diff --git a/QA/tests/tddftgrad_pyridine_opt/tddftgrad_pyridine_opt.out b/QA/tests/tddftgrad_pyridine_opt/tddftgrad_pyridine_opt.out index 58e5789a13..50592eb042 100644 --- a/QA/tests/tddftgrad_pyridine_opt/tddftgrad_pyridine_opt.out +++ b/QA/tests/tddftgrad_pyridine_opt/tddftgrad_pyridine_opt.out @@ -1,5 +1,5 @@ - argument 1 = tddftgrad_pyridine_opt.nw - + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -29,6 +29,7 @@ basis spherical end driver + clear maxiter 100 end @@ -57,26 +58,26 @@ task tddft optimize - - - Northwest Computational Chemistry Package (NWChem) 6.5 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2014 + + Copyright (c) 1994-2019 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -92,20 +93,21 @@ task tddft optimize Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Wed Sep 3 06:22:19 2014 + hostname = g94.hpcs4.emsl.pnl.gov + program = /home/edo/cascade/git/nwchem.last/bin/LINUX64/nwchem + date = Fri Nov 1 11:22:46 2019 - compiled = Sat_Aug_30_06:49:11_2014 - source = /home/niri/nwchem/nwchem-6.5 - nwchem branch = 6.5 - nwchem revision = 26025 - ga revision = 10501 - input = tddftgrad_pyridine_opt.nw + compiled = Mon_Oct_28_12:54:07_2019 + source = /home/edo/cascade/git/nwchem.last + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-1110-g67f5237 + ga revision = 5.7.0 + use scalapack = T + input = /home/edo/cascade/git/nwchem.last/QA/tests/tddftgrad_pyridine_opt/tddftgrad_pyridine_opt.nw prefix = tddftgrad_pyridine_opt. - data base = ./tddftgrad_pyridine_opt.db + data base = /dev/shm/tddftgrad_pyridine_opt.db status = startup - nproc = 4 + nproc = 192 time left = -1s @@ -113,8 +115,8 @@ task tddft optimize Memory information ------------------ - heap = 13107194 doubles = 100.0 Mbytes - stack = 13107199 doubles = 100.0 Mbytes + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428793 doubles = 400.0 Mbytes verify = yes @@ -123,17 +125,17 @@ task tddft optimize Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /dev/shm + 0 scratch = /dev/shm + + + + NWChem Input Module ------------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G ------------------------------------------------------ @@ -142,18 +144,20 @@ task tddft optimize Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 0.00000000 0.00000000 1.41599295 @@ -167,14 +171,14 @@ task tddft optimize 9 H 1.0000 0.00000000 2.16719803 -1.19243296 10 H 1.0000 0.00000000 -2.16719803 -1.19243296 11 H 1.0000 0.00000000 0.00000000 -2.48042299 - + Atomic Mass ----------- - + N 14.003070 C 12.000000 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 205.2187467251 @@ -183,14 +187,14 @@ task tddft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.1249751007 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.34706 @@ -240,8 +244,8 @@ task tddft optimize 45 Torsion 8 3 5 9 0.00000 46 Torsion 9 5 6 11 0.00000 47 Torsion 10 4 6 11 0.00000 - - + + XYZ format geometry ------------------- 11 @@ -257,7 +261,7 @@ task tddft optimize H 0.00000000 2.16719803 -1.19243296 H 0.00000000 -2.16719803 -1.19243296 H 0.00000000 0.00000000 -2.48042299 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -307,9 +311,6 @@ task tddft optimize - library name resolved from: environment - library file name is: - Summary of "ao basis" -> "" (spherical) @@ -319,18 +320,22 @@ task tddft optimize * 6-31G on all atoms + + Deleted DRIVER restart files + tddft_input: filename not found; default name will be used - - + + NWChem Geometry Optimization ---------------------------- - - - - + + + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -354,7 +359,7 @@ task tddft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 @@ -366,23 +371,23 @@ task tddft optimize 36 37 38 39 40 41 42 43 44 45 46 47 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 0.00000000 0.00000000 1.41599295 @@ -396,14 +401,14 @@ task tddft optimize 9 H 1.0000 0.00000000 2.16719803 -1.19243296 10 H 1.0000 0.00000000 -2.16719803 -1.19243296 11 H 1.0000 0.00000000 0.00000000 -2.48042299 - + Atomic Mass ----------- - + N 14.003070 C 12.000000 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 205.2187467251 @@ -412,15 +417,15 @@ task tddft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.1249751007 - - + + NWChem DFT Module ----------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Basis "ao basis" -> "ao basis" (spherical) ----- N (Nitrogen) @@ -433,19 +438,19 @@ task tddft optimize 1 S 4.02343300E+01 0.232241 1 S 1.28202100E+01 0.469070 1 S 4.39043700E+00 0.360455 - + 2 S 1.16263580E+01 -0.114961 2 S 2.71628000E+00 -0.169118 2 S 7.72218000E-01 1.145852 - + 3 P 1.16263580E+01 0.067580 3 P 2.71628000E+00 0.323907 3 P 7.72218000E-01 0.740895 - + 4 S 2.12031300E-01 1.000000 - + 5 P 2.12031300E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients @@ -456,19 +461,19 @@ task tddft optimize 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -476,9 +481,9 @@ task tddft optimize 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -502,7 +507,7 @@ task tddft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -518,15 +523,15 @@ task tddft optimize This is a Direct SCF calculation. AO basis - number of functions: 64 number of shells: 40 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -540,13 +545,13 @@ task tddft optimize Grid pruning is: on Number of quadrature shells: 910 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -555,21 +560,21 @@ task tddft optimize dE on: start ASAP start dE off: 2 iters 500 iters 500 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - + Schwarz screening/accCoul: 1.00D-08 + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -245.08617168 - + Non-variational initial energy ------------------------------ @@ -578,82 +583,130 @@ task tddft optimize 2-e energy = 281.721569 HOMO = -0.278286 LUMO = -0.013520 + + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 - Time after variat. SCF: 0.6 - Time prior to 1st pass: 0.6 - - Grid_pts file = ./tddftgrad_pyridine_opt.gridpts.0 + Grid_pts file = /dev/shm/tddftgrad_pyridine_opt.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 120 Max. recs in file = 90585 + Max. records in memory = 4 Max. recs in file = 5277345 + Grid integrated density: 42.000000746876 + Requested integration accuracy: 0.10E-07 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.62 11623066 + Heap Space remaining (MW): 6.76 6757158 Stack Space remaining (MW): 13.11 13106548 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -245.9062832337 -4.51D+02 2.43D-02 8.65D-01 3.2 - d= 0,ls=0.0,diis 2 -245.8625978902 4.37D-02 1.96D-02 9.91D-01 5.3 - d= 0,ls=0.0,diis 3 -245.9293250605 -6.67D-02 8.47D-03 5.03D-01 7.6 - d= 0,ls=0.0,diis 4 -245.9827568623 -5.34D-02 3.40D-03 3.62D-02 9.8 - d= 0,ls=0.0,diis 5 -245.9871585244 -4.40D-03 1.25D-03 6.40D-03 12.1 + d= 0,ls=0.0,diis 1 -245.9062841619 -4.51D+02 2.43D-02 8.65D-01 3.0 + Grid integrated density: 42.000000443778 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -245.8626008149 4.37D-02 1.96D-02 9.91D-01 3.0 + d= 0,ls=0.0,diis 3 -245.9293249745 -6.67D-02 8.47D-03 5.03D-01 3.1 + d= 0,ls=0.0,diis 4 -245.9827568982 -5.34D-02 3.40D-03 3.62D-02 3.1 + d= 0,ls=0.0,diis 5 -245.9871585419 -4.40D-03 1.25D-03 6.40D-03 3.2 Resetting Diis - d= 0,ls=0.0,diis 6 -245.9881446625 -9.86D-04 3.11D-04 3.41D-04 14.4 - d= 0,ls=0.0,diis 7 -245.9881934867 -4.88D-05 1.22D-04 3.84D-06 16.6 - d= 0,ls=0.0,diis 8 -245.9881902197 3.27D-06 6.94D-05 2.75D-05 18.9 - d= 0,ls=0.0,diis 9 -245.9881942043 -3.98D-06 9.86D-06 2.86D-07 21.2 - d= 0,ls=0.0,diis 10 -245.9881942374 -3.32D-08 4.47D-06 7.49D-08 23.4 + d= 0,ls=0.0,diis 6 -245.9881446581 -9.86D-04 3.11D-04 3.41D-04 3.3 + d= 0,ls=0.0,diis 7 -245.9881934827 -4.88D-05 1.22D-04 3.84D-06 3.3 + d= 0,ls=0.0,diis 8 -245.9881902169 3.27D-06 6.94D-05 2.75D-05 3.4 + d= 0,ls=0.0,diis 9 -245.9881942001 -3.98D-06 9.86D-06 2.85D-07 3.4 + d= 0,ls=0.0,diis 10 -245.9881942333 -3.32D-08 4.47D-06 7.49D-08 3.5 - Total DFT energy = -245.988194237445 - One electron energy = -739.809293911694 - Coulomb energy = 322.188845020361 - Exchange-Corr. energy = -33.586492071174 + Total DFT energy = -245.988194233292 + One electron energy = -739.809293939886 + Coulomb energy = 322.188845054951 + Exchange-Corr. energy = -33.586492073419 Nuclear repulsion energy = 205.218746725062 - Numeric. integr. density = 42.000000195477 - - Total iterative time = 22.9s + Numeric. integr. density = 42.000000192444 + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 6 Occ=2.000000D+00 E=-9.797766D+00 - MO Center= 4.4D-13, 6.3D-05, -6.7D-01, r^2= 1.5D+00 + + Vector 1 Occ=2.000000D+00 E=-1.386552D+01 + MO Center= 7.1D-14, -1.9D-13, 1.4D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.702895 4 C s 37 -0.702932 5 C s - + 1 0.994560 1 N s 6 -0.047099 1 N s + 2 0.041205 1 N s + + Vector 2 Occ=2.000000D+00 E=-9.817674D+00 + MO Center= 7.2D-14, -4.4D-05, 7.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.702928 2 C s 19 -0.702901 3 C s + 11 0.031415 2 C s 20 -0.031414 3 C s + + Vector 3 Occ=2.000000D+00 E=-9.817660D+00 + MO Center= 1.0D-13, 4.4D-05, 7.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.702684 2 C s 19 0.702711 3 C s + 11 0.029743 2 C s 20 0.029744 3 C s + + Vector 4 Occ=2.000000D+00 E=-9.805746D+00 + MO Center= 7.3D-14, -2.8D-11, -1.4D+00, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.993907 6 C s 47 0.044334 6 C s + 51 -0.041712 6 C s + + Vector 5 Occ=2.000000D+00 E=-9.797772D+00 + MO Center= 4.6D-14, 5.5D-06, -6.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.702803 4 C s 37 0.702806 5 C s + 33 -0.035749 4 C s 42 -0.035749 5 C s + 29 0.031698 4 C s 38 0.031698 5 C s + 51 0.026346 6 C s + + Vector 6 Occ=2.000000D+00 E=-9.797766D+00 + MO Center= 4.2D-14, -5.5D-06, -6.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.702915 4 C s 37 -0.702912 5 C s + 29 0.031592 4 C s 38 -0.031591 5 C s + 33 -0.027089 4 C s 42 0.027089 5 C s + Vector 7 Occ=2.000000D+00 E=-8.696307D-01 - MO Center= -4.0D-10, -9.5D-10, 8.0D-01, r^2= 1.2D+00 + MO Center= -1.7D-11, -1.5D-09, 8.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.350735 1 N s 2 0.315111 1 N s 11 0.186937 2 C s 20 0.186937 3 C s - 1 -0.158303 1 N s - + 1 -0.158303 1 N s 5 -0.145519 1 N pz + 13 0.109993 2 C py 22 -0.109993 3 C py + 10 -0.098671 2 C s 19 -0.098671 3 C s + Vector 8 Occ=2.000000D+00 E=-7.326564D-01 - MO Center= 1.2D-09, -9.4D-09, -6.1D-01, r^2= 2.0D+00 + MO Center= 3.3D-10, 2.4D-09, -6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.282290 6 C s 6 -0.230386 1 N s 51 0.226787 6 C s 29 0.203532 4 C s 38 0.203532 5 C s 2 -0.183061 1 N s - + 46 -0.148984 6 C s 33 0.121304 4 C s + 42 0.121304 5 C s 28 -0.107096 4 C s + Vector 9 Occ=2.000000D+00 E=-6.929147D-01 - MO Center= 6.5D-10, 1.5D-08, 1.4D-01, r^2= 2.7D+00 + MO Center= -1.5D-11, -1.8D-09, 1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.239709 2 C s 20 -0.239709 3 C s 29 0.210934 4 C s 38 -0.210934 5 C s 15 0.181235 2 C s 24 -0.181235 3 C s - 4 -0.155652 1 N py - + 4 -0.155652 1 N py 33 0.149389 4 C s + 42 -0.149389 5 C s 10 -0.120467 2 C s + Vector 10 Occ=2.000000D+00 E=-5.725405D-01 - MO Center= -1.7D-10, -2.1D-09, 1.2D-01, r^2= 3.3D+00 + MO Center= -3.4D-11, -1.2D-09, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.274907 1 N py 49 -0.194894 6 C py @@ -661,69 +714,79 @@ task tddft optimize 11 -0.165862 2 C s 20 0.165862 3 C s 33 0.160228 4 C s 42 -0.160228 5 C s 14 -0.157854 2 C pz 23 0.157854 3 C pz - + Vector 11 Occ=2.000000D+00 E=-5.679780D-01 - MO Center= 5.5D-11, -5.4D-09, -3.3D-01, r^2= 3.3D+00 + MO Center= -1.1D-10, -5.6D-09, -3.