 H ( -0.000308 0.000481 -0.000000 ) + 3 H ( 0.000308 0.000481 -0.000000 ) C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.792274E-03 - |F|/nion = 0.264091E-03 - max|Fatom|= 0.554213E-03 ( 0.028eV/Angstrom) + |F| = 0.816694E-03 + |F|/nion = 0.272231E-03 + max|Fatom|= 0.571216E-03 ( 0.029eV/Angstrom) @@ -2988,50 +2990,50 @@ Translation force removed: ( -0.00000 -0.00028 0.00000) == Timing == cputime in seconds - prologue : 0.168270E+01 - main loop : 0.271598E+01 - epilogue : 0.842270E-01 - total : 0.448291E+01 - cputime/step: 0.543196E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.160483E+01 + main loop : 0.613593E+01 + epilogue : 0.703230E-01 + total : 0.781108E+01 + cputime/step: 0.122719E+01 ( 5 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.448496E+01 0.896993E+00 100.0 % - i/o time : 0.200256E+00 0.400512E-01 4.5 % - FFTs : 0.459085E+00 0.918170E-01 10.2 % - dot products : 0.227379E-01 0.454758E-02 0.5 % - geodesic : 0.982100E-02 0.196420E-02 0.2 % - ffm_dgemm : 0.114100E-02 0.228200E-03 0.0 % - fmf_dgemm : 0.845098E-02 0.169020E-02 0.2 % - mmm_dgemm : 0.180000E-04 0.360000E-05 0.0 % - m_diagonalize : 0.539990E-04 0.107998E-04 0.0 % - exchange correlation : 0.722868E+00 0.144574E+00 16.1 % - local pseudopotentials : 0.565000E-02 0.113000E-02 0.1 % - non-local pseudopotentials : 0.227610E-01 0.455220E-02 0.5 % - hartree potentials : 0.115177E+00 0.230354E-01 2.6 % - ion-ion interaction : 0.548100E-02 0.109620E-02 0.1 % - structure factors : 0.705198E-02 0.141040E-02 0.2 % - phase factors : 0.899900E-05 0.179980E-05 0.0 % - masking and packing : 0.261267E+00 0.522533E-01 5.8 % - queue fft : 0.140227E+01 0.280454E+00 31.3 % - queue fft (serial) : 0.476774E+00 0.953548E-01 10.6 % - queue fft (message passing): 0.866920E+00 0.173384E+00 19.3 % - HFX potential : 0.139857E+01 0.279714E+00 31.2 % - non-local psp FFM : 0.925000E-02 0.185000E-02 0.2 % - non-local psp FMF : 0.611400E-02 0.122280E-02 0.1 % - non-local psp FFM A : 0.263599E-02 0.527198E-03 0.1 % - non-local psp FFM B : 0.287800E-02 0.575601E-03 0.1 % + total time : 0.781245E+01 0.156249E+01 100.0 % + i/o time : 0.157332E+00 0.314664E-01 2.0 % + FFTs : 0.146044E+01 0.292089E+00 18.7 % + dot products : 0.256839E-01 0.513678E-02 0.3 % + geodesic : 0.722800E-02 0.144560E-02 0.1 % + ffm_dgemm : 0.147500E-02 0.295000E-03 0.0 % + fmf_dgemm : 0.558599E-02 0.111720E-02 0.1 % + mmm_dgemm : 0.250000E-04 0.500000E-05 0.0 % + m_diagonalize : 0.509980E-04 0.101996E-04 0.0 % + exchange correlation : 0.167448E+01 0.334896E+00 21.4 % + local pseudopotentials : 0.694900E-02 0.138980E-02 0.1 % + non-local pseudopotentials : 0.243340E-01 0.486680E-02 0.3 % + hartree potentials : 0.169551E+00 0.339102E-01 2.2 % + ion-ion interaction : 0.725200E-02 0.145040E-02 0.1 % + structure factors : 0.969897E-02 0.193979E-02 0.1 % + phase factors : 0.699900E-05 0.139980E-05 0.0 % + masking and packing : 0.247068E+00 0.494135E-01 3.2 % + queue fft : 0.368496E+01 0.736991E+00 47.2 % + queue fft (serial) : 0.275462E+01 0.550924E+00 35.3 % + queue fft (message passing): 0.871472E+00 0.174294E+00 11.2 % + HFX potential : 0.305653E+01 0.611306E+00 39.1 % + non-local psp FFM : 0.967700E-02 0.193540E-02 0.1 % + non-local psp FMF : 0.312700E-02 0.625400E-03 0.0 % + non-local psp FFM A : 0.267199E-02 0.534398E-03 0.0 % + non-local psp FFM B : 0.475900E-02 0.951800E-03 0.1 % == HFX Counters == HFX Evalulations = 5 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:18:09 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:25:04 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -17.14460330 -8.5D-08 0.00046 0.00026 0.00033 0.00070 273.8 +@ 3 -17.14460330 -8.2D-08 0.00048 0.00027 0.00033 0.00069 692.1 ok ok ok **************************************************** @@ -3049,14 +3051,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:18:09 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:25:04 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3112,8 +3114,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3130,12 +3132,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:18:11 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:25:06 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714460337E+02 -0.44859E-07 0.56864E-07 + 10 -0.1714460337E+02 -0.48828E-07 0.63408E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:18:15 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:25:15 2022 <<< == Summary Of Results == @@ -3143,24 +3145,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714460337E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4587537634E+01 ( -0.11469E+01/electron) - hartree energy : 0.1695906238E+02 ( 0.42398E+01/electron) - exc-corr energy : -0.3445939200E+01 ( -0.86148E+00/electron) - HF exchange energy : -0.7900382965E+00 ( -0.19751E+00/electron) - ion-ion energy : 0.2603267520E+01 ( 0.86776E+00/ion) + total orbital energy: -0.4587537667E+01 ( -0.11469E+01/electron) + hartree energy : 0.1695905897E+02 ( 0.42398E+01/electron) + exc-corr energy : -0.3445938949E+01 ( -0.86148E+00/electron) + HF exchange energy : -0.7900382124E+00 ( -0.19751E+00/electron) + ion-ion energy : 0.2603264305E+01 ( 0.86775E+00/ion) - kinetic (planewave) : 0.1230569797E+02 ( 0.30764E+01/electron) - V_local (planewave) : -0.4356190192E+02 ( -0.10890E+02/electron) - V_nl (planewave) : -0.1214751832E+01 ( -0.30369E+00/electron) - V_Coul (planewave) : 0.3391812477E+02 ( 0.84795E+01/electron) - V_xc. (planewave) : -0.4454630026E+01 ( -0.11137E+01/electron) - K.S. HFX energy : -0.1580076593E+01 ( -0.39502E+00/electron) - Virial Coefficient : -0.1244395811E+01 + kinetic (planewave) : 0.1230569381E+02 ( 0.30764E+01/electron) + V_local (planewave) : -0.4356189522E+02 ( -0.10890E+02/electron) + V_nl (planewave) : -0.1214748079E+01 ( -0.30369E+00/electron) + V_Coul (planewave) : 0.3391811795E+02 ( 0.84795E+01/electron) + V_xc. (planewave) : -0.4454629703E+01 ( -0.11137E+01/electron) + K.S. HFX energy : -0.1580076425E+01 ( -0.39502E+00/electron) + Virial Coefficient : -0.1244395910E+01 orbital energies: - -0.3183943E+00 ( -8.664eV) - -0.3944190E+00 ( -10.733eV) - -0.5482685E+00 ( -14.919eV) + -0.3183947E+00 ( -8.664eV) + -0.3944217E+00 ( -10.733eV) + -0.5482659E+00 ( -14.919eV) -0.1032687E+01 ( -28.101eV) Total PSPW energy : -0.1714460337E+02 @@ -3178,7 +3180,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0158, 0.0000 ) spin down ( -0.0000, 0.0158, 0.0000 ) total ( -0.0000, 0.0158, 0.0000 ) -ionic ( -0.0000, 0.1054, 0.0000 ) +ionic ( -0.0000, 0.1054, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3195,48 +3197,48 @@ mu = ( -0.0000, 0.7175, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.173232E+01 - main loop : 0.413436E+01 - epilogue : 0.919940E-01 - total : 0.595868E+01 - cputime/step: 0.516795E+00 ( 8 evalulations, 3 linesearches) + prologue : 0.158308E+01 + main loop : 0.965099E+01 + epilogue : 0.765120E-01 + total : 0.113106E+02 + cputime/step: 0.120637E+01 ( 8 evalulations, 3 linesearches) Time spent doing total step percent - total time : 0.596062E+01 0.745078E+00 100.0 % - i/o time : 0.235571E+00 0.294464E-01 4.0 % - FFTs : 0.754884E+00 0.943605E-01 12.7 % - dot products : 0.294069E-01 0.367587E-02 0.5 % - geodesic : 0.262060E-01 0.327575E-02 0.4 % - ffm_dgemm : 0.257801E-02 0.322251E-03 0.0 % - fmf_dgemm : 0.218750E-01 0.273437E-02 0.4 % - mmm_dgemm : 0.470000E-04 0.587500E-05 0.0 % - m_diagonalize : 0.969980E-04 0.121248E-04 0.0 % - exchange correlation : 0.120834E+01 0.151042E+00 20.3 % - local pseudopotentials : 0.426200E-02 0.532750E-03 0.1 % - non-local pseudopotentials : 0.304730E-01 0.380913E-02 0.5 % - hartree potentials : 0.150446E+00 0.188057E-01 2.5 % - ion-ion interaction : 0.232000E-02 0.290000E-03 0.0 % - structure factors : 0.661897E-02 0.827372E-03 0.1 % - phase factors : 0.800000E-05 0.100000E-05 0.0 % - masking and packing : 0.385873E+00 0.482341E-01 6.5 % - queue fft : 0.207618E+01 0.259523E+00 34.8 % - queue fft (serial) : 0.730149E+00 0.912686E-01 12.2 % - queue fft (message passing): 0.126136E+01 0.157670E+00 21.2 % - HFX potential : 0.202354E+01 0.252942E+00 33.9 % - non-local psp FFM : 0.145020E-01 0.181275E-02 0.2 % - non-local psp FMF : 0.108520E-01 0.135650E-02 0.2 % - non-local psp FFM A : 0.414198E-02 0.517748E-03 0.1 % - non-local psp FFM B : 0.478800E-02 0.598500E-03 0.1 % + total time : 0.113116E+02 0.141395E+01 100.0 % + i/o time : 0.181430E+00 0.226788E-01 1.6 % + FFTs : 0.224585E+01 0.280731E+00 19.9 % + dot products : 0.353299E-01 0.441624E-02 0.3 % + geodesic : 0.229650E-01 0.287062E-02 0.2 % + ffm_dgemm : 0.437801E-02 0.547251E-03 0.0 % + fmf_dgemm : 0.163510E-01 0.204387E-02 0.1 % + mmm_dgemm : 0.590000E-04 0.737500E-05 0.0 % + m_diagonalize : 0.979970E-04 0.122496E-04 0.0 % + exchange correlation : 0.266120E+01 0.332650E+00 23.5 % + local pseudopotentials : 0.272400E-02 0.340500E-03 0.0 % + non-local pseudopotentials : 0.279330E-01 0.349162E-02 0.2 % + hartree potentials : 0.176259E+00 0.220324E-01 1.6 % + ion-ion interaction : 0.278700E-02 0.348375E-03 0.0 % + structure factors : 0.814097E-02 0.101762E-02 0.1 % + phase factors : 0.899900E-05 0.112487E-05 0.0 % + masking and packing : 0.383173E+00 0.478966E-01 3.4 % + queue fft : 0.580099E+01 0.725124E+00 51.3 % + queue fft (serial) : 0.434480E+01 0.543100E+00 38.4 % + queue fft (message passing): 0.136566E+01 0.170708E+00 12.1 % + HFX potential : 0.483945E+01 0.604931E+00 42.8 % + non-local psp FFM : 0.171160E-01 0.213950E-02 0.2 % + non-local psp FMF : 0.487300E-02 0.609125E-03 0.0 % + non-local psp FFM A : 0.434498E-02 0.543122E-03 0.0 % + non-local psp FFM B : 0.781300E-02 0.976625E-03 0.1 % == HFX Counters == HFX Evalulations = 8 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:18:15 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:25:15 2022 <<< Line search: - step= 1.00 grad=-2.7D-07 hess= 2.0D-07 energy= -17.144603 mode=accept + step= 1.00 grad=-2.8D-07 hess= 2.1D-07 energy= -17.144603 mode=accept new step= 1.00 predicted energy= -17.144603 -------- @@ -3251,9 +3253,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08602243 -0.00000000 - 2 H 1.0000 -0.74590558 0.48126121 0.00000000 - 3 H 1.0000 0.74590558 0.48126121 0.00000000 + 1 O 8.0000 -0.00000000 -0.08602672 0.00000000 + 2 H 1.0000 -0.74590157 0.48126336 -0.00000000 + 3 H 1.0000 0.74590158 0.48126336 -0.00000000 Atomic Mass ----------- @@ -3262,13 +3264,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.3897165088 + Effective nuclear repulsion energy (a.u.) 9.3897115992 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000529 0.5184331149 0.0000000000 + -0.0000000564 0.5183763184 -0.0000000000 **************************************************** * * @@ -3285,14 +3287,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:18:15 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:25:15 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3348,8 +3350,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3366,12 +3368,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:18:17 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:25:17 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714460339E+02 -0.17378E-07 0.26583E-09 + 10 -0.1714460339E+02 -0.18824E-07 0.28110E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:18:19 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:25:23 2022 <<< == Summary Of Results == @@ -3379,24 +3381,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714460339E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4587542351E+01 ( -0.11469E+01/electron) - hartree energy : 0.1695905702E+02 ( 0.42398E+01/electron) - exc-corr energy : -0.3445937814E+01 ( -0.86148E+00/electron) - HF exchange energy : -0.7900380017E+00 ( -0.19751E+00/electron) - ion-ion energy : 0.2603267520E+01 ( 0.86776E+00/ion) + total orbital energy: -0.4587542428E+01 ( -0.11469E+01/electron) + hartree energy : 0.1695905355E+02 ( 0.42398E+01/electron) + exc-corr energy : -0.3445937540E+01 ( -0.86148E+00/electron) + HF exchange energy : -0.7900379114E+00 ( -0.19751E+00/electron) + ion-ion energy : 0.2603264305E+01 ( 0.86775E+00/ion) - kinetic (planewave) : 0.1230569087E+02 ( 0.30764E+01/electron) - V_local (planewave) : -0.4356189128E+02 ( -0.10890E+02/electron) - V_nl (planewave) : -0.1214751703E+01 ( -0.30369E+00/electron) - V_Coul (planewave) : 0.3391811403E+02 ( 0.84795E+01/electron) - V_xc. (planewave) : -0.4454628269E+01 ( -0.11137E+01/electron) - K.S. HFX energy : -0.1580076003E+01 ( -0.39502E+00/electron) - Virial Coefficient : -0.1244396384E+01 + kinetic (planewave) : 0.1230568679E+02 ( 0.30764E+01/electron) + V_local (planewave) : -0.4356188453E+02 ( -0.10890E+02/electron) + V_nl (planewave) : -0.1214748064E+01 ( -0.30369E+00/electron) + V_Coul (planewave) : 0.3391810711E+02 ( 0.84795E+01/electron) + V_xc. (planewave) : -0.4454627918E+01 ( -0.11137E+01/electron) + K.S. HFX energy : -0.1580075823E+01 ( -0.39502E+00/electron) + Virial Coefficient : -0.1244396486E+01 orbital energies: - -0.3183947E+00 ( -8.664eV) - -0.3944191E+00 ( -10.733eV) - -0.5482695E+00 ( -14.919eV) + -0.3183950E+00 ( -8.664eV) + -0.3944216E+00 ( -10.733eV) + -0.5482669E+00 ( -14.919eV) -0.1032688E+01 ( -28.101eV) Total PSPW energy : -0.1714460339E+02 @@ -3414,28 +3416,28 @@ Time spent doing total step percent spin up ( -0.0000, 0.0158, 0.0000 ) spin down ( -0.0000, 0.0158, 0.0000 ) total ( -0.0000, 0.0158, 0.0000 ) -ionic ( -0.0000, 0.1054, 0.0000 ) +ionic ( -0.0000, 0.1054, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.0000, 0.7175, -0.0000 ) au -|mu| = 0.7175 au, 1.8236 Debye +|mu| = 0.7175 au, 1.8235 Debye -Translation force removed: ( 0.00000 0.00057 0.00000) +Translation force removed: ( 0.00000 0.00061 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.000128 0.000000 ) - 2 H ( 0.000103 -0.000512 -0.000000 ) - 3 H ( -0.000103 -0.000512 -0.000000 ) - C.O.M. ( 0.000000 -0.000000 -0.000000 ) + 1 O ( 0.000000 0.000138 0.000000 ) + 2 H ( 0.000104 -0.000551 -0.000000 ) + 3 H ( -0.000104 -0.000551 -0.000000 ) + C.O.M. ( -0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.750197E-03 - |F|/nion = 0.250066E-03 - max|Fatom|= 0.522683E-03 ( 0.027eV/Angstrom) + |F| = 0.804800E-03 + |F|/nion = 0.268267E-03 + max|Fatom|= 0.560690E-03 ( 0.029eV/Angstrom) @@ -3448,50 +3450,50 @@ Translation force removed: ( 0.00000 0.00057 0.00000) == Timing == cputime in seconds - prologue : 0.158138E+01 - main loop : 0.246636E+01 - epilogue : 0.873960E-01 - total : 0.413514E+01 - cputime/step: 0.493272E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.153742E+01 + main loop : 0.612223E+01 + epilogue : 0.759610E-01 + total : 0.773561E+01 + cputime/step: 0.122445E+01 ( 5 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.413705E+01 0.827409E+00 100.0 % - i/o time : 0.186136E+00 0.372272E-01 4.5 % - FFTs : 0.448201E+00 0.896402E-01 10.8 % - dot products : 0.216299E-01 0.432598E-02 0.5 % - geodesic : 0.954300E-02 0.190860E-02 0.2 % - ffm_dgemm : 0.102000E-02 0.204001E-03 0.0 % - fmf_dgemm : 0.849898E-02 0.169980E-02 0.2 % - mmm_dgemm : 0.230000E-04 0.460000E-05 0.0 % - m_diagonalize : 0.519990E-04 0.103998E-04 0.0 % - exchange correlation : 0.713332E+00 0.142666E+00 17.2 % - local pseudopotentials : 0.627800E-02 0.125560E-02 0.2 % - non-local pseudopotentials : 0.245150E-01 0.490300E-02 0.6 % - hartree potentials : 0.114782E+00 0.229564E-01 2.8 % - ion-ion interaction : 0.573700E-02 0.114740E-02 0.1 % - structure factors : 0.731698E-02 0.146340E-02 0.2 % - phase factors : 0.800000E-05 0.160000E-05 0.0 % - masking and packing : 0.222483E+00 0.444965E-01 5.4 % - queue fft : 0.121698E+01 0.243396E+00 29.4 % - queue fft (serial) : 0.431894E+00 0.863788E-01 10.4 % - queue fft (message passing): 0.733874E+00 0.146775E+00 17.7 % - HFX potential : 0.119243E+01 0.238486E+00 28.8 % - non-local psp FFM : 0.985700E-02 0.197140E-02 0.2 % - non-local psp FMF : 0.609400E-02 0.121880E-02 0.1 % - non-local psp FFM A : 0.245799E-02 0.491597E-03 0.1 % - non-local psp FFM B : 0.283900E-02 0.567800E-03 0.1 % + total time : 0.773659E+01 0.154732E+01 100.0 % + i/o time : 0.167092E+00 0.334184E-01 2.2 % + FFTs : 0.145722E+01 0.291443E+00 18.8 % + dot products : 0.265869E-01 0.531738E-02 0.3 % + geodesic : 0.763700E-02 0.152740E-02 0.1 % + ffm_dgemm : 0.147400E-02 0.294800E-03 0.0 % + fmf_dgemm : 0.588599E-02 0.117720E-02 0.1 % + mmm_dgemm : 0.300000E-04 0.600000E-05 0.0 % + m_diagonalize : 0.499980E-04 0.999960E-05 0.0 % + exchange correlation : 0.169989E+01 0.339979E+00 22.0 % + local pseudopotentials : 0.701100E-02 0.140220E-02 0.1 % + non-local pseudopotentials : 0.252470E-01 0.504940E-02 0.3 % + hartree potentials : 0.157262E+00 0.314524E-01 2.0 % + ion-ion interaction : 0.732600E-02 0.146520E-02 0.1 % + structure factors : 0.981898E-02 0.196380E-02 0.1 % + phase factors : 0.700000E-05 0.140000E-05 0.0 % + masking and packing : 0.249435E+00 0.498869E-01 3.2 % + queue fft : 0.364925E+01 0.729850E+00 47.2 % + queue fft (serial) : 0.272180E+01 0.544360E+00 35.2 % + queue fft (message passing): 0.869885E+00 0.173977E+00 11.2 % + HFX potential : 0.304914E+01 0.609828E+00 39.4 % + non-local psp FFM : 0.106550E-01 0.213100E-02 0.1 % + non-local psp FMF : 0.311100E-02 0.622200E-03 0.0 % + non-local psp FFM A : 0.283099E-02 0.566197E-03 0.0 % + non-local psp FFM B : 0.542100E-02 0.108420E-02 0.1 % == HFX Counters == HFX Evalulations = 5 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:18:19 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:25:23 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -17.14460339 -8.9D-08 0.00051 0.00025 0.00016 0.00034 283.9 +@ 4 -17.14460339 -8.7D-08 0.00055 0.00027 0.00016 0.00033 711.1 ok ok ok **************************************************** @@ -3509,14 +3511,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:18:19 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:25:23 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3572,8 +3574,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3590,41 +3592,41 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:18:21 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:25:25 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714460339E+02 -0.10760E-07 0.60626E-06 - 20 -0.1714460340E+02 -0.85550E-08 0.15614E-09 + 10 -0.1714460338E+02 -0.11645E-07 0.66972E-06 + 20 -0.1714460339E+02 -0.91635E-08 0.17089E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:18:34 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:25:57 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714460340E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4587441089E+01 ( -0.11469E+01/electron) - hartree energy : 0.1695905839E+02 ( 0.42398E+01/electron) - exc-corr energy : -0.3445933632E+01 ( -0.86148E+00/electron) - HF exchange energy : -0.7900378064E+00 ( -0.19751E+00/electron) - ion-ion energy : 0.2603169050E+01 ( 0.86772E+00/ion) + total energy : -0.1714460339E+02 ( -0.57149E+01/ion) + total orbital energy: -0.4587408265E+01 ( -0.11469E+01/electron) + hartree energy : 0.1695898152E+02 ( 0.42397E+01/electron) + exc-corr energy : -0.3445922802E+01 ( -0.86148E+00/electron) + HF exchange energy : -0.7900348373E+00 ( -0.19751E+00/electron) + ion-ion energy : 0.2603065664E+01 ( 0.86769E+00/ion) - kinetic (planewave) : 0.1230577597E+02 ( 0.30764E+01/electron) - V_local (planewave) : -0.4356174485E+02 ( -0.10890E+02/electron) - V_nl (planewave) : -0.1214890525E+01 ( -0.30372E+00/electron) - V_Coul (planewave) : 0.3391811678E+02 ( 0.84795E+01/electron) - V_xc. (planewave) : -0.4454622853E+01 ( -0.11137E+01/electron) - K.S. HFX energy : -0.1580075613E+01 ( -0.39502E+00/electron) - Virial Coefficient : -0.1244386496E+01 + kinetic (planewave) : 0.1230572652E+02 ( 0.30764E+01/electron) + V_local (planewave) : -0.4356154103E+02 ( -0.10890E+02/electron) + V_nl (planewave) : -0.1214878420E+01 ( -0.30372E+00/electron) + V_Coul (planewave) : 0.3391796303E+02 ( 0.84795E+01/electron) + V_xc. (planewave) : -0.4454608697E+01 ( -0.11137E+01/electron) + K.S. HFX energy : -0.1580069675E+01 ( -0.39502E+00/electron) + Virial Coefficient : -0.1244385294E+01 orbital energies: - -0.3183817E+00 ( -8.664eV) - -0.3943041E+00 ( -10.730eV) - -0.5483800E+00 ( -14.922eV) - -0.1032655E+01 ( -28.100eV) + -0.3183800E+00 ( -8.664eV) + -0.3942968E+00 ( -10.729eV) + -0.5483808E+00 ( -14.922eV) + -0.1032646E+01 ( -28.100eV) - Total PSPW energy : -0.1714460340E+02 + Total PSPW energy : -0.1714460339E+02 === Spin Contamination === @@ -3639,7 +3641,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0160, 0.0000 ) spin down ( -0.0000, 0.0160, 0.0000 ) total ( -0.0000, 0.0160, 0.0000 ) -ionic ( -0.0000, 0.1057, 0.0000 ) +ionic ( -0.0000, 0.1057, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3656,48 +3658,48 @@ mu = ( 0.0000, 0.7175, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.163080E+01 - main loop : 0.130758E+02 - epilogue : 0.931850E-01 - total : 0.147998E+02 - cputime/step: 0.484290E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.163181E+01 + main loop : 0.328220E+02 + epilogue : 0.712440E-01 + total : 0.345251E+02 + cputime/step: 0.121563E+01 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.148017E+02 0.548211E+00 100.0 % - i/o time : 0.196647E+00 0.728322E-02 1.3 % - FFTs : 0.230922E+01 0.855267E-01 15.6 % - dot products : 0.964897E-01 0.357369E-02 0.7 % - geodesic : 0.107112E+00 0.396711E-02 0.7 % - ffm_dgemm : 0.103610E-01 0.383742E-03 0.1 % - fmf_dgemm : 0.874188E-01 0.323774E-02 0.6 % - mmm_dgemm : 0.201999E-03 0.748144E-05 0.0 % - m_diagonalize : 0.305989E-03 0.113329E-04 0.0 % - exchange correlation : 0.383677E+01 0.142103E+00 25.9 % - local pseudopotentials : 0.222600E-02 0.824444E-04 0.0 % - non-local pseudopotentials : 0.939920E-01 0.348119E-02 0.6 % - hartree potentials : 0.250641E+00 0.928298E-02 1.7 % - ion-ion interaction : 0.458800E-02 0.169926E-03 0.0 % - structure factors : 0.167049E-01 0.618700E-03 0.1 % - phase factors : 0.799900E-05 0.296259E-06 0.0 % - masking and packing : 0.112232E+01 0.415674E-01 7.6 % - queue fft : 0.654898E+01 0.242555E+00 44.2 % - queue fft (serial) : 0.232314E+01 0.860422E-01 15.7 % - queue fft (message passing): 0.396029E+01 0.146677E+00 26.8 % - HFX potential : 0.641055E+01 0.237428E+00 43.3 % - non-local psp FFM : 0.454330E-01 0.168270E-02 0.3 % - non-local psp FMF : 0.336140E-01 0.124496E-02 0.2 % - non-local psp FFM A : 0.140199E-01 0.519257E-03 0.1 % - non-local psp FFM B : 0.159650E-01 0.591297E-03 0.1 % + total time : 0.345260E+02 0.127874E+01 100.0 % + i/o time : 0.166578E+00 0.616956E-02 0.5 % + FFTs : 0.754982E+01 0.279623E+00 21.9 % + dot products : 0.123550E+00 0.457592E-02 0.4 % + geodesic : 0.101045E+00 0.374241E-02 0.3 % + ffm_dgemm : 0.177670E-01 0.658038E-03 0.1 % + fmf_dgemm : 0.701429E-01 0.259788E-02 0.2 % + mmm_dgemm : 0.267000E-03 0.988889E-05 0.0 % + m_diagonalize : 0.318991E-03 0.118145E-04 0.0 % + exchange correlation : 0.904505E+01 0.335002E+00 26.2 % + local pseudopotentials : 0.321000E-02 0.118889E-03 0.0 % + non-local pseudopotentials : 0.100090E+00 0.370704E-02 0.3 % + hartree potentials : 0.324502E+00 0.120186E-01 0.9 % + ion-ion interaction : 0.531500E-02 0.196852E-03 0.0 % + structure factors : 0.248689E-01 0.921070E-03 0.1 % + phase factors : 0.900000E-05 0.333333E-06 0.0 % + masking and packing : 0.125925E+01 0.466388E-01 3.6 % + queue fft : 0.197686E+02 0.732171E+00 57.3 % + queue fft (serial) : 0.146945E+02 0.544241E+00 42.6 % + queue fft (message passing): 0.475715E+01 0.176191E+00 13.8 % + HFX potential : 0.164149E+02 0.607959E+00 47.5 % + non-local psp FFM : 0.586290E-01 0.217145E-02 0.2 % + non-local psp FMF : 0.186590E-01 0.691074E-03 0.1 % + non-local psp FFM A : 0.161579E-01 0.598442E-03 0.0 % + non-local psp FFM B : 0.277020E-01 0.102600E-02 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:18:34 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:25:58 2022 <<< Line search: - step= 1.00 grad=-1.9D-07 hess= 1.8D-07 energy= -17.144603 mode=accept + step= 1.00 grad=-2.1D-07 hess= 2.1D-07 energy= -17.144603 mode=accept new step= 1.00 predicted energy= -17.144603 -------- @@ -3712,9 +3714,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08578251 -0.00000000 - 2 H 1.0000 -0.74617433 0.48114126 0.00000000 - 3 H 1.0000 0.74617433 0.48114126 0.00000000 + 1 O 8.0000 -0.00000000 -0.08577349 0.00000000 + 2 H 1.0000 -0.74620048 0.48113674 -0.00000000 + 3 H 1.0000 0.74620049 0.48113674 -0.00000000 Atomic Mass ----------- @@ -3723,13 +3725,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.3896256950 + Effective nuclear repulsion energy (a.u.) 9.3894914258 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000081 0.5216067071 0.0000000000 + -0.0000000037 0.5217261312 -0.0000000000 **************************************************** * * @@ -3746,14 +3748,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Jan 10 17:18:34 2020 <<< + >>> JOB STARTED AT Tue Feb 1 10:25:58 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping :2d hilbert + number of processors used: 2 + processor grid : 2 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3809,8 +3811,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3827,40 +3829,40 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Jan 10 17:18:36 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:25:59 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1714460341E+02 -0.37112E-08 0.52090E-11 + 10 -0.1714460339E+02 -0.39704E-08 0.56489E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Jan 10 17:18:38 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:26:05 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1714460341E+02 ( -0.57149E+01/ion) - total orbital energy: -0.4587436520E+01 ( -0.11469E+01/electron) - hartree energy : 0.1695906339E+02 ( 0.42398E+01/electron) - exc-corr energy : -0.3445934396E+01 ( -0.86148E+00/electron) - HF exchange energy : -0.7900380122E+00 ( -0.19751E+00/electron) - ion-ion energy : 0.2603169050E+01 ( 0.86772E+00/ion) + total energy : -0.1714460339E+02 ( -0.57149E+01/ion) + total orbital energy: -0.4587403460E+01 ( -0.11469E+01/electron) + hartree energy : 0.1695898678E+02 ( 0.42397E+01/electron) + exc-corr energy : -0.3445923616E+01 ( -0.86148E+00/electron) + HF exchange energy : -0.7900350551E+00 ( -0.19751E+00/electron) + ion-ion energy : 0.2603065664E+01 ( 0.86769E+00/ion) - kinetic (planewave) : 0.1230577926E+02 ( 0.30764E+01/electron) - V_local (planewave) : -0.4356175297E+02 ( -0.10890E+02/electron) - V_nl (planewave) : -0.1214889735E+01 ( -0.30372E+00/electron) - V_Coul (planewave) : 0.3391812678E+02 ( 0.84795E+01/electron) - V_xc. (planewave) : -0.4454623841E+01 ( -0.11137E+01/electron) - K.S. HFX energy : -0.1580076024E+01 ( -0.39502E+00/electron) - Virial Coefficient : -0.1244386026E+01 + kinetic (planewave) : 0.1230573007E+02 ( 0.30764E+01/electron) + V_local (planewave) : -0.4356154965E+02 ( -0.10890E+02/electron) + V_nl (planewave) : -0.1214877580E+01 ( -0.30372E+00/electron) + V_Coul (planewave) : 0.3391797356E+02 ( 0.84795E+01/electron) + V_xc. (planewave) : -0.4454609749E+01 ( -0.11137E+01/electron) + K.S. HFX energy : -0.1580070110E+01 ( -0.39502E+00/electron) + Virial Coefficient : -0.1244384797E+01 orbital energies: - -0.3183811E+00 ( -8.664eV) - -0.3943033E+00 ( -10.730eV) - -0.5483796E+00 ( -14.922eV) - -0.1032654E+01 ( -28.100eV) + -0.3183794E+00 ( -8.664eV) + -0.3942960E+00 ( -10.729eV) + -0.5483804E+00 ( -14.922eV) + -0.1032646E+01 ( -28.100eV) - Total PSPW energy : -0.1714460341E+02 + Total PSPW energy : -0.1714460339E+02 === Spin Contamination === @@ -3875,7 +3877,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0160, 0.0000 ) spin down ( -0.0000, 0.0160, 0.0000 ) total ( -0.0000, 0.0160, 0.0000 ) -ionic ( -0.0000, 0.1057, 0.0000 ) +ionic ( -0.0000, 0.1057, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3889,14 +3891,14 @@ Translation force removed: ( 0.00000 0.00017 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.000016 0.000000 ) - 2 H ( 0.000146 -0.000064 -0.000000 ) - 3 H ( -0.000146 -0.000064 -0.000000 ) - C.O.M. ( -0.000000 0.000000 0.000000 ) + 1 O ( 0.000000 0.000018 0.000000 ) + 2 H ( 0.000162 -0.000071 -0.000000 ) + 3 H ( -0.000162 -0.000071 -0.000000 ) + C.O.M. ( 0.000000 -0.000000 -0.000000 ) =============================================== - |F| = 0.226743E-03 - |F|/nion = 0.755809E-04 - max|Fatom|= 0.159927E-03 ( 0.008eV/Angstrom) + |F| = 0.250403E-03 + |F|/nion = 0.834676E-04 + max|Fatom|= 0.176621E-03 ( 0.009eV/Angstrom) @@ -3909,50 +3911,50 @@ Translation force removed: ( 0.00000 0.00017 0.00000) == Timing == cputime in seconds - prologue : 0.158716E+01 - main loop : 0.262529E+01 - epilogue : 0.982740E-01 - total : 0.431072E+01 - cputime/step: 0.525057E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.153367E+01 + main loop : 0.603025E+01 + epilogue : 0.765210E-01 + total : 0.764044E+01 + cputime/step: 0.120605E+01 ( 5 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.431261E+01 0.862522E+00 100.0 % - i/o time : 0.210165E+00 0.420330E-01 4.9 % - FFTs : 0.463779E+00 0.927558E-01 10.8 % - dot products : 0.238499E-01 0.476998E-02 0.6 % - geodesic : 0.991300E-02 0.198260E-02 0.2 % - ffm_dgemm : 0.123200E-02 0.246400E-03 0.0 % - fmf_dgemm : 0.854699E-02 0.170940E-02 0.2 % - mmm_dgemm : 0.210000E-04 0.420000E-05 0.0 % - m_diagonalize : 0.549990E-04 0.109998E-04 0.0 % - exchange correlation : 0.727092E+00 0.145418E+00 16.9 % - local pseudopotentials : 0.942500E-02 0.188500E-02 0.2 % - non-local pseudopotentials : 0.239400E-01 0.478800E-02 0.6 % - hartree potentials : 0.117678E+00 0.235356E-01 2.7 % - ion-ion interaction : 0.101720E-01 0.203440E-02 0.2 % - structure factors : 0.906098E-02 0.181220E-02 0.2 % - phase factors : 0.999900E-05 0.199980E-05 0.0 % - masking and packing : 0.244154E+00 0.488307E-01 5.7 % - queue fft : 0.131800E+01 0.263601E+00 30.6 % - queue fft (serial) : 0.464012E+00 0.928024E-01 10.8 % - queue fft (message passing): 0.800461E+00 0.160092E+00 18.6 % - HFX potential : 0.129875E+01 0.259750E+00 30.1 % - non-local psp FFM : 0.831400E-02 0.166280E-02 0.2 % - non-local psp FMF : 0.627000E-02 0.125400E-02 0.1 % - non-local psp FFM A : 0.231699E-02 0.463397E-03 0.1 % - non-local psp FFM B : 0.289900E-02 0.579801E-03 0.1 % + total time : 0.764139E+01 0.152828E+01 100.0 % + i/o time : 0.162654E+00 0.325308E-01 2.1 % + FFTs : 0.143001E+01 0.286002E+00 18.7 % + dot products : 0.256299E-01 0.512598E-02 0.3 % + geodesic : 0.771600E-02 0.154320E-02 0.1 % + ffm_dgemm : 0.157300E-02 0.314600E-03 0.0 % + fmf_dgemm : 0.613299E-02 0.122660E-02 0.1 % + mmm_dgemm : 0.240000E-04 0.480000E-05 0.0 % + m_diagonalize : 0.519980E-04 0.103996E-04 0.0 % + exchange correlation : 0.164471E+01 0.328943E+00 21.5 % + local pseudopotentials : 0.703600E-02 0.140720E-02 0.1 % + non-local pseudopotentials : 0.247550E-01 0.495100E-02 0.3 % + hartree potentials : 0.159019E+00 0.318038E-01 2.1 % + ion-ion interaction : 0.750500E-02 0.150100E-02 0.1 % + structure factors : 0.989698E-02 0.197940E-02 0.1 % + phase factors : 0.900000E-05 0.180000E-05 0.0 % + masking and packing : 0.243964E+00 0.487927E-01 3.2 % + queue fft : 0.360746E+01 0.721492E+00 47.2 % + queue fft (serial) : 0.269868E+01 0.539736E+00 35.3 % + queue fft (message passing): 0.849280E+00 0.169856E+00 11.1 % + HFX potential : 0.302167E+01 0.604334E+00 39.5 % + non-local psp FFM : 0.101190E-01 0.202380E-02 0.1 % + non-local psp FMF : 0.314000E-02 0.628000E-03 0.0 % + non-local psp FFM A : 0.266799E-02 0.533597E-03 0.0 % + non-local psp FFM B : 0.505600E-02 0.101120E-02 0.1 % == HFX Counters == HFX Evalulations = 5 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Fri Jan 10 17:18:38 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:26:05 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -17.14460341 -1.4D-08 0.00015 0.00008 0.00030 0.00051 303.1 +@ 5 -17.14460339 -2.8D-09 0.00016 0.00008 0.00033 0.00056 753.3 ok ok ok ok @@ -3963,7 +3965,7 @@ Time spent doing total step percent Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -17.14460341 -1.4D-08 0.00015 0.00008 0.00030 0.00051 303.1 +@ 5 -17.14460339 -2.8D-09 0.00016 0.00008 0.00033 0.00056 753.3 ok ok ok ok @@ -3975,9 +3977,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08578251 -0.00000000 - 2 H 1.0000 -0.74617433 0.48114126 0.00000000 - 3 H 1.0000 0.74617433 0.48114126 0.00000000 + 1 O 8.0000 -0.00000000 -0.08577349 0.00000000 + 2 H 1.0000 -0.74620048 0.48113674 -0.00000000 + 3 H 1.0000 0.74620049 0.48113674 -0.00000000 Atomic Mass ----------- @@ -3986,21 +3988,21 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.3896256950 + Effective nuclear repulsion energy (a.u.) 9.3894914258 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000081 0.5216067071 0.0000000000 + -0.0000000037 0.5217261312 -0.0000000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 O | 1.77088 | 0.93711 - 3 H | 1 O | 1.77088 | 0.93711 + 2 H | 1 O | 1.77091 | 0.93712 + 3 H | 1 O | 1.77091 | 0.93712 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -4020,7 +4022,7 @@ Time spent doing total step percent - Task times cpu: 193.8s wall: 193.8s + Task times cpu: 459.6s wall: 459.6s NWChem Input Module @@ -4032,17 +4034,6 @@ Time spent doing total step percent No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 0 0 0 0 0 0 0 0 -number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 0 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -4053,9 +4044,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 284 21 current total bytes 0 0 - maximum total bytes 158416840 44064168 - maximum total K-bytes 158417 44065 - maximum total M-bytes 159 45 + maximum total bytes 316273800 88124712 + maximum total K-bytes 316274 88125 + maximum total M-bytes 317 89 CITATION @@ -4063,13 +4054,31 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 AUTHORS ------- @@ -4093,4 +4102,4 @@ MA usage statistics: T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 303.1s wall: 303.1s + Total times cpu: 753.3s wall: 753.3s diff --git a/QA/tests/pspw_hse_h2o/pspw_hse_h2o.out b/QA/tests/pspw_hse_h2o/pspw_hse_h2o.out index 5352d454e2..a26c3446fd 100644 --- a/QA/tests/pspw_hse_h2o/pspw_hse_h2o.out +++ b/QA/tests/pspw_hse_h2o/pspw_hse_h2o.out @@ -1,4 +1,5 @@ - argument 1 = ../pspw_hse_h2o.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/pspw_hse_h2o/pspw_hse_h2o.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -52,7 +53,7 @@ task pspw optimize ignore - Northwest Computational Chemistry Package (NWChem) 7.0.0 + Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- @@ -60,7 +61,7 @@ task pspw optimize ignore Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2019 + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -85,17 +86,17 @@ task pspw optimize ignore Job information --------------- - hostname = WE38802 - program = nwchem - date = Thu Jan 9 18:57:48 2020 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Tue Feb 1 11:15:09 2022 - compiled = Thu_Jan_09_12:49:10_2020 - source = /Users/bylaska/nwchem-releases/nwchem + compiled = Tue_Feb_01_10:12:52_2022 + source = /Users/edo/nwchem/nwchem nwchem branch = 7.0.0 - nwchem revision = N/A - ga revision = 5.7.0 - use scalapack = F - input = ../pspw_hse_h2o.nw + nwchem revision = nwchem_on_git-3195-g27fae8c638 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem/QA/tests/pspw_hse_h2o/pspw_hse_h2o.nw prefix = pspw_hse_H2O1. data base = ./pspw_hse_H2O1.db status = startup @@ -107,10 +108,10 @@ task pspw optimize ignore Memory information ------------------ - heap = 62259196 doubles = 475.0 Mbytes - stack = 62259201 doubles = 475.0 Mbytes - global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) - total = 249036797 doubles = 1900.0 Mbytes + heap = 96847640 doubles = 738.9 Mbytes + stack = 96847641 doubles = 738.9 Mbytes + global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack) + total = 249036792 doubles = 1900.0 Mbytes verify = yes hardfail = no @@ -211,15 +212,15 @@ task pspw optimize ignore * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:57:48 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:15:09 2022 <<< ================ input data ======================== library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for O Generated formatted_filename: ./O.vpp library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for H Generated formatted_filename: ./H.vpp @@ -234,7 +235,7 @@ task pspw optimize ignore number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -309,58 +310,59 @@ task pspw optimize ignore ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:57:49 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:15:10 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1527105684E+02 -0.68547E+00 0.23777E+01 + - 15 steepest descent iterations performed + 10 -0.1568767887E+02 -0.31472E+00 0.22759E+01 - 10 steepest descent iterations performed - 20 -0.1659864200E+02 -0.91118E-02 0.69294E-01 - 30 -0.1661440539E+02 -0.83469E-04 0.26471E-03 - 40 -0.1661453358E+02 -0.77581E-06 0.71160E-06 - 50 -0.1661453466E+02 -0.66412E-07 0.60777E-08 + 20 -0.1660446052E+02 -0.64641E-02 0.33083E-01 + 30 -0.1661445743E+02 -0.46845E-04 0.19230E-03 + 40 -0.1661453407E+02 -0.44477E-06 0.56801E-06 + 50 -0.1661453460E+02 -0.99905E-07 0.30216E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:57:59 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:15:31 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1661453466E+02 ( -0.55382E+01/ion) - total orbital energy: -0.4606816316E+01 ( -0.57585E+00/electron) - hartree energy : 0.1603486487E+02 ( 0.20044E+01/electron) - exc-corr energy : -0.3351520397E+01 ( -0.41894E+00/electron) - HF exchange energy : -0.7281538889E+00 ( -0.91019E-01/electron) + total energy : -0.1661453460E+02 ( -0.55382E+01/ion) + total orbital energy: -0.4606768046E+01 ( -0.57585E+00/electron) + hartree energy : 0.1603491761E+02 ( 0.20044E+01/electron) + exc-corr energy : -0.3351527688E+01 ( -0.41894E+00/electron) + HF exchange energy : -0.7281563812E+00 ( -0.91020E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1055665195E+02 ( 0.13196E+01/electron) - V_local (planewave) : -0.4131974178E+02 ( -0.51650E+01/electron) - V_nl (planewave) : -0.1732838549E+00 ( -0.21660E-01/electron) - V_Coul (planewave) : 0.3206972975E+02 ( 0.40087E+01/electron) - V_xc. (planewave) : -0.4283864598E+01 ( -0.53548E+00/electron) - K.S. HFX energy : -0.1456307778E+01 ( -0.18204E+00/electron) - Virial Coefficient : -0.1298438232E+01 + kinetic (planewave) : 0.1055666538E+02 ( 0.13196E+01/electron) + V_local (planewave) : -0.4131981028E+02 ( -0.51650E+01/electron) + V_nl (planewave) : -0.1732716741E+00 ( -0.21659E-01/electron) + V_Coul (planewave) : 0.3206983523E+02 ( 0.40087E+01/electron) + V_xc. (planewave) : -0.4283873931E+01 ( -0.53548E+00/electron) + K.S. HFX energy : -0.1456312762E+01 ( -0.18204E+00/electron) + Virial Coefficient : -0.1298432807E+01 orbital energies: - -0.2890375E+00 ( -7.865eV) -0.2890399E+00 ( -7.865eV) - -0.3690865E+00 ( -10.043eV) -0.3690956E+00 ( -10.044eV) - -0.5390713E+00 ( -14.669eV) -0.5390710E+00 ( -14.669eV) - -0.1106204E+01 ( -30.102eV) -0.1106211E+01 ( -30.102eV) + -0.2890304E+00 ( -7.865eV) -0.2890351E+00 ( -7.865eV) + -0.3690779E+00 ( -10.043eV) -0.3690925E+00 ( -10.044eV) + -0.5390660E+00 ( -14.669eV) -0.5390645E+00 ( -14.669eV) + -0.1106195E+01 ( -30.101eV) -0.1106206E+01 ( -30.102eV) - Total PSPW energy : -0.1661453466E+02 + Total PSPW energy : -0.1661453460E+02 === Spin Contamination === = 0.0000000000000000 - = 1.6365404675866557E-007 + = 3.0380252491468696E-007 == Center of Charge == -spin up ( 0.0000, 0.0705, 0.0000 ) -spin down ( -0.0000, 0.0705, -0.0000 ) +spin up ( 0.0000, 0.0706, 0.0000 ) +spin down ( 0.0000, 0.0705, -0.0001 ) total ( 0.0000, 0.0705, -0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) @@ -368,7 +370,7 @@ ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.0002, 0.5357, 0.0002 ) au -|mu| = 0.5357 au, 1.3614 Debye +|mu| = 0.5357 au, 1.3615 Debye output psi filename:./pspw_hse_H2O1.movecs @@ -379,46 +381,46 @@ mu = ( -0.0002, 0.5357, 0.0002 ) au == Timing == cputime in seconds - prologue : 0.712082E+00 - main loop : 0.101557E+02 - epilogue : 0.232780E-01 - total : 0.108911E+02 - cputime/step: 0.914930E-01 ( 111 evalulations, 45 linesearches) + prologue : 0.670431E+00 + main loop : 0.209461E+02 + epilogue : 0.196800E-01 + total : 0.216362E+02 + cputime/step: 0.173108E+00 ( 121 evalulations, 43 linesearches) Time spent doing total step percent - total time : 0.108933E+02 0.981376E-01 100.0 % - i/o time : 0.558039E+00 0.502738E-02 5.1 % - FFTs : 0.138246E+01 0.124546E-01 12.7 % - dot products : 0.971249E-01 0.874999E-03 0.9 % - geodesic : 0.134924E+00 0.121553E-02 1.2 % - ffm_dgemm : 0.155741E-01 0.140307E-03 0.1 % - fmf_dgemm : 0.844484E-01 0.760796E-03 0.8 % - mmm_dgemm : 0.847940E-03 0.763910E-05 0.0 % - m_diagonalize : 0.139696E-02 0.125853E-04 0.0 % - exchange correlation : 0.364513E+01 0.328390E-01 33.5 % - local pseudopotentials : 0.213000E-03 0.191892E-05 0.0 % - non-local pseudopotentials : 0.595050E-01 0.536081E-03 0.5 % - hartree potentials : 0.115726E+00 0.104258E-02 1.1 % - ion-ion interaction : 0.929000E-03 0.836937E-05 0.0 % - structure factors : 0.642854E-02 0.579148E-04 0.1 % - phase factors : 0.499900E-05 0.450360E-07 0.0 % - masking and packing : 0.805201E+00 0.725407E-02 7.4 % - queue fft : 0.466101E+01 0.419911E-01 42.8 % - queue fft (serial) : 0.197432E+01 0.177867E-01 18.1 % - queue fft (message passing): 0.254747E+01 0.229502E-01 23.4 % - HFX potential : 0.456519E+01 0.411279E-01 41.9 % - non-local psp FFM : 0.289661E-01 0.260956E-03 0.3 % - non-local psp FMF : 0.242900E-01 0.218829E-03 0.2 % - non-local psp FFM A : 0.638269E-02 0.575017E-04 0.1 % - non-local psp FFM B : 0.105830E-01 0.953427E-04 0.1 % + total time : 0.216385E+02 0.178830E+00 100.0 % + i/o time : 0.550922E+00 0.455307E-02 2.5 % + FFTs : 0.409318E+01 0.338279E-01 18.9 % + dot products : 0.124331E+00 0.102753E-02 0.6 % + geodesic : 0.978379E-01 0.808578E-03 0.5 % + ffm_dgemm : 0.219041E-01 0.181026E-03 0.1 % + fmf_dgemm : 0.375074E-01 0.309978E-03 0.2 % + mmm_dgemm : 0.137384E-02 0.113540E-04 0.0 % + m_diagonalize : 0.135796E-02 0.112228E-04 0.0 % + exchange correlation : 0.649281E+01 0.536596E-01 30.0 % + local pseudopotentials : 0.179000E-03 0.147934E-05 0.0 % + non-local pseudopotentials : 0.590350E-01 0.487893E-03 0.3 % + hartree potentials : 0.141407E+00 0.116865E-02 0.7 % + ion-ion interaction : 0.116300E-02 0.961157E-05 0.0 % + structure factors : 0.802250E-02 0.663017E-04 0.0 % + phase factors : 0.599900E-05 0.495785E-07 0.0 % + masking and packing : 0.983456E+00 0.812773E-02 4.5 % + queue fft : 0.122447E+02 0.101196E+00 56.6 % + queue fft (serial) : 0.895078E+01 0.739734E-01 41.4 % + queue fft (message passing): 0.313382E+01 0.258993E-01 14.5 % + HFX potential : 0.101208E+02 0.836426E-01 46.8 % + non-local psp FFM : 0.414271E-01 0.342373E-03 0.2 % + non-local psp FMF : 0.950600E-02 0.785620E-04 0.0 % + non-local psp FFM A : 0.696766E-02 0.575840E-04 0.0 % + non-local psp FFM B : 0.169860E-01 0.140380E-03 0.1 % == HFX Counters == - HFX Evalulations = 111 + HFX Evalulations = 121 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:57:59 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:15:31 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -434,7 +436,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:57:59 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:15:31 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -471,9 +473,13 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_hse_H2O1.movecs + Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization. + - exact norm=0.800000E+01 norm=0.800000E+01 corrected norm=0.800000E+01 (error=0.102714E-09) + + number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -548,14 +554,14 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:58:02 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:15:33 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716729856E+02 -0.19973E-03 0.67058E-01 - 20 -0.1716770501E+02 -0.35929E-05 0.24419E-04 - 30 -0.1716771142E+02 -0.71053E-07 0.33444E-07 + 10 -0.1716729877E+02 -0.19971E-03 0.67058E-01 + 20 -0.1716770501E+02 -0.35914E-05 0.24412E-04 + 30 -0.1716771142E+02 -0.71097E-07 0.33631E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:58:23 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:16:17 2022 <<< == Summary Of Results == @@ -563,23 +569,23 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1716771142E+02 ( -0.57226E+01/ion) - total orbital energy: -0.4401534227E+01 ( -0.55019E+00/electron) - hartree energy : 0.1685702837E+02 ( 0.21071E+01/electron) - exc-corr energy : -0.3458319694E+01 ( -0.43229E+00/electron) - HF exchange energy : -0.7589122526E+00 ( -0.94864E-01/electron) + total orbital energy: -0.4401534430E+01 ( -0.55019E+00/electron) + hartree energy : 0.1685702814E+02 ( 0.21071E+01/electron) + exc-corr energy : -0.3458319665E+01 ( -0.43229E+00/electron) + HF exchange energy : -0.7589122425E+00 ( -0.94864E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1223340347E+02 ( 0.15292E+01/electron) - V_local (planewave) : -0.4324438053E+02 ( -0.54055E+01/electron) - V_nl (planewave) : -0.1163179215E+01 ( -0.14540E+00/electron) - V_Coul (planewave) : 0.3371405673E+02 ( 0.42143E+01/electron) - V_xc. (planewave) : -0.4423610176E+01 ( -0.55295E+00/electron) - K.S. HFX energy : -0.1517824505E+01 ( -0.18973E+00/electron) - Virial Coefficient : -0.1235724239E+01 + kinetic (planewave) : 0.1223340333E+02 ( 0.15292E+01/electron) + V_local (planewave) : -0.4324438021E+02 ( -0.54055E+01/electron) + V_nl (planewave) : -0.1163179212E+01 ( -0.14540E+00/electron) + V_Coul (planewave) : 0.3371405629E+02 ( 0.42143E+01/electron) + V_xc. (planewave) : -0.4423610139E+01 ( -0.55295E+00/electron) + K.S. HFX energy : -0.1517824485E+01 ( -0.18973E+00/electron) + Virial Coefficient : -0.1235724260E+01 orbital energies: - -0.3005553E+00 ( -8.179eV) -0.3005553E+00 ( -8.179eV) - -0.3619798E+00 ( -9.850eV) -0.3619800E+00 ( -9.850eV) + -0.3005553E+00 ( -8.179eV) -0.3005554E+00 ( -8.179eV) + -0.3619797E+00 ( -9.850eV) -0.3619801E+00 ( -9.850eV) -0.5362742E+00 ( -14.593eV) -0.5362742E+00 ( -14.593eV) -0.1001958E+01 ( -27.265eV) -0.1001958E+01 ( -27.265eV) @@ -589,7 +595,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 2.9731328510251842E-010 + = 5.3372684050145835E-010 @@ -615,46 +621,46 @@ mu = ( 0.0000, 0.6842, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.240913E+01 - main loop : 0.216710E+02 - epilogue : 0.754430E-01 - total : 0.241555E+02 - cputime/step: 0.338609E+00 ( 64 evalulations, 29 linesearches) + prologue : 0.244681E+01 + main loop : 0.435188E+02 + epilogue : 0.529610E-01 + total : 0.460186E+02 + cputime/step: 0.679982E+00 ( 64 evalulations, 29 linesearches) Time spent doing total step percent - total time : 0.241574E+02 0.377460E+00 100.0 % - i/o time : 0.108585E+01 0.169664E-01 4.5 % - FFTs : 0.305037E+01 0.476621E-01 12.6 % - dot products : 0.132125E+00 0.206445E-02 0.5 % - geodesic : 0.203519E+00 0.317998E-02 0.8 % - ffm_dgemm : 0.203441E-01 0.317876E-03 0.1 % - fmf_dgemm : 0.155926E+00 0.243634E-02 0.6 % - mmm_dgemm : 0.505999E-03 0.790623E-05 0.0 % - m_diagonalize : 0.874972E-03 0.136714E-04 0.0 % - exchange correlation : 0.722384E+01 0.112872E+00 29.9 % - local pseudopotentials : 0.561000E-03 0.876562E-05 0.0 % - non-local pseudopotentials : 0.955500E-01 0.149297E-02 0.4 % - hartree potentials : 0.191216E+00 0.298775E-02 0.8 % - ion-ion interaction : 0.205700E-02 0.321406E-04 0.0 % - structure factors : 0.109298E-01 0.170777E-03 0.0 % - phase factors : 0.699900E-05 0.109359E-06 0.0 % - masking and packing : 0.142502E+01 0.222659E-01 5.9 % - queue fft : 0.109884E+02 0.171694E+00 45.5 % - queue fft (serial) : 0.566874E+01 0.885740E-01 23.5 % - queue fft (message passing): 0.497504E+01 0.777349E-01 20.6 % - HFX potential : 0.102568E+02 0.160263E+00 42.5 % - non-local psp FFM : 0.400701E-01 0.626095E-03 0.2 % - non-local psp FMF : 0.455120E-01 0.711125E-03 0.2 % - non-local psp FFM A : 0.927983E-02 0.144997E-03 0.0 % - non-local psp FFM B : 0.191080E-01 0.298563E-03 0.1 % + total time : 0.460203E+02 0.719067E+00 100.0 % + i/o time : 0.108504E+01 0.169537E-01 2.4 % + FFTs : 0.874781E+01 0.136685E+00 19.0 % + dot products : 0.138896E+00 0.217024E-02 0.3 % + geodesic : 0.121934E+00 0.190522E-02 0.3 % + ffm_dgemm : 0.219181E-01 0.342470E-03 0.0 % + fmf_dgemm : 0.720336E-01 0.112552E-02 0.2 % + mmm_dgemm : 0.631999E-03 0.987498E-05 0.0 % + m_diagonalize : 0.804976E-03 0.125778E-04 0.0 % + exchange correlation : 0.122229E+02 0.190983E+00 26.6 % + local pseudopotentials : 0.483000E-03 0.754687E-05 0.0 % + non-local pseudopotentials : 0.725430E-01 0.113348E-02 0.2 % + hartree potentials : 0.164751E+00 0.257423E-02 0.4 % + ion-ion interaction : 0.153000E-02 0.239062E-04 0.0 % + structure factors : 0.113047E-01 0.176637E-03 0.0 % + phase factors : 0.600000E-05 0.937500E-07 0.0 % + masking and packing : 0.127673E+01 0.199489E-01 2.8 % + queue fft : 0.277824E+02 0.434100E+00 60.4 % + queue fft (serial) : 0.230294E+02 0.359834E+00 50.0 % + queue fft (message passing): 0.447249E+01 0.698827E-01 9.7 % + HFX potential : 0.223277E+02 0.348870E+00 48.5 % + non-local psp FFM : 0.461841E-01 0.721626E-03 0.1 % + non-local psp FMF : 0.153380E-01 0.239656E-03 0.0 % + non-local psp FFM A : 0.873083E-02 0.136419E-03 0.0 % + non-local psp FFM B : 0.249330E-01 0.389578E-03 0.1 % == HFX Counters == HFX Evalulations = 64 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:58:23 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:16:17 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -670,7 +676,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:58:23 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:16:17 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -709,7 +715,7 @@ converting .... psi: 4 spin: 2 number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -784,13 +790,13 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:58:26 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:16:20 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1718191420E+02 -0.97520E-06 0.22384E-03 - 20 -0.1718191585E+02 -0.96282E-07 0.51124E-07 + 10 -0.1718191420E+02 -0.97522E-06 0.22384E-03 + 20 -0.1718191585E+02 -0.96279E-07 0.51123E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:58:45 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:16:49 2022 <<< == Summary Of Results == @@ -798,25 +804,25 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1718191585E+02 ( -0.57273E+01/ion) - total orbital energy: -0.4392553453E+01 ( -0.54907E+00/electron) - hartree energy : 0.1688090378E+02 ( 0.21101E+01/electron) - exc-corr energy : -0.3461420724E+01 ( -0.43268E+00/electron) - HF exchange energy : -0.7597427263E+00 ( -0.94968E-01/electron) + total orbital energy: -0.4392553447E+01 ( -0.54907E+00/electron) + hartree energy : 0.1688090379E+02 ( 0.21101E+01/electron) + exc-corr energy : -0.3461420725E+01 ( -0.43268E+00/electron) + HF exchange energy : -0.7597427267E+00 ( -0.94968E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) kinetic (planewave) : 0.1228208492E+02 ( 0.15353E+01/electron) V_local (planewave) : -0.4329288438E+02 ( -0.54116E+01/electron) - V_nl (planewave) : -0.1197505166E+01 ( -0.14969E+00/electron) - V_Coul (planewave) : 0.3376180757E+02 ( 0.42202E+01/electron) - V_xc. (planewave) : -0.4426570947E+01 ( -0.55332E+00/electron) + V_nl (planewave) : -0.1197505161E+01 ( -0.14969E+00/electron) + V_Coul (planewave) : 0.3376180758E+02 ( 0.42202E+01/electron) + V_xc. (planewave) : -0.4426570949E+01 ( -0.55332E+00/electron) K.S. HFX energy : -0.1519485453E+01 ( -0.18994E+00/electron) Virial Coefficient : -0.1233923476E+01 orbital energies: -0.2999848E+00 ( -8.163eV) -0.2999848E+00 ( -8.163eV) - -0.3612096E+00 ( -9.829eV) -0.3612096E+00 ( -9.829eV) + -0.3612095E+00 ( -9.829eV) -0.3612096E+00 ( -9.829eV) -0.5358997E+00 ( -14.583eV) -0.5358997E+00 ( -14.583eV) - -0.9991826E+00 ( -27.189eV) -0.9991826E+00 ( -27.189eV) + -0.9991826E+00 ( -27.189eV) -0.9991827E+00 ( -27.189eV) Total PSPW energy : -0.1718191585E+02 @@ -824,7 +830,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 5.2655657611921924E-011 + = 9.2965191100802258E-011 @@ -850,46 +856,46 @@ mu = ( 0.0000, 0.6860, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.292890E+01 - main loop : 0.188853E+02 - epilogue : 0.969660E-01 - total : 0.219112E+02 - cputime/step: 0.510413E+00 ( 37 evalulations, 16 linesearches) + prologue : 0.289612E+01 + main loop : 0.297159E+02 + epilogue : 0.888880E-01 + total : 0.327009E+02 + cputime/step: 0.803133E+00 ( 37 evalulations, 16 linesearches) Time spent doing total step percent - total time : 0.219135E+02 0.592256E+00 100.0 % - i/o time : 0.157646E+01 0.426072E-01 7.2 % - FFTs : 0.253311E+01 0.684625E-01 11.6 % - dot products : 0.141160E+00 0.381514E-02 0.6 % - geodesic : 0.199244E+00 0.538497E-02 0.9 % - ffm_dgemm : 0.181010E-01 0.489217E-03 0.1 % - fmf_dgemm : 0.165689E+00 0.447808E-02 0.8 % - mmm_dgemm : 0.307000E-03 0.829730E-05 0.0 % - m_diagonalize : 0.480988E-03 0.129997E-04 0.0 % - exchange correlation : 0.620116E+01 0.167599E+00 28.3 % - local pseudopotentials : 0.119400E-02 0.322703E-04 0.0 % - non-local pseudopotentials : 0.108610E+00 0.293541E-02 0.5 % - hartree potentials : 0.253962E+00 0.686383E-02 1.2 % - ion-ion interaction : 0.263100E-02 0.711081E-04 0.0 % - structure factors : 0.123489E-01 0.333753E-03 0.1 % - phase factors : 0.800000E-05 0.216216E-06 0.0 % - masking and packing : 0.152837E+01 0.413073E-01 7.0 % - queue fft : 0.932029E+01 0.251900E+00 42.5 % - queue fft (serial) : 0.347242E+01 