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.232364 6 C s 6 0.175158 1 N s 32 -0.164069 4 C pz 41 -0.164069 5 C pz - 51 0.163124 6 C s - + 51 0.163124 6 C s 2 0.148883 1 N s + 15 -0.149414 2 C s 24 -0.149414 3 C s + 11 -0.140338 2 C s 20 -0.140338 3 C s + Vector 12 Occ=2.000000D+00 E=-4.806464D-01 - MO Center= 1.5D-09, -4.9D-09, -3.6D-01, r^2= 3.9D+00 + MO Center= 1.9D-10, 3.9D-10, -3.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.254565 6 C pz 31 0.170289 4 C py - 40 -0.170289 5 C py - - Vector 13 Occ=2.000000D+00 E=-4.392764D-01 - MO Center= 3.8D-11, -4.0D-09, -5.5D-02, r^2= 2.7D+00 + 40 -0.170289 5 C py 14 -0.143926 2 C pz + 23 -0.143926 3 C pz 13 0.143114 2 C py + 22 -0.143114 3 C py 63 -0.141090 11 H s + 54 0.116676 6 C pz 32 0.109443 4 C pz + + Vector 13 Occ=2.000000D+00 E=-4.392765D-01 + MO Center= 1.7D-11, 1.9D-09, -5.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.288448 1 N py 49 0.274745 6 C py 32 0.244523 4 C pz 41 -0.244523 5 C pz 14 -0.212321 2 C pz 23 0.212321 3 C pz 13 -0.180272 2 C py 22 -0.180272 3 C py - + 31 -0.112223 4 C py 40 -0.112223 5 C py + Vector 14 Occ=2.000000D+00 E=-4.179321D-01 - MO Center= 1.7D-11, -1.1D-08, -2.1D-01, r^2= 4.8D+00 + MO Center= 4.2D-11, -9.5D-09, -2.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -0.196760 4 C py 40 0.196760 5 C py 6 0.179012 1 N s 59 0.175854 9 H s 61 0.175854 10 H s 51 -0.168693 6 C s 13 0.154130 2 C py 22 -0.154130 3 C py - + 55 -0.141207 7 H s 57 -0.141207 8 H s + Vector 15 Occ=2.000000D+00 E=-3.885210D-01 - MO Center= 8.5D-11, 7.6D-09, -5.4D-03, r^2= 4.0D+00 + MO Center= 3.9D-11, 6.4D-10, -5.4D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.222843 4 C py 40 0.222843 5 C py 13 0.201281 2 C py 22 0.201281 3 C py 14 -0.192394 2 C pz 23 0.192394 3 C pz 32 0.173071 4 C pz 41 -0.173071 5 C pz - + 59 0.143371 9 H s 61 -0.143371 10 H s + Vector 16 Occ=2.000000D+00 E=-3.650999D-01 - MO Center= -1.1D-08, -6.2D-10, 3.3D-01, r^2= 2.6D+00 + MO Center= -1.5D-09, -1.3D-09, 3.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.304087 1 N px 12 0.243528 2 C px 21 0.243528 3 C px 30 0.190952 4 C px 39 0.190952 5 C px 48 0.180638 6 C px - 7 0.170743 1 N px - + 7 0.170743 1 N px 16 0.141170 2 C px + 25 0.141170 3 C px 52 0.104401 6 C px + Vector 17 Occ=2.000000D+00 E=-3.579685D-01 - MO Center= 1.0D-08, 9.3D-09, -8.2D-01, r^2= 3.3D+00 + MO Center= 1.3D-09, 5.5D-09, -8.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.377420 6 C pz 63 -0.244513 11 H s 64 -0.242494 11 H s 14 0.185634 2 C pz 23 0.185634 3 C pz 32 -0.183997 4 C pz 41 -0.183997 5 C pz 5 0.165675 1 N pz - + 33 0.133393 4 C s 42 0.133393 5 C s + Vector 18 Occ=2.000000D+00 E=-3.227559D-01 - MO Center= -3.3D-11, 7.9D-09, -4.7D-02, r^2= 4.2D+00 + MO Center= 9.6D-12, 1.1D-08, -4.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.289447 6 C py 31 -0.246378 4 C py @@ -731,26 +794,28 @@ task tddft optimize 22 0.229314 3 C py 4 -0.227241 1 N py 55 -0.156518 7 H s 57 0.156518 8 H s 56 -0.153424 7 H s 58 0.153424 8 H s - + Vector 19 Occ=2.000000D+00 E=-2.661162D-01 - MO Center= -1.1D-09, -2.2D-09, -2.1D-01, r^2= 2.8D+00 + MO Center= -4.5D-10, 1.5D-09, -2.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -0.363351 6 C px 3 0.349956 1 N px 52 -0.238793 6 C px 7 0.232061 1 N px 30 -0.208929 4 C px 39 -0.208929 5 C px - + 34 -0.144415 4 C px 43 -0.144415 5 C px + 12 0.124154 2 C px 21 0.124154 3 C px + Vector 20 Occ=2.000000D+00 E=-2.466116D-01 - MO Center= -1.7D-09, 5.8D-10, 3.0D-02, r^2= 2.9D+00 + MO Center= -3.2D-11, -3.3D-09, 3.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.310930 2 C px 21 -0.310930 3 C px 30 0.299343 4 C px 39 -0.299343 5 C px 34 0.210122 4 C px 43 -0.210122 5 C px 16 0.204799 2 C px 25 -0.204799 3 C px - + Vector 21 Occ=2.000000D+00 E=-1.970113D-01 - MO Center= -2.5D-10, -1.3D-09, 1.3D+00, r^2= 2.0D+00 + MO Center= -7.8D-11, 3.5D-10, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.510965 1 N pz 9 0.351432 1 N pz @@ -758,9 +823,9 @@ task tddft optimize 42 0.216514 5 C s 2 0.170502 1 N s 32 0.170622 4 C pz 41 0.170622 5 C pz 36 0.166458 4 C pz 45 0.166458 5 C pz - + Vector 22 Occ=0.000000D+00 E=-6.029508D-02 - MO Center= -2.4D-09, 3.5D-09, -2.7D-02, r^2= 3.1D+00 + MO Center= 3.2D-10, 6.1D-09, -2.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.480056 6 C px 7 0.408723 1 N px @@ -768,28 +833,28 @@ task tddft optimize 34 -0.229238 4 C px 43 -0.229238 5 C px 16 -0.221666 2 C px 25 -0.221666 3 C px 12 -0.216395 2 C px 21 -0.216395 3 C px - + Vector 23 Occ=0.000000D+00 E=-4.892457D-02 - MO Center= 1.5D-09, -2.4D-09, 1.4D-02, r^2= 3.2D+00 + MO Center= 2.7D-10, -3.9D-09, 1.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -0.412852 4 C px 43 0.412852 5 C px 16 0.403175 2 C px 25 -0.403175 3 C px 12 0.343243 2 C px 21 -0.343243 3 C px 30 -0.332848 4 C px 39 0.332848 5 C px - + Vector 24 Occ=0.000000D+00 E= 5.969993D-02 - MO Center= 2.9D-10, 1.9D-07, -1.2D+00, r^2= 6.8D+00 + MO Center= 2.6D-11, 3.9D-07, -1.2D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.084306 11 H s 60 0.882495 9 H s + 64 1.084306 11 H s 60 0.882496 9 H s 62 0.882495 10 H s 51 -0.723311 6 C s 33 -0.602794 4 C s 42 -0.602794 5 C s 56 0.525665 7 H s 58 0.525666 8 H s 54 0.460979 6 C pz 15 -0.315513 2 C s - + Vector 25 Occ=0.000000D+00 E= 9.004366D-02 - MO Center= 2.9D-09, 1.1D-09, -4.2D-02, r^2= 3.3D+00 + MO Center= -2.2D-10, 1.1D-09, -4.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.507720 4 C px 43 0.507720 5 C px @@ -797,109 +862,109 @@ task tddft optimize 25 -0.458393 3 C px 7 0.409336 1 N px 3 0.326982 1 N px 30 0.319967 4 C px 39 0.319967 5 C px 48 -0.309239 6 C px - + Vector 26 Occ=0.000000D+00 E= 1.020164D-01 - MO Center= -1.8D-10, -6.6D-08, -2.3D-01, r^2= 8.5D+00 + MO Center= -7.0D-11, -9.1D-08, -2.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.141445 9 H s 62 -1.141445 10 H s + 60 1.141444 9 H s 62 -1.141445 10 H s 56 -0.880597 7 H s 58 0.880597 8 H s - 33 0.868607 4 C s 42 -0.868606 5 C s + 33 0.868606 4 C s 42 -0.868607 5 C s 15 0.510222 2 C s 24 -0.510223 3 C s 35 -0.471626 4 C py 44 -0.471626 5 C py - - Vector 27 Occ=0.000000D+00 E= 1.198927D-01 - MO Center= -2.6D-09, -3.7D-07, 1.3D-01, r^2= 8.4D+00 + + Vector 27 Occ=0.000000D+00 E= 1.198928D-01 + MO Center= -1.8D-10, -5.6D-07, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.562891 6 C s 56 1.162234 7 H s - 58 1.162234 8 H s 15 -1.118325 2 C s - 24 -1.118325 3 C s 64 -1.112177 11 H s - 6 0.562280 1 N s 18 -0.417322 2 C pz + 58 1.162233 8 H s 15 -1.118325 2 C s + 24 -1.118324 3 C s 64 -1.112177 11 H s + 6 0.562281 1 N s 18 -0.417322 2 C pz 27 -0.417321 3 C pz 54 -0.366438 6 C pz - + Vector 28 Occ=0.000000D+00 E= 1.436018D-01 - MO Center= -1.1D-09, -5.4D-05, -1.1D+00, r^2= 7.8D+00 + MO Center= 1.0D-10, -5.8D-05, -1.1D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.259609 9 H s 62 1.259639 10 H s - 64 -1.257226 11 H s 51 0.860440 6 C s - 54 -0.827298 6 C pz 56 -0.751727 7 H s - 58 -0.751690 8 H s 35 0.690208 4 C py - 44 -0.690195 5 C py 17 -0.625394 2 C py - + 60 1.259608 9 H s 62 1.259640 10 H s + 64 -1.257225 11 H s 51 0.860441 6 C s + 54 -0.827298 6 C pz 56 -0.751728 7 H s + 58 -0.751689 8 H s 35 0.690208 4 C py + 44 -0.690194 5 C py 17 -0.625395 2 C py + Vector 29 Occ=0.000000D+00 E= 1.438701D-01 - MO Center= -4.0D-10, 5.4D-05, 2.6D-01, r^2= 8.3D+00 + MO Center= 7.6D-11, 5.8D-05, 2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.379856 4 C s 42 -1.379877 5 C s - 15 -1.223871 2 C s 24 1.223872 3 C s - 56 1.131210 7 H s 58 -1.131234 8 H s - 60 0.907106 9 H s 62 -0.907065 10 H s - 17 0.614567 2 C py 26 0.614587 3 C py - + 33 1.379855 4 C s 42 -1.379877 5 C s + 15 -1.223871 2 C s 24 1.223871 3 C s + 56 1.131209 7 H s 58 -1.131235 8 H s + 60 0.907107 9 H s 62 -0.907064 10 H s + 17 0.614566 2 C py 26 0.614588 3 C py + Vector 30 Occ=0.000000D+00 E= 1.931803D-01 - MO Center= -1.4D-10, 9.3D-10, 8.4D-02, r^2= 4.9D+00 + MO Center= 9.7D-11, 2.1D-08, 8.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.247747 1 N s 54 1.254735 6 C pz - 64 1.060380 11 H s 51 1.026001 6 C s - 17 -0.976079 2 C py 26 0.976079 3 C py + 6 2.247747 1 N s 54 1.254734 6 C pz + 64 1.060379 11 H s 51 1.026001 6 C s + 17 -0.976079 2 C py 26 0.976080 3 C py 15 -0.881634 2 C s 24 -0.881635 3 C s 9 -0.801807 1 N pz 33 -0.749747 4 C s - + Vector 31 Occ=0.000000D+00 E= 2.508518D-01 - MO Center= -2.0D-11, 2.8D-08, -5.9D-01, r^2= 5.0D+00 + MO Center= -2.9D-11, 2.1D-07, -5.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.442472 4 C s 42 -2.442472 5 C s 53 1.893527 6 C py 18 1.368738 2 C pz 27 -1.368738 3 C pz 35 1.148935 4 C py - 44 1.148934 5 C py 56 -0.777780 7 H s + 44 1.148935 5 C py 56 -0.777780 7 H s 58 0.777780 8 H s 8 0.582015 1 N py - + Vector 32 Occ=0.000000D+00 E= 2.740191D-01 - MO Center= 2.6D-11, -1.9D-07, 2.2D-01, r^2= 4.2D+00 + MO Center= 1.0D-10, 3.4D-07, 2.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.274336 2 C s 24 -2.274335 3 C s - 36 -1.479977 4 C pz 45 1.479976 5 C pz + 15 2.274335 2 C s 24 -2.274336 3 C s + 36 -1.479976 4 C pz 45 1.479977 5 C pz 8 1.202736 1 N py 17 0.981790 2 C py - 26 0.981790 3 C py 53 0.957538 6 C py + 26 0.981789 3 C py 53 0.957538 6 C py 60 0.581323 9 H s 62 -0.581323 10 H s - + Vector 33 Occ=0.000000D+00 E= 2.762670D-01 - MO Center= 1.5D-10, 1.9D-07, -2.9D-01, r^2= 4.8D+00 + MO Center= -3.3D-11, -4.4D-07, -2.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.662068 6 C s 6 -1.748168 1 N s - 36 1.428371 4 C pz 45 1.428372 5 C pz - 18 1.267828 2 C pz 27 1.267828 3 C pz + 36 1.428372 4 C pz 45 1.428371 5 C pz + 18 1.267829 2 C pz 27 1.267828 3 C pz 35 -1.155788 4 C py 44 1.155788 5 C py - 17 0.819364 2 C py 26 -0.819364 3 C py - - Vector 34 Occ=0.000000D+00 E= 4.126693D-01 - MO Center= -8.9D-09, -1.3D-07, -3.7D-02, r^2= 3.8D+00 + 17 0.819363 2 C py 26 -0.819364 3 C py + + Vector 34 Occ=0.000000D+00 E= 4.126694D-01 + MO Center= -7.0D-10, 1.6D-07, -3.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 -3.801039 6 C s 33 3.517139 4 C s - 42 3.517139 5 C s 15 -2.946962 2 C s - 24 -2.946962 3 C s 54 -2.747191 6 C pz - 35 2.409816 4 C py 44 -2.409817 5 C py - 6 1.864216 1 N s 18 1.425846 2 C pz - + 51 -3.801038 6 C s 33 3.517138 4 C s + 42 3.517138 5 C s 15 -2.946961 2 C s + 24 -2.946961 3 C s 54 -2.747190 6 C pz + 35 2.409816 4 C py 44 -2.409815 5 C py + 6 1.864215 1 N s 18 1.425844 2 C pz + Vector 35 Occ=0.000000D+00 E= 4.227573D-01 - MO Center= 3.4D-10, 1.4D-07, 2.1D-01, r^2= 5.6D+00 + MO Center= -7.1D-11, -2.2D-07, 2.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.626791 6 C py 18 -2.209870 2 C pz - 27 2.209870 3 C pz 36 -1.660216 4 C pz - 45 1.660217 5 C pz 8 -1.335059 1 N py + 53 2.626791 6 C py 18 -2.209871 2 C pz + 27 2.209870 3 C pz 36 -1.660217 4 C pz + 45 1.660216 5 C pz 8 -1.335059 1 N py 17 -1.286009 2 C py 26 -1.286009 3 C py - 35 0.965495 4 C py 44 0.965494 5 C py - + 35 0.965494 4 C py 44 0.965496 5 C py + Vector 36 Occ=0.000000D+00 E= 4.543824D-01 - MO Center= 2.6D-09, -1.2D-09, -1.7D-01, r^2= 3.5D+00 + MO Center= 5.9D-10, -3.0D-09, -1.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.481911 2 C px 21 0.481911 3 C px @@ -907,9 +972,9 @@ task tddft optimize 25 -0.442872 3 C px 30 0.444272 4 C px 39 0.444272 5 C px 52 -0.355593 6 C px 34 -0.283308 4 C px 43 -0.283308 5 C px - - Vector 37 Occ=0.000000D+00 E= 4.873019D-01 - MO Center= -3.4D-10, -8.8D-09, -3.0D-01, r^2= 4.3D+00 + + Vector 37 Occ=0.000000D+00 E= 4.873020D-01 + MO Center= -5.0D-10, 7.2D-08, -3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.853354 4 C pz 45 -1.853354 5 C pz @@ -917,16 +982,275 @@ task tddft optimize 18 1.186311 2 C pz 27 -1.186311 3 C pz 35 -1.134291 4 C py 44 -1.134291 5 C py 17 0.803970 2 C py 26 0.803970 3 C py - + Vector 38 Occ=0.000000D+00 E= 5.373156D-01 - MO Center= 2.2D-08, -1.1D-08, -3.3D-02, r^2= 4.1D+00 + MO Center= 1.3D-09, -5.4D-09, -3.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.555650 4 C px 34 -0.554147 4 C px 39 -0.555650 5 C px 43 0.554147 5 C px 12 0.506551 2 C px 16 -0.508667 2 C px 21 -0.506551 3 C px 25 0.508667 3 C px - + + Vector 39 Occ=0.000000D+00 E= 5.456258D-01 + MO Center= 4.9D-08, 1.2D-09, -4.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.791264 6 C px 48 -0.729327 6 C px + 16 -0.689241 2 C px 25 -0.689241 3 C px + 12 0.499981 2 C px 21 0.499981 3 C px + 34 0.224090 4 C px 43 0.224090 5 C px + 30 -0.197445 4 C px 39 -0.197445 5 C px + + Vector 40 Occ=0.000000D+00 E= 5.458312D-01 + MO Center= -4.5D-08, 2.1D-08, -1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.898272 1 N s 33 0.556759 4 C s + 42 0.556759 5 C s 36 0.553827 4 C pz + 45 0.553827 5 C pz 17 -0.535571 2 C py + 26 0.535571 3 C py 18 -0.414640 2 C pz + 27 -0.414640 3 C pz 14 0.392210 2 C pz + + Vector 41 Occ=0.000000D+00 E= 5.560255D-01 + MO Center= -3.6D-09, -1.4D-09, 4.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.766249 4 C s 42 0.766249 5 C s + 35 0.726317 4 C py 44 -0.726317 5 C py + 47 -0.552156 6 C s 11 -0.457586 2 C s + 20 -0.457586 3 C s 13 -0.450011 2 C py + 22 0.450011 3 C py 51 -0.410330 6 C s + + Vector 42 Occ=0.000000D+00 E= 5.756808D-01 + MO Center= -1.4D-09, -1.7D-07, -3.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.385938 6 C py 49 -0.634801 6 C py + 14 -0.552003 2 C pz 23 0.552003 3 C pz + 36 -0.537829 4 C pz 45 0.537829 5 C pz + 35 0.324779 4 C py 44 0.324779 5 C py + 59 -0.315655 9 H s 61 0.315655 10 H s + + Vector 43 Occ=0.000000D+00 E= 5.857083D-01 + MO Center= 4.8D-10, 1.6D-07, -1.0D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.653204 6 C s 36 -0.547105 4 C pz + 45 -0.547105 5 C pz 63 -0.538454 11 H s + 47 -0.486621 6 C s 29 -0.399918 4 C s + 38 -0.399918 5 C s 17 -0.384094 2 C py + 26 0.384094 3 C py 32 0.354740 4 C pz + + Vector 44 Occ=0.000000D+00 E= 5.967736D-01 + MO Center= 2.5D-10, -6.4D-09, 8.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.944680 2 C px 25 -0.944680 3 C px + 34 -0.888803 4 C px 43 0.888803 5 C px + 12 -0.556083 2 C px 21 0.556083 3 C px + 30 0.519228 4 C px 39 -0.519228 5 C px + + Vector 45 Occ=0.000000D+00 E= 6.128529D-01 + MO Center= -3.9D-10, -3.4D-09, 8.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.192423 1 N s 5 0.679174 1 N pz + 9 -0.622410 1 N pz 17 -0.622308 2 C py + 26 0.622308 3 C py 18 -0.610069 2 C pz + 27 -0.610069 3 C pz 15 -0.599078 2 C s + 24 -0.599078 3 C s 33 -0.575281 4 C s + + Vector 46 Occ=0.000000D+00 E= 6.263139D-01 + MO Center= -8.9D-10, 1.4D-08, -7.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.389209 6 C px 34 -1.188019 4 C px + 43 -1.188019 5 C px 48 -0.617032 6 C px + 30 0.559533 4 C px 39 0.559533 5 C px + 16 0.477028 2 C px 25 0.477028 3 C px + 3 -0.284845 1 N px 12 -0.170856 2 C px + + Vector 47 Occ=0.000000D+00 E= 6.429216D-01 + MO Center= -2.8D-10, 8.1D-09, 5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.678313 4 C s 42 -0.678313 5 C s + 15 0.522336 2 C s 24 -0.522336 3 C s + 18 0.491427 2 C pz 27 -0.491427 3 C pz + 11 -0.459223 2 C s 20 0.459223 3 C s + 32 -0.456680 4 C pz 41 0.456680 5 C pz + + Vector 48 Occ=0.000000D+00 E= 7.725468D-01 + MO Center= 1.5D-09, -3.3D-06, -1.5D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 3.906133 6 C pz 35 -2.674531 4 C py + 44 2.674525 5 C py 33 -2.225708 4 C s + 42 -2.225707 5 C s 64 2.233393 11 H s + 51 1.880249 6 C s 36 -1.687887 4 C pz + 45 -1.687884 5 C pz 60 -1.667748 9 H s + + Vector 49 Occ=0.000000D+00 E= 7.815063D-01 + MO Center= -2.0D-10, 3.1D-06, 1.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.986529 2 C py 26 1.986532 3 C py + 35 -1.948152 4 C py 44 -1.948159 5 C py + 56 1.621611 7 H s 58 -1.621612 8 H s + 60 1.529123 9 H s 62 -1.529119 10 H s + 18 -1.243057 2 C pz 27 1.243060 3 C pz + + Vector 50 Occ=0.000000D+00 E= 7.937772D-01 + MO Center= -1.9D-09, -1.0D-09, 1.3D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.629453 1 N px 3 -0.923049 1 N px + 16 -0.885415 2 C px 25 -0.885415 3 C px + 34 0.575521 4 C px 43 0.575521 5 C px + 52 -0.501834 6 C px 12 0.180040 2 C px + 21 0.180040 3 C px 48 0.138447 6 C px + + Vector 51 Occ=0.000000D+00 E= 8.228652D-01 + MO Center= 1.6D-09, 3.7D-05, 1.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.672373 2 C pz 27 1.672422 3 C pz + 56 -1.529970 7 H s 58 -1.530047 8 H s + 17 -1.336620 2 C py 26 1.336657 3 C py + 64 1.307792 11 H s 51 -1.149860 6 C s + 9 -1.052393 1 N pz 54 0.944913 6 C pz + + Vector 52 Occ=0.000000D+00 E= 8.230670D-01 + MO Center= 4.3D-10, -3.6D-05, 5.5D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.807681 2 C s 24 -1.807675 3 C s + 33 1.548448 4 C s 42 -1.548397 5 C s + 60 1.277894 9 H s 62 -1.277858 10 H s + 56 -1.228297 7 H s 58 1.228202 8 H s + 36 -0.914897 4 C pz 45 0.914940 5 C pz + + Vector 53 Occ=0.000000D+00 E= 8.624675D-01 + MO Center= -6.7D-10, -2.7D-07, -3.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.798757 4 C s 42 1.798756 5 C s + 51 1.713220 6 C s 18 1.341900 2 C pz + 27 1.341899 3 C pz 9 -1.104233 1 N pz + 64 -1.050508 11 H s 60 -0.960244 9 H s + 62 -0.960244 10 H s 35 -0.931191 4 C py + + Vector 54 Occ=0.000000D+00 E= 9.122534D-01 + MO Center= -1.9D-10, 1.2D-07, -8.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.274297 6 C py 36 -2.639838 4 C pz + 45 2.639837 5 C pz 15 2.265425 2 C s + 24 -2.265425 3 C s 33 2.018506 4 C s + 42 -2.018506 5 C s 35 1.876156 4 C py + 44 1.876156 5 C py 18 -1.108319 2 C pz + + Vector 55 Occ=0.000000D+00 E= 9.215794D-01 + MO Center= -3.0D-10, -1.6D-07, 9.8D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.985521 1 N pz 15 0.988374 2 C s + 24 0.988374 3 C s 56 -0.834370 7 H s + 58 -0.834370 8 H s 51 0.654884 6 C s + 18 -0.602818 2 C pz 27 -0.602818 3 C pz + 17 -0.574474 2 C py 26 0.574475 3 C py + + Vector 56 Occ=0.000000D+00 E= 9.540922D-01 + MO Center= -2.0D-10, -1.1D-08, -4.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.477054 2 C s 24 3.477054 3 C s + 51 -3.350401 6 C s 36 -2.135674 4 C pz + 45 -2.135674 5 C pz 18 -1.580286 2 C pz + 27 -1.580286 3 C pz 33 -1.338493 4 C s + 42 -1.338494 5 C s 47 1.223947 6 C s + + Vector 57 Occ=0.000000D+00 E= 9.910314D-01 + MO Center= -8.0D-11, 2.0D-08, 6.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.270522 1 N py 53 -2.832891 6 C py + 17 2.703552 2 C py 26 2.703552 3 C py + 36 2.527606 4 C pz 45 -2.527606 5 C pz + 18 1.564374 2 C pz 27 -1.564374 3 C pz + 35 -1.013205 4 C py 44 -1.013205 5 C py + + Vector 58 Occ=0.000000D+00 E= 1.055824D+00 + MO Center= 3.9D-10, -8.9D-09, -8.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.931778 4 C s 42 -3.931778 5 C s + 15 -3.476438 2 C s 24 3.476438 3 C s + 29 -1.176277 4 C s 38 1.176277 5 C s + 11 0.973192 2 C s 20 -0.973192 3 C s + 18 0.960462 2 C pz 27 -0.960462 3 C pz + + Vector 59 Occ=0.000000D+00 E= 1.102426D+00 + MO Center= 2.8D-10, 5.6D-08, -2.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.232339 6 C s 33 -2.015760 4 C s + 42 -2.015759 5 C s 35 -1.934408 4 C py + 44 1.934408 5 C py 17 1.735102 2 C py + 26 -1.735102 3 C py 6 -0.819487 1 N s + 29 0.673925 4 C s 38 0.673925 5 C s + + Vector 60 Occ=0.000000D+00 E= 1.134827D+00 + MO Center= -1.4D-11, -6.1D-08, -7.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.946176 4 C s 42 2.946176 5 C s + 51 -2.476991 6 C s 15 -1.518794 2 C s + 24 -1.518794 3 C s 47 1.108397 6 C s + 17 1.059348 2 C py 26 -1.059348 3 C py + 29 -0.885461 4 C s 38 -0.885461 5 C s + + Vector 61 Occ=0.000000D+00 E= 1.218295D+00 + MO Center= -9.2D-12, 1.1D-08, 5.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.296795 1 N py 15 2.296862 2 C s + 24 -2.296862 3 C s 35 -2.226127 4 C py + 44 -2.226127 5 C py 18 1.753000 2 C pz + 27 -1.753000 3 C pz 17 1.365743 2 C py + 26 1.365743 3 C py 60 0.755317 9 H s + + Vector 62 Occ=0.000000D+00 E= 1.384171D+00 + MO Center= -3.9D-11, -1.3D-08, -4.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.443052 6 C s 54 5.292545 6 C pz + 33 -4.788511 4 C s 42 -4.788510 5 C s + 35 -2.666125 4 C py 44 2.666125 5 C py + 6 2.262332 1 N s 36 -2.001133 4 C pz + 45 -2.001133 5 C pz 15 1.386277 2 C s + + Vector 63 Occ=0.000000D+00 E= 1.440315D+00 + MO Center= 8.5D-11, 2.9D-08, 5.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.152026 4 C s 42 -3.152027 5 C s + 18 2.777445 2 C pz 27 -2.777445 3 C pz + 17 -2.462065 2 C py 26 -2.462065 3 C py + 35 2.388360 4 C py 44 2.388361 5 C py + 15 -2.236476 2 C s 24 2.236476 3 C s + + Vector 64 Occ=0.000000D+00 E= 1.772525D+00 + MO Center= -9.6D-12, -5.0D-08, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -8.950017 6 C s 6 8.617750 1 N s + 33 7.898594 4 C s 42 7.898593 5 C s + 15 -6.466030 2 C s 24 -6.466030 3 C s + 54 -5.502635 6 C pz 35 4.974674 4 C py + 44 -4.974674 5 C py 17 -3.608771 2 C py + center of mass -------------- @@ -934,79 +1258,79 @@ task tddft optimize moments of inertia (a.u.) ------------------ - 613.100111299885 0.000000000000 0.000000000000 + 613.100111299884 0.000000000000 0.000000000000 0.000000000000 310.421311063594 0.000000000000 0.000000000000 0.000000000000 302.678800236291 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -21.000000 42.000000 - + 0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000 + 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 -0.973484 -0.424254 -0.424254 -0.124975 - + 2 2 0 0 -27.772070 -13.886035 -13.886035 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 -21.481456 -102.367104 -102.367104 183.252752 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -27.040045 -102.202311 -102.202311 177.364578 - + NWChem TDDFT Module ------------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + General Information ------------------- - No. of orbitals : 128 - Alpha orbitals : 64 - Beta orbitals : 64 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 64 + No. of orbitals : 128 + Alpha orbitals : 64 + Beta orbitals : 64 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 64 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 42 - Alpha electrons : 21 - Beta electrons : 21 - No. of roots : 2 - Max subspacesize : 4400 - Max iterations : 100 - Target root : 1 + No. of electrons : 42 + Alpha electrons : 21 + Beta electrons : 21 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 Target symmetry : a Symmetry restriction : off Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104853504 doubles - Available MA space size is 26205236 doubles + Available GA space size is 5033160704 doubles + Available MA space size is 19913300 doubles Length of a trial vector is 903 Estimated peak GA usage is 15978332 doubles Estimated peak MA usage is 3000 doubles - + 2 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -1020,65 +1344,80 @@ task tddft optimize Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 2 0 0.75E-01 0.10+100 5.2 - 2 4 0 0.14E-01 0.35E-02 5.2 - 3 8 0 0.31E-02 0.12E-03 8.4 - 4 12 0 0.10E-02 0.42E-05 8.2 - 5 16 0 0.41E-03 0.21E-06 8.4 - 6 20 1 0.12E-03 0.26E-07 8.4 - 7 22 2 0.47E-04 