0.938493E-01 15.8 % - queue fft (message passing): 0.547260E+01 0.147908E+00 25.0 % - HFX potential : 0.913533E+01 0.246901E+00 41.7 % - non-local psp FFM : 0.441170E-01 0.119235E-02 0.2 % - non-local psp FMF : 0.516270E-01 0.139532E-02 0.2 % - non-local psp FFM A : 0.109469E-01 0.295862E-03 0.0 % - non-local psp FFM B : 0.224300E-01 0.606217E-03 0.1 % + total time : 0.327028E+02 0.883858E+00 100.0 % + i/o time : 0.153965E+01 0.416122E-01 4.7 % + FFTs : 0.557808E+01 0.150759E+00 17.1 % + dot products : 0.141400E+00 0.382163E-02 0.4 % + geodesic : 0.118568E+00 0.320454E-02 0.4 % + ffm_dgemm : 0.209530E-01 0.566298E-03 0.1 % + fmf_dgemm : 0.808118E-01 0.218410E-02 0.2 % + mmm_dgemm : 0.421000E-03 0.113784E-04 0.0 % + m_diagonalize : 0.510989E-03 0.138105E-04 0.0 % + exchange correlation : 0.890076E+01 0.240561E+00 27.2 % + local pseudopotentials : 0.122000E-02 0.329730E-04 0.0 % + non-local pseudopotentials : 0.798390E-01 0.215781E-02 0.2 % + hartree potentials : 0.227849E+00 0.615808E-02 0.7 % + ion-ion interaction : 0.254800E-02 0.688649E-04 0.0 % + structure factors : 0.128499E-01 0.347293E-03 0.0 % + phase factors : 0.700000E-05 0.189189E-06 0.0 % + masking and packing : 0.133203E+01 0.360007E-01 4.1 % + queue fft : 0.175025E+02 0.473040E+00 53.5 % + queue fft (serial) : 0.123774E+02 0.334524E+00 37.8 % + queue fft (message passing): 0.480976E+01 0.129994E+00 14.7 % + HFX potential : 0.148616E+02 0.401664E+00 45.4 % + non-local psp FFM : 0.497890E-01 0.134565E-02 0.2 % + non-local psp FMF : 0.176760E-01 0.477730E-03 0.1 % + non-local psp FFM A : 0.973991E-02 0.263241E-03 0.0 % + non-local psp FFM B : 0.281280E-01 0.760216E-03 0.1 % == HFX Counters == HFX Evalulations = 37 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:58:45 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:16:50 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -905,7 +911,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:58:45 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:16:50 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -944,7 +950,7 @@ converting .... psi: 4 spin: 2 number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1019,13 +1025,13 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:58:50 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:16:54 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1719317038E+02 -0.26072E-06 0.25838E-03 20 -0.1719317087E+02 -0.70769E-07 0.11202E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:59:24 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:17:43 2022 <<< == Summary Of Results == @@ -1033,19 +1039,19 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719317087E+02 ( -0.57311E+01/ion) - total orbital energy: -0.4390324133E+01 ( -0.54879E+00/electron) - hartree energy : 0.1689579144E+02 ( 0.21120E+01/electron) - exc-corr energy : -0.3464437279E+01 ( -0.43305E+00/electron) - HF exchange energy : -0.7604404456E+00 ( -0.95055E-01/electron) + total orbital energy: -0.4390324127E+01 ( -0.54879E+00/electron) + hartree energy : 0.1689579145E+02 ( 0.21120E+01/electron) + exc-corr energy : -0.3464437280E+01 ( -0.43305E+00/electron) + HF exchange energy : -0.7604404459E+00 ( -0.95055E-01/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) kinetic (planewave) : 0.1231822218E+02 ( 0.15398E+01/electron) - V_local (planewave) : -0.4333012297E+02 ( -0.54163E+01/electron) - V_nl (planewave) : -0.1218832235E+01 ( -0.15235E+00/electron) - V_Coul (planewave) : 0.3379158288E+02 ( 0.42239E+01/electron) - V_xc. (planewave) : -0.4430293103E+01 ( -0.55379E+00/electron) - K.S. HFX energy : -0.1520880891E+01 ( -0.19011E+00/electron) - Virial Coefficient : -0.1232942969E+01 + V_local (planewave) : -0.4333012298E+02 ( -0.54163E+01/electron) + V_nl (planewave) : -0.1218832233E+01 ( -0.15235E+00/electron) + V_Coul (planewave) : 0.3379158290E+02 ( 0.42239E+01/electron) + V_xc. (planewave) : -0.4430293104E+01 ( -0.55379E+00/electron) + K.S. HFX energy : -0.1520880892E+01 ( -0.19011E+00/electron) + Virial Coefficient : -0.1232942968E+01 orbital energies: -0.3004578E+00 ( -8.176eV) -0.3004578E+00 ( -8.176eV) @@ -1059,7 +1065,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 1.8660628597899631E-011 + = 3.2875924205200135E-011 @@ -1085,48 +1091,48 @@ mu = ( 0.0000, 0.6887, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.421008E+01 - main loop : 0.345972E+02 - epilogue : 0.176181E+00 - total : 0.389835E+02 - cputime/step: 0.988491E+00 ( 35 evalulations, 14 linesearches) + prologue : 0.407419E+01 + main loop : 0.498757E+02 + epilogue : 0.159332E+00 + total : 0.541092E+02 + cputime/step: 0.142502E+01 ( 35 evalulations, 14 linesearches) Time spent doing total step percent - total time : 0.389855E+02 0.111387E+01 100.0 % - i/o time : 0.277074E+01 0.791641E-01 7.1 % - FFTs : 0.539605E+01 0.154173E+00 13.8 % - dot products : 0.221210E+00 0.632030E-02 0.6 % - geodesic : 0.295413E+00 0.844037E-02 0.8 % - ffm_dgemm : 0.284860E-01 0.813887E-03 0.1 % - fmf_dgemm : 0.247055E+00 0.705871E-02 0.6 % - mmm_dgemm : 0.331999E-03 0.948569E-05 0.0 % - m_diagonalize : 0.439985E-03 0.125710E-04 0.0 % - exchange correlation : 0.114360E+02 0.326743E+00 29.3 % - local pseudopotentials : 0.231500E-02 0.661429E-04 0.0 % - non-local pseudopotentials : 0.186077E+00 0.531649E-02 0.5 % - hartree potentials : 0.412058E+00 0.117731E-01 1.1 % - ion-ion interaction : 0.453000E-02 0.129429E-03 0.0 % - structure factors : 0.217359E-01 0.621025E-03 0.1 % + total time : 0.541112E+02 0.154603E+01 100.0 % + i/o time : 0.263092E+01 0.751691E-01 4.9 % + FFTs : 0.101565E+02 0.290187E+00 18.8 % + dot products : 0.188179E+00 0.537655E-02 0.3 % + geodesic : 0.180368E+00 0.515337E-02 0.3 % + ffm_dgemm : 0.286200E-01 0.817715E-03 0.1 % + fmf_dgemm : 0.130582E+00 0.373091E-02 0.2 % + mmm_dgemm : 0.408000E-03 0.116571E-04 0.0 % + m_diagonalize : 0.485990E-03 0.138854E-04 0.0 % + exchange correlation : 0.154586E+02 0.441675E+00 28.6 % + local pseudopotentials : 0.228000E-02 0.651429E-04 0.0 % + non-local pseudopotentials : 0.133668E+00 0.381909E-02 0.2 % + hartree potentials : 0.292954E+00 0.837011E-02 0.5 % + ion-ion interaction : 0.476000E-02 0.136000E-03 0.0 % + structure factors : 0.216209E-01 0.617739E-03 0.0 % phase factors : 0.799900E-05 0.228543E-06 0.0 % - masking and packing : 0.286384E+01 0.818241E-01 7.3 % - queue fft : 0.171257E+02 0.489307E+00 43.9 % - queue fft (serial) : 0.609952E+01 0.174272E+00 15.6 % - queue fft (message passing): 0.103373E+02 0.295350E+00 26.5 % - HFX potential : 0.166645E+02 0.476127E+00 42.7 % - non-local psp FFM : 0.718630E-01 0.205323E-02 0.2 % - non-local psp FMF : 0.897160E-01 0.256331E-02 0.2 % - non-local psp FFM A : 0.165299E-01 0.472283E-03 0.0 % - non-local psp FFM B : 0.354490E-01 0.101283E-02 0.1 % + masking and packing : 0.225173E+01 0.643352E-01 4.2 % + queue fft : 0.291020E+02 0.831487E+00 53.8 % + queue fft (serial) : 0.204091E+02 0.583116E+00 37.7 % + queue fft (message passing): 0.817391E+01 0.233540E+00 15.1 % + HFX potential : 0.242704E+02 0.693441E+00 44.9 % + non-local psp FFM : 0.728600E-01 0.208172E-02 0.1 % + non-local psp FMF : 0.374310E-01 0.106946E-02 0.1 % + non-local psp FFM A : 0.148569E-01 0.424483E-03 0.0 % + non-local psp FFM B : 0.421560E-01 0.120446E-02 0.1 % == HFX Counters == HFX Evalulations = 35 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:59:24 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:17:44 2022 <<< - Task times cpu: 96.0s wall: 96.0s + Task times cpu: 154.5s wall: 154.5s NWChem Input Module @@ -1148,7 +1154,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:59:24 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:17:44 2022 <<< ================ input data ======================== wavefunction adjust, new psi:pspw_hse_H2O1.movecs - spin, nalpha, nbeta: 1 4 0 @@ -1157,7 +1163,7 @@ Time spent doing total step percent number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1231,40 +1237,41 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:59:26 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:17:45 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719317154E+02 -0.33013E-07 0.10868E-09 + - 15 steepest descent iterations performed + 10 -0.1719317164E+02 -0.64300E-07 0.12244E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:59:28 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:17:59 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1719317154E+02 ( -0.57311E+01/ion) - total orbital energy: -0.4390312025E+01 ( -0.10976E+01/electron) - hartree energy : 0.1689580515E+02 ( 0.42240E+01/electron) - exc-corr energy : -0.3464439531E+01 ( -0.86611E+00/electron) - HF exchange energy : -0.7604408833E+00 ( -0.19011E+00/electron) + total energy : -0.1719317164E+02 ( -0.57311E+01/ion) + total orbital energy: -0.4390192682E+01 ( -0.10975E+01/electron) + hartree energy : 0.1689593406E+02 ( 0.42240E+01/electron) + exc-corr energy : -0.3464454672E+01 ( -0.86611E+00/electron) + HF exchange energy : -0.7604459817E+00 ( -0.19011E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1231825844E+02 ( 0.30796E+01/electron) - V_local (planewave) : -0.4333015849E+02 ( -0.10833E+02/electron) - V_nl (planewave) : -0.1218844664E+01 ( -0.30471E+00/electron) - V_Coul (planewave) : 0.3379161030E+02 ( 0.84479E+01/electron) - V_xc. (planewave) : -0.4430295844E+01 ( -0.11076E+01/electron) - K.S. HFX energy : -0.1520881767E+01 ( -0.38022E+00/electron) - Virial Coefficient : -0.1232941229E+01 + kinetic (planewave) : 0.1231837045E+02 ( 0.30796E+01/electron) + V_local (planewave) : -0.4333040211E+02 ( -0.10833E+02/electron) + V_nl (planewave) : -0.1218821816E+01 ( -0.30471E+00/electron) + V_Coul (planewave) : 0.3379186811E+02 ( 0.84480E+01/electron) + V_xc. (planewave) : -0.4430315354E+01 ( -0.11076E+01/electron) + K.S. HFX energy : -0.1520891963E+01 ( -0.38022E+00/electron) + Virial Coefficient : -0.1232928595E+01 orbital energies: - -0.3004562E+00 ( -8.176eV) - -0.3612280E+00 ( -9.830eV) - -0.5360860E+00 ( -14.588eV) - -0.9973858E+00 ( -27.140eV) + -0.3004404E+00 ( -8.175eV) + -0.3612145E+00 ( -9.829eV) + -0.5360721E+00 ( -14.587eV) + -0.9973693E+00 ( -27.140eV) - Total PSPW energy : -0.1719317154E+02 + Total PSPW energy : -0.1719317164E+02 === Spin Contamination === @@ -1284,8 +1291,8 @@ ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.6887, -0.0000 ) au -|mu| = 0.6887 au, 1.7505 Debye +mu = ( 0.0000, 0.6888, -0.0000 ) au +|mu| = 0.6888 au, 1.7508 Debye output psi filename:./pspw_hse_H2O1.movecs @@ -1296,48 +1303,48 @@ mu = ( 0.0000, 0.6887, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.167113E+01 - main loop : 0.235834E+01 - epilogue : 0.899430E-01 - total : 0.411941E+01 - cputime/step: 0.471668E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.168168E+01 + main loop : 0.138513E+02 + epilogue : 0.913870E-01 + total : 0.156243E+02 + cputime/step: 0.729015E+00 ( 19 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.412181E+01 0.824361E+00 100.0 % - i/o time : 0.191230E+00 0.382460E-01 4.6 % - FFTs : 0.407999E+00 0.815998E-01 9.9 % - dot products : 0.137610E-01 0.275219E-02 0.3 % - geodesic : 0.912200E-02 0.182440E-02 0.2 % - ffm_dgemm : 0.881003E-03 0.176201E-03 0.0 % - fmf_dgemm : 0.809598E-02 0.161920E-02 0.2 % - mmm_dgemm : 0.210000E-04 0.420000E-05 0.0 % - m_diagonalize : 0.529980E-04 0.105996E-04 0.0 % - exchange correlation : 0.726852E+00 0.145370E+00 17.6 % - local pseudopotentials : 0.310800E-02 0.621600E-03 0.1 % - non-local pseudopotentials : 0.161100E-01 0.322200E-02 0.4 % - hartree potentials : 0.329129E-01 0.658258E-02 0.8 % - ion-ion interaction : 0.214900E-02 0.429800E-03 0.1 % - structure factors : 0.446898E-02 0.893796E-03 0.1 % - phase factors : 0.109990E-04 0.219980E-05 0.0 % - masking and packing : 0.208226E+00 0.416451E-01 5.1 % - queue fft : 0.114241E+01 0.228481E+00 27.7 % - queue fft (serial) : 0.409244E+00 0.818488E-01 9.9 % - queue fft (message passing): 0.687354E+00 0.137471E+00 16.7 % - HFX potential : 0.111267E+01 0.222533E+00 27.0 % - non-local psp FFM : 0.734000E-02 0.146800E-02 0.2 % - non-local psp FMF : 0.619600E-02 0.123920E-02 0.2 % - non-local psp FFM A : 0.243199E-02 0.486398E-03 0.1 % - non-local psp FFM B : 0.272600E-02 0.545200E-03 0.1 % + total time : 0.156265E+02 0.822445E+00 100.0 % + i/o time : 0.190285E+00 0.100150E-01 1.2 % + FFTs : 0.308043E+01 0.162128E+00 19.7 % + dot products : 0.382650E-01 0.201394E-02 0.2 % + geodesic : 0.396100E-02 0.208474E-03 0.0 % + ffm_dgemm : 0.123990E-01 0.652579E-03 0.1 % + fmf_dgemm : 0.458898E-02 0.241525E-03 0.0 % + mmm_dgemm : 0.123974E-03 0.652495E-05 0.0 % + m_diagonalize : 0.529980E-04 0.278937E-05 0.0 % + exchange correlation : 0.396795E+01 0.208840E+00 25.4 % + local pseudopotentials : 0.216400E-02 0.113895E-03 0.0 % + non-local pseudopotentials : 0.484120E-01 0.254800E-02 0.3 % + hartree potentials : 0.860877E-01 0.453093E-02 0.6 % + ion-ion interaction : 0.223200E-02 0.117474E-03 0.0 % + structure factors : 0.111459E-01 0.586628E-03 0.1 % + phase factors : 0.899900E-05 0.473632E-06 0.0 % + masking and packing : 0.665760E+00 0.350400E-01 4.3 % + queue fft : 0.805212E+01 0.423796E+00 51.5 % + queue fft (serial) : 0.557667E+01 0.293509E+00 35.7 % + queue fft (message passing): 0.232414E+01 0.122323E+00 14.9 % + HFX potential : 0.674968E+01 0.355246E+00 43.2 % + non-local psp FFM : 0.286200E-01 0.150632E-02 0.2 % + non-local psp FMF : 0.892800E-02 0.469895E-03 0.1 % + non-local psp FFM A : 0.846195E-02 0.445366E-03 0.1 % + non-local psp FFM B : 0.125910E-01 0.662685E-03 0.1 % == HFX Counters == - HFX Evalulations = 5 + HFX Evalulations = 19 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:59:28 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:17:59 2022 <<< - Task times cpu: 4.1s wall: 4.1s + Task times cpu: 15.6s wall: 15.6s NWChem Input Module @@ -1430,14 +1437,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:59:28 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:17:59 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1511,40 +1518,40 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:59:30 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:18:01 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719317155E+02 -0.16264E-07 0.27242E-10 + 10 -0.1719317166E+02 -0.23192E-07 0.48746E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:59:32 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:18:04 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1719317155E+02 ( -0.57311E+01/ion) - total orbital energy: -0.4390301263E+01 ( -0.10976E+01/electron) - hartree energy : 0.1689581673E+02 ( 0.42240E+01/electron) - exc-corr energy : -0.3464440823E+01 ( -0.86611E+00/electron) - HF exchange energy : -0.7604413015E+00 ( -0.19011E+00/electron) + total energy : -0.1719317166E+02 ( -0.57311E+01/ion) + total orbital energy: -0.4390209779E+01 ( -0.10976E+01/electron) + hartree energy : 0.1689591584E+02 ( 0.42240E+01/electron) + exc-corr energy : -0.3464452493E+01 ( -0.86611E+00/electron) + HF exchange energy : -0.7604454789E+00 ( -0.19011E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1231827518E+02 ( 0.30796E+01/electron) - V_local (planewave) : -0.4333018273E+02 ( -0.10833E+02/electron) - V_nl (planewave) : -0.1218847044E+01 ( -0.30471E+00/electron) - V_Coul (planewave) : 0.3379163345E+02 ( 0.84479E+01/electron) - V_xc. (planewave) : -0.4430297518E+01 ( -0.11076E+01/electron) - K.S. HFX energy : -0.1520882603E+01 ( -0.38022E+00/electron) - Virial Coefficient : -0.1232939971E+01 + kinetic (planewave) : 0.1231829282E+02 ( 0.30796E+01/electron) + V_local (planewave) : -0.4333034317E+02 ( -0.10833E+02/electron) + V_nl (planewave) : -0.1218787622E+01 ( -0.30470E+00/electron) + V_Coul (planewave) : 0.3379183168E+02 ( 0.84480E+01/electron) + V_xc. (planewave) : -0.4430312535E+01 ( -0.11076E+01/electron) + K.S. HFX energy : -0.1520890958E+01 ( -0.38022E+00/electron) + Virial Coefficient : -0.1232931532E+01 orbital energies: - -0.3004547E+00 ( -8.176eV) - -0.3612267E+00 ( -9.830eV) - -0.5360848E+00 ( -14.588eV) - -0.9973843E+00 ( -27.140eV) + -0.3004429E+00 ( -8.176eV) + -0.3612168E+00 ( -9.829eV) + -0.5360736E+00 ( -14.587eV) + -0.9973716E+00 ( -27.140eV) - Total PSPW energy : -0.1719317155E+02 + Total PSPW energy : -0.1719317166E+02 === Spin Contamination === @@ -1564,23 +1571,23 @@ ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.6887, -0.0000 ) au -|mu| = 0.6887 au, 1.7505 Debye +mu = ( 0.0000, 0.6889, -0.0000 ) au +|mu| = 0.6889 au, 1.7508 Debye -Translation force removed: ( -0.00000 0.00955 -0.00000) +Translation force removed: ( -0.00000 0.00954 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 0.004110 -0.000000 ) - 2 H ( 0.034183 -0.016435 0.000001 ) - 3 H ( -0.034183 -0.016435 0.000001 ) - C.O.M. ( 0.000000 0.000000 0.000000 ) + 1 O ( -0.000000 0.004108 0.000000 ) + 2 H ( 0.034179 -0.016426 -0.000000 ) + 3 H ( -0.034179 -0.016426 -0.000000 ) + C.O.M. ( -0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.537963E-01 - |F|/nion = 0.179321E-01 - max|Fatom|= 0.379286E-01 ( 1.950eV/Angstrom) + |F| = 0.537853E-01 + |F|/nion = 0.179284E-01 + max|Fatom|= 0.379209E-01 ( 1.950eV/Angstrom) @@ -1593,50 +1600,50 @@ Translation force removed: ( -0.00000 0.00955 -0.00000) == Timing == cputime in seconds - prologue : 0.149307E+01 - main loop : 0.240524E+01 - epilogue : 0.867030E-01 - total : 0.398501E+01 - cputime/step: 0.481047E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.150377E+01 + main loop : 0.299163E+01 + epilogue : 0.917740E-01 + total : 0.458718E+01 + cputime/step: 0.747909E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.398730E+01 0.797461E+00 100.0 % - i/o time : 0.180884E+00 0.361768E-01 4.5 % - FFTs : 0.411085E+00 0.822170E-01 10.3 % - dot products : 0.169799E-01 0.339598E-02 0.4 % - geodesic : 0.915500E-02 0.183100E-02 0.2 % - ffm_dgemm : 0.825003E-03 0.165001E-03 0.0 % - fmf_dgemm : 0.808699E-02 0.161740E-02 0.2 % - mmm_dgemm : 0.190000E-04 0.380000E-05 0.0 % - m_diagonalize : 0.529980E-04 0.105996E-04 0.0 % - exchange correlation : 0.727481E+00 0.145496E+00 18.2 % - local pseudopotentials : 0.630300E-02 0.126060E-02 0.2 % - non-local pseudopotentials : 0.214170E-01 0.428340E-02 0.5 % - hartree potentials : 0.334139E-01 0.668278E-02 0.8 % - ion-ion interaction : 0.604200E-02 0.120840E-02 0.2 % - structure factors : 0.779798E-02 0.155960E-02 0.2 % - phase factors : 0.900000E-05 0.180000E-05 0.0 % - masking and packing : 0.212330E+00 0.424659E-01 5.3 % - queue fft : 0.117241E+01 0.234482E+00 29.4 % - queue fft (serial) : 0.418313E+00 0.836625E-01 10.5 % - queue fft (message passing): 0.707156E+00 0.141431E+00 17.7 % - HFX potential : 0.114163E+01 0.228327E+00 28.6 % - non-local psp FFM : 0.721600E-02 0.144320E-02 0.2 % - non-local psp FMF : 0.623200E-02 0.124640E-02 0.2 % - non-local psp FFM A : 0.249499E-02 0.498997E-03 0.1 % - non-local psp FFM B : 0.277700E-02 0.555400E-03 0.1 % + total time : 0.459022E+01 0.114756E+01 100.0 % + i/o time : 0.226102E+00 0.565255E-01 4.9 % + FFTs : 0.658074E+00 0.164518E+00 14.3 % + dot products : 0.143729E-01 0.359323E-02 0.3 % + geodesic : 0.386100E-02 0.965250E-03 0.1 % + ffm_dgemm : 0.951003E-03 0.237751E-03 0.0 % + fmf_dgemm : 0.286599E-02 0.716498E-03 0.1 % + mmm_dgemm : 0.200000E-04 0.500000E-05 0.0 % + m_diagonalize : 0.499980E-04 0.124995E-04 0.0 % + exchange correlation : 0.832915E+00 0.208229E+00 18.1 % + local pseudopotentials : 0.597400E-02 0.149350E-02 0.1 % + non-local pseudopotentials : 0.152390E-01 0.380975E-02 0.3 % + hartree potentials : 0.229749E-01 0.574373E-02 0.5 % + ion-ion interaction : 0.603700E-02 0.150925E-02 0.1 % + structure factors : 0.729198E-02 0.182300E-02 0.2 % + phase factors : 0.899900E-05 0.224975E-05 0.0 % + masking and packing : 0.160157E+00 0.400392E-01 3.5 % + queue fft : 0.170475E+01 0.426187E+00 37.1 % + queue fft (serial) : 0.117150E+01 0.292875E+00 25.5 % + queue fft (message passing): 0.501565E+00 0.125391E+00 10.9 % + HFX potential : 0.143129E+01 0.357823E+00 31.2 % + non-local psp FFM : 0.626600E-02 0.156650E-02 0.1 % + non-local psp FMF : 0.179400E-02 0.448500E-03 0.0 % + non-local psp FFM A : 0.172699E-02 0.431748E-03 0.0 % + non-local psp FFM B : 0.271500E-02 0.678750E-03 0.1 % == HFX Counters == - HFX Evalulations = 5 + HFX Evalulations = 4 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:59:32 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:18:04 2022 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -17.19317155 0.0D+00 0.03418 0.01793 0.00000 0.00000 104.1 +@ 0 -17.19317166 0.0D+00 0.03418 0.01793 0.00000 0.00000 174.7 **************************************************** @@ -1654,14 +1661,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:59:32 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:18:04 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1735,43 +1742,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:59:34 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:18:05 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719372846E+02 -0.59387E-03 0.45552E-01 - 20 -0.1719502049E+02 -0.21992E-04 0.81193E-04 - 30 -0.1719508237E+02 -0.10747E-05 0.16509E-05 - 40 -0.1719508493E+02 -0.74848E-07 0.36862E-07 + 10 -0.1719372857E+02 -0.59374E-03 0.45577E-01 + 20 -0.1719501926E+02 -0.21938E-04 0.81122E-04 + 30 -0.1719508100E+02 -0.10729E-05 0.16480E-05 + 40 -0.1719508356E+02 -0.74774E-07 0.36930E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:00:14 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:19:07 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1719508493E+02 ( -0.57317E+01/ion) - total orbital energy: -0.4458670445E+01 ( -0.11147E+01/electron) - hartree energy : 0.1700209485E+02 ( 0.42505E+01/electron) - exc-corr energy : -0.3478313389E+01 ( -0.86958E+00/electron) - HF exchange energy : -0.7652603108E+00 ( -0.19132E+00/electron) - ion-ion energy : 0.2530443890E+01 ( 0.84348E+00/ion) + total energy : -0.1719508356E+02 ( -0.57317E+01/ion) + total orbital energy: -0.4458648860E+01 ( -0.11147E+01/electron) + hartree energy : 0.1700202480E+02 ( 0.42505E+01/electron) + exc-corr energy : -0.3478304204E+01 ( -0.86958E+00/electron) + HF exchange energy : -0.7652569945E+00 ( -0.19131E+00/electron) + ion-ion energy : 0.2530359676E+01 ( 0.84345E+00/ion) - kinetic (planewave) : 0.1235873328E+02 ( 0.30897E+01/electron) - V_local (planewave) : -0.4362671210E+02 ( -0.10907E+02/electron) - V_nl (planewave) : -0.1216071160E+01 ( -0.30402E+00/electron) - V_Coul (planewave) : 0.3400418971E+02 ( 0.85010E+01/electron) - V_xc. (planewave) : -0.4448289552E+01 ( -0.11121E+01/electron) - K.S. HFX energy : -0.1530520622E+01 ( -0.38263E+00/electron) - Virial Coefficient : -0.1236929607E+01 + kinetic (planewave) : 0.1235867757E+02 ( 0.30897E+01/electron) + V_local (planewave) : -0.4362653654E+02 ( -0.10907E+02/electron) + V_nl (planewave) : -0.1216047868E+01 ( -0.30401E+00/electron) + V_Coul (planewave) : 0.3400404959E+02 ( 0.85010E+01/electron) + V_xc. (planewave) : -0.4448277624E+01 ( -0.11121E+01/electron) + K.S. HFX energy : -0.1530513989E+01 ( -0.38263E+00/electron) + Virial Coefficient : -0.1236929466E+01 orbital energies: - -0.3051576E+00 ( -8.304eV) - -0.3929157E+00 ( -10.692eV) - -0.5140830E+00 ( -13.989eV) - -0.1017179E+01 ( -27.679eV) + -0.3051571E+00 ( -8.304eV) + -0.3929191E+00 ( -10.692eV) + -0.5140734E+00 ( -13.989eV) + -0.1017175E+01 ( -27.679eV) - Total PSPW energy : -0.1719508493E+02 + Total PSPW energy : -0.1719508356E+02 === Spin Contamination === @@ -1786,13 +1793,13 @@ Time spent doing total step percent spin up ( -0.0000, -0.0376, 0.0000 ) spin down ( -0.0000, -0.0376, 0.0000 ) total ( -0.0000, -0.0376, 0.0000 ) -ionic ( -0.0000, 0.0605, 0.0000 ) +ionic ( -0.0000, 0.0605, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.7850, -0.0000 ) au -|mu| = 0.7850 au, 1.9951 Debye +|mu| = 0.7850 au, 1.9952 Debye output psi filename:./pspw_hse_H2O1.movecs @@ -1803,49 +1810,49 @@ mu = ( 0.0000, 0.7850, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.160364E+01 - main loop : 0.402878E+02 - epilogue : 0.880080E-01 - total : 0.419794E+02 - cputime/step: 0.473974E+00 ( 85 evalulations, 38 linesearches) + prologue : 0.145643E+01 + main loop : 0.620090E+02 + epilogue : 0.798490E-01 + total : 0.635453E+02 + cputime/step: 0.729518E+00 ( 85 evalulations, 38 linesearches) Time spent doing total step percent - total time : 0.419815E+02 0.493900E+00 100.0 % - i/o time : 0.222100E+00 0.261294E-02 0.5 % - FFTs : 0.694015E+01 0.816489E-01 16.5 % - dot products : 0.266356E+00 0.313360E-02 0.6 % - geodesic : 0.384578E+00 0.452445E-02 0.9 % - ffm_dgemm : 0.336501E-01 0.395884E-03 0.1 % - fmf_dgemm : 0.302264E+00 0.355605E-02 0.7 % - mmm_dgemm : 0.688996E-03 0.810584E-05 0.0 % - m_diagonalize : 0.991969E-03 0.116702E-04 0.0 % - exchange correlation : 0.124362E+02 0.146308E+00 29.6 % - local pseudopotentials : 0.230800E-02 0.271529E-04 0.0 % - non-local pseudopotentials : 0.268674E+00 0.316087E-02 0.6 % - hartree potentials : 0.504845E+00 0.593935E-02 1.2 % - ion-ion interaction : 0.880400E-02 0.103576E-03 0.0 % - structure factors : 0.431307E-01 0.507420E-03 0.1 % - phase factors : 0.900000E-05 0.105882E-06 0.0 % - masking and packing : 0.334243E+01 0.393227E-01 8.0 % - queue fft : 0.198032E+02 0.232979E+00 47.2 % - queue fft (serial) : 0.710755E+01 0.836182E-01 16.9 % - queue fft (message passing): 0.119003E+02 0.140004E+00 28.3 % - HFX potential : 0.192355E+02 0.226300E+00 45.8 % - non-local psp FFM : 0.116992E+00 0.137638E-02 0.3 % - non-local psp FMF : 0.106710E+00 0.125541E-02 0.3 % - non-local psp FFM A : 0.399758E-01 0.470303E-03 0.1 % - non-local psp FFM B : 0.449580E-01 0.528918E-03 0.1 % + total time : 0.635471E+02 0.747613E+00 100.0 % + i/o time : 0.191505E+00 0.225300E-02 0.3 % + FFTs : 0.136920E+02 0.161082E+00 21.5 % + dot products : 0.260925E+00 0.306971E-02 0.4 % + geodesic : 0.238784E+00 0.280922E-02 0.4 % + ffm_dgemm : 0.373181E-01 0.439036E-03 0.1 % + fmf_dgemm : 0.147668E+00 0.173728E-02 0.2 % + mmm_dgemm : 0.854999E-03 0.100588E-04 0.0 % + m_diagonalize : 0.992970E-03 0.116820E-04 0.0 % + exchange correlation : 0.176579E+02 0.207740E+00 27.8 % + local pseudopotentials : 0.212600E-02 0.250118E-04 0.0 % + non-local pseudopotentials : 0.225135E+00 0.264865E-02 0.4 % + hartree potentials : 0.402342E+00 0.473343E-02 0.6 % + ion-ion interaction : 0.801900E-02 0.943412E-04 0.0 % + structure factors : 0.477097E-01 0.561290E-03 0.1 % + phase factors : 0.800000E-05 0.941176E-07 0.0 % + masking and packing : 0.288485E+01 0.339394E-01 4.5 % + queue fft : 0.358522E+02 0.421791E+00 56.4 % + queue fft (serial) : 0.247800E+02 0.291529E+00 39.0 % + queue fft (message passing): 0.104014E+02 0.122370E+00 16.4 % + HFX potential : 0.301329E+02 0.354505E+00 47.4 % + non-local psp FFM : 0.136657E+00 0.160773E-02 0.2 % + non-local psp FMF : 0.396300E-01 0.466235E-03 0.1 % + non-local psp FFM A : 0.389668E-01 0.458433E-03 0.1 % + non-local psp FFM B : 0.593920E-01 0.698729E-03 0.1 % == HFX Counters == HFX Evalulations = 85 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:00:14 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:19:07 2022 <<< Line search: - step= 1.00 grad=-9.8D-03 hess= 7.9D-03 energy= -17.195085 mode=downhill - new step= 0.62 predicted energy= -17.196224 + step= 1.00 grad=-9.8D-03 hess= 7.9D-03 energy= -17.195084 mode=downhill + new step= 0.62 predicted energy= -17.196223 -------- Step 1 @@ -1859,9 +1866,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000001 -0.09935047 -0.00000000 - 2 H 1.0000 -0.75159566 0.48792523 0.00000000 - 3 H 1.0000 0.75159566 0.48792523 0.00000000 + 1 O 8.0000 -0.00000000 -0.09935255 0.00000000 + 2 H 1.0000 -0.75160417 0.48792628 -0.00000000 + 3 H 1.0000 0.75160418 0.48792628 -0.00000000 Atomic Mass ----------- @@ -1870,13 +1877,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2287218715 + Effective nuclear repulsion energy (a.u.) 9.2286374982 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000804 0.3421287285 -0.0000000000 + -0.0000000652 0.3421010976 0.0000000000 **************************************************** * * @@ -1893,14 +1900,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:00:14 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:19:07 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1974,43 +1981,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:00:16 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:19:09 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719606130E+02 -0.84547E-04 0.66414E-02 - 20 -0.1719623919E+02 -0.28624E-05 0.12038E-04 - 30 -0.1719624739E+02 -0.15091E-06 0.20732E-06 - 40 -0.1719624758E+02 -0.80524E-07 0.14195E-08 + 10 -0.1719606059E+02 -0.84626E-04 0.66486E-02 + 20 -0.1719623864E+02 -0.28646E-05 0.12048E-04 + 30 -0.1719624684E+02 -0.15103E-06 0.20744E-06 + 40 -0.1719624704E+02 -0.80590E-07 0.14219E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:00:50 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:20:01 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1719624758E+02 ( -0.57321E+01/ion) - total orbital energy: -0.4437750810E+01 ( -0.11094E+01/electron) - hartree energy : 0.1697376002E+02 ( 0.42434E+01/electron) - exc-corr energy : -0.3474799316E+01 ( -0.86870E+00/electron) - HF exchange energy : -0.7641055433E+00 ( -0.19103E+00/electron) - ion-ion energy : 0.2482235130E+01 ( 0.82741E+00/ion) + total energy : -0.1719624704E+02 ( -0.57321E+01/ion) + total orbital energy: -0.4437731871E+01 ( -0.11094E+01/electron) + hartree energy : 0.1697371014E+02 ( 0.42434E+01/electron) + exc-corr energy : -0.3474792841E+01 ( -0.86870E+00/electron) + HF exchange energy : -0.7641032423E+00 ( -0.19103E+00/electron) + ion-ion energy : 0.2482171088E+01 ( 0.82739E+00/ion) - kinetic (planewave) : 0.1235123045E+02 ( 0.30878E+01/electron) - V_local (planewave) : -0.4354438963E+02 ( -0.10886E+02/electron) - V_nl (planewave) : -0.1220178690E+01 ( -0.30504E+00/electron) - V_Coul (planewave) : 0.3394752003E+02 ( 0.84869E+01/electron) - V_xc. (planewave) : -0.4443721891E+01 ( -0.11109E+01/electron) - K.S. HFX energy : -0.1528211087E+01 ( -0.38205E+00/electron) - Virial Coefficient : -0.1235566791E+01 + kinetic (planewave) : 0.1235119503E+02 ( 0.30878E+01/electron) + V_local (planewave) : -0.4354426133E+02 ( -0.10886E+02/electron) + V_nl (planewave) : -0.1220165885E+01 ( -0.30504E+00/electron) + V_Coul (planewave) : 0.3394742028E+02 ( 0.84869E+01/electron) + V_xc. (planewave) : -0.4443713485E+01 ( -0.11109E+01/electron) + K.S. HFX energy : -0.1528206485E+01 ( -0.38205E+00/electron) + Virial Coefficient : -0.1235566306E+01 orbital energies: - -0.3035529E+00 ( -8.260eV) - -0.3807147E+00 ( -10.360eV) - -0.5244534E+00 ( -14.271eV) - -0.1010154E+01 ( -27.488eV) + -0.3035521E+00 ( -8.260eV) + -0.3807133E+00 ( -10.360eV) + -0.5244504E+00 ( -14.271eV) + -0.1010150E+01 ( -27.488eV) - Total PSPW energy : -0.1719624758E+02 + Total PSPW energy : -0.1719624704E+02 === Spin Contamination === @@ -2025,7 +2032,7 @@ Time spent doing total step percent spin up ( -0.0000, -0.0041, 0.0000 ) spin down ( -0.0000, -0.0041, 0.0000 ) total ( -0.0000, -0.0041, 0.0000 ) -ionic ( -0.0000, 0.0897, 0.0000 ) +ionic ( -0.0000, 0.0897, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2039,14 +2046,14 @@ Translation force removed: ( 0.00000 0.01704 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.007284 0.000000 ) - 2 H ( 0.012395 -0.029126 -0.000000 ) - 3 H ( -0.012395 -0.029126 -0.000000 ) - C.O.M. ( -0.000000 0.000000 -0.000000 ) + 1 O ( 0.000000 0.007286 0.000000 ) + 2 H ( 0.012401 -0.029135 -0.000000 ) + 3 H ( -0.012402 -0.029135 -0.000000 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.453543E-01 - |F|/nion = 0.151181E-01 - max|Fatom|= 0.316541E-01 ( 1.628eV/Angstrom) + |F| = 0.453693E-01 + |F|/nion = 0.151231E-01 + max|Fatom|= 0.316645E-01 ( 1.628eV/Angstrom) @@ -2059,50 +2066,50 @@ Translation force removed: ( 0.00000 0.01704 0.00000) == Timing == cputime in seconds - prologue : 0.150765E+01 - main loop : 0.345724E+02 - epilogue : 0.877980E-01 - total : 0.361678E+02 - cputime/step: 0.473594E+00 ( 73 evalulations, 32 linesearches) + prologue : 0.141821E+01 + main loop : 0.517646E+02 + epilogue : 0.778720E-01 + total : 0.532606E+02 + cputime/step: 0.718952E+00 ( 72 evalulations, 32 linesearches) Time spent doing total step percent - total time : 0.361699E+02 0.495478E+00 100.0 % - i/o time : 0.186802E+00 0.255893E-02 0.5 % - FFTs : 0.594405E+01 0.814254E-01 16.4 % - dot products : 0.232032E+00 0.317852E-02 0.6 % - geodesic : 0.318613E+00 0.436456E-02 0.9 % - ffm_dgemm : 0.281351E-01 0.385412E-03 0.1 % - fmf_dgemm : 0.260827E+00 0.357297E-02 0.7 % - mmm_dgemm : 0.562997E-03 0.771229E-05 0.0 % - m_diagonalize : 0.822975E-03 0.112736E-04 0.0 % - exchange correlation : 0.106822E+02 0.146331E+00 29.5 % - local pseudopotentials : 0.541700E-02 0.742055E-04 0.0 % - non-local pseudopotentials : 0.246201E+00 0.337262E-02 0.7 % - hartree potentials : 0.436911E+00 0.598508E-02 1.2 % - ion-ion interaction : 0.123740E-01 0.169507E-03 0.0 % - structure factors : 0.423007E-01 0.579462E-03 0.1 % - phase factors : 0.109990E-04 0.150671E-06 0.0 % - masking and packing : 0.286742E+01 0.392797E-01 7.9 % - queue fft : 0.169866E+02 0.232693E+00 47.0 % - queue fft (serial) : 0.608007E+01 0.832887E-01 16.8 % - queue fft (message passing): 0.102255E+02 0.140075E+00 28.3 % - HFX potential : 0.165521E+02 0.226741E+00 45.8 % - non-local psp FFM : 0.111310E+00 0.152480E-02 0.3 % - non-local psp FMF : 0.914330E-01 0.125251E-02 0.3 % - non-local psp FFM A : 0.355418E-01 0.486874E-03 0.1 % - non-local psp FFM B : 0.411520E-01 0.563726E-03 0.1 % + total time : 0.532627E+02 0.739759E+00 100.0 % + i/o time : 0.171558E+00 0.238275E-02 0.3 % + FFTs : 0.114136E+02 0.158523E+00 21.4 % + dot products : 0.210649E+00 0.292568E-02 0.4 % + geodesic : 0.183934E+00 0.255464E-02 0.3 % + ffm_dgemm : 0.304781E-01 0.423307E-03 0.1 % + fmf_dgemm : 0.120931E+00 0.167959E-02 0.2 % + mmm_dgemm : 0.714998E-03 0.993053E-05 0.0 % + m_diagonalize : 0.831969E-03 0.115551E-04 0.0 % + exchange correlation : 0.147397E+02 0.204719E+00 27.7 % + local pseudopotentials : 0.513200E-02 0.712778E-04 0.0 % + non-local pseudopotentials : 0.182135E+00 0.252965E-02 0.3 % + hartree potentials : 0.336485E+00 0.467340E-02 0.6 % + ion-ion interaction : 0.107480E-01 0.149278E-03 0.0 % + structure factors : 0.414107E-01 0.575149E-03 0.1 % + phase factors : 0.800000E-05 0.111111E-06 0.0 % + masking and packing : 0.236677E+01 0.328718E-01 4.4 % + queue fft : 0.300056E+02 0.416744E+00 56.3 % + queue fft (serial) : 0.209118E+02 0.290441E+00 39.3 % + queue fft (message passing): 0.854406E+01 0.118668E+00 16.0 % + HFX potential : 0.251426E+02 0.349203E+00 47.2 % + non-local psp FFM : 0.108890E+00 0.151236E-02 0.2 % + non-local psp FMF : 0.308630E-01 0.428653E-03 0.1 % + non-local psp FFM A : 0.317338E-01 0.440747E-03 0.1 % + non-local psp FFM B : 0.481310E-01 0.668486E-03 0.1 % == HFX Counters == - HFX Evalulations = 73 + HFX Evalulations = 72 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:00:51 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:20:01 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -17.19624758 -3.1D-03 0.02913 0.01512 0.06144 0.11226 182.3 +@ 1 -17.19624704 -3.1D-03 0.02913 0.01512 0.06143 0.11224 291.6 **************************************************** @@ -2120,14 +2127,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:00:51 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:20:01 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2201,15 +2208,15 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:00:52 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:20:02 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719600191E+02 -0.13920E-03 0.16858E-01 - 20 -0.1719628119E+02 -0.31413E-05 0.11137E-04 - 30 -0.1719628882E+02 -0.11250E-06 0.25271E-06 - 40 -0.1719628891E+02 -0.83798E-07 0.26335E-09 + 10 -0.1719600195E+02 -0.13917E-03 0.16853E-01 + 20 -0.1719628119E+02 -0.31416E-05 0.11136E-04 + 30 -0.1719628883E+02 -0.11254E-06 0.25287E-06 + 40 -0.1719628891E+02 -0.83832E-07 0.26369E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:01:26 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:20:53 2022 <<< == Summary Of Results == @@ -2217,25 +2224,25 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719628891E+02 ( -0.57321E+01/ion) - total orbital energy: -0.4518928682E+01 ( -0.11297E+01/electron) - hartree energy : 0.1721146469E+02 ( 0.43029E+01/electron) - exc-corr energy : -0.3505969838E+01 ( -0.87649E+00/electron) - HF exchange energy : -0.7751637260E+00 ( -0.19379E+00/electron) - ion-ion energy : 0.2780729317E+01 ( 0.92691E+00/ion) + total orbital energy: -0.4518937389E+01 ( -0.11297E+01/electron) + hartree energy : 0.1721147715E+02 ( 0.43029E+01/electron) + exc-corr energy : -0.3505971491E+01 ( -0.87649E+00/electron) + HF exchange energy : -0.7751643026E+00 ( -0.19379E+00/electron) + ion-ion energy : 0.2780749413E+01 ( 0.92692E+00/ion) - kinetic (planewave) : 0.1253789374E+02 ( 0.31345E+01/electron) - V_local (planewave) : -0.4415096761E+02 ( -0.11038E+02/electron) - V_nl (planewave) : -0.1294275485E+01 ( -0.32357E+00/electron) - V_Coul (planewave) : 0.3442292939E+02 ( 0.86057E+01/electron) - V_xc. (planewave) : -0.4484181262E+01 ( -0.11210E+01/electron) - K.S. HFX energy : -0.1550327452E+01 ( -0.38758E+00/electron) - Virial Coefficient : -0.1236770329E+01 + kinetic (planewave) : 0.1253789754E+02 ( 0.31345E+01/electron) + V_local (planewave) : -0.4415100303E+02 ( -0.11038E+02/electron) + V_nl (planewave) : -0.1294274195E+01 ( -0.32357E+00/electron) + V_Coul (planewave) : 0.3442295430E+02 ( 0.86057E+01/electron) + V_xc. (planewave) : -0.4484183401E+01 ( -0.11210E+01/electron) + K.S. HFX energy : -0.1550328605E+01 ( -0.38758E+00/electron) + Virial Coefficient : -0.1236770860E+01 orbital energies: - -0.3062652E+00 ( -8.334eV) - -0.3771101E+00 ( -10.262eV) - -0.5498405E+00 ( -14.962eV) - -0.1026248E+01 ( -27.926eV) + -0.3062658E+00 ( -8.334eV) + -0.3771148E+00 ( -10.262eV) + -0.5498367E+00 ( -14.962eV) + -0.1026251E+01 ( -27.926eV) Total PSPW energy : -0.1719628891E+02 @@ -2252,7 +2259,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0399, 0.0000 ) spin down ( -0.0000, 0.0399, 0.0000 ) total ( -0.0000, 0.0399, 0.0000 ) -ionic ( -0.0000, 0.1296, 0.0000 ) +ionic ( -0.0000, 0.1296, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2269,46 +2276,46 @@ mu = ( 0.0000, 0.7172, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.153800E+01 - main loop : 0.338035E+02 - epilogue : 0.825350E-01 - total : 0.354240E+02 - cputime/step: 0.476106E+00 ( 71 evalulations, 31 linesearches) + prologue : 0.141967E+01 + main loop : 0.510277E+02 + epilogue : 0.810900E-01 + total : 0.525284E+02 + cputime/step: 0.718700E+00 ( 71 evalulations, 31 linesearches) Time spent doing total step percent - total time : 0.354262E+02 0.498960E+00 100.0 % - i/o time : 0.193390E+00 0.272380E-02 0.5 % - FFTs : 0.579605E+01 0.816345E-01 16.4 % - dot products : 0.219866E+00 0.309671E-02 0.6 % - geodesic : 0.305384E+00 0.430118E-02 0.9 % - ffm_dgemm : 0.283001E-01 0.398593E-03 0.1 % - fmf_dgemm : 0.248615E+00 0.350161E-02 0.7 % - mmm_dgemm : 0.587994E-03 0.828161E-05 0.0 % - m_diagonalize : 0.822972E-03 0.115912E-04 0.0 % - exchange correlation : 0.103940E+02 0.146394E+00 29.3 % - local pseudopotentials : 0.356700E-02 0.502394E-04 0.0 % - non-local pseudopotentials : 0.234349E+00 0.330069E-02 0.7 % - hartree potentials : 0.424313E+00 0.597624E-02 1.2 % - ion-ion interaction : 0.917200E-02 0.129183E-03 0.0 % - structure factors : 0.381777E-01 0.537715E-03 0.1 % - phase factors : 0.160000E-04 0.225352E-06 0.0 % - masking and packing : 0.282739E+01 0.398224E-01 8.0 % - queue fft : 0.166492E+02 0.234496E+00 47.0 % - queue fft (serial) : 0.598495E+01 0.842951E-01 16.9 % - queue fft (message passing): 0.999483E+01 0.140772E+00 28.2 % - HFX potential : 0.162037E+02 0.228221E+00 45.7 % - non-local psp FFM : 0.106487E+00 0.149982E-02 0.3 % - non-local psp FMF : 0.900140E-01 0.126780E-02 0.3 % - non-local psp FFM A : 0.344268E-01 0.484885E-03 0.1 % - non-local psp FFM B : 0.386580E-01 0.544479E-03 0.1 % + total time : 0.525305E+02 0.739866E+00 100.0 % + i/o time : 0.174123E+00 0.245244E-02 0.3 % + FFTs : 0.112778E+02 0.158842E+00 21.5 % + dot products : 0.206052E+00 0.290214E-02 0.4 % + geodesic : 0.179178E+00 0.252363E-02 0.3 % + ffm_dgemm : 0.299191E-01 0.421396E-03 0.1 % + fmf_dgemm : 0.118379E+00 0.166730E-02 0.2 % + mmm_dgemm : 0.683000E-03 0.961972E-05 0.0 % + m_diagonalize : 0.832976E-03 0.117321E-04 0.0 % + exchange correlation : 0.145505E+02 0.204937E+00 27.7 % + local pseudopotentials : 0.209200E-02 0.294648E-04 0.0 % + non-local pseudopotentials : 0.184140E+00 0.259352E-02 0.4 % + hartree potentials : 0.328960E+00 0.463324E-02 0.6 % + ion-ion interaction : 0.829000E-02 0.116761E-03 0.0 % + structure factors : 0.397367E-01 0.559672E-03 0.1 % + phase factors : 0.799900E-05 0.112662E-06 0.0 % + masking and packing : 0.233081E+01 0.328283E-01 4.4 % + queue fft : 0.295625E+02 0.416373E+00 56.3 % + queue fft (serial) : 0.206082E+02 0.290256E+00 39.2 % + queue fft (message passing): 0.841369E+01 0.118503E+00 16.0 % + HFX potential : 0.247575E+02 0.348698E+00 47.1 % + non-local psp FFM : 0.115201E+00 0.162255E-02 0.2 % + non-local psp FMF : 0.309860E-01 0.436423E-03 0.1 % + non-local psp FFM A : 0.323628E-01 0.455814E-03 0.1 % + non-local psp FFM B : 0.501540E-01 0.706395E-03 0.1 % == HFX Counters == HFX Evalulations = 71 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:01:26 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:20:53 2022 <<< Line search: step= 1.00 grad=-2.9D-03 hess= 2.9D-03 energy= -17.196289 mode=downhill new step= 0.51 predicted energy= -17.196983 @@ -2325,9 +2332,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08222956 -0.00000000 - 2 H 1.0000 -0.74536416 0.47936478 0.00000000 - 3 H 1.0000 0.74536417 0.47936478 0.00000000 + 1 O 8.0000 -0.00000000 -0.08223240 0.00000000 + 2 H 1.0000 -0.74536065 0.47936620 -0.00000000 + 3 H 1.0000 0.74536065 0.47936620 -0.00000000 Atomic Mass ----------- @@ -2336,13 +2343,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4273970508 + Effective nuclear repulsion energy (a.u.) 9.4274010791 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000510 0.5686054835 0.0000000000 + -0.0000000416 0.5685679102 -0.0000000000 **************************************************** * * @@ -2359,14 +2366,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:01:26 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:20:53 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2440,14 +2447,14 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:01:28 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:20:55 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719693807E+02 -0.33755E-04 0.41382E-02 - 20 -0.1719700553E+02 -0.73709E-06 0.26376E-05 - 30 -0.1719700709E+02 -0.88924E-07 0.36201E-07 + 10 -0.1719693811E+02 -0.33735E-04 0.41354E-02 + 20 -0.1719700552E+02 -0.73685E-06 0.26366E-05 + 30 -0.1719700709E+02 -0.88900E-07 0.36204E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:01:59 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:21:37 2022 <<< == Summary Of Results == @@ -2455,24 +2462,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719700709E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4478599635E+01 ( -0.11196E+01/electron) - hartree energy : 0.1709313500E+02 ( 0.42733E+01/electron) - exc-corr energy : -0.3490384729E+01 ( -0.87260E+00/electron) - HF exchange energy : -0.7696519693E+00 ( -0.19241E+00/electron) - ion-ion energy : 0.2631509006E+01 ( 0.87717E+00/ion) + total orbital energy: -0.4478601390E+01 ( -0.11197E+01/electron) + hartree energy : 0.1709313680E+02 ( 0.42733E+01/electron) + exc-corr energy : -0.3490384959E+01 ( -0.87260E+00/electron) + HF exchange energy : -0.7696520471E+00 ( -0.19241E+00/electron) + ion-ion energy : 0.2631512419E+01 ( 0.87717E+00/ion) - kinetic (planewave) : 0.1244360914E+02 ( 0.31109E+01/electron) - V_local (planewave) : -0.4384837266E+02 ( -0.10962E+02/electron) - V_nl (planewave) : -0.1256850887E+01 ( -0.31421E+00/electron) - V_Coul (planewave) : 0.3418627000E+02 ( 0.85466E+01/electron) - V_xc. (planewave) : -0.4463951293E+01 ( -0.11160E+01/electron) - K.S. HFX energy : -0.1539303939E+01 ( -0.38483E+00/electron) - Virial Coefficient : -0.1236209259E+01 + kinetic (planewave) : 0.1244360908E+02 ( 0.31109E+01/electron) + V_local (planewave) : -0.4384837815E+02 ( -0.10962E+02/electron) + V_nl (planewave) : -0.1256850224E+01 ( -0.31421E+00/electron) + V_Coul (planewave) : 0.3418627360E+02 ( 0.85466E+01/electron) + V_xc. (planewave) : -0.4463951592E+01 ( -0.11160E+01/electron) + K.S. HFX energy : -0.1539304094E+01 ( -0.38483E+00/electron) + Virial Coefficient : -0.1236209389E+01 orbital energies: - -0.3049433E+00 ( -8.298eV) - -0.3789873E+00 ( -10.313eV) - -0.5370807E+00 ( -14.615eV) + -0.3049434E+00 ( -8.298eV) + -0.3789886E+00 ( -10.313eV) + -0.5370795E+00 ( -14.615eV) -0.1018289E+01 ( -27.709eV) Total PSPW energy : -0.1719700709E+02 @@ -2490,7 +2497,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0182, 0.0000 ) spin down ( -0.0000, 0.0182, 0.0000 ) total ( -0.0000, 0.0182, 0.0000 ) -ionic ( -0.0000, 0.1099, 0.0000 ) +ionic ( -0.0000, 0.1099, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2505,13 +2512,13 @@ Translation force removed: ( 0.00000 0.00038 0.00000) ============= Ion Gradients ================= Ion Forces: 1 O ( 0.000000 0.000143 0.000000 ) - 2 H ( 0.000062 -0.000571 -0.000000 ) - 3 H ( -0.000062 -0.000571 -0.000000 ) - C.O.M. ( 0.000000 0.000000 0.000000 ) + 2 H ( 0.000061 -0.000572 -0.000000 ) + 3 H ( -0.000061 -0.000572 -0.000000 ) + C.O.M. ( 0.000000 -0.000000 0.000000 ) =============================================== - |F| = 0.824644E-03 - |F|/nion = 0.274881E-03 - max|Fatom|= 0.574309E-03 ( 0.030eV/Angstrom) + |F| = 0.826223E-03 + |F|/nion = 0.275408E-03 + max|Fatom|= 0.575403E-03 ( 0.030eV/Angstrom) @@ -2524,50 +2531,50 @@ Translation force removed: ( 0.00000 0.00038 0.00000) == Timing == cputime in seconds - prologue : 0.155328E+01 - main loop : 0.319182E+02 - epilogue : 0.832600E-01 - total : 0.335547E+02 - cputime/step: 0.540986E+00 ( 59 evalulations, 26 linesearches) + prologue : 0.142189E+01 + main loop : 0.422068E+02 + epilogue : 0.776330E-01 + total : 0.437063E+02 + cputime/step: 0.715369E+00 ( 59 evalulations, 26 linesearches) Time spent doing total step percent - total time : 0.335568E+02 0.568759E+00 100.0 % - i/o time : 0.195767E+00 0.331808E-02 0.6 % - FFTs : 0.551320E+01 0.934441E-01 16.4 % - dot products : 0.239348E+00 0.405675E-02 0.7 % - geodesic : 0.288338E+00 0.488708E-02 0.9 % - ffm_dgemm : 0.276761E-01 0.469086E-03 0.1 % - fmf_dgemm : 0.222721E+00 0.377493E-02 0.7 % - mmm_dgemm : 0.512998E-03 0.869488E-05 0.0 % - m_diagonalize : 0.702977E-03 0.119149E-04 0.0 % - exchange correlation : 0.945249E+01 0.160212E+00 28.2 % - local pseudopotentials : 0.643900E-02 0.109136E-03 0.0 % - non-local pseudopotentials : 0.228628E+00 0.387505E-02 0.7 % - hartree potentials : 0.420169E+00 0.712151E-02 1.3 % - ion-ion interaction : 0.118060E-01 0.200102E-03 0.0 % - structure factors : 0.394878E-01 0.669285E-03 0.1 % - phase factors : 0.100000E-04 0.169492E-06 0.0 % - masking and packing : 0.272769E+01 0.462320E-01 8.1 % - queue fft : 0.159060E+02 0.269593E+00 47.4 % - queue fft (serial) : 0.554810E+01 0.940355E-01 16.5 % - queue fft (message passing): 0.969857E+01 0.164382E+00 28.9 % - HFX potential : 0.155782E+02 0.264038E+00 46.4 % - non-local psp FFM : 0.100845E+00 0.170924E-02 0.3 % - non-local psp FMF : 0.828080E-01 0.140353E-02 0.2 % - non-local psp FFM A : 0.319939E-01 0.542269E-03 0.1 % - non-local psp FFM B : 0.352790E-01 0.597949E-03 0.1 % + total time : 0.437083E+02 0.740819E+00 100.0 % + i/o time : 0.181329E+00 0.307337E-02 0.4 % + FFTs : 0.931116E+01 0.157816E+00 21.3 % + dot products : 0.174776E+00 0.296231E-02 0.4 % + geodesic : 0.151289E+00 0.256422E-02 0.3 % + ffm_dgemm : 0.250591E-01 0.424730E-03 0.1 % + fmf_dgemm : 0.998726E-01 0.169276E-02 0.2 % + mmm_dgemm : 0.589999E-03 0.999998E-05 0.0 % + m_diagonalize : 0.679977E-03 0.115250E-04 0.0 % + exchange correlation : 0.120177E+02 0.203690E+00 27.5 % + local pseudopotentials : 0.497000E-02 0.842373E-04 0.0 % + non-local pseudopotentials : 0.156423E+00 0.265124E-02 0.4 % + hartree potentials : 0.272994E+00 0.462702E-02 0.6 % + ion-ion interaction : 0.903000E-02 0.153051E-03 0.0 % + structure factors : 0.357928E-01 0.606657E-03 0.1 % + phase factors : 0.900000E-05 0.152542E-06 0.0 % + masking and packing : 0.192380E+01 0.326068E-01 4.4 % + queue fft : 0.244753E+02 0.414836E+00 56.0 % + queue fft (serial) : 0.170825E+02 0.289534E+00 39.1 % + queue fft (message passing): 0.694587E+01 0.117727E+00 15.9 % + HFX potential : 0.204897E+02 0.347282E+00 46.9 % + non-local psp FFM : 0.937391E-01 0.158880E-02 0.2 % + non-local psp FMF : 0.263240E-01 0.446169E-03 0.1 % + non-local psp FFM A : 0.267388E-01 0.453201E-03 0.1 % + non-local psp FFM B : 0.407050E-01 0.689915E-03 0.1 % == HFX Counters == HFX Evalulations = 59 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:02:00 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:21:37 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -17.19700709 -7.6D-04 0.00057 0.00027 0.01433 0.03235 251.3 +@ 2 -17.19700709 -7.6D-04 0.00057 0.00028 0.01433 0.03235 387.8 ok **************************************************** @@ -2585,14 +2592,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:02:00 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:21:37 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2666,13 +2673,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:02:01 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:21:38 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719700758E+02 -0.45218E-07 0.39837E-05 - 20 -0.1719700761E+02 -0.32772E-07 0.48631E-09 + 10 -0.1719700757E+02 -0.45586E-07 0.40196E-05 + 20 -0.1719700761E+02 -0.33025E-07 0.49090E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:02:16 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:21:58 2022 <<< == Summary Of Results == @@ -2680,24 +2687,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719700761E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4478970843E+01 ( -0.11197E+01/electron) - hartree energy : 0.1709477855E+02 ( 0.42737E+01/electron) - exc-corr energy : -0.3490600817E+01 ( -0.87265E+00/electron) - HF exchange energy : -0.7697294094E+00 ( -0.19243E+00/electron) - ion-ion energy : 0.2633381552E+01 ( 0.87779E+00/ion) + total orbital energy: -0.4478970800E+01 ( -0.11197E+01/electron) + hartree energy : 0.1709477829E+02 ( 0.42737E+01/electron) + exc-corr energy : -0.3490600738E+01 ( -0.87265E+00/electron) + HF exchange energy : -0.7697293844E+00 ( -0.19243E+00/electron) + ion-ion energy : 0.2633381296E+01 ( 0.87779E+00/ion) - kinetic (planewave) : 0.1244509655E+02 ( 0.31113E+01/electron) - V_local (planewave) : -0.4385237019E+02 ( -0.10963E+02/electron) - V_nl (planewave) : -0.1257563848E+01 ( -0.31439E+00/electron) - V_Coul (planewave) : 0.3418955711E+02 ( 0.85474E+01/electron) - V_xc. (planewave) : -0.4464231645E+01 ( -0.11161E+01/electron) - K.S. HFX energy : -0.1539458819E+01 ( -0.38486E+00/electron) - Virial Coefficient : -0.1236198411E+01 + kinetic (planewave) : 0.1244509645E+02 ( 0.31113E+01/electron) + V_local (planewave) : -0.4385236923E+02 ( -0.10963E+02/electron) + V_nl (planewave) : -0.1257564292E+01 ( -0.31439E+00/electron) + V_Coul (planewave) : 0.3418955659E+02 ( 0.85474E+01/electron) + V_xc. (planewave) : -0.4464231543E+01 ( -0.11161E+01/electron) + K.S. HFX energy : -0.1539458769E+01 ( -0.38486E+00/electron) + Virial Coefficient : -0.1236198413E+01 orbital energies: -0.3049429E+00 ( -8.298eV) -0.3788136E+00 ( -10.308eV) - -0.5373966E+00 ( -14.623eV) + -0.5373965E+00 ( -14.623eV) -0.1018332E+01 ( -27.710eV) Total PSPW energy : -0.1719700761E+02 @@ -2715,7 +2722,7 @@ Time spent doing total step percent spin up ( 0.0000, 0.0189, 0.0000 ) spin down ( 0.0000, 0.0189, 0.0000 ) total ( 0.0000, 0.0189, 0.0000 ) -ionic ( 0.0000, 0.1106, 0.0000 ) +ionic ( 0.0000, 0.1106, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2732,49 +2739,49 @@ mu = ( -0.0000, 0.7337, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.159869E+01 - main loop : 0.148519E+02 - epilogue : 0.104365E+00 - total : 0.165550E+02 - cputime/step: 0.550071E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.141957E+01 + main loop : 0.193614E+02 + epilogue : 0.777890E-01 + total : 0.208588E+02 + cputime/step: 0.717090E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.165570E+02 0.613224E+00 100.0 % - i/o time : 0.239333E+00 0.886419E-02 1.4 % - FFTs : 0.253013E+01 0.937085E-01 15.3 % - dot products : 0.102043E+00 0.377936E-02 0.6 % - geodesic : 0.113163E+00 0.419122E-02 0.7 % - ffm_dgemm : 0.112950E-01 0.418334E-03 0.1 % - fmf_dgemm : 0.936399E-01 0.346814E-02 0.6 % - mmm_dgemm : 0.210000E-03 0.777778E-05 0.0 % - m_diagonalize : 0.363989E-03 0.134811E-04 0.0 % - exchange correlation : 0.435245E+01 0.161202E+00 26.3 % - local pseudopotentials : 0.307300E-02 0.113815E-03 0.0 % - non-local pseudopotentials : 0.108625E+00 0.402315E-02 0.7 % - hartree potentials : 0.204384E+00 0.756976E-02 1.2 % - ion-ion interaction : 0.493000E-02 0.182593E-03 0.0 % - structure factors : 0.186659E-01 0.691330E-03 0.1 % - phase factors : 0.120000E-04 0.444444E-06 0.0 % - masking and packing : 0.130839E+01 0.484589E-01 7.9 % - queue fft : 0.744686E+01 0.275809E+00 45.0 % - queue fft (serial) : 0.258998E+01 0.959251E-01 15.6 % - queue fft (message passing): 0.455155E+01 0.168576E+00 27.5 % - HFX potential : 0.736252E+01 0.272686E+00 44.5 % - non-local psp FFM : 0.508030E-01 0.188159E-02 0.3 % - non-local psp FMF : 0.393110E-01 0.145596E-02 0.2 % - non-local psp FFM A : 0.156069E-01 0.578035E-03 0.1 % - non-local psp FFM B : 0.173830E-01 0.643815E-03 0.1 % + total time : 0.208608E+02 0.772622E+00 100.0 % + i/o time : 0.170718E+00 0.632289E-02 0.8 % + FFTs : 0.427000E+01 0.158148E+00 20.5 % + dot products : 0.778427E-01 0.288306E-02 0.4 % + geodesic : 0.638620E-01 0.236526E-02 0.3 % + ffm_dgemm : 0.108620E-01 0.402297E-03 0.1 % + fmf_dgemm : 0.422928E-01 0.156640E-02 0.2 % + mmm_dgemm : 0.259000E-03 0.959259E-05 0.0 % + m_diagonalize : 0.314991E-03 0.116663E-04 0.0 % + exchange correlation : 0.550653E+01 0.203946E+00 26.4 % + local pseudopotentials : 0.208600E-02 0.772593E-04 0.0 % + non-local pseudopotentials : 0.707090E-01 0.261885E-02 0.3 % + hartree potentials : 0.126632E+00 0.469006E-02 0.6 % + ion-ion interaction : 0.396000E-02 0.146667E-03 0.0 % + structure factors : 0.162769E-01 0.602848E-03 0.1 % + phase factors : 0.799900E-05 0.296259E-06 0.0 % + masking and packing : 0.893493E+00 0.330923E-01 4.3 % + queue fft : 0.112239E+02 0.415699E+00 53.8 % + queue fft (serial) : 0.783287E+01 0.290106E+00 37.5 % + queue fft (message passing): 0.318563E+01 0.117986E+00 15.3 % + HFX potential : 0.940616E+01 0.348376E+00 45.1 % + non-local psp FFM : 0.439870E-01 0.162915E-02 0.2 % + non-local psp FMF : 0.120300E-01 0.445556E-03 0.1 % + non-local psp FFM A : 0.124249E-01 0.460183E-03 0.1 % + non-local psp FFM B : 0.189850E-01 0.703148E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:02:16 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:21:58 2022 <<< Line search: - step= 1.00 grad=-7.0D-07 hess= 1.8D-07 energy= -17.197008 mode=downhill - new step= 1.90 predicted energy= -17.197008 + step= 1.00 grad=-7.0D-07 hess= 1.9D-07 energy= -17.197008 mode=downhill + new step= 1.89 predicted energy= -17.197008 -------- Step 3 @@ -2788,9 +2795,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000001 -0.08114886 -0.00000000 - 2 H 1.0000 -0.74592559 0.47882443 0.00000000 - 3 H 1.0000 0.74592559 0.47882443 0.00000000 + 1 O 8.0000 0.00000000 -0.08115568 0.00000000 + 2 H 1.0000 -0.74592382 0.47882784 -0.00000000 + 3 H 1.0000 0.74592382 0.47882784 -0.00000000 Atomic Mass ----------- @@ -2799,13 +2806,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4322428448 + Effective nuclear repulsion energy (a.u.) 9.4321977413 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000813 0.5829010557 0.0000000000 + 0.0000000656 0.5828109076 -0.0000000000 **************************************************** * * @@ -2822,14 +2829,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:02:16 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:21:58 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2903,13 +2910,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:02:18 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:21:59 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719700733E+02 -0.38802E-07 0.32218E-05 - 20 -0.1719700736E+02 -0.27123E-07 0.40701E-09 + 10 -0.1719700734E+02 -0.38050E-07 0.31353E-05 + 20 -0.1719700736E+02 -0.26613E-07 0.40032E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:02:33 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:22:19 2022 <<< == Summary Of Results == @@ -2917,25 +2924,25 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719700736E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4479298966E+01 ( -0.11198E+01/electron) - hartree energy : 0.1709626671E+02 ( 0.42741E+01/electron) - exc-corr energy : -0.3490797737E+01 ( -0.87270E+00/electron) - HF exchange energy : -0.7697996594E+00 ( -0.19245E+00/electron) - ion-ion energy : 0.2635069173E+01 ( 0.87836E+00/ion) + total orbital energy: -0.4479289469E+01 ( -0.11198E+01/electron) + hartree energy : 0.1709624044E+02 ( 0.42741E+01/electron) + exc-corr energy : -0.3490794321E+01 ( -0.87270E+00/electron) + HF exchange energy : -0.7697984336E+00 ( -0.19245E+00/electron) + ion-ion energy : 0.2635035642E+01 ( 0.87835E+00/ion) - kinetic (planewave) : 0.1244643788E+02 ( 0.31116E+01/electron) - V_local (planewave) : -0.4385601037E+02 ( -0.10964E+02/electron) - V_nl (planewave) : -0.1258173342E+01 ( -0.31454E+00/electron) - V_Coul (planewave) : 0.3419253341E+02 ( 0.85481E+01/electron) - V_xc. (planewave) : -0.4464487223E+01 ( -0.11161E+01/electron) - K.S. HFX energy : -0.1539599319E+01 ( -0.38490E+00/electron) - Virial Coefficient : -0.1236188030E+01 + kinetic (planewave) : 0.1244641554E+02 ( 0.31116E+01/electron) + V_local (planewave) : -0.4385594280E+02 ( -0.10964E+02/electron) + V_nl (planewave) : -0.1258163435E+01 ( -0.31454E+00/electron) + V_Coul (planewave) : 0.3419248088E+02 ( 0.85481E+01/electron) + V_xc. (planewave) : -0.4464482792E+01 ( -0.11161E+01/electron) + K.S. HFX energy : -0.1539596867E+01 ( -0.38490E+00/electron) + Virial Coefficient : -0.1236187888E+01 orbital energies: - -0.3049416E+00 ( -8.298eV) - -0.3786558E+00 ( -10.304eV) - -0.5376807E+00 ( -14.631eV) - -0.1018371E+01 ( -27.712eV) + -0.3049412E+00 ( -8.298eV) + -0.3786573E+00 ( -10.304eV) + -0.5376763E+00 ( -14.631eV) + -0.1018370E+01 ( -27.711eV) Total PSPW energy : -0.1719700736E+02 @@ -2952,7 +2959,7 @@ Time spent doing total step percent spin up ( 0.0000, 0.0195, 0.0000 ) spin down ( 0.0000, 0.0195, 0.0000 ) total ( 0.0000, 0.0195, 0.0000 ) -ionic ( 0.0000, 0.1112, 0.0000 ) +ionic ( 0.0000, 0.1112, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2966,14 +2973,14 @@ Translation force removed: ( -0.00000 -0.00025 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 -0.000129 0.000000 ) - 2 H ( -0.000071 0.000514 -0.000000 ) - 3 H ( 0.000071 0.000514 -0.000000 ) - C.O.M. ( -0.000000 -0.000000 -0.000000 ) + 1 O ( -0.000000 -0.000126 0.000000 ) + 2 H ( -0.000069 0.000504 -0.000000 ) + 3 H ( 0.000069 0.000504 -0.000000 ) + C.O.M. ( -0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.745407E-03 - |F|/nion = 0.248469E-03 - max|Fatom|= 0.519184E-03 ( 0.027eV/Angstrom) + |F| = 0.730909E-03 + |F|/nion = 0.243636E-03 + max|Fatom|= 0.509081E-03 ( 0.026eV/Angstrom) @@ -2986,50 +2993,50 @@ Translation force removed: ( -0.00000 -0.00025 0.00000) == Timing == cputime in seconds - prologue : 0.158233E+01 - main loop : 0.149928E+02 - epilogue : 0.884290E-01 - total : 0.166636E+02 - cputime/step: 0.555290E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.143597E+01 + main loop : 0.193712E+02 + epilogue : 0.776950E-01 + total : 0.208848E+02 + cputime/step: 0.717451E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.166663E+02 0.617271E+00 100.0 % - i/o time : 0.191971E+00 0.711004E-02 1.2 % - FFTs : 0.252786E+01 0.936243E-01 15.2 % - dot products : 0.101619E+00 0.376365E-02 0.6 % - geodesic : 0.110717E+00 0.410063E-02 0.7 % - ffm_dgemm : 0.109080E-01 0.404001E-03 0.1 % - fmf_dgemm : 0.907279E-01 0.336029E-02 0.5 % - mmm_dgemm : 0.207999E-03 0.770367E-05 0.0 % - m_diagonalize : 0.321989E-03 0.119255E-04 0.0 % - exchange correlation : 0.433955E+01 0.160724E+00 26.0 % - local pseudopotentials : 0.760200E-02 0.281556E-03 0.0 % - non-local pseudopotentials : 0.107465E+00 0.398019E-02 0.6 % - hartree potentials : 0.200980E+00 0.744369E-02 1.2 % - ion-ion interaction : 0.143740E-01 0.532370E-03 0.1 % - structure factors : 0.230969E-01 0.855440E-03 0.1 % - phase factors : 0.100000E-04 0.370370E-06 0.0 % - masking and packing : 0.131251E+01 0.486115E-01 7.9 % - queue fft : 0.754813E+01 0.279560E+00 45.3 % - queue fft (serial) : 0.259249E+01 0.960182E-01 15.6 % - queue fft (message passing): 0.463853E+01 0.171797E+00 27.8 % - HFX potential : 0.745169E+01 0.275988E+00 44.7 % - non-local psp FFM : 0.475450E-01 0.176093E-02 0.3 % - non-local psp FMF : 0.367700E-01 0.136185E-02 0.2 % - non-local psp FFM A : 0.143489E-01 0.531442E-03 0.1 % - non-local psp FFM B : 0.160820E-01 0.595630E-03 0.1 % + total time : 0.208868E+02 0.773587E+00 100.0 % + i/o time : 0.179071E+00 0.663226E-02 0.9 % + FFTs : 0.427959E+01 0.158503E+00 20.5 % + dot products : 0.819597E-01 0.303554E-02 0.4 % + geodesic : 0.638680E-01 0.236548E-02 0.3 % + ffm_dgemm : 0.109310E-01 0.404853E-03 0.1 % + fmf_dgemm : 0.419289E-01 0.155292E-02 0.2 % + mmm_dgemm : 0.261000E-03 0.966667E-05 0.0 % + m_diagonalize : 0.301990E-03 0.111848E-04 0.0 % + exchange correlation : 0.551203E+01 0.204149E+00 26.4 % + local pseudopotentials : 0.485000E-02 0.179630E-03 0.0 % + non-local pseudopotentials : 0.737400E-01 0.273111E-02 0.4 % + hartree potentials : 0.126565E+00 0.468758E-02 0.6 % + ion-ion interaction : 0.704300E-02 0.260852E-03 0.0 % + structure factors : 0.184849E-01 0.684626E-03 0.1 % + phase factors : 0.899900E-05 0.333296E-06 0.0 % + masking and packing : 0.893539E+00 0.330941E-01 4.3 % + queue fft : 0.112175E+02 0.415463E+00 53.7 % + queue fft (serial) : 0.783051E+01 0.290019E+00 37.5 % + queue fft (message passing): 0.318201E+01 0.117852E+00 15.2 % + HFX potential : 0.938578E+01 0.347621E+00 44.9 % + non-local psp FFM : 0.431440E-01 0.159793E-02 0.2 % + non-local psp FMF : 0.117770E-01 0.436185E-03 0.1 % + non-local psp FFM A : 0.122489E-01 0.453664E-03 0.1 % + non-local psp FFM B : 0.188400E-01 0.697778E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:02:33 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:22:19 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -17.19700736 -2.6D-07 0.00051 0.00025 0.00097 0.00204 284.5 +@ 3 -17.19700736 -2.7D-07 0.00050 0.00024 0.00097 0.00203 429.6 ok ok **************************************************** @@ -3047,14 +3054,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:02:33 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:22:19 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3128,13 +3135,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:02:34 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:22:20 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719700765E+02 -0.21980E-07 0.32063E-05 - 20 -0.1719700766E+02 -0.14393E-07 0.16530E-09 + 10 -0.1719700765E+02 -0.21314E-07 0.31064E-05 + 20 -0.1719700766E+02 -0.13961E-07 0.16020E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:02:49 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:22:39 2022 <<< == Summary Of Results == @@ -3142,24 +3149,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719700766E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4478782794E+01 ( -0.11197E+01/electron) - hartree energy : 0.1709493884E+02 ( 0.42737E+01/electron) - exc-corr energy : -0.3490630349E+01 ( -0.87266E+00/electron) - HF exchange energy : -0.7697388576E+00 ( -0.19243E+00/electron) - ion-ion energy : 0.2633335279E+01 ( 0.87778E+00/ion) + total orbital energy: -0.4478784196E+01 ( -0.11197E+01/electron) + hartree energy : 0.1709493991E+02 ( 0.42737E+01/electron) + exc-corr energy : -0.3490630438E+01 ( -0.87266E+00/electron) + HF exchange energy : -0.7697389002E+00 ( -0.19243E+00/electron) + ion-ion energy : 0.2633337683E+01 ( 0.87778E+00/ion) - kinetic (planewave) : 0.1244519781E+02 ( 0.31113E+01/electron) - V_local (planewave) : -0.4385258916E+02 ( -0.10963E+02/electron) - V_nl (planewave) : -0.1257521224E+01 ( -0.31438E+00/electron) - V_Coul (planewave) : 0.3418987768E+02 ( 0.85475E+01/electron) - V_xc. (planewave) : -0.4464270180E+01 ( -0.11161E+01/electron) - K.S. HFX energy : -0.1539477715E+01 ( -0.38487E+00/electron) - Virial Coefficient : -0.1236179860E+01 + kinetic (planewave) : 0.1244519923E+02 ( 0.31113E+01/electron) + V_local (planewave) : -0.4385259263E+02 ( -0.10963E+02/electron) + V_nl (planewave) : -0.1257522522E+01 ( -0.31438E+00/electron) + V_Coul (planewave) : 0.3418987982E+02 ( 0.85475E+01/electron) + V_xc. (planewave) : -0.4464270293E+01 ( -0.11161E+01/electron) + K.S. HFX energy : -0.1539477800E+01 ( -0.38487E+00/electron) + Virial Coefficient : -0.1236179939E+01 orbital energies: - -0.3049228E+00 ( -8.297eV) - -0.3787873E+00 ( -10.307eV) - -0.5373767E+00 ( -14.623eV) + -0.3049229E+00 ( -8.297eV) + -0.3787871E+00 ( -10.307eV) + -0.5373773E+00 ( -14.623eV) -0.1018305E+01 ( -27.710eV) Total PSPW energy : -0.1719700766E+02 @@ -3177,7 +3184,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0190, 0.0000 ) spin down ( -0.0000, 0.0190, 0.0000 ) total ( -0.0000, 0.0190, 0.0000 ) -ionic ( -0.0000, 0.1106, 0.0000 ) +ionic ( -0.0000, 0.1106, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3194,49 +3201,49 @@ mu = ( -0.0000, 0.7330, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.154590E+01 - main loop : 0.147646E+02 - epilogue : 0.971690E-01 - total : 0.164077E+02 - cputime/step: 0.546838E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.142008E+01 + main loop : 0.193405E+02 + epilogue : 0.775030E-01 + total : 0.208381E+02 + cputime/step: 0.716315E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.164098E+02 0.607772E+00 100.0 % - i/o time : 0.197870E+00 0.732852E-02 1.2 % - FFTs : 0.259303E+01 0.960383E-01 15.8 % - dot products : 0.100529E+00 0.372329E-02 0.6 % - geodesic : 0.110572E+00 0.409526E-02 0.7 % - ffm_dgemm : 0.106690E-01 0.395149E-03 0.1 % - fmf_dgemm : 0.904869E-01 0.335137E-02 0.6 % - mmm_dgemm : 0.210999E-03 0.781478E-05 0.0 % - m_diagonalize : 0.308990E-03 0.114441E-04 0.0 % - exchange correlation : 0.439839E+01 0.162904E+00 26.8 % - local pseudopotentials : 0.274400E-02 0.101630E-03 0.0 % - non-local pseudopotentials : 0.104957E+00 0.388730E-02 0.6 % - hartree potentials : 0.195137E+00 0.722728E-02 1.2 % - ion-ion interaction : 0.739200E-02 0.273778E-03 0.0 % - structure factors : 0.192399E-01 0.712589E-03 0.1 % - phase factors : 0.900000E-05 0.333333E-06 0.0 % - masking and packing : 0.129083E+01 0.478084E-01 7.9 % - queue fft : 0.733280E+01 0.271585E+00 44.7 % - queue fft (serial) : 0.252929E+01 0.936775E-01 15.4 % - queue fft (message passing): 0.450494E+01 0.166850E+00 27.5 % - HFX potential : 0.718701E+01 0.266185E+00 43.8 % - non-local psp FFM : 0.488820E-01 0.181045E-02 0.3 % - non-local psp FMF : 0.377570E-01 0.139841E-02 0.2 % - non-local psp FFM A : 0.151119E-01 0.559702E-03 0.1 % - non-local psp FFM B : 0.177710E-01 0.658185E-03 0.1 % + total time : 0.208401E+02 0.771855E+00 100.0 % + i/o time : 0.171826E+00 0.636393E-02 0.8 % + FFTs : 0.427157E+01 0.158206E+00 20.5 % + dot products : 0.760738E-01 0.281755E-02 0.4 % + geodesic : 0.631070E-01 0.233730E-02 0.3 % + ffm_dgemm : 0.106820E-01 0.395631E-03 0.1 % + fmf_dgemm : 0.418878E-01 0.155140E-02 0.2 % + mmm_dgemm : 0.246000E-03 0.911111E-05 0.0 % + m_diagonalize : 0.300990E-03 0.111478E-04 0.0 % + exchange correlation : 0.550074E+01 0.203731E+00 26.4 % + local pseudopotentials : 0.206000E-02 0.762963E-04 0.0 % + non-local pseudopotentials : 0.680590E-01 0.252070E-02 0.3 % + hartree potentials : 0.125733E+00 0.465676E-02 0.6 % + ion-ion interaction : 0.393600E-02 0.145778E-03 0.0 % + structure factors : 0.157299E-01 0.582589E-03 0.1 % + phase factors : 0.999900E-05 0.370333E-06 0.0 % + masking and packing : 0.896170E+00 0.331915E-01 4.3 % + queue fft : 0.112059E+02 0.415034E+00 53.8 % + queue fft (serial) : 0.781862E+01 0.289579E+00 37.5 % + queue fft (message passing): 0.318143E+01 0.117831E+00 15.3 % + HFX potential : 0.938732E+01 0.347679E+00 45.0 % + non-local psp FFM : 0.423900E-01 0.157000E-02 0.2 % + non-local psp FMF : 0.115050E-01 0.426111E-03 0.1 % + non-local psp FFM A : 0.120749E-01 0.447220E-03 0.1 % + non-local psp FFM B : 0.186230E-01 0.689741E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:02:49 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:22:40 2022 <<< Line search: - step= 1.00 grad=-5.4D-07 hess= 2.3D-07 energy= -17.197008 mode=downhill - new step= 1.16 predicted energy= -17.197008 + step= 1.00 grad=-5.3D-07 hess= 2.2D-07 energy= -17.197008 mode=downhill + new step= 1.17 predicted energy= -17.197008 -------- Step 4 @@ -3250,9 +3257,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08173037 -0.00000000 - 2 H 1.0000 -0.74563858 0.47911518 0.00000000 - 3 H 1.0000 0.74563858 0.47911519 0.00000000 + 1 O 8.0000 -0.00000000 -0.08173391 0.00000000 + 2 H 1.0000 -0.74563675 0.47911695 -0.00000000 + 3 H 1.0000 0.74563675 0.47911695 -0.00000000 Atomic Mass ----------- @@ -3261,13 +3268,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4295136281 + Effective nuclear repulsion energy (a.u.) 9.4294977165 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000254 0.5752087988 0.0000000000 + -0.0000000215 0.5751620094 -0.0000000000 **************************************************** * * @@ -3284,14 +3291,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:02:49 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:22:40 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3365,40 +3372,40 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:02:51 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:22:41 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719700761E+02 -0.53466E-07 0.70447E-07 + 10 -0.1719700760E+02 -0.59321E-07 0.78698E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:02:55 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:22:47 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1719700761E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4478679066E+01 ( -0.11197E+01/electron) - hartree energy : 0.1709475439E+02 ( 0.42737E+01/electron) - exc-corr energy : -0.3490612069E+01 ( -0.87265E+00/electron) - HF exchange energy : -0.7697314105E+00 ( -0.19243E+00/electron) - ion-ion energy : 0.2633060700E+01 ( 0.87769E+00/ion) + total energy : -0.1719700760E+02 ( -0.57323E+01/ion) + total orbital energy: -0.4478674863E+01 ( -0.11197E+01/electron) + hartree energy : 0.1709474632E+02 ( 0.42737E+01/electron) + exc-corr energy : -0.3490611318E+01 ( -0.87265E+00/electron) + HF exchange energy : -0.7697310955E+00 ( -0.19243E+00/electron) + ion-ion energy : 0.2633049009E+01 ( 0.87768E+00/ion) - kinetic (planewave) : 0.1244503778E+02 ( 0.31113E+01/electron) - V_local (planewave) : -0.4385209732E+02 ( -0.10963E+02/electron) - V_nl (planewave) : -0.1257419682E+01 ( -0.31435E+00/electron) - V_Coul (planewave) : 0.3418950877E+02 ( 0.85474E+01/electron) - V_xc. (planewave) : -0.4464245803E+01 ( -0.11161E+01/electron) - K.S. HFX energy : -0.1539462821E+01 ( -0.38487E+00/electron) - Virial Coefficient : -0.1236175759E+01 + kinetic (planewave) : 0.1244503134E+02 ( 0.31113E+01/electron) + V_local (planewave) : -0.4385207648E+02 ( -0.10963E+02/electron) + V_nl (planewave) : -0.1257415372E+01 ( -0.31435E+00/electron) + V_Coul (planewave) : 0.3418949264E+02 ( 0.85474E+01/electron) + V_xc. (planewave) : -0.4464244794E+01 ( -0.11161E+01/electron) + K.S. HFX energy : -0.1539462191E+01 ( -0.38487E+00/electron) + Virial Coefficient : -0.1236175594E+01 orbital energies: - -0.3049210E+00 ( -8.297eV) - -0.3788230E+00 ( -10.308eV) - -0.5373162E+00 ( -14.621eV) - -0.1018279E+01 ( -27.709eV) + -0.3049209E+00 ( -8.297eV) + -0.3788248E+00 ( -10.308eV) + -0.5373135E+00 ( -14.621eV) + -0.1018278E+01 ( -27.709eV) - Total PSPW energy : -0.1719700761E+02 + Total PSPW energy : -0.1719700760E+02 === Spin Contamination === @@ -3413,28 +3420,28 @@ Time spent doing total step percent spin up ( -0.0000, 0.0189, 0.0000 ) spin down ( -0.0000, 0.0189, 0.0000 ) total ( -0.0000, 0.0189, 0.0000 ) -ionic ( -0.0000, 0.1105, 0.0000 ) +ionic ( -0.0000, 0.1105, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.0000, 0.7327, -0.0000 ) au -|mu| = 0.7327 au, 1.8623 Debye +|mu| = 0.7327 au, 1.8622 Debye -Translation force removed: ( 0.00000 0.00072 0.00000) +Translation force removed: ( 0.00000 0.00075 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.000167 0.000000 ) - 2 H ( 0.000018 -0.000667 -0.000000 ) - 3 H ( -0.000018 -0.000667 -0.000000 ) - C.O.M. ( 0.000000 -0.000000 -0.000000 ) + 1 O ( 0.000000 0.000176 0.000000 ) + 2 H ( 0.000021 -0.000702 -0.000000 ) + 3 H ( -0.000021 -0.000702 -0.000000 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.958703E-03 - |F|/nion = 0.319568E-03 - max|Fatom|= 0.667559E-03 ( 0.034eV/Angstrom) + |F| = 0.100887E-02 + |F|/nion = 0.336289E-03 + max|Fatom|= 0.702489E-03 ( 0.036eV/Angstrom) @@ -3447,50 +3454,50 @@ Translation force removed: ( 0.00000 0.00072 0.00000) == Timing == cputime in seconds - prologue : 0.162854E+01 - main loop : 0.465140E+01 - epilogue : 0.841830E-01 - total : 0.636413E+01 - cputime/step: 0.581425E+00 ( 8 evalulations, 3 linesearches) + prologue : 0.142244E+01 + main loop : 0.591538E+01 + epilogue : 0.827030E-01 + total : 0.742052E+01 + cputime/step: 0.739422E+00 ( 8 evalulations, 3 linesearches) Time spent doing total step percent - total time : 0.636627E+01 0.795784E+00 100.0 % - i/o time : 0.210304E+00 0.262880E-01 3.3 % - FFTs : 0.782910E+00 0.978637E-01 12.3 % - dot products : 0.350899E-01 0.438623E-02 0.6 % - geodesic : 0.276170E-01 0.345212E-02 0.4 % - ffm_dgemm : 0.276701E-02 0.345876E-03 0.0 % - fmf_dgemm : 0.231150E-01 0.288937E-02 0.4 % - mmm_dgemm : 0.540000E-04 0.675000E-05 0.0 % - m_diagonalize : 0.969960E-04 0.121245E-04 0.0 % - exchange correlation : 0.132572E+01 0.165715E+00 20.8 % - local pseudopotentials : 0.838500E-02 0.104812E-02 0.1 % - non-local pseudopotentials : 0.365440E-01 0.456800E-02 0.6 % - hartree potentials : 0.671069E-01 0.838836E-02 1.1 % - ion-ion interaction : 0.568600E-02 0.710750E-03 0.1 % - structure factors : 0.103530E-01 0.129412E-02 0.2 % - phase factors : 0.140000E-04 0.175000E-05 0.0 % - masking and packing : 0.445438E+00 0.556797E-01 7.0 % - queue fft : 0.235686E+01 0.294608E+00 37.0 % - queue fft (serial) : 0.791801E+00 0.989751E-01 12.4 % - queue fft (message passing): 0.146407E+01 0.183009E+00 23.0 % - HFX potential : 0.232857E+01 0.291071E+00 36.6 % - non-local psp FFM : 0.141510E-01 0.176888E-02 0.2 % - non-local psp FMF : 0.118230E-01 0.147787E-02 0.2 % - non-local psp FFM A : 0.437998E-02 0.547498E-03 0.1 % - non-local psp FFM B : 0.483000E-02 0.603750E-03 0.1 % + total time : 0.742249E+01 0.927812E+00 100.0 % + i/o time : 0.175429E+00 0.219286E-01 2.4 % + FFTs : 0.130660E+01 0.163325E+00 17.6 % + dot products : 0.282429E-01 0.353036E-02 0.4 % + geodesic : 0.167940E-01 0.209925E-02 0.2 % + ffm_dgemm : 0.312101E-02 0.390126E-03 0.0 % + fmf_dgemm : 0.112230E-01 0.140287E-02 0.2 % + mmm_dgemm : 0.650000E-04 0.812500E-05 0.0 % + m_diagonalize : 0.999980E-04 0.124998E-04 0.0 % + exchange correlation : 0.166414E+01 0.208017E+00 22.4 % + local pseudopotentials : 0.519600E-02 0.649500E-03 0.1 % + non-local pseudopotentials : 0.276520E-01 0.345650E-02 0.4 % + hartree potentials : 0.420649E-01 0.525811E-02 0.6 % + ion-ion interaction : 0.585500E-02 0.731875E-03 0.1 % + structure factors : 0.883896E-02 0.110487E-02 0.1 % + phase factors : 0.799900E-05 0.999875E-06 0.0 % + masking and packing : 0.290577E+00 0.363221E-01 3.9 % + queue fft : 0.339271E+01 0.424088E+00 45.7 % + queue fft (serial) : 0.233565E+01 0.291956E+00 31.5 % + queue fft (message passing): 0.992529E+00 0.124066E+00 13.4 % + HFX potential : 0.284448E+01 0.355560E+00 38.3 % + non-local psp FFM : 0.144690E-01 0.180863E-02 0.2 % + non-local psp FMF : 0.387000E-02 0.483750E-03 0.1 % + non-local psp FFM A : 0.401198E-02 0.501498E-03 0.1 % + non-local psp FFM B : 0.601800E-02 0.752250E-03 0.1 % == HFX Counters == HFX Evalulations = 8 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:02:56 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:22:47 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -17.19700761 -2.5D-07 0.00067 0.00032 0.00052 0.00110 307.3 +@ 4 -17.19700760 -2.4D-07 0.00070 0.00034 0.00051 0.00109 457.8 ok ok **************************************************** @@ -3508,14 +3515,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:02:56 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:22:47 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3589,13 +3596,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:02:57 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:22:48 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719700760E+02 -0.82996E-08 0.14435E-05 - 20 -0.1719700761E+02 -0.55851E-08 0.85129E-10 + 10 -0.1719700760E+02 -0.86117E-08 0.15033E-05 + 20 -0.1719700761E+02 -0.58008E-08 0.88616E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:03:12 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:23:09 2022 <<< == Summary Of Results == @@ -3603,24 +3610,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719700761E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4478947966E+01 ( -0.11197E+01/electron) - hartree energy : 0.1709541834E+02 ( 0.42739E+01/electron) - exc-corr energy : -0.3490688069E+01 ( -0.87267E+00/electron) - HF exchange energy : -0.7697605251E+00 ( -0.19244E+00/electron) - ion-ion energy : 0.2633941213E+01 ( 0.87798E+00/ion) + total orbital energy: -0.4478951906E+01 ( -0.11197E+01/electron) + hartree energy : 0.1709542931E+02 ( 0.42739E+01/electron) + exc-corr energy : -0.3490689469E+01 ( -0.87267E+00/electron) + HF exchange energy : -0.7697610324E+00 ( -0.19244E+00/electron) + ion-ion energy : 0.2633955205E+01 ( 0.87799E+00/ion) - kinetic (planewave) : 0.1244567070E+02 ( 0.31114E+01/electron) - V_local (planewave) : -0.4385378757E+02 ( -0.10963E+02/electron) - V_nl (planewave) : -0.1257801689E+01 ( -0.31445E+00/electron) - V_Coul (planewave) : 0.3419083667E+02 ( 0.85477E+01/electron) - V_xc. (planewave) : -0.4464345023E+01 ( -0.11161E+01/electron) - K.S. HFX energy : -0.1539521050E+01 ( -0.38488E+00/electron) - Virial Coefficient : -0.1236180676E+01 + kinetic (planewave) : 0.1244568068E+02 ( 0.31114E+01/electron) + V_local (planewave) : -0.4385381562E+02 ( -0.10963E+02/electron) + V_nl (planewave) : -0.1257806679E+01 ( -0.31445E+00/electron) + V_Coul (planewave) : 0.3419085862E+02 ( 0.85477E+01/electron) + V_xc. (planewave) : -0.4464346838E+01 ( -0.11161E+01/electron) + K.S. HFX energy : -0.1539522065E+01 ( -0.38488E+00/electron) + Virial Coefficient : -0.1236180721E+01 orbital energies: - -0.3049262E+00 ( -8.298eV) - -0.3787017E+00 ( -10.305eV) - -0.5375285E+00 ( -14.627eV) + -0.3049263E+00 ( -8.298eV) + -0.3787007E+00 ( -10.305eV) + -0.5375308E+00 ( -14.627eV) -0.1018318E+01 ( -27.710eV) Total PSPW energy : -0.1719700761E+02 @@ -3638,7 +3645,7 @@ Time spent doing total step percent spin up ( 0.0000, 0.0193, 0.0000 ) spin down ( 0.0000, 0.0193, 0.0000 ) total ( 0.0000, 0.0193, 0.0000 ) -ionic ( 0.0000, 0.1109, 0.0000 ) +ionic ( 0.0000, 0.1109, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3655,48 +3662,48 @@ mu = ( -0.0000, 0.7332, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.167039E+01 - main loop : 0.151661E+02 - epilogue : 0.875380E-01 - total : 0.169241E+02 - cputime/step: 0.561709E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.145797E+01 + main loop : 0.206960E+02 + epilogue : 0.862530E-01 + total : 0.222402E+02 + cputime/step: 0.766517E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.169261E+02 0.626893E+00 100.0 % - i/o time : 0.238095E+00 0.881833E-02 1.4 % - FFTs : 0.268618E+01 0.994883E-01 15.9 % - dot products : 0.118609E+00 0.439292E-02 0.7 % - geodesic : 0.135250E+00 0.500926E-02 0.8 % - ffm_dgemm : 0.144190E-01 0.534038E-03 0.1 % - fmf_dgemm : 0.102145E+00 0.378314E-02 0.6 % - mmm_dgemm : 0.235000E-03 0.870370E-05 0.0 % - m_diagonalize : 0.331990E-03 0.122959E-04 0.0 % - exchange correlation : 0.450976E+01 0.167028E+00 26.6 % - local pseudopotentials : 0.324000E-02 0.120000E-03 0.0 % - non-local pseudopotentials : 0.109220E+00 0.404519E-02 0.6 % - hartree potentials : 0.204625E+00 0.757869E-02 1.2 % - ion-ion interaction : 0.436100E-02 0.161519E-03 0.0 % - structure factors : 0.182859E-01 0.677256E-03 0.1 % - phase factors : 0.100000E-04 0.370370E-06 0.0 % - masking and packing : 0.132307E+01 0.490028E-01 7.8 % - queue fft : 0.746862E+01 0.276615E+00 44.1 % - queue fft (serial) : 0.257539E+01 0.953847E-01 15.2 % - queue fft (message passing): 0.458621E+01 0.169860E+00 27.1 % - HFX potential : 0.727509E+01 0.269448E+00 43.0 % - non-local psp FFM : 0.525360E-01 0.194578E-02 0.3 % - non-local psp FMF : 0.379050E-01 0.140389E-02 0.2 % - non-local psp FFM A : 0.152159E-01 0.563553E-03 0.1 % - non-local psp FFM B : 0.177420E-01 0.657112E-03 0.1 % + total time : 0.222423E+02 0.823788E+00 100.0 % + i/o time : 0.192698E+00 0.713696E-02 0.9 % + FFTs : 0.454473E+01 0.168323E+00 20.4 % + dot products : 0.875858E-01 0.324392E-02 0.4 % + geodesic : 0.709470E-01 0.262767E-02 0.3 % + ffm_dgemm : 0.135110E-01 0.500408E-03 0.1 % + fmf_dgemm : 0.456469E-01 0.169062E-02 0.2 % + mmm_dgemm : 0.275998E-03 0.102221E-04 0.0 % + m_diagonalize : 0.345990E-03 0.128144E-04 0.0 % + exchange correlation : 0.582368E+01 0.215692E+00 26.2 % + local pseudopotentials : 0.220500E-02 0.816667E-04 0.0 % + non-local pseudopotentials : 0.740550E-01 0.274278E-02 0.3 % + hartree potentials : 0.145341E+00 0.538299E-02 0.7 % + ion-ion interaction : 0.520700E-02 0.192852E-03 0.0 % + structure factors : 0.172759E-01 0.639848E-03 0.1 % + phase factors : 0.109990E-04 0.407370E-06 0.0 % + masking and packing : 0.102907E+01 0.381137E-01 4.6 % + queue fft : 0.119306E+02 0.441872E+00 53.6 % + queue fft (serial) : 0.808875E+01 0.299583E+00 36.4 % + queue fft (message passing): 0.361091E+01 0.133737E+00 16.2 % + HFX potential : 0.100363E+02 0.371716E+00 45.1 % + non-local psp FFM : 0.440700E-01 0.163222E-02 0.2 % + non-local psp FMF : 0.134210E-01 0.497074E-03 0.1 % + non-local psp FFM A : 0.124929E-01 0.462701E-03 0.1 % + non-local psp FFM B : 0.189290E-01 0.701074E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:03:13 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:23:09 2022 <<< Line search: - step= 1.00 grad=-5.3D-07 hess= 5.3D-07 energy= -17.197008 mode=accept + step= 1.00 grad=-5.7D-07 hess= 5.7D-07 energy= -17.197008 mode=accept new step= 1.00 predicted energy= -17.197008 -------- @@ -3711,9 +3718,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 -0.08138216 -0.00000000 - 2 H 1.0000 -0.74586177 0.47894108 0.00000000 - 3 H 1.0000 0.74586177 0.47894108 0.00000000 + 1 O 8.0000 0.00000000 -0.08137841 0.00000000 + 2 H 1.0000 -0.74586346 0.47893921 -0.00000000 + 3 H 1.0000 0.74586345 0.47893921 -0.00000000 Atomic Mass ----------- @@ -3722,13 +3729,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4307249287 + Effective nuclear repulsion energy (a.u.) 9.4307438939 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000094 0.5798149136 0.0000000000 + 0.0000000078 0.5798645253 -0.0000000000 **************************************************** * * @@ -3745,14 +3752,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 19:03:13 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:23:09 2022 <<< ================ input data ======================== input psi filename:./pspw_hse_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3826,12 +3833,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 19:03:14 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:23:11 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1719700761E+02 -0.20409E-08 0.24292E-11 + 10 -0.1719700761E+02 -0.21194E-08 0.24972E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 19:03:17 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:23:15 2022 <<< == Summary Of Results == @@ -3839,24 +3846,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1719700761E+02 ( -0.57323E+01/ion) - total orbital energy: -0.4478946912E+01 ( -0.11197E+01/electron) - hartree energy : 0.1709541955E+02 ( 0.42739E+01/electron) - exc-corr energy : -0.3490688327E+01 ( -0.87267E+00/electron) - HF exchange energy : -0.7697606068E+00 ( -0.19244E+00/electron) - ion-ion energy : 0.2633941213E+01 ( 0.87798E+00/ion) + total orbital energy: -0.4478950822E+01 ( -0.11197E+01/electron) + hartree energy : 0.1709543056E+02 ( 0.42739E+01/electron) + exc-corr energy : -0.3490689732E+01 ( -0.87267E+00/electron) + HF exchange energy : -0.7697611159E+00 ( -0.19244E+00/electron) + ion-ion energy : 0.2633955205E+01 ( 0.87799E+00/ion) - kinetic (planewave) : 0.1244567175E+02 ( 0.31114E+01/electron) - V_local (planewave) : -0.4385379022E+02 ( -0.10963E+02/electron) - V_nl (planewave) : -0.1257800978E+01 ( -0.31445E+00/electron) - V_Coul (planewave) : 0.3419083911E+02 ( 0.85477E+01/electron) - V_xc. (planewave) : -0.4464345361E+01 ( -0.11161E+01/electron) - K.S. HFX energy : -0.1539521214E+01 ( -0.38488E+00/electron) - Virial Coefficient : -0.1236180558E+01 + kinetic (planewave) : 0.1244568176E+02 ( 0.31114E+01/electron) + V_local (planewave) : -0.4385381833E+02 ( -0.10963E+02/electron) + V_nl (planewave) : -0.1257805956E+01 ( -0.31445E+00/electron) + V_Coul (planewave) : 0.3419086112E+02 ( 0.85477E+01/electron) + V_xc. (planewave) : -0.4464347183E+01 ( -0.11161E+01/electron) + K.S. HFX energy : -0.1539522232E+01 ( -0.38488E+00/electron) + Virial Coefficient : -0.1236180600E+01 orbital energies: - -0.3049260E+00 ( -8.298eV) - -0.3787015E+00 ( -10.305eV) - -0.5375284E+00 ( -14.627eV) + -0.3049262E+00 ( -8.298eV) + -0.3787005E+00 ( -10.305eV) + -0.5375307E+00 ( -14.627eV) -0.1018318E+01 ( -27.710eV) Total PSPW energy : -0.1719700761E+02 @@ -3874,7 +3881,7 @@ Time spent doing total step percent spin up ( 0.0000, 0.0193, 0.0000 ) spin down ( 0.0000, 0.0193, 0.0000 ) total ( 0.0000, 0.0193, 0.0000 ) -ionic ( 0.0000, 0.1109, 0.0000 ) +ionic ( 0.0000, 0.1109, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3883,19 +3890,19 @@ mu = ( -0.0000, 0.7332, -0.0000 ) au |mu| = 0.7332 au, 1.8635 Debye -Translation force removed: ( -0.00000 -0.00013 0.00000) +Translation force removed: ( -0.00000 -0.00014 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 -0.000071 0.000000 ) - 2 H ( -0.000011 0.000286 -0.000000 ) - 3 H ( 0.000011 0.000286 -0.000000 ) - C.O.M. ( -0.000000 -0.000000 0.000000 ) + 1 O ( -0.000000 -0.000073 0.000000 ) + 2 H ( -0.000012 0.000291 -0.000000 ) + 3 H ( 0.000012 0.000291 -0.000000 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.410711E-03 - |F|/nion = 0.136904E-03 - max|Fatom|= 0.285987E-03 ( 0.015eV/Angstrom) + |F| = 0.417564E-03 + |F|/nion = 0.139188E-03 + max|Fatom|= 0.290760E-03 ( 0.015eV/Angstrom) @@ -3908,50 +3915,50 @@ Translation force removed: ( -0.00000 -0.00013 0.00000) == Timing == cputime in seconds - prologue : 0.161166E+01 - main loop : 0.243698E+01 - epilogue : 0.827120E-01 - total : 0.413136E+01 - cputime/step: 0.487397E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.150063E+01 + main loop : 0.403311E+01 + epilogue : 0.820660E-01 + total : 0.561581E+01 + cputime/step: 0.806623E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.413351E+01 0.826701E+00 100.0 % - i/o time : 0.223947E+00 0.447894E-01 5.4 % - FFTs : 0.417109E+00 0.834218E-01 10.1 % - dot products : 0.183709E-01 0.367418E-02 0.4 % - geodesic : 0.901100E-02 0.180220E-02 0.2 % - ffm_dgemm : 0.816003E-03 0.163201E-03 0.0 % - fmf_dgemm : 0.809599E-02 0.161920E-02 0.2 % - mmm_dgemm : 0.200000E-04 0.400000E-05 0.0 % - m_diagonalize : 0.479990E-04 0.959980E-05 0.0 % - exchange correlation : 0.739332E+00 0.147866E+00 17.9 % - local pseudopotentials : 0.601900E-02 0.120380E-02 0.1 % - non-local pseudopotentials : 0.209450E-01 0.418900E-02 0.5 % - hartree potentials : 0.392759E-01 0.785518E-02 1.0 % - ion-ion interaction : 0.547200E-02 0.109440E-02 0.1 % - structure factors : 0.712398E-02 0.142480E-02 0.2 % - phase factors : 0.280000E-04 0.560000E-05 0.0 % - masking and packing : 0.231906E+00 0.463811E-01 5.6 % - queue fft : 0.117972E+01 0.235943E+00 28.5 % - queue fft (serial) : 0.421282E+00 0.842563E-01 10.2 % - queue fft (message passing): 0.711007E+00 0.142201E+00 17.2 % - HFX potential : 0.114756E+01 0.229512E+00 27.8 % - non-local psp FFM : 0.734900E-02 0.146980E-02 0.2 % - non-local psp FMF : 0.622400E-02 0.124480E-02 0.2 % - non-local psp FFM A : 0.244299E-02 0.488598E-03 0.1 % - non-local psp FFM B : 0.276200E-02 0.552400E-03 0.1 % + total time : 0.561818E+01 0.112364E+01 100.0 % + i/o time : 0.196070E+00 0.392140E-01 3.5 % + FFTs : 0.925425E+00 0.185085E+00 16.5 % + dot products : 0.188869E-01 0.377738E-02 0.3 % + geodesic : 0.605700E-02 0.121140E-02 0.1 % + ffm_dgemm : 0.121800E-02 0.243600E-03 0.0 % + fmf_dgemm : 0.427099E-02 0.854197E-03 0.1 % + mmm_dgemm : 0.290000E-04 0.580000E-05 0.0 % + m_diagonalize : 0.589980E-04 0.117996E-04 0.0 % + exchange correlation : 0.112288E+01 0.224576E+00 20.0 % + local pseudopotentials : 0.544800E-02 0.108960E-02 0.1 % + non-local pseudopotentials : 0.194530E-01 0.389060E-02 0.3 % + hartree potentials : 0.282609E-01 0.565219E-02 0.5 % + ion-ion interaction : 0.557300E-02 0.111460E-02 0.1 % + structure factors : 0.773598E-02 0.154720E-02 0.1 % + phase factors : 0.900000E-05 0.180000E-05 0.0 % + masking and packing : 0.209539E+00 0.419077E-01 3.7 % + queue fft : 0.227823E+01 0.455646E+00 40.6 % + queue fft (serial) : 0.156369E+01 0.312739E+00 27.8 % + queue fft (message passing): 0.669877E+00 0.133975E+00 11.9 % + HFX potential : 0.185781E+01 0.371563E+00 33.1 % + non-local psp FFM : 0.837100E-02 0.167420E-02 0.1 % + non-local psp FMF : 0.302700E-02 0.605400E-03 0.1 % + non-local psp FFM A : 0.233599E-02 0.467197E-03 0.0 % + non-local psp FFM B : 0.369400E-02 0.738800E-03 0.1 % == HFX Counters == HFX Evalulations = 5 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 19:03:17 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:23:15 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -17.19700761 -3.8D-09 0.00029 0.00014 0.00033 0.00066 328.3 +@ 5 -17.19700761 -7.8D-09 0.00029 0.00014 0.00034 0.00067 485.7 ok ok ok ok @@ -3962,7 +3969,7 @@ Time spent doing total step percent Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -17.19700761 -3.8D-09 0.00029 0.00014 0.00033 0.00066 328.3 +@ 5 -17.19700761 -7.8D-09 0.00029 0.00014 0.00034 0.00067 485.7 ok ok ok ok @@ -3974,9 +3981,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 -0.08138216 -0.00000000 - 2 H 1.0000 -0.74586177 0.47894108 0.00000000 - 3 H 1.0000 0.74586177 0.47894108 0.00000000 + 1 O 8.0000 0.00000000 -0.08137841 0.00000000 + 2 H 1.0000 -0.74586346 0.47893921 -0.00000000 + 3 H 1.0000 0.74586345 0.47893921 -0.00000000 Atomic Mass ----------- @@ -3985,13 +3992,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4307249287 + Effective nuclear repulsion energy (a.u.) 9.4307438939 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000094 0.5798149136 0.0000000000 + 0.0000000078 0.5798645253 -0.0000000000 ============================================================================== internuclear distances @@ -4019,7 +4026,7 @@ Time spent doing total step percent - Task times cpu: 228.2s wall: 228.2s + Task times cpu: 315.6s wall: 315.6s NWChem Input Module @@ -4031,17 +4038,6 @@ Time spent doing total step percent No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 0 0 0 0 0 0 0 0 -number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 0 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -4062,13 +4058,31 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 AUTHORS ------- @@ -4092,4 +4106,4 @@ MA usage statistics: T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 328.4s wall: 328.4s + Total times cpu: 485.7s wall: 485.7s diff --git a/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.out b/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.out index 1deab403f5..c01d4519bb 100644 --- a/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.out +++ b/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.out @@ -1,4 +1,5 @@ - argument 1 = ../pspw_pbe0_h2o.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -53,7 +54,7 @@ task pspw optimize ignore - Northwest Computational Chemistry Package (NWChem) 7.0.0 + Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- @@ -61,7 +62,7 @@ task pspw optimize ignore Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2019 + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -86,17 +87,17 @@ task pspw optimize ignore Job information --------------- - hostname = WE38802 - program = nwchem - date = Thu Jan 9 18:28:06 2020 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Tue Feb 1 11:07:15 2022 - compiled = Thu_Jan_09_12:49:10_2020 - source = /Users/bylaska/nwchem-releases/nwchem + compiled = Tue_Feb_01_10:12:52_2022 + source = /Users/edo/nwchem/nwchem nwchem branch = 7.0.0 - nwchem revision = N/A - ga revision = 5.7.0 - use scalapack = F - input = ../pspw_pbe0_h2o.nw + nwchem revision = nwchem_on_git-3195-g27fae8c638 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.nw prefix = pspw_b3lyp_H2O1. data base = ./pspw_b3lyp_H2O1.db status = startup @@ -108,10 +109,10 @@ task pspw optimize ignore Memory information ------------------ - heap = 62259196 doubles = 475.0 Mbytes - stack = 62259201 doubles = 475.0 Mbytes - global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) - total = 249036797 doubles = 1900.0 Mbytes + heap = 96847640 doubles = 738.9 Mbytes + stack = 96847641 doubles = 738.9 Mbytes + global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack) + total = 249036792 doubles = 1900.0 Mbytes verify = yes hardfail = no @@ -212,15 +213,15 @@ task pspw optimize ignore * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:28:06 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:07:15 2022 <<< ================ input data ======================== library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for O Generated formatted_filename: ./O.vpp library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for H Generated formatted_filename: ./H.vpp @@ -235,7 +236,7 @@ task pspw optimize ignore number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -310,66 +311,67 @@ task pspw optimize ignore ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:28:06 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:07:16 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1521374750E+02 -0.69920E+00 0.23684E+01 + - 15 steepest descent iterations performed + 10 -0.1564399905E+02 -0.32833E+00 0.22691E+01 - 10 steepest descent iterations performed - 20 -0.1658999865E+02 -0.92254E-02 0.72123E-01 - 30 -0.1660575845E+02 -0.81899E-04 0.28563E-03 - 40 -0.1660588174E+02 -0.74844E-06 0.75760E-06 - 50 -0.1660588279E+02 -0.62687E-07 0.69732E-08 + 20 -0.1659589012E+02 -0.67423E-02 0.34129E-01 + 30 -0.1660580841E+02 -0.46477E-04 0.19796E-03 + 40 -0.1660588221E+02 -0.44210E-06 0.58271E-06 + 50 -0.1660588272E+02 -0.97062E-07 0.35611E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:28:15 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:07:33 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1660588279E+02 ( -0.55353E+01/ion) - total orbital energy: -0.4843797089E+01 ( -0.60547E+00/electron) - hartree energy : 0.1600579231E+02 ( 0.20007E+01/electron) - exc-corr energy : -0.3128532340E+01 ( -0.39107E+00/electron) - HF exchange energy : -0.9498298805E+00 ( -0.11873E+00/electron) + total energy : -0.1660588272E+02 ( -0.55353E+01/ion) + total orbital energy: -0.4843731629E+01 ( -0.60547E+00/electron) + hartree energy : 0.1600586427E+02 ( 0.20007E+01/electron) + exc-corr energy : -0.3128542044E+01 ( -0.39107E+00/electron) + HF exchange energy : -0.9498335646E+00 ( -0.11873E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1050710601E+02 ( 0.13134E+01/electron) - V_local (planewave) : -0.4125010469E+02 ( -0.51563E+01/electron) - V_nl (planewave) : -0.1569626392E+00 ( -0.19620E-01/electron) - V_Coul (planewave) : 0.3201158462E+02 ( 0.40014E+01/electron) - V_xc. (planewave) : -0.4055760632E+01 ( -0.50697E+00/electron) - K.S. HFX energy : -0.1899659761E+01 ( -0.23746E+00/electron) - Virial Coefficient : -0.1280204399E+01 + kinetic (planewave) : 0.1050713722E+02 ( 0.13134E+01/electron) + V_local (planewave) : -0.4125019569E+02 ( -0.51563E+01/electron) + V_nl (planewave) : -0.1569613590E+00 ( -0.19620E-01/electron) + V_Coul (planewave) : 0.3201172855E+02 ( 0.40015E+01/electron) + V_xc. (planewave) : -0.4055773221E+01 ( -0.50697E+00/electron) + K.S. HFX energy : -0.1899667129E+01 ( -0.23746E+00/electron) + Virial Coefficient : -0.1280196636E+01 orbital energies: - -0.3148283E+00 ( -8.567eV) -0.3148305E+00 ( -8.567eV) - -0.3963172E+00 ( -10.784eV) -0.3963258E+00 ( -10.785eV) - -0.5662614E+00 ( -15.409eV) -0.5662610E+00 ( -15.409eV) - -0.1144483E+01 ( -31.143eV) -0.1144490E+01 ( -31.143eV) + -0.3148193E+00 ( -8.567eV) -0.3148237E+00 ( -8.567eV) + -0.3963065E+00 ( -10.784eV) -0.3963203E+00 ( -10.785eV) + -0.5662542E+00 ( -15.409eV) -0.5662527E+00 ( -15.409eV) + -0.1144472E+01 ( -31.143eV) -0.1144482E+01 ( -31.143eV) - Total PSPW energy : -0.1660588279E+02 + Total PSPW energy : -0.1660588272E+02 === Spin Contamination === = 0.0000000000000000 - = 1.6047567719112976E-007 + = 2.8925628248188673E-007 == Center of Charge == spin up ( 0.0000, 0.0720, 0.0000 ) -spin down ( -0.0000, 0.0719, -0.0001 ) +spin down ( 0.0000, 0.0719, -0.0001 ) total ( 0.0000, 0.0719, -0.0000 ) ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0002, 0.5243, 0.0001 ) au -|mu| = 0.5243 au, 1.3325 Debye +mu = ( -0.0002, 0.5243, 0.0002 ) au +|mu| = 0.5243 au, 1.3327 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -380,46 +382,46 @@ mu = ( -0.0002, 0.5243, 0.0001 ) au == Timing == cputime in seconds - prologue : 0.740778E+00 - main loop : 0.889300E+01 - epilogue : 0.233590E-01 - total : 0.965714E+01 - cputime/step: 0.801171E-01 ( 111 evalulations, 45 linesearches) + prologue : 0.681081E+00 + main loop : 0.168479E+02 + epilogue : 0.214460E-01 + total : 0.175505E+02 + cputime/step: 0.139239E+00 ( 121 evalulations, 43 linesearches) Time spent doing total step percent - total time : 0.965924E+01 0.870202E-01 100.0 % - i/o time : 0.588734E+00 0.530391E-02 6.1 % - FFTs : 0.134222E+01 0.120920E-01 13.9 % - dot products : 0.914909E-01 0.824242E-03 0.9 % - geodesic : 0.127561E+00 0.114920E-02 1.3 % - ffm_dgemm : 0.145901E-01 0.131442E-03 0.2 % - fmf_dgemm : 0.797033E-01 0.718048E-03 0.8 % - mmm_dgemm : 0.757933E-03 0.682823E-05 0.0 % - m_diagonalize : 0.129396E-02 0.116573E-04 0.0 % - exchange correlation : 0.277856E+01 0.250320E-01 28.8 % - local pseudopotentials : 0.241000E-03 0.217117E-05 0.0 % - non-local pseudopotentials : 0.596330E-01 0.537234E-03 0.6 % - hartree potentials : 0.113794E+00 0.102517E-02 1.2 % - ion-ion interaction : 0.871000E-03 0.784685E-05 0.0 % - structure factors : 0.638956E-02 0.575636E-04 0.1 % - phase factors : 0.599900E-05 0.540450E-07 0.0 % - masking and packing : 0.747674E+00 0.673580E-02 7.7 % - queue fft : 0.438488E+01 0.395034E-01 45.4 % - queue fft (serial) : 0.192336E+01 0.173276E-01 19.9 % - queue fft (message passing): 0.233594E+01 0.210445E-01 24.2 % - HFX potential : 0.427883E+01 0.385480E-01 44.3 % - non-local psp FFM : 0.291771E-01 0.262857E-03 0.3 % - non-local psp FMF : 0.244480E-01 0.220252E-03 0.3 % - non-local psp FFM A : 0.651868E-02 0.587269E-04 0.1 % - non-local psp FFM B : 0.104141E-01 0.938204E-04 0.1 % + total time : 0.175526E+02 0.145063E+00 100.0 % + i/o time : 0.558774E+00 0.461797E-02 3.2 % + FFTs : 0.323268E+01 0.267164E-01 18.4 % + dot products : 0.991900E-01 0.819752E-03 0.6 % + geodesic : 0.836879E-01 0.691636E-03 0.5 % + ffm_dgemm : 0.182651E-01 0.150951E-03 0.1 % + fmf_dgemm : 0.329453E-01 0.272276E-03 0.2 % + mmm_dgemm : 0.117188E-02 0.968498E-05 0.0 % + m_diagonalize : 0.122296E-02 0.101071E-04 0.0 % + exchange correlation : 0.450879E+01 0.372627E-01 25.7 % + local pseudopotentials : 0.173000E-03 0.142975E-05 0.0 % + non-local pseudopotentials : 0.514030E-01 0.424818E-03 0.3 % + hartree potentials : 0.119258E+00 0.985601E-03 0.7 % + ion-ion interaction : 0.927000E-03 0.766116E-05 0.0 % + structure factors : 0.717349E-02 0.592851E-04 0.0 % + phase factors : 0.599900E-05 0.495785E-07 0.0 % + masking and packing : 0.796579E+00 0.658330E-02 4.5 % + queue fft : 0.104233E+02 0.861428E-01 59.4 % + queue fft (serial) : 0.784053E+01 0.647977E-01 44.7 % + queue fft (message passing): 0.245457E+01 0.202857E-01 14.0 % + HFX potential : 0.862115E+01 0.712491E-01 49.1 % + non-local psp FFM : 0.354791E-01 0.293216E-03 0.2 % + non-local psp FMF : 0.904700E-02 0.747686E-04 0.1 % + non-local psp FFM A : 0.656766E-02 0.542782E-04 0.0 % + non-local psp FFM B : 0.154550E-01 0.127727E-03 0.1 % == HFX Counters == - HFX Evalulations = 111 + HFX Evalulations = 121 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:28:15 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:07:33 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -435,7 +437,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:28:15 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:07:33 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -472,9 +474,13 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_b3lyp_H2O1.movecs + Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization. + - exact norm=0.800000E+01 norm=0.800000E+01 corrected norm=0.800000E+01 (error=0.104199E-09) + + number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -549,14 +555,14 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:28:18 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:07:35 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1713986874E+02 -0.18849E-03 0.63755E-01 - 20 -0.1714025212E+02 -0.33490E-05 0.23244E-04 - 30 -0.1714025810E+02 -0.65161E-07 0.33127E-07 + 10 -0.1713986900E+02 -0.18845E-03 0.63755E-01 + 20 -0.1714025212E+02 -0.33472E-05 0.23232E-04 + 30 -0.1714025810E+02 -0.65200E-07 0.33296E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:28:38 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:08:23 2022 <<< == Summary Of Results == @@ -564,24 +570,24 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1714025810E+02 ( -0.57134E+01/ion) - total orbital energy: -0.4642641183E+01 ( -0.58033E+00/electron) - hartree energy : 0.1680470393E+02 ( 0.21006E+01/electron) - exc-corr energy : -0.3231231798E+01 ( -0.40390E+00/electron) - HF exchange energy : -0.9807391478E+00 ( -0.12259E+00/electron) + total orbital energy: -0.4642641421E+01 ( -0.58033E+00/electron) + hartree energy : 0.1680470367E+02 ( 0.21006E+01/electron) + exc-corr energy : -0.3231231763E+01 ( -0.40390E+00/electron) + HF exchange energy : -0.9807391350E+00 ( -0.12259E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1213129421E+02 ( 0.15164E+01/electron) - V_local (planewave) : -0.4311771275E+02 ( -0.53897E+01/electron) - V_nl (planewave) : -0.1113220974E+01 ( -0.13915E+00/electron) - V_Coul (planewave) : 0.3360940786E+02 ( 0.42012E+01/electron) - V_xc. (planewave) : -0.4190931226E+01 ( -0.52387E+00/electron) - K.S. HFX energy : -0.1961478296E+01 ( -0.24518E+00/electron) - Virial Coefficient : -0.1221012106E+01 + kinetic (planewave) : 0.1213129407E+02 ( 0.15164E+01/electron) + V_local (planewave) : -0.4311771238E+02 ( -0.53897E+01/electron) + V_nl (planewave) : -0.1113220989E+01 ( -0.13915E+00/electron) + V_Coul (planewave) : 0.3360940734E+02 ( 0.42012E+01/electron) + V_xc. (planewave) : -0.4190931180E+01 ( -0.52387E+00/electron) + K.S. HFX energy : -0.1961478270E+01 ( -0.24518E+00/electron) + Virial Coefficient : -0.1221012131E+01 orbital energies: - -0.3263355E+00 ( -8.880eV) -0.3263355E+00 ( -8.880eV) - -0.3896100E+00 ( -10.602eV) -0.3896101E+00 ( -10.602eV) - -0.5637425E+00 ( -15.340eV) -0.5637425E+00 ( -15.340eV) + -0.3263355E+00 ( -8.880eV) -0.3263356E+00 ( -8.880eV) + -0.3896099E+00 ( -10.602eV) -0.3896102E+00 ( -10.602eV) + -0.5637426E+00 ( -15.340eV) -0.5637426E+00 ( -15.340eV) -0.1041632E+01 ( -28.344eV) -0.1041633E+01 ( -28.344eV) Total PSPW energy : -0.1714025810E+02 @@ -590,7 +596,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 3.5677771847986151E-010 + = 6.2227467623188204E-010 @@ -616,46 +622,46 @@ mu = ( 0.0000, 0.6702, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.238929E+01 - main loop : 0.205184E+02 - epilogue : 0.660540E-01 - total : 0.229737E+02 - cputime/step: 0.320600E+00 ( 64 evalulations, 29 linesearches) + prologue : 0.251163E+01 + main loop : 0.476874E+02 + epilogue : 0.722430E-01 + total : 0.502713E+02 + cputime/step: 0.745116E+00 ( 64 evalulations, 29 linesearches) Time spent doing total step percent - total time : 0.229755E+02 0.358993E+00 100.0 % - i/o time : 0.106161E+01 0.165877E-01 4.6 % - FFTs : 0.310559E+01 0.485248E-01 13.5 % - dot products : 0.130897E+00 0.204526E-02 0.6 % - geodesic : 0.199497E+00 0.311714E-02 0.9 % - ffm_dgemm : 0.195201E-01 0.305001E-03 0.1 % - fmf_dgemm : 0.154050E+00 0.240703E-02 0.7 % - mmm_dgemm : 0.485998E-03 0.759372E-05 0.0 % - m_diagonalize : 0.853974E-03 0.133433E-04 0.0 % - exchange correlation : 0.605656E+01 0.946338E-01 26.4 % - local pseudopotentials : 0.701000E-03 0.109531E-04 0.0 % - non-local pseudopotentials : 0.977320E-01 0.152706E-02 0.4 % - hartree potentials : 0.220122E+00 0.343940E-02 1.0 % - ion-ion interaction : 0.188600E-02 0.294688E-04 0.0 % - structure factors : 0.112747E-01 0.176168E-03 0.0 % - phase factors : 0.499900E-05 0.781094E-07 0.0 % - masking and packing : 0.142255E+01 0.222273E-01 6.2 % - queue fft : 0.110101E+02 0.172033E+00 47.9 % - queue fft (serial) : 0.568803E+01 0.888755E-01 24.8 % - queue fft (message passing): 0.497974E+01 0.778084E-01 21.7 % - HFX potential : 0.103503E+02 0.161723E+00 45.0 % - non-local psp FFM : 0.417071E-01 0.651673E-03 0.2 % - non-local psp FMF : 0.457810E-01 0.715328E-03 0.2 % - non-local psp FFM A : 0.929683E-02 0.145263E-03 0.0 % - non-local psp FFM B : 0.194750E-01 0.304297E-03 0.1 % + total time : 0.502730E+02 0.785515E+00 100.0 % + i/o time : 0.112078E+01 0.175122E-01 2.2 % + FFTs : 0.103427E+02 0.161604E+00 20.6 % + dot products : 0.149865E+00 0.234164E-02 0.3 % + geodesic : 0.143508E+00 0.224231E-02 0.3 % + ffm_dgemm : 0.273461E-01 0.427283E-03 0.1 % + fmf_dgemm : 0.829956E-01 0.129681E-02 0.2 % + mmm_dgemm : 0.708000E-03 0.110625E-04 0.0 % + m_diagonalize : 0.947974E-03 