0.25E-08 5.4 + 1 2 0 0.75E-01 0.10+100 0.6 + 2 4 0 0.14E-01 0.35E-02 0.6 + 3 8 0 0.31E-02 0.12E-03 0.9 + 4 12 0 0.10E-02 0.42E-05 0.5 + 5 16 0 0.41E-03 0.21E-06 0.7 + 6 20 1 0.12E-03 0.26E-07 0.6 + 7 22 2 0.47E-04 0.25E-08 0.6 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -245.988194237445 a.u. - + + Ground state a -245.988194233292 a.u. + ---------------------------------------------------------------------------- Root 1 singlet a 0.149791383 a.u. 4.0760 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.19253 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.19253 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000007 + Magnetic Dipole 0.0000000077 + Total Oscillator Strength 0.0000000083 + Occ. 21 a --- Virt. 23 a -0.99980 X ---------------------------------------------------------------------------- - Root 2 singlet a 0.151827869 a.u. 4.1314 eV + Root 2 singlet a 0.151827866 a.u. 4.1314 eV ---------------------------------------------------------------------------- - Transition Moments X 0.20645 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.78799 - Transition Moments YY -0.00001 YZ 0.00000 ZZ 0.00001 - Dipole Oscillator Strength 0.00431 - - Occ. 21 a --- Virt. 22 a -0.99763 X - Occ. 21 a --- Virt. 22 a 0.05225 Y - Occ. 21 a --- Virt. 25 a 0.07921 X - + Transition Moments X -0.20645 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.78799 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0043141138 + Electric Quadrupole 0.0000000116 + Magnetic Dipole 0.0000009905 + Total Oscillator Strength 0.0043151159 + + Occ. 21 a --- Virt. 22 a 0.99763 X + Occ. 21 a --- Virt. 22 a -0.05225 Y + Occ. 21 a --- Virt. 25 a -0.07921 X + Target root = 1 Target symmetry = a - Ground state energy = -245.988194237445 - Excitation energy = 0.149791383447 - Excited state energy = -245.838402853998 - - fn_civecs: ./tddftgrad_pyridine_opt.civecs_singlet - - CI vectors are stored in ./tddftgrad_pyridine_opt.civecs_ - + Ground state energy = -245.988194233292 + Excitation energy = 0.149791382914 + Excited state energy = -245.838402850378 + + stored tddft:energy -245.838402850378 + fn_civecs: + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + + CI vectors are stored in /dev/shm/tddftgrad_pyridine_opt. + + NWChem TDDFT Gradient Module ---------------------------- - - - ./tddftgrad_pyridine_opt.civecs_singlet + + + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 72.8s wall: 83.7s - -TDDFT Energy Check( 1) = 0.14979138334259 + Singlet roots 1 + + Start at time cpu: 9.2s wall: 8.6s + + nroot: 1 +TDDFT Energy Check( 1) = 0.14979138280698 Iterative solution of linear equations @@ -1087,22 +1426,40 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 110.6 + Start time 9.9 iter nsub residual time ---- ------ -------- --------- - 1 1 1.06D+00 115.4 - 2 2 4.91D-02 120.1 - 3 3 2.28D-02 124.8 - 4 4 3.76D-03 129.4 - 5 5 1.45D-03 134.0 - 6 6 1.89D-04 138.6 - 7 7 5.49D-05 143.1 - Dipole Moment X 0.00000 Y 0.00000 Z 0.21517 - + 1 1 1.06D+00 10.1 + 2 2 4.91D-02 10.3 + 3 3 2.28D-02 10.6 + 4 4 3.76D-03 10.8 + 5 5 1.45D-03 11.1 + 6 6 1.89D-04 11.3 + 7 7 5.49D-05 11.6 + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 -0.000000 + 1 0 1 0 0.000000 + 1 0 0 1 0.090197 + + 2 2 0 0 -29.031808 + 2 1 1 0 -0.000000 + 2 1 0 1 -0.000000 + 2 0 2 0 -22.667950 + 2 0 1 1 -0.000000 + 2 0 0 2 -22.878379 + + No. of electrons (tr(P*S)): 0.4200000E+02 - + Root 1 @@ -1111,23 +1468,24 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 N 0.000000 0.000000 2.675839 0.000000 0.000000 0.096658 + 1 N 0.000000 0.000000 2.675839 -0.000000 0.000000 0.096658 2 C 0.000000 -2.180232 1.361874 0.000000 0.026379 -0.090463 3 C 0.000000 2.180232 1.361874 0.000000 -0.026379 -0.090463 4 C 0.000000 -2.270861 -1.273505 0.000000 -0.005165 0.053745 5 C 0.000000 2.270861 -1.273505 0.000000 0.005165 0.053745 - 6 C 0.000000 0.000000 -2.615497 0.000000 0.000000 -0.015094 - 7 H 0.000000 -3.923348 2.485388 0.000000 -0.002014 0.001123 - 8 H 0.000000 3.923348 2.485388 0.000000 0.002014 0.001123 + 6 C 0.000000 0.000000 -2.615497 -0.000000 -0.000000 -0.015094 + 7 H 0.000000 -3.923348 2.485388 -0.000000 -0.002014 0.001123 + 8 H 0.000000 3.923348 2.485388 -0.000000 0.002014 0.001123 9 H 0.000000 4.095410 -2.253372 0.000000 0.001312 -0.005467 10 H 0.000000 -4.095410 -2.253372 0.000000 -0.001312 -0.005467 - 11 H 0.000000 0.000000 -4.687320 0.000000 0.000000 0.000560 - - TDDFT Gradient time cpu: 98.5s wall: 120.5s + 11 H 0.000000 0.000000 -4.687320 -0.000000 -0.000000 0.000560 + + TDDFT Gradient time cpu: 5.7s wall: 5.8s + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -245.83840285 0.0D+00 0.04051 0.01151 0.00000 0.00000 204.2 +@ 0 -245.83840285 0.0D+00 0.04051 0.01151 0.00000 0.00000 14.3 @@ -1136,7 +1494,7 @@ Iterative solution of linear equations -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.34706 0.01608 @@ -1166,37 +1524,45 @@ Iterative solution of linear equations 25 Bend 5 6 11 120.58146 0.00191 26 Bend 6 4 10 121.18072 -0.00432 27 Bend 6 5 9 121.18072 -0.00432 - 28 Torsion 1 2 4 6 0.00000 0.00000 + 28 Torsion 1 2 4 6 0.00000 -0.00000 29 Torsion 1 2 4 10 180.00000 0.00000 30 Torsion 1 3 5 6 0.00000 0.00000 - 31 Torsion 1 3 5 9 180.00000 0.00000 + 31 Torsion 1 3 5 9 180.00000 -0.00000 32 Torsion 2 1 3 5 0.00000 0.00000 - 33 Torsion 2 1 3 8 180.00000 0.00000 + 33 Torsion 2 1 3 8 180.00000 -0.00000 34 Torsion 2 4 6 5 0.00000 0.00000 35 Torsion 2 4 6 11 180.00000 0.00000 - 36 Torsion 3 1 2 4 0.00000 0.00000 + 36 Torsion 3 1 2 4 0.00000 -0.00000 37 Torsion 3 1 2 7 180.00000 0.00000 - 38 Torsion 3 5 6 4 0.00000 0.00000 - 39 Torsion 3 5 6 11 180.00000 0.00000 - 40 Torsion 4 6 5 9 180.00000 0.00000 + 38 Torsion 3 5 6 4 0.00000 -0.00000 + 39 Torsion 3 5 6 11 180.00000 -0.00000 + 40 Torsion 4 6 5 9 180.00000 -0.00000 41 Torsion 5 6 4 10 180.00000 0.00000 - 42 Torsion 6 4 2 7 180.00000 0.00000 + 42 Torsion 6 4 2 7 180.00000 -0.00000 43 Torsion 6 5 3 8 180.00000 0.00000 - 44 Torsion 7 2 4 10 0.00000 0.00000 + 44 Torsion 7 2 4 10 0.00000 -0.00000 45 Torsion 8 3 5 9 0.00000 0.00000 - 46 Torsion 9 5 6 11 0.00000 0.00000 + 46 Torsion 9 5 6 11 0.00000 -0.00000 47 Torsion 10 4 6 11 0.00000 0.00000 - + Restricting large step in mode 15 eval= 6.4D-02 step= 6.5D-01 new= 3.0D-01 Restricting large step in mode 16 eval= 6.4D-02 step=-3.4D-01 new=-3.0D-01 - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1209,7 +1575,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1225,15 +1591,15 @@ Iterative solution of linear equations This is a Direct SCF calculation. AO basis - number of functions: 64 number of shells: 40 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -1247,13 +1613,13 @@ Iterative solution of linear equations Grid pruning is: on Number of quadrature shells: 910 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -1262,446 +1628,758 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 500 iters 500 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : TDDFT/LDA geometry optimization of Pyridine with 6-31G - Time after variat. SCF: 171.4 - Time prior to 1st pass: 171.4 + Time after variat. SCF: 14.4 + Time prior to 1st pass: 14.4 - Grid_pts file = ./tddftgrad_pyridine_opt.gridpts.0 + Grid_pts file = /dev/shm/tddftgrad_pyridine_opt.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 120 Max. recs in file = 90544 + Max. records in memory = 4 Max. recs in file = 5277345 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.62 11623066 + Heap Space remaining (MW): 6.76 6757158 Stack Space remaining (MW): 13.11 13106548 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -245.9739756514 -4.50D+02 7.21D-03 2.71D-02 174.2 - d= 0,ls=0.0,diis 2 -245.9795286697 -5.55D-03 2.29D-03 7.04D-03 176.5 - d= 0,ls=0.0,diis 3 -245.9782518716 1.28D-03 1.88D-03 1.65D-02 178.7 - d= 0,ls=0.0,diis 4 -245.9802785357 -2.03D-03 3.21D-04 3.91D-04 181.0 - d= 0,ls=0.0,diis 5 -245.9803388630 -6.03D-05 8.90D-05 3.10D-05 183.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -245.9803425866 -3.72D-06 2.49D-05 2.78D-06 185.4 - d= 0,ls=0.0,diis 7 -245.9803429687 -3.82D-07 1.45D-05 1.36D-07 187.7 - d= 0,ls=0.0,diis 8 -245.9803428804 8.83D-08 9.85D-06 7.36D-07 189.9 + d= 0,ls=0.0,diis 1 -245.9739756501 -4.50D+02 7.21D-03 2.71D-02 14.5 + d= 0,ls=0.0,diis 2 -245.9795286671 -5.55D-03 2.29D-03 7.04D-03 14.5 + d= 0,ls=0.0,diis 3 -245.9782518705 1.28D-03 1.88D-03 1.65D-02 14.6 + d= 0,ls=0.0,diis 4 -245.9802785326 -2.03D-03 3.21D-04 3.91D-04 14.6 + d= 0,ls=0.0,diis 5 -245.9803388599 -6.03D-05 8.90D-05 3.10D-05 14.7 + d= 0,ls=0.0,diis 6 -245.9803425834 -3.72D-06 2.49D-05 2.78D-06 14.7 + d= 0,ls=0.0,diis 7 -245.9803429656 -3.82D-07 4.59D-06 1.36D-07 14.8 - Total DFT energy = -245.980342880408 - One electron energy = -737.881192843916 - Coulomb energy = 321.230069621085 - Exchange-Corr. energy = -33.559814681800 - Nuclear repulsion energy = 204.230595024224 + Total DFT energy = -245.980342965599 + One electron energy = -737.880634587825 + Coulomb energy = 321.229495940196 + Exchange-Corr. energy = -33.559797347873 + Nuclear repulsion energy = 204.230593029903 - Numeric. integr. density = 42.000000026047 - - Total iterative time = 18.6s + Numeric. integr. density = 42.000000026191 + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 6 Occ=2.000000D+00 E=-9.801125D+00 - MO Center= -1.6D-07, -6.3D-01, -7.0D-01, r^2= 1.1D+00 + + Vector 1 Occ=2.000000D+00 E=-1.385722D+01 + MO Center= 1.9D-08, -1.3D-05, 1.3D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.864461 4 C s 37 0.490024 5 C s - - Vector 7 Occ=2.000000D+00 E=-8.695491D-01 + 1 0.994522 1 N s 6 -0.047403 1 N s + 2 0.041190 1 N s + + Vector 2 Occ=2.000000D+00 E=-9.822375D+00 + MO Center= -8.1D-08, -1.2D-01, 7.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.738746 2 C s 19 -0.665161 3 C s + 11 0.032760 2 C s 20 -0.029672 3 C s + + Vector 3 Occ=2.000000D+00 E=-9.822348D+00 + MO Center= -7.8D-08, 1.2D-01, 7.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.738557 3 C s 10 0.664951 2 C s + 20 0.031086 3 C s 11 0.027812 2 C s + + Vector 4 Occ=2.000000D+00 E=-9.805171D+00 + MO Center= 4.4D-08, 1.4D-05, -1.4D+00, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.993591 6 C s 47 0.044107 6 C s + 51 -0.040616 6 C s + + Vector 5 Occ=2.000000D+00 E=-9.801124D+00 + MO Center= -1.7D-07, 6.1D-01, -7.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.860539 5 C s 28 -0.497644 4 C s + 38 0.038460 5 C s 42 -0.034577 5 C s + + Vector 6 Occ=2.000000D+00 E=-9.801120D+00 + MO Center= -1.5D-07, -6.1D-01, -7.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.860318 4 C s 37 0.497261 5 C s + 33 -0.040548 4 C s 29 0.038568 4 C s + 46 -0.030000 6 C s 42 -0.026881 5 C s + 51 0.025906 6 C s + + Vector 7 Occ=2.000000D+00 E=-8.695517D-01 MO Center= -1.2D-07, -2.9D-05, 7.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.363870 1 N s 2 0.324750 1 N s - 11 0.186896 2 C s 20 0.186891 3 C s - 1 -0.163965 1 N s - - Vector 8 Occ=2.000000D+00 E=-7.240902D-01 - MO Center= -9.8D-08, 1.0D-04, -7.0D-01, r^2= 2.0D+00 + 6 0.363868 1 N s 2 0.324750 1 N s + 11 0.186897 2 C s 20 0.186893 3 C s + 1 -0.163964 1 N s 5 -0.136514 1 N pz + 13 0.116336 2 C py 22 -0.116331 3 C py + 10 -0.097526 2 C s 19 -0.097524 3 C s + + Vector 8 Occ=2.000000D+00 E=-7.240918D-01 + MO Center= -4.2D-08, 1.0D-04, -7.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.291418 6 C s 51 0.232818 6 C s - 6 -0.211398 1 N s 29 0.203881 4 C s - 38 0.203918 5 C s 2 -0.173141 1 N s - 46 -0.153284 6 C s - - Vector 9 Occ=2.000000D+00 E=-6.917355D-01 - MO Center= -1.6D-07, -8.0D-05, 2.3D-01, r^2= 2.7D+00 + 47 0.291418 6 C s 51 0.232819 6 C s + 6 -0.211398 1 N s 29 0.203880 4 C s + 38 0.203916 5 C s 2 -0.173143 1 N s + 46 -0.153284 6 C s 33 0.125683 4 C s + 42 0.125706 5 C s 28 -0.106643 4 C s + + Vector 9 Occ=2.000000D+00 E=-6.917378D-01 + MO Center= -3.8D-08, -8.0D-05, 2.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.246045 2 C s 20 -0.246054 3 C s - 29 0.196356 4 C s 38 -0.196318 5 C s - 4 -0.191767 1 N py 15 0.186133 2 C s - 24 -0.186133 3 C s - - Vector 10 Occ=2.000000D+00 E=-5.796137D-01 - MO Center= -1.0D-07, 1.3D-05, 8.5D-03, r^2= 3.3D+00 + 11 0.246047 2 C s 20 -0.246056 3 C s + 29 0.196355 4 C s 38 -0.196318 5 C s + 4 -0.191766 1 N py 15 0.186134 2 C s + 24 -0.186134 3 C s 33 0.143000 4 C s + 42 -0.142971 5 C s 10 -0.123240 2 C s + + Vector 10 Occ=2.000000D+00 E=-5.796140D-01 + MO Center= -4.8D-08, 1.3D-05, 8.5D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.274850 1 N py 29 0.202296 4 C s - 38 -0.202315 5 C s 49 -0.197406 6 C py + 4 0.274852 1 N py 29 0.202294 4 C s + 38 -0.202313 5 C s 49 -0.197406 6 C py 33 0.173455 4 C s 42 -0.173465 5 C s - 11 -0.153442 2 C s 14 -0.152760 2 C pz - 20 0.153414 3 C s 23 0.152778 3 C pz - - Vector 11 Occ=2.000000D+00 E=-5.565728D-01 - MO Center= -8.4D-08, -2.7D-05, -2.9D-01, r^2= 3.5D+00 + 11 -0.153444 2 C s 14 -0.152759 2 C pz + 20 0.153416 3 C s 23 0.152777 3 C pz + + Vector 11 Occ=2.000000D+00 E=-5.565761D-01 + MO Center= -1.4D-07, -2.7D-05, -2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.219339 6 C s 6 0.169827 1 N s - 51 0.169531 6 C s - - Vector 12 Occ=2.000000D+00 E=-4.767131D-01 - MO Center= 8.8D-08, -2.1D-05, -2.6D-01, r^2= 4.0D+00 + 47 0.219338 6 C s 6 0.169826 1 N s + 51 0.169532 6 C s 2 0.146825 1 N s + 15 -0.147279 2 C s 24 -0.147303 3 C s + 32 -0.147241 4 C pz 41 -0.147256 5 C pz + 13 0.141507 2 C py 22 -0.141499 3 C py + + Vector 12 Occ=2.000000D+00 E=-4.767150D-01 + MO Center= 3.4D-08, -2.1D-05, -2.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.251636 6 C pz 14 -0.165084 2 C pz - 23 -0.165099 3 C pz - - Vector 13 Occ=2.000000D+00 E=-4.372418D-01 - MO Center= -3.6D-08, 1.2D-05, 4.0D-02, r^2= 2.9D+00 + 50 0.251639 6 C pz 14 -0.165080 2 C pz + 23 -0.165096 3 C pz 31 0.146644 4 C py + 40 -0.146646 5 C py 63 -0.144314 11 H s + 13 0.135284 2 C py 22 -0.135261 3 C py + 54 0.119513 6 C pz 32 0.117368 4 C pz + + Vector 13 Occ=2.000000D+00 E=-4.372440D-01 + MO Center= -1.3D-07, 1.2D-05, 4.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.290593 1 N py 49 0.269815 6 C py - 13 -0.232736 2 C py 22 -0.232749 3 C py - 32 0.203887 4 C pz 41 -0.203883 5 C pz - 14 -0.157416 2 C pz 23 0.157398 3 C pz - - Vector 14 Occ=2.000000D+00 E=-4.250554D-01 - MO Center= 9.4D-08, 1.4D-04, -2.4D-01, r^2= 4.9D+00 + 4 0.290595 1 N py 49 0.269814 6 C py + 13 -0.232737 2 C py 22 -0.232750 3 C py + 32 0.203889 4 C pz 41 -0.203884 5 C pz + 14 -0.157420 2 C pz 23 0.157402 3 C pz + 31 -0.143502 4 C py 40 -0.143507 5 C py + + Vector 14 Occ=2.000000D+00 E=-4.250560D-01 + MO Center= 7.7D-08, 1.4D-04, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.207907 4 C py 40 -0.207985 5 C py - 6 -0.178530 1 N s 59 -0.177375 9 H s - 61 -0.177314 10 H s 51 0.160849 6 C s - - Vector 15 Occ=2.000000D+00 E=-3.896637D-01 - MO Center= -5.8D-08, -2.1D-04, 1.3D-02, r^2= 4.0D+00 + 31 0.207904 4 C py 40 -0.207982 5 C py + 6 -0.178523 1 N s 59 -0.177376 9 H s + 61 -0.177315 10 H s 51 0.160853 6 C s + 13 -0.149110 2 C py 22 0.149044 3 C py + 55 0.136533 7 H s 57 0.136476 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.896655D-01 + MO Center= -8.7D-08, -2.1D-04, 1.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.240916 2 C pz 23 -0.240913 3 C pz - 32 -0.220848 4 C pz 41 0.220778 5 C pz - 31 -0.180305 4 C py 40 -0.180228 5 C py - 13 -0.158703 2 C py 22 -0.158760 3 C py - - Vector 16 Occ=2.000000D+00 E=-3.633391D-01 - MO Center= 6.0D-07, -1.5D-05, 4.1D-01, r^2= 2.5D+00 + 14 0.240917 2 C pz 23 -0.240913 3 C pz + 32 -0.220843 4 C pz 41 0.220773 5 C pz + 31 -0.180307 4 C py 40 -0.180230 5 C py + 13 -0.158706 2 C py 22 -0.158763 3 C py + 59 -0.137599 9 H s 61 0.137684 10 H s + + Vector 16 Occ=2.000000D+00 E=-3.633400D-01 + MO Center= 2.4D-08, -1.5D-05, 4.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.327590 1 N px 12 0.246627 2 C px - 21 0.246625 3 C px 7 0.188451 1 N px - 30 0.176657 4 C px 39 0.176654 5 C px - 48 0.168200 6 C px - - Vector 17 Occ=2.000000D+00 E=-3.487889D-01 - MO Center= 4.9D-08, -1.0D-05, -8.5D-01, r^2= 3.2D+00 + 3 0.327587 1 N px 12 0.246629 2 C px + 21 0.246626 3 C px 7 0.188445 1 N px + 30 0.176658 4 C px 39 0.176655 5 C px + 48 0.168203 6 C px 16 0.138885 2 C px + 25 0.138886 3 C px 52 0.098714 6 C px + + Vector 17 Occ=2.000000D+00 E=-3.487924D-01 + MO Center= 1.1D-07, -1.0D-05, -8.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.377069 6 C pz 63 -0.246414 11 H s - 64 -0.246429 11 H s 14 0.189430 2 C pz - 23 0.189440 3 C pz 32 -0.184029 4 C pz - 41 -0.184035 5 C pz 5 0.174063 1 N pz - - Vector 18 Occ=2.000000D+00 E=-3.380335D-01 - MO Center= -1.6D-08, 1.1D-04, -1.7D-01, r^2= 4.2D+00 + 50 0.377064 6 C pz 63 -0.246414 11 H s + 64 -0.246430 11 H s 14 0.189437 2 C pz + 23 0.189447 3 C pz 32 -0.184031 4 C pz + 41 -0.184037 5 C pz 5 0.174059 1 N pz + 33 0.124296 4 C s 42 0.124307 5 C s + + Vector 18 Occ=2.000000D+00 E=-3.380343D-01 + MO Center= -1.8D-08, 1.2D-04, -1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.298876 6 C py 31 -0.263853 4 C py - 40 -0.263911 5 C py 13 0.211862 2 C py - 22 0.211913 3 C py 4 -0.205848 1 N py - 59 -0.152271 9 H s 60 -0.151717 9 H s - 61 0.152312 10 H s 62 0.151740 10 H s - - Vector 19 Occ=2.000000D+00 E=-2.652797D-01 - MO Center= 2.8D-07, 5.0D-05, -3.4D-01, r^2= 2.7D+00 + 49 0.298877 6 C py 31 -0.263851 4 C py + 40 -0.263909 5 C py 13 0.211864 2 C py + 22 0.211916 3 C py 4 -0.205846 1 N py + 59 -0.152272 9 H s 60 -0.151718 9 H s + 61 0.152312 10 H s 62 0.151741 10 H s + + Vector 19 Occ=2.000000D+00 E=-2.652807D-01 + MO Center= 4.8D-07, 5.0D-05, -3.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.371017 6 C px 3 -0.329585 1 N px - 52 0.244842 6 C px 7 -0.219898 1 N px - 30 0.220738 4 C px 39 0.220790 5 C px - - Vector 20 Occ=2.000000D+00 E=-2.417565D-01 - MO Center= -2.0D-07, -3.8D-05, 3.7D-02, r^2= 3.0D+00 + 48 0.371018 6 C px 3 -0.329586 1 N px + 52 0.244845 6 C px 7 -0.219895 1 N px + 30 0.220734 4 C px 39 0.220786 5 C px + 34 0.149164 4 C px 43 0.149201 5 C px + 12 -0.118593 2 C px 21 -0.118537 3 C px + + Vector 20 Occ=2.000000D+00 E=-2.417581D-01 + MO Center= -5.5D-07, -3.8D-05, 3.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.311663 2 C px 21 -0.311686 3 C px - 30 0.294989 4 C px 39 -0.294950 5 C px - 34 0.211370 4 C px 43 -0.211344 5 C px - 16 0.210070 2 C px 25 -0.210086 3 C px - - Vector 21 Occ=2.000000D+00 E=-1.806581D-01 - MO Center= -1.3D-07, 3.6D-06, 1.2D+00, r^2= 2.1D+00 + 12 0.311667 2 C px 21 -0.311690 3 C px + 30 0.294986 4 C px 39 -0.294947 5 C px + 34 0.211371 4 C px 43 -0.211344 5 C px + 16 0.210069 2 C px 25 -0.210084 3 C px + + Vector 21 Occ=2.000000D+00 E=-1.806558D-01 + MO Center= 3.8D-07, 3.6D-06, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.525268 1 N pz 9 0.385320 1 N pz - 6 0.204271 1 N s 33 0.199360 4 C s - 42 0.199388 5 C s 32 0.179201 4 C pz - 41 0.179204 5 C pz 36 0.163759 4 C pz - 45 0.163769 5 C pz 56 -0.160996 7 H s - - Vector 22 Occ=0.000000D+00 E=-5.876872D-02 - MO Center= 6.9D-07, -1.6D-05, 1.0D-03, r^2= 3.3D+00 + 5 0.525272 1 N pz 9 0.385314 1 N pz + 6 0.204272 1 N s 33 0.199370 4 C s + 42 0.199398 5 C s 32 0.179198 4 C pz + 41 0.179201 5 C pz 36 0.163763 4 C pz + 45 0.163773 5 C pz 56 -0.160999 7 H s + + Vector 22 Occ=0.000000D+00 E=-5.876970D-02 + MO Center= 6.2D-07, -1.6D-05, 1.0D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.396597 4 C px 43 0.396735 5 C px - 16 0.383271 2 C px 25 -0.383138 3 C px - 12 0.341356 2 C px 21 -0.341232 3 C px - 30 -0.334243 4 C px 39 0.334352 5 C px - - Vector 23 Occ=0.000000D+00 E=-5.193632D-02 - MO Center= -1.7D-07, 1.8D-05, -8.2D-02, r^2= 3.1D+00 + 34 -0.396598 4 C px 43 0.396736 5 C px + 16 0.383267 2 C px 25 -0.383133 3 C px + 12 0.341357 2 C px 21 -0.341233 3 C px + 30 -0.334244 4 C px 39 0.334353 5 C px + + Vector 23 Occ=0.000000D+00 E=-5.193774D-02 + MO Center= -6.9D-07, 1.8D-05, -8.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.486608 6 C px 7 0.413818 1 N px - 48 0.392430 6 C px 3 0.383455 1 N px - 34 -0.244928 4 C px 43 -0.244701 5 C px - 16 -0.232448 2 C px 25 -0.232669 3 C px - 12 -0.211112 2 C px 21 -0.211308 3 C px - - Vector 24 Occ=0.000000D+00 E= 6.459614D-02 - MO Center= 1.4D-07, 3.8D-05, -1.3D+00, r^2= 6.8D+00 + 52 0.486610 6 C px 7 0.413816 1 N px + 48 0.392428 6 C px 3 0.383459 1 N px + 34 -0.244932 4 C px 43 -0.244706 5 C px + 16 -0.232443 2 C px 25 -0.232664 3 C px + 12 -0.211112 2 C px 21 -0.211307 3 C px + + Vector 24 Occ=0.000000D+00 E= 6.459366D-02 + MO Center= 2.1D-07, 3.7D-05, -1.3D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.101819 11 H s 60 0.893564 9 H s - 62 0.893530 10 H s 51 -0.639780 6 C s - 33 -0.630581 4 C s 42 -0.630690 5 C s - 56 0.518098 7 H s 58 0.518089 8 H s - 54 0.496707 6 C pz 15 -0.381611 2 C s - - Vector 25 Occ=0.000000D+00 E= 8.605663D-02 - MO Center= -1.2D-06, 1.8D-06, -5.9D-03, r^2= 3.3D+00 + 64 1.101878 11 H s 60 0.893557 9 H s + 62 0.893525 10 H s 51 -0.639853 6 C s + 33 -0.630559 4 C s 42 -0.630667 5 C s + 56 0.518051 7 H s 58 0.518042 8 H s + 54 0.496731 6 C pz 15 -0.381575 2 C s + + Vector 25 Occ=0.000000D+00 E= 8.605558D-02 + MO Center= -5.1D-08, 2.0D-06, -5.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -0.488773 6 C px 34 0.482996 4 C px - 43 0.482996 5 C px 16 -0.459443 2 C px - 25 -0.459441 3 C px 7 0.433833 1 N px - 3 0.337310 1 N px 30 0.310895 4 C px - 39 0.310893 5 C px 12 -0.307752 2 C px - - Vector 26 Occ=0.000000D+00 E= 1.059989D-01 - MO Center= -5.5D-08, -1.9D-04, -1.4D-01, r^2= 8.8D+00 + 43 0.482997 5 C px 16 -0.459439 2 C px + 25 -0.459437 3 C px 7 0.433832 1 N px + 3 0.337313 1 N px 30 0.310893 4 C px + 39 0.310892 5 C px 12 -0.307755 2 C px + + Vector 26 Occ=0.000000D+00 E= 1.059981D-01 + MO Center= -9.5D-08, -1.9D-04, -1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.127203 9 H s 62 -1.126946 10 H s - 56 -0.927447 7 H s 58 0.926968 8 H s - 33 0.855600 4 C s 42 -0.855659 5 C s - 15 0.604675 2 C s 24 -0.604308 3 C s - 35 -0.456962 4 C py 44 -0.457171 5 C py - - Vector 27 Occ=0.000000D+00 E= 1.189299D-01 - MO Center= 4.1D-07, 1.9D-04, 3.3D-01, r^2= 8.3D+00 + 60 1.127249 9 H s 62 -1.126993 10 H s + 56 -0.927393 7 H s 58 0.926915 8 H s + 33 0.855660 4 C s 42 -0.855720 5 C s + 15 0.604620 2 C s 24 -0.604253 3 C s + 35 -0.456987 4 C py 44 -0.457197 5 C py + + Vector 27 Occ=0.000000D+00 E= 1.189297D-01 + MO Center= 4.6D-08, 1.9D-04, 3.