0.148121E-04 0.0 % + exchange correlation : 0.128801E+02 0.201252E+00 25.6 % + local pseudopotentials : 0.503000E-03 0.785937E-05 0.0 % + non-local pseudopotentials : 0.790100E-01 0.123453E-02 0.2 % + hartree potentials : 0.220626E+00 0.344728E-02 0.4 % + ion-ion interaction : 0.171100E-02 0.267344E-04 0.0 % + structure factors : 0.119348E-01 0.186481E-03 0.0 % + phase factors : 0.699900E-05 0.109359E-06 0.0 % + masking and packing : 0.150919E+01 0.235811E-01 3.0 % + queue fft : 0.308378E+02 0.481841E+00 61.3 % + queue fft (serial) : 0.252671E+02 0.394798E+00 50.3 % + queue fft (message passing): 0.524420E+01 0.819406E-01 10.4 % + HFX potential : 0.247359E+02 0.386498E+00 49.2 % + non-local psp FFM : 0.477761E-01 0.746501E-03 0.1 % + non-local psp FMF : 0.174940E-01 0.273344E-03 0.0 % + non-local psp FFM A : 0.861583E-02 0.134622E-03 0.0 % + non-local psp FFM B : 0.261640E-01 0.408813E-03 0.1 % == HFX Counters == HFX Evalulations = 64 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:28:38 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:08:23 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -671,7 +677,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:28:38 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:08:23 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -710,7 +716,7 @@ converting .... psi: 4 spin: 2 number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -785,13 +791,13 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:28:41 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:08:26 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1715360425E+02 -0.87306E-06 0.21425E-03 - 20 -0.1715360573E+02 -0.89654E-07 0.51473E-07 + 10 -0.1715360425E+02 -0.87308E-06 0.21425E-03 + 20 -0.1715360573E+02 -0.89653E-07 0.51473E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:29:00 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:08:57 2022 <<< == Summary Of Results == @@ -799,24 +805,24 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1715360573E+02 ( -0.57179E+01/ion) - total orbital energy: -0.4633629543E+01 ( -0.57920E+00/electron) + total orbital energy: -0.4633629536E+01 ( -0.57920E+00/electron) hartree energy : 0.1682780575E+02 ( 0.21035E+01/electron) - exc-corr energy : -0.3233908583E+01 ( -0.40424E+00/electron) - HF exchange energy : -0.9815812215E+00 ( -0.12270E+00/electron) + exc-corr energy : -0.3233908584E+01 ( -0.40424E+00/electron) + HF exchange energy : -0.9815812219E+00 ( -0.12270E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) kinetic (planewave) : 0.1217718012E+02 ( 0.15221E+01/electron) - V_local (planewave) : -0.4316333465E+02 ( -0.53954E+01/electron) - V_nl (planewave) : -0.1146415580E+01 ( -0.14330E+00/electron) - V_Coul (planewave) : 0.3365561149E+02 ( 0.42070E+01/electron) - V_xc. (planewave) : -0.4193508485E+01 ( -0.52419E+00/electron) - K.S. HFX energy : -0.1963162443E+01 ( -0.24540E+00/electron) + V_local (planewave) : -0.4316333466E+02 ( -0.53954E+01/electron) + V_nl (planewave) : -0.1146415583E+01 ( -0.14330E+00/electron) + V_Coul (planewave) : 0.3365561151E+02 ( 0.42070E+01/electron) + V_xc. (planewave) : -0.4193508486E+01 ( -0.52419E+00/electron) + K.S. HFX energy : -0.1963162444E+01 ( -0.24540E+00/electron) Virial Coefficient : -0.1219300944E+01 orbital energies: -0.3257290E+00 ( -8.864eV) -0.3257290E+00 ( -8.864eV) - -0.3888352E+00 ( -10.581eV) -0.3888352E+00 ( -10.581eV) - -0.5633491E+00 ( -15.330eV) -0.5633490E+00 ( -15.330eV) + -0.3888351E+00 ( -10.581eV) -0.3888352E+00 ( -10.581eV) + -0.5633490E+00 ( -15.330eV) -0.5633490E+00 ( -15.330eV) -0.1038901E+01 ( -28.270eV) -0.1038902E+01 ( -28.270eV) Total PSPW energy : -0.1715360573E+02 @@ -825,7 +831,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 6.5610628041667951E-011 + = 1.1237233366045984E-010 @@ -851,46 +857,46 @@ mu = ( 0.0000, 0.6722, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.294913E+01 - main loop : 0.191449E+02 - epilogue : 0.104459E+00 - total : 0.221985E+02 - cputime/step: 0.517430E+00 ( 37 evalulations, 16 linesearches) + prologue : 0.299464E+01 + main loop : 0.312023E+02 + epilogue : 0.106207E+00 + total : 0.343031E+02 + cputime/step: 0.843305E+00 ( 37 evalulations, 16 linesearches) Time spent doing total step percent - total time : 0.222004E+02 0.600011E+00 100.0 % - i/o time : 0.157599E+01 0.425944E-01 7.1 % - FFTs : 0.279853E+01 0.756358E-01 12.6 % - dot products : 0.154855E+00 0.418528E-02 0.7 % - geodesic : 0.199731E+00 0.539813E-02 0.9 % - ffm_dgemm : 0.193910E-01 0.524082E-03 0.1 % - fmf_dgemm : 0.165863E+00 0.448278E-02 0.7 % - mmm_dgemm : 0.309000E-03 0.835135E-05 0.0 % - m_diagonalize : 0.492985E-03 0.133239E-04 0.0 % - exchange correlation : 0.561856E+01 0.151853E+00 25.3 % - local pseudopotentials : 0.161500E-02 0.436486E-04 0.0 % - non-local pseudopotentials : 0.115972E+00 0.313438E-02 0.5 % - hartree potentials : 0.324317E+00 0.876532E-02 1.5 % - ion-ion interaction : 0.262900E-02 0.710541E-04 0.0 % - structure factors : 0.132519E-01 0.358159E-03 0.1 % - phase factors : 0.799900E-05 0.216189E-06 0.0 % - masking and packing : 0.162694E+01 0.439714E-01 7.3 % - queue fft : 0.993271E+01 0.268452E+00 44.7 % - queue fft (serial) : 0.363900E+01 0.983514E-01 16.4 % - queue fft (message passing): 0.588833E+01 0.159144E+00 26.5 % - HFX potential : 0.984173E+01 0.265993E+00 44.3 % - non-local psp FFM : 0.469530E-01 0.126900E-02 0.2 % - non-local psp FMF : 0.546770E-01 0.147776E-02 0.2 % - non-local psp FFM A : 0.109779E-01 0.296700E-03 0.0 % - non-local psp FFM B : 0.227570E-01 0.615055E-03 0.1 % + total time : 0.343048E+02 0.927157E+00 100.0 % + i/o time : 0.158465E+01 0.428285E-01 4.6 % + FFTs : 0.612516E+01 0.165545E+00 17.9 % + dot products : 0.154852E+00 0.418520E-02 0.5 % + geodesic : 0.135101E+00 0.365138E-02 0.4 % + ffm_dgemm : 0.231870E-01 0.626677E-03 0.1 % + fmf_dgemm : 0.890128E-01 0.240575E-02 0.3 % + mmm_dgemm : 0.433000E-03 0.117027E-04 0.0 % + m_diagonalize : 0.526988E-03 0.142429E-04 0.0 % + exchange correlation : 0.864344E+01 0.233606E+00 25.2 % + local pseudopotentials : 0.118700E-02 0.320811E-04 0.0 % + non-local pseudopotentials : 0.909530E-01 0.245819E-02 0.3 % + hartree potentials : 0.279256E+00 0.754746E-02 0.8 % + ion-ion interaction : 0.275900E-02 0.745676E-04 0.0 % + structure factors : 0.149179E-01 0.403186E-03 0.0 % + phase factors : 0.699900E-05 0.189162E-06 0.0 % + masking and packing : 0.150663E+01 0.407198E-01 4.4 % + queue fft : 0.189068E+02 0.510995E+00 55.1 % + queue fft (serial) : 0.131943E+02 0.356602E+00 38.5 % + queue fft (message passing): 0.536266E+01 0.144937E+00 15.6 % + HFX potential : 0.160911E+02 0.434893E+00 46.9 % + non-local psp FFM : 0.528970E-01 0.142965E-02 0.2 % + non-local psp FMF : 0.214680E-01 0.580216E-03 0.1 % + non-local psp FFM A : 0.104499E-01 0.282430E-03 0.0 % + non-local psp FFM B : 0.293870E-01 0.794243E-03 0.1 % == HFX Counters == HFX Evalulations = 37 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:29:00 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:08:57 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -906,7 +912,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:29:00 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:08:57 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -945,7 +951,7 @@ converting .... psi: 4 spin: 2 number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1020,13 +1026,13 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:29:05 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:09:02 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1716409633E+02 -0.23218E-06 0.23522E-03 20 -0.1716409669E+02 -0.90403E-07 0.79253E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:29:35 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:09:53 2022 <<< == Summary Of Results == @@ -1034,23 +1040,23 @@ converting .... psi: 4 spin: 2 number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1716409669E+02 ( -0.57214E+01/ion) - total orbital energy: -0.4631547637E+01 ( -0.57894E+00/electron) + total orbital energy: -0.4631547634E+01 ( -0.57894E+00/electron) hartree energy : 0.1684172673E+02 ( 0.21052E+01/electron) exc-corr energy : -0.3236668462E+01 ( -0.40458E+00/electron) - HF exchange energy : -0.9822485596E+00 ( -0.12278E+00/electron) + HF exchange energy : -0.9822485597E+00 ( -0.12278E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) kinetic (planewave) : 0.1221058792E+02 ( 0.15263E+01/electron) - V_local (planewave) : -0.4319783380E+02 ( -0.53997E+01/electron) - V_nl (planewave) : -0.1166308951E+01 ( -0.14579E+00/electron) + V_local (planewave) : -0.4319783381E+02 ( -0.53997E+01/electron) + V_nl (planewave) : -0.1166308950E+01 ( -0.14579E+00/electron) V_Coul (planewave) : 0.3368345346E+02 ( 0.42104E+01/electron) - V_xc. (planewave) : -0.4196949139E+01 ( -0.52462E+00/electron) + V_xc. (planewave) : -0.4196949140E+01 ( -0.52462E+00/electron) K.S. HFX energy : -0.1964497119E+01 ( -0.24556E+00/electron) - Virial Coefficient : -0.1218421139E+01 + Virial Coefficient : -0.1218421138E+01 orbital energies: -0.3261568E+00 ( -8.875eV) -0.3261568E+00 ( -8.875eV) - -0.3888502E+00 ( -10.581eV) -0.3888502E+00 ( -10.581eV) + -0.3888501E+00 ( -10.581eV) -0.3888502E+00 ( -10.581eV) -0.5635128E+00 ( -15.334eV) -0.5635128E+00 ( -15.334eV) -0.1037254E+01 ( -28.225eV) -0.1037254E+01 ( -28.225eV) @@ -1060,7 +1066,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 2.6601831848438451E-011 + = 4.5597303710565029E-011 @@ -1086,48 +1092,48 @@ mu = ( 0.0000, 0.6746, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.434137E+01 - main loop : 0.306510E+02 - epilogue : 0.162889E+00 - total : 0.351552E+02 - cputime/step: 0.928817E+00 ( 33 evalulations, 13 linesearches) + prologue : 0.482460E+01 + main loop : 0.507303E+02 + epilogue : 0.181879E+00 + total : 0.557368E+02 + cputime/step: 0.153728E+01 ( 33 evalulations, 13 linesearches) Time spent doing total step percent - total time : 0.351571E+02 0.106537E+01 100.0 % - i/o time : 0.280548E+01 0.850147E-01 8.0 % - FFTs : 0.508219E+01 0.154006E+00 14.5 % - dot products : 0.201520E+00 0.610668E-02 0.6 % - geodesic : 0.267309E+00 0.810027E-02 0.8 % - ffm_dgemm : 0.248780E-01 0.753880E-03 0.1 % - fmf_dgemm : 0.226227E+00 0.685536E-02 0.6 % - mmm_dgemm : 0.291000E-03 0.881818E-05 0.0 % - m_diagonalize : 0.404987E-03 0.122723E-04 0.0 % - exchange correlation : 0.920794E+01 0.279028E+00 26.2 % - local pseudopotentials : 0.251700E-02 0.762727E-04 0.0 % - non-local pseudopotentials : 0.177354E+00 0.537436E-02 0.5 % - hartree potentials : 0.445450E+00 0.134985E-01 1.3 % - ion-ion interaction : 0.456300E-02 0.138273E-03 0.0 % - structure factors : 0.210509E-01 0.637906E-03 0.1 % - phase factors : 0.900000E-05 0.272727E-06 0.0 % - masking and packing : 0.261719E+01 0.793087E-01 7.4 % - queue fft : 0.158900E+02 0.481516E+00 45.2 % - queue fft (serial) : 0.573018E+01 0.173642E+00 16.3 % - queue fft (message passing): 0.952705E+01 0.288699E+00 27.1 % - HFX potential : 0.154376E+02 0.467806E+00 43.9 % - non-local psp FFM : 0.678810E-01 0.205700E-02 0.2 % - non-local psp FMF : 0.854810E-01 0.259033E-02 0.2 % - non-local psp FFM A : 0.153429E-01 0.464937E-03 0.0 % - non-local psp FFM B : 0.335200E-01 0.101576E-02 0.1 % + total time : 0.557402E+02 0.168910E+01 100.0 % + i/o time : 0.314843E+01 0.954069E-01 5.6 % + FFTs : 0.104830E+02 0.317666E+00 18.8 % + dot products : 0.218363E+00 0.661707E-02 0.4 % + geodesic : 0.201361E+00 0.610185E-02 0.4 % + ffm_dgemm : 0.303160E-01 0.918668E-03 0.1 % + fmf_dgemm : 0.143734E+00 0.435557E-02 0.3 % + mmm_dgemm : 0.440000E-03 0.133333E-04 0.0 % + m_diagonalize : 0.476990E-03 0.144542E-04 0.0 % + exchange correlation : 0.142545E+02 0.431956E+00 25.6 % + local pseudopotentials : 0.307200E-02 0.930909E-04 0.0 % + non-local pseudopotentials : 0.157123E+00 0.476130E-02 0.3 % + hartree potentials : 0.415758E+00 0.125987E-01 0.7 % + ion-ion interaction : 0.384700E-02 0.116576E-03 0.0 % + structure factors : 0.246269E-01 0.746269E-03 0.0 % + phase factors : 0.130000E-04 0.393939E-06 0.0 % + masking and packing : 0.264290E+01 0.800878E-01 4.7 % + queue fft : 0.304432E+02 0.922520E+00 54.6 % + queue fft (serial) : 0.204573E+02 0.619917E+00 36.7 % + queue fft (message passing): 0.938452E+01 0.284379E+00 16.8 % + HFX potential : 0.258713E+02 0.783978E+00 46.4 % + non-local psp FFM : 0.804250E-01 0.243712E-02 0.1 % + non-local psp FMF : 0.476660E-01 0.144442E-02 0.1 % + non-local psp FFM A : 0.158939E-01 0.481634E-03 0.0 % + non-local psp FFM B : 0.447520E-01 0.135612E-02 0.1 % == HFX Counters == HFX Evalulations = 33 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:29:36 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:09:53 2022 <<< - Task times cpu: 90.0s wall: 90.0s + Task times cpu: 157.9s wall: 157.9s NWChem Input Module @@ -1149,7 +1155,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:29:36 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:09:53 2022 <<< ================ input data ======================== wavefunction adjust, new psi:pspw_b3lyp_H2O1.movecs - spin, nalpha, nbeta: 1 4 0 @@ -1158,7 +1164,7 @@ Time spent doing total step percent number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1232,40 +1238,41 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:29:37 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:09:55 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716409673E+02 -0.36009E-07 0.82315E-10 + - 15 steepest descent iterations performed + 10 -0.1716409683E+02 -0.68454E-07 0.10453E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:29:40 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:10:09 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1716409673E+02 ( -0.57214E+01/ion) - total orbital energy: -0.4631541881E+01 ( -0.11579E+01/electron) - hartree energy : 0.1684173272E+02 ( 0.42104E+01/electron) - exc-corr energy : -0.3236668485E+01 ( -0.80917E+00/electron) - HF exchange energy : -0.9822486406E+00 ( -0.24556E+00/electron) + total energy : -0.1716409683E+02 ( -0.57214E+01/ion) + total orbital energy: -0.4631492522E+01 ( -0.11579E+01/electron) + hartree energy : 0.1684178591E+02 ( 0.42104E+01/electron) + exc-corr energy : -0.3236672756E+01 ( -0.80917E+00/electron) + HF exchange energy : -0.9822506286E+00 ( -0.24556E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1221059553E+02 ( 0.30526E+01/electron) - V_local (planewave) : -0.4319784818E+02 ( -0.10799E+02/electron) - V_nl (planewave) : -0.1166308106E+01 ( -0.29158E+00/electron) - V_Coul (planewave) : 0.3368346544E+02 ( 0.84209E+01/electron) - V_xc. (planewave) : -0.4196949283E+01 ( -0.10492E+01/electron) - K.S. HFX energy : -0.1964497281E+01 ( -0.49112E+00/electron) - Virial Coefficient : -0.1218420518E+01 + kinetic (planewave) : 0.1221062900E+02 ( 0.30527E+01/electron) + V_local (planewave) : -0.4319796523E+02 ( -0.10799E+02/electron) + V_nl (planewave) : -0.1166271563E+01 ( -0.29157E+00/electron) + V_Coul (planewave) : 0.3368357181E+02 ( 0.84209E+01/electron) + V_xc. (planewave) : -0.4196955284E+01 ( -0.10492E+01/electron) + K.S. HFX energy : -0.1964501257E+01 ( -0.49113E+00/electron) + Virial Coefficient : -0.1218415551E+01 orbital energies: - -0.3261561E+00 ( -8.875eV) - -0.3888497E+00 ( -10.581eV) - -0.5635120E+00 ( -15.334eV) - -0.1037253E+01 ( -28.225eV) + -0.3261507E+00 ( -8.875eV) + -0.3888453E+00 ( -10.581eV) + -0.5635049E+00 ( -15.334eV) + -0.1037245E+01 ( -28.225eV) - Total PSPW energy : -0.1716409673E+02 + Total PSPW energy : -0.1716409683E+02 === Spin Contamination === @@ -1285,8 +1292,8 @@ ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.6746, -0.0000 ) au -|mu| = 0.6746 au, 1.7146 Debye +mu = ( 0.0000, 0.6747, -0.0000 ) au +|mu| = 0.6747 au, 1.7149 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -1297,48 +1304,48 @@ mu = ( 0.0000, 0.6746, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.174629E+01 - main loop : 0.266697E+01 - epilogue : 0.873560E-01 - total : 0.450061E+01 - cputime/step: 0.533393E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.181585E+01 + main loop : 0.140438E+02 + epilogue : 0.857600E-01 + total : 0.159454E+02 + cputime/step: 0.739146E+00 ( 19 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.450251E+01 0.900503E+00 100.0 % - i/o time : 0.195398E+00 0.390796E-01 4.3 % - FFTs : 0.467674E+00 0.935348E-01 10.4 % - dot products : 0.200000E-01 0.399999E-02 0.4 % - geodesic : 0.963000E-02 0.192600E-02 0.2 % - ffm_dgemm : 0.940002E-03 0.188000E-03 0.0 % - fmf_dgemm : 0.834199E-02 0.166840E-02 0.2 % - mmm_dgemm : 0.220000E-04 0.440000E-05 0.0 % - m_diagonalize : 0.499980E-04 0.999960E-05 0.0 % - exchange correlation : 0.622524E+00 0.124505E+00 13.8 % - local pseudopotentials : 0.228500E-02 0.457000E-03 0.1 % - non-local pseudopotentials : 0.239860E-01 0.479720E-02 0.5 % - hartree potentials : 0.116561E+00 0.233122E-01 2.6 % - ion-ion interaction : 0.335500E-02 0.671000E-03 0.1 % - structure factors : 0.543198E-02 0.108640E-02 0.1 % - phase factors : 0.999900E-05 0.199980E-05 0.0 % - masking and packing : 0.261580E+00 0.523159E-01 5.8 % - queue fft : 0.143150E+01 0.286300E+00 31.8 % - queue fft (serial) : 0.501334E+00 0.100267E+00 11.1 % - queue fft (message passing): 0.869788E+00 0.173958E+00 19.3 % - HFX potential : 0.145334E+01 0.290669E+00 32.3 % - non-local psp FFM : 0.114530E-01 0.229060E-02 0.3 % - non-local psp FMF : 0.808600E-02 0.161720E-02 0.2 % - non-local psp FFM A : 0.278399E-02 0.556798E-03 0.1 % - non-local psp FFM B : 0.351600E-02 0.703201E-03 0.1 % + total time : 0.159474E+02 0.839339E+00 100.0 % + i/o time : 0.193802E+00 0.102001E-01 1.2 % + FFTs : 0.327254E+01 0.172239E+00 20.5 % + dot products : 0.477080E-01 0.251094E-02 0.3 % + geodesic : 0.401600E-02 0.211368E-03 0.0 % + ffm_dgemm : 0.129090E-01 0.679421E-03 0.1 % + fmf_dgemm : 0.477998E-02 0.251578E-03 0.0 % + mmm_dgemm : 0.133962E-03 0.705063E-05 0.0 % + m_diagonalize : 0.559980E-04 0.294726E-05 0.0 % + exchange correlation : 0.362801E+01 0.190948E+00 22.7 % + local pseudopotentials : 0.210900E-02 0.111000E-03 0.0 % + non-local pseudopotentials : 0.585390E-01 0.308100E-02 0.4 % + hartree potentials : 0.172742E+00 0.909167E-02 1.1 % + ion-ion interaction : 0.398400E-02 0.209684E-03 0.0 % + structure factors : 0.135599E-01 0.713681E-03 0.1 % + phase factors : 0.900000E-05 0.473684E-06 0.0 % + masking and packing : 0.725759E+00 0.381978E-01 4.6 % + queue fft : 0.841846E+01 0.443077E+00 52.8 % + queue fft (serial) : 0.574374E+01 0.302302E+00 36.0 % + queue fft (message passing): 0.251243E+01 0.132233E+00 15.8 % + HFX potential : 0.717616E+01 0.377693E+00 45.0 % + non-local psp FFM : 0.340580E-01 0.179253E-02 0.2 % + non-local psp FMF : 0.115490E-01 0.607842E-03 0.1 % + non-local psp FFM A : 0.970096E-02 0.510577E-03 0.1 % + non-local psp FFM B : 0.147290E-01 0.775211E-03 0.1 % == HFX Counters == - HFX Evalulations = 5 + HFX Evalulations = 19 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:29:40 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:10:09 2022 <<< - Task times cpu: 4.5s wall: 4.5s + Task times cpu: 15.9s wall: 15.9s NWChem Input Module @@ -1431,14 +1438,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:29:40 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:10:09 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1512,40 +1519,40 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:29:42 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:10:10 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716409674E+02 -0.18195E-07 0.14371E-10 + 10 -0.1716409686E+02 -0.25629E-07 0.25654E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:29:44 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:10:13 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1716409674E+02 ( -0.57214E+01/ion) - total orbital energy: -0.4631537325E+01 ( -0.11579E+01/electron) - hartree energy : 0.1684173762E+02 ( 0.42104E+01/electron) - exc-corr energy : -0.3236668893E+01 ( -0.80917E+00/electron) - HF exchange energy : -0.9822488017E+00 ( -0.24556E+00/electron) + total energy : -0.1716409686E+02 ( -0.57214E+01/ion) + total orbital energy: -0.4631501529E+01 ( -0.11579E+01/electron) + hartree energy : 0.1684177650E+02 ( 0.42104E+01/electron) + exc-corr energy : -0.3236671890E+01 ( -0.80917E+00/electron) + HF exchange energy : -0.9822504900E+00 ( -0.24556E+00/electron) ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) - kinetic (planewave) : 0.1221060081E+02 ( 0.30527E+01/electron) - V_local (planewave) : -0.4319785967E+02 ( -0.10799E+02/electron) - V_nl (planewave) : -0.1166306253E+01 ( -0.29158E+00/electron) - V_Coul (planewave) : 0.3368347524E+02 ( 0.84209E+01/electron) - V_xc. (planewave) : -0.4196949852E+01 ( -0.10492E+01/electron) - K.S. HFX energy : -0.1964497603E+01 ( -0.49112E+00/electron) - Virial Coefficient : -0.1218420024E+01 + kinetic (planewave) : 0.1221060662E+02 ( 0.30527E+01/electron) + V_local (planewave) : -0.4319793406E+02 ( -0.10799E+02/electron) + V_nl (planewave) : -0.1166271979E+01 ( -0.29157E+00/electron) + V_Coul (planewave) : 0.3368355300E+02 ( 0.84209E+01/electron) + V_xc. (planewave) : -0.4196954129E+01 ( -0.10492E+01/electron) + K.S. HFX energy : -0.1964500980E+01 ( -0.49113E+00/electron) + Virial Coefficient : -0.1218416712E+01 orbital energies: - -0.3261556E+00 ( -8.875eV) - -0.3888492E+00 ( -10.581eV) - -0.5635114E+00 ( -15.334eV) - -0.1037252E+01 ( -28.225eV) + -0.3261521E+00 ( -8.875eV) + -0.3888465E+00 ( -10.581eV) + -0.5635057E+00 ( -15.334eV) + -0.1037246E+01 ( -28.225eV) - Total PSPW energy : -0.1716409674E+02 + Total PSPW energy : -0.1716409686E+02 === Spin Contamination === @@ -1565,23 +1572,23 @@ ionic ( 0.0000, 0.1375, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.6746, -0.0000 ) au -|mu| = 0.6746 au, 1.7146 Debye +mu = ( 0.0000, 0.6747, -0.0000 ) au +|mu| = 0.6747 au, 1.7149 Debye -Translation force removed: ( -0.00000 0.00714 -0.00000) +Translation force removed: ( -0.00000 0.00714 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 0.003073 -0.000000 ) - 2 H ( 0.033734 -0.012289 0.000001 ) - 3 H ( -0.033734 -0.012289 0.000001 ) + 1 O ( -0.000000 0.003070 0.000000 ) + 2 H ( 0.033718 -0.012276 -0.000000 ) + 3 H ( -0.033718 -0.012276 -0.000000 ) C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.508675E-01 - |F|/nion = 0.169558E-01 - max|Fatom|= 0.359031E-01 ( 1.846eV/Angstrom) + |F| = 0.508397E-01 + |F|/nion = 0.169466E-01 + max|Fatom|= 0.358835E-01 ( 1.845eV/Angstrom) @@ -1594,50 +1601,50 @@ Translation force removed: ( -0.00000 0.00714 -0.00000) == Timing == cputime in seconds - prologue : 0.157772E+01 - main loop : 0.234732E+01 - epilogue : 0.861510E-01 - total : 0.401119E+01 - cputime/step: 0.469464E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.151949E+01 + main loop : 0.290078E+01 + epilogue : 0.797740E-01 + total : 0.450005E+01 + cputime/step: 0.725195E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.401322E+01 0.802645E+00 100.0 % - i/o time : 0.198235E+00 0.396470E-01 4.9 % - FFTs : 0.439915E+00 0.879830E-01 11.0 % - dot products : 0.191979E-01 0.383958E-02 0.5 % - geodesic : 0.929100E-02 0.185820E-02 0.2 % - ffm_dgemm : 0.925002E-03 0.185000E-03 0.0 % - fmf_dgemm : 0.826698E-02 0.165340E-02 0.2 % - mmm_dgemm : 0.230000E-04 0.460000E-05 0.0 % - m_diagonalize : 0.509990E-04 0.101998E-04 0.0 % - exchange correlation : 0.602062E+00 0.120412E+00 15.0 % - local pseudopotentials : 0.566000E-02 0.113200E-02 0.1 % - non-local pseudopotentials : 0.220750E-01 0.441500E-02 0.6 % - hartree potentials : 0.113187E+00 0.226374E-01 2.8 % - ion-ion interaction : 0.625100E-02 0.125020E-02 0.2 % - structure factors : 0.716798E-02 0.143360E-02 0.2 % - phase factors : 0.800000E-05 0.160000E-05 0.0 % - masking and packing : 0.223142E+00 0.446283E-01 5.6 % - queue fft : 0.122132E+01 0.244264E+00 30.4 % - queue fft (serial) : 0.442124E+00 0.884248E-01 11.0 % - queue fft (message passing): 0.732402E+00 0.146480E+00 18.2 % - HFX potential : 0.118080E+01 0.236159E+00 29.4 % - non-local psp FFM : 0.747700E-02 0.149540E-02 0.2 % - non-local psp FMF : 0.636900E-02 0.127380E-02 0.2 % - non-local psp FFM A : 0.239999E-02 0.479998E-03 0.1 % - non-local psp FFM B : 0.269000E-02 0.538001E-03 0.1 % + total time : 0.450199E+01 0.112550E+01 100.0 % + i/o time : 0.178279E+00 0.445697E-01 4.0 % + FFTs : 0.695595E+00 0.173899E+00 15.5 % + dot products : 0.146029E-01 0.365073E-02 0.3 % + geodesic : 0.391600E-02 0.979000E-03 0.1 % + ffm_dgemm : 0.968002E-03 0.242000E-03 0.0 % + fmf_dgemm : 0.277399E-02 0.693498E-03 0.1 % + mmm_dgemm : 0.180000E-04 0.450000E-05 0.0 % + m_diagonalize : 0.469980E-04 0.117495E-04 0.0 % + exchange correlation : 0.737752E+00 0.184438E+00 16.4 % + local pseudopotentials : 0.505000E-02 0.126250E-02 0.1 % + non-local pseudopotentials : 0.173630E-01 0.434075E-02 0.4 % + hartree potentials : 0.957879E-01 0.239470E-01 2.1 % + ion-ion interaction : 0.502700E-02 0.125675E-02 0.1 % + structure factors : 0.687998E-02 0.172000E-02 0.2 % + phase factors : 0.800000E-05 0.200000E-05 0.0 % + masking and packing : 0.158453E+00 0.396132E-01 3.5 % + queue fft : 0.171044E+01 0.427610E+00 38.0 % + queue fft (serial) : 0.117845E+01 0.294613E+00 26.2 % + queue fft (message passing): 0.499400E+00 0.124850E+00 11.1 % + HFX potential : 0.145040E+01 0.362599E+00 32.2 % + non-local psp FFM : 0.779200E-02 0.194800E-02 0.2 % + non-local psp FMF : 0.236500E-02 0.591250E-03 0.1 % + non-local psp FFM A : 0.212599E-02 0.531498E-03 0.0 % + non-local psp FFM B : 0.339600E-02 0.848999E-03 0.1 % == HFX Counters == - HFX Evalulations = 5 + HFX Evalulations = 4 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:29:44 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:10:13 2022 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -17.16409674 0.0D+00 0.03373 0.01696 0.00000 0.00000 98.5 +@ 0 -17.16409686 0.0D+00 0.03372 0.01695 0.00000 0.00000 178.4 Restricting large step in mode 1 eval= 7.6D-02 step=-3.2D-01 new=-3.0D-01 @@ -1656,14 +1663,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:29:44 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:10:13 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1737,43 +1744,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:29:46 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:10:15 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716443059E+02 -0.67472E-03 0.52851E-01 - 20 -0.1716588811E+02 -0.24272E-04 0.89032E-04 - 30 -0.1716595618E+02 -0.11732E-05 0.18277E-05 - 40 -0.1716595896E+02 -0.80570E-07 0.37362E-07 + 10 -0.1716443109E+02 -0.67445E-03 0.52876E-01 + 20 -0.1716588700E+02 -0.24213E-04 0.88964E-04 + 30 -0.1716595491E+02 -0.11711E-05 0.18240E-05 + 40 -0.1716595769E+02 -0.80483E-07 0.37428E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:30:27 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:11:18 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1716595896E+02 ( -0.57220E+01/ion) - total orbital energy: -0.4692091706E+01 ( -0.11730E+01/electron) - hartree energy : 0.1692487251E+02 ( 0.42312E+01/electron) - exc-corr energy : -0.3247443964E+01 ( -0.81186E+00/electron) - HF exchange energy : -0.9860434754E+00 ( -0.24651E+00/electron) - ion-ion energy : 0.2501454031E+01 ( 0.83382E+00/ion) + total energy : -0.1716595769E+02 ( -0.57220E+01/ion) + total orbital energy: -0.4692048369E+01 ( -0.11730E+01/electron) + hartree energy : 0.1692474854E+02 ( 0.42312E+01/electron) + exc-corr energy : -0.3247427986E+01 ( -0.81186E+00/electron) + HF exchange energy : -0.9860375846E+00 ( -0.24651E+00/electron) + ion-ion energy : 0.2501298723E+01 ( 0.83377E+00/ion) - kinetic (planewave) : 0.1223303067E+02 ( 0.30583E+01/electron) - V_local (planewave) : -0.4343528703E+02 ( -0.10859E+02/electron) - V_nl (planewave) : -0.1156541701E+01 ( -0.28914E+00/electron) - V_Coul (planewave) : 0.3384974501E+02 ( 0.84624E+01/electron) - V_xc. (planewave) : -0.4210951705E+01 ( -0.10527E+01/electron) - K.S. HFX energy : -0.1972086951E+01 ( -0.49302E+00/electron) - Virial Coefficient : -0.1222349214E+01 + kinetic (planewave) : 0.1223293932E+02 ( 0.30582E+01/electron) + V_local (planewave) : -0.4343497210E+02 ( -0.10859E+02/electron) + V_nl (planewave) : -0.1156506614E+01 ( -0.28913E+00/electron) + V_Coul (planewave) : 0.3384949708E+02 ( 0.84624E+01/electron) + V_xc. (planewave) : -0.4210930896E+01 ( -0.10527E+01/electron) + K.S. HFX energy : -0.1972075169E+01 ( -0.49302E+00/electron) + Virial Coefficient : -0.1222348295E+01 orbital energies: - -0.3306060E+00 ( -8.996eV) - -0.4225894E+00 ( -11.499eV) - -0.5375908E+00 ( -14.629eV) - -0.1055260E+01 ( -28.715eV) + -0.3306044E+00 ( -8.996eV) + -0.4225890E+00 ( -11.499eV) + -0.5375806E+00 ( -14.628eV) + -0.1055250E+01 ( -28.715eV) - Total PSPW energy : -0.1716595896E+02 + Total PSPW energy : -0.1716595769E+02 === Spin Contamination === @@ -1788,13 +1795,13 @@ Time spent doing total step percent spin up ( -0.0000, -0.0432, 0.0000 ) spin down ( -0.0000, -0.0432, 0.0000 ) total ( -0.0000, -0.0432, 0.0000 ) -ionic ( -0.0000, 0.0537, 0.0000 ) +ionic ( -0.0000, 0.0536, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.7748, -0.0000 ) au -|mu| = 0.7748 au, 1.9691 Debye +|mu| = 0.7748 au, 1.9692 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -1805,49 +1812,49 @@ mu = ( 0.0000, 0.7748, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.159755E+01 - main loop : 0.413978E+02 - epilogue : 0.852420E-01 - total : 0.430806E+02 - cputime/step: 0.487033E+00 ( 85 evalulations, 38 linesearches) + prologue : 0.151274E+01 + main loop : 0.634535E+02 + epilogue : 0.881830E-01 + total : 0.650544E+02 + cputime/step: 0.746512E+00 ( 85 evalulations, 38 linesearches) Time spent doing total step percent - total time : 0.430824E+02 0.506852E+00 100.0 % - i/o time : 0.206119E+00 0.242493E-02 0.5 % - FFTs : 0.749193E+01 0.881403E-01 17.4 % - dot products : 0.324597E+00 0.381879E-02 0.8 % - geodesic : 0.415948E+00 0.489351E-02 1.0 % - ffm_dgemm : 0.382271E-01 0.449730E-03 0.1 % - fmf_dgemm : 0.322441E+00 0.379343E-02 0.7 % - mmm_dgemm : 0.746997E-03 0.878820E-05 0.0 % - m_diagonalize : 0.103397E-02 0.121644E-04 0.0 % - exchange correlation : 0.106529E+02 0.125328E+00 24.7 % - local pseudopotentials : 0.266800E-02 0.313882E-04 0.0 % - non-local pseudopotentials : 0.308250E+00 0.362647E-02 0.7 % - hartree potentials : 0.643437E+00 0.756984E-02 1.5 % - ion-ion interaction : 0.116070E-01 0.136553E-03 0.0 % - structure factors : 0.490657E-01 0.577243E-03 0.1 % + total time : 0.650564E+02 0.765369E+00 100.0 % + i/o time : 0.188760E+00 0.222071E-02 0.3 % + FFTs : 0.147050E+02 0.173000E+00 22.6 % + dot products : 0.302889E+00 0.356340E-02 0.5 % + geodesic : 0.269478E+00 0.317033E-02 0.4 % + ffm_dgemm : 0.429741E-01 0.505578E-03 0.1 % + fmf_dgemm : 0.165201E+00 0.194354E-02 0.3 % + mmm_dgemm : 0.958000E-03 0.112706E-04 0.0 % + m_diagonalize : 0.104497E-02 0.122938E-04 0.0 % + exchange correlation : 0.163884E+02 0.192805E+00 25.2 % + local pseudopotentials : 0.209900E-02 0.246941E-04 0.0 % + non-local pseudopotentials : 0.248648E+00 0.292527E-02 0.4 % + hartree potentials : 0.506993E+00 0.596462E-02 0.8 % + ion-ion interaction : 0.854700E-02 0.100553E-03 0.0 % + structure factors : 0.510597E-01 0.600702E-03 0.1 % phase factors : 0.900000E-05 0.105882E-06 0.0 % - masking and packing : 0.371697E+01 0.437291E-01 8.6 % - queue fft : 0.217725E+02 0.256147E+00 50.5 % - queue fft (serial) : 0.767567E+01 0.903020E-01 17.8 % - queue fft (message passing): 0.131979E+02 0.155270E+00 30.6 % - HFX potential : 0.213295E+02 0.250935E+00 49.5 % - non-local psp FFM : 0.139369E+00 0.163964E-02 0.3 % - non-local psp FMF : 0.117497E+00 0.138232E-02 0.3 % - non-local psp FFM A : 0.434928E-01 0.511680E-03 0.1 % - non-local psp FFM B : 0.487710E-01 0.573777E-03 0.1 % + masking and packing : 0.316342E+01 0.372167E-01 4.9 % + queue fft : 0.377447E+02 0.444055E+00 58.0 % + queue fft (serial) : 0.257780E+02 0.303271E+00 39.6 % + queue fft (message passing): 0.112444E+02 0.132287E+00 17.3 % + HFX potential : 0.318418E+02 0.374609E+00 48.9 % + non-local psp FFM : 0.154673E+00 0.181968E-02 0.2 % + non-local psp FMF : 0.423100E-01 0.497765E-03 0.1 % + non-local psp FFM A : 0.422188E-01 0.496692E-03 0.1 % + non-local psp FFM B : 0.641150E-01 0.754294E-03 0.1 % == HFX Counters == HFX Evalulations = 85 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:30:27 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:11:19 2022 <<< Line search: - step= 1.00 grad=-1.0D-02 hess= 8.5D-03 energy= -17.165959 mode=downhill - new step= 0.61 predicted energy= -17.167261 + step= 1.00 grad=-1.0D-02 hess= 8.5D-03 energy= -17.165958 mode=downhill + new step= 0.61 predicted energy= -17.167260 -------- Step 1 @@ -1861,9 +1868,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000001 -0.10213481 -0.00000000 - 2 H 1.0000 -0.75151372 0.48931741 0.00000000 - 3 H 1.0000 0.75151373 0.48931741 0.00000000 + 1 O 8.0000 -0.00000000 -0.10214064 0.00000000 + 2 H 1.0000 -0.75152355 0.48932032 -0.00000000 + 3 H 1.0000 0.75152355 0.48932032 -0.00000000 Atomic Mass ----------- @@ -1872,13 +1879,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2054368849 + Effective nuclear repulsion energy (a.u.) 9.2053107850 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000759 0.3052971415 -0.0000000000 + -0.0000000643 0.3052200940 0.0000000000 **************************************************** * * @@ -1895,14 +1902,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:30:27 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:11:19 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -1976,43 +1983,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:30:29 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:11:20 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716707283E+02 -0.10180E-03 0.82122E-02 - 20 -0.1716728496E+02 -0.33115E-05 0.13922E-04 - 30 -0.1716729442E+02 -0.17382E-06 0.23553E-06 - 40 -0.1716729464E+02 -0.92634E-07 0.16102E-08 + 10 -0.1716707189E+02 -0.10184E-03 0.82168E-02 + 20 -0.1716728408E+02 -0.33119E-05 0.13925E-04 + 30 -0.1716729354E+02 -0.17385E-06 0.23549E-06 + 40 -0.1716729376E+02 -0.92651E-07 0.16085E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:31:02 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:12:14 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1716729464E+02 ( -0.57224E+01/ion) - total orbital energy: -0.4674132925E+01 ( -0.11685E+01/electron) - hartree energy : 0.1690618920E+02 ( 0.42265E+01/electron) - exc-corr energy : -0.3245223238E+01 ( -0.81131E+00/electron) - HF exchange energy : -0.9853551065E+00 ( -0.24634E+00/electron) - ion-ion energy : 0.2464833607E+01 ( 0.82161E+00/ion) + total energy : -0.1716729376E+02 ( -0.57224E+01/ion) + total orbital energy: -0.4674105478E+01 ( -0.11685E+01/electron) + hartree energy : 0.1690611388E+02 ( 0.42265E+01/electron) + exc-corr energy : -0.3245213532E+01 ( -0.81130E+00/electron) + HF exchange energy : -0.9853515386E+00 ( -0.24634E+00/electron) + ion-ion energy : 0.2464738220E+01 ( 0.82158E+00/ion) - kinetic (planewave) : 0.1223336476E+02 ( 0.30583E+01/electron) - V_local (planewave) : -0.4337715992E+02 ( -0.10844E+02/electron) - V_nl (planewave) : -0.1163943946E+01 ( -0.29099E+00/electron) - V_Coul (planewave) : 0.3381237840E+02 ( 0.84531E+01/electron) - V_xc. (planewave) : -0.4208062009E+01 ( -0.10520E+01/electron) - K.S. HFX energy : -0.1970710213E+01 ( -0.49268E+00/electron) - Virial Coefficient : -0.1220987665E+01 + kinetic (planewave) : 0.1223331017E+02 ( 0.30583E+01/electron) + V_local (planewave) : -0.4337696755E+02 ( -0.10844E+02/electron) + V_nl (planewave) : -0.1163923404E+01 ( -0.29098E+00/electron) + V_Coul (planewave) : 0.3381222776E+02 ( 0.84531E+01/electron) + V_xc. (planewave) : -0.4208049372E+01 ( -0.10520E+01/electron) + K.S. HFX energy : -0.1970703077E+01 ( -0.49268E+00/electron) + Virial Coefficient : -0.1220986991E+01 orbital energies: - -0.3290642E+00 ( -8.954eV) - -0.4092224E+00 ( -11.136eV) - -0.5499186E+00 ( -14.964eV) - -0.1048861E+01 ( -28.541eV) + -0.3290631E+00 ( -8.954eV) + -0.4092213E+00 ( -11.136eV) + -0.5499129E+00 ( -14.964eV) + -0.1048855E+01 ( -28.541eV) - Total PSPW energy : -0.1716729464E+02 + Total PSPW energy : -0.1716729376E+02 === Spin Contamination === @@ -2027,7 +2034,7 @@ Time spent doing total step percent spin up ( -0.0000, -0.0058, 0.0000 ) spin down ( -0.0000, -0.0058, 0.0000 ) total ( -0.0000, -0.0058, 0.0000 ) -ionic ( -0.0000, 0.0864, 0.0000 ) +ionic ( -0.0000, 0.0864, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2036,19 +2043,19 @@ mu = ( 0.0000, 0.7380, -0.0000 ) au |mu| = 0.7380 au, 1.8757 Debye -Translation force removed: ( 0.00000 0.01669 0.00000) +Translation force removed: ( 0.00000 0.01670 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.007163 0.000000 ) - 2 H ( 0.013072 -0.028645 -0.000000 ) - 3 H ( -0.013072 -0.028645 -0.000000 ) + 1 O ( 0.000000 0.007167 0.000000 ) + 2 H ( 0.013081 -0.028659 -0.000000 ) + 3 H ( -0.013081 -0.028659 -0.000000 ) C.O.M. ( 0.000000 -0.000000 -0.000000 ) =============================================== - |F| = 0.451011E-01 - |F|/nion = 0.150337E-01 - max|Fatom|= 0.314865E-01 ( 1.619eV/Angstrom) + |F| = 0.451255E-01 + |F|/nion = 0.150418E-01 + max|Fatom|= 0.315035E-01 ( 1.620eV/Angstrom) @@ -2061,50 +2068,50 @@ Translation force removed: ( 0.00000 0.01669 0.00000) == Timing == cputime in seconds - prologue : 0.164801E+01 - main loop : 0.335629E+02 - epilogue : 0.877290E-01 - total : 0.352987E+02 - cputime/step: 0.453553E+00 ( 74 evalulations, 32 linesearches) + prologue : 0.161663E+01 + main loop : 0.538518E+02 + epilogue : 0.804150E-01 + total : 0.555488E+02 + cputime/step: 0.737695E+00 ( 73 evalulations, 32 linesearches) Time spent doing total step percent - total time : 0.353005E+02 0.477034E+00 100.0 % - i/o time : 0.231229E+00 0.312472E-02 0.7 % - FFTs : 0.617045E+01 0.833844E-01 17.5 % - dot products : 0.243613E+00 0.329207E-02 0.7 % - geodesic : 0.314038E+00 0.424376E-02 0.9 % - ffm_dgemm : 0.278911E-01 0.376906E-03 0.1 % - fmf_dgemm : 0.257649E+00 0.348174E-02 0.7 % - mmm_dgemm : 0.576994E-03 0.779722E-05 0.0 % - m_diagonalize : 0.895972E-03 0.121077E-04 0.0 % - exchange correlation : 0.888827E+01 0.120112E+00 25.2 % - local pseudopotentials : 0.867400E-02 0.117216E-03 0.0 % - non-local pseudopotentials : 0.255318E+00 0.345024E-02 0.7 % - hartree potentials : 0.546719E+00 0.738809E-02 1.5 % - ion-ion interaction : 0.122700E-01 0.165811E-03 0.0 % - structure factors : 0.441767E-01 0.596983E-03 0.1 % - phase factors : 0.189990E-04 0.256743E-06 0.0 % - masking and packing : 0.299283E+01 0.404437E-01 8.5 % - queue fft : 0.175269E+02 0.236850E+00 49.7 % - queue fft (serial) : 0.625463E+01 0.845220E-01 17.7 % - queue fft (message passing): 0.105689E+02 0.142822E+00 29.9 % - HFX potential : 0.171000E+02 0.231081E+00 48.4 % - non-local psp FFM : 0.115292E+00 0.155800E-02 0.3 % - non-local psp FMF : 0.947700E-01 0.128068E-02 0.3 % - non-local psp FFM A : 0.362088E-01 0.489308E-03 0.1 % - non-local psp FFM B : 0.413790E-01 0.559176E-03 0.1 % + total time : 0.555512E+02 0.760976E+00 100.0 % + i/o time : 0.201219E+00 0.275642E-02 0.4 % + FFTs : 0.124507E+02 0.170558E+00 22.4 % + dot products : 0.236316E+00 0.323721E-02 0.4 % + geodesic : 0.196235E+00 0.268815E-02 0.4 % + ffm_dgemm : 0.334911E-01 0.458782E-03 0.1 % + fmf_dgemm : 0.128762E+00 0.176386E-02 0.2 % + mmm_dgemm : 0.751998E-03 0.103013E-04 0.0 % + m_diagonalize : 0.901971E-03 0.123558E-04 0.0 % + exchange correlation : 0.138919E+02 0.190300E+00 25.0 % + local pseudopotentials : 0.580500E-02 0.795205E-04 0.0 % + non-local pseudopotentials : 0.211680E+00 0.289973E-02 0.4 % + hartree potentials : 0.454355E+00 0.622404E-02 0.8 % + ion-ion interaction : 0.125270E-01 0.171603E-03 0.0 % + structure factors : 0.474097E-01 0.649448E-03 0.1 % + phase factors : 0.900000E-05 0.123288E-06 0.0 % + masking and packing : 0.268625E+01 0.367979E-01 4.8 % + queue fft : 0.321281E+02 0.440111E+00 57.8 % + queue fft (serial) : 0.219907E+02 0.301242E+00 39.6 % + queue fft (message passing): 0.952715E+01 0.130509E+00 17.2 % + HFX potential : 0.270869E+02 0.371054E+00 48.8 % + non-local psp FFM : 0.124438E+00 0.170463E-02 0.2 % + non-local psp FMF : 0.371950E-01 0.509521E-03 0.1 % + non-local psp FFM A : 0.336568E-01 0.461052E-03 0.1 % + non-local psp FFM B : 0.534510E-01 0.732205E-03 0.1 % == HFX Counters == - HFX Evalulations = 74 + HFX Evalulations = 73 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:31:02 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:12:14 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -17.16729464 -3.2D-03 0.02864 0.01503 0.06262 0.11241 176.9 +@ 1 -17.16729376 -3.2D-03 0.02866 0.01504 0.06261 0.11239 299.0 **************************************************** @@ -2122,14 +2129,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:31:02 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:12:14 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2203,43 +2210,43 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:31:04 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:12:16 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716725194E+02 -0.11040E-03 0.12930E-01 - 20 -0.1716747597E+02 -0.26431E-05 0.90041E-05 - 30 -0.1716748246E+02 -0.10086E-06 0.23613E-06 - 40 -0.1716748254E+02 -0.75463E-07 0.26412E-09 + 10 -0.1716725207E+02 -0.11036E-03 0.12923E-01 + 20 -0.1716747605E+02 -0.26437E-05 0.90049E-05 + 30 -0.1716748255E+02 -0.10093E-06 0.23635E-06 + 40 -0.1716748262E+02 -0.75523E-07 0.26459E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:31:35 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:13:09 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1716748254E+02 ( -0.57225E+01/ion) - total orbital energy: -0.4752466982E+01 ( -0.11881E+01/electron) - hartree energy : 0.1713289837E+02 ( 0.42832E+01/electron) - exc-corr energy : -0.3274712420E+01 ( -0.81868E+00/electron) - HF exchange energy : -0.9961530057E+00 ( -0.24904E+00/electron) - ion-ion energy : 0.2749995053E+01 ( 0.91667E+00/ion) + total energy : -0.1716748262E+02 ( -0.57225E+01/ion) + total orbital energy: -0.4752477873E+01 ( -0.11881E+01/electron) + hartree energy : 0.1713290864E+02 ( 0.42832E+01/electron) + exc-corr energy : -0.3274713746E+01 ( -0.81868E+00/electron) + HF exchange energy : -0.9961534633E+00 ( -0.24904E+00/electron) + ion-ion energy : 0.2750015284E+01 ( 0.91667E+00/ion) - kinetic (planewave) : 0.1240904515E+02 ( 0.31023E+01/electron) - V_local (planewave) : -0.4395502251E+02 ( -0.10989E+02/electron) - V_nl (planewave) : -0.1233533171E+01 ( -0.30838E+00/electron) - V_Coul (planewave) : 0.3426579674E+02 ( 0.85664E+01/electron) - V_xc. (planewave) : -0.4246447175E+01 ( -0.10616E+01/electron) - K.S. HFX energy : -0.1992306011E+01 ( -0.49808E+00/electron) - Virial Coefficient : -0.1222431375E+01 + kinetic (planewave) : 0.1240904282E+02 ( 0.31023E+01/electron) + V_local (planewave) : -0.4395505462E+02 ( -0.10989E+02/electron) + V_nl (planewave) : -0.1233527546E+01 ( -0.30838E+00/electron) + V_Coul (planewave) : 0.3426581729E+02 ( 0.85665E+01/electron) + V_xc. (planewave) : -0.4246448892E+01 ( -0.10616E+01/electron) + K.S. HFX energy : -0.1992306927E+01 ( -0.49808E+00/electron) + Virial Coefficient : -0.1222432220E+01 orbital energies: - -0.3317576E+00 ( -9.028eV) - -0.4069411E+00 ( -11.074eV) - -0.5728807E+00 ( -15.589eV) - -0.1064654E+01 ( -28.971eV) + -0.3317585E+00 ( -9.028eV) + -0.4069496E+00 ( -11.074eV) + -0.5728727E+00 ( -15.589eV) + -0.1064658E+01 ( -28.971eV) - Total PSPW energy : -0.1716748254E+02 + Total PSPW energy : -0.1716748262E+02 === Spin Contamination === @@ -2251,16 +2258,16 @@ Time spent doing total step percent == Center of Charge == -spin up ( -0.0000, 0.0323, 0.0000 ) -spin down ( -0.0000, 0.0323, 0.0000 ) - total ( -0.0000, 0.0323, 0.0000 ) -ionic ( -0.0000, 0.1212, 0.0000 ) +spin up ( -0.0000, 0.0322, 0.0000 ) +spin down ( -0.0000, 0.0322, 0.0000 ) + total ( -0.0000, 0.0322, 0.0000 ) +ionic ( -0.0000, 0.1212, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.7115, -0.0000 ) au -|mu| = 0.7115 au, 1.8084 Debye +mu = ( 0.0000, 0.7116, -0.0000 ) au +|mu| = 0.7116 au, 1.8085 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -2271,46 +2278,46 @@ mu = ( 0.0000, 0.7115, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.156086E+01 - main loop : 0.314554E+02 - epilogue : 0.845970E-01 - total : 0.331008E+02 - cputime/step: 0.443033E+00 ( 71 evalulations, 31 linesearches) + prologue : 0.156531E+01 + main loop : 0.531848E+02 + epilogue : 0.969970E-01 + total : 0.548471E+02 + cputime/step: 0.749082E+00 ( 71 evalulations, 31 linesearches) Time spent doing total step percent - total time : 0.331027E+02 0.466235E+00 100.0 % - i/o time : 0.179993E+00 0.253511E-02 0.5 % - FFTs : 0.579934E+01 0.816809E-01 17.5 % - dot products : 0.223765E+00 0.315162E-02 0.7 % - geodesic : 0.304145E+00 0.428373E-02 0.9 % - ffm_dgemm : 0.275211E-01 0.387621E-03 0.1 % - fmf_dgemm : 0.249955E+00 0.352049E-02 0.8 % - mmm_dgemm : 0.539995E-03 0.760556E-05 0.0 % - m_diagonalize : 0.809973E-03 0.114081E-04 0.0 % - exchange correlation : 0.837805E+01 0.118001E+00 25.3 % - local pseudopotentials : 0.214900E-02 0.302676E-04 0.0 % - non-local pseudopotentials : 0.238316E+00 0.335656E-02 0.7 % - hartree potentials : 0.498805E+00 0.702542E-02 1.5 % - ion-ion interaction : 0.879500E-02 0.123873E-03 0.0 % - structure factors : 0.385257E-01 0.542616E-03 0.1 % - phase factors : 0.100000E-04 0.140845E-06 0.0 % - masking and packing : 0.276712E+01 0.389736E-01 8.4 % - queue fft : 0.164027E+02 0.231025E+00 49.6 % - queue fft (serial) : 0.587676E+01 0.827712E-01 17.8 % - queue fft (message passing): 0.986970E+01 0.139010E+00 29.8 % - HFX potential : 0.159618E+02 0.224813E+00 48.2 % - non-local psp FFM : 0.112666E+00 0.158685E-02 0.3 % - non-local psp FMF : 0.885660E-01 0.124741E-02 0.3 % - non-local psp FFM A : 0.353318E-01 0.497631E-03 0.1 % - non-local psp FFM B : 0.408240E-01 0.574986E-03 0.1 % + total time : 0.548493E+02 0.772526E+00 100.0 % + i/o time : 0.210926E+00 0.297079E-02 0.4 % + FFTs : 0.122838E+02 0.173011E+00 22.4 % + dot products : 0.243595E+00 0.343092E-02 0.4 % + geodesic : 0.204012E+00 0.287341E-02 0.4 % + ffm_dgemm : 0.363451E-01 0.511902E-03 0.1 % + fmf_dgemm : 0.132440E+00 0.186535E-02 0.2 % + mmm_dgemm : 0.793999E-03 0.111831E-04 0.0 % + m_diagonalize : 0.857972E-03 0.120841E-04 0.0 % + exchange correlation : 0.136598E+02 0.192391E+00 24.9 % + local pseudopotentials : 0.260200E-02 0.366479E-04 0.0 % + non-local pseudopotentials : 0.221244E+00 0.311611E-02 0.4 % + hartree potentials : 0.443291E+00 0.624353E-02 0.8 % + ion-ion interaction : 0.947100E-02 0.133394E-03 0.0 % + structure factors : 0.467018E-01 0.657771E-03 0.1 % + phase factors : 0.109990E-04 0.154915E-06 0.0 % + masking and packing : 0.266678E+01 0.375603E-01 4.9 % + queue fft : 0.317330E+02 0.446943E+00 57.9 % + queue fft (serial) : 0.216685E+02 0.305191E+00 39.5 % + queue fft (message passing): 0.946181E+01 0.133265E+00 17.3 % + HFX potential : 0.267401E+02 0.376622E+00 48.8 % + non-local psp FFM : 0.130107E+00 0.183249E-02 0.2 % + non-local psp FMF : 0.420780E-01 0.592648E-03 0.1 % + non-local psp FFM A : 0.354198E-01 0.498871E-03 0.1 % + non-local psp FFM B : 0.533520E-01 0.751437E-03 0.1 % == HFX Counters == HFX Evalulations = 71 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:31:36 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:13:09 2022 <<< Line search: step= 1.00 grad=-2.7D-03 hess= 2.5D-03 energy= -17.167483 mode=downhill new step= 0.54 predicted energy= -17.168026 @@ -2327,9 +2334,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08631171 -0.00000000 - 2 H 1.0000 -0.74359270 0.48140585 0.00000000 - 3 H 1.0000 0.74359271 0.48140585 0.00000000 + 1 O 8.0000 -0.00000000 -0.08631927 0.00000000 + 2 H 1.0000 -0.74358282 0.48140964 -0.00000000 + 3 H 1.0000 0.74358282 0.48140964 -0.00000000 Atomic Mass ----------- @@ -2338,13 +2345,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4060464164 + Effective nuclear repulsion energy (a.u.) 9.4060605186 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000476 0.5146065164 -0.0000000000 + -0.0000000407 0.5145064077 0.0000000000 **************************************************** * * @@ -2361,14 +2368,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:31:36 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:13:09 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2442,14 +2449,14 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:31:37 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:13:10 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716800086E+02 -0.23635E-04 0.28024E-02 - 20 -0.1716804863E+02 -0.54588E-06 0.18857E-05 - 30 -0.1716804972E+02 -0.97666E-07 0.24218E-07 + 10 -0.1716800090E+02 -0.23609E-04 0.27988E-02 + 20 -0.1716804862E+02 -0.54558E-06 0.18845E-05 + 30 -0.1716804972E+02 -0.97622E-07 0.24219E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:32:06 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:13:53 2022 <<< == Summary Of Results == @@ -2457,25 +2464,25 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1716804972E+02 ( -0.57227E+01/ion) - total orbital energy: -0.4715846357E+01 ( -0.11790E+01/electron) - hartree energy : 0.1702657278E+02 ( 0.42566E+01/electron) - exc-corr energy : -0.3260813642E+01 ( -0.81520E+00/electron) - HF exchange energy : -0.9910819515E+00 ( -0.24777E+00/electron) - ion-ion energy : 0.2615743868E+01 ( 0.87191E+00/ion) + total orbital energy: -0.4715851841E+01 ( -0.11790E+01/electron) + hartree energy : 0.1702657953E+02 ( 0.42566E+01/electron) + exc-corr energy : -0.3260814506E+01 ( -0.81520E+00/electron) + HF exchange energy : -0.9910822525E+00 ( -0.24777E+00/electron) + ion-ion energy : 0.2615755546E+01 ( 0.87192E+00/ion) - kinetic (planewave) : 0.1232546257E+02 ( 0.30814E+01/electron) - V_local (planewave) : -0.4368349258E+02 ( -0.10921E+02/electron) - V_nl (planewave) : -0.1200440756E+01 ( -0.30011E+00/electron) - V_Coul (planewave) : 0.3405314555E+02 ( 0.85133E+01/electron) - V_xc. (planewave) : -0.4228357233E+01 ( -0.10571E+01/electron) - K.S. HFX energy : -0.1982163903E+01 ( -0.49554E+00/electron) - Virial Coefficient : -0.1221791469E+01 + kinetic (planewave) : 0.1232546370E+02 ( 0.30814E+01/electron) + V_local (planewave) : -0.4368351238E+02 ( -0.10921E+02/electron) + V_nl (planewave) : -0.1200439354E+01 ( -0.30011E+00/electron) + V_Coul (planewave) : 0.3405315906E+02 ( 0.85133E+01/electron) + V_xc. (planewave) : -0.4228358357E+01 ( -0.10571E+01/electron) + K.S. HFX energy : -0.1982164505E+01 ( -0.49554E+00/electron) + Virial Coefficient : -0.1221791845E+01 orbital energies: - -0.3305224E+00 ( -8.994eV) - -0.4080847E+00 ( -11.105eV) - -0.5620329E+00 ( -15.294eV) - -0.1057283E+01 ( -28.770eV) + -0.3305228E+00 ( -8.994eV) + -0.4080883E+00 ( -11.105eV) + -0.5620298E+00 ( -15.294eV) + -0.1057285E+01 ( -28.770eV) Total PSPW energy : -0.1716804972E+02 @@ -2492,7 +2499,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0146, 0.0000 ) spin down ( -0.0000, 0.0146, 0.0000 ) total ( -0.0000, 0.0146, 0.0000 ) -ionic ( -0.0000, 0.1051, 0.0000 ) +ionic ( -0.0000, 0.1051, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2501,19 +2508,19 @@ mu = ( 0.0000, 0.7243, -0.0000 ) au |mu| = 0.7243 au, 1.8408 Debye -Translation force removed: ( 0.00000 0.00027 0.00000) +Translation force removed: ( 0.00000 0.00028 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.000107 0.000000 ) - 2 H ( 0.000191 -0.000429 -0.000000 ) - 3 H ( -0.000191 -0.000429 -0.000000 ) - C.O.M. ( -0.000000 0.000000 -0.000000 ) + 1 O ( 0.000000 0.000108 0.000000 ) + 2 H ( 0.000187 -0.000432 -0.000000 ) + 3 H ( -0.000187 -0.000432 -0.000000 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.672190E-03 - |F|/nion = 0.224063E-03 - max|Fatom|= 0.469230E-03 ( 0.024eV/Angstrom) + |F| = 0.674175E-03 + |F|/nion = 0.224725E-03 + max|Fatom|= 0.470567E-03 ( 0.024eV/Angstrom) @@ -2526,50 +2533,50 @@ Translation force removed: ( 0.00000 0.00027 0.00000) == Timing == cputime in seconds - prologue : 0.162146E+01 - main loop : 0.284890E+02 - epilogue : 0.879190E-01 - total : 0.301984E+02 - cputime/step: 0.499807E+00 ( 57 evalulations, 25 linesearches) + prologue : 0.153326E+01 + main loop : 0.429380E+02 + epilogue : 0.929910E-01 + total : 0.445642E+02 + cputime/step: 0.753298E+00 ( 57 evalulations, 25 linesearches) Time spent doing total step percent - total time : 0.302002E+02 0.529829E+00 100.0 % - i/o time : 0.184797E+00 0.324205E-02 0.6 % - FFTs : 0.523018E+01 0.917575E-01 17.3 % - dot products : 0.214038E+00 0.375506E-02 0.7 % - geodesic : 0.267240E+00 0.468842E-02 0.9 % - ffm_dgemm : 0.249701E-01 0.438071E-03 0.1 % - fmf_dgemm : 0.217576E+00 0.381712E-02 0.7 % - mmm_dgemm : 0.479997E-03 0.842100E-05 0.0 % - m_diagonalize : 0.660977E-03 0.115961E-04 0.0 % - exchange correlation : 0.733967E+01 0.128766E+00 24.3 % - local pseudopotentials : 0.497200E-02 0.872281E-04 0.0 % - non-local pseudopotentials : 0.218568E+00 0.383453E-02 0.7 % - hartree potentials : 0.454907E+00 0.798083E-02 1.5 % - ion-ion interaction : 0.108710E-01 0.190719E-03 0.0 % - structure factors : 0.363518E-01 0.637751E-03 0.1 % + total time : 0.445664E+02 0.781867E+00 100.0 % + i/o time : 0.198249E+00 0.347805E-02 0.4 % + FFTs : 0.989593E+01 0.173613E+00 22.2 % + dot products : 0.194801E+00 0.341757E-02 0.4 % + geodesic : 0.161950E+00 0.284123E-02 0.4 % + ffm_dgemm : 0.301301E-01 0.528598E-03 0.1 % + fmf_dgemm : 0.106129E+00 0.186191E-02 0.2 % + mmm_dgemm : 0.628998E-03 0.110351E-04 0.0 % + m_diagonalize : 0.700979E-03 0.122979E-04 0.0 % + exchange correlation : 0.109686E+02 0.192432E+00 24.6 % + local pseudopotentials : 