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 1.508027 6 C s 56 1.199320 7 H s - 58 1.199522 8 H s 15 -1.116538 2 C s - 24 -1.116686 3 C s 64 -0.995934 11 H s - 6 0.565340 1 N s 18 -0.436135 2 C pz - 27 -0.436195 3 C pz 35 -0.409350 4 C py - - Vector 28 Occ=0.000000D+00 E= 1.388545D-01 - MO Center= 8.5D-07, -9.5D-03, -1.2D+00, r^2= 7.4D+00 + 51 1.508114 6 C s 56 1.199272 7 H s + 58 1.199473 8 H s 15 -1.116565 2 C s + 24 -1.116713 3 C s 64 -0.996013 11 H s + 6 0.565403 1 N s 18 -0.436112 2 C pz + 27 -0.436172 3 C pz 35 -0.409284 4 C py + + Vector 28 Occ=0.000000D+00 E= 1.388526D-01 + MO Center= 6.9D-08, -9.5D-03, -1.2D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 -1.280007 11 H s 60 1.194768 9 H s - 62 1.200507 10 H s 51 1.072803 6 C s - 6 0.769821 1 N s 54 -0.767532 6 C pz - 33 -0.693263 4 C s 56 -0.690479 7 H s - 42 -0.684876 5 C s 58 -0.684344 8 H s - - Vector 29 Occ=0.000000D+00 E= 1.394349D-01 - MO Center= 1.1D-07, 9.5D-03, 2.0D-01, r^2= 8.4D+00 + 64 -1.279925 11 H s 60 1.194809 9 H s + 62 1.200542 10 H s 51 1.072625 6 C s + 6 0.769717 1 N s 54 -0.767533 6 C pz + 33 -0.693220 4 C s 56 -0.690578 7 H s + 42 -0.684841 5 C s 58 -0.684449 8 H s + + Vector 29 Occ=0.000000D+00 E= 1.394346D-01 + MO Center= -1.9D-07, 9.5D-03, 2.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.367867 4 C s 42 -1.371867 5 C s - 15 -1.142271 2 C s 24 1.141796 3 C s - 56 1.070077 7 H s 58 -1.074207 8 H s - 60 0.939656 9 H s 62 -0.932530 10 H s - 26 0.595172 3 C py 17 0.591462 2 C py - - Vector 30 Occ=0.000000D+00 E= 2.033588D-01 - MO Center= -3.4D-07, -5.2D-05, 3.3D-02, r^2= 5.2D+00 + 33 1.367855 4 C s 42 -1.371851 5 C s + 15 -1.142300 2 C s 24 1.141826 3 C s + 56 1.070110 7 H s 58 -1.074237 8 H s + 60 0.939596 9 H s 62 -0.932477 10 H s + 26 0.595173 3 C py 17 0.591467 2 C py + + Vector 30 Occ=0.000000D+00 E= 2.033571D-01 + MO Center= 1.8D-06, -5.3D-05, 3.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.340442 1 N s 54 1.279209 6 C pz - 64 1.103156 11 H s 17 -1.054736 2 C py - 26 1.054878 3 C py 51 0.956463 6 C s - 15 -0.829853 2 C s 24 -0.829943 3 C s - 9 -0.746496 1 N pz 35 -0.647040 4 C py - - Vector 31 Occ=0.000000D+00 E= 2.400873D-01 - MO Center= -1.2D-07, -2.6D-04, -3.6D-01, r^2= 5.3D+00 + 6 2.340407 1 N s 54 1.279211 6 C pz + 64 1.103125 11 H s 17 -1.054724 2 C py + 26 1.054866 3 C py 51 0.956559 6 C s + 15 -0.829858 2 C s 24 -0.829949 3 C s + 9 -0.746493 1 N pz 35 -0.647064 4 C py + + Vector 31 Occ=0.000000D+00 E= 2.400857D-01 + MO Center= -2.1D-07, -2.6D-04, -3.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.136856 4 C s 42 -2.136834 5 C s - 18 1.455312 2 C pz 27 -1.454820 3 C pz - 53 1.447119 6 C py 35 1.014136 4 C py - 44 1.014936 5 C py 56 -0.820767 7 H s - 58 0.820539 8 H s 36 0.693368 4 C pz - - Vector 32 Occ=0.000000D+00 E= 2.563231D-01 - MO Center= -2.9D-07, 5.9D-04, -2.6D-01, r^2= 4.6D+00 + 33 2.136845 4 C s 42 -2.136823 5 C s + 18 1.455282 2 C pz 27 -1.454790 3 C pz + 53 1.447143 6 C py 35 1.014149 4 C py + 44 1.014950 5 C py 56 -0.820775 7 H s + 58 0.820547 8 H s 36 0.693356 4 C pz + + Vector 32 Occ=0.000000D+00 E= 2.563218D-01 + MO Center= -8.4D-08, 5.9D-04, -2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.288791 6 C s 6 -1.534223 1 N s - 36 1.235280 4 C pz 45 1.236496 5 C pz - 18 1.138677 2 C pz 27 1.139511 3 C pz - 35 -0.997927 4 C py 44 0.997441 5 C py - 17 0.691477 2 C py 26 -0.690789 3 C py - - Vector 33 Occ=0.000000D+00 E= 2.763559D-01 - MO Center= -2.9D-07, -3.2D-04, 4.7D-02, r^2= 4.5D+00 + 51 2.288756 6 C s 6 -1.534270 1 N s + 36 1.235277 4 C pz 45 1.236492 5 C pz + 18 1.138675 2 C pz 27 1.139510 3 C pz + 35 -0.997907 4 C py 44 0.997420 5 C py + 17 0.691495 2 C py 26 -0.690807 3 C py + + Vector 33 Occ=0.000000D+00 E= 2.763543D-01 + MO Center= 2.1D-08, -3.2D-04, 4.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.234469 2 C s 24 -2.234065 3 C s - 8 1.400444 1 N py 36 -1.393606 4 C pz - 45 1.392783 5 C pz 53 1.341573 6 C py - 17 1.019824 2 C py 26 1.020169 3 C py - 33 0.491257 4 C s 42 -0.491240 5 C s - - Vector 34 Occ=0.000000D+00 E= 3.993385D-01 - MO Center= -3.3D-06, -2.4D-06, -5.0D-02, r^2= 3.8D+00 + 15 2.234449 2 C s 24 -2.234046 3 C s + 8 1.400428 1 N py 36 -1.393607 4 C pz + 45 1.392786 5 C pz 53 1.341603 6 C py + 17 1.019810 2 C py 26 1.020154 3 C py + 33 0.491291 4 C s 42 -0.491274 5 C s + + Vector 34 Occ=0.000000D+00 E= 3.993373D-01 + MO Center= 6.6D-06, -2.5D-06, -5.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.646709 6 C s 33 -3.099581 4 C s - 42 -3.099890 5 C s 15 2.762220 2 C s - 24 2.761988 3 C s 54 2.470388 6 C pz - 35 -2.311021 4 C py 44 2.311660 5 C py - 6 -2.289358 1 N s 17 1.557388 2 C py - - Vector 35 Occ=0.000000D+00 E= 4.121680D-01 - MO Center= 3.9D-07, 3.3D-05, -1.4D-02, r^2= 5.7D+00 + 51 3.646730 6 C s 33 -3.099586 4 C s + 42 -3.099896 5 C s 15 2.762213 2 C s + 24 2.761982 3 C s 54 2.470403 6 C pz + 35 -2.311032 4 C py 44 2.311670 5 C py + 6 -2.289367 1 N s 17 1.557394 2 C py + + Vector 35 Occ=0.000000D+00 E= 4.121682D-01 + MO Center= 2.3D-07, 3.3D-05, -1.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.067797 6 C py 18 -1.860208 2 C pz - 27 1.860650 3 C pz 8 -1.579270 1 N py - 36 -1.572936 4 C pz 45 1.573241 5 C pz - 17 -1.500435 2 C py 26 -1.500215 3 C py - 35 1.369057 4 C py 44 1.368278 5 C py - - Vector 36 Occ=0.000000D+00 E= 4.560849D-01 - MO Center= 4.8D-06, -1.7D-05, -1.3D-01, r^2= 3.6D+00 + 53 3.067795 6 C py 18 -1.860213 2 C pz + 27 1.860655 3 C pz 8 -1.579275 1 N py + 36 -1.572939 4 C pz 45 1.573245 5 C pz + 17 -1.500437 2 C py 26 -1.500217 3 C py + 35 1.369046 4 C py 44 1.368267 5 C py + + Vector 36 Occ=0.000000D+00 E= 4.560834D-01 + MO Center= -6.7D-06, -1.7D-05, -1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.494849 2 C px 21 0.494848 3 C px - 16 -0.466667 2 C px 25 -0.466655 3 C px - 48 0.444219 6 C px 30 0.439618 4 C px - 39 0.439605 5 C px 52 -0.344899 6 C px - 34 -0.274211 4 C px 43 -0.274208 5 C px - - Vector 37 Occ=0.000000D+00 E= 4.994047D-01 - MO Center= 1.9D-06, -1.7D-04, -6.4D-01, r^2= 4.0D+00 + 12 0.494849 2 C px 21 0.494847 3 C px + 16 -0.466672 2 C px 25 -0.466660 3 C px + 48 0.444222 6 C px 30 0.439617 4 C px + 39 0.439604 5 C px 52 -0.344907 6 C px + 34 -0.274204 4 C px 43 -0.274200 5 C px + + Vector 37 Occ=0.000000D+00 E= 4.994026D-01 + MO Center= 9.0D-07, -1.7D-04, -6.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.240981 4 C pz 45 -1.241165 5 C pz - 8 1.140694 1 N py 35 -0.853169 4 C py - 44 -0.852504 5 C py 18 0.809182 2 C pz - 27 -0.809248 3 C pz 17 0.741617 2 C py - 26 0.741427 3 C py 49 -0.652744 6 C py - - Vector 38 Occ=0.000000D+00 E= 5.293842D-01 - MO Center= 2.4D-06, 2.6D-04, 3.0D-01, r^2= 3.3D+00 + 36 1.240995 4 C pz 45 -1.241178 5 C pz + 8 1.140702 1 N py 35 -0.853177 4 C py + 44 -0.852513 5 C py 18 0.809201 2 C pz + 27 -0.809266 3 C pz 17 0.741625 2 C py + 26 0.741435 3 C py 49 -0.652750 6 C py + + Vector 38 Occ=0.000000D+00 E= 5.293816D-01 + MO Center= 9.2D-06, 2.6D-04, 3.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.830038 4 C py 44 -0.830546 5 C py - 51 -0.787525 6 C s 33 0.673047 4 C s - 42 0.673338 5 C s 13 -0.549041 2 C py - 22 0.549170 3 C py 54 -0.383284 6 C pz - 11 -0.322904 2 C s 20 -0.322915 3 C s - + 35 0.830028 4 C py 44 -0.830535 5 C py + 51 -0.787515 6 C s 33 0.673071 4 C s + 42 0.673363 5 C s 13 -0.549052 2 C py + 22 0.549181 3 C py 54 -0.383303 6 C pz + 11 -0.322928 2 C s 20 -0.322939 3 C s + + Vector 39 Occ=0.000000D+00 E= 5.401369D-01 + MO Center= -1.6D-06, -3.6D-04, -3.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.556754 4 C px 39 -0.557140 5 C px + 34 -0.545833 4 C px 43 0.546337 5 C px + 12 0.511848 2 C px 21 -0.511137 3 C px + 16 -0.508384 2 C px 25 0.507341 3 C px + + Vector 40 Occ=0.000000D+00 E= 5.427225D-01 + MO Center= -1.4D-05, 3.9D-04, -3.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.720364 2 C px 25 0.721076 3 C px + 52 -0.709392 6 C px 48 0.698696 6 C px + 12 -0.499928 2 C px 21 -0.500639 3 C px + 34 -0.300846 4 C px 43 -0.300058 5 C px + 30 0.242073 4 C px 39 0.241279 5 C px + + Vector 41 Occ=0.000000D+00 E= 5.558303D-01 + MO Center= 1.1D-06, -9.0D-05, -2.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.567428 6 C s 11 0.512178 2 C s + 20 0.512137 3 C s 18 0.415640 2 C pz + 27 0.415759 3 C pz 33 -0.417060 4 C s + 42 -0.417334 5 C s 14 -0.405457 2 C pz + 23 -0.405399 3 C pz 50 0.390978 6 C pz + + Vector 42 Occ=0.000000D+00 E= 5.811360D-01 + MO Center= 1.9D-08, 1.9D-03, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.829150 4 C pz 45 0.827062 5 C pz + 63 0.523437 11 H s 51 -0.505935 6 C s + 47 0.472272 6 C s 18 0.439134 2 C pz + 27 0.439382 3 C pz 32 -0.433463 4 C pz + 41 -0.433144 5 C pz 29 0.419560 4 C s + + Vector 43 Occ=0.000000D+00 E= 5.830688D-01 + MO Center= -1.5D-07, -1.9D-03, 7.8D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.266399 6 C py 8 -0.630662 1 N py + 15 -0.627768 2 C s 24 0.626220 3 C s + 14 -0.542023 2 C pz 23 0.541336 3 C pz + 35 0.541516 4 C py 44 0.541527 5 C py + 45 0.537511 5 C pz 36 -0.534346 4 C pz + + Vector 44 Occ=0.000000D+00 E= 5.945807D-01 + MO Center= 2.4D-06, 4.9D-05, 7.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.919574 2 C px 25 -0.919589 3 C px + 34 -0.867790 4 C px 43 0.867847 5 C px + 12 -0.551729 2 C px 21 0.551737 3 C px + 30 0.518549 4 C px 39 -0.518582 5 C px + + Vector 45 Occ=0.000000D+00 E= 6.125188D-01 + MO Center= -6.2D-07, -3.8D-04, 8.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.067004 1 N s 5 0.730232 1 N pz + 18 -0.679607 2 C pz 27 -0.679478 3 C pz + 33 -0.598376 4 C s 42 -0.597947 5 C s + 51 -0.584310 6 C s 54 0.541111 6 C pz + 9 -0.523650 1 N pz 17 -0.522507 2 C py + + Vector 46 Occ=0.000000D+00 E= 6.245818D-01 + MO Center= 3.8D-07, -6.4D-05, -7.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.424947 6 C px 34 -1.163108 4 C px + 43 -1.163014 5 C px 48 -0.658229 6 C px + 30 0.547988 4 C px 39 0.547924 5 C px + 16 0.417670 2 C px 25 0.417648 3 C px + 3 -0.265607 1 N px 12 -0.136012 2 C px + + Vector 47 Occ=0.000000D+00 E= 6.321286D-01 + MO Center= -7.9D-07, 3.7D-04, 6.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.832604 4 C s 42 -0.832730 5 C s + 18 0.634781 2 C pz 27 -0.635093 3 C pz + 14 -0.459772 2 C pz 23 0.459867 3 C pz + 49 0.430688 6 C py 8 -0.411441 1 N py + 11 -0.412538 2 C s 20 0.412699 3 C s + + Vector 48 Occ=0.000000D+00 E= 7.686694D-01 + MO Center= -8.8D-06, -1.5D-04, -1.3D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 3.588247 6 C pz 35 -2.813164 4 C py + 44 2.813073 5 C py 33 -2.286211 4 C s + 42 -2.285948 5 C s 51 2.023559 6 C s + 36 -1.926723 4 C pz 45 -1.926449 5 C pz + 64 1.916035 11 H s 60 -1.829360 9 H s + + Vector 49 Occ=0.000000D+00 E= 7.865056D-01 + MO Center= 7.5D-08, 3.4D-04, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.796395 2 C py 26 1.796555 3 C py + 35 -1.771696 4 C py 44 -1.772408 5 C py + 56 1.635958 7 H s 58 -1.636018 8 H s + 60 1.473710 9 H s 62 -1.473130 10 H s + 18 -1.347324 2 C pz 27 1.347722 3 C pz + + Vector 50 Occ=0.000000D+00 E= 7.962825D-01 + MO Center= 7.6D-06, -1.3D-06, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.650085 1 N px 3 -0.933349 1 N px + 16 -0.867665 2 C px 25 -0.867700 3 C px + 34 0.529145 4 C px 43 0.529161 5 C px + 52 -0.502221 6 C px 12 0.166531 2 C px + 21 0.166552 3 C px 48 0.153888 6 C px + + Vector 51 Occ=0.000000D+00 E= 8.197586D-01 + MO Center= -3.1D-07, -3.7D-05, -1.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.613796 11 H s 18 1.589747 2 C pz + 27 1.589796 3 C pz 56 -1.558807 7 H s + 58 -1.558809 8 H s 54 1.434549 6 C pz + 17 -1.330190 2 C py 26 1.330152 3 C py + 51 -0.901780 6 C s 9 -0.891154 1 N pz + + Vector 52 Occ=0.000000D+00 E= 8.339221D-01 + MO Center= -3.8D-07, -2.2D-04, 6.2D-04, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.078030 2 C s 24 -2.077986 3 C s + 33 1.731248 4 C s 42 -1.731094 5 C s + 60 1.282501 9 H s 62 -1.282793 10 H s + 53 1.182264 6 C py 56 -1.147456 7 H s + 58 1.147445 8 H s 36 -1.118101 4 C pz + + Vector 53 Occ=0.000000D+00 E= 8.691797D-01 + MO Center= -5.2D-07, 7.1D-05, -3.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.140815 6 C s 33 1.761801 4 C s + 42 1.762014 5 C s 18 1.448390 2 C pz + 27 1.448519 3 C pz 64 -1.136392 11 H s + 9 -1.099447 1 N pz 35 -0.961929 4 C py + 44 0.961693 5 C py 60 -0.934964 9 H s + + Vector 54 Occ=0.000000D+00 E= 9.143460D-01 + MO Center= 1.4D-07, 4.5D-04, -7.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.400281 6 C py 36 -2.545614 4 C pz + 45 2.546135 5 C pz 35 2.063522 4 C py + 44 2.063709 5 C py 15 2.023754 2 C s + 24 -2.024585 3 C s 33 1.902488 4 C s + 42 -1.902319 5 C s 18 -1.139883 2 C pz + + Vector 55 Occ=0.000000D+00 E= 9.298732D-01 + MO Center= 9.7D-07, -3.2D-04, -4.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.781212 2 C s 24 2.780163 3 C s + 51 -2.711173 6 C s 36 -1.460133 4 C pz + 45 -1.459126 5 C pz 47 1.156053 6 C s + 11 -1.004544 2 C s 20 -1.004187 3 C s + 33 -0.916527 4 C s 42 -0.917213 5 C s + + Vector 56 Occ=0.000000D+00 E= 9.492700D-01 + MO Center= -9.1D-07, -4.4D-05, 8.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.100396 2 C s 24 2.100812 3 C s + 18 -1.489572 2 C pz 27 -1.489585 3 C pz + 9 1.341346 1 N pz 36 -1.286213 4 C pz + 45 -1.286185 5 C pz 33 -1.074245 4 C s + 42 -1.074634 5 C s 51 -0.827118 6 C s + + Vector 57 Occ=0.000000D+00 E= 9.883911D-01 + MO Center= -3.9D-08, -1.5D-04, 6.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.993091 1 N py 17 2.666460 2 C py + 26 2.666289 3 C py 53 -2.057990 6 C py + 36 2.014147 4 C pz 45 -2.013963 5 C pz + 18 1.082614 2 C pz 27 -1.082736 3 C pz + 35 -0.834581 4 C py 44 -0.834145 5 C py + + Vector 58 Occ=0.000000D+00 E= 1.042141D+00 + MO Center= -1.1D-06, 4.4D-05, -2.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.128255 4 C s 42 -4.128259 5 C s + 15 -3.331811 2 C s 24 3.331837 3 C s + 53 1.937185 6 C py 8 -1.279760 1 N py + 29 -1.114768 4 C s 38 1.114837 5 C s + 11 0.967626 2 C s 20 -0.967644 3 C s + + Vector 59 Occ=0.000000D+00 E= 1.110170D+00 + MO Center= 9.1D-07, -3.5D-05, 1.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.710489 6 C s 33 -1.931876 4 C s + 42 -1.931469 5 C s 35 -1.878715 4 C py + 44 1.878843 5 C py 17 1.799977 2 C py + 26 -1.800424 3 C py 6 -0.913245 1 N s + 18 -0.915671 2 C pz 27 -0.915433 3 C pz + + Vector 60 Occ=0.000000D+00 E= 1.116096D+00 + MO Center= -9.0D-09, 3.9D-05, -9.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -3.066231 6 C s 33 2.874031 4 C s + 42 2.873876 5 C s 47 1.205340 6 C s + 15 -1.169755 2 C s 24 -1.169704 3 C s + 29 -0.927756 4 C s 38 -0.927785 5 C s + 17 0.847894 2 C py 26 -0.848369 3 C py + + Vector 61 Occ=0.000000D+00 E= 1.214067D+00 + MO Center= -4.2D-07, 3.7D-05, -5.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.549544 1 N py 15 2.929618 2 C s + 24 -2.929062 3 C s 35 -2.361291 4 C py + 44 -2.360995 5 C py 17 1.775262 2 C py + 26 1.774592 3 C py 18 1.258375 2 C pz + 27 -1.259015 3 C pz 36 -0.855632 4 C pz + + Vector 62 Occ=0.000000D+00 E= 1.388050D+00 + MO Center= 2.7D-06, 9.6D-05, -3.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.317629 6 C s 54 4.914013 6 C pz + 33 -4.069930 4 C s 42 -4.071700 5 C s + 35 -2.697755 4 C py 44 2.698688 5 C py + 6 2.518688 1 N s 36 -1.835294 4 C pz + 45 -1.836151 5 C pz 64 1.206938 11 H s + + Vector 63 Occ=0.000000D+00 E= 1.426442D+00 + MO Center= -3.0D-07, -1.2D-04, 6.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.789202 2 C pz 27 -2.788879 3 C pz + 33 2.746174 4 C s 42 -2.743477 5 C s + 8 2.149723 1 N py 35 1.984216 4 C py + 44 1.982736 5 C py 17 -1.910214 2 C py + 26 -1.910348 3 C py 36 1.537796 4 C pz + + Vector 64 Occ=0.000000D+00 E= 1.762422D+00 + MO Center= -1.4D-06, 4.7D-05, 3.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -8.920236 6 C s 6 8.714291 1 N s + 33 7.796885 4 C s 42 7.796786 5 C s + 15 -6.350193 2 C s 24 -6.350367 3 C s + 54 -5.375225 6 C pz 35 4.904322 4 C py + 44 -4.904767 5 C py 17 -3.646223 2 C py + center of mass -------------- - x = -0.00000013 y = -0.00000017 z = 0.02650947 + x = -0.00000011 y = -0.00000017 z = 0.02650948 moments of inertia (a.u.) ------------------ - 620.178506718247 -0.000004686361 -0.000003116520 - -0.000004686361 304.286636034043 0.010353240406 - -0.000003116520 0.010353240406 315.891870684207 - + 620.178518927483 0.000000429616 -0.000002970267 + 0.000000429616 304.286642138272 0.010353444329 + -0.000002970267 0.010353444329 315.891876789216 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -21.000000 42.000000 - - 1 1 0 0 -0.000003 0.000001 0.000001 -0.000005 - 1 0 1 0 -0.000016 -0.000004 -0.000004 -0.000008 - 1 0 0 1 -0.866522 0.057360 0.057360 -0.981242 - - 2 2 0 0 -27.832279 -13.916140 -13.916140 0.000000 - 2 1 1 0 0.000002 0.000000 0.000000 0.000002 - 2 1 0 1 -0.000004 -0.000003 -0.000003 0.000001 - 2 0 2 0 -21.258396 -105.805987 -105.805987 190.353577 + 0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000 + + 1 1 0 0 -0.000002 0.000001 0.000001 -0.000004 + 1 0 1 0 -0.000015 -0.000003 -0.000003 -0.000008 + 1 0 0 1 -0.866432 0.057404 0.057404 -0.981241 + + 2 2 0 0 -27.832253 -13.916127 -13.916127 0.000000 + 2 1 1 0 0.000001 0.000001 0.000001 -0.000000 + 2 1 0 1 -0.000007 -0.000004 -0.000004 0.000001 + 2 0 2 0 -21.258368 -105.805974 -105.805974 190.353581 2 0 1 1 -0.000411 0.002622 0.002622 -0.005655 - 2 0 0 2 -26.815195 -100.774088 -100.774088 174.732981 - + 2 0 0 2 -26.815137 -100.774060 -100.774060 174.732984 + NWChem TDDFT Module ------------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + General Information ------------------- - No. of orbitals : 128 - Alpha orbitals : 64 - Beta orbitals : 64 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 64 + No. of orbitals : 128 + Alpha orbitals : 64 + Beta orbitals : 64 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 64 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 42 - Alpha electrons : 21 - Beta electrons : 21 - No. of roots : 2 - Max subspacesize : 4400 - Max iterations : 100 - Target root : 1 + No. of electrons : 42 + Alpha electrons : 21 + Beta electrons : 21 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 Target symmetry : a Symmetry restriction : off Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104853504 doubles - Available MA space size is 26205236 doubles + Available GA space size is 5033160704 doubles + Available MA space size is 19913300 doubles Length of a trial vector is 903 Estimated peak GA usage is 15978332 doubles Estimated peak MA usage is 3000 doubles - + 2 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -1715,99 +2393,118 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 2 0 0.65E-01 0.10+100 5.3 - 2 4 0 0.12E-01 0.26E-02 5.4 - 3 8 0 0.27E-02 0.99E-04 8.3 - 4 12 0 0.82E-03 0.34E-05 8.5 - 5 16 1 0.35E-03 0.14E-06 9.2 - 6 18 1 0.15E-03 0.25E-07 5.4 - 7 20 2 0.54E-04 0.35E-08 5.5 + 1 2 0 0.65E-01 0.10+100 0.7 + 2 4 0 0.12E-01 0.26E-02 0.5 + 3 8 0 0.27E-02 0.99E-04 0.5 + 4 12 0 0.82E-03 0.34E-05 0.6 + 5 16 1 0.34E-03 0.14E-06 0.7 + 6 18 1 0.13E-03 0.24E-07 0.3 + 7 20 2 0.50E-04 0.26E-08 0.5 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -245.980342880408 a.u. - + + Ground state a -245.980342965599 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.123438904 a.u. 3.3589 eV + Root 1 singlet a 0.123435626 a.u. 3.3589 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00001 Y 0.00002 Z 0.00000 - Transition Moments XX 0.00000 XY -0.19785 XZ 0.00007 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 21 a --- Virt. 22 a 0.99987 X + Transition Moments X -0.00001 Y -0.00002 Z 0.00000 + Transition Moments XX 0.00000 XY 0.19785 XZ -0.00007 + Transition Moments YY 0.00001 YZ -0.00000 ZZ -0.00001 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000004 + Magnetic Dipole 0.0000000103 + Total Oscillator Strength 0.0000000107 + + Occ. 21 a --- Virt. 22 a -0.99987 X ---------------------------------------------------------------------------- - Root 2 singlet a 0.141631638 a.u. 3.8540 eV + Root 2 singlet a 0.141628209 a.u. 3.8539 eV ---------------------------------------------------------------------------- - Transition Moments X -0.16989 Y -0.00001 Z -0.00001 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.68224 - Transition Moments YY -0.00006 YZ 0.00000 ZZ 0.00006 - Dipole Oscillator Strength 0.00273 - - Occ. 21 a --- Virt. 23 a 0.99811 X - Occ. 21 a --- Virt. 25 a -0.07339 X - + Transition Moments X 0.16989 Y 0.00002 Z 0.00001 + Transition Moments XX 0.00000 XY -0.00001 XZ 0.68226 + Transition Moments YY 0.00004 YZ 0.00000 ZZ -0.00005 + Dipole Oscillator Strength 0.0027250842 + Electric Quadrupole 0.0000000070 + Magnetic Dipole 0.0000007404 + Total Oscillator Strength 0.0027258316 + + Occ. 21 a --- Virt. 23 a -0.99811 X + Occ. 21 a --- Virt. 25 a 0.07339 X + Target root = 1 Target symmetry = a - Ground state energy = -245.980342880408 - Excitation energy = 0.123438904351 - Excited state energy = -245.856903976057 + Ground state energy = -245.980342965599 + Excitation energy = 0.123435626067 + Excited state energy = -245.856907339531 + + stored tddft:energy -245.856907339531 + fn_civecs: + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + - fn_civecs: ./tddftgrad_pyridine_opt.civecs_singlet - - CI vectors are stored in ./tddftgrad_pyridine_opt.civecs_ + CI vectors are stored in /dev/shm/tddftgrad_pyridine_opt. Line search: - step= 1.00 grad=-2.8D-02 hess= 9.8D-03 energy= -245.856904 mode=downhill - new step= 1.44 predicted energy= -245.858825 + step= 1.00 grad=-2.8D-02 hess= 9.8D-03 energy= -245.856907 mode=downhill + new step= 1.44 predicted energy= -245.858832 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.00000011 -0.00002043 1.30104410 - 2 C 6.0000 -0.00000007 -1.19317017 0.74904356 - 3 C 6.0000 -0.00000004 1.19309781 0.74897579 - 4 C 6.0000 -0.00000026 -1.24528949 -0.71004167 - 5 C 6.0000 -0.00000015 1.24536348 -0.71010421 - 6 C 6.0000 -0.00000005 0.00002071 -1.36201623 - 7 H 1.0000 0.00000029 -2.08025755 1.38633350 - 8 H 1.0000 0.00000017 2.08017595 1.38627860 - 9 H 1.0000 -0.00000008 2.20619893 -1.21966797 - 10 H 1.0000 -0.00000011 -2.20611231 -1.21962925 - 11 H 1.0000 0.00000041 -0.00000694 -2.45962665 - + 1 N 7.0000 0.00000002 -0.00002045 1.30100422 + 2 C 6.0000 -0.00000014 -1.19318153 0.74905317 + 3 C 6.0000 -0.00000009 1.19310916 0.74898538 + 4 C 6.0000 -0.00000020 -1.24530327 -0.71005421 + 5 C 6.0000 -0.00000025 1.24537727 -0.71011678 + 6 C 6.0000 0.00000006 0.00002072 -1.36200845 + 7 H 1.0000 0.00000017 -2.08025614 1.38635787 + 8 H 1.0000 0.00000033 2.08017452 1.38630295 + 9 H 1.0000 -0.00000028 2.20621136 -1.21967702 + 10 H 1.0000 -0.00000013 -2.20612471 -1.21963828 + 11 H 1.0000 0.00000051 -0.00000693 -2.45961930 + Atomic Mass ----------- - + N 14.003070 C 12.000000 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 203.8925497131 + Effective nuclear repulsion energy (a.u.) 203.8922009412 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000066775 -0.0000205770 -1.3678964153 - - + -0.0000056593 -0.0000206689 -1.3683307892 + + NWChem DFT Module ----------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1820,7 +2517,7 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1836,15 +2533,15 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G This is a Direct SCF calculation. AO basis - number of functions: 64 number of shells: 40 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -1858,13 +2555,13 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Grid pruning is: on Number of quadrature shells: 910 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -1873,432 +2570,760 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G dE on: start ASAP start dE off: 2 iters 500 iters 500 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : TDDFT/LDA geometry optimization of Pyridine with 6-31G - Time after variat. SCF: 237.7 - Time prior to 1st pass: 237.7 + Time after variat. SCF: 19.1 + Time prior to 1st pass: 19.1 - Grid_pts file = ./tddftgrad_pyridine_opt.gridpts.0 + Grid_pts file = /dev/shm/tddftgrad_pyridine_opt.