0.582300E-02 0.102158E-03 0.0 % + non-local pseudopotentials : 0.176450E+00 0.309561E-02 0.4 % + hartree potentials : 0.369697E+00 0.648592E-02 0.8 % + ion-ion interaction : 0.105310E-01 0.184754E-03 0.0 % + structure factors : 0.393288E-01 0.689979E-03 0.1 % phase factors : 0.899900E-05 0.157877E-06 0.0 % - masking and packing : 0.257502E+01 0.451758E-01 8.5 % - queue fft : 0.149819E+02 0.262840E+00 49.6 % - queue fft (serial) : 0.523510E+01 0.918439E-01 17.3 % - queue fft (message passing): 0.913235E+01 0.160217E+00 30.2 % - HFX potential : 0.146555E+02 0.257114E+00 48.5 % - non-local psp FFM : 0.971180E-01 0.170383E-02 0.3 % - non-local psp FMF : 0.793770E-01 0.139258E-02 0.3 % - non-local psp FFM A : 0.300199E-01 0.526664E-03 0.1 % - non-local psp FFM B : 0.339920E-01 0.596351E-03 0.1 % + masking and packing : 0.216149E+01 0.379209E-01 4.9 % + queue fft : 0.256491E+02 0.449984E+00 57.6 % + queue fft (serial) : 0.175395E+02 0.307711E+00 39.4 % + queue fft (message passing): 0.762080E+01 0.133698E+00 17.1 % + HFX potential : 0.216198E+02 0.379295E+00 48.5 % + non-local psp FFM : 0.104529E+00 0.183384E-02 0.2 % + non-local psp FMF : 0.300580E-01 0.527333E-03 0.1 % + non-local psp FFM A : 0.288579E-01 0.506278E-03 0.1 % + non-local psp FFM B : 0.439090E-01 0.770334E-03 0.1 % == HFX Counters == HFX Evalulations = 57 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:32:06 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:13:53 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -17.16804972 -7.6D-04 0.00043 0.00022 0.01410 0.02990 240.3 +@ 2 -17.16804972 -7.6D-04 0.00043 0.00022 0.01411 0.02990 398.4 ok ok **************************************************** @@ -2587,14 +2594,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:32:06 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:13:54 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2668,41 +2675,41 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:32:07 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:13:55 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716805006E+02 -0.17178E-07 0.88241E-06 - 20 -0.1716805008E+02 -0.13625E-07 0.13060E-09 + 10 -0.1716805006E+02 -0.17544E-07 0.92498E-06 + 20 -0.1716805007E+02 -0.13918E-07 0.13615E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:32:20 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:14:16 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1716805008E+02 ( -0.57227E+01/ion) - total orbital energy: -0.4716381560E+01 ( -0.11791E+01/electron) - hartree energy : 0.1702851199E+02 ( 0.42571E+01/electron) - exc-corr energy : -0.3261072956E+01 ( -0.81527E+00/electron) - HF exchange energy : -0.9911767759E+00 ( -0.24779E+00/electron) - ion-ion energy : 0.2618045140E+01 ( 0.87268E+00/ion) + total energy : -0.1716805007E+02 ( -0.57227E+01/ion) + total orbital energy: -0.4716384075E+01 ( -0.11791E+01/electron) + hartree energy : 0.1702850782E+02 ( 0.42571E+01/electron) + exc-corr energy : -0.3261072278E+01 ( -0.81527E+00/electron) + HF exchange energy : -0.9911765451E+00 ( -0.24779E+00/electron) + ion-ion energy : 0.2618043925E+01 ( 0.87268E+00/ion) - kinetic (planewave) : 0.1232697221E+02 ( 0.30817E+01/electron) - V_local (planewave) : -0.4368831804E+02 ( -0.10922E+02/electron) - V_nl (planewave) : -0.1201011642E+01 ( -0.30025E+00/electron) - V_Coul (planewave) : 0.3405702398E+02 ( 0.85143E+01/electron) - V_xc. (planewave) : -0.4228694514E+01 ( -0.10572E+01/electron) - K.S. HFX energy : -0.1982353552E+01 ( -0.49559E+00/electron) - Virial Coefficient : -0.1221792340E+01 + kinetic (planewave) : 0.1232696957E+02 ( 0.30817E+01/electron) + V_local (planewave) : -0.4368831028E+02 ( -0.10922E+02/electron) + V_nl (planewave) : -0.1201012291E+01 ( -0.30025E+00/electron) + V_Coul (planewave) : 0.3405701564E+02 ( 0.85143E+01/electron) + V_xc. (planewave) : -0.4228693631E+01 ( -0.10572E+01/electron) + K.S. HFX energy : -0.1982353090E+01 ( -0.49559E+00/electron) + Virial Coefficient : -0.1221792629E+01 orbital energies: - -0.3305347E+00 ( -8.994eV) - -0.4080514E+00 ( -11.104eV) - -0.5622092E+00 ( -15.299eV) - -0.1057395E+01 ( -28.773eV) + -0.3305351E+00 ( -8.994eV) + -0.4080518E+00 ( -11.104eV) + -0.5622094E+00 ( -15.299eV) + -0.1057396E+01 ( -28.773eV) - Total PSPW energy : -0.1716805008E+02 + Total PSPW energy : -0.1716805007E+02 === Spin Contamination === @@ -2717,13 +2724,13 @@ Time spent doing total step percent spin up ( 0.0000, 0.0149, 0.0000 ) spin down ( 0.0000, 0.0149, 0.0000 ) total ( 0.0000, 0.0149, 0.0000 ) -ionic ( 0.0000, 0.1054, 0.0000 ) +ionic ( 0.0000, 0.1054, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.0000, 0.7239, -0.0000 ) au -|mu| = 0.7239 au, 1.8399 Debye +|mu| = 0.7239 au, 1.8400 Debye output psi filename:./pspw_b3lyp_H2O1.movecs @@ -2734,48 +2741,48 @@ mu = ( -0.0000, 0.7239, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.162886E+01 - main loop : 0.126538E+02 - epilogue : 0.861420E-01 - total : 0.143688E+02 - cputime/step: 0.468660E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.155617E+01 + main loop : 0.212116E+02 + epilogue : 0.951670E-01 + total : 0.228630E+02 + cputime/step: 0.785617E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.143707E+02 0.532248E+00 100.0 % - i/o time : 0.193847E+00 0.717952E-02 1.3 % - FFTs : 0.232568E+01 0.861364E-01 16.2 % - dot products : 0.933757E-01 0.345836E-02 0.6 % - geodesic : 0.120060E+00 0.444667E-02 0.8 % - ffm_dgemm : 0.117160E-01 0.433927E-03 0.1 % - fmf_dgemm : 0.995798E-01 0.368814E-02 0.7 % - mmm_dgemm : 0.241999E-03 0.896293E-05 0.0 % - m_diagonalize : 0.304989E-03 0.112959E-04 0.0 % - exchange correlation : 0.330646E+01 0.122462E+00 23.0 % - local pseudopotentials : 0.217200E-02 0.804444E-04 0.0 % - non-local pseudopotentials : 0.909350E-01 0.336796E-02 0.6 % - hartree potentials : 0.254916E+00 0.944132E-02 1.8 % - ion-ion interaction : 0.457200E-02 0.169333E-03 0.0 % - structure factors : 0.154619E-01 0.572663E-03 0.1 % - phase factors : 0.800000E-05 0.296296E-06 0.0 % - masking and packing : 0.112181E+01 0.415486E-01 7.8 % - queue fft : 0.661867E+01 0.245136E+00 46.1 % - queue fft (serial) : 0.237215E+01 0.878575E-01 16.5 % - queue fft (message passing): 0.397781E+01 0.147326E+00 27.7 % - HFX potential : 0.638823E+01 0.236601E+00 44.5 % - non-local psp FFM : 0.423230E-01 0.156752E-02 0.3 % - non-local psp FMF : 0.341670E-01 0.126544E-02 0.2 % - non-local psp FFM A : 0.131389E-01 0.486627E-03 0.1 % - non-local psp FFM B : 0.141350E-01 0.523519E-03 0.1 % + total time : 0.228653E+02 0.846864E+00 100.0 % + i/o time : 0.194854E+00 0.721681E-02 0.9 % + FFTs : 0.490188E+01 0.181551E+00 21.4 % + dot products : 0.927947E-01 0.343684E-02 0.4 % + geodesic : 0.710520E-01 0.263156E-02 0.3 % + ffm_dgemm : 0.123540E-01 0.457557E-03 0.1 % + fmf_dgemm : 0.468009E-01 0.173337E-02 0.2 % + mmm_dgemm : 0.299000E-03 0.110741E-04 0.0 % + m_diagonalize : 0.374991E-03 0.138886E-04 0.0 % + exchange correlation : 0.538071E+01 0.199286E+00 23.5 % + local pseudopotentials : 0.214400E-02 0.794074E-04 0.0 % + non-local pseudopotentials : 0.823140E-01 0.304867E-02 0.4 % + hartree potentials : 0.221634E+00 0.820865E-02 1.0 % + ion-ion interaction : 0.566700E-02 0.209889E-03 0.0 % + structure factors : 0.189579E-01 0.702144E-03 0.1 % + phase factors : 0.900000E-05 0.333333E-06 0.0 % + masking and packing : 0.107739E+01 0.399032E-01 4.7 % + queue fft : 0.126999E+02 0.470367E+00 55.5 % + queue fft (serial) : 0.869120E+01 0.321896E+00 38.0 % + queue fft (message passing): 0.377300E+01 0.139741E+00 16.5 % + HFX potential : 0.107190E+02 0.397001E+00 46.9 % + non-local psp FFM : 0.479740E-01 0.177682E-02 0.2 % + non-local psp FMF : 0.154360E-01 0.571704E-03 0.1 % + non-local psp FFM A : 0.132209E-01 0.489664E-03 0.1 % + non-local psp FFM B : 0.203020E-01 0.751926E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:32:20 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:14:16 2022 <<< Line search: - step= 1.00 grad=-3.3D-07 hess=-2.4D-08 energy= -17.168050 mode=negative + step= 1.00 grad=-3.3D-07 hess=-2.5D-08 energy= -17.168050 mode=negative new step= 2.00 predicted energy= -17.168050 -------- @@ -2790,9 +2797,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000001 -0.08581835 -0.00000000 - 2 H 1.0000 -0.74337536 0.48115918 0.00000000 - 3 H 1.0000 0.74337535 0.48115917 0.00000000 + 1 O 8.0000 0.00000001 -0.08581126 0.00000000 + 2 H 1.0000 -0.74338513 0.48115563 -0.00000000 + 3 H 1.0000 0.74338512 0.48115563 -0.00000000 Atomic Mass ----------- @@ -2801,13 +2808,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4121688889 + Effective nuclear repulsion energy (a.u.) 9.4121514307 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000817 0.5211326494 -0.0000000000 + 0.0000000699 0.5212264469 0.0000000000 **************************************************** * * @@ -2824,14 +2831,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:32:20 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:14:16 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -2905,13 +2912,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:32:22 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:14:18 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716804989E+02 -0.97965E-08 0.88585E-06 - 20 -0.1716804989E+02 -0.66519E-08 0.65689E-10 + 10 -0.1716804989E+02 -0.10236E-07 0.92833E-06 + 20 -0.1716804989E+02 -0.69548E-08 0.69778E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:32:35 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:14:40 2022 <<< == Summary Of Results == @@ -2919,25 +2926,25 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1716804989E+02 ( -0.57227E+01/ion) - total orbital energy: -0.4717030736E+01 ( -0.11793E+01/electron) - hartree energy : 0.1703032366E+02 ( 0.42576E+01/electron) - exc-corr energy : -0.3261310257E+01 ( -0.81533E+00/electron) - HF exchange energy : -0.9912639885E+00 ( -0.24782E+00/electron) - ion-ion energy : 0.2620347526E+01 ( 0.87345E+00/ion) + total orbital energy: -0.4717024851E+01 ( -0.11793E+01/electron) + hartree energy : 0.1703031451E+02 ( 0.42576E+01/electron) + exc-corr energy : -0.3261308923E+01 ( -0.81533E+00/electron) + HF exchange energy : -0.9912635316E+00 ( -0.24782E+00/electron) + ion-ion energy : 0.2620333350E+01 ( 0.87344E+00/ion) - kinetic (planewave) : 0.1232838114E+02 ( 0.30821E+01/electron) - V_local (planewave) : -0.4369296282E+02 ( -0.10923E+02/electron) - V_nl (planewave) : -0.1201565149E+01 ( -0.30039E+00/electron) - V_Coul (planewave) : 0.3406064731E+02 ( 0.85152E+01/electron) - V_xc. (planewave) : -0.4229003240E+01 ( -0.10573E+01/electron) - K.S. HFX energy : -0.1982527977E+01 ( -0.49563E+00/electron) - Virial Coefficient : -0.1221805501E+01 + kinetic (planewave) : 0.1232837891E+02 ( 0.30821E+01/electron) + V_local (planewave) : -0.4369293622E+02 ( -0.10923E+02/electron) + V_nl (planewave) : -0.1201567992E+01 ( -0.30039E+00/electron) + V_Coul (planewave) : 0.3406062902E+02 ( 0.85152E+01/electron) + V_xc. (planewave) : -0.4229001509E+01 ( -0.10573E+01/electron) + K.S. HFX energy : -0.1982527063E+01 ( -0.49563E+00/electron) + Virial Coefficient : -0.1221805138E+01 orbital energies: - -0.3305590E+00 ( -8.995eV) - -0.4080285E+00 ( -11.103eV) - -0.5624019E+00 ( -15.304eV) - -0.1057526E+01 ( -28.777eV) + -0.3305586E+00 ( -8.995eV) + -0.4080250E+00 ( -11.103eV) + -0.5624048E+00 ( -15.304eV) + -0.1057524E+01 ( -28.777eV) Total PSPW energy : -0.1716804989E+02 @@ -2954,7 +2961,7 @@ Time spent doing total step percent spin up ( 0.0000, 0.0152, 0.0000 ) spin down ( 0.0000, 0.0152, 0.0000 ) total ( 0.0000, 0.0152, 0.0000 ) -ionic ( 0.0000, 0.1057, 0.0000 ) +ionic ( 0.0000, 0.1057, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -2968,14 +2975,14 @@ Translation force removed: ( -0.00000 -0.00021 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 -0.000114 0.000000 ) - 2 H ( -0.000251 0.000457 -0.000000 ) - 3 H ( 0.000251 0.000457 -0.000000 ) - C.O.M. ( 0.000000 0.000000 -0.000000 ) + 1 O ( -0.000000 -0.000115 0.000000 ) + 2 H ( -0.000247 0.000460 -0.000000 ) + 3 H ( 0.000247 0.000460 -0.000000 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.745740E-03 - |F|/nion = 0.248580E-03 - max|Fatom|= 0.521113E-03 ( 0.027eV/Angstrom) + |F| = 0.746692E-03 + |F|/nion = 0.248897E-03 + max|Fatom|= 0.521709E-03 ( 0.027eV/Angstrom) @@ -2988,50 +2995,50 @@ Translation force removed: ( -0.00000 -0.00021 0.00000) == Timing == cputime in seconds - prologue : 0.164285E+01 - main loop : 0.136143E+02 - epilogue : 0.867320E-01 - total : 0.153438E+02 - cputime/step: 0.504232E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.175022E+01 + main loop : 0.222365E+02 + epilogue : 0.854210E-01 + total : 0.240721E+02 + cputime/step: 0.823574E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.153457E+02 0.568358E+00 100.0 % - i/o time : 0.195569E+00 0.724330E-02 1.3 % - FFTs : 0.249075E+01 0.922501E-01 16.2 % - dot products : 0.106747E+00 0.395358E-02 0.7 % - geodesic : 0.112199E+00 0.415552E-02 0.7 % - ffm_dgemm : 0.109150E-01 0.404260E-03 0.1 % - fmf_dgemm : 0.910198E-01 0.337111E-02 0.6 % - mmm_dgemm : 0.199000E-03 0.737037E-05 0.0 % - m_diagonalize : 0.324989E-03 0.120366E-04 0.0 % - exchange correlation : 0.349173E+01 0.129323E+00 22.8 % - local pseudopotentials : 0.591800E-02 0.219185E-03 0.0 % - non-local pseudopotentials : 0.111699E+00 0.413700E-02 0.7 % - hartree potentials : 0.280137E+00 0.103754E-01 1.8 % - ion-ion interaction : 0.819700E-02 0.303593E-03 0.1 % - structure factors : 0.209379E-01 0.775478E-03 0.1 % - phase factors : 0.100000E-04 0.370370E-06 0.0 % - masking and packing : 0.124273E+01 0.460271E-01 8.1 % - queue fft : 0.713896E+01 0.264406E+00 46.5 % - queue fft (serial) : 0.249723E+01 0.924899E-01 16.3 % - queue fft (message passing): 0.435225E+01 0.161194E+00 28.4 % - HFX potential : 0.710736E+01 0.263235E+00 46.3 % - non-local psp FFM : 0.485230E-01 0.179715E-02 0.3 % - non-local psp FMF : 0.373680E-01 0.138400E-02 0.2 % - non-local psp FFM A : 0.150989E-01 0.559220E-03 0.1 % - non-local psp FFM B : 0.168200E-01 0.622963E-03 0.1 % + total time : 0.240745E+02 0.891648E+00 100.0 % + i/o time : 0.200700E+00 0.743333E-02 0.8 % + FFTs : 0.516422E+01 0.191267E+00 21.5 % + dot products : 0.112234E+00 0.415680E-02 0.5 % + geodesic : 0.896410E-01 0.332004E-02 0.4 % + ffm_dgemm : 0.163570E-01 0.605816E-03 0.1 % + fmf_dgemm : 0.586179E-01 0.217103E-02 0.2 % + mmm_dgemm : 0.359000E-03 0.132963E-04 0.0 % + m_diagonalize : 0.407990E-03 0.151107E-04 0.0 % + exchange correlation : 0.565738E+01 0.209533E+00 23.5 % + local pseudopotentials : 0.579500E-02 0.214630E-03 0.0 % + non-local pseudopotentials : 0.101250E+00 0.375000E-02 0.4 % + hartree potentials : 0.242768E+00 0.899139E-02 1.0 % + ion-ion interaction : 0.105080E-01 0.389185E-03 0.0 % + structure factors : 0.245259E-01 0.908367E-03 0.1 % + phase factors : 0.900000E-05 0.333333E-06 0.0 % + masking and packing : 0.117479E+01 0.435107E-01 4.9 % + queue fft : 0.131771E+02 0.488040E+00 54.7 % + queue fft (serial) : 0.888259E+01 0.328985E+00 36.9 % + queue fft (message passing): 0.403927E+01 0.149603E+00 16.8 % + HFX potential : 0.111849E+02 0.414254E+00 46.5 % + non-local psp FFM : 0.549610E-01 0.203559E-02 0.2 % + non-local psp FMF : 0.183730E-01 0.680481E-03 0.1 % + non-local psp FFM A : 0.144999E-01 0.537035E-03 0.1 % + non-local psp FFM B : 0.232030E-01 0.859370E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:32:35 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:14:40 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -17.16804989 -1.7D-07 0.00046 0.00025 0.00043 0.00093 270.0 +@ 3 -17.16804989 -1.7D-07 0.00046 0.00025 0.00043 0.00096 445.4 ok ok ok **************************************************** @@ -3049,14 +3056,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:32:35 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:14:40 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3130,13 +3137,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:32:37 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:14:42 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716805010E+02 -0.57969E-08 0.79691E-06 - 20 -0.1716805011E+02 -0.40397E-08 0.33223E-10 + 10 -0.1716805010E+02 -0.60318E-08 0.83998E-06 + 20 -0.1716805011E+02 -0.41965E-08 0.34524E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:32:50 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:15:03 2022 <<< == Summary Of Results == @@ -3144,24 +3151,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1716805011E+02 ( -0.57227E+01/ion) - total orbital energy: -0.4716194699E+01 ( -0.11790E+01/electron) - hartree energy : 0.1702851909E+02 ( 0.42571E+01/electron) - exc-corr energy : -0.3261073623E+01 ( -0.81527E+00/electron) - HF exchange energy : -0.9911773802E+00 ( -0.24779E+00/electron) - ion-ion energy : 0.2617863891E+01 ( 0.87262E+00/ion) + total orbital energy: -0.4716194544E+01 ( -0.11790E+01/electron) + hartree energy : 0.1702851956E+02 ( 0.42571E+01/electron) + exc-corr energy : -0.3261073779E+01 ( -0.81527E+00/electron) + HF exchange energy : -0.9911774213E+00 ( -0.24779E+00/electron) + ion-ion energy : 0.2617864116E+01 ( 0.87262E+00/ion) - kinetic (planewave) : 0.1232695587E+02 ( 0.30817E+01/electron) - V_local (planewave) : -0.4368813875E+02 ( -0.10922E+02/electron) - V_nl (planewave) : -0.1200999204E+01 ( -0.30025E+00/electron) - V_Coul (planewave) : 0.3405703819E+02 ( 0.85143E+01/electron) - V_xc. (planewave) : -0.4228696036E+01 ( -0.10572E+01/electron) - K.S. HFX energy : -0.1982354760E+01 ( -0.49559E+00/electron) - Virial Coefficient : -0.1221777377E+01 + kinetic (planewave) : 0.1232695629E+02 ( 0.30817E+01/electron) + V_local (planewave) : -0.4368814029E+02 ( -0.10922E+02/electron) + V_nl (planewave) : -0.1200998585E+01 ( -0.30025E+00/electron) + V_Coul (planewave) : 0.3405703911E+02 ( 0.85143E+01/electron) + V_xc. (planewave) : -0.4228696235E+01 ( -0.10572E+01/electron) + K.S. HFX energy : -0.1982354843E+01 ( -0.49559E+00/electron) + Virial Coefficient : -0.1221777350E+01 orbital energies: -0.3305161E+00 ( -8.994eV) - -0.4080179E+00 ( -11.103eV) - -0.5621998E+00 ( -15.298eV) + -0.4080182E+00 ( -11.103eV) + -0.5621994E+00 ( -15.298eV) -0.1057364E+01 ( -28.773eV) Total PSPW energy : -0.1716805011E+02 @@ -3179,7 +3186,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0150, 0.0000 ) spin down ( -0.0000, 0.0150, 0.0000 ) total ( -0.0000, 0.0150, 0.0000 ) -ionic ( -0.0000, 0.1054, 0.0000 ) +ionic ( -0.0000, 0.1054, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3196,48 +3203,48 @@ mu = ( -0.0000, 0.7238, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.161104E+01 - main loop : 0.131335E+02 - epilogue : 0.875000E-01 - total : 0.148321E+02 - cputime/step: 0.486428E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.157641E+01 + main loop : 0.207615E+02 + epilogue : 0.831990E-01 + total : 0.224211E+02 + cputime/step: 0.768945E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.148340E+02 0.549407E+00 100.0 % - i/o time : 0.186764E+00 0.691719E-02 1.3 % - FFTs : 0.234700E+01 0.869258E-01 15.8 % - dot products : 0.989577E-01 0.366510E-02 0.7 % - geodesic : 0.115043E+00 0.426085E-02 0.8 % - ffm_dgemm : 0.115960E-01 0.429482E-03 0.1 % - fmf_dgemm : 0.934329E-01 0.346048E-02 0.6 % - mmm_dgemm : 0.214998E-03 0.796289E-05 0.0 % - m_diagonalize : 0.303989E-03 0.112589E-04 0.0 % - exchange correlation : 0.330308E+01 0.122336E+00 22.3 % - local pseudopotentials : 0.214200E-02 0.793333E-04 0.0 % - non-local pseudopotentials : 0.985530E-01 0.365011E-02 0.7 % - hartree potentials : 0.260770E+00 0.965813E-02 1.8 % - ion-ion interaction : 0.468300E-02 0.173444E-03 0.0 % - structure factors : 0.170349E-01 0.630922E-03 0.1 % - phase factors : 0.799900E-05 0.296259E-06 0.0 % - masking and packing : 0.121459E+01 0.449846E-01 8.2 % - queue fft : 0.698347E+01 0.258647E+00 47.1 % - queue fft (serial) : 0.245684E+01 0.909941E-01 16.6 % - queue fft (message passing): 0.424153E+01 0.157094E+00 28.6 % - HFX potential : 0.683762E+01 0.253245E+00 46.1 % - non-local psp FFM : 0.470540E-01 0.174274E-02 0.3 % - non-local psp FMF : 0.352010E-01 0.130374E-02 0.2 % - non-local psp FFM A : 0.136469E-01 0.505442E-03 0.1 % - non-local psp FFM B : 0.154440E-01 0.572000E-03 0.1 % + total time : 0.224234E+02 0.830496E+00 100.0 % + i/o time : 0.196937E+00 0.729396E-02 0.9 % + FFTs : 0.481573E+01 0.178360E+00 21.5 % + dot products : 0.926207E-01 0.343040E-02 0.4 % + geodesic : 0.763060E-01 0.282615E-02 0.3 % + ffm_dgemm : 0.138110E-01 0.511519E-03 0.1 % + fmf_dgemm : 0.496469E-01 0.183877E-02 0.2 % + mmm_dgemm : 0.304999E-03 0.112963E-04 0.0 % + m_diagonalize : 0.341992E-03 0.126664E-04 0.0 % + exchange correlation : 0.531622E+01 0.196897E+00 23.7 % + local pseudopotentials : 0.340700E-02 0.126185E-03 0.0 % + non-local pseudopotentials : 0.782050E-01 0.289648E-02 0.3 % + hartree potentials : 0.223663E+00 0.828380E-02 1.0 % + ion-ion interaction : 0.569000E-02 0.210741E-03 0.0 % + structure factors : 0.183819E-01 0.680811E-03 0.1 % + phase factors : 0.110000E-04 0.407407E-06 0.0 % + masking and packing : 0.104062E+01 0.385415E-01 4.6 % + queue fft : 0.124214E+02 0.460051E+00 55.4 % + queue fft (serial) : 0.855353E+01 0.316798E+00 38.1 % + queue fft (message passing): 0.363748E+01 0.134722E+00 16.2 % + HFX potential : 0.104755E+02 0.387981E+00 46.7 % + non-local psp FFM : 0.479090E-01 0.177441E-02 0.2 % + non-local psp FMF : 0.137680E-01 0.509926E-03 0.1 % + non-local psp FFM A : 0.130749E-01 0.484257E-03 0.1 % + non-local psp FFM B : 0.197060E-01 0.729852E-03 0.1 % == HFX Counters == HFX Evalulations = 27 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:32:50 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:15:03 2022 <<< Line search: - step= 1.00 grad=-4.0D-07 hess= 1.8D-07 energy= -17.168050 mode=accept + step= 1.00 grad=-3.9D-07 hess= 1.8D-07 energy= -17.168050 mode=accept new step= 1.00 predicted energy= -17.168050 -------- @@ -3252,9 +3259,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08604194 -0.00000000 - 2 H 1.0000 -0.74353755 0.48127097 0.00000000 - 3 H 1.0000 0.74353755 0.48127097 0.00000000 + 1 O 8.0000 -0.00000000 -0.08604267 0.00000000 + 2 H 1.0000 -0.74353675 0.48127134 -0.00000000 + 3 H 1.0000 0.74353675 0.48127134 -0.00000000 Atomic Mass ----------- @@ -3263,13 +3270,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4088727559 + Effective nuclear repulsion energy (a.u.) 9.4088729334 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000077 0.5181749484 -0.0000000000 + -0.0000000067 0.5181653255 0.0000000000 **************************************************** * * @@ -3286,14 +3293,14 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jan 9 18:32:50 2020 <<< + >>> JOB STARTED AT Tue Feb 1 11:15:03 2022 <<< ================ input data ======================== input psi filename:./pspw_b3lyp_H2O1.movecs number of processors used: 4 processor grid : 4 x 1 - parallel mapping :2d hilbert + parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 parallel io : off @@ -3367,12 +3374,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jan 9 18:32:52 2020 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:15:04 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1716805011E+02 -0.15350E-08 0.18410E-11 + 10 -0.1716805011E+02 -0.15869E-08 0.18179E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jan 9 18:32:54 2020 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:15:08 2022 <<< == Summary Of Results == @@ -3380,24 +3387,24 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1716805011E+02 ( -0.57227E+01/ion) - total orbital energy: -0.4716196225E+01 ( -0.11790E+01/electron) - hartree energy : 0.1702851745E+02 ( 0.42571E+01/electron) - exc-corr energy : -0.3261073459E+01 ( -0.81527E+00/electron) - HF exchange energy : -0.9911773157E+00 ( -0.24779E+00/electron) - ion-ion energy : 0.2617863891E+01 ( 0.87262E+00/ion) + total orbital energy: -0.4716196120E+01 ( -0.11790E+01/electron) + hartree energy : 0.1702851785E+02 ( 0.42571E+01/electron) + exc-corr energy : -0.3261073603E+01 ( -0.81527E+00/electron) + HF exchange energy : -0.9911773533E+00 ( -0.24779E+00/electron) + ion-ion energy : 0.2617864116E+01 ( 0.87262E+00/ion) - kinetic (planewave) : 0.1232695512E+02 ( 0.30817E+01/electron) - V_local (planewave) : -0.4368813691E+02 ( -0.10922E+02/electron) - V_nl (planewave) : -0.1200998885E+01 ( -0.30025E+00/electron) - V_Coul (planewave) : 0.3405703489E+02 ( 0.85143E+01/electron) - V_xc. (planewave) : -0.4228695813E+01 ( -0.10572E+01/electron) - K.S. HFX energy : -0.1982354631E+01 ( -0.49559E+00/electron) - Virial Coefficient : -0.1221777525E+01 + kinetic (planewave) : 0.1232695548E+02 ( 0.30817E+01/electron) + V_local (planewave) : -0.4368813832E+02 ( -0.10922E+02/electron) + V_nl (planewave) : -0.1200998281E+01 ( -0.30025E+00/electron) + V_Coul (planewave) : 0.3405703571E+02 ( 0.85143E+01/electron) + V_xc. (planewave) : -0.4228695997E+01 ( -0.10572E+01/electron) + K.S. HFX energy : -0.1982354707E+01 ( -0.49559E+00/electron) + Virial Coefficient : -0.1221777504E+01 orbital energies: -0.3305163E+00 ( -8.994eV) - -0.4080180E+00 ( -11.103eV) - -0.5622000E+00 ( -15.298eV) + -0.4080184E+00 ( -11.103eV) + -0.5621996E+00 ( -15.298eV) -0.1057364E+01 ( -28.773eV) Total PSPW energy : -0.1716805011E+02 @@ -3415,7 +3422,7 @@ Time spent doing total step percent spin up ( -0.0000, 0.0150, 0.0000 ) spin down ( -0.0000, 0.0150, 0.0000 ) total ( -0.0000, 0.0150, 0.0000 ) -ionic ( -0.0000, 0.1054, 0.0000 ) +ionic ( -0.0000, 0.1054, -0.0000 ) == Molecular Dipole wrt Center of Mass == @@ -3429,14 +3436,14 @@ Translation force removed: ( 0.00000 0.00007 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.000005 0.000000 ) - 2 H ( -0.000002 -0.000020 -0.000000 ) - 3 H ( 0.000002 -0.000020 -0.000000 ) - C.O.M. ( 0.000000 0.000000 0.000000 ) + 1 O ( 0.000000 0.000006 0.000000 ) + 2 H ( -0.000003 -0.000022 -0.000000 ) + 3 H ( 0.000003 -0.000022 -0.000000 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.295846E-04 - |F|/nion = 0.986154E-05 - max|Fatom|= 0.206033E-04 ( 0.001eV/Angstrom) + |F| = 0.323354E-04 + |F|/nion = 0.107785E-04 + max|Fatom|= 0.225198E-04 ( 0.001eV/Angstrom) @@ -3449,50 +3456,50 @@ Translation force removed: ( 0.00000 0.00007 0.00000) == Timing == cputime in seconds - prologue : 0.162851E+01 - main loop : 0.228665E+01 - epilogue : 0.922680E-01 - total : 0.400743E+01 - cputime/step: 0.457331E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.155516E+01 + main loop : 0.394203E+01 + epilogue : 0.104528E+00 + total : 0.560172E+01 + cputime/step: 0.788405E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.400924E+01 0.801849E+00 100.0 % - i/o time : 0.199693E+00 0.399386E-01 5.0 % - FFTs : 0.435371E+00 0.870742E-01 10.9 % - dot products : 0.188059E-01 0.376118E-02 0.5 % - geodesic : 0.923500E-02 0.184700E-02 0.2 % - ffm_dgemm : 0.904002E-03 0.180800E-03 0.0 % - fmf_dgemm : 0.816199E-02 0.163240E-02 0.2 % - mmm_dgemm : 0.210000E-04 0.420000E-05 0.0 % - m_diagonalize : 0.529980E-04 0.105996E-04 0.0 % - exchange correlation : 0.595627E+00 0.119125E+00 14.9 % - local pseudopotentials : 0.530900E-02 0.106180E-02 0.1 % - non-local pseudopotentials : 0.221540E-01 0.443080E-02 0.6 % - hartree potentials : 0.112292E+00 0.224584E-01 2.8 % - ion-ion interaction : 0.569400E-02 0.113880E-02 0.1 % - structure factors : 0.684298E-02 0.136860E-02 0.2 % - phase factors : 0.999900E-05 0.199980E-05 0.0 % - masking and packing : 0.218622E+00 0.437243E-01 5.5 % - queue fft : 0.118274E+01 0.236549E+00 29.5 % - queue fft (serial) : 0.429072E+00 0.858144E-01 10.7 % - queue fft (message passing): 0.705801E+00 0.141160E+00 17.6 % - HFX potential : 0.116092E+01 0.232183E+00 29.0 % - non-local psp FFM : 0.877300E-02 0.175460E-02 0.2 % - non-local psp FMF : 0.621300E-02 0.124260E-02 0.2 % - non-local psp FFM A : 0.248499E-02 0.496997E-03 0.1 % - non-local psp FFM B : 0.288900E-02 0.577801E-03 0.1 % + total time : 0.560389E+01 0.112078E+01 100.0 % + i/o time : 0.212939E+00 0.425878E-01 3.8 % + FFTs : 0.943901E+00 0.188780E+00 16.8 % + dot products : 0.188139E-01 0.376278E-02 0.3 % + geodesic : 0.512500E-02 0.102500E-02 0.1 % + ffm_dgemm : 0.102000E-02 0.204001E-03 0.0 % + fmf_dgemm : 0.379299E-02 0.758597E-03 0.1 % + mmm_dgemm : 0.260000E-04 0.520000E-05 0.0 % + m_diagonalize : 0.509980E-04 0.101996E-04 0.0 % + exchange correlation : 0.992353E+00 0.198471E+00 17.7 % + local pseudopotentials : 0.652600E-02 0.130520E-02 0.1 % + non-local pseudopotentials : 0.220330E-01 0.440660E-02 0.4 % + hartree potentials : 0.113206E+00 0.226412E-01 2.0 % + ion-ion interaction : 0.793300E-02 0.158660E-02 0.1 % + structure factors : 0.958898E-02 0.191780E-02 0.2 % + phase factors : 0.109990E-04 0.219980E-05 0.0 % + masking and packing : 0.220083E+00 0.440165E-01 3.9 % + queue fft : 0.232232E+01 0.464463E+00 41.4 % + queue fft (serial) : 0.158288E+01 0.316576E+00 28.2 % + queue fft (message passing): 0.694898E+00 0.138980E+00 12.4 % + HFX potential : 0.198727E+01 0.397453E+00 35.5 % + non-local psp FFM : 0.845400E-02 0.169080E-02 0.2 % + non-local psp FMF : 0.349100E-02 0.698200E-03 0.1 % + non-local psp FFM A : 0.227899E-02 0.455798E-03 0.0 % + non-local psp FFM B : 0.379000E-02 0.758000E-03 0.1 % == HFX Counters == HFX Evalulations = 5 Lin ACE HFX Evalulations = 0 - >>> JOB COMPLETED AT Thu Jan 9 18:32:54 2020 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:15:08 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -17.16805011 -2.2D-07 0.00002 0.00001 0.00023 0.00042 288.8 +@ 4 -17.16805011 -2.1D-07 0.00002 0.00001 0.00022 0.00044 473.4 ok ok ok ok @@ -3503,7 +3510,7 @@ Time spent doing total step percent Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -17.16805011 -2.2D-07 0.00002 0.00001 0.00023 0.00042 288.8 +@ 4 -17.16805011 -2.1D-07 0.00002 0.00001 0.00022 0.00044 473.4 ok ok ok ok @@ -3515,9 +3522,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.08604194 -0.00000000 - 2 H 1.0000 -0.74353755 0.48127097 0.00000000 - 3 H 1.0000 0.74353755 0.48127097 0.00000000 + 1 O 8.0000 -0.00000000 -0.08604267 0.00000000 + 2 H 1.0000 -0.74353675 0.48127134 -0.00000000 + 3 H 1.0000 0.74353675 0.48127134 -0.00000000 Atomic Mass ----------- @@ -3526,13 +3533,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.4088727559 + Effective nuclear repulsion energy (a.u.) 9.4088729334 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000077 0.5181749484 -0.0000000000 + -0.0000000067 0.5181653255 0.0000000000 ============================================================================== internuclear distances @@ -3560,7 +3567,7 @@ Time spent doing total step percent - Task times cpu: 194.3s wall: 194.3s + Task times cpu: 299.6s wall: 299.6s NWChem Input Module @@ -3572,17 +3579,6 @@ Time spent doing total step percent No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 0 0 0 0 0 0 0 0 -number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 0 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -3603,13 +3599,31 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 AUTHORS ------- @@ -3633,4 +3647,4 @@ MA usage statistics: T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 288.8s wall: 288.8s + Total times cpu: 473.4s wall: 473.4s diff --git a/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.out b/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.out index 4903029587..652dfb74c5 100644 --- a/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.out +++ b/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.out @@ -1,4 +1,5 @@ - argument 1 = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -11,6 +12,7 @@ start pspw_vs98_H2O1 memory 1900 mb +memory 1900 mb charge 0 @@ -88,21 +90,21 @@ task pspw optimize ignore Job information --------------- - hostname = we27962 - program = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/bin/MACX64/nwchem - date = Thu Jul 15 12:20:35 2021 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Tue Feb 1 10:35:41 2022 - compiled = Thu_Jul_15_11:01:01_2021 - source = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem + compiled = Tue_Feb_01_10:12:52_2022 + source = /Users/edo/nwchem/nwchem nwchem branch = 7.0.0 - nwchem revision = dfb71044 - ga revision = 5.8.0 + nwchem revision = nwchem_on_git-3195-g27fae8c638 + ga revision = 5.8.1 use scalapack = T - input = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.nw + input = /Users/edo/nwchem/nwchem/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.nw prefix = pspw_vs98_H2O1. data base = ./pspw_vs98_H2O1.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -214,15 +216,15 @@ task pspw optimize ignore * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:20:35 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:35:41 2022 <<< ================ input data ======================== library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for O Generated formatted_filename: ./O.vpp library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for H Generated formatted_filename: ./H.vpp @@ -235,8 +237,8 @@ task pspw optimize ignore - exact norm=0.800000E+01 norm=0.531127E+01 corrected norm=0.800000E+01 (error=0.268873E+01) - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -286,8 +288,8 @@ task pspw optimize ignore alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 25.000 fft= 48x 48x 48( 23917 waves 11959 per task) - wavefnc cutoff= 12.500 fft= 48x 48x 48( 8440 waves 4220 per task) + density cutoff= 25.000 fft= 48x 48x 48( 23917 waves 5979 per task) + wavefnc cutoff= 12.500 fft= 48x 48x 48( 8440 waves 2110 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -304,7 +306,7 @@ task pspw optimize ignore ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:20:38 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:35:42 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed @@ -317,7 +319,7 @@ task pspw optimize ignore 50 -0.1651300537E+02 -0.25232E-06 0.46266E-06 60 -0.1651300578E+02 -0.93573E-07 0.40690E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:21:51 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:36:14 2022 <<< == Summary Of Results == @@ -349,7 +351,7 @@ task pspw optimize ignore === Spin Contamination === = 0.0000000000000000 - = 8.8914582052623814E-007 + = 8.8914582097032735E-007 @@ -375,40 +377,40 @@ mu = ( -0.0001, 0.5646, -0.0003 ) au == Timing == cputime in seconds - prologue : 0.306040E+01 - main loop : 0.722272E+02 - epilogue : 0.763480E-01 - total : 0.753639E+02 - cputime/step: 0.462995E+00 ( 156 evalulations, 53 linesearches) + prologue : 0.707640E+00 + main loop : 0.327964E+02 + epilogue : 0.336480E-01 + total : 0.335377E+02 + cputime/step: 0.210233E+00 ( 156 evalulations, 53 linesearches) Time spent doing total step percent - total time : 0.753647E+02 0.483107E+00 100.0 % - i/o time : 0.258391E+01 0.165635E-01 3.4 % - FFTs : 0.424134E+02 0.271881E+00 56.3 % - dot products : 0.209586E+00 0.134350E-02 0.3 % - geodesic : 0.313785E+00 0.201144E-02 0.4 % - ffm_dgemm : 0.850242E-01 0.545027E-03 0.1 % - fmf_dgemm : 0.175681E+00 0.112616E-02 0.2 % - mmm_dgemm : 0.343055E-02 0.219907E-04 0.0 % - m_diagonalize : 0.353896E-02 0.226856E-04 0.0 % - exchange correlation : 0.243469E+02 0.156070E+00 32.3 % - local pseudopotentials : 0.110200E-02 0.706410E-05 0.0 % - non-local pseudopotentials : 0.196830E+00 0.126173E-02 0.3 % - hartree potentials : 0.354170E-01 0.227032E-03 0.0 % - ion-ion interaction : 0.398700E-02 0.255577E-04 0.0 % - structure factors : 0.346375E-01 0.222035E-03 0.0 % - phase factors : 0.220000E-04 0.141026E-06 0.0 % - masking and packing : 0.411072E+01 0.263508E-01 5.5 % - queue fft : 0.632463E+01 0.405425E-01 8.4 % - queue fft (serial) : 0.322672E+01 0.206841E-01 4.3 % - queue fft (message passing): 0.291864E+01 0.187092E-01 3.9 % - non-local psp FFM : 0.119752E+00 0.767642E-03 0.2 % - non-local psp FMF : 0.396640E-01 0.254256E-03 0.1 % - non-local psp FFM A : 0.158806E-01 0.101799E-03 0.0 % - non-local psp FFM B : 0.742540E-01 0.475987E-03 0.1 % + total time : 0.335400E+02 0.215000E+00 100.0 % + i/o time : 0.581616E+00 0.372831E-02 1.7 % + FFTs : 0.232650E+02 0.149135E+00 69.4 % + dot products : 0.102163E+00 0.654889E-03 0.3 % + geodesic : 0.111190E+00 0.712756E-03 0.3 % + ffm_dgemm : 0.295082E-01 0.189155E-03 0.1 % + fmf_dgemm : 0.507802E-01 0.325514E-03 0.2 % + mmm_dgemm : 0.185278E-02 0.118768E-04 0.0 % + m_diagonalize : 0.152196E-02 0.975613E-05 0.0 % + exchange correlation : 0.749955E+01 0.480740E-01 22.4 % + local pseudopotentials : 0.218000E-03 0.139744E-05 0.0 % + non-local pseudopotentials : 0.824450E-01 0.528494E-03 0.2 % + hartree potentials : 0.197380E-01 0.126526E-03 0.1 % + ion-ion interaction : 0.194600E-02 0.124744E-04 0.0 % + structure factors : 0.109574E-01 0.702395E-04 0.0 % + phase factors : 0.699900E-05 0.448654E-07 0.0 % + masking and packing : 0.170945E+01 0.109580E-01 5.1 % + queue fft : 0.368767E+01 0.236389E-01 11.0 % + queue fft (serial) : 0.267875E+01 0.171714E-01 8.0 % + queue fft (message passing): 0.959138E+00 0.614832E-02 2.9 % + non-local psp FFM : 0.577701E-01 0.370321E-03 0.2 % + non-local psp FMF : 0.133300E-01 0.854487E-04 0.0 % + non-local psp FFM A : 0.865757E-02 0.554973E-04 0.0 % + non-local psp FFM B : 0.232930E-01 0.149314E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:21:51 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:36:14 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -424,7 +426,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:21:51 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:36:14 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -461,8 +463,8 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -512,8 +514,8 @@ converting .... psi: 4 spin: 2 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 50.000 fft= 70x 70x 70( 67522 waves 33761 per task) - wavefnc cutoff= 25.000 fft= 70x 70x 70( 23917 waves 11959 per task) + density cutoff= 50.000 fft= 70x 70x 70( 67522 waves 16880 per task) + wavefnc cutoff= 25.000 fft= 70x 70x 70( 23917 waves 5979 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -530,7 +532,7 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:22:01 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:36:17 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1706774643E+02 -0.44786E-03 0.69931E-01 @@ -539,7 +541,7 @@ converting .... psi: 4 spin: 2 40 -0.1706925692E+02 -0.40126E-06 0.29289E-06 50 -0.1706925816E+02 -0.80006E-07 0.32724E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:25:04 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:38:03 2022 <<< == Summary Of Results == @@ -571,7 +573,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 4.4328216652900210E-009 + = 4.4328336556986869E-009 @@ -597,40 +599,40 @@ mu = ( -0.0000, 0.6852, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.104859E+02 - main loop : 0.183232E+03 - epilogue : 0.166340E+00 - total : 0.193885E+03 - cputime/step: 0.176185E+01 ( 104 evalulations, 47 linesearches) + prologue : 0.269362E+01 + main loop : 0.106306E+03 + epilogue : 0.617480E-01 + total : 0.109062E+03 + cputime/step: 0.102217E+01 ( 104 evalulations, 47 linesearches) Time spent doing total step percent - total time : 0.193886E+03 0.186429E+01 100.0 % - i/o time : 0.596979E+01 0.574018E-01 3.1 % - FFTs : 0.117396E+03 0.112881E+01 60.5 % - dot products : 0.419390E+00 0.403260E-02 0.2 % - geodesic : 0.753312E+00 0.724338E-02 0.4 % - ffm_dgemm : 0.118649E+00 0.114086E-02 0.1 % - fmf_dgemm : 0.509024E+00 0.489446E-02 0.3 % - mmm_dgemm : 0.250700E-02 0.241058E-04 0.0 % - m_diagonalize : 0.298897E-02 0.287401E-04 0.0 % - exchange correlation : 0.553581E+02 0.532290E+00 28.6 % - local pseudopotentials : 0.266600E-02 0.256346E-04 0.0 % - non-local pseudopotentials : 0.435434E+00 0.418687E-02 0.2 % - hartree potentials : 0.666690E-01 0.641048E-03 0.0 % - ion-ion interaction : 0.942700E-02 0.906442E-04 0.0 % - structure factors : 0.678947E-01 0.652834E-03 0.0 % - phase factors : 0.160000E-04 0.153846E-06 0.0 % - masking and packing : 0.819255E+01 0.787745E-01 4.2 % - queue fft : 0.164119E+02 0.157806E+00 8.5 % - queue fft (serial) : 0.971142E+01 0.933790E-01 5.0 % - queue fft (message passing): 0.630629E+01 0.606374E-01 3.3 % - non-local psp FFM : 0.234975E+00 0.225938E-02 0.1 % - non-local psp FMF : 0.117005E+00 0.112505E-02 0.1 % - non-local psp FFM A : 0.400198E-01 0.384806E-03 0.0 % - non-local psp FFM B : 0.150929E+00 0.145124E-02 0.1 % + total time : 0.109064E+03 0.104869E+01 100.0 % + i/o time : 0.122920E+01 0.118192E-01 1.1 % + FFTs : 0.804042E+02 0.773117E+00 73.7 % + dot products : 0.182393E+00 0.175378E-02 0.2 % + geodesic : 0.242370E+00 0.233048E-02 0.2 % + ffm_dgemm : 0.462471E-01 0.444684E-03 0.0 % + fmf_dgemm : 0.140303E+00 0.134907E-02 0.1 % + mmm_dgemm : 0.122700E-02 0.117981E-04 0.0 % + m_diagonalize : 0.144796E-02 0.139227E-04 0.0 % + exchange correlation : 0.228994E+02 0.220186E+00 21.0 % + local pseudopotentials : 0.734000E-03 0.705769E-05 0.0 % + non-local pseudopotentials : 0.154805E+00 0.148851E-02 0.1 % + hartree potentials : 0.369880E-01 0.355654E-03 0.0 % + ion-ion interaction : 0.326700E-02 0.314135E-04 0.0 % + structure factors : 0.233116E-01 0.224150E-03 0.0 % + phase factors : 0.699900E-05 0.672981E-07 0.0 % + masking and packing : 0.305975E+01 0.294207E-01 2.8 % + queue fft : 0.128232E+02 0.123300E+00 11.8 % + queue fft (serial) : 0.104021E+02 0.100020E+00 9.5 % + queue fft (message passing): 0.229831E+01 0.220992E-01 2.1 % + non-local psp FFM : 0.969021E-01 0.931751E-03 0.1 % + non-local psp FMF : 0.329330E-01 0.316663E-03 0.0 % + non-local psp FFM A : 0.170247E-01 0.163699E-03 0.0 % + non-local psp FFM B : 0.505040E-01 0.485615E-03 0.0 % - >>> JOB COMPLETED AT Thu Jul 15 12:25:05 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:38:04 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -646,7 +648,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:25:05 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:38:04 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -683,8 +685,8 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -734,8 +736,8 @@ converting .... psi: 4 spin: 2 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 75.000 fft= 80x 80x 80( 124025 waves 62013 per task) - wavefnc cutoff= 37.500 fft= 80x 80x 80( 43828 waves 21914 per task) + density cutoff= 75.000 fft= 80x 80x 80( 124025 waves 31006 per task) + wavefnc cutoff= 37.500 fft= 80x 80x 80( 43828 waves 10957 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -752,7 +754,7 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:25:18 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:38:07 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1707543524E+02 -0.14744E-03 0.21151E-03 @@ -764,7 +766,7 @@ converting .... psi: 4 spin: 2 70 -0.1707621279E+02 -0.30375E-06 0.47757E-07 80 -0.1707621440E+02 -0.82779E-07 0.24333E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:32:12 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:41:38 2022 <<< == Summary Of Results == @@ -796,7 +798,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 3.1441249603858523E-010 + = 3.1441960146594283E-010 @@ -822,40 +824,40 @@ mu = ( 0.0000, 0.6537, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.134600E+02 - main loop : 0.414099E+03 - epilogue : 0.234515E+00 - total : 0.427794E+03 - cputime/step: 0.230055E+01 ( 180 evalulations, 80 linesearches) + prologue : 0.358406E+01 + main loop : 0.211091E+03 + epilogue : 0.104775E+00 + total : 0.214780E+03 + cputime/step: 0.117273E+01 ( 180 evalulations, 80 linesearches) Time spent doing total step percent - total time : 0.427795E+03 0.237664E+01 100.0 % - i/o time : 0.881641E+01 0.489801E-01 2.1 % - FFTs : 0.246730E+03 0.137072E+01 57.7 % - dot products : 0.120861E+01 0.671448E-02 0.3 % - geodesic : 0.226558E+01 0.125866E-01 0.5 % - ffm_dgemm : 0.364529E+00 0.202516E-02 0.1 % - fmf_dgemm : 0.167482E+01 0.930453E-02 0.4 % - mmm_dgemm : 0.498100E-02 0.276722E-04 0.0 % - m_diagonalize : 0.565297E-02 0.314054E-04 0.0 % - exchange correlation : 0.132215E+03 0.734527E+00 30.9 % - local pseudopotentials : 0.528600E-02 0.293667E-04 0.0 % - non-local pseudopotentials : 0.140819E+01 0.782328E-02 0.3 % - hartree potentials : 0.205947E+00 0.114415E-02 0.0 % - ion-ion interaction : 0.297190E-01 0.165106E-03 0.0 % - structure factors : 0.215886E+00 0.119936E-02 0.1 % - phase factors : 0.180000E-04 0.100000E-06 0.0 % - masking and packing : 0.234219E+02 0.130122E+00 5.5 % - queue fft : 0.361077E+02 0.200598E+00 8.4 % - queue fft (serial) : 0.173848E+02 0.965820E-01 4.1 % - queue fft (message passing): 0.176898E+02 0.982766E-01 4.1 % - non-local psp FFM : 0.730660E+00 0.405922E-02 0.2 % - non-local psp FMF : 0.429694E+00 0.238719E-02 0.1 % - non-local psp FFM A : 0.116827E+00 0.649037E-03 0.0 % - non-local psp FFM B : 0.476713E+00 0.264841E-02 0.1 % + total time : 0.214782E+03 0.119323E+01 100.0 % + i/o time : 0.190947E+01 0.106082E-01 0.9 % + FFTs : 0.152275E+03 0.845972E+00 70.9 % + dot products : 0.542356E+00 0.301309E-02 0.3 % + geodesic : 0.778326E+00 0.432403E-02 0.4 % + ffm_dgemm : 0.139127E+00 0.772929E-03 0.1 % + fmf_dgemm : 0.517346E+00 0.287414E-02 0.2 % + mmm_dgemm : 0.256500E-02 0.142500E-04 0.0 % + m_diagonalize : 0.282794E-02 0.157108E-04 0.0 % + exchange correlation : 0.472120E+02 0.262289E+00 22.0 % + local pseudopotentials : 0.223000E-02 0.123889E-04 0.0 % + non-local pseudopotentials : 0.508481E+00 0.282489E-02 0.2 % + hartree potentials : 0.109969E+00 0.610939E-03 0.1 % + ion-ion interaction : 0.107220E-01 0.595667E-04 0.0 % + structure factors : 0.785624E-01 0.436458E-03 0.0 % + phase factors : 0.799900E-05 0.444389E-07 0.0 % + masking and packing : 0.837791E+01 0.465439E-01 3.9 % + queue fft : 0.238300E+02 0.132389E+00 11.1 % + queue fft (serial) : 0.169988E+02 0.944380E-01 7.9 % + queue fft (message passing): 0.649946E+01 0.361081E-01 3.0 % + non-local psp FFM : 0.287867E+00 0.159926E-02 0.1 % + non-local psp FMF : 0.127701E+00 0.709450E-03 0.1 % + non-local psp FFM A : 0.550176E-01 0.305653E-03 0.0 % + non-local psp FFM B : 0.161840E+00 0.899111E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:32:12 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:41:38 2022 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -871,7 +873,7 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:32:12 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:41:38 2022 <<< ================ input data ======================== pseudopotential is not correctly formatted:O.vpp @@ -908,8 +910,8 @@ converting .... psi: 4 spin: 2 input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -959,8 +961,8 @@ converting .... psi: 4 spin: 2 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -977,16 +979,16 @@ converting .... psi: 4 spin: 2 ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:32:33 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:41:43 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1708743847E+02 -0.80371E-05 0.29456E-03 20 -0.1708747170E+02 -0.13911E-05 0.12194E-05 - 30 -0.1708747898E+02 -0.46771E-06 0.12499E-06 + 30 -0.1708747898E+02 -0.46770E-06 0.12499E-06 40 -0.1708748105E+02 -0.11544E-06 0.30002E-07 50 -0.1708748114E+02 -0.93132E-07 0.17243E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:39:00 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:45:15 2022 <<< == Summary Of Results == @@ -1018,7 +1020,7 @@ converting .... psi: 4 spin: 2 === Spin Contamination === = 0.0000000000000000 - = 9.3281382618215503E-011 + = 9.3270280387969251E-011 @@ -1044,42 +1046,42 @@ mu = ( 0.0000, 0.6554, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.207793E+02 - main loop : 0.386529E+03 - epilogue : 0.406339E+00 - total : 0.407714E+03 - cputime/step: 0.406872E+01 ( 95 evalulations, 41 linesearches) + prologue : 0.458000E+01 + main loop : 0.212020E+03 + epilogue : 0.178954E+00 + total : 0.216779E+03 + cputime/step: 0.223179E+01 ( 95 evalulations, 41 linesearches) Time spent doing total step percent - total time : 0.407715E+03 0.429174E+01 100.0 % - i/o time : 0.154035E+02 0.162142E+00 3.8 % - FFTs : 0.235588E+03 0.247988E+01 57.8 % - dot products : 0.940822E+00 0.990339E-02 0.2 % - geodesic : 0.182509E+01 0.192115E-01 0.4 % - ffm_dgemm : 0.277307E+00 0.291902E-02 0.1 % - fmf_dgemm : 0.141711E+01 0.149169E-01 0.3 % - mmm_dgemm : 0.271400E-02 0.285684E-04 0.0 % - m_diagonalize : 0.267898E-02 0.281998E-04 0.0 % - exchange correlation : 0.119415E+03 0.125700E+01 29.3 % - local pseudopotentials : 0.881000E-02 0.927368E-04 0.0 % - non-local pseudopotentials : 0.115802E+01 0.121897E-01 0.3 % - hartree potentials : 0.167020E+00 0.175811E-02 0.0 % - ion-ion interaction : 0.276410E-01 0.290958E-03 0.0 % - structure factors : 0.176300E+00 0.185579E-02 0.0 % - phase factors : 0.170000E-04 0.178947E-06 0.0 % - masking and packing : 0.219030E+02 0.230558E+00 5.4 % - queue fft : 0.328572E+02 0.345865E+00 8.1 % - queue fft (serial) : 0.157490E+02 0.165779E+00 3.9 % - queue fft (message passing): 0.162084E+02 0.170614E+00 4.0 % - non-local psp FFM : 0.594444E+00 0.625731E-02 0.1 % - non-local psp FMF : 0.355137E+00 0.373828E-02 0.1 % - non-local psp FFM A : 0.109231E+00 0.114980E-02 0.0 % - non-local psp FFM B : 0.385928E+00 0.406240E-02 0.1 % + total time : 0.216781E+03 0.228190E+01 100.0 % + i/o time : 0.298430E+01 0.314136E-01 1.4 % + FFTs : 0.156518E+03 0.164756E+01 72.2 % + dot products : 0.440038E+00 0.463198E-02 0.2 % + geodesic : 0.625439E+00 0.658357E-02 0.3 % + ffm_dgemm : 0.101972E+00 0.107339E-02 0.0 % + fmf_dgemm : 0.439315E+00 0.462436E-02 0.2 % + mmm_dgemm : 0.147900E-02 0.155684E-04 0.0 % + m_diagonalize : 0.148497E-02 0.156312E-04 0.0 % + exchange correlation : 0.455374E+02 0.479341E+00 21.0 % + local pseudopotentials : 0.506900E-02 0.533579E-04 0.0 % + non-local pseudopotentials : 0.523685E+00 0.551247E-02 0.2 % + hartree potentials : 0.871690E-01 0.917568E-03 0.0 % + ion-ion interaction : 0.141950E-01 0.149421E-03 0.0 % + structure factors : 0.786907E-01 0.828323E-03 0.0 % + phase factors : 0.130000E-04 0.136842E-06 0.0 % + masking and packing : 0.903386E+01 0.950932E-01 4.2 % + queue fft : 0.221929E+02 0.233610E+00 10.2 % + queue fft (serial) : 0.155807E+02 0.164008E+00 7.2 % + queue fft (message passing): 0.630208E+01 0.663377E-01 2.9 % + non-local psp FFM : 0.262027E+00 0.275818E-02 0.1 % + non-local psp FMF : 0.161559E+00 0.170062E-02 0.1 % + non-local psp FFM A : 0.505358E-01 0.531956E-03 0.0 % + non-local psp FFM B : 0.146448E+00 0.154156E-02 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:39:00 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:45:15 2022 <<< - Task times cpu: 1104.8s wall: 1104.8s + Task times cpu: 574.2s wall: 574.2s NWChem Input Module @@ -1101,15 +1103,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:39:00 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:45:15 2022 <<< ================ input data ======================== wavefunction adjust, new psi:pspw_vs98_H2O1.movecs - spin, nalpha, nbeta: 1 4 0 input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -1159,8 +1161,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1177,13 +1179,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:39:06 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:45:17 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed 10 -0.1708748135E+02 -0.66045E-07 0.53478E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:40:20 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:45:56 2022 <<< == Summary Of Results == @@ -1241,42 +1243,42 @@ mu = ( -0.0000, 0.6555, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.538428E+01 - main loop : 0.747890E+02 - epilogue : 0.199875E+00 - total : 0.803732E+02 - cputime/step: 0.207747E+01 ( 36 evalulations, 7 linesearches) + prologue : 0.172459E+01 + main loop : 0.390315E+02 + epilogue : 0.819640E-01 + total : 0.408381E+02 + cputime/step: 0.108421E+01 ( 36 evalulations, 7 linesearches) Time spent doing total step percent - total time : 0.803739E+02 0.223261E+01 100.0 % - i/o time : 0.415102E+00 0.115306E-01 0.5 % - FFTs : 0.436376E+02 0.121216E+01 54.3 % - dot products : 0.150336E+00 0.417600E-02 0.2 % - geodesic : 0.175656E+00 0.487933E-02 0.2 % - ffm_dgemm : 0.697880E-01 0.193856E-02 0.1 % - fmf_dgemm : 0.146703E+00 0.407508E-02 0.2 % - mmm_dgemm : 0.650930E-03 0.180814E-04 0.0 % - m_diagonalize : 0.418997E-03 0.116388E-04 0.0 % - exchange correlation : 0.250835E+02 0.696763E+00 31.2 % - local pseudopotentials : 0.752700E-02 0.209083E-03 0.0 % - non-local pseudopotentials : 0.306770E+00 0.852139E-02 0.4 % - hartree potentials : 0.504070E-01 0.140019E-02 0.1 % - ion-ion interaction : 0.535000E-02 0.148611E-03 0.0 % - structure factors : 0.655659E-01 0.182128E-02 0.1 % - phase factors : 0.160000E-04 0.444444E-06 0.0 % - masking and packing : 0.421912E+01 0.117198E+00 5.2 % - queue fft : 0.626288E+01 0.173969E+00 7.8 % - queue fft (serial) : 0.298276E+01 0.828546E-01 3.7 % - queue fft (message passing): 0.309549E+01 0.859859E-01 3.9 % - non-local psp FFM : 0.156826E+00 0.435628E-02 0.2 % - non-local psp FMF : 0.726500E-01 0.201806E-02 0.1 % - non-local psp FFM A : 0.412399E-01 0.114555E-02 0.1 % - non-local psp FFM B : 0.810140E-01 0.225039E-02 0.1 % + total time : 0.408398E+02 0.113444E+01 100.0 % + i/o time : 0.198673E+00 0.551869E-02 0.5 % + FFTs : 0.287772E+02 0.799366E+00 70.5 % + dot products : 0.671598E-01 0.186555E-02 0.2 % + geodesic : 0.491720E-01 0.136589E-02 0.1 % + ffm_dgemm : 0.189280E-01 0.525778E-03 0.0 % + fmf_dgemm : 0.350319E-01 0.973108E-03 0.1 % + mmm_dgemm : 0.338960E-03 0.941556E-05 0.0 % + m_diagonalize : 0.211994E-03 0.588872E-05 0.0 % + exchange correlation : 0.832036E+01 0.231121E+00 20.4 % + local pseudopotentials : 0.264700E-02 0.735278E-04 0.0 % + non-local pseudopotentials : 0.117816E+00 0.327267E-02 0.3 % + hartree potentials : 0.236480E-01 0.656889E-03 0.1 % + ion-ion interaction : 0.230400E-02 0.640000E-04 0.0 % + structure factors : 0.230499E-01 0.640275E-03 0.1 % + phase factors : 0.999900E-05 0.277750E-06 0.0 % + masking and packing : 0.160816E+01 0.446712E-01 3.9 % + queue fft : 0.399044E+01 0.110846E+00 9.8 % + queue fft (serial) : 0.283791E+01 0.788309E-01 6.9 % + queue fft (message passing): 0.109457E+01 0.304046E-01 2.7 % + non-local psp FFM : 0.726380E-01 0.201772E-02 0.2 % + non-local psp FMF : 0.205210E-01 0.570028E-03 0.1 % + non-local psp FFM A : 0.185479E-01 0.515220E-03 0.0 % + non-local psp FFM B : 0.297320E-01 0.825889E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:40:21 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:45:56 2022 <<< - Task times cpu: 80.4s wall: 80.4s + Task times cpu: 40.8s wall: 40.8s NWChem Input Module @@ -1369,13 +1371,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:40:21 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:45:56 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -1425,8 +1427,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1443,12 +1445,12 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:40:25 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:45:57 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1708748137E+02 -0.28199E-07 0.58770E-11 + 10 -0.1708748137E+02 -0.28199E-07 0.58769E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:40:42 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:46:06 2022 <<< == Summary Of Results == @@ -1523,44 +1525,44 @@ Translation force removed: ( 0.00000 0.00777 0.00000) == Timing == cputime in seconds - prologue : 0.474912E+01 - main loop : 0.167954E+02 - epilogue : 0.173890E+00 - total : 0.217184E+02 - cputime/step: 0.209943E+01 ( 8 evalulations, 1 linesearches) + prologue : 0.147116E+01 + main loop : 0.852074E+01 + epilogue : 0.907870E-01 + total : 0.100827E+02 + cputime/step: 0.106509E+01 ( 8 evalulations, 1 linesearches) Time spent doing total step percent - total time : 0.217192E+02 0.271490E+01 100.0 % - i/o time : 0.389558E+00 0.486947E-01 1.8 % - FFTs : 0.970385E+01 0.121298E+01 44.7 % - dot products : 0.476889E-01 0.596111E-02 0.2 % - geodesic : 0.368990E-01 0.461237E-02 0.2 % - ffm_dgemm : 0.344400E-02 0.430500E-03 0.0 % - fmf_dgemm : 0.306870E-01 0.383587E-02 0.1 % - mmm_dgemm : 0.920000E-04 0.115000E-04 0.0 % - m_diagonalize : 0.107999E-03 0.134999E-04 0.0 % - exchange correlation : 0.561538E+01 0.701923E+00 25.9 % - local pseudopotentials : 0.171020E-01 0.213775E-02 0.1 % - non-local pseudopotentials : 0.870390E-01 0.108799E-01 0.4 % - hartree potentials : 0.165890E-01 0.207363E-02 0.1 % - ion-ion interaction : 0.176040E-01 0.220050E-02 0.1 % - structure factors : 0.270520E-01 0.338150E-02 0.1 % - phase factors : 0.209990E-04 0.262488E-05 0.0 % - masking and packing : 0.994070E+00 0.124259E+00 4.6 % - queue fft : 0.141055E+01 0.176318E+00 6.5 % - queue fft (serial) : 0.676402E+00 0.845502E-01 3.1 % - queue fft (message passing): 0.692574E+00 0.865717E-01 3.2 % - non-local psp FFM : 0.361170E-01 0.451463E-02 0.2 % - non-local psp FMF : 0.160870E-01 0.201087E-02 0.1 % - non-local psp FFM A : 0.922699E-02 0.115337E-02 0.0 % - non-local psp FFM B : 0.179700E-01 0.224625E-02 0.1 % + total time : 0.100845E+02 0.126057E+01 100.0 % + i/o time : 0.205163E+00 0.256454E-01 2.0 % + FFTs : 0.624882E+01 0.781103E+00 62.0 % + dot products : 0.179129E-01 0.223911E-02 0.2 % + geodesic : 0.802800E-02 0.100350E-02 0.1 % + ffm_dgemm : 0.117500E-02 0.146875E-03 0.0 % + fmf_dgemm : 0.630997E-02 0.788747E-03 0.1 % + mmm_dgemm : 0.470000E-04 0.587500E-05 0.0 % + m_diagonalize : 0.519980E-04 0.649975E-05 0.0 % + exchange correlation : 0.187474E+01 0.234342E+00 18.6 % + local pseudopotentials : 0.555600E-02 0.694500E-03 0.1 % + non-local pseudopotentials : 0.296980E-01 0.371225E-02 0.3 % + hartree potentials : 0.668900E-02 0.836125E-03 0.1 % + ion-ion interaction : 0.531600E-02 0.664500E-03 0.1 % + structure factors : 0.960197E-02 0.120025E-02 0.1 % + phase factors : 0.100000E-04 0.125000E-05 0.0 % + masking and packing : 0.326199E+00 0.407749E-01 3.2 % + queue fft : 0.870356E+00 0.108795E+00 8.6 % + queue fft (serial) : 0.623576E+00 0.779470E-01 6.2 % + queue fft (message passing): 0.233947E+00 0.292434E-01 2.3 % + non-local psp FFM : 0.152290E-01 0.190363E-02 0.2 % + non-local psp FMF : 0.443400E-02 0.554250E-03 0.0 % + non-local psp FFM A : 0.444398E-02 0.555497E-03 0.0 % + non-local psp FFM B : 0.641400E-02 0.801751E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:40:42 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:46:06 2022 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -17.08748137 0.0D+00 0.02330 0.01146 0.00000 0.00000 1206.9 +@ 0 -17.08748137 0.0D+00 0.02330 0.01146 0.00000 0.00000 625.2 **************************************************** @@ -1578,13 +1580,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:40:42 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:46:06 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -1634,8 +1636,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1652,21 +1654,21 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:40:47 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:46:08 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1708745608E+02 -0.67804E-03 0.39082E-01 - 20 -0.1708970231E+02 -0.13543E-03 0.99441E-04 - 30 -0.1709029281E+02 -0.30647E-04 0.31343E-04 - 40 -0.1709045789E+02 -0.10321E-04 0.34222E-05 + 10 -0.1708745608E+02 -0.67803E-03 0.39082E-01 + 20 -0.1708970231E+02 -0.13543E-03 0.99442E-04 + 30 -0.1709029281E+02 -0.30646E-04 0.31343E-04 + 40 -0.1709045789E+02 -0.10321E-04 0.34221E-05 50 -0.1709051967E+02 -0.33453E-05 0.18134E-05 - 60 -0.1709055093E+02 -0.14338E-05 0.62261E-06 - 70 -0.1709056080E+02 -0.70100E-06 0.22678E-06 - 80 -0.1709056536E+02 -0.28491E-06 0.10168E-06 - 90 -0.1709056739E+02 -0.11497E-06 0.56467E-07 - 100 -0.1709056748E+02 -0.91694E-07 0.18905E-09 + 60 -0.1709055093E+02 -0.14338E-05 0.62260E-06 + 70 -0.1709056080E+02 -0.70108E-06 0.22678E-06 + 80 -0.1709056536E+02 -0.28493E-06 0.10168E-06 + 90 -0.1709056739E+02 -0.11361E-06 0.55918E-07 + 100 -0.1709056748E+02 -0.92248E-07 0.18582E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:47:50 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:50:00 2022 <<< == Summary Of Results == @@ -1674,23 +1676,23 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1709056748E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3915812105E+01 ( -0.97895E+00/electron) - hartree energy : 0.1687138733E+02 ( 0.42178E+01/electron) - exc-corr energy : -0.4120110864E+01 ( -0.10300E+01/electron) - ion-ion energy : 0.2451767721E+01 ( 0.81726E+00/ion) + total orbital energy: -0.3915809608E+01 ( -0.97895E+00/electron) + hartree energy : 0.1687138996E+02 ( 0.42178E+01/electron) + exc-corr energy : -0.4120111403E+01 ( -0.10300E+01/electron) + ion-ion energy : 0.2451767722E+01 ( 0.81726E+00/ion) - kinetic (planewave) : 0.1231523805E+02 ( 0.30788E+01/electron) - V_local (planewave) : -0.4340984838E+02 ( -0.10852E+02/electron) - V_nl (planewave) : -0.1199001331E+01 ( -0.29975E+00/electron) - V_Coul (planewave) : 0.3374277466E+02 ( 0.84357E+01/electron) - V_xc. (planewave) : -0.5364975096E+01 ( -0.13412E+01/electron) - Virial Coefficient : -0.1317964792E+01 + kinetic (planewave) : 0.1231523985E+02 ( 0.30788E+01/electron) + V_local (planewave) : -0.4340985266E+02 ( -0.10852E+02/electron) + V_nl (planewave) : -0.1199000958E+01 ( -0.29975E+00/electron) + V_Coul (planewave) : 0.3374277993E+02 ( 0.84357E+01/electron) + V_xc. (planewave) : -0.5364975775E+01 ( -0.13412E+01/electron) + Virial Coefficient : -0.1317964543E+01 orbital energies: - -0.2496808E+00 ( -6.794eV) - -0.3318591E+00 ( -9.030eV) - -0.4595182E+00 ( -12.504eV) - -0.9168480E+00 ( -24.949eV) + -0.2496804E+00 ( -6.794eV) + -0.3318586E+00 ( -9.030eV) + -0.4595180E+00 ( -12.504eV) + -0.9168478E+00 ( -24.949eV) Total PSPW energy : -0.1709056748E+02 @@ -1724,40 +1726,40 @@ mu = ( 0.0000, 0.7405, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.472860E+01 - main loop : 0.423009E+03 - epilogue : 0.194166E+00 - total : 0.427932E+03 - cputime/step: 0.208379E+01 ( 203 evalulations, 91 linesearches) + prologue : 0.146996E+01 + main loop : 0.232654E+03 + epilogue : 0.103651E+00 + total : 0.234227E+03 + cputime/step: 0.114608E+01 ( 203 evalulations, 91 linesearches) Time spent doing total step percent - total time : 0.427932E+03 0.210804E+01 100.0 % - i/o time : 0.407903E+00 0.200937E-02 0.1 % - FFTs : 0.245776E+03 0.121072E+01 57.4 % - dot products : 0.113254E+01 0.557899E-02 0.3 % - geodesic : 0.203004E+01 0.100002E-01 0.5 % - ffm_dgemm : 0.300657E+00 0.148107E-02 0.1 % - fmf_dgemm : 0.150653E+01 0.742133E-02 0.4 % - mmm_dgemm : 0.461400E-02 0.227291E-04 0.0 % - m_diagonalize : 0.499595E-02 0.246106E-04 0.0 % - exchange correlation : 0.141224E+03 0.695686E+00 33.0 % - local pseudopotentials : 0.770300E-02 0.379458E-04 0.0 % - non-local pseudopotentials : 0.176333E+01 0.868636E-02 0.4 % - hartree potentials : 0.354984E+00 0.174869E-02 0.1 % - ion-ion interaction : 0.577940E-01 0.284700E-03 0.0 % - structure factors : 0.376010E+00 0.185226E-02 0.1 % - phase factors : 0.190000E-04 0.935961E-07 0.0 % - masking and packing : 0.235688E+02 0.116103E+00 5.5 % - queue fft : 0.352898E+02 0.173842E+00 8.2 % - queue fft (serial) : 0.168367E+02 0.829393E-01 3.9 % - queue fft (message passing): 0.174088E+02 0.857576E-01 4.1 % - non-local psp FFM : 0.907668E+00 0.447127E-02 0.2 % - non-local psp FMF : 0.414054E+00 0.203967E-02 0.1 % - non-local psp FFM A : 0.235412E+00 0.115966E-02 0.1 % - non-local psp FFM B : 0.463533E+00 0.228341E-02 0.1 % + total time : 0.234229E+03 0.115384E+01 100.0 % + i/o time : 0.208585E+00 0.102751E-02 0.1 % + FFTs : 0.169961E+03 0.837246E+00 72.6 % + dot products : 0.523392E+00 0.257829E-02 0.2 % + geodesic : 0.688057E+00 0.338944E-02 0.3 % + ffm_dgemm : 0.116605E+00 0.574410E-03 0.0 % + fmf_dgemm : 0.453104E+00 0.223204E-02 0.2 % + mmm_dgemm : 0.266700E-02 0.131379E-04 0.0 % + m_diagonalize : 0.293593E-02 0.144627E-04 0.0 % + exchange correlation : 0.493690E+02 0.243197E+00 21.1 % + local pseudopotentials : 0.254200E-02 0.125222E-04 0.0 % + non-local pseudopotentials : 0.680976E+00 0.335456E-02 0.3 % + hartree potentials : 0.200158E+00 0.986000E-03 0.1 % + ion-ion interaction : 0.264700E-01 0.130394E-03 0.0 % + structure factors : 0.139878E+00 0.689056E-03 0.1 % + phase factors : 0.100000E-04 0.492611E-07 0.0 % + masking and packing : 0.980679E+01 0.483093E-01 4.2 % + queue fft : 0.239421E+02 0.117941E+00 10.2 % + queue fft (serial) : 0.166957E+02 0.822446E-01 7.1 % + queue fft (message passing): 0.688413E+01 0.339120E-01 2.9 % + non-local psp FFM : 0.399944E+00 0.197017E-02 0.2 % + non-local psp FMF : 0.128766E+00 0.634315E-03 0.1 % + non-local psp FFM A : 0.107902E+00 0.531535E-03 0.0 % + non-local psp FFM B : 0.169759E+00 0.836251E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:47:50 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:50:00 2022 <<< Line search: step= 1.00 grad=-5.6D-03 hess= 2.6D-03 energy= -17.090567 mode=downhill new step= 1.10 predicted energy= -17.090595 @@ -1774,9 +1776,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000001 -0.12396214 -0.00000000 - 2 H 1.0000 -0.72843286 0.50023107 0.00000000 - 3 H 1.0000 0.72843287 0.50023107 0.00000000 + 1 O 8.0000 -0.00000001 -0.12396208 -0.00000000 + 2 H 1.0000 -0.72843294 0.50023104 0.00000000 + 3 H 1.0000 0.72843295 0.50023104 0.00000000 Atomic Mass ----------- @@ -1785,13 +1787,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.1894057107 + Effective nuclear repulsion energy (a.u.) 9.1894056802 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000778 0.0165634291 -0.0000000000 + -0.0000000778 0.0165642167 -0.0000000000 **************************************************** * * @@ -1808,13 +1810,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:47:50 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:50:00 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -1864,8 +1866,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -1882,42 +1884,42 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:47:55 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:50:02 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709015291E+02 -0.31933E-04 0.35723E-03 - 20 -0.1709028046E+02 -0.42888E-05 0.87262E-05 - 30 -0.1709030195E+02 -0.94248E-06 0.14765E-05 - 40 -0.1709030745E+02 -0.30836E-06 0.25146E-06 - 50 -0.1709030909E+02 -0.91922E-07 0.26029E-07 + 10 -0.1709015160E+02 -0.31750E-04 0.35638E-03 + 20 -0.1709027954E+02 -0.42213E-05 0.86155E-05 + 30 -0.1709030165E+02 -0.10464E-05 0.15027E-05 + 40 -0.1709030728E+02 -0.32181E-06 0.25715E-06 + 50 -0.1709030902E+02 -0.95217E-07 0.30236E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:51:49 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:52:06 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709030909E+02 ( -0.56968E+01/ion) - total orbital energy: -0.3919233302E+01 ( -0.97981E+00/electron) - hartree energy : 0.1687144974E+02 ( 0.42179E+01/electron) - exc-corr energy : -0.4120181823E+01 ( -0.10300E+01/electron) - ion-ion energy : 0.2455521960E+01 ( 0.81851E+00/ion) + total energy : -0.1709030902E+02 ( -0.56968E+01/ion) + total orbital energy: -0.3919221440E+01 ( -0.97981E+00/electron) + hartree energy : 0.1687146270E+02 ( 0.42179E+01/electron) + exc-corr energy : -0.4120185548E+01 ( -0.10300E+01/electron) + ion-ion energy : 0.2455521929E+01 ( 0.81851E+00/ion) - kinetic (planewave) : 0.1231156119E+02 ( 0.30779E+01/electron) - V_local (planewave) : -0.4341285274E+02 ( -0.10853E+02/electron) - V_nl (planewave) : -0.1195807411E+01 ( -0.29895E+00/electron) - V_Coul (planewave) : 0.3374289947E+02 ( 0.84357E+01/electron) - V_xc. (planewave) : -0.5365033810E+01 ( -0.13413E+01/electron) - Virial Coefficient : -0.1318337637E+01 + kinetic (planewave) : 0.1231156090E+02 ( 0.30779E+01/electron) + V_local (planewave) : -0.4341287850E+02 ( -0.10853E+02/electron) + V_nl (planewave) : -0.1195790500E+01 ( -0.29895E+00/electron) + V_Coul (planewave) : 0.3374292540E+02 ( 0.84357E+01/electron) + V_xc. (planewave) : -0.5365038739E+01 ( -0.13413E+01/electron) + Virial Coefficient : -0.1318336681E+01 orbital energies: - -0.2500979E+00 ( -6.806eV) - -0.3348792E+00 ( -9.113eV) - -0.4567921E+00 ( -12.430eV) - -0.9178476E+00 ( -24.976eV) + -0.2500961E+00 ( -6.806eV) + -0.3348766E+00 ( -9.113eV) + -0.4567911E+00 ( -12.430eV) + -0.9178469E+00 ( -24.976eV) - Total PSPW energy : -0.1709030909E+02 + Total PSPW energy : -0.1709030902E+02 === Spin Contamination === @@ -1937,23 +1939,23 @@ ionic ( -0.0000, 0.0606, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.7467, -0.0000 ) au -|mu| = 0.7467 au, 1.8979 Debye +mu = ( 0.0000, 0.7466, -0.0000 ) au +|mu| = 0.7466 au, 1.8976 Debye -Translation force removed: ( 0.00000 0.01081 0.00000) +Translation force removed: ( 0.00000 0.01071 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.005165 0.000001 ) - 2 H ( -0.001794 -0.020654 -0.000003 ) - 3 H ( 0.001794 -0.020654 -0.000003 ) + 1 O ( 0.000000 0.005140 -0.000000 ) + 2 H ( -0.001797 -0.020552 0.000000 ) + 3 H ( 0.001797 -0.020552 0.000000 ) C.O.M. ( 0.000000 -0.000000 0.000000 ) =============================================== - |F| = 0.297700E-01 - |F|/nion = 0.992332E-02 - max|Fatom|= 0.207313E-01 ( 1.066eV/Angstrom) + |F| = 0.296254E-01 + |F|/nion = 0.987514E-02 + max|Fatom|= 0.206307E-01 ( 1.061eV/Angstrom) @@ -1966,44 +1968,44 @@ Translation force removed: ( 0.00000 0.01081 0.00000) == Timing == cputime in seconds - prologue : 0.479890E+01 - main loop : 0.234034E+03 - epilogue : 0.201136E+00 - total : 0.239034E+03 - cputime/step: 0.208959E+01 ( 112 evalulations, 50 linesearches) + prologue : 0.151604E+01 + main loop : 0.124676E+03 + epilogue : 0.828910E-01 + total : 0.126275E+03 + cputime/step: 0.111318E+01 ( 112 evalulations, 50 linesearches) Time spent doing total step percent - total time : 0.239034E+03 0.213423E+01 100.0 % - i/o time : 0.423219E+00 0.377874E-02 0.2 % - FFTs : 0.135650E+03 0.121116E+01 56.7 % - dot products : 0.631431E+00 0.563778E-02 0.3 % - geodesic : 0.112489E+01 0.100437E-01 0.5 % - ffm_dgemm : 0.167121E+00 0.149215E-02 0.1 % - fmf_dgemm : 0.835300E+00 0.745803E-02 0.3 % - mmm_dgemm : 0.255000E-02 0.227679E-04 0.0 % - m_diagonalize : 0.288397E-02 0.257497E-04 0.0 % - exchange correlation : 0.784652E+02 0.700582E+00 32.8 % - local pseudopotentials : 0.175990E-01 0.157134E-03 0.0 % - non-local pseudopotentials : 0.981433E+00 0.876279E-02 0.4 % - hartree potentials : 0.198823E+00 0.177521E-02 0.1 % - ion-ion interaction : 0.400000E-01 0.357143E-03 0.0 % - structure factors : 0.213385E+00 0.190522E-02 0.1 % - phase factors : 0.210000E-04 0.187500E-06 0.0 % - masking and packing : 0.130165E+02 0.116219E+00 5.4 % - queue fft : 0.194707E+02 0.173846E+00 8.1 % - queue fft (serial) : 0.928799E+01 0.829285E-01 3.9 % - queue fft (message passing): 0.960692E+01 0.857760E-01 4.0 % - non-local psp FFM : 0.490370E+00 0.437830E-02 0.2 % - non-local psp FMF : 0.230822E+00 0.206091E-02 0.1 % - non-local psp FFM A : 0.127794E+00 0.114102E-02 0.1 % - non-local psp FFM B : 0.253077E+00 0.225962E-02 0.1 % + total time : 0.126277E+03 0.112747E+01 100.0 % + i/o time : 0.214265E+00 0.191308E-02 0.2 % + FFTs : 0.913440E+02 0.815572E+00 72.3 % + dot products : 0.280814E+00 0.250727E-02 0.2 % + geodesic : 0.344072E+00 0.307207E-02 0.3 % + ffm_dgemm : 0.590001E-01 0.526787E-03 0.0 % + fmf_dgemm : 0.225466E+00 0.201309E-02 0.2 % + mmm_dgemm : 0.130300E-02 0.116339E-04 0.0 % + m_diagonalize : 0.147396E-02 0.131604E-04 0.0 % + exchange correlation : 0.266609E+02 0.238044E+00 21.1 % + local pseudopotentials : 0.669600E-02 0.597857E-04 0.0 % + non-local pseudopotentials : 0.379776E+00 0.339086E-02 0.3 % + hartree potentials : 0.107410E+00 0.959018E-03 0.1 % + ion-ion interaction : 0.140480E-01 0.125429E-03 0.0 % + structure factors : 0.783636E-01 0.699675E-03 0.1 % + phase factors : 0.100000E-04 0.892857E-07 0.0 % + masking and packing : 0.481927E+01 0.430292E-01 3.8 % + queue fft : 0.129504E+02 0.115629E+00 10.3 % + queue fft (serial) : 0.905959E+01 0.808892E-01 7.2 % + queue fft (message passing): 0.369124E+01 0.329575E-01 2.9 % + non-local psp FFM : 0.224262E+00 0.200234E-02 0.2 % + non-local psp FMF : 0.691180E-01 0.617125E-03 0.1 % + non-local psp FFM A : 0.624147E-01 0.557274E-03 0.0 % + non-local psp FFM B : 0.922250E-01 0.823437E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:51:49 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:52:07 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -17.09030909 -2.8D-03 0.02065 0.00992 0.08905 0.15603 1873.9 +@ 1 -17.09030902 -2.8D-03 0.02055 0.00988 0.08905 0.15603 985.7 **************************************************** @@ -2021,13 +2023,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:51:49 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:52:07 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -2077,8 +2079,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2095,45 +2097,45 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:51:54 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:52:08 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1708833009E+02 -0.31931E-03 0.20284E-01 - 20 -0.1708973838E+02 -0.66322E-04 0.72924E-04 - 30 -0.1709002816E+02 -0.13697E-04 0.12689E-04 - 40 -0.1709009463E+02 -0.35445E-05 0.13662E-05 - 50 -0.1709011093E+02 -0.90419E-06 0.41081E-06 - 60 -0.1709011812E+02 -0.52321E-06 0.62139E-07 - 70 -0.1709012034E+02 -0.15508E-06 0.15094E-07 - 80 -0.1709012102E+02 -0.91639E-07 0.62338E-08 + 10 -0.1708832983E+02 -0.31100E-03 0.20188E-01 + 20 -0.1708975691E+02 -0.67778E-04 0.76012E-04 + 30 -0.1709003439E+02 -0.11691E-04 0.11531E-04 + 40 -0.1709009927E+02 -0.29492E-05 0.13179E-05 + 50 -0.1709011474E+02 -0.81980E-06 0.45435E-06 + 60 -0.1709012167E+02 -0.51691E-06 0.58899E-07 + 70 -0.1709012411E+02 -0.13246E-06 0.11884E-07 + 80 -0.1709012470E+02 -0.97490E-07 0.47132E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 12:57:49 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:55:16 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709012102E+02 ( -0.56967E+01/ion) - total orbital energy: -0.3937220647E+01 ( -0.98431E+00/electron) - hartree energy : 0.1697772186E+02 ( 0.42444E+01/electron) - exc-corr energy : -0.4136915644E+01 ( -0.10342E+01/electron) - ion-ion energy : 0.2574023564E+01 ( 0.85801E+00/ion) + total energy : -0.1709012470E+02 ( -0.56967E+01/ion) + total orbital energy: -0.3937080883E+01 ( -0.98427E+00/electron) + hartree energy : 0.1697743461E+02 ( 0.42444E+01/electron) + exc-corr energy : -0.4136868614E+01 ( -0.10342E+01/electron) + ion-ion energy : 0.2573608489E+01 ( 0.85787E+00/ion) - kinetic (planewave) : 0.1240441659E+02 ( 0.31011E+01/electron) - V_local (planewave) : -0.4367016148E+02 ( -0.10918E+02/electron) - V_nl (planewave) : -0.1239205905E+01 ( -0.30980E+00/electron) - V_Coul (planewave) : 0.3395544371E+02 ( 0.84889E+01/electron) - V_xc. (planewave) : -0.5387713564E+01 ( -0.13469E+01/electron) - Virial Coefficient : -0.1317404742E+01 + kinetic (planewave) : 0.1240418510E+02 ( 0.31010E+01/electron) + V_local (planewave) : -0.4366937618E+02 ( -0.10917E+02/electron) + V_nl (planewave) : -0.1239108098E+01 ( -0.30978E+00/electron) + V_Coul (planewave) : 0.3395486921E+02 ( 0.84887E+01/electron) + V_xc. (planewave) : -0.5387650917E+01 ( -0.13469E+01/electron) + Virial Coefficient : -0.1317399398E+01 orbital energies: - -0.2499208E+00 ( -6.801eV) - -0.3207029E+00 ( -8.727eV) - -0.4778002E+00 ( -13.002eV) - -0.9201864E+00 ( -25.040eV) + -0.2499102E+00 ( -6.800eV) + -0.3207165E+00 ( -8.727eV) + -0.4777470E+00 ( -13.000eV) + -0.9201668E+00 ( -25.039eV) - Total PSPW energy : -0.1709012102E+02 + Total PSPW energy : -0.1709012470E+02 === Spin Contamination === @@ -2145,16 +2147,16 @@ Time spent doing total step percent == Center of Charge == -spin up ( 0.0000, 0.0207, -0.0000 ) -spin down ( 0.0000, 0.0207, -0.0000 ) - total ( 0.0000, 0.0207, -0.0000 ) -ionic ( 0.0000, 0.1089, 0.0000 ) +spin up ( 0.0000, 0.0206, 0.0000 ) +spin down ( 0.0000, 0.0206, 0.0000 ) + total ( 0.0000, 0.0206, 0.0000 ) +ionic ( 0.0000, 0.1088, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.7060, 0.0000 ) au -|mu| = 0.7060 au, 1.7943 Debye +mu = ( -0.0000, 0.7060, -0.0000 ) au +|mu| = 0.7060 au, 1.7945 Debye output psi filename:./pspw_vs98_H2O1.movecs @@ -2165,43 +2167,43 @@ mu = ( -0.0000, 0.7060, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.474007E+01 - main loop : 0.355403E+03 - epilogue : 0.236758E+00 - total : 0.360380E+03 - cputime/step: 0.210298E+01 ( 169 evalulations, 76 linesearches) + prologue : 0.155984E+01 + main loop : 0.187701E+03 + epilogue : 0.870000E-01 + total : 0.189348E+03 + cputime/step: 0.112396E+01 ( 167 evalulations, 75 linesearches) Time spent doing total step percent - total time : 0.360381E+03 0.213243E+01 100.0 % - i/o time : 0.449327E+00 0.265874E-02 0.1 % - FFTs : 0.206748E+03 0.122336E+01 57.4 % - dot products : 0.953752E+00 0.564350E-02 0.3 % - geodesic : 0.171009E+01 0.101189E-01 0.5 % - ffm_dgemm : 0.252798E+00 0.149585E-02 0.1 % - fmf_dgemm : 0.127104E+01 0.752093E-02 0.4 % - mmm_dgemm : 0.389500E-02 0.230473E-04 0.0 % - m_diagonalize : 0.436296E-02 0.258163E-04 0.0 % - exchange correlation : 0.118506E+03 0.701222E+00 32.9 % - local pseudopotentials : 0.749200E-02 0.443314E-04 0.0 % - non-local pseudopotentials : 0.148712E+01 0.879951E-02 0.4 % - hartree potentials : 0.297303E+00 0.175919E-02 0.1 % - ion-ion interaction : 0.444120E-01 0.262793E-03 0.0 % - structure factors : 0.319785E+00 0.189222E-02 0.1 % - phase factors : 0.200000E-04 0.118343E-06 0.0 % - masking and packing : 0.197942E+02 0.117125E+00 5.5 % - queue fft : 0.296447E+02 0.175412E+00 8.2 % - queue fft (serial) : 0.142068E+02 0.840641E-01 3.9 % - queue fft (message passing): 0.145723E+02 0.862267E-01 4.0 % - non-local psp FFM : 0.767936E+00 0.454400E-02 0.2 % - non-local psp FMF : 0.347460E+00 0.205598E-02 0.1 % - non-local psp FFM A : 0.197049E+00 0.116597E-02 0.1 % - non-local psp FFM B : 0.387936E+00 0.229548E-02 0.1 % + total time : 0.189350E+03 0.113383E+01 100.0 % + i/o time : 0.191482E+00 0.114660E-02 0.1 % + FFTs : 0.137060E+03 0.820718E+00 72.4 % + dot products : 0.423541E+00 0.253618E-02 0.2 % + geodesic : 0.528830E+00 0.316665E-02 0.3 % + ffm_dgemm : 0.928932E-01 0.556247E-03 0.0 % + fmf_dgemm : 0.342950E+00 0.205359E-02 0.2 % + mmm_dgemm : 0.213400E-02 0.127784E-04 0.0 % + m_diagonalize : 0.241094E-02 0.144368E-04 0.0 % + exchange correlation : 0.399765E+02 0.239380E+00 21.1 % + local pseudopotentials : 0.272800E-02 0.163353E-04 0.0 % + non-local pseudopotentials : 0.559124E+00 0.334805E-02 0.3 % + hartree potentials : 0.156347E+00 0.936210E-03 0.1 % + ion-ion interaction : 0.172740E-01 0.103437E-03 0.0 % + structure factors : 0.110983E+00 0.664572E-03 0.1 % + phase factors : 0.120000E-04 0.718563E-07 0.0 % + masking and packing : 0.771919E+01 0.462227E-01 4.1 % + queue fft : 0.197616E+02 0.118333E+00 10.4 % + queue fft (serial) : 0.138504E+02 0.829367E-01 7.3 % + queue fft (message passing): 0.561964E+01 0.336505E-01 3.0 % + non-local psp FFM : 0.328520E+00 0.196719E-02 0.2 % + non-local psp FMF : 0.106117E+00 0.635431E-03 0.1 % + non-local psp FFM A : 0.895166E-01 0.536028E-03 0.0 % + non-local psp FFM B : 0.137404E+00 0.822779E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 12:57:50 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:55:16 2022 <<< Line search: - step= 1.00 grad=-2.2D-03 hess= 2.4D-03 energy= -17.090121 mode=bracket - new step= 0.46 predicted energy= -17.090807 + step= 1.00 grad=-2.2D-03 hess= 2.3D-03 energy= -17.090125 mode=bracket + new step= 0.46 predicted energy= -17.090805 -------- Step 2 @@ -2215,9 +2217,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.10515617 0.00000000 - 2 H 1.0000 -0.74005467 0.49082808 -0.00000000 - 3 H 1.0000 0.74005467 0.49082808 -0.00000000 + 1 O 8.0000 -0.00000000 -0.10517598 -0.00000000 + 2 H 1.0000 -0.74005643 0.49083799 0.00000000 + 3 H 1.0000 0.74005643 0.49083799 0.00000000 Atomic Mass ----------- @@ -2226,13 +2228,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2681181692 + Effective nuclear repulsion energy (a.u.) 9.2679296601 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000367 0.2653304553 0.0000000000 + -0.0000000371 0.2650683239 0.0000000000 **************************************************** * * @@ -2249,13 +2251,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 12:57:50 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:55:16 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -2305,8 +2307,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2323,45 +2325,44 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 12:57:56 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:55:18 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1708970193E+02 -0.16259E-03 0.57292E-02 - 20 -0.1709051071E+02 -0.27164E-04 0.54037E-04 - 30 -0.1709063736E+02 -0.85915E-05 0.38584E-05 - 40 -0.1709067892E+02 -0.19817E-05 0.19323E-05 - 50 -0.1709069065E+02 -0.67325E-06 0.21644E-06 - 60 -0.1709069455E+02 -0.24790E-06 0.39048E-07 - 70 -0.1709069615E+02 -0.10007E-06 0.23901E-07 - 80 -0.1709069624E+02 -0.90235E-07 0.15698E-09 + 10 -0.1708970525E+02 -0.16978E-03 0.56851E-02 + 20 -0.1709051552E+02 -0.28786E-04 0.53807E-04 + 30 -0.1709064779E+02 -0.71952E-05 0.53780E-05 + 40 -0.1709068303E+02 -0.16898E-05 0.18992E-05 + 50 -0.1709069266E+02 -0.51538E-06 0.12533E-06 + 60 -0.1709069566E+02 -0.18927E-06 0.29870E-07 + 70 -0.1709069655E+02 -0.87112E-07 0.94461E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:03:50 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:58:05 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709069624E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3929923255E+01 ( -0.98248E+00/electron) - hartree energy : 0.1692142831E+02 ( 0.42304E+01/electron) - exc-corr energy : -0.4128099767E+01 ( -0.10320E+01/electron) - ion-ion energy : 0.2513007463E+01 ( 0.83767E+00/ion) + total energy : -0.1709069655E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3929862411E+01 ( -0.98247E+00/electron) + hartree energy : 0.1692134517E+02 ( 0.42303E+01/electron) + exc-corr energy : -0.4128092333E+01 ( -0.10320E+01/electron) + ion-ion energy : 0.2512866301E+01 ( 0.83762E+00/ion) - kinetic (planewave) : 0.1235469470E+02 ( 0.30887E+01/electron) - V_local (planewave) : -0.4353619143E+02 ( -0.10884E+02/electron) - V_nl (planewave) : -0.1215535508E+01 ( -0.30388E+00/electron) - V_Coul (planewave) : 0.3384285661E+02 ( 0.84607E+01/electron) - V_xc. (planewave) : -0.5375747624E+01 ( -0.13439E+01/electron) - Virial Coefficient : -0.1318091491E+01 + kinetic (planewave) : 0.1235467944E+02 ( 0.30887E+01/electron) + V_local (planewave) : -0.4353595758E+02 ( -0.10884E+02/electron) + V_nl (planewave) : -0.1215537552E+01 ( -0.30388E+00/electron) + V_Coul (planewave) : 0.3384269035E+02 ( 0.84607E+01/electron) + V_xc. (planewave) : -0.5375737068E+01 ( -0.13439E+01/electron) + Virial Coefficient : -0.1318086959E+01 orbital energies: - -0.2500980E+00 ( -6.806eV) - -0.3285178E+00 ( -8.939eV) - -0.4667479E+00 ( -12.701eV) - -0.9195979E+00 ( -25.024eV) + -0.2500938E+00 ( -6.805eV) + -0.3285212E+00 ( -8.940eV) + -0.4667313E+00 ( -12.701eV) + -0.9195849E+00 ( -25.023eV) - Total PSPW energy : -0.1709069624E+02 + Total PSPW energy : -0.1709069655E+02 === Spin Contamination === @@ -2373,31 +2374,31 @@ Time spent doing total step percent == Center of Charge == -spin up ( -0.0000, -0.0083, 0.0000 ) -spin down ( -0.0000, -0.0083, 0.0000 ) - total ( -0.0000, -0.0083, 0.0000 ) +spin up ( -0.0000, -0.0083, -0.0000 ) +spin down ( -0.0000, -0.0083, -0.0000 ) + total ( -0.0000, -0.0083, -0.0000 ) ionic ( -0.0000, 0.0828, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.7288, -0.0000 ) au -|mu| = 0.7288 au, 1.8523 Debye +mu = ( -0.0000, 0.7289, 0.0000 ) au +|mu| = 0.7289 au, 1.8525 Debye -Translation force removed: ( 0.00000 -0.00790 -0.00001) +Translation force removed: ( 0.00000 -0.00772 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 -0.001249 -0.000002 ) - 2 H ( -0.002468 0.004993 0.000007 ) - 3 H ( 0.002468 0.004993 0.000007 ) - C.O.M. ( -0.000000 0.000000 -0.000000 ) + 1 O ( 0.000000 -0.001200 -0.000001 ) + 2 H ( -0.002456 0.004799 0.000005 ) + 3 H ( 0.002456 0.004799 0.000005 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.797441E-02 - |F|/nion = 0.265814E-02 - max|Fatom|= 0.556923E-02 ( 0.286eV/Angstrom) + |F| = 0.771838E-02 + |F|/nion = 0.257279E-02 + max|Fatom|= 0.539134E-02 ( 0.277eV/Angstrom) @@ -2410,44 +2411,44 @@ Translation force removed: ( 0.00000 -0.00790 -0.00001) == Timing == cputime in seconds - prologue : 0.608180E+01 - main loop : 0.354292E+03 - epilogue : 0.210741E+00 - total : 0.360585E+03 - cputime/step: 0.222825E+01 ( 159 evalulations, 71 linesearches) + prologue : 0.162899E+01 + main loop : 0.167224E+03 + epilogue : 0.993590E-01 + total : 0.168953E+03 + cputime/step: 0.112231E+01 ( 149 evalulations, 67 linesearches) Time spent doing total step percent - total time : 0.360585E+03 0.226783E+01 100.0 % - i/o time : 0.528797E+00 0.332577E-02 0.1 % - FFTs : 0.207192E+03 0.130310E+01 57.5 % - dot products : 0.101378E+01 0.637595E-02 0.3 % - geodesic : 0.168553E+01 0.106008E-01 0.5 % - ffm_dgemm : 0.266941E+00 0.167887E-02 0.1 % - fmf_dgemm : 0.123526E+01 0.776895E-02 0.3 % - mmm_dgemm : 0.392600E-02 0.246918E-04 0.0 % - m_diagonalize : 0.427797E-02 0.269055E-04 0.0 % - exchange correlation : 0.118311E+03 0.744094E+00 32.8 % - local pseudopotentials : 0.182120E-01 0.114541E-03 0.0 % - non-local pseudopotentials : 0.150538E+01 0.946779E-02 0.4 % - hartree potentials : 0.291743E+00 0.183486E-02 0.1 % - ion-ion interaction : 0.599870E-01 0.377277E-03 0.0 % - structure factors : 0.324934E+00 0.204361E-02 0.1 % - phase factors : 0.240000E-04 0.150943E-06 0.0 % - masking and packing : 0.197883E+02 0.124455E+00 5.5 % - queue fft : 0.294432E+02 0.185178E+00 8.2 % - queue fft (serial) : 0.142670E+02 0.897295E-01 4.0 % - queue fft (message passing): 0.143589E+02 0.903076E-01 4.0 % - non-local psp FFM : 0.792717E+00 0.498564E-02 0.2 % - non-local psp FMF : 0.332328E+00 0.209011E-02 0.1 % - non-local psp FFM A : 0.186504E+00 0.117298E-02 0.1 % - non-local psp FFM B : 0.378991E+00 0.238359E-02 0.1 % + total time : 0.168954E+03 0.113392E+01 100.0 % + i/o time : 0.247069E+00 0.165818E-02 0.1 % + FFTs : 0.122605E+03 0.822854E+00 72.6 % + dot products : 0.366228E+00 0.245790E-02 0.2 % + geodesic : 0.453275E+00 0.304211E-02 0.3 % + ffm_dgemm : 0.778452E-01 0.522451E-03 0.0 % + fmf_dgemm : 0.293861E+00 0.197222E-02 0.2 % + mmm_dgemm : 0.184400E-02 0.123758E-04 0.0 % + m_diagonalize : 0.193494E-02 0.129862E-04 0.0 % + exchange correlation : 0.360851E+02 0.242182E+00 21.4 % + local pseudopotentials : 0.717000E-02 0.481208E-04 0.0 % + non-local pseudopotentials : 0.496162E+00 0.332995E-02 0.3 % + hartree potentials : 0.137668E+00 0.923946E-03 0.1 % + ion-ion interaction : 0.206280E-01 0.138443E-03 0.0 % + structure factors : 0.103146E+00 0.692258E-03 0.1 % + phase factors : 0.170000E-04 0.114094E-06 0.0 % + masking and packing : 0.652066E+01 0.437628E-01 3.9 % + queue fft : 0.173554E+02 0.116479E+00 10.3 % + queue fft (serial) : 0.122498E+02 0.822132E-01 7.3 % + queue fft (message passing): 0.485073E+01 0.325552E-01 2.9 % + non-local psp FFM : 0.288498E+00 0.193623E-02 0.2 % + non-local psp FMF : 0.922270E-01 0.618973E-03 0.1 % + non-local psp FFM A : 0.795376E-01 0.533810E-03 0.0 % + non-local psp FFM B : 0.122332E+00 0.821020E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:03:50 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:58:05 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -17.09069624 -3.9D-04 0.00499 0.00266 0.01782 0.03554 2594.9 +@ 2 -17.09069655 -3.9D-04 0.00480 0.00257 0.01781 0.03550 1344.0 **************************************************** @@ -2465,13 +2466,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 13:03:50 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:58:05 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -2521,8 +2522,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2539,41 +2540,41 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 13:03:55 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:58:06 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709069530E+02 -0.57774E-05 0.53989E-04 - 20 -0.1709071506E+02 -0.77412E-06 0.12982E-05 - 30 -0.1709071875E+02 -0.17797E-06 0.14240E-06 - 40 -0.1709071938E+02 -0.94440E-07 0.11853E-07 + 10 -0.1709069834E+02 -0.50160E-05 0.52423E-04 + 20 -0.1709071556E+02 -0.66616E-06 0.10700E-05 + 30 -0.1709071876E+02 -0.14509E-06 0.11041E-06 + 40 -0.1709071922E+02 -0.97176E-07 0.66362E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:06:44 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 10:59:35 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709071938E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3920989698E+01 ( -0.98025E+00/electron) - hartree energy : 0.1689671237E+02 ( 0.42242E+01/electron) - exc-corr energy : -0.4123979941E+01 ( -0.10310E+01/electron) - ion-ion energy : 0.2480686655E+01 ( 0.82690E+00/ion) + total energy : -0.1709071922E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3921058183E+01 ( -0.98026E+00/electron) + hartree energy : 0.1689695259E+02 ( 0.42242E+01/electron) + exc-corr energy : -0.4124019694E+01 ( -0.10310E+01/electron) + ion-ion energy : 0.2480983217E+01 ( 0.82699E+00/ion) - kinetic (planewave) : 0.1233748765E+02 ( 0.30844E+01/electron) - V_local (planewave) : -0.4347209056E+02 ( -0.10868E+02/electron) - V_nl (planewave) : -0.1209535561E+01 ( -0.30238E+00/electron) - V_Coul (planewave) : 0.3379342474E+02 ( 0.84484E+01/electron) - V_xc. (planewave) : -0.5370275970E+01 ( -0.13426E+01/electron) - Virial Coefficient : -0.1317811033E+01 + kinetic (planewave) : 0.1233773203E+02 ( 0.30844E+01/electron) + V_local (planewave) : -0.4347270848E+02 ( -0.10868E+02/electron) + V_nl (planewave) : -0.1209658888E+01 ( -0.30241E+00/electron) + V_Coul (planewave) : 0.3379390519E+02 ( 0.84485E+01/electron) + V_xc. (planewave) : -0.5370328038E+01 ( -0.13426E+01/electron) + Virial Coefficient : -0.1317810289E+01 orbital energies: - -0.2496459E+00 ( -6.793eV) - -0.3280818E+00 ( -8.928eV) - -0.4651554E+00 ( -12.658eV) - -0.9176118E+00 ( -24.970eV) + -0.2496500E+00 ( -6.793eV) + -0.3280453E+00 ( -8.927eV) + -0.4652113E+00 ( -12.659eV) + -0.9176225E+00 ( -24.970eV) - Total PSPW energy : -0.1709071938E+02 + Total PSPW energy : -0.1709071922E+02 === Spin Contamination === @@ -2585,16 +2586,16 @@ Time spent doing total step percent == Center of Charge == -spin up ( 0.0000, -0.0105, 0.0000 ) -spin down ( 0.0000, -0.0105, 0.0000 ) - total ( 0.0000, -0.0105, 0.0000 ) -ionic ( 0.0000, 0.0808, 0.0000 ) +spin up ( 0.0000, -0.0104, -0.0000 ) +spin down ( 0.0000, -0.0104, -0.0000 ) + total ( 0.0000, -0.0104, -0.0000 ) +ionic ( 0.0000, 0.0809, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.7303, -0.0000 ) au -|mu| = 0.7303 au, 1.8561 Debye +mu = ( -0.0000, 0.7304, 0.0000 ) au +|mu| = 0.7304 au, 1.8563 Debye output psi filename:./pspw_vs98_H2O1.movecs @@ -2605,43 +2606,43 @@ mu = ( -0.0000, 0.7303, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.477702E+01 - main loop : 0.168810E+03 - epilogue : 0.197451E+00 - total : 0.173785E+03 - cputime/step: 0.208408E+01 ( 81 evalulations, 35 linesearches) + prologue : 0.150380E+01 + main loop : 0.888560E+02 + epilogue : 0.838200E-01 + total : 0.904437E+02 + cputime/step: 0.112476E+01 ( 79 evalulations, 34 linesearches) Time spent doing total step percent - total time : 0.173786E+03 0.214550E+01 100.0 % - i/o time : 0.429746E+00 0.530551E-02 0.2 % - FFTs : 0.980569E+02 0.121058E+01 56.4 % - dot products : 0.439300E+00 0.542346E-02 0.3 % - geodesic : 0.798299E+00 0.985554E-02 0.5 % - ffm_dgemm : 0.115395E+00 0.142463E-02 0.1 % - fmf_dgemm : 0.595303E+00 0.734942E-02 0.3 % - mmm_dgemm : 0.187800E-02 0.231852E-04 0.0 % - m_diagonalize : 0.192098E-02 0.237158E-04 0.0 % - exchange correlation : 0.563567E+02 0.695762E+00 32.4 % - local pseudopotentials : 0.745700E-02 0.920617E-04 0.0 % - non-local pseudopotentials : 0.694646E+00 0.857588E-02 0.4 % - hartree potentials : 0.142992E+00 0.176533E-02 0.1 % - ion-ion interaction : 0.220660E-01 0.272420E-03 0.0 % - structure factors : 0.150048E+00 0.185244E-02 0.1 % - phase factors : 0.190000E-04 0.234568E-06 0.0 % - masking and packing : 0.944633E+01 0.116621E+00 5.4 % - queue fft : 0.140451E+02 0.173397E+00 8.1 % - queue fft (serial) : 0.670270E+01 0.827494E-01 3.9 % - queue fft (message passing): 0.692464E+01 0.854894E-01 4.0 % - non-local psp FFM : 0.352327E+00 0.434972E-02 0.2 % - non-local psp FMF : 0.165951E+00 0.204878E-02 0.1 % - non-local psp FFM A : 0.922269E-01 0.113860E-02 0.1 % - non-local psp FFM B : 0.181500E+00 0.224074E-02 0.1 % + total time : 0.904456E+02 0.114488E+01 100.0 % + i/o time : 0.220781E+00 0.279470E-02 0.2 % + FFTs : 0.648133E+02 0.820422E+00 71.7 % + dot products : 0.199841E+00 0.252964E-02 0.2 % + geodesic : 0.250802E+00 0.317471E-02 0.3 % + ffm_dgemm : 0.404291E-01 0.511761E-03 0.0 % + fmf_dgemm : 0.168980E+00 0.213898E-02 0.2 % + mmm_dgemm : 0.981999E-03 0.124304E-04 0.0 % + m_diagonalize : 0.989971E-03 0.125313E-04 0.0 % + exchange correlation : 0.190024E+02 0.240536E+00 21.0 % + local pseudopotentials : 0.253700E-02 0.321139E-04 0.0 % + non-local pseudopotentials : 0.269809E+00 0.341530E-02 0.3 % + hartree potentials : 0.728070E-01 0.921608E-03 0.1 % + ion-ion interaction : 0.807300E-02 0.102190E-03 0.0 % + structure factors : 0.542677E-01 0.686933E-03 0.1 % + phase factors : 0.120000E-04 0.151899E-06 0.0 % + masking and packing : 0.369176E+01 0.467311E-01 4.1 % + queue fft : 0.931637E+01 0.117929E+00 10.3 % + queue fft (serial) : 0.648707E+01 0.821148E-01 7.2 % + queue fft (message passing): 0.268653E+01 0.340068E-01 3.0 % + non-local psp FFM : 0.159192E+00 0.201509E-02 0.2 % + non-local psp FMF : 0.503860E-01 0.637797E-03 0.1 % + non-local psp FFM A : 0.427828E-01 0.541554E-03 0.0 % + non-local psp FFM B : 0.675100E-01 0.854557E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:06:44 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 10:59:35 2022 <<< Line search: - step= 1.00 grad=-5.3D-05 hess= 3.0D-05 energy= -17.090719 mode=downhill - new step= 0.88 predicted energy= -17.090720 + step= 1.00 grad=-5.2D-05 hess= 2.9D-05 energy= -17.090719 mode=downhill + new step= 0.89 predicted energy= -17.090720 -------- Step 3 @@ -2655,9 +2656,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 -0.10667453 0.00000000 - 2 H 1.0000 -0.74318820 0.49158726 0.00000000 - 3 H 1.0000 0.74318820 0.49158726 -0.00000000 + 1 O 8.0000 0.00000000 -0.10660468 0.00000000 + 2 H 1.0000 -0.74327094 0.49155234 -0.00000000 + 3 H 1.0000 0.74327094 0.49155234 0.00000000 Atomic Mass ----------- @@ -2666,13 +2667,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2304752994 + Effective nuclear repulsion energy (a.u.) 9.2304472193 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000347 0.2452454550 0.0000000000 + 0.0000000402 0.2461694521 0.0000000000 **************************************************** * * @@ -2689,13 +2690,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 13:06:44 2021 <<< + >>> JOB STARTED AT Tue Feb 1 10:59:35 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -2745,8 +2746,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2763,39 +2764,39 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 13:06:49 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 10:59:37 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709072012E+02 -0.13841E-06 0.83601E-06 - 20 -0.1709072022E+02 -0.94573E-07 0.13392E-08 + 10 -0.1709071992E+02 -0.10476E-06 0.64511E-06 + 20 -0.1709072001E+02 -0.88613E-07 0.14876E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:07:47 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:00:06 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709072022E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3922861413E+01 ( -0.98072E+00/electron) - hartree energy : 0.1689876285E+02 ( 0.42247E+01/electron) - exc-corr energy : -0.4124330173E+01 ( -0.10311E+01/electron) - ion-ion energy : 0.2484499142E+01 ( 0.82817E+00/ion) + total energy : -0.1709072001E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922780988E+01 ( -0.98070E+00/electron) + hartree energy : 0.1689881599E+02 ( 0.42247E+01/electron) + exc-corr energy : -0.4124340197E+01 ( -0.10311E+01/electron) + ion-ion energy : 0.2484468653E+01 ( 0.82816E+00/ion) - kinetic (planewave) : 0.1233901381E+02 ( 0.30848E+01/electron) - V_local (planewave) : -0.4347854149E+02 ( -0.10870E+02/electron) - V_nl (planewave) : -0.1210124355E+01 ( -0.30253E+00/electron) - V_Coul (planewave) : 0.3379752570E+02 ( 0.84494E+01/electron) - V_xc. (planewave) : -0.5370735079E+01 ( -0.13427E+01/electron) - Virial Coefficient : -0.1317923415E+01 + kinetic (planewave) : 0.1233910287E+02 ( 0.30848E+01/electron) + V_local (planewave) : -0.4347858888E+02 ( -0.10870E+02/electron) + V_nl (planewave) : -0.1210178439E+01 ( -0.30254E+00/electron) + V_Coul (planewave) : 0.3379763198E+02 ( 0.84494E+01/electron) + V_xc. (planewave) : -0.5370748510E+01 ( -0.13427E+01/electron) + Virial Coefficient : -0.1317914603E+01 orbital energies: - -0.2497961E+00 ( -6.797eV) - -0.3281972E+00 ( -8.931eV) - -0.4654500E+00 ( -12.666eV) - -0.9179874E+00 ( -24.980eV) + -0.2497891E+00 ( -6.797eV) + -0.3281575E+00 ( -8.930eV) + -0.4654754E+00 ( -12.666eV) + -0.9179685E+00 ( -24.979eV) - Total PSPW energy : -0.1709072022E+02 + Total PSPW energy : -0.1709072001E+02 === Spin Contamination === @@ -2807,31 +2808,31 @@ Time spent doing total step percent == Center of Charge == -spin up ( 0.0000, -0.0103, 0.0000 ) -spin down ( 0.0000, -0.0103, 0.0000 ) - total ( 0.0000, -0.0103, 0.0000 ) +spin up ( 0.0000, -0.0102, -0.0000 ) +spin down ( 0.0000, -0.0102, -0.0000 ) + total ( 0.0000, -0.0102, -0.0000 ) ionic ( 0.0000, 0.0811, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.7307, -0.0000 ) au +mu = ( -0.0000, 0.7307, 0.0000 ) au |mu| = 0.7307 au, 1.8572 Debye -Translation force removed: ( -0.00000 -0.00578 -0.00000) +Translation force removed: ( -0.00000 -0.00584 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 -0.000241 -0.000000 ) - 2 H ( 0.000198 0.000964 0.000001 ) - 3 H ( -0.000198 0.000964 0.000001 ) - C.O.M. ( 0.000000 -0.000000 0.000000 ) + 1 O ( -0.000000 -0.000259 0.000000 ) + 2 H ( 0.000240 0.001035 -0.000000 ) + 3 H ( -0.000240 0.001035 -0.000000 ) + C.O.M. ( 0.000000 -0.000000 -0.000000 ) =============================================== - |F| = 0.141299E-02 - |F|/nion = 0.470997E-03 - max|Fatom|= 0.984478E-03 ( 0.051eV/Angstrom) + |F| = 0.152519E-02 + |F|/nion = 0.508395E-03 + max|Fatom|= 0.106282E-02 ( 0.055eV/Angstrom) @@ -2844,44 +2845,44 @@ Translation force removed: ( -0.00000 -0.00578 -0.00000) == Timing == cputime in seconds - prologue : 0.472802E+01 - main loop : 0.585487E+02 - epilogue : 0.195426E+00 - total : 0.634721E+02 - cputime/step: 0.209102E+01 ( 28 evalulations, 11 linesearches) + prologue : 0.145277E+01 + main loop : 0.289638E+02 + epilogue : 0.118168E+00 + total : 0.305348E+02 + cputime/step: 0.103442E+01 ( 28 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.634728E+02 0.226688E+01 100.0 % - i/o time : 0.422419E+00 0.150864E-01 0.7 % - FFTs : 0.339386E+02 0.121209E+01 53.5 % - dot products : 0.163566E+00 0.584163E-02 0.3 % - geodesic : 0.259357E+00 0.926275E-02 0.4 % - ffm_dgemm : 0.384270E-01 0.137239E-02 0.1 % - fmf_dgemm : 0.193721E+00 0.691860E-02 0.3 % - mmm_dgemm : 0.604000E-03 0.215714E-04 0.0 % - m_diagonalize : 0.681995E-03 0.243570E-04 0.0 % - exchange correlation : 0.196029E+02 0.700104E+00 30.9 % - local pseudopotentials : 0.173490E-01 0.619607E-03 0.0 % - non-local pseudopotentials : 0.257280E+00 0.918857E-02 0.4 % - hartree potentials : 0.512560E-01 0.183057E-02 0.1 % - ion-ion interaction : 0.224540E-01 0.801929E-03 0.0 % - structure factors : 0.628939E-01 0.224621E-02 0.1 % - phase factors : 0.210000E-04 0.750000E-06 0.0 % - masking and packing : 0.329842E+01 0.117801E+00 5.2 % - queue fft : 0.484470E+01 0.173025E+00 7.6 % - queue fft (serial) : 0.230852E+01 0.824471E-01 3.6 % - queue fft (message passing): 0.239274E+01 0.854549E-01 3.8 % - non-local psp FFM : 0.122926E+00 0.439022E-02 0.2 % - non-local psp FMF : 0.568380E-01 0.202993E-02 0.1 % - non-local psp FFM A : 0.322100E-01 0.115036E-02 0.1 % - non-local psp FFM B : 0.637580E-01 0.227707E-02 0.1 % + total time : 0.305365E+02 0.109059E+01 100.0 % + i/o time : 0.220125E+00 0.786161E-02 0.7 % + FFTs : 0.212802E+02 0.760008E+00 69.7 % + dot products : 0.630007E-01 0.225002E-02 0.2 % + geodesic : 0.658100E-01 0.235036E-02 0.2 % + ffm_dgemm : 0.107820E-01 0.385072E-03 0.0 % + fmf_dgemm : 0.446619E-01 0.159507E-02 0.1 % + mmm_dgemm : 0.269000E-03 0.960714E-05 0.0 % + m_diagonalize : 0.312990E-03 0.111782E-04 0.0 % + exchange correlation : 0.624568E+01 0.223060E+00 20.5 % + local pseudopotentials : 0.848100E-02 0.302893E-03 0.0 % + non-local pseudopotentials : 0.874830E-01 0.312439E-02 0.3 % + hartree potentials : 0.231830E-01 0.827964E-03 0.1 % + ion-ion interaction : 0.105380E-01 0.376357E-03 0.0 % + structure factors : 0.230899E-01 0.824639E-03 0.1 % + phase factors : 0.800000E-05 0.285714E-06 0.0 % + masking and packing : 0.103109E+01 0.368246E-01 3.4 % + queue fft : 0.307330E+01 0.109761E+00 10.1 % + queue fft (serial) : 0.220972E+01 0.789186E-01 7.2 % + queue fft (message passing): 0.820726E+00 0.293116E-01 2.7 % + non-local psp FFM : 0.475660E-01 0.169879E-02 0.2 % + non-local psp FMF : 0.140210E-01 0.500750E-03 0.0 % + non-local psp FFM A : 0.131419E-01 0.469354E-03 0.0 % + non-local psp FFM B : 0.204270E-01 0.729536E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:07:48 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:00:06 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -17.09072022 -2.4D-05 0.00096 0.00047 0.00303 0.00592 2832.2 +@ 3 -17.09072001 -2.3D-05 0.00104 0.00051 0.00307 0.00607 1465.0 **************************************************** @@ -2899,13 +2900,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 13:07:48 2021 <<< + >>> JOB STARTED AT Tue Feb 1 11:00:06 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -2955,8 +2956,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -2973,40 +2974,40 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 13:07:52 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:00:08 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709071870E+02 -0.10733E-05 0.11507E-04 - 20 -0.1709072194E+02 -0.11821E-06 0.19409E-06 - 30 -0.1709072204E+02 -0.97482E-07 0.83971E-09 + 10 -0.1709071782E+02 -0.13651E-05 0.14139E-04 + 20 -0.1709072179E+02 -0.14333E-06 0.23929E-06 + 30 -0.1709072200E+02 -0.95936E-07 0.34498E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:09:38 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:01:06 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709072204E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3922171810E+01 ( -0.98054E+00/electron) - hartree energy : 0.1689776720E+02 ( 0.42244E+01/electron) - exc-corr energy : -0.4124287157E+01 ( -0.10311E+01/electron) - ion-ion energy : 0.2482860585E+01 ( 0.82762E+00/ion) + total energy : -0.1709072200E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922066131E+01 ( -0.98052E+00/electron) + hartree energy : 0.1689757126E+02 ( 0.42244E+01/electron) + exc-corr energy : -0.4124256712E+01 ( -0.10311E+01/electron) + ion-ion energy : 0.2482568583E+01 ( 0.82752E+00/ion) - kinetic (planewave) : 0.1233816821E+02 ( 0.30845E+01/electron) - V_local (planewave) : -0.4347593664E+02 ( -0.10869E+02/electron) - V_nl (planewave) : -0.1209294233E+01 ( -0.30232E+00/electron) - V_Coul (planewave) : 0.3379553439E+02 ( 0.84489E+01/electron) - V_xc. (planewave) : -0.5370643544E+01 ( -0.13427E+01/electron) - Virial Coefficient : -0.1317889312E+01 + kinetic (planewave) : 0.1233802278E+02 ( 0.30845E+01/electron) + V_local (planewave) : -0.4347540372E+02 ( -0.10869E+02/electron) + V_nl (planewave) : -0.1209224189E+01 ( -0.30231E+00/electron) + V_Coul (planewave) : 0.3379514252E+02 ( 0.84488E+01/electron) + V_xc. (planewave) : -0.5370603515E+01 ( -0.13427E+01/electron) + Virial Coefficient : -0.1317884494E+01 orbital energies: - -0.2497637E+00 ( -6.796eV) - -0.3285718E+00 ( -8.941eV) - -0.4648859E+00 ( -12.650eV) - -0.9178646E+00 ( -24.977eV) + -0.2497548E+00 ( -6.796eV) + -0.3285741E+00 ( -8.941eV) + -0.4648580E+00 ( -12.650eV) + -0.9178462E+00 ( -24.976eV) - Total PSPW energy : -0.1709072204E+02 + Total PSPW energy : -0.1709072200E+02 === Spin Contamination === @@ -3018,16 +3019,16 @@ Time spent doing total step percent == Center of Charge == -spin up ( -0.0000, -0.0113, 0.0000 ) -spin down ( -0.0000, -0.0113, 0.0000 ) - total ( -0.0000, -0.0113, 0.0000 ) -ionic ( -0.0000, 0.0799, 0.0000 ) +spin up ( -0.0000, -0.0114, -0.0000 ) +spin down ( -0.0000, -0.0114, -0.0000 ) + total ( -0.0000, -0.0114, -0.0000 ) +ionic ( -0.0000, 0.0798, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.7294, -0.0000 ) au -|mu| = 0.7294 au, 1.8537 Debye +mu = ( -0.0000, 0.7294, 0.0000 ) au +|mu| = 0.7294 au, 1.8538 Debye output psi filename:./pspw_vs98_H2O1.movecs @@ -3038,43 +3039,43 @@ mu = ( -0.0000, 0.7294, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.476483E+01 - main loop : 0.106236E+03 - epilogue : 0.196893E+00 - total : 0.111198E+03 - cputime/step: 0.208307E+01 ( 51 evalulations, 21 linesearches) + prologue : 0.160224E+01 + main loop : 0.585827E+02 + epilogue : 0.102652E+00 + total : 0.602876E+02 + cputime/step: 0.110533E+01 ( 53 evalulations, 22 linesearches) Time spent doing total step percent - total time : 0.111199E+03 0.218037E+01 100.0 % - i/o time : 0.419961E+00 0.823453E-02 0.4 % - FFTs : 0.617550E+02 0.121088E+01 55.5 % - dot products : 0.271083E+00 0.531535E-02 0.2 % - geodesic : 0.478785E+00 0.938794E-02 0.4 % - ffm_dgemm : 0.689050E-01 0.135108E-02 0.1 % - fmf_dgemm : 0.357839E+00 0.701645E-02 0.3 % - mmm_dgemm : 0.107200E-02 0.210196E-04 0.0 % - m_diagonalize : 0.121198E-02 0.237644E-04 0.0 % - exchange correlation : 0.354511E+02 0.695119E+00 31.9 % - local pseudopotentials : 0.759000E-02 0.148824E-03 0.0 % - non-local pseudopotentials : 0.436188E+00 0.855271E-02 0.4 % - hartree potentials : 0.907640E-01 0.177969E-02 0.1 % - ion-ion interaction : 0.188820E-01 0.370235E-03 0.0 % - structure factors : 0.994099E-01 0.194921E-02 0.1 % - phase factors : 0.220000E-04 0.431373E-06 0.0 % - masking and packing : 0.595498E+01 0.116764E+00 5.4 % - queue fft : 0.883617E+01 0.173258E+00 7.9 % - queue fft (serial) : 0.421050E+01 0.825588E-01 3.8 % - queue fft (message passing): 0.436278E+01 0.855446E-01 3.9 % - non-local psp FFM : 0.219484E+00 0.430361E-02 0.2 % - non-local psp FMF : 0.104949E+00 0.205782E-02 0.1 % - non-local psp FFM A : 0.582609E-01 0.114237E-02 0.1 % - non-local psp FFM B : 0.113237E+00 0.222033E-02 0.1 % + total time : 0.602921E+02 0.113759E+01 100.0 % + i/o time : 0.245595E+00 0.463387E-02 0.4 % + FFTs : 0.427620E+02 0.806830E+00 70.9 % + dot products : 0.124520E+00 0.234943E-02 0.2 % + geodesic : 0.150449E+00 0.283866E-02 0.2 % + ffm_dgemm : 0.252511E-01 0.476435E-03 0.0 % + fmf_dgemm : 0.996417E-01 0.188003E-02 0.2 % + mmm_dgemm : 0.604999E-03 0.114151E-04 0.0 % + m_diagonalize : 0.627983E-03 0.118487E-04 0.0 % + exchange correlation : 0.124460E+02 0.234831E+00 20.6 % + local pseudopotentials : 0.358600E-02 0.676604E-04 0.0 % + non-local pseudopotentials : 0.165511E+00 0.312285E-02 0.3 % + hartree potentials : 0.480110E-01 0.905868E-03 0.1 % + ion-ion interaction : 0.884100E-02 0.166811E-03 0.0 % + structure factors : 0.360628E-01 0.680430E-03 0.1 % + phase factors : 0.109990E-04 0.207528E-06 0.0 % + masking and packing : 0.244189E+01 0.460734E-01 4.1 % + queue fft : 0.616730E+01 0.116364E+00 10.2 % + queue fft (serial) : 0.432485E+01 0.816010E-01 7.2 % + queue fft (message passing): 0.175243E+01 0.330647E-01 2.9 % + non-local psp FFM : 0.974440E-01 0.183857E-02 0.2 % + non-local psp FMF : 0.315690E-01 0.595642E-03 0.1 % + non-local psp FFM A : 0.258749E-01 0.488205E-03 0.0 % + non-local psp FFM B : 0.411250E-01 0.775943E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:09:39 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:01:06 2022 <<< Line search: - step= 1.00 grad=-2.9D-06 hess= 1.1D-06 energy= -17.090722 mode=downhill - new step= 1.33 predicted energy= -17.090722 + step= 1.00 grad=-3.5D-06 hess= 1.6D-06 energy= -17.090722 mode=downhill + new step= 1.14 predicted energy= -17.090722 -------- Step 4 @@ -3088,9 +3089,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 -0.10800973 0.00000000 - 2 H 1.0000 -0.74207383 0.49225486 0.00000000 - 3 H 1.0000 0.74207383 0.49225487 -0.00000000 + 1 O 8.0000 -0.00000000 -0.10787191 0.00000000 + 2 H 1.0000 -0.74222969 0.49218595 -0.00000000 + 3 H 1.0000 0.74222969 0.49218595 0.00000000 Atomic Mass ----------- @@ -3099,13 +3100,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2273790821 + Effective nuclear repulsion energy (a.u.) 9.2273860236 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000350 0.2275832851 0.0000000000 + -0.0000000233 0.2294064128 0.0000000000 **************************************************** * * @@ -3122,13 +3123,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 13:09:39 2021 <<< + >>> JOB STARTED AT Tue Feb 1 11:01:06 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -3178,8 +3179,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3196,39 +3197,39 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 13:09:43 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:01:08 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709072148E+02 -0.16577E-06 0.12028E-05 - 20 -0.1709072194E+02 -0.89817E-07 0.20598E-07 + 10 -0.1709072211E+02 -0.66437E-07 0.26378E-06 + 20 -0.1709072216E+02 -0.55529E-07 0.79652E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:10:52 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:01:38 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709072194E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3922083094E+01 ( -0.98052E+00/electron) - hartree energy : 0.1689728307E+02 ( 0.42243E+01/electron) - exc-corr energy : -0.4124231118E+01 ( -0.10311E+01/electron) - ion-ion energy : 0.2482312103E+01 ( 0.82744E+00/ion) + total energy : -0.1709072216E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922001495E+01 ( -0.98050E+00/electron) + hartree energy : 0.1689735663E+02 ( 0.42243E+01/electron) + exc-corr energy : -0.4124231645E+01 ( -0.10311E+01/electron) + ion-ion energy : 0.2482299353E+01 ( 0.82743E+00/ion) - kinetic (planewave) : 0.1233768768E+02 ( 0.30844E+01/electron) - V_local (planewave) : -0.4347475790E+02 ( -0.10869E+02/electron) - V_nl (planewave) : -0.1209015786E+01 ( -0.30225E+00/electron) - V_Coul (planewave) : 0.3379456615E+02 ( 0.84486E+01/electron) - V_xc. (planewave) : -0.5370563245E+01 ( -0.13426E+01/electron) - Virial Coefficient : -0.1317894503E+01 + kinetic (planewave) : 0.1233776769E+02 ( 0.30844E+01/electron) + V_local (planewave) : -0.4347482598E+02 ( -0.10869E+02/electron) + V_nl (planewave) : -0.1209088209E+01 ( -0.30227E+00/electron) + V_Coul (planewave) : 0.3379471325E+02 ( 0.84487E+01/electron) + V_xc. (planewave) : -0.5370568253E+01 ( -0.13426E+01/electron) + Virial Coefficient : -0.1317885828E+01 orbital energies: - -0.2497639E+00 ( -6.796eV) - -0.3287155E+00 ( -8.945eV) - -0.4647092E+00 ( -12.645eV) - -0.9178529E+00 ( -24.976eV) + -0.2497504E+00 ( -6.796eV) + -0.3286466E+00 ( -8.943eV) + -0.4647699E+00 ( -12.647eV) + -0.9178337E+00 ( -24.976eV) - Total PSPW energy : -0.1709072194E+02 + Total PSPW energy : -0.1709072216E+02 === Spin Contamination === @@ -3240,31 +3241,31 @@ Time spent doing total step percent == Center of Charge == -spin up ( -0.0000, -0.0117, 0.0000 ) -spin down ( -0.0000, -0.0117, 0.0000 ) - total ( -0.0000, -0.0117, 0.0000 ) -ionic ( -0.0000, 0.0795, 0.0000 ) +spin up ( -0.0000, -0.0115, -0.0000 ) +spin down ( -0.0000, -0.0115, -0.0000 ) + total ( -0.0000, -0.0115, -0.0000 ) +ionic ( -0.0000, 0.0796, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.7293, -0.0000 ) au -|mu| = 0.7293 au, 1.8536 Debye +mu = ( -0.0000, 0.7295, 0.0000 ) au +|mu| = 0.7295 au, 1.8541 Debye -Translation force removed: ( 0.00000 -0.00397 0.00000) +Translation force removed: ( 0.00000 -0.00420 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( 0.000000 0.000268 0.000000 ) - 2 H ( 0.000146 -0.001072 -0.000000 ) - 3 H ( -0.000146 -0.001072 -0.000000 ) - C.O.M. ( 0.000000 0.000000 -0.000000 ) + 1 O ( 0.000000 0.000211 0.000000 ) + 2 H ( 0.000211 -0.000843 -0.000000 ) + 3 H ( -0.000211 -0.000843 -0.000000 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.155409E-02 - |F|/nion = 0.518030E-03 - max|Fatom|= 0.108242E-02 ( 0.056eV/Angstrom) + |F| = 0.124679E-02 + |F|/nion = 0.415597E-03 + max|Fatom|= 0.868926E-03 ( 0.045eV/Angstrom) @@ -3277,44 +3278,44 @@ Translation force removed: ( 0.00000 -0.00397 0.00000) == Timing == cputime in seconds - prologue : 0.472271E+01 - main loop : 0.690438E+02 - epilogue : 0.209636E+00 - total : 0.739761E+02 - cputime/step: 0.209224E+01 ( 33 evalulations, 13 linesearches) + prologue : 0.149585E+01 + main loop : 0.305428E+02 + epilogue : 0.101623E+00 + total : 0.321403E+02 + cputime/step: 0.109081E+01 ( 28 evalulations, 11 linesearches) Time spent doing total step percent - total time : 0.739768E+02 0.224172E+01 100.0 % - i/o time : 0.422949E+00 0.128166E-01 0.6 % - FFTs : 0.400010E+02 0.121215E+01 54.1 % - dot products : 0.191263E+00 0.579584E-02 0.3 % - geodesic : 0.300201E+00 0.909700E-02 0.4 % - ffm_dgemm : 0.416400E-01 0.126182E-02 0.1 % - fmf_dgemm : 0.224268E+00 0.679600E-02 0.3 % - mmm_dgemm : 0.676000E-03 0.204848E-04 0.0 % - m_diagonalize : 0.750991E-03 0.227573E-04 0.0 % - exchange correlation : 0.232009E+02 0.703056E+00 31.4 % - local pseudopotentials : 0.175050E-01 0.530455E-03 0.0 % - non-local pseudopotentials : 0.307527E+00 0.931900E-02 0.4 % - hartree potentials : 0.600030E-01 0.181827E-02 0.1 % - ion-ion interaction : 0.230480E-01 0.698424E-03 0.0 % - structure factors : 0.725739E-01 0.219921E-02 0.1 % - phase factors : 0.200000E-04 0.606061E-06 0.0 % - masking and packing : 0.387425E+01 0.117401E+00 5.2 % - queue fft : 0.571827E+01 0.173281E+00 7.7 % - queue fft (serial) : 0.273038E+01 0.827387E-01 3.7 % - queue fft (message passing): 0.281591E+01 0.853307E-01 3.8 % - non-local psp FFM : 0.149498E+00 0.453024E-02 0.2 % - non-local psp FMF : 0.684390E-01 0.207391E-02 0.1 % - non-local psp FFM A : 0.377539E-01 0.114406E-02 0.1 % - non-local psp FFM B : 0.744340E-01 0.225558E-02 0.1 % + total time : 0.321431E+02 0.114797E+01 100.0 % + i/o time : 0.196909E+00 0.703246E-02 0.6 % + FFTs : 0.224102E+02 0.800363E+00 69.7 % + dot products : 0.665537E-01 0.237692E-02 0.2 % + geodesic : 0.757580E-01 0.270564E-02 0.2 % + ffm_dgemm : 0.123070E-01 0.439537E-03 0.0 % + fmf_dgemm : 0.503849E-01 0.179946E-02 0.2 % + mmm_dgemm : 0.308000E-03 0.110000E-04 0.0 % + m_diagonalize : 0.354989E-03 0.126782E-04 0.0 % + exchange correlation : 0.649854E+01 0.232091E+00 20.2 % + local pseudopotentials : 0.570600E-02 0.203786E-03 0.0 % + non-local pseudopotentials : 0.895240E-01 0.319729E-02 0.3 % + hartree potentials : 0.258510E-01 0.923250E-03 0.1 % + ion-ion interaction : 0.793900E-02 0.283536E-03 0.0 % + structure factors : 0.221039E-01 0.789425E-03 0.1 % + phase factors : 0.100000E-04 0.357143E-06 0.0 % + masking and packing : 0.119774E+01 0.427766E-01 3.7 % + queue fft : 0.316172E+01 0.112918E+00 9.8 % + queue fft (serial) : 0.223889E+01 0.799605E-01 7.0 % + queue fft (message passing): 0.876905E+00 0.313180E-01 2.7 % + non-local psp FFM : 0.501630E-01 0.179154E-02 0.2 % + non-local psp FMF : 0.153570E-01 0.548464E-03 0.0 % + non-local psp FFM A : 0.139669E-01 0.498819E-03 0.0 % + non-local psp FFM B : 0.211760E-01 0.756286E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:10:53 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:01:38 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -17.09072194 -1.7D-06 0.00107 0.00052 0.00143 0.00252 3017.4 +@ 4 -17.09072216 -2.1D-06 0.00084 0.00042 0.00135 0.00239 1557.4 **************************************************** @@ -3332,13 +3333,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 13:10:53 2021 <<< + >>> JOB STARTED AT Tue Feb 1 11:01:38 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -3388,8 +3389,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3406,13 +3407,13 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 13:10:58 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:01:40 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709072168E+02 -0.39236E-06 0.40099E-05 - 20 -0.1709072241E+02 -0.85592E-07 0.29989E-07 + 10 -0.1709072221E+02 -0.17171E-06 0.19827E-05 + 20 -0.1709072241E+02 -0.99273E-07 0.43005E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:12:15 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:02:13 2022 <<< == Summary Of Results == @@ -3420,23 +3421,23 @@ Time spent doing total step percent number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1709072241E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3922844854E+01 ( -0.98071E+00/electron) - hartree energy : 0.1689913343E+02 ( 0.42248E+01/electron) - exc-corr energy : -0.4124456243E+01 ( -0.10311E+01/electron) - ion-ion energy : 0.2484831220E+01 ( 0.82828E+00/ion) + total orbital energy: -0.3923193700E+01 ( -0.98080E+00/electron) + hartree energy : 0.1689897322E+02 ( 0.42247E+01/electron) + exc-corr energy : -0.4124438823E+01 ( -0.10311E+01/electron) + ion-ion energy : 0.2485029494E+01 ( 0.82834E+00/ion) - kinetic (planewave) : 0.1233898732E+02 ( 0.30847E+01/electron) - V_local (planewave) : -0.4347949680E+02 ( -0.10870E+02/electron) - V_nl (planewave) : -0.1209721338E+01 ( -0.30243E+00/electron) - V_Coul (planewave) : 0.3379826686E+02 ( 0.84496E+01/electron) - V_xc. (planewave) : -0.5370880902E+01 ( -0.13427E+01/electron) - Virial Coefficient : -0.1317922756E+01 + kinetic (planewave) : 0.1233888156E+02 ( 0.30847E+01/electron) + V_local (planewave) : -0.4347947884E+02 ( -0.10870E+02/electron) + V_nl (planewave) : -0.1209689022E+01 ( -0.30242E+00/electron) + V_Coul (planewave) : 0.3379794643E+02 ( 0.84495E+01/electron) + V_xc. (planewave) : -0.5370853831E+01 ( -0.13427E+01/electron) + Virial Coefficient : -0.1317953753E+01 orbital energies: - -0.2497755E+00 ( -6.797eV) - -0.3285192E+00 ( -8.940eV) - -0.4650875E+00 ( -12.656eV) - -0.9180402E+00 ( -24.981eV) + -0.2498202E+00 ( -6.798eV) + -0.3285769E+00 ( -8.941eV) + -0.4651029E+00 ( -12.656eV) + -0.9180968E+00 ( -24.983eV) Total PSPW energy : -0.1709072241E+02 @@ -3450,16 +3451,16 @@ Time spent doing total step percent == Center of Charge == -spin up ( 0.0000, -0.0113, 0.0000 ) -spin down ( 0.0000, -0.0113, 0.0000 ) - total ( 0.0000, -0.0113, 0.0000 ) +spin up ( 0.0000, -0.0113, -0.0000 ) +spin down ( 0.0000, -0.0113, -0.0000 ) + total ( 0.0000, -0.0113, -0.0000 ) ionic ( 0.0000, 0.0801, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.7315, -0.0000 ) au -|mu| = 0.7315 au, 1.8592 Debye +mu = ( 0.0000, 0.7312, 0.0000 ) au +|mu| = 0.7312 au, 1.8585 Debye output psi filename:./pspw_vs98_H2O1.movecs @@ -3470,43 +3471,43 @@ mu = ( 0.0000, 0.7315, -0.0000 ) au == Timing == cputime in seconds - prologue : 0.476411E+01 - main loop : 0.771118E+02 - epilogue : 0.201332E+00 - total : 0.820773E+02 - cputime/step: 0.208410E+01 ( 37 evalulations, 15 linesearches) + prologue : 0.149531E+01 + main loop : 0.328294E+02 + epilogue : 0.117683E+00 + total : 0.344423E+02 + cputime/step: 0.105901E+01 ( 31 evalulations, 12 linesearches) Time spent doing total step percent - total time : 0.820779E+02 0.221832E+01 100.0 % - i/o time : 0.430016E+00 0.116221E-01 0.5 % - FFTs : 0.448359E+02 0.121178E+01 54.6 % - dot products : 0.199585E+00 0.539418E-02 0.2 % - geodesic : 0.344943E+00 0.932278E-02 0.4 % - ffm_dgemm : 0.497050E-01 0.134338E-02 0.1 % - fmf_dgemm : 0.257714E+00 0.696524E-02 0.3 % - mmm_dgemm : 0.781000E-03 0.211081E-04 0.0 % - m_diagonalize : 0.839993E-03 0.227025E-04 0.0 % - exchange correlation : 0.257136E+02 0.694962E+00 31.3 % - local pseudopotentials : 0.768000E-02 0.207568E-03 0.0 % - non-local pseudopotentials : 0.320343E+00 0.865792E-02 0.4 % - hartree potentials : 0.668160E-01 0.180584E-02 0.1 % - ion-ion interaction : 0.107310E-01 0.290027E-03 0.0 % - structure factors : 0.707929E-01 0.191332E-02 0.1 % - phase factors : 0.190000E-04 0.513514E-06 0.0 % - masking and packing : 0.434706E+01 0.117488E+00 5.3 % - queue fft : 0.641259E+01 0.173313E+00 7.8 % - queue fft (serial) : 0.305681E+01 0.826164E-01 3.7 % - queue fft (message passing): 0.316642E+01 0.855790E-01 3.9 % - non-local psp FFM : 0.163667E+00 0.442343E-02 0.2 % - non-local psp FMF : 0.755730E-01 0.204251E-02 0.1 % - non-local psp FFM A : 0.429489E-01 0.116078E-02 0.1 % - non-local psp FFM B : 0.831840E-01 0.224822E-02 0.1 % + total time : 0.344441E+02 0.111110E+01 100.0 % + i/o time : 0.213418E+00 0.688445E-02 0.6 % + FFTs : 0.240189E+02 0.774803E+00 69.7 % + dot products : 0.682047E-01 0.220015E-02 0.2 % + geodesic : 0.766370E-01 0.247216E-02 0.2 % + ffm_dgemm : 0.135650E-01 0.437582E-03 0.0 % + fmf_dgemm : 0.513508E-01 0.165648E-02 0.1 % + mmm_dgemm : 0.308000E-03 0.993548E-05 0.0 % + m_diagonalize : 0.350991E-03 0.113223E-04 0.0 % + exchange correlation : 0.703915E+01 0.227069E+00 20.4 % + local pseudopotentials : 0.239100E-02 0.771290E-04 0.0 % + non-local pseudopotentials : 0.935780E-01 0.301865E-02 0.3 % + hartree potentials : 0.273720E-01 0.882968E-03 0.1 % + ion-ion interaction : 0.454300E-02 0.146548E-03 0.0 % + structure factors : 0.207649E-01 0.669835E-03 0.1 % + phase factors : 0.899900E-05 0.290290E-06 0.0 % + masking and packing : 0.129584E+01 0.418012E-01 3.8 % + queue fft : 0.344754E+01 0.111211E+00 10.0 % + queue fft (serial) : 0.245406E+01 0.791631E-01 7.1 % + queue fft (message passing): 0.943228E+00 0.304267E-01 2.7 % + non-local psp FFM : 0.567460E-01 0.183052E-02 0.2 % + non-local psp FMF : 0.166170E-01 0.536032E-03 0.0 % + non-local psp FFM A : 0.157119E-01 0.506836E-03 0.0 % + non-local psp FFM B : 0.239590E-01 0.772871E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:12:15 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:02:13 2022 <<< Line search: - step= 1.00 grad=-1.3D-06 hess= 8.6D-07 energy= -17.090722 mode=downhill - new step= 0.77 predicted energy= -17.090722 + step= 1.00 grad=-7.9D-07 hess= 5.4D-07 energy= -17.090722 mode=downhill + new step= 0.74 predicted energy= -17.090722 -------- Step 5 @@ -3520,9 +3521,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 -0.10757201 0.00000000 - 2 H 1.0000 -0.74223084 0.49203601 0.00000000 - 3 H 1.0000 0.74223084 0.49203601 -0.00000000 + 1 O 8.0000 0.00000000 -0.10759053 0.00000000 + 2 H 1.0000 -0.74220194 0.49204527 -0.00000000 + 3 H 1.0000 0.74220194 0.49204527 0.00000000 Atomic Mass ----------- @@ -3531,13 +3532,13 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2300058696 + Effective nuclear repulsion energy (a.u.) 9.2300665227 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000022 0.2333734420 0.0000000000 + 0.0000000092 0.2331284620 0.0000000000 **************************************************** * * @@ -3554,13 +3555,13 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu Jul 15 13:12:15 2021 <<< + >>> JOB STARTED AT Tue Feb 1 11:02:13 2022 <<< ================ input data ======================== input psi filename:./pspw_vs98_H2O1.movecs - number of processors used: 2 - processor grid : 2 x 1 + number of processors used: 4 + processor grid : 4 x 1 parallel mapping :2d-hilbert parallel mapping : balanced number of threads : 1 @@ -3610,8 +3611,8 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff=100.000 fft= 96x 96x 96( 191162 waves 95581 per task) - wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 33761 per task) + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) Ewald summation: cut radius= 6.37 and 1 Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) @@ -3628,39 +3629,38 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Thu Jul 15 13:12:20 2021 <<< + >>> ITERATION STARTED AT Tue Feb 1 11:02:14 2022 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1709072272E+02 -0.18766E-07 0.19407E-06 - 20 -0.1709072274E+02 -0.16317E-07 0.30091E-09 + 10 -0.1709072262E+02 -0.87116E-07 0.93123E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Thu Jul 15 13:13:20 2021 <<< + >>> ITERATION ENDED AT Tue Feb 1 11:02:31 2022 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 4.00000 (real space) - total energy : -0.1709072274E+02 ( -0.56969E+01/ion) - total orbital energy: -0.3922493960E+01 ( -0.98062E+00/electron) - hartree energy : 0.1689890103E+02 ( 0.42247E+01/electron) - exc-corr energy : -0.4124448127E+01 ( -0.10311E+01/electron) - ion-ion energy : 0.2484258147E+01 ( 0.82809E+00/ion) + total energy : -0.1709072262E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922576871E+01 ( -0.98064E+00/electron) + hartree energy : 0.1689886770E+02 ( 0.42247E+01/electron) + exc-corr energy : -0.4124443289E+01 ( -0.10311E+01/electron) + ion-ion energy : 0.2484306825E+01 ( 0.82810E+00/ion) - kinetic (planewave) : 0.1233885171E+02 ( 0.30847E+01/electron) - V_local (planewave) : -0.4347868887E+02 ( -0.10870E+02/electron) - V_nl (planewave) : -0.1209596626E+01 ( -0.30240E+00/electron) - V_Coul (planewave) : 0.3379780206E+02 ( 0.84495E+01/electron) - V_xc. (planewave) : -0.5370862232E+01 ( -0.13427E+01/electron) - Virial Coefficient : -0.1317897812E+01 + kinetic (planewave) : 0.1233881117E+02 ( 0.30847E+01/electron) + V_local (planewave) : -0.4347872701E+02 ( -0.10870E+02/electron) + V_nl (planewave) : -0.1209538016E+01 ( -0.30238E+00/electron) + V_Coul (planewave) : 0.3379773540E+02 ( 0.84494E+01/electron) + V_xc. (planewave) : -0.5370858415E+01 ( -0.13427E+01/electron) + Virial Coefficient : -0.1317905576E+01 orbital energies: - -0.2497517E+00 ( -6.796eV) - -0.3285657E+00 ( -8.941eV) - -0.4649688E+00 ( -12.653eV) - -0.9179607E+00 ( -24.979eV) + -0.2497631E+00 ( -6.796eV) + -0.3285959E+00 ( -8.942eV) + -0.4649625E+00 ( -12.652eV) + -0.9179670E+00 ( -24.979eV) - Total PSPW energy : -0.1709072274E+02 + Total PSPW energy : -0.1709072262E+02 === Spin Contamination === @@ -3672,31 +3672,31 @@ Time spent doing total step percent == Center of Charge == -spin up ( 0.0000, -0.0114, 0.0000 ) -spin down ( 0.0000, -0.0114, 0.0000 ) - total ( 0.0000, -0.0114, 0.0000 ) +spin up ( 0.0000, -0.0113, -0.0000 ) +spin down ( 0.0000, -0.0113, -0.0000 ) + total ( 0.0000, -0.0113, -0.0000 ) ionic ( 0.0000, 0.0800, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.7308, -0.0000 ) au -|mu| = 0.7308 au, 1.8575 Debye +mu = ( -0.0000, 0.7305, 0.0000 ) au +|mu| = 0.7305 au, 1.8568 Debye -Translation force removed: ( 0.00000 -0.00481 0.00000) +Translation force removed: ( 0.00000 -0.00398 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 O ( -0.000000 0.000038 0.000000 ) - 2 H ( 0.000121 -0.000152 -0.000000 ) - 3 H ( -0.000121 -0.000152 -0.000000 ) - C.O.M. ( -0.000000 -0.000000 0.000000 ) + 1 O ( 0.000000 0.000245 -0.000000 ) + 2 H ( 0.000122 -0.000980 0.000000 ) + 3 H ( -0.000122 -0.000980 0.000000 ) + C.O.M. ( -0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.277673E-03 - |F|/nion = 0.925575E-04 - max|Fatom|= 0.194487E-03 ( 0.010eV/Angstrom) + |F| = 0.141825E-02 + |F|/nion = 0.472750E-03 + max|Fatom|= 0.987762E-03 ( 0.051eV/Angstrom) @@ -3709,44 +3709,2205 @@ Translation force removed: ( 0.00000 -0.00481 0.00000) == Timing == cputime in seconds - prologue : 0.472306E+01 - main loop : 0.605880E+02 - epilogue : 0.202069E+00 - total : 0.655131E+02 - cputime/step: 0.208924E+01 ( 29 evalulations, 11 linesearches) + prologue : 0.156692E+01 + main loop : 0.162982E+02 + epilogue : 0.850650E-01 + total : 0.179502E+02 + cputime/step: 0.108655E+01 ( 15 evalulations, 5 linesearches) Time spent doing total step percent - total time : 0.655138E+02 0.225909E+01 100.0 % - i/o time : 0.416082E+00 0.143477E-01 0.6 % - FFTs : 0.351522E+02 0.121215E+01 53.7 % - dot products : 0.165444E+00 0.570496E-02 0.3 % - geodesic : 0.253174E+00 0.873014E-02 0.4 % - ffm_dgemm : 0.358940E-01 0.123772E-02 0.1 % - fmf_dgemm : 0.190364E+00 0.656427E-02 0.3 % - mmm_dgemm : 0.566000E-03 0.195172E-04 0.0 % - m_diagonalize : 0.664992E-03 0.229308E-04 0.0 % - exchange correlation : 0.202729E+02 0.699064E+00 30.9 % - local pseudopotentials : 0.177250E-01 0.611207E-03 0.0 % - non-local pseudopotentials : 0.265936E+00 0.917021E-02 0.4 % - hartree potentials : 0.533120E-01 0.183834E-02 0.1 % - ion-ion interaction : 0.231460E-01 0.798138E-03 0.0 % - structure factors : 0.650810E-01 0.224417E-02 0.1 % - phase factors : 0.200000E-04 0.689655E-06 0.0 % - masking and packing : 0.341096E+01 0.117619E+00 5.2 % - queue fft : 0.502646E+01 0.173326E+00 7.7 % - queue fft (serial) : 0.239813E+01 0.826942E-01 3.7 % - queue fft (message passing): 0.247898E+01 0.854820E-01 3.8 % - non-local psp FFM : 0.127873E+00 0.440941E-02 0.2 % - non-local psp FMF : 0.587070E-01 0.202438E-02 0.1 % - non-local psp FFM A : 0.335659E-01 0.115745E-02 0.1 % - non-local psp FFM B : 0.660680E-01 0.227821E-02 0.1 % + total time : 0.179521E+02 0.119680E+01 100.0 % + i/o time : 0.220568E+00 0.147045E-01 1.2 % + FFTs : 0.120070E+02 0.800463E+00 66.9 % + dot products : 0.388508E-01 0.259005E-02 0.2 % + geodesic : 0.348470E-01 0.232313E-02 0.2 % + ffm_dgemm : 0.552901E-02 0.368601E-03 0.0 % + fmf_dgemm : 0.235059E-01 0.156706E-02 0.1 % + mmm_dgemm : 0.145999E-03 0.973327E-05 0.0 % + m_diagonalize : 0.166997E-03 0.111331E-04 0.0 % + exchange correlation : 0.341771E+01 0.227847E+00 19.0 % + local pseudopotentials : 0.572300E-02 0.381533E-03 0.0 % + non-local pseudopotentials : 0.524950E-01 0.349967E-02 0.3 % + hartree potentials : 0.149180E-01 0.994533E-03 0.1 % + ion-ion interaction : 0.502000E-02 0.334667E-03 0.0 % + structure factors : 0.134089E-01 0.893929E-03 0.1 % + phase factors : 0.900000E-05 0.600000E-06 0.0 % + masking and packing : 0.635161E+00 0.423440E-01 3.5 % + queue fft : 0.167193E+01 0.111462E+00 9.3 % + queue fft (serial) : 0.118263E+01 0.788419E-01 6.6 % + queue fft (message passing): 0.463096E+00 0.308731E-01 2.6 % + non-local psp FFM : 0.301910E-01 0.201273E-02 0.2 % + non-local psp FMF : 0.799700E-02 0.533133E-03 0.0 % + non-local psp FFM A : 0.784096E-02 0.522731E-03 0.0 % + non-local psp FFM B : 0.128970E-01 0.859800E-03 0.1 % - >>> JOB COMPLETED AT Thu Jul 15 13:13:20 2021 <<< + >>> JOB COMPLETED AT Tue Feb 1 11:02:31 2022 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -17.09072274 -8.0D-07 0.00015 0.00009 0.00037 0.00083 3165.0 +@ 5 -17.09072262 -4.6D-07 0.00098 0.00047 0.00022 0.00053 1609.8 + ok ok + + Forcing step in negative mode 1 eval=-3.4D-01 grad=-8.1D-04 step= 9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:02:31 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:02:32 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709059025E+02 -0.16299E-04 0.21627E-03 + 20 -0.1709066887E+02 -0.26784E-05 0.54952E-05 + 30 -0.1709068333E+02 -0.61431E-06 0.79369E-06 + 40 -0.1709068638E+02 -0.15641E-06 0.11013E-06 + 50 -0.1709068681E+02 -0.87014E-07 0.31675E-08 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:04:19 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709068681E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3929441095E+01 ( -0.98236E+00/electron) + hartree energy : 0.1692281320E+02 ( 0.42307E+01/electron) + exc-corr energy : -0.4128328356E+01 ( -0.10321E+01/electron) + ion-ion energy : 0.2513832610E+01 ( 0.83794E+00/ion) + + kinetic (planewave) : 0.1235734516E+02 ( 0.30893E+01/electron) + V_local (planewave) : -0.4353921485E+02 ( -0.10885E+02/electron) + V_nl (planewave) : -0.1217134575E+01 ( -0.30428E+00/electron) + V_Coul (planewave) : 0.3384562641E+02 ( 0.84614E+01/electron) + V_xc. (planewave) : -0.5376063232E+01 ( -0.13440E+01/electron) + Virial Coefficient : -0.1317984247E+01 + + orbital energies: + -0.2499666E+00 ( -6.802eV) + -0.3276067E+00 ( -8.915eV) + -0.4676323E+00 ( -12.725eV) + -0.9195150E+00 ( -25.021eV) + + Total PSPW energy : -0.1709068681E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0060, 0.0000 ) +spin down ( 0.0000, -0.0060, 0.0000 ) + total ( 0.0000, -0.0060, 0.0000 ) +ionic ( 0.0000, 0.0852, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7294, -0.0000 ) au +|mu| = 0.7294 au, 1.8538 Debye + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.148740E+01 + main loop : 0.107226E+03 + epilogue : 0.808360E-01 + total : 0.108795E+03 + cputime/step: 0.107226E+01 ( 100 evalulations, 44 linesearches) + + +Time spent doing total step percent + total time : 0.108797E+03 0.108797E+01 100.0 % + i/o time : 0.174404E+00 0.174404E-02 0.2 % + FFTs : 0.786567E+02 0.786567E+00 72.3 % + dot products : 0.213762E+00 0.213762E-02 0.2 % + geodesic : 0.273599E+00 0.273599E-02 0.3 % + ffm_dgemm : 0.453251E-01 0.453251E-03 0.0 % + fmf_dgemm : 0.181872E+00 0.181872E-02 0.2 % + mmm_dgemm : 0.110600E-02 0.110600E-04 0.0 % + m_diagonalize : 0.116296E-02 0.116296E-04 0.0 % + exchange correlation : 0.230240E+02 0.230240E+00 21.2 % + local pseudopotentials : 0.253100E-02 0.253100E-04 0.0 % + non-local pseudopotentials : 0.287846E+00 0.287846E-02 0.3 % + hartree potentials : 0.866820E-01 0.866820E-03 0.1 % + ion-ion interaction : 0.124140E-01 0.124140E-03 0.0 % + structure factors : 0.605056E-01 0.605056E-03 0.1 % + phase factors : 0.999900E-05 0.999900E-07 0.0 % + masking and packing : 0.419937E+01 0.419937E-01 3.9 % + queue fft : 0.111327E+02 0.111327E+00 10.2 % + queue fft (serial) : 0.791830E+01 0.791830E-01 7.3 % + queue fft (message passing): 0.305091E+01 0.305091E-01 2.8 % + non-local psp FFM : 0.172868E+00 0.172868E-02 0.2 % + non-local psp FMF : 0.523380E-01 0.523380E-03 0.0 % + non-local psp FFM A : 0.480238E-01 0.480238E-03 0.0 % + non-local psp FFM B : 0.733160E-01 0.733160E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:04:20 2022 <<< + Line search: + step= 1.00 grad=-1.0D-05 hess= 4.6D-05 energy= -17.090687 mode=bracket + new step= 0.11 predicted energy= -17.090723 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.10709511 0.00000000 + 2 H 1.0000 -0.74219395 0.49179756 -0.00000000 + 3 H 1.0000 0.74219395 0.49179755 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2344718843 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000331 0.2396819701 0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:04:20 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:04:21 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709064714E+02 -0.15861E-04 0.17427E-03 + 20 -0.1709071127E+02 -0.17967E-05 0.46893E-05 + 30 -0.1709071999E+02 -0.33733E-06 0.47924E-06 + 40 -0.1709072158E+02 -0.99246E-07 0.43760E-07 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:05:50 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072158E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922901905E+01 ( -0.98073E+00/electron) + hartree energy : 0.1690201267E+02 ( 0.42255E+01/electron) + exc-corr energy : -0.4124928603E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2487601758E+01 ( 0.82920E+00/ion) + + kinetic (planewave) : 0.1234100325E+02 ( 0.30853E+01/electron) + V_local (planewave) : -0.4348595896E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210451696E+01 ( -0.30261E+00/electron) + V_Coul (planewave) : 0.3380402535E+02 ( 0.84510E+01/electron) + V_xc. (planewave) : -0.5371519846E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317875445E+01 + + orbital energies: + -0.2497525E+00 ( -6.796eV) + -0.3284072E+00 ( -8.936eV) + -0.4652245E+00 ( -12.660eV) + -0.9180667E+00 ( -24.982eV) + + Total PSPW energy : -0.1709072158E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0806, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7297, 0.0000 ) au +|mu| = 0.7297 au, 1.8545 Debye + + +Translation force removed: ( -0.00000 -0.00523 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( -0.000000 -0.000143 0.000000 ) + 2 H ( -0.000090 0.000572 -0.000001 ) + 3 H ( 0.000090 0.000572 -0.000001 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) + =============================================== + |F| = 0.831461E-03 + |F|/nion = 0.277154E-03 + max|Fatom|= 0.579166E-03 ( 0.030eV/Angstrom) + + + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.146145E+01 + main loop : 0.893210E+02 + epilogue : 0.919840E-01 + total : 0.908744E+02 + cputime/step: 0.101501E+01 ( 88 evalulations, 39 linesearches) + + +Time spent doing total step percent + total time : 0.908764E+02 0.103269E+01 100.0 % + i/o time : 0.184850E+00 0.210057E-02 0.2 % + FFTs : 0.658434E+02 0.748220E+00 72.5 % + dot products : 0.183233E+00 0.208219E-02 0.2 % + geodesic : 0.230485E+00 0.261915E-02 0.3 % + ffm_dgemm : 0.382161E-01 0.434274E-03 0.0 % + fmf_dgemm : 0.152015E+00 0.172745E-02 0.2 % + mmm_dgemm : 0.874999E-03 0.994317E-05 0.0 % + m_diagonalize : 0.101797E-02 0.115678E-04 0.0 % + exchange correlation : 0.193462E+02 0.219843E+00 21.3 % + local pseudopotentials : 0.563700E-02 0.640568E-04 0.0 % + non-local pseudopotentials : 0.251346E+00 0.285620E-02 0.3 % + hartree potentials : 0.710460E-01 0.807341E-03 0.1 % + ion-ion interaction : 0.133370E-01 0.151557E-03 0.0 % + structure factors : 0.549927E-01 0.624917E-03 0.1 % + phase factors : 0.900000E-05 0.102273E-06 0.0 % + masking and packing : 0.306498E+01 0.348293E-01 3.4 % + queue fft : 0.936065E+01 0.106371E+00 10.3 % + queue fft (serial) : 0.674179E+01 0.766112E-01 7.4 % + queue fft (message passing): 0.248848E+01 0.282782E-01 2.7 % + non-local psp FFM : 0.149177E+00 0.169519E-02 0.2 % + non-local psp FMF : 0.432580E-01 0.491568E-03 0.0 % + non-local psp FFM A : 0.425028E-01 0.482986E-03 0.0 % + non-local psp FFM B : 0.650240E-01 0.738909E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:05:50 2022 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -17.09072158 1.0D-06 0.00057 0.00028 0.00038 0.00094 1809.5 + ok ok ok + + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:05:50 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:05:52 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072178E+02 -0.90237E-07 0.77882E-07 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:06:08 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072178E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922477249E+01 ( -0.98062E+00/electron) + hartree energy : 0.1690174198E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124904399E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2486917894E+01 ( 0.82897E+00/ion) + + kinetic (planewave) : 0.1234083589E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348501713E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210296020E+01 ( -0.30257E+00/electron) + V_Coul (planewave) : 0.3380348397E+02 ( 0.84509E+01/electron) + V_xc. (planewave) : -0.5371483960E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317845346E+01 + + orbital energies: + -0.2497168E+00 ( -6.795eV) + -0.3284271E+00 ( -8.937eV) + -0.4651197E+00 ( -12.657eV) + -0.9179749E+00 ( -24.980eV) + + Total PSPW energy : -0.1709072178E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0805, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7293, 0.0000 ) au +|mu| = 0.7293 au, 1.8536 Debye + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.145090E+01 + main loop : 0.162819E+02 + epilogue : 0.780010E-01 + total : 0.178108E+02 + cputime/step: 0.101762E+01 ( 16 evalulations, 5 linesearches) + + +Time spent doing total step percent + total time : 0.178126E+02 0.111329E+01 100.0 % + i/o time : 0.181789E+00 0.113618E-01 1.0 % + FFTs : 0.119625E+02 0.747654E+00 67.2 % + dot products : 0.291159E-01 0.181974E-02 0.2 % + geodesic : 0.343850E-01 0.214906E-02 0.2 % + ffm_dgemm : 0.499001E-02 0.311876E-03 0.0 % + fmf_dgemm : 0.232229E-01 0.145143E-02 0.1 % + mmm_dgemm : 0.143000E-03 0.893750E-05 0.0 % + m_diagonalize : 0.172994E-03 0.108121E-04 0.0 % + exchange correlation : 0.352402E+01 0.220251E+00 19.8 % + local pseudopotentials : 0.318300E-02 0.198938E-03 0.0 % + non-local pseudopotentials : 0.412690E-01 0.257931E-02 0.2 % + hartree potentials : 0.134260E-01 0.839125E-03 0.1 % + ion-ion interaction : 0.195900E-02 0.122437E-03 0.0 % + structure factors : 0.102769E-01 0.642309E-03 0.1 % + phase factors : 0.999900E-05 0.624937E-06 0.0 % + masking and packing : 0.600267E+00 0.375167E-01 3.4 % + queue fft : 0.171716E+01 0.107323E+00 9.6 % + queue fft (serial) : 0.122907E+01 0.768171E-01 6.9 % + queue fft (message passing): 0.462951E+00 0.289344E-01 2.6 % + non-local psp FFM : 0.249950E-01 0.156219E-02 0.1 % + non-local psp FMF : 0.732400E-02 0.457750E-03 0.0 % + non-local psp FFM A : 0.741896E-02 0.463685E-03 0.0 % + non-local psp FFM B : 0.108430E-01 0.677688E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:06:08 2022 <<< + Line search: + step= 0.50 grad=-2.5D-07 hess=-3.0D-07 energy= -17.090722 mode=negative + new step= 1.00 predicted energy= -17.090722 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.10727030 0.00000000 + 2 H 1.0000 -0.74223114 0.49188515 -0.00000000 + 3 H 1.0000 0.74223114 0.49188515 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2326485378 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000024 0.2373644656 0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:06:08 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:06:10 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072095E+02 -0.98289E-07 0.39081E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:06:17 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072095E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3921814423E+01 ( -0.98045E+00/electron) + hartree energy : 0.1690171900E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124901385E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2486234108E+01 ( 0.82874E+00/ion) + + kinetic (planewave) : 0.1234082084E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348450005E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210093457E+01 ( -0.30252E+00/electron) + V_Coul (planewave) : 0.3380343800E+02 ( 0.84509E+01/electron) + V_xc. (planewave) : -0.5371479754E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317792023E+01 + + orbital energies: + -0.2496568E+00 ( -6.794eV) + -0.3284644E+00 ( -8.938eV) + -0.4649744E+00 ( -12.653eV) + -0.9178117E+00 ( -24.975eV) + + Total PSPW energy : -0.1709072095E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0803, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7285, 0.0000 ) au +|mu| = 0.7285 au, 1.8516 Debye + + +Translation force removed: ( 0.00000 0.00282 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( 0.000000 0.001920 0.000000 ) + 2 H ( 0.000404 -0.007678 -0.000002 ) + 3 H ( -0.000404 -0.007678 -0.000002 ) + C.O.M. ( 0.000000 -0.000000 0.000000 ) + =============================================== + |F| = 0.110416E-01 + |F|/nion = 0.368055E-02 + max|Fatom|= 0.768868E-02 ( 0.395eV/Angstrom) + + + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.142882E+01 + main loop : 0.717872E+01 + epilogue : 0.850850E-01 + total : 0.869263E+01 + cputime/step: 0.102553E+01 ( 7 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.869432E+01 0.124205E+01 100.0 % + i/o time : 0.181590E+00 0.259414E-01 2.1 % + FFTs : 0.526613E+01 0.752304E+00 60.6 % + dot products : 0.149749E-01 0.213927E-02 0.2 % + geodesic : 0.704500E-02 0.100643E-02 0.1 % + ffm_dgemm : 0.102900E-02 0.147000E-03 0.0 % + fmf_dgemm : 0.557898E-02 0.796997E-03 0.1 % + mmm_dgemm : 0.430000E-04 0.614286E-05 0.0 % + m_diagonalize : 0.509990E-04 0.728557E-05 0.0 % + exchange correlation : 0.163974E+01 0.234249E+00 18.9 % + local pseudopotentials : 0.577200E-02 0.824571E-03 0.1 % + non-local pseudopotentials : 0.228210E-01 0.326014E-02 0.3 % + hartree potentials : 0.605400E-02 0.864857E-03 0.1 % + ion-ion interaction : 0.539100E-02 0.770143E-03 0.1 % + structure factors : 0.844797E-02 0.120685E-02 0.1 % + phase factors : 0.119990E-04 0.171414E-05 0.0 % + masking and packing : 0.252531E+00 0.360758E-01 2.9 % + queue fft : 0.736360E+00 0.105194E+00 8.5 % + queue fft (serial) : 0.533981E+00 0.762830E-01 6.1 % + queue fft (message passing): 0.192016E+00 0.274308E-01 2.2 % + non-local psp FFM : 0.105930E-01 0.151329E-02 0.1 % + non-local psp FMF : 0.306600E-02 0.438000E-03 0.0 % + non-local psp FFM A : 0.315098E-02 0.450141E-03 0.0 % + non-local psp FFM B : 0.462600E-02 0.660857E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:06:17 2022 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -17.09072095 6.3D-07 0.00768 0.00368 0.00014 0.00033 1836.1 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.25 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:06:17 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:06:18 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072157E+02 -0.48135E-07 0.14694E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:06:28 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072157E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3921915968E+01 ( -0.98048E+00/electron) + hartree energy : 0.1690171184E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124900324E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2486328270E+01 ( 0.82878E+00/ion) + + kinetic (planewave) : 0.1234081608E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348450386E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210173578E+01 ( -0.30254E+00/electron) + V_Coul (planewave) : 0.3380342368E+02 ( 0.84509E+01/electron) + V_xc. (planewave) : -0.5371478290E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317800374E+01 + + orbital energies: + -0.2496633E+00 ( -6.794eV) + -0.3284165E+00 ( -8.937eV) + -0.4650242E+00 ( -12.654eV) + -0.9178540E+00 ( -24.976eV) + + Total PSPW energy : -0.1709072157E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0804, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7289, 0.0000 ) au +|mu| = 0.7289 au, 1.8527 Debye + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.147617E+01 + main loop : 0.942771E+01 + epilogue : 0.832190E-01 + total : 0.109871E+02 + cputime/step: 0.117846E+01 ( 8 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.109889E+02 0.137361E+01 100.0 % + i/o time : 0.183367E+00 0.229209E-01 1.7 % + FFTs : 0.686111E+01 0.857639E+00 62.4 % + dot products : 0.166889E-01 0.208612E-02 0.2 % + geodesic : 0.100340E-01 0.125425E-02 0.1 % + ffm_dgemm : 0.105900E-02 0.132375E-03 0.0 % + fmf_dgemm : 0.749398E-02 0.936747E-03 0.1 % + mmm_dgemm : 0.650000E-04 0.812500E-05 0.0 % + m_diagonalize : 0.529990E-04 0.662487E-05 0.0 % + exchange correlation : 0.206992E+01 0.258740E+00 18.8 % + local pseudopotentials : 0.309500E-02 0.386875E-03 0.0 % + non-local pseudopotentials : 0.274180E-01 0.342725E-02 0.2 % + hartree potentials : 0.837300E-02 0.104663E-02 0.1 % + ion-ion interaction : 0.246500E-02 0.308125E-03 0.0 % + structure factors : 0.740098E-02 0.925122E-03 0.1 % + phase factors : 0.100000E-04 0.125000E-05 0.0 % + masking and packing : 0.399720E+00 0.499650E-01 3.6 % + queue fft : 0.998735E+00 0.124842E+00 9.1 % + queue fft (serial) : 0.707326E+00 0.884157E-01 6.4 % + queue fft (message passing): 0.276558E+00 0.345697E-01 2.5 % + non-local psp FFM : 0.165950E-01 0.207438E-02 0.2 % + non-local psp FMF : 0.483300E-02 0.604125E-03 0.0 % + non-local psp FFM A : 0.440898E-02 0.551123E-03 0.0 % + non-local psp FFM B : 0.690100E-02 0.862625E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:06:28 2022 <<< + Line search: + step= 0.25 grad=-3.0D-06 hess= 2.2D-06 energy= -17.090722 mode=downhill + new step= 0.70 predicted energy= -17.090722 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.10714563 -0.00000000 + 2 H 1.0000 -0.74232537 0.49182281 -0.00000000 + 3 H 1.0000 0.74232537 0.49182281 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2330139583 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000046 0.2390137207 0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:06:28 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:06:29 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072172E+02 -0.48357E-07 0.40065E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:06:37 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072172E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922096966E+01 ( -0.98052E+00/electron) + hartree energy : 0.1690169777E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124896689E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2486496503E+01 ( 0.82883E+00/ion) + + kinetic (planewave) : 0.1234080858E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348451410E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210313774E+01 ( -0.30258E+00/electron) + V_Coul (planewave) : 0.3380339554E+02 ( 0.84508E+01/electron) + V_xc. (planewave) : -0.5371473202E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317815234E+01 + + orbital energies: + -0.2496753E+00 ( -6.794eV) + -0.3283332E+00 ( -8.934eV) + -0.4651127E+00 ( -12.656eV) + -0.9179274E+00 ( -24.978eV) + + Total PSPW energy : -0.1709072172E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0805, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7297, 0.0000 ) au +|mu| = 0.7297 au, 1.8546 Debye + + +Translation force removed: ( 0.00000 -0.00672 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( 0.000000 -0.000497 0.000001 ) + 2 H ( 0.000236 0.001988 -0.000002 ) + 3 H ( -0.000236 0.001988 -0.000002 ) + C.O.M. ( -0.000000 -0.000000 -0.000000 ) + =============================================== + |F| = 0.287447E-02 + |F|/nion = 0.958157E-03 + max|Fatom|= 0.200193E-02 ( 0.103eV/Angstrom) + + + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.150747E+01 + main loop : 0.720479E+01 + epilogue : 0.858070E-01 + total : 0.879807E+01 + cputime/step: 0.102926E+01 ( 7 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.879985E+01 0.125712E+01 100.0 % + i/o time : 0.180825E+00 0.258321E-01 2.1 % + FFTs : 0.529186E+01 0.755979E+00 60.1 % + dot products : 0.142779E-01 0.203970E-02 0.2 % + geodesic : 0.736600E-02 0.105229E-02 0.1 % + ffm_dgemm : 0.938003E-03 0.134000E-03 0.0 % + fmf_dgemm : 0.555698E-02 0.793854E-03 0.1 % + mmm_dgemm : 0.440000E-04 0.628571E-05 0.0 % + m_diagonalize : 0.489980E-04 0.699971E-05 0.0 % + exchange correlation : 0.160440E+01 0.229200E+00 18.2 % + local pseudopotentials : 0.554100E-02 0.791571E-03 0.1 % + non-local pseudopotentials : 0.231800E-01 0.331143E-02 0.3 % + hartree potentials : 0.598200E-02 0.854571E-03 0.1 % + ion-ion interaction : 0.498900E-02 0.712714E-03 0.1 % + structure factors : 0.832197E-02 0.118885E-02 0.1 % + phase factors : 0.899900E-05 0.128557E-05 0.0 % + masking and packing : 0.261602E+00 0.373717E-01 3.0 % + queue fft : 0.739701E+00 0.105672E+00 8.4 % + queue fft (serial) : 0.534199E+00 0.763141E-01 6.1 % + queue fft (message passing): 0.195083E+00 0.278690E-01 2.2 % + non-local psp FFM : 0.106790E-01 0.152557E-02 0.1 % + non-local psp FMF : 0.375400E-02 0.536286E-03 0.0 % + non-local psp FFM A : 0.308498E-02 0.440712E-03 0.0 % + non-local psp FFM B : 0.485200E-02 0.693143E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:06:37 2022 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -17.09072172 -7.7D-07 0.00199 0.00096 0.00013 0.00024 1855.9 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.70 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:06:37 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:06:38 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072117E+02 -0.40897E-07 0.22558E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:06:46 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072117E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3925024447E+01 ( -0.98126E+00/electron) + hartree energy : 0.1690170805E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124898366E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2489434254E+01 ( 0.82981E+00/ion) + + kinetic (planewave) : 0.1234081501E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348721708E+02 ( -0.10872E+02/electron) + V_nl (planewave) : -0.1210563034E+01 ( -0.30264E+00/electron) + V_Coul (planewave) : 0.3380341609E+02 ( 0.84509E+01/electron) + V_xc. (planewave) : -0.5371475437E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1318052288E+01 + + orbital energies: + -0.2499763E+00 ( -6.802eV) + -0.3287030E+00 ( -8.945eV) + -0.4653982E+00 ( -12.664eV) + -0.9184347E+00 ( -24.992eV) + + Total PSPW energy : -0.1709072117E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0805, -0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.7294, 0.0000 ) au +|mu| = 0.7294 au, 1.8538 Debye + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.146244E+01 + main loop : 0.808801E+01 + epilogue : 0.905830E-01 + total : 0.964103E+01 + cputime/step: 0.101100E+01 ( 8 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.964284E+01 0.120535E+01 100.0 % + i/o time : 0.192263E+00 0.240329E-01 2.0 % + FFTs : 0.594725E+01 0.743406E+00 61.7 % + dot products : 0.127929E-01 0.159912E-02 0.1 % + geodesic : 0.836600E-02 0.104575E-02 0.1 % + ffm_dgemm : 0.990003E-03 0.123750E-03 0.0 % + fmf_dgemm : 0.629697E-02 0.787122E-03 0.1 % + mmm_dgemm : 0.550000E-04 0.687500E-05 0.0 % + m_diagonalize : 0.469990E-04 0.587488E-05 0.0 % + exchange correlation : 0.174107E+01 0.217634E+00 18.1 % + local pseudopotentials : 0.264100E-02 0.330125E-03 0.0 % + non-local pseudopotentials : 0.209140E-01 0.261425E-02 0.2 % + hartree potentials : 0.675900E-02 0.844875E-03 0.1 % + ion-ion interaction : 0.196400E-02 0.245500E-03 0.0 % + structure factors : 0.610297E-02 0.762871E-03 0.1 % + phase factors : 0.900000E-05 0.112500E-05 0.0 % + masking and packing : 0.317040E+00 0.396300E-01 3.3 % + queue fft : 0.849929E+00 0.106241E+00 8.8 % + queue fft (serial) : 0.613429E+00 0.766786E-01 6.4 % + queue fft (message passing): 0.224767E+00 0.280959E-01 2.3 % + non-local psp FFM : 0.128530E-01 0.160663E-02 0.1 % + non-local psp FMF : 0.368500E-02 0.460625E-03 0.0 % + non-local psp FFM A : 0.357698E-02 0.447123E-03 0.0 % + non-local psp FFM B : 0.546300E-02 0.682875E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:06:46 2022 <<< + Line search: + step= 0.70 grad=-9.2D-07 hess= 2.4D-06 energy= -17.090721 mode=bracket + new step= 0.19 predicted energy= -17.090722 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000001 -0.10715520 -0.00000000 + 2 H 1.0000 -0.74217999 0.49182761 -0.00000000 + 3 H 1.0000 0.74217998 0.49182760 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2340528053 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000001248 0.2388870028 -0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:06:46 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:06:48 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072185E+02 -0.15945E-07 0.46991E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:06:56 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072185E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922881498E+01 ( -0.98072E+00/electron) + hartree energy : 0.1690170713E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124897730E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2487290007E+01 ( 0.82910E+00/ion) + + kinetic (planewave) : 0.1234081500E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348525507E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210381187E+01 ( -0.30260E+00/electron) + V_Coul (planewave) : 0.3380341426E+02 ( 0.84509E+01/electron) + V_xc. (planewave) : -0.5371474504E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317878641E+01 + + orbital energies: + -0.2497558E+00 ( -6.796eV) + -0.3284329E+00 ( -8.937eV) + -0.4651892E+00 ( -12.659eV) + -0.9180629E+00 ( -24.982eV) + + Total PSPW energy : -0.1709072185E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( 0.0000, 0.0805, -0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.7296, 0.0000 ) au +|mu| = 0.7296 au, 1.8544 Debye + + +Translation force removed: ( -0.00000 -0.00645 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( -0.000000 -0.000443 0.000000 ) + 2 H ( -0.000079 0.001769 -0.000001 ) + 3 H ( 0.000080 0.001770 -0.000001 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) + =============================================== + |F| = 0.254371E-02 + |F|/nion = 0.847903E-03 + max|Fatom|= 0.177130E-02 ( 0.091eV/Angstrom) + + + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.144225E+01 + main loop : 0.808455E+01 + epilogue : 0.863280E-01 + total : 0.961313E+01 + cputime/step: 0.101057E+01 ( 8 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.961476E+01 0.120185E+01 100.0 % + i/o time : 0.182029E+00 0.227536E-01 1.9 % + FFTs : 0.596289E+01 0.745361E+00 62.0 % + dot products : 0.173219E-01 0.216524E-02 0.2 % + geodesic : 0.805000E-02 0.100625E-02 0.1 % + ffm_dgemm : 0.108500E-02 0.135625E-03 0.0 % + fmf_dgemm : 0.613898E-02 0.767372E-03 0.1 % + mmm_dgemm : 0.480000E-04 0.600000E-05 0.0 % + m_diagonalize : 0.489980E-04 0.612475E-05 0.0 % + exchange correlation : 0.173576E+01 0.216971E+00 18.1 % + local pseudopotentials : 0.541500E-02 0.676875E-03 0.1 % + non-local pseudopotentials : 0.264050E-01 0.330062E-02 0.3 % + hartree potentials : 0.656800E-02 0.821000E-03 0.1 % + ion-ion interaction : 0.518600E-02 0.648250E-03 0.1 % + structure factors : 0.890497E-02 0.111312E-02 0.1 % + phase factors : 0.900000E-05 0.112500E-05 0.0 % + masking and packing : 0.292615E+00 0.365769E-01 3.0 % + queue fft : 0.847139E+00 0.105892E+00 8.8 % + queue fft (serial) : 0.612023E+00 0.765029E-01 6.4 % + queue fft (message passing): 0.223492E+00 0.279365E-01 2.3 % + non-local psp FFM : 0.139060E-01 0.173825E-02 0.1 % + non-local psp FMF : 0.350100E-02 0.437625E-03 0.0 % + non-local psp FFM A : 0.369498E-02 0.461873E-03 0.0 % + non-local psp FFM B : 0.588700E-02 0.735875E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:06:56 2022 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -17.09072185 -1.3D-07 0.00177 0.00085 0.00013 0.00027 1875.1 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:06:56 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:06:57 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072190E+02 -0.10035E-07 0.40532E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:07:06 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072190E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922642189E+01 ( -0.98066E+00/electron) + hartree energy : 0.1690170464E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124897210E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2487048356E+01 ( 0.82902E+00/ion) + + kinetic (planewave) : 0.1234081353E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348507303E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210318182E+01 ( -0.30258E+00/electron) + V_Coul (planewave) : 0.3380340928E+02 ( 0.84509E+01/electron) + V_xc. (planewave) : -0.5371473784E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317859287E+01 + + orbital energies: + -0.2497335E+00 ( -6.796eV) + -0.3284386E+00 ( -8.937eV) + -0.4651422E+00 ( -12.657eV) + -0.9180067E+00 ( -24.980eV) + + Total PSPW energy : -0.1709072190E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, -0.0107, -0.0000 ) +spin down ( 0.0000, -0.0107, -0.0000 ) + total ( 0.0000, -0.0107, -0.0000 ) +ionic ( -0.0000, 0.0805, -0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7294, 0.0000 ) au +|mu| = 0.7294 au, 1.8538 Debye + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.145075E+01 + main loop : 0.810623E+01 + epilogue : 0.789250E-01 + total : 0.963591E+01 + cputime/step: 0.101328E+01 ( 8 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.963735E+01 0.120467E+01 100.0 % + i/o time : 0.179294E+00 0.224118E-01 1.9 % + FFTs : 0.596807E+01 0.746009E+00 61.9 % + dot products : 0.122709E-01 0.153387E-02 0.1 % + geodesic : 0.837700E-02 0.104712E-02 0.1 % + ffm_dgemm : 0.918003E-03 0.114750E-03 0.0 % + fmf_dgemm : 0.632598E-02 0.790747E-03 0.1 % + mmm_dgemm : 0.550000E-04 0.687500E-05 0.0 % + m_diagonalize : 0.499990E-04 0.624987E-05 0.0 % + exchange correlation : 0.175605E+01 0.219506E+00 18.2 % + local pseudopotentials : 0.260000E-02 0.325000E-03 0.0 % + non-local pseudopotentials : 0.207850E-01 0.259813E-02 0.2 % + hartree potentials : 0.674500E-02 0.843125E-03 0.1 % + ion-ion interaction : 0.221100E-02 0.276375E-03 0.0 % + structure factors : 0.623297E-02 0.779121E-03 0.1 % + phase factors : 0.999900E-05 0.124987E-05 0.0 % + masking and packing : 0.305869E+00 0.382336E-01 3.2 % + queue fft : 0.847115E+00 0.105889E+00 8.8 % + queue fft (serial) : 0.609320E+00 0.761650E-01 6.3 % + queue fft (message passing): 0.226190E+00 0.282737E-01 2.3 % + non-local psp FFM : 0.126720E-01 0.158400E-02 0.1 % + non-local psp FMF : 0.366500E-02 0.458125E-03 0.0 % + non-local psp FFM A : 0.390798E-02 0.488497E-03 0.0 % + non-local psp FFM B : 0.546800E-02 0.683500E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:07:06 2022 <<< + Line search: + step= 1.00 grad=-1.1D-07 hess= 5.5D-08 energy= -17.090722 mode=accept + new step= 1.00 predicted energy= -17.090722 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.00000025 -0.10717986 0.00000000 + 2 H 1.0000 -0.74219345 0.49183983 -0.00000000 + 3 H 1.0000 0.74219369 0.49184003 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2337317163 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000032743 0.2385609020 -0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 1 11:07:06 2022 <<< + ================ input data ======================== + + input psi filename:./pspw_vs98_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d-hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = VS98 + - Meta GGA Functional + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Feb 1 11:07:07 2022 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1709072191E+02 -0.90674E-08 0.20062E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 1 11:07:14 2022 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1709072191E+02 ( -0.56969E+01/ion) + total orbital energy: -0.3922647549E+01 ( -0.98066E+00/electron) + hartree energy : 0.1690169877E+02 ( 0.42254E+01/electron) + exc-corr energy : -0.4124895963E+01 ( -0.10312E+01/electron) + ion-ion energy : 0.2487048356E+01 ( 0.82902E+00/ion) + + kinetic (planewave) : 0.1234081030E+02 ( 0.30852E+01/electron) + V_local (planewave) : -0.4348506463E+02 ( -0.10871E+02/electron) + V_nl (planewave) : -0.1210318749E+01 ( -0.30258E+00/electron) + V_Coul (planewave) : 0.3380339755E+02 ( 0.84508E+01/electron) + V_xc. (planewave) : -0.5371472020E+01 ( -0.13429E+01/electron) + Virial Coefficient : -0.1317859805E+01 + + orbital energies: + -0.2497341E+00 ( -6.796eV) + -0.3284388E+00 ( -8.937eV) + -0.4651431E+00 ( -12.657eV) + -0.9180077E+00 ( -24.980eV) + + Total PSPW energy : -0.1709072191E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0000, -0.0107, -0.0000 ) +spin down ( -0.0000, -0.0107, -0.0000 ) + total ( -0.0000, -0.0107, -0.0000 ) +ionic ( -0.0000, 0.0805, -0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.7294, 0.0000 ) au +|mu| = 0.7294 au, 1.8539 Debye + + +Translation force removed: ( 0.00002 -0.00435 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( 0.000005 0.000092 0.000000 ) + 2 H ( 0.000008 -0.000368 -0.000001 ) + 3 H ( -0.000047 -0.000369 -0.000001 ) + C.O.M. ( 0.000000 -0.000000 0.000000 ) + =============================================== + |F| = 0.531284E-03 + |F|/nion = 0.177095E-03 + max|Fatom|= 0.372325E-03 ( 0.019eV/Angstrom) + + + + output psi filename:./pspw_vs98_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.144425E+01 + main loop : 0.707661E+01 + epilogue : 0.837530E-01 + total : 0.860461E+01 + cputime/step: 0.101094E+01 ( 7 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.860628E+01 0.122947E+01 100.0 % + i/o time : 0.191613E+00 0.273733E-01 2.2 % + FFTs : 0.520782E+01 0.743974E+00 60.5 % + dot products : 0.154969E-01 0.221384E-02 0.2 % + geodesic : 0.741600E-02 0.105943E-02 0.1 % + ffm_dgemm : 0.108600E-02 0.155143E-03 0.0 % + fmf_dgemm : 0.542798E-02 0.775426E-03 0.1 % + mmm_dgemm : 0.400000E-04 0.571429E-05 0.0 % + m_diagonalize : 0.509990E-04 0.728557E-05 0.0 % + exchange correlation : 0.152535E+01 0.217907E+00 17.7 % + local pseudopotentials : 0.583300E-02 0.833286E-03 0.1 % + non-local pseudopotentials : 0.236700E-01 0.338143E-02 0.3 % + hartree potentials : 0.603600E-02 0.862286E-03 0.1 % + ion-ion interaction : 0.537800E-02 0.768286E-03 0.1 % + structure factors : 0.855997E-02 0.122285E-02 0.1 % + phase factors : 0.999900E-05 0.142843E-05 0.0 % + masking and packing : 0.259221E+00 0.370316E-01 3.0 % + queue fft : 0.741547E+00 0.105935E+00 8.6 % + queue fft (serial) : 0.536220E+00 0.766028E-01 6.2 % + queue fft (message passing): 0.195005E+00 0.278578E-01 2.3 % + non-local psp FFM : 0.113970E-01 0.162814E-02 0.1 % + non-local psp FMF : 0.312800E-02 0.446857E-03 0.0 % + non-local psp FFM A : 0.330098E-02 0.471569E-03 0.0 % + non-local psp FFM B : 0.502900E-02 0.718429E-03 0.1 % + + >>> JOB COMPLETED AT Tue Feb 1 11:07:14 2022 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -17.09072191 -6.2D-08 0.00037 0.00018 0.00002 0.00005 1893.4 ok ok ok ok @@ -3757,7 +5918,7 @@ Time spent doing total step percent Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -17.09072274 -8.0D-07 0.00015 0.00009 0.00037 0.00083 3165.0 +@ 10 -17.09072191 -6.2D-08 0.00037 0.00018 0.00002 0.00005 1893.4 ok ok ok ok @@ -3769,9 +5930,9 @@ Time spent doing total step percent No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 -0.10757201 0.00000000 - 2 H 1.0000 -0.74223084 0.49203601 0.00000000 - 3 H 1.0000 0.74223084 0.49203601 -0.00000000 + 1 O 8.0000 -0.00000025 -0.10717986 0.00000000 + 2 H 1.0000 -0.74219345 0.49183983 -0.00000000 + 3 H 1.0000 0.74219369 0.49184003 0.00000000 Atomic Mass ----------- @@ -3780,21 +5941,21 @@ Time spent doing total step percent H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2300058696 + Effective nuclear repulsion energy (a.u.) 9.2337317163 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000022 0.2333734420 0.0000000000 + -0.0000032743 0.2385609020 -0.0000000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 O | 1.80312 | 0.95417 - 3 H | 1 O | 1.80312 | 0.95417 + 2 H | 1 O | 1.80236 | 0.95377 + 3 H | 1 O | 1.80236 | 0.95377 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -3806,7 +5967,7 @@ Time spent doing total step percent ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 102.13 + 2 H | 1 O | 3 H | 102.19 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== @@ -3814,7 +5975,7 @@ Time spent doing total step percent - Task times cpu: 1979.8s wall: 1979.8s + Task times cpu: 1278.3s wall: 1278.3s NWChem Input Module @@ -3826,17 +5987,6 @@ Time spent doing total step percent No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 0 0 0 0 0 0 0 0 -number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 0 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -3847,9 +5997,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 281 24 current total bytes 0 0 - maximum total bytes 329959432 109801128 - maximum total K-bytes 329960 109802 - maximum total M-bytes 330 110 + maximum total bytes 165259464 54902568 + maximum total K-bytes 165260 54903 + maximum total M-bytes 166 55 CITATION @@ -3905,4 +6055,4 @@ MA usage statistics: T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 3165.0s wall: 3165.0s + Total times cpu: 1893.4s wall: 1893.4s diff --git a/QA/tests/sadsmall/sadsmall.out b/QA/tests/sadsmall/sadsmall.out index c0bedbe3f3..3961e26951 100644 --- a/QA/tests/sadsmall/sadsmall.out +++ b/QA/tests/sadsmall/sadsmall.out @@ -1,5 +1,5 @@ -All connections between all procs tested: SUCCESS - argument 1 = sadsmall.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/sadsmall/sadsmall.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -36,15 +36,15 @@ task scf saddle - Northwest Computational Chemistry Package (NWChem) 6.3 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.0.1 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2013 + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -69,20 +69,21 @@ task scf saddle Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem - date = Tue Sep 24 14:37:13 2013 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Fri Feb 4 17:06:32 2022 - compiled = Tue_Sep_24_14:15:10_2013 - source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 - nwchem branch = Development - nwchem revision = 24582 - ga revision = 10418 - input = sadsmall.nw + compiled = Thu_Feb_03_11:51:49_2022 + source = /Users/edo/nwchem/nwchem + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-3195-g27fae8c638 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem/QA/tests/sadsmall/sadsmall.nw prefix = sadsmall. - data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.db + data base = ./sadsmall.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -90,10 +91,10 @@ task scf saddle Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes + heap = 52195779 doubles = 398.2 Mbytes + stack = 52195783 doubles = 398.2 Mbytes + global = 29826161 doubles = 227.6 Mbytes (distinct from heap & stack) + total = 134217723 doubles = 1024.0 Mbytes verify = yes hardfail = no @@ -101,8 +102,8 @@ task scf saddle Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 permanent = . + 0 scratch = . @@ -111,9 +112,6 @@ task scf saddle ------------------- - library name resolved from: environment - library file name is: - Basis "ao basis" -> "" (cartesian) ----- c (Carbon) @@ -235,6 +233,8 @@ task scf saddle Connecting clusters 1 2 via atoms 1 3 r = 1.40 autoz: regenerating connections with new bonds Looking for out-of-plane bends + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" @@ -264,7 +264,7 @@ task scf saddle ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 + -0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- @@ -351,6 +351,7 @@ task scf saddle H3CO <-> H2COH + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -358,7 +359,7 @@ task scf saddle fixed trust radius (trust) = 0.100000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 1.0D-07 - maximum number of steps (nptopt) = 20 + maximum number of steps (nptopt) = 40 initial hessian option (inhess) = 0 line search option (linopt) = 0 hessian update option (modupd) = 2 @@ -417,7 +418,7 @@ task scf saddle ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 + -0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- @@ -447,31 +448,31 @@ task scf saddle charge = 0.00 wavefunction = UHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + output vectors = ./sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 1.1s + Forming initial guess at 0.0s - Starting SCF solution at 1.1s + Starting SCF solution at 0.1s Final UHF results ------------------ - Total SCF energy = -113.706031585359 - One electron energy = -220.055731561900 - Two electron energy = 73.681865369211 + Total SCF energy = -113.706031510827 + One electron energy = -220.055731331119 + Two electron energy = 73.681865212962 Nuclear repulsion energy = 32.667834607329 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7600 - Time for solution = 0.2s + Time for solution = 0.4s NWChem Gradients Module @@ -489,10 +490,11 @@ task scf saddle 4 h -0.891783 2.032430 -1.660883 -0.022008 -0.005837 0.006884 5 h -0.891783 2.032430 1.660883 -0.022008 -0.005837 -0.006884 + no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -113.70603159 0.0D+00 0.08198 0.03537 0.00000 0.00000 2.0 +@ 0 -113.70603151 0.0D+00 0.08198 0.03537 0.00000 0.00000 0.5 @@ -539,6 +541,14 @@ task scf saddle 9 Bend 3 1 5 123.95136 0.19115 10 Bend 4 1 5 108.93730 0.00000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 1 @@ -552,11 +562,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.00964542 0.69364914 0.00000000 - 2 o 8.0000 -0.04205942 -0.78544741 0.00000000 - 3 h 1.0000 1.32755320 0.10503018 0.00000000 - 4 h 1.0000 -0.48690021 1.07962500 -0.87798923 - 5 h 1.0000 -0.48690021 1.07962500 0.87798923 + 1 c 6.0000 0.00964543 0.69364915 0.00000000 + 2 o 8.0000 -0.04205940 -0.78544741 0.00000000 + 3 h 1.0000 1.32755318 0.10503018 0.00000000 + 4 h 1.0000 -0.48690020 1.07962500 -0.87798923 + 5 h 1.0000 -0.48690020 1.07962500 0.87798923 Atomic Mass ----------- @@ -566,13 +576,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 32.6223535868 + Effective nuclear repulsion energy (a.u.) 32.6223536818 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1420129144 0.2694669486 0.0000000000 + 0.1420131256 0.2694669866 0.0000000000 Symmetry information -------------------- @@ -601,26 +611,26 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + input vectors = ./sadsmall.movecs + output vectors = ./sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 2.0s + Forming initial guess at 0.5s - Starting SCF solution at 2.0s + Starting SCF solution at 0.5s Final UHF results ------------------ - Total SCF energy = -113.694174070778 - One electron energy = -219.965644955616 - Two electron energy = 73.649117298051 - Nuclear repulsion energy = 32.622353586788 + Total SCF energy = -113.694174000269 + One electron energy = -219.965645034666 + Two electron energy = 73.649117352604 + Nuclear repulsion energy = 32.622353681794 Sz = 0.5000 Sz(Sz+1) = 0.7500 @@ -644,10 +654,11 @@ task scf saddle 4 h -0.920108 2.040195 -1.659159 -0.022226 -0.006399 0.007376 5 h -0.920108 2.040195 1.659159 -0.022226 -0.006399 -0.007376 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -113.69417407 1.2D-02 0.08124 0.03435 0.02443 0.06000 2.8 +@ 1 -113.69417400 1.2D-02 0.08124 0.03435 0.02443 0.06000 0.8 @@ -699,6 +710,14 @@ task scf saddle Restricting large step in mode 6 eval= 1.2D-01 step=-2.0D-01 new=-1.0D-01 Search mode= 1 eval=-4.7D-02 grad=-9.5D-02 step=-1.0D-01 Restricting overall step due to large component. alpha= 0.75 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 2 @@ -712,11 +731,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 -0.00354658 0.69480232 0.00000000 - 2 o 8.0000 -0.00375062 -0.78760000 0.00000000 - 3 h 1.0000 1.29308940 0.08717762 0.00000000 - 4 h 1.0000 -0.48222670 1.08905099 -0.88266437 - 5 h 1.0000 -0.48222670 1.08905099 0.88266437 + 1 c 6.0000 -0.00354657 0.69480233 0.00000000 + 2 o 8.0000 -0.00375061 -0.78759996 0.00000000 + 3 h 1.0000 1.29308939 0.08717760 0.00000000 + 4 h 1.0000 -0.48222671 1.08905097 -0.88266441 + 5 h 1.0000 -0.48222671 1.08905097 0.88266441 Atomic Mass ----------- @@ -726,13 +745,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 32.6992560654 + Effective nuclear repulsion energy (a.u.) 32.6992564049 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5241184656 0.2518881712 0.0000000000 + 0.5241186135 0.2518888573 0.0000000000 Symmetry information -------------------- @@ -761,26 +780,26 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + input vectors = ./sadsmall.movecs + output vectors = ./sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 2.8s + Forming initial guess at 0.8s - Starting SCF solution at 2.8s + Starting SCF solution at 0.8s Final UHF results ------------------ - Total SCF energy = -113.692437271784 - One electron energy = -220.095298781446 - Two electron energy = 73.703605444269 - Nuclear repulsion energy = 32.699256065392 + Total SCF energy = -113.692437257067 + One electron energy = -220.095299418265 + Two electron energy = 73.703605756305 + Nuclear repulsion energy = 32.699256404894 Sz = 0.5000 Sz(Sz+1) = 0.7500 @@ -804,10 +823,11 @@ task scf saddle 4 h -0.911276 2.058008 -1.667994 -0.019062 -0.004138 0.006521 5 h -0.911276 2.058008 1.667994 -0.019062 -0.004138 -0.006521 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -113.69243727 1.7D-03 0.07263 0.03058 0.02836 0.07205 3.5 +@ 2 -113.69243726 1.7D-03 0.07263 0.03058 0.02836 0.07205 1.1 @@ -860,6 +880,14 @@ task scf saddle Restricting large step in mode 6 eval= 9.2D-02 step= 1.7D-01 new= 1.0D-01 Search mode= 1 eval=-9.5D-02 grad=-7.8D-02 step=-1.0D-01 Restricting overall step due to large component. alpha= 0.95 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 3 @@ -873,11 +901,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 -0.02998580 0.69027622 0.00000000 - 2 o 8.0000 0.03583212 -0.78767718 0.00000000 - 3 h 1.0000 1.24803551 0.07786366 0.00000000 - 4 h 1.0000 -0.46627152 1.09600961 -0.89610828 - 5 h 1.0000 -0.46627152 1.09600961 0.89610828 + 1 c 6.0000 -0.02998393 0.69027669 0.00000000 + 2 o 8.0000 0.03583216 -0.78767687 0.00000000 + 3 h 1.0000 1.24803428 0.07786369 0.00000000 + 4 h 1.0000 -0.46627186 1.09600920 -0.89610771 + 5 h 1.0000 -0.46627186 1.09600920 0.89610771 Atomic Mass ----------- @@ -887,13 +915,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 32.8785987870 + Effective nuclear repulsion energy (a.u.) 32.8786054986 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7979078513 0.2081018424 0.0000000000 + 0.7979259816 0.2081103349 0.0000000000 Symmetry information -------------------- @@ -922,32 +950,32 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + input vectors = ./sadsmall.movecs + output vectors = ./sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 3.6s + Forming initial guess at 1.2s - Starting SCF solution at 3.6s + Starting SCF solution at 1.2s Final UHF results ------------------ - Total SCF energy = -113.692918644306 - One electron energy = -220.419604145546 - Two electron energy = 73.848086714221 - Nuclear repulsion energy = 32.878598787020 + Total SCF energy = -113.692918776320 + One electron energy = -220.419616978708 + Two electron energy = 73.848092703762 + Nuclear repulsion energy = 32.878605498626 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8309 - Time for solution = 0.1s + Time for solution = 0.2s NWChem Gradients Module @@ -959,16 +987,17 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c -0.056665 1.304433 0.000000 -0.039830 0.063446 0.000000 - 2 o 0.067713 -1.488494 0.000000 0.026307 0.000815 0.000000 - 3 h 2.358445 0.147141 0.000000 0.039937 -0.059588 0.000000 - 4 h -0.881125 2.071158 -1.693399 -0.013207 -0.002337 0.004210 - 5 h -0.881125 2.071158 1.693399 -0.013207 -0.002337 -0.004210 + 1 c -0.056661 1.304434 0.000000 -0.039829 0.063447 0.000000 + 2 o 0.067713 -1.488493 0.000000 0.026307 0.000815 0.000000 + 3 h 2.358443 0.147141 0.000000 0.039936 -0.059588 0.000000 + 4 h -0.881126 2.071157 -1.693398 -0.013207 -0.002337 0.004210 + 5 h -0.881126 2.071157 1.693398 -0.013207 -0.002337 -0.004210 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -113.69291864 -4.8D-04 0.06176 0.02550 0.03522 0.08394 4.2 +@ 3 -113.69291878 -4.8D-04 0.06176 0.02550 0.03522 0.08395 1.4 @@ -980,16 +1009,16 @@ task scf saddle Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.41718 0.06176 + 1 Stretch 1 3 1.41717 0.06176 2 Stretch 1 2 1.47942 0.00036 3 Stretch 1 4 1.07609 0.00097 4 Stretch 1 5 1.07609 0.00097 5 Bend 2 1 3 61.84694 -0.04619 - 6 Bend 2 1 4 113.24772 -0.00859 - 7 Bend 2 1 5 113.24772 -0.00859 - 8 Bend 3 1 4 121.90813 0.01417 - 9 Bend 3 1 5 121.90813 0.01417 - 10 Bend 4 1 5 112.76307 -0.00203 + 6 Bend 2 1 4 113.24765 -0.00859 + 7 Bend 2 1 5 113.24765 -0.00859 + 8 Bend 3 1 4 121.90824 0.01417 + 9 Bend 3 1 5 121.90824 0.01417 + 10 Bend 4 1 5 112.76295 -0.00203 Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 @@ -1004,22 +1033,30 @@ task scf saddle Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.41718 -0.41116 + 1 Stretch 1 3 1.41717 -0.41115 2 Stretch 1 2 1.47942 0.05609 3 Stretch 1 4 1.07609 0.00639 4 Stretch 1 5 1.07609 0.00639 5 Bend 2 1 3 61.84694 0.88194 - 6 Bend 2 1 4 113.24772 -0.10704 - 7 Bend 2 1 5 113.24772 -0.10704 - 8 Bend 3 1 4 121.90813 -0.02270 - 9 Bend 3 1 5 121.90813 -0.02270 - 10 Bend 4 1 5 112.76307 -0.16110 + 6 Bend 2 1 4 113.24765 -0.10704 + 7 Bend 2 1 5 113.24765 -0.10704 + 8 Bend 3 1 4 121.90824 -0.02270 + 9 Bend 3 1 5 121.90824 -0.02270 + 10 Bend 4 1 5 112.76295 -0.16110 Restricting large step in mode 1 eval=-1.1D-01 step=-4.4D-01 new=-1.0D-01 Restricting large step in mode 2 eval= 4.4D-02 step= 2.9D-01 new= 1.0D-01 Restricting large step in mode 5 eval= 8.6D-02 step= 1.5D-01 new= 1.0D-01 Restricting large step in mode 6 eval= 9.8D-02 step=-3.7D-01 new=-1.0D-01 Search mode= 1 eval=-1.1D-01 grad=-6.5D-02 step=-1.0D-01 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 4 @@ -1033,11 +1070,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 -0.06193520 0.67905726 0.00000000 - 2 o 8.0000 0.07603959 -0.78330001 0.00000000 - 3 h 1.0000 1.20012029 0.07126828 0.00000000 - 4 h 1.0000 -0.44644294 1.10272820 -0.90829326 - 5 h 1.0000 -0.44644294 1.10272820 0.90829326 + 1 c 6.0000 -0.06193227 0.67905832 0.00000000 + 2 o 8.0000 0.07604061 -0.78329998 0.00000000 + 3 h 1.0000 1.20011681 0.07126825 0.00000000 + 4 h 1.0000 -0.44644318 1.10272767 -0.90829280 + 5 h 1.0000 -0.44644318 1.10272767 0.90829280 Atomic Mass ----------- @@ -1047,13 +1084,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.1820183379 + Effective nuclear repulsion energy (a.u.) 33.1820254339 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.0278974063 0.1599995025 0.0000000000 + 1.0279385944 0.1600099693 0.0000000000 Symmetry information -------------------- @@ -1082,32 +1119,32 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + input vectors = ./sadsmall.movecs + output vectors = ./sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 4.2s + Forming initial guess at 1.5s - Starting SCF solution at 4.2s + Starting SCF solution at 1.5s Final UHF results ------------------ - Total SCF energy = -113.693314710934 - One electron energy = -220.982605069812 - Two electron energy = 74.107272021012 - Nuclear repulsion energy = 33.182018337866 + Total SCF energy = -113.693314969910 + One electron energy = -220.982617490893 + Two electron energy = 74.107277087068 + Nuclear repulsion energy = 33.182025433916 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8448 - Time for solution = 0.1s + Time for solution = 0.2s NWChem Gradients Module @@ -1119,16 +1156,17 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c -0.117041 1.283232 0.000000 -0.040067 0.045722 0.000000 - 2 o 0.143694 -1.480222 0.000000 0.021908 0.000835 0.000000 - 3 h 2.267898 0.134678 0.000000 0.032131 -0.045856 0.000000 - 4 h -0.843655 2.083854 -1.716425 -0.006986 -0.000350 0.002603 - 5 h -0.843655 2.083854 1.716425 -0.006986 -0.000350 -0.002603 + 1 c -0.117035 1.283234 0.000000 -0.040066 0.045723 0.000000 + 2 o 0.143696 -1.480222 0.000000 0.021908 0.000835 0.000000 + 3 h 2.267892 0.134677 0.000000 0.032130 -0.045857 0.000000 + 4 h -0.843655 2.083853 -1.716425 -0.006986 -0.000350 0.002603 + 5 h -0.843655 2.083853 1.716425 -0.006986 -0.000350 -0.002603 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -113.69331471 -4.0D-04 0.04885 0.01933 0.03787 0.08887 4.8 +@ 4 -113.69331497 -4.0D-04 0.04884 0.01933 0.03787 0.08888 1.7 @@ -1140,16 +1178,16 @@ task scf saddle Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.40078 0.04885 + 1 Stretch 1 3 1.40078 0.04884 2 Stretch 1 2 1.46885 0.00123 3 Stretch 1 4 1.07347 0.00016 4 Stretch 1 5 1.07347 0.00016 - 5 Bend 2 1 3 58.89520 -0.03411 - 6 Bend 2 1 4 115.25040 -0.00277 - 7 Bend 2 1 5 115.25040 -0.00277 - 8 Bend 3 1 4 119.60143 0.00918 - 9 Bend 3 1 5 119.60143 0.00918 - 10 Bend 4 1 5 115.58587 0.00069 + 5 Bend 2 1 3 58.89513 -0.03412 + 6 Bend 2 1 4 115.25029 -0.00278 + 7 Bend 2 1 5 115.25029 -0.00278 + 8 Bend 3 1 4 119.60159 0.00918 + 9 Bend 3 1 5 119.60159 0.00918 + 10 Bend 4 1 5 115.58576 0.00069 Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 @@ -1168,18 +1206,26 @@ task scf saddle 2 Stretch 1 2 1.46885 0.07479 3 Stretch 1 4 1.07347 0.00624 4 Stretch 1 5 1.07347 0.00624 - 5 Bend 2 1 3 58.89520 0.88393 - 6 Bend 2 1 4 115.25040 -0.11299 - 7 Bend 2 1 5 115.25040 -0.11299 - 8 Bend 3 1 4 119.60143 0.00378 - 9 Bend 3 1 5 119.60143 0.00378 - 10 Bend 4 1 5 115.58587 -0.19232 + 5 Bend 2 1 3 58.89513 0.88393 + 6 Bend 2 1 4 115.25029 -0.11299 + 7 Bend 2 1 5 115.25029 -0.11299 + 8 Bend 3 1 4 119.60159 0.00378 + 9 Bend 3 1 5 119.60159 0.00378 + 10 Bend 4 1 5 115.58576 -0.19232 Restricting large step in mode 1 eval=-1.3D-01 step=-3.3D-01 new=-1.0D-01 Restricting large step in mode 2 eval= 4.6D-02 step= 2.2D-01 new= 1.0D-01 Restricting large step in mode 6 eval= 1.0D-01 step=-3.0D-01 new=-1.0D-01 Search mode= 1 eval=-1.3D-01 grad=-4.8D-02 step=-1.0D-01 Restricting overall step due to large component. alpha= 0.84 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 5 @@ -1193,11 +1239,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 -0.07160303 0.68116786 0.00000000 - 2 o 8.0000 0.11062422 -0.76611851 0.00000000 - 3 h 1.0000 1.15040288 0.05934639 0.00000000 - 4 h 1.0000 -0.43404264 1.09904309 -0.91880741 - 5 h 1.0000 -0.43404264 1.09904309 0.91880741 + 1 c 6.0000 -0.07160301 0.68116744 0.00000000 + 2 o 8.0000 0.11062564 -0.76611902 0.00000000 + 3 h 1.0000 1.15039959 0.05934699 0.00000000 + 4 h 1.0000 -0.43404171 1.09904326 -0.91880753 + 5 h 1.0000 -0.43404171 1.09904326 0.91880753 Atomic Mass ----------- @@ -1207,13 +1253,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.5681808384 + Effective nuclear repulsion energy (a.u.) 33.5681898916 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.3940380334 0.4072201817 0.0000000000 + 1.3940569404 0.4072093951 0.0000000000 Symmetry information -------------------- @@ -1242,32 +1288,32 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + input vectors = ./sadsmall.movecs + output vectors = ./sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 4.8s + Forming initial guess at 1.7s - Starting SCF solution at 4.9s + Starting SCF solution at 1.8s Final UHF results ------------------ - Total SCF energy = -113.693310514650 - One electron energy = -221.710297794194 - Two electron energy = 74.448806441170 - Nuclear repulsion energy = 33.568180838374 + Total SCF energy = -113.693310613930 + One electron energy = -221.710313209786 + Two electron energy = 74.448812704235 + Nuclear repulsion energy = 33.568189891621 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8446 - Time for solution = 0.1s + Time for solution = 0.2s NWChem Gradients Module @@ -1279,16 +1325,17 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c -0.135310 1.287221 0.000000 -0.025698 0.030826 0.000000 - 2 o 0.209049 -1.447754 0.000000 0.012799 0.001358 0.000000 - 3 h 2.173946 0.112148 0.000000 0.020759 -0.029431 0.000000 - 4 h -0.820222 2.076890 -1.736294 -0.003930 -0.001376 0.000856 - 5 h -0.820222 2.076890 1.736294 -0.003930 -0.001376 -0.000856 + 1 c -0.135310 1.287220 0.000000 -0.025698 0.030826 0.000000 + 2 o 0.209052 -1.447755 0.000000 0.012800 0.001358 0.000000 + 3 h 2.173940 0.112150 0.000000 0.020758 -0.029431 0.000000 + 4 h -0.820220 2.076891 -1.736294 -0.003930 -0.001376 0.000856 + 5 h -0.820220 2.076891 1.736294 -0.003930 -0.001376 -0.000856 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -113.69331051 4.2D-06 0.03185 0.01232 0.03363 0.09360 5.4 +@ 5 -113.69331061 4.4D-06 0.03185 0.01232 0.03363 0.09360 2.0 @@ -1300,16 +1347,16 @@ task scf saddle Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.37112 0.03185 + 1 Stretch 1 3 1.37111 0.03185 2 Stretch 1 2 1.45871 0.00025 3 Stretch 1 4 1.07247 0.00006 4 Stretch 1 5 1.07247 0.00006 - 5 Bend 2 1 3 55.85427 -0.02054 - 6 Bend 2 1 4 115.39168 -0.00278 - 7 Bend 2 1 5 115.39168 -0.00278 - 8 Bend 3 1 4 118.54856 0.00570 - 9 Bend 3 1 5 118.54856 0.00570 - 10 Bend 4 1 5 117.90096 0.00107 + 5 Bend 2 1 3 55.85419 -0.02054 + 6 Bend 2 1 4 115.39173 -0.00278 + 7 Bend 2 1 5 115.39173 -0.00278 + 8 Bend 3 1 4 118.54853 0.00570 + 9 Bend 3 1 5 118.54853 0.00570 + 10 Bend 4 1 5 117.90098 0.00107 Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 @@ -1324,21 +1371,29 @@ task scf saddle Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.37112 -0.32013 + 1 Stretch 1 3 1.37111 -0.32014 2 Stretch 1 2 1.45871 0.08288 3 Stretch 1 4 1.07247 0.00590 4 Stretch 1 5 1.07247 0.00590 - 5 Bend 2 1 3 55.85427 0.90668 - 6 Bend 2 1 4 115.39168 -0.08345 - 7 Bend 2 1 5 115.39168 -0.08345 - 8 Bend 3 1 4 118.54856 0.02548 - 9 Bend 3 1 5 118.54856 0.02548 - 10 Bend 4 1 5 117.90096 -0.23083 + 5 Bend 2 1 3 55.85419 0.90668 + 6 Bend 2 1 4 115.39173 -0.08345 + 7 Bend 2 1 5 115.39173 -0.08345 + 8 Bend 3 1 4 118.54853 0.02549 + 9 Bend 3 1 5 118.54853 0.02549 + 10 Bend 4 1 5 117.90098 -0.23083 Restricting large step in mode 1 eval=-1.8D-01 step=-1.5D-01 new=-1.0D-01 Restricting large step in mode 6 eval= 1.4D-01 step=-1.9D-01 new=-1.0D-01 Search mode= 1 eval=-1.8D-01 grad=-2.8D-02 step=-1.0D-01 Restricting overall step due to large component. alpha= 0.87 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 6 @@ -1352,11 +1407,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 -0.07792154 0.68159314 0.00000000 - 2 o 8.0000 0.14601820 -0.75220204 0.00000000 - 3 h 1.0000 1.10317211 0.04546718 0.00000000 - 4 h 1.0000 -0.42496499 1.09881182 -0.92421516 - 5 h 1.0000 -0.42496499 1.09881182 0.92421516 + 1 c 6.0000 -0.07792312 0.68159250 0.00000000 + 2 o 8.0000 0.14601930 -0.75220171 0.00000000 + 3 h 1.0000 1.10316875 0.04546832 0.00000000 + 4 h 1.0000 -0.42496307 1.09881140 -0.92421631 + 5 h 1.0000 -0.42496307 1.09881140 0.92421631 Atomic Mass ----------- @@ -1366,13 +1421,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.9344403377 + Effective nuclear repulsion energy (a.u.) 33.9344605740 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.8025311786 0.5953266894 0.0000000000 + 1.8025308294 0.5953249878 0.0000000000 Symmetry information -------------------- @@ -1401,32 +1456,32 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + input vectors = ./sadsmall.movecs + output vectors = ./sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 5.5s + Forming initial guess at 2.0s - Starting SCF solution at 5.5s + Starting SCF solution at 2.0s Final UHF results ------------------ - Total SCF energy = -113.693413071183 - One electron energy = -222.389903307863 - Two electron energy = 74.762049898983 - Nuclear repulsion energy = 33.934440337696 + Total SCF energy = -113.693413047454 + One electron energy = -222.389941006908 + Two electron energy = 74.762067385501 + Nuclear repulsion energy = 33.934460573953 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8321 - Time for solution = 0.1s + Time for solution = 0.2s NWChem Gradients Module @@ -1438,16 +1493,17 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c -0.147250 1.288024 0.000000 -0.006017 0.014772 0.000000 - 2 o 0.275934 -1.421456 0.000000 0.003384 -0.002317 0.000000 - 3 h 2.084693 0.085921 0.000000 0.006680 -0.009550 0.000000 - 4 h -0.803067 2.076453 -1.746513 -0.002024 -0.001453 0.000197 - 5 h -0.803067 2.076453 1.746513 -0.002024 -0.001453 -0.000197 + 1 c -0.147253 1.288023 0.000000 -0.006017 0.014772 0.000000 + 2 o 0.275936 -1.421455 0.000000 0.003385 -0.002317 0.000000 + 3 h 2.084687 0.085923 0.000000 0.006680 -0.009550 0.000000 + 4 h -0.803064 2.076452 -1.746516 -0.002024 -0.001453 0.000197 + 5 h -0.803064 2.076452 1.746516 -0.002024 -0.001453 -0.000197 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -113.69341307 -1.0D-04 0.01041 0.00424 0.03137 0.08898 6.1 +@ 6 -113.69341305 -1.0D-04 0.01041 0.00424 0.03137 0.08898 2.3 @@ -1459,16 +1515,16 @@ task scf saddle Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.34151 0.01041 + 1 Stretch 1 3 1.34150 0.01041 2 Stretch 1 2 1.45118 0.00281 3 Stretch 1 4 1.07177 -0.00008 4 Stretch 1 5 1.07177 -0.00008 - 5 Bend 2 1 3 52.81639 -0.00579 - 6 Bend 2 1 4 115.75898 -0.00252 - 7 Bend 2 1 5 115.75898 -0.00252 - 8 Bend 3 1 4 118.01340 0.00290 - 9 Bend 3 1 5 118.01340 0.00290 - 10 Bend 4 1 5 119.15809 0.00028 + 5 Bend 2 1 3 52.81631 -0.00579 + 6 Bend 2 1 4 115.75900 -0.00252 + 7 Bend 2 1 5 115.75900 -0.00252 + 8 Bend 3 1 4 118.01321 0.00290 + 9 Bend 3 1 5 118.01321 0.00290 + 10 Bend 4 1 5 119.15834 0.00028 Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 @@ -1483,18 +1539,26 @@ task scf saddle Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.34151 -0.31418 + 1 Stretch 1 3 1.34150 -0.31419 2 Stretch 1 2 1.45118 0.10844 3 Stretch 1 4 1.07177 0.00432 4 Stretch 1 5 1.07177 0.00432 - 5 Bend 2 1 3 52.81639 0.90966 - 6 Bend 2 1 4 115.75898 -0.07912 - 7 Bend 2 1 5 115.75898 -0.07912 - 8 Bend 3 1 4 118.01340 0.02950 - 9 Bend 3 1 5 118.01340 0.02950 - 10 Bend 4 1 5 119.15809 -0.21851 + 5 Bend 2 1 3 52.81631 0.90966 + 6 Bend 2 1 4 115.75900 -0.07912 + 7 Bend 2 1 5 115.75900 -0.07912 + 8 Bend 3 1 4 118.01321 0.02951 + 9 Bend 3 1 5 118.01321 0.02951 + 10 Bend 4 1 5 119.15834 -0.21852 Search mode= 1 eval=-2.3D-01 grad=-7.7D-03 step=-3.3D-02 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 7 @@ -1508,11 +1572,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 -0.08933667 0.67075638 0.00000000 - 2 o 8.0000 0.16319131 -0.74767906 0.00000000 - 3 h 1.0000 1.07963321 0.04477962 0.00000000 - 4 h 1.0000 -0.41607453 1.10231249 -0.92481235 - 5 h 1.0000 -0.41607453 1.10231249 0.92481235 + 1 c 6.0000 -0.08933834 0.67075643 0.00000000 + 2 o 8.0000 0.16319167 -0.74767892 0.00000000 + 3 h 1.0000 1.07963225 0.04477990 0.00000000 + 4 h 1.0000 -0.41607339 1.10231225 -0.92481340 + 5 h 1.0000 -0.41607339 1.10231225 0.92481340 Atomic Mass ----------- @@ -1522,13 +1586,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.1886479631 + Effective nuclear repulsion energy (a.u.) 34.1886468352 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.9218411184 0.5527644995 0.0000000000 + 1.9218301330 0.5527668988 0.0000000000 Symmetry information -------------------- @@ -1557,32 +1621,32 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + input vectors = ./sadsmall.movecs + output vectors = ./sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 6.1s + Forming initial guess at 2.3s - Starting SCF solution at 6.1s + Starting SCF solution at 2.3s Final UHF results ------------------ - Total SCF energy = -113.693635151307 - One electron energy = -222.862137152894 - Two electron energy = 74.979854038440 - Nuclear repulsion energy = 34.188647963147 + Total SCF energy = -113.693635036622 + One electron energy = -222.862135349789 + Two electron energy = 74.979853477962 + Nuclear repulsion energy = 34.188646835205 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8229 - Time for solution = 0.1s + Time for solution = 0.2s NWChem Gradients Module @@ -1594,16 +1658,17 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c -0.168822 1.267546 0.000000 0.001019 0.001563 0.000000 - 2 o 0.308387 -1.412909 0.000000 0.001275 -0.000125 0.000000 - 3 h 2.040211 0.084621 0.000000 -0.001121 -0.001371 0.000000 - 4 h -0.786267 2.083069 -1.747642 -0.000586 -0.000033 0.000302 - 5 h -0.786267 2.083069 1.747642 -0.000586 -0.000033 -0.000302 + 1 c -0.168825 1.267546 0.000000 0.001019 0.001563 0.000000 + 2 o 0.308388 -1.412908 0.000000 0.001275 -0.000126 0.000000 + 3 h 2.040209 0.084622 0.000000 -0.001121 -0.001371 0.000000 + 4 h -0.786265 2.083068 -1.747644 -0.000586 -0.000033 0.000302 + 5 h -0.786265 2.083068 1.747644 -0.000586 -0.000033 -0.000302 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -113.69363515 -2.2D-04 0.00193 0.00073 0.01743 0.04419 6.7 +@ 7 -113.69363504 -2.2D-04 0.00193 0.00073 0.01743 0.04419 2.6 @@ -1619,12 +1684,12 @@ task scf saddle 2 Stretch 1 2 1.44074 0.00035 3 Stretch 1 4 1.07158 -0.00010 4 Stretch 1 5 1.07158 -0.00010 - 5 Bend 2 1 3 51.73644 -0.00193 - 6 Bend 2 1 4 116.73982 -0.00031 - 7 Bend 2 1 5 116.73982 -0.00031 - 8 Bend 3 1 4 117.31722 0.00078 - 9 Bend 3 1 5 117.31722 0.00078 - 10 Bend 4 1 5 119.31908 -0.00004 + 5 Bend 2 1 3 51.73639 -0.00193 + 6 Bend 2 1 4 116.73979 -0.00031 + 7 Bend 2 1 5 116.73979 -0.00031 + 8 Bend 3 1 4 117.31706 0.00078 + 9 Bend 3 1 5 117.31706 0.00078 + 10 Bend 4 1 5 119.31931 -0.00004 Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 @@ -1639,18 +1704,26 @@ task scf saddle Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.32602 -0.34874 - 2 Stretch 1 2 1.44074 0.10493 + 1 Stretch 1 3 1.32602 -0.34875 + 2 Stretch 1 2 1.44074 0.10494 3 Stretch 1 4 1.07158 0.00327 4 Stretch 1 5 1.07158 0.00327 - 5 Bend 2 1 3 51.73644 0.89890 - 6 Bend 2 1 4 116.73982 -0.05780 - 7 Bend 2 1 5 116.73982 -0.05780 - 8 Bend 3 1 4 117.31722 0.02919 - 9 Bend 3 1 5 117.31722 0.02919 - 10 Bend 4 1 5 119.31908 -0.22569 + 5 Bend 2 1 3 51.73639 0.89890 + 6 Bend 2 1 4 116.73979 -0.05781 + 7 Bend 2 1 5 116.73979 -0.05781 + 8 Bend 3 1 4 117.31706 0.02921 + 9 Bend 3 1 5 117.31706 0.02921 + 10 Bend 4 1 5 119.31931 -0.22569 Search mode= 1 eval=-2.2D-01 grad=-1.5D-03 step=-6.8D-03 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 8 @@ -1664,11 +1737,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 -0.09571187 0.66776521 0.00000000 - 2 o 8.0000 0.16353784 -0.74743781 0.00000000 - 3 h 1.0000 1.08155894 0.04538889 0.00000000 - 4 h 1.0000 -0.41402306 1.10338281 -0.92597705 - 5 h 1.0000 -0.41402306 1.10338281 0.92597705 + 1 c 6.0000 -0.09571212 0.66776547 0.00000000 + 2 o 8.0000 0.16353738 -0.74743767 0.00000000 + 3 h 1.0000 1.08155882 0.04538914 0.00000000 + 4 h 1.0000 -0.41402264 1.10338249 -0.92597755 + 5 h 1.0000 -0.41402264 1.10338249 0.92597755 Atomic Mass ----------- @@ -1678,13 +1751,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.1961751526 + Effective nuclear repulsion energy (a.u.) 34.1961737306 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.8661881505 0.5276933289 0.0000000000 + 1.8661796615 0.5276976632 0.0000000000 Symmetry information -------------------- @@ -1713,32 +1786,32 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + input vectors = ./sadsmall.movecs + output vectors = ./sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 6.7s + Forming initial guess at 2.6s - Starting SCF solution at 6.7s + Starting SCF solution at 2.6s Final UHF results ------------------ - Total SCF energy = -113.693646997692 - One electron energy = -222.879775495833 - Two electron energy = 74.989953345533 - Nuclear repulsion energy = 34.196175152608 + Total SCF energy = -113.693646878605 + One electron energy = -222.879772953427 + Two electron energy = 74.989952344204 + Nuclear repulsion energy = 34.196173730618 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8240 - Time for solution = 0.1s + Time for solution = 0.2s NWChem Gradients Module @@ -1750,16 +1823,17 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c -0.180869 1.261893 0.000000 -0.000300 -0.000393 0.000000 - 2 o 0.309042 -1.412453 0.000000 -0.000116 -0.000287 0.000000 + 1 c -0.180870 1.261894 0.000000 -0.000301 -0.000393 0.000000 + 2 o 0.309041 -1.412452 0.000000 -0.000116 -0.000287 0.000000 3 h 2.043850 0.085773 0.000000 0.000458 0.000102 0.000000 - 4 h -0.782390 2.085091 -1.749843 -0.000021 0.000289 0.000069 - 5 h -0.782390 2.085091 1.749843 -0.000021 0.000289 -0.000069 + 4 h -0.782389 2.085091 -1.749844 -0.000021 0.000289 0.000068 + 5 h -0.782389 2.085091 1.749844 -0.000021 0.000289 -0.000068 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -113.69364700 -1.2D-05 0.00036 0.00022 0.00400 0.01203 7.2 +@ 8 -113.69364688 -1.2D-05 0.00036 0.00022 0.00400 0.01202 2.8 ok ok @@ -1775,12 +1849,12 @@ task scf saddle 2 Stretch 1 2 1.43875 0.00026 3 Stretch 1 4 1.07169 0.00006 4 Stretch 1 5 1.07169 0.00006 - 5 Bend 2 1 3 51.75551 0.00034 - 6 Bend 2 1 4 116.95843 0.00021 - 7 Bend 2 1 5 116.95843 0.00021 - 8 Bend 3 1 4 116.90789 -0.00013 - 9 Bend 3 1 5 116.90789 -0.00013 - 10 Bend 4 1 5 119.54537 -0.00019 + 5 Bend 2 1 3 51.75552 0.00034 + 6 Bend 2 1 4 116.95839 0.00021 + 7 Bend 2 1 5 116.95839 0.00021 + 8 Bend 3 1 4 116.90783 -0.00013 + 9 Bend 3 1 5 116.90783 -0.00013 + 10 Bend 4 1 5 119.54548 -0.00019 Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 @@ -1796,17 +1870,25 @@ task scf saddle Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.33166 -0.34818 - 2 Stretch 1 2 1.43875 0.11378 + 2 Stretch 1 2 1.43875 0.11379 3 Stretch 1 4 1.07169 0.00433 4 Stretch 1 5 1.07169 0.00433 - 5 Bend 2 1 3 51.75551 0.89321 - 6 Bend 2 1 4 116.95843 -0.05755 - 7 Bend 2 1 5 116.95843 -0.05755 - 8 Bend 3 1 4 116.90789 0.04611 - 9 Bend 3 1 5 116.90789 0.04611 - 10 Bend 4 1 5 119.54537 -0.23893 + 5 Bend 2 1 3 51.75552 0.89321 + 6 Bend 2 1 4 116.95839 -0.05756 + 7 Bend 2 1 5 116.95839 -0.05756 + 8 Bend 3 1 4 116.90783 0.04612 + 9 Bend 3 1 5 116.90783 0.04612 + 10 Bend 4 1 5 119.54548 -0.23892 Search mode= 1 eval=-2.2D-01 grad= 2.2D-04 step= 9.9D-04 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 9 @@ -1820,11 +1902,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 -0.09444424 0.66854585 0.00000000 - 2 o 8.0000 0.16318888 -0.74676050 0.00000000 - 3 h 1.0000 1.08082618 0.04554218 0.00000000 - 4 h 1.0000 -0.41411601 1.10257720 -0.92616738 - 5 h 1.0000 -0.41411601 1.10257720 0.92616738 + 1 c 6.0000 -0.09444458 0.66854600 0.00000000 + 2 o 8.0000 0.16318885 -0.74676040 0.00000000 + 3 h 1.0000 1.08082592 0.04554205 0.00000000 + 4 h 1.0000 -0.41411570 1.10257713 -0.92616774 + 5 h 1.0000 -0.41411570 1.10257713 0.92616774 Atomic Mass ----------- @@ -1834,13 +1916,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.2058471885 + Effective nuclear repulsion energy (a.u.) 34.2058465136 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.8735494725 0.5440287673 0.0000000000 + 1.8735458498 0.5440315782 0.0000000000 Symmetry information -------------------- @@ -1869,26 +1951,26 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + input vectors = ./sadsmall.movecs + output vectors = ./sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 7.3s + Forming initial guess at 2.9s - Starting SCF solution at 7.3s + Starting SCF solution at 2.9s Final UHF results ------------------ - Total SCF energy = -113.693648659652 - One electron energy = -222.898117999688 - Two electron energy = 74.998622151586 - Nuclear repulsion energy = 34.205847188450 + Total SCF energy = -113.693648539113 + One electron energy = -222.898116463028 + Two electron energy = 74.998621410363 + Nuclear repulsion energy = 34.205846513552 Sz = 0.5000 Sz(Sz+1) = 0.7500 @@ -1906,16 +1988,17 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c -0.178474 1.263368 0.000000 0.000024 -0.000146 0.000000 + 1 c -0.178474 1.263369 0.000000 0.000024 -0.000146 0.000000 2 o 0.308382 -1.411173 0.000000 0.000074 0.000212 0.000000 3 h 2.042465 0.086062 0.000000 0.000037 -0.000175 0.000000 - 4 h -0.782566 2.083569 -1.750203 -0.000067 0.000055 0.000044 - 5 h -0.782566 2.083569 1.750203 -0.000067 0.000055 -0.000044 + 4 h -0.782565 2.083569 -1.750203 -0.000067 0.000055 0.000044 + 5 h -0.782565 2.083569 1.750203 -0.000067 0.000055 -0.000044 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -113.69364866 -1.7D-06 0.00020 0.00009 0.00106 0.00240 7.7 +@ 9 -113.69364854 -1.7D-06 0.00020 0.00009 0.00106 0.00240 3.1 ok ok ok @@ -1931,12 +2014,12 @@ task scf saddle 2 Stretch 1 2 1.43856 -0.00020 3 Stretch 1 4 1.07162 0.00000 4 Stretch 1 5 1.07162 0.00000 - 5 Bend 2 1 3 51.75542 -0.00015 - 6 Bend 2 1 4 116.86574 0.00001 - 7 Bend 2 1 5 116.86574 0.00001 - 8 Bend 3 1 4 116.95329 0.00006 - 9 Bend 3 1 5 116.95329 0.00006 - 10 Bend 4 1 5 119.59943 -0.00004 + 5 Bend 2 1 3 51.75540 -0.00015 + 6 Bend 2 1 4 116.86572 0.00001 + 7 Bend 2 1 5 116.86572 0.00001 + 8 Bend 3 1 4 116.95325 0.00006 + 9 Bend 3 1 5 116.95325 0.00006 + 10 Bend 4 1 5 119.59950 -0.00004 Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 @@ -1951,18 +2034,21 @@ task scf saddle Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.33019 -0.38206 + 1 Stretch 1 3 1.33019 -0.38203 2 Stretch 1 2 1.43856 0.12471 - 3 Stretch 1 4 1.07162 0.00297 - 4 Stretch 1 5 1.07162 0.00297 - 5 Bend 2 1 3 51.75542 0.87753 - 6 Bend 2 1 4 116.86574 -0.11032 - 7 Bend 2 1 5 116.86574 -0.11032 - 8 Bend 3 1 4 116.95329 0.06043 - 9 Bend 3 1 5 116.95329 0.06043 - 10 Bend 4 1 5 119.59943 -0.19171 + 3 Stretch 1 4 1.07162 0.00298 + 4 Stretch 1 5 1.07162 0.00298 + 5 Bend 2 1 3 51.75540 0.87754 + 6 Bend 2 1 4 116.86572 -0.11028 + 7 Bend 2 1 5 116.86572 -0.11028 + 8 Bend 3 1 4 116.95325 0.06045 + 9 Bend 3 1 5 116.95325 0.06045 + 10 Bend 4 1 5 119.59950 -0.19178 Search mode= 1 eval=-2.4D-01 grad=-1.9D-04 step=-8.0D-04 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 10 @@ -1976,11 +2062,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 -0.09466377 0.66868922 0.00000000 - 2 o 8.0000 0.16331977 -0.74675620 0.00000000 - 3 h 1.0000 1.08060988 0.04556461 0.00000000 - 4 h 1.0000 -0.41396354 1.10249214 -0.92638809 - 5 h 1.0000 -0.41396354 1.10249214 0.92638809 + 1 c 6.0000 -0.09466382 0.66868921 0.00000000 + 2 o 8.0000 0.16331961 -0.74675626 0.00000000 + 3 h 1.0000 1.08060989 0.04556447 0.00000000 + 4 h 1.0000 -0.41396344 1.10249225 -0.92638816 + 5 h 1.0000 -0.41396344 1.10249225 0.92638816 Atomic Mass ----------- @@ -1990,13 +2076,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.2040488530 + Effective nuclear repulsion energy (a.u.) 34.2040474549 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.8732066394 0.5454403843 0.0000000000 + 1.8732040309 0.5454394126 0.0000000000 Symmetry information -------------------- @@ -2025,26 +2111,26 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + input vectors = ./sadsmall.movecs + output vectors = ./sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 7.7s + Forming initial guess at 3.1s - Starting SCF solution at 7.7s + Starting SCF solution at 3.1s Final UHF results ------------------ - Total SCF energy = -113.693648756114 - One electron energy = -222.894756201769 - Two electron energy = 74.997058592675 - Nuclear repulsion energy = 34.204048852980 + Total SCF energy = -113.693648635339 + One electron energy = -222.894753134231 + Two electron energy = 74.997057044016 + Nuclear repulsion energy = 34.204047454876 Sz = 0.5000 Sz(Sz+1) = 0.7500 @@ -2063,15 +2149,16 @@ task scf saddle atom coordinates gradient x y z x y z 1 c -0.178889 1.263639 0.000000 0.000034 -0.000034 0.000000 - 2 o 0.308630 -1.411165 0.000000 0.000023 0.000046 0.000000 - 3 h 2.042057 0.086105 0.000000 0.000004 -0.000051 0.000000 - 4 h -0.782278 2.083408 -1.750620 -0.000030 0.000019 0.000007 - 5 h -0.782278 2.083408 1.750620 -0.000030 0.000019 -0.000007 + 2 o 0.308629 -1.411165 0.000000 0.000023 0.000046 0.000000 + 3 h 2.042057 0.086104 0.000000 0.000004 -0.000051 0.000000 + 4 h -0.782277 2.083408 -1.750620 -0.000030 0.000019 0.000007 + 5 h -0.782277 2.083408 1.750620 -0.000030 0.000019 -0.000007 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -113.69364876 -9.6D-08 0.00005 0.00003 0.00026 0.00042 8.1 +@ 10 -113.69364864 -9.6D-08 0.00005 0.00003 0.00026 0.00042 3.2 ok ok ok ok @@ -2088,8 +2175,8 @@ task scf saddle 3 Stretch 1 4 1.07160 0.00001 4 Stretch 1 5 1.07160 0.00001 5 Bend 2 1 3 51.73815 -0.00005 - 6 Bend 2 1 4 116.85177 0.00000 - 7 Bend 2 1 5 116.85177 0.00000 + 6 Bend 2 1 4 116.85177 -0.00000 + 7 Bend 2 1 5 116.85177 -0.00000 8 Bend 3 1 4 116.92861 0.00003 9 Bend 3 1 5 116.92861 0.00003 10 Bend 4 1 5 119.64869 -0.00001 @@ -2102,7 +2189,7 @@ task scf saddle Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -113.69364876 -9.6D-08 0.00005 0.00003 0.00026 0.00042 8.1 +@ 10 -113.69364864 -9.6D-08 0.00005 0.00003 0.00026 0.00042 3.2 ok ok ok ok @@ -2119,8 +2206,8 @@ task scf saddle 3 Stretch 1 4 1.07160 0.00001 4 Stretch 1 5 1.07160 0.00001 5 Bend 2 1 3 51.73815 -0.00005 - 6 Bend 2 1 4 116.85177 0.00000 - 7 Bend 2 1 5 116.85177 0.00000 + 6 Bend 2 1 4 116.85177 -0.00000 + 7 Bend 2 1 5 116.85177 -0.00000 8 Bend 3 1 4 116.92861 0.00003 9 Bend 3 1 5 116.92861 0.00003 10 Bend 4 1 5 119.64869 -0.00001 @@ -2134,11 +2221,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 -0.09466377 0.66868922 0.00000000 - 2 o 8.0000 0.16331977 -0.74675620 0.00000000 - 3 h 1.0000 1.08060988 0.04556461 0.00000000 - 4 h 1.0000 -0.41396354 1.10249214 -0.92638809 - 5 h 1.0000 -0.41396354 1.10249214 0.92638809 + 1 c 6.0000 -0.09466382 0.66868921 0.00000000 + 2 o 8.0000 0.16331961 -0.74675626 0.00000000 + 3 h 1.0000 1.08060989 0.04556447 0.00000000 + 4 h 1.0000 -0.41396344 1.10249225 -0.92638816 + 5 h 1.0000 -0.41396344 1.10249225 0.92638816 Atomic Mass ----------- @@ -2148,13 +2235,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.2040488530 + Effective nuclear repulsion energy (a.u.) 34.2040474549 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.8732066394 0.5454403843 0.0000000000 + 1.8732040309 0.5454394126 0.0000000000 Symmetry information -------------------- @@ -2221,22 +2308,12 @@ task scf saddle - Task times cpu: 2.3s wall: 7.1s + Task times cpu: 3.2s wall: 3.2s Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 8386 8386 7.56e+04 9730 2.38e+04 1115 0 6388 -number of processes/call 1.15e+00 1.42e+00 1.31e+00 1.70e+00 0.00e+00 -bytes total: 2.83e+07 1.41e+07 8.41e+06 2.19e+05 0.00e+00 5.11e+04 -bytes remote: 7.05e+06 1.91e+06 4.29e+06 -2.38e+05 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 57032 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2247,9 +2324,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 20 33 current total bytes 0 0 - maximum total bytes 1059512 22510080 - maximum total K-bytes 1060 22511 - maximum total M-bytes 2 23 + maximum total bytes 80136 22510296 + maximum total K-bytes 81 22511 + maximum total M-bytes 1 23 NWChem Input Module @@ -2258,37 +2335,57 @@ MA usage statistics: - CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, - P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, - R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, - V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, - L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, - L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, - K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, - B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, - G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, - Z.Zhang. + 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 - Total times cpu: 2.3s wall: 8.1s + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 3.3s wall: 3.3s diff --git a/src/NWints/api/int_1estv.F b/src/NWints/api/int_1estv.F index 9228a14f0c..ac0213c833 100644 --- a/src/NWints/api/int_1estv.F +++ b/src/NWints/api/int_1estv.F @@ -978,7 +978,6 @@ c onw1e_ok = cando_nw_1e(i_basis,ish,0) & .and. cando_nw_1e(j_basis,jsh,0) c - !write(*,*) " *** int_1eefc ",ohnd_ok,onw_ok,onw1e_ok if (orel) then call rel_onel ( @@ -1343,7 +1342,6 @@ c onw1e_ok = cando_nw_1e(i_basis,ish,0) & .and. cando_nw_1e(j_basis,jsh,0) - write(*,*) " *** int_1eefc1",ohnd_ok, onw_ok, onw1e_ok c c get external charges here (MV) c ------------------------------ diff --git a/src/ddscf/rohf_fock.F b/src/ddscf/rohf_fock.F index 56be43ddff..5fc04e05b7 100644 --- a/src/ddscf/rohf_fock.F +++ b/src/ddscf/rohf_fock.F @@ -19,6 +19,7 @@ #include "zora.fh" #include "crohf.fh" #include "frozemb.fh" +#include "inp.fh" c c Build fock matrices and energies for ROHF wavefunction c @@ -67,7 +68,7 @@ c c JEM DIM/QM integer g_vdim logical ldimqm - logical noskew_uhf + character*32 theory c c Initialise c @@ -148,12 +149,14 @@ c One-electron integrals and energies c call ga_zero(g_hcore) call int_1e_ga(basis, basis, g_hcore, 'kinetic', oskel) ! kinetic + if (.not. rtdb_cget(rtdb, 'task:theory', 1, theory)) + $ call errquit('rohf_fock: theory not specified',555, + & INPUT_ERR) if (do_zora .and. .not. (do_NonRel)) then -c is rohf() called from cphf_solve2 (say from hnd_hyperfine_zora)? -c hack: use 'cphf:skew' to check this condition - if (.not. rtdb_get(rtdb, 'cphf:skew', mt_log, 1, - $ noskew_uhf)) then - call errquit('ZORA not available yet for SCF ',0,CAPMIS_ERR) + if (theory(1:inp_strlen(theory)).ne.'dft') then + if (ga_nodeid().eq.0) write(luout,*)' theory is ', + T theory(1:inp_strlen(theory)),'!' + call errquit('ZORA available only for DFT ',0,CAPMIS_ERR) endif call ga_dadd(1.d0,g_hcore,1.d0,g_zora_Kinetic(1),g_hcore) ! zora kinetic endif diff --git a/src/ddscf/uhf.F b/src/ddscf/uhf.F index 5ff07d6b89..c9700372c8 100644 --- a/src/ddscf/uhf.F +++ b/src/ddscf/uhf.F @@ -652,6 +652,8 @@ c #include "zora.fh" #include "frozemb.fh" #include "cosmo.fh" +#include "inp.fh" +#include "stdio.fh" c c $Id$ c @@ -1042,11 +1044,13 @@ c call ga_zero(g_hcore) c call int_1e_ga(basis, basis, g_a_hcore, 'kinetic', oskel) ! kinetic if (do_zora .and. .not.(do_NonRel)) then -c is uhf() called from cphf_solve2 (say from hnd_hyperfine_zora)? -c hack: use 'cphf:skew' to check this condition - if (.not. rtdb_get(rtdb, 'cphf:skew', mt_log, 1, - $ noskew_uhf)) then - call errquit('ZORA not available yet for SCF ',0,CAPMIS_ERR) + if (.not. rtdb_cget(rtdb, 'task:theory', 1, theory)) + $ call errquit('uhf: theory not specified',555, + & INPUT_ERR) + if (theory(1:inp_strlen(theory)).ne.'dft') then + if (ga_nodeid().eq.0) write(luout,*)' theory is ', + T theory(1:inp_strlen(theory)),'!' + call errquit('ZORA available only for DFT ',0,CAPMIS_ERR) endif call ga_dadd(1.d0,g_a_hcore,1.d0,g_zora_Kinetic(1),g_a_hcore) ! zora kinetic endif diff --git a/src/optim/mepgs/mepgs_drv.F b/src/optim/mepgs/mepgs_drv.F index 8cd5e12b5f..aa6ec41313 100644 --- a/src/optim/mepgs/mepgs_drv.F +++ b/src/optim/mepgs/mepgs_drv.F @@ -982,6 +982,7 @@ c stpang = mepgs_cosang(abvec, bcvec, .true.) c grms = 0d0 +c ogrms = 0d0 srms = 0d0 gmax = 0d0 smax = 0d0 diff --git a/src/util/util_gpu_affinity.F b/src/util/util_gpu_affinity.F index 3efea0b2d3..63763868ec 100644 --- a/src/util/util_gpu_affinity.F +++ b/src/util/util_gpu_affinity.F @@ -21,7 +21,7 @@ ! user prescribes how many to use call util_getenv('NWCHEM_OPENACC_USE_NGPUS',char_use_ngpus) if (me.eq.0) then - print*,'CU NWCHEM_OPENACC_USE_NGPUS=',trim(char_use_ngpus) + write(6,701) 'CU NWCHEM_OPENACC_USE_NGPUS=',trim(char_use_ngpus) endif if (len(trim(char_use_ngpus)).gt.0) then read(char_use_ngpus,'(i255)') use_ngpus @@ -48,6 +48,7 @@ write(6,700) 'ga_nodeid',me write(6,700) 'my_gpu ',my_gpu 700 format('CU ',a12,'=',i5) + 701 format('CU ',a30,'=',a10) endif err = cudaSetDevice(my_gpu) if (err.ne.0) call errquit('cudaSetDevice',my_gpu,UNKNOWN_ERR) diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index e2e5447802..b5aa87e72c 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -113,7 +113,8 @@ if [[ "$DISTR" == "fedora" ]] || [[ "$DISTR" == "centos" ]]; then fi if [[ "$BLAS_ENV" == "internal" ]]; then export USE_INTERNALBLAS=1 - export BLAS_SIZE=8 + export BLAS_SIZE=4 + export USE_64TO32=y export SCALAPACK_ENV="off" elif [[ "$BLAS_ENV" == "build_openblas" ]]; then export BUILD_OPENBLAS="y" diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 8a8e61aede..8c7b9084c0 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -142,6 +142,7 @@ fi cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_smear cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2p_wb97 cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_pyridine + cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs au2-sarc-zora-mp if [[ ! -z "$USE_LIBXC" ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+ fi