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 120 Max. recs in file = 90544 + Max. records in memory = 4 Max. recs in file = 5277345 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.62 11623066 + Heap Space remaining (MW): 6.76 6757158 Stack Space remaining (MW): 13.11 13106548 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -245.9711513329 -4.50D+02 3.11D-03 5.45D-03 240.5 - d= 0,ls=0.0,diis 2 -245.9722793145 -1.13D-03 1.00D-03 1.43D-03 242.8 - d= 0,ls=0.0,diis 3 -245.9720331626 2.46D-04 8.49D-04 3.22D-03 245.0 - d= 0,ls=0.0,diis 4 -245.9724294268 -3.96D-04 1.51D-04 8.09D-05 247.2 - d= 0,ls=0.0,diis 5 -245.9724419698 -1.25D-05 4.49D-05 7.91D-06 249.4 - d= 0,ls=0.0,diis 6 -245.9724429451 -9.75D-07 1.13D-05 6.23D-07 251.6 - d= 0,ls=0.0,diis 7 -245.9724430299 -8.47D-08 2.14D-06 3.20D-08 253.9 + d= 0,ls=0.0,diis 1 -245.9711383446 -4.50D+02 3.11D-03 5.46D-03 19.2 + d= 0,ls=0.0,diis 2 -245.9722689970 -1.13D-03 1.00D-03 1.43D-03 19.2 + d= 0,ls=0.0,diis 3 -245.9720228553 2.46D-04 8.49D-04 3.23D-03 19.3 + d= 0,ls=0.0,diis 4 -245.9724192240 -3.96D-04 1.51D-04 8.11D-05 19.3 + d= 0,ls=0.0,diis 5 -245.9724317893 -1.26D-05 4.49D-05 7.93D-06 19.4 + d= 0,ls=0.0,diis 6 -245.9724327680 -9.79D-07 1.13D-05 6.27D-07 19.4 + d= 0,ls=0.0,diis 7 -245.9724328533 -8.53D-08 2.14D-06 3.22D-08 19.4 - Total DFT energy = -245.972443029865 - One electron energy = -737.216167393044 - Coulomb energy = 320.901214475488 - Exchange-Corr. energy = -33.550039825368 - Nuclear repulsion energy = 203.892549713059 + Total DFT energy = -245.972432853302 + One electron energy = -737.215477603842 + Coulomb energy = 320.900873093040 + Exchange-Corr. energy = -33.550029283670 + Nuclear repulsion energy = 203.892200941169 - Numeric. integr. density = 41.999999941887 - - Total iterative time = 16.1s + Numeric. integr. density = 41.999999940004 + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 6 Occ=2.000000D+00 E=-9.802355D+00 + + Vector 1 Occ=2.000000D+00 E=-1.385385D+01 + MO Center= 1.9D-08, -2.0D-05, 1.3D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.994501 1 N s 6 -0.047336 1 N s + 2 0.041159 1 N s + + Vector 2 Occ=2.000000D+00 E=-9.824383D+00 + MO Center= -1.2D-07, -1.5D-01, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.744965 2 C s 19 -0.658184 3 C s + 11 0.032962 2 C s 20 -0.029331 3 C s + + Vector 3 Occ=2.000000D+00 E=-9.824348D+00 + MO Center= -1.1D-07, 1.5D-01, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.744786 3 C s 10 0.657981 2 C s + 20 0.031270 3 C s 11 0.027416 2 C s + + Vector 4 Occ=2.000000D+00 E=-9.804754D+00 + MO Center= 5.9D-08, 2.4D-05, -1.4D+00, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.992836 6 C s 47 0.043935 6 C s + 51 -0.039831 6 C s 28 0.034953 4 C s + 37 0.034993 5 C s + + Vector 5 Occ=2.000000D+00 E=-9.802366D+00 + MO Center= -2.3D-07, 3.7D-01, -7.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.800258 5 C s 28 -0.589732 4 C s + 38 0.035668 5 C s 42 -0.031168 5 C s + 29 -0.026224 4 C s + + Vector 6 Occ=2.000000D+00 E=-9.802357D+00 MO Center= -2.2D-07, -3.7D-01, -7.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.799674 4 C s 37 0.588624 5 C s - + 28 0.799558 4 C s 37 0.588779 5 C s + 46 -0.049072 6 C s 33 -0.038210 4 C s + 29 0.035832 4 C s 42 -0.030334 5 C s + 51 0.027241 6 C s 38 0.026446 5 C s + Vector 7 Occ=2.000000D+00 E=-8.695744D-01 MO Center= -1.4D-07, -4.4D-05, 7.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.368394 1 N s 2 0.328548 1 N s + 6 0.368398 1 N s 2 0.328552 1 N s 11 0.187009 2 C s 20 0.187002 3 C s - 1 -0.166206 1 N s - - Vector 8 Occ=2.000000D+00 E=-7.206097D-01 - MO Center= -1.2D-07, 1.5D-04, -7.4D-01, r^2= 2.0D+00 + 1 -0.166209 1 N s 5 -0.131176 1 N pz + 13 0.119018 2 C py 22 -0.119011 3 C py + 10 -0.097102 2 C s 19 -0.097100 3 C s + + Vector 8 Occ=2.000000D+00 E=-7.206059D-01 + MO Center= -6.8D-08, 1.5D-04, -7.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.294992 6 C s 51 0.233843 6 C s - 29 0.203574 4 C s 38 0.203629 5 C s - 6 -0.202364 1 N s 2 -0.169685 1 N s - 46 -0.154925 6 C s - - Vector 9 Occ=2.000000D+00 E=-6.918131D-01 - MO Center= -1.9D-07, -1.2D-04, 2.8D-01, r^2= 2.7D+00 + 47 0.294996 6 C s 51 0.233844 6 C s + 29 0.203573 4 C s 38 0.203629 5 C s + 6 -0.202354 1 N s 2 -0.169681 1 N s + 46 -0.154927 6 C s 33 0.128873 4 C s + 42 0.128909 5 C s 28 -0.106353 4 C s + + Vector 9 Occ=2.000000D+00 E=-6.918134D-01 + MO Center= -1.0D-07, -1.2D-04, 2.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.248783 2 C s 20 -0.248796 3 C s - 4 -0.208569 1 N py 15 0.188613 2 C s - 24 -0.188616 3 C s 29 0.188947 4 C s - 38 -0.188888 5 C s - - Vector 10 Occ=2.000000D+00 E=-5.821346D-01 - MO Center= -1.8D-07, 2.2D-05, -5.4D-02, r^2= 3.3D+00 + 11 0.248786 2 C s 20 -0.248799 3 C s + 4 -0.208587 1 N py 15 0.188615 2 C s + 24 -0.188619 3 C s 29 0.188938 4 C s + 38 -0.188880 5 C s 33 0.139230 4 C s + 42 -0.139182 5 C s 10 -0.124508 2 C s + + Vector 10 Occ=2.000000D+00 E=-5.821372D-01 + MO Center= -1.3D-07, 2.2D-05, -5.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.272258 1 N py 29 0.208978 4 C s - 38 -0.209000 5 C s 49 -0.199920 6 C py - 33 0.178882 4 C s 42 -0.178893 5 C s - - Vector 11 Occ=2.000000D+00 E=-5.516999D-01 - MO Center= -7.7D-08, -4.4D-05, -2.7D-01, r^2= 3.6D+00 + 4 0.272255 1 N py 29 0.208986 4 C s + 38 -0.209008 5 C s 49 -0.199923 6 C py + 33 0.178888 4 C s 42 -0.178899 5 C s + 14 -0.148893 2 C pz 23 0.148912 3 C pz + 11 -0.146953 2 C s 20 0.146919 3 C s + + Vector 11 Occ=2.000000D+00 E=-5.516945D-01 + MO Center= -1.5D-07, -4.4D-05, -2.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.213467 6 C s 51 0.171887 6 C s - 6 0.168052 1 N s - - Vector 12 Occ=2.000000D+00 E=-4.754018D-01 - MO Center= 1.2D-07, -5.8D-05, -2.1D-01, r^2= 4.0D+00 + 47 0.213460 6 C s 51 0.171890 6 C s + 6 0.168050 1 N s 15 -0.146948 2 C s + 24 -0.146973 3 C s 2 0.145557 1 N s + 13 0.145717 2 C py 22 -0.145706 3 C py + 11 -0.140398 2 C s 20 -0.140427 3 C s + + Vector 12 Occ=2.000000D+00 E=-4.754005D-01 + MO Center= 8.1D-08, -5.8D-05, -2.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.249330 6 C pz 14 -0.174388 2 C pz - 23 -0.174406 3 C pz - + 50 0.249327 6 C pz 14 -0.174399 2 C pz + 23 -0.174416 3 C pz 63 -0.145803 11 H s + 31 0.133890 4 C py 40 -0.133890 5 C py + 13 0.132079 2 C py 22 -0.132039 3 C py + 5 -0.125385 1 N pz 32 0.119704 4 C pz + Vector 13 Occ=2.000000D+00 E=-4.370541D-01 - MO Center= -4.5D-08, -3.4D-05, 1.1D-01, r^2= 3.1D+00 + MO Center= -1.4D-07, -3.4D-05, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.288910 1 N py 49 0.262443 6 C py - 13 -0.252723 2 C py 22 -0.252714 3 C py - 32 0.181702 4 C pz 41 -0.181677 5 C pz - 31 -0.153832 4 C py 40 -0.153881 5 C py - - Vector 14 Occ=2.000000D+00 E=-4.276657D-01 - MO Center= 5.7D-08, 2.8D-04, -2.7D-01, r^2= 4.9D+00 + 4 0.288907 1 N py 49 0.262433 6 C py + 13 -0.252744 2 C py 22 -0.252735 3 C py + 32 0.181676 4 C pz 41 -0.181652 5 C pz + 31 -0.153842 4 C py 40 -0.153891 5 C py + 14 -0.128372 2 C pz 23 0.128355 3 C pz + + Vector 14 Occ=2.000000D+00 E=-4.276684D-01 + MO Center= 3.2D-08, 2.8D-04, -2.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.212764 4 C py 40 -0.212827 5 C py - 6 -0.178219 1 N s 59 -0.178584 9 H s - 61 -0.178508 10 H s 51 0.156541 6 C s - - Vector 15 Occ=2.000000D+00 E=-3.886321D-01 - MO Center= -8.9D-08, -2.9D-04, 5.9D-03, r^2= 3.9D+00 + 31 0.212770 4 C py 40 -0.212833 5 C py + 6 -0.178219 1 N s 59 -0.178586 9 H s + 61 -0.178510 10 H s 51 0.156536 6 C s + 13 -0.145762 2 C py 22 0.145739 3 C py + 55 0.132978 7 H s 57 0.132925 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.886304D-01 + MO Center= -1.3D-07, -2.9D-04, 5.9D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.258884 2 C pz 23 -0.258876 3 C pz - 32 -0.239571 4 C pz 41 0.239477 5 C pz - 31 -0.159220 4 C py 40 -0.159118 5 C py - - Vector 16 Occ=2.000000D+00 E=-3.630101D-01 - MO Center= 5.6D-07, -2.5D-05, 4.4D-01, r^2= 2.4D+00 + 14 0.258903 2 C pz 23 -0.258894 3 C pz + 32 -0.239590 4 C pz 41 0.239497 5 C pz + 31 -0.159196 4 C py 40 -0.159095 5 C py + 13 -0.134041 2 C py 22 -0.134117 3 C py + 59 -0.133420 9 H s 61 0.133533 10 H s + + Vector 16 Occ=2.000000D+00 E=-3.630099D-01 + MO Center= 1.3D-07, -2.5D-05, 4.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.337516 1 N px 12 0.247932 2 C px - 21 0.247928 3 C px 7 0.196246 1 N px - 30 0.170251 4 C px 39 0.170246 5 C px - 48 0.162607 6 C px - - Vector 17 Occ=2.000000D+00 E=-3.446869D-01 - MO Center= 4.9D-08, -2.2D-03, -8.6D-01, r^2= 3.2D+00 + 3 0.337527 1 N px 12 0.247934 2 C px + 21 0.247930 3 C px 7 0.196254 1 N px + 30 0.170244 4 C px 39 0.170239 5 C px + 48 0.162601 6 C px 16 0.137332 2 C px + 25 0.137332 3 C px 52 0.096029 6 C px + + Vector 17 Occ=2.000000D+00 E=-3.446823D-01 + MO Center= 8.4D-08, -2.2D-03, -8.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.376922 6 C pz 64 -0.248212 11 H s - 63 -0.246706 11 H s 14 0.191209 2 C pz - 23 0.190452 3 C pz 32 -0.182898 4 C pz - 41 -0.182177 5 C pz 5 0.178948 1 N pz - - Vector 18 Occ=2.000000D+00 E=-3.440264D-01 - MO Center= -4.4D-08, 2.3D-03, -2.3D-01, r^2= 4.2D+00 + 50 0.376921 6 C pz 64 -0.248214 11 H s + 63 -0.246706 11 H s 14 0.191217 2 C pz + 23 0.190446 3 C pz 32 -0.182902 4 C pz + 41 -0.182168 5 C pz 5 0.178954 1 N pz + 33 0.120734 4 C s 42 0.121199 5 C s + + Vector 18 Occ=2.000000D+00 E=-3.440328D-01 + MO Center= -4.7D-08, 2.3D-03, -2.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.302942 6 C py 40 -0.271955 5 C py - 31 -0.270514 4 C py 13 0.202814 2 C py - 22 0.203727 3 C py 4 -0.196851 1 N py - 61 0.155097 10 H s 59 -0.154100 9 H s - 60 -0.152675 9 H s 62 0.153375 10 H s - - Vector 19 Occ=2.000000D+00 E=-2.648423D-01 - MO Center= 2.0D-07, 7.4D-05, -3.9D-01, r^2= 2.6D+00 + 49 0.302946 6 C py 40 -0.271976 5 C py + 31 -0.270509 4 C py 13 0.202796 2 C py + 22 0.203725 3 C py 4 -0.196841 1 N py + 61 0.155108 10 H s 59 -0.154094 9 H s + 60 -0.152670 9 H s 62 0.153383 10 H s + + Vector 19 Occ=2.000000D+00 E=-2.648418D-01 + MO Center= 5.1D-07, 7.4D-05, -3.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.374192 6 C px 3 -0.320397 1 N px - 52 0.247348 6 C px 30 0.225618 4 C px - 39 0.225688 5 C px 7 -0.214374 1 N px - 34 0.151233 4 C px 43 0.151282 5 C px - - Vector 20 Occ=2.000000D+00 E=-2.395414D-01 - MO Center= -2.1D-07, -5.4D-05, 4.1D-02, r^2= 3.0D+00 + 48 0.374196 6 C px 3 -0.320387 1 N px + 52 0.247351 6 C px 30 0.225624 4 C px + 39 0.225693 5 C px 7 -0.214367 1 N px + 34 0.151235 4 C px 43 0.151284 5 C px + 12 -0.116033 2 C px 21 -0.115957 3 C px + + Vector 20 Occ=2.000000D+00 E=-2.395389D-01 + MO Center= -5.3D-07, -5.4D-05, 4.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.312172 2 C px 21 -0.312203 3 C px - 30 0.293132 4 C px 39 -0.293078 5 C px - 16 0.212387 2 C px 25 -0.212407 3 C px - 34 0.211885 4 C px 43 -0.211849 5 C px - - Vector 21 Occ=2.000000D+00 E=-1.743182D-01 - MO Center= -2.3D-07, 2.5D-06, 1.2D+00, r^2= 2.2D+00 + 12 0.312172 2 C px 21 -0.312204 3 C px + 30 0.293130 4 C px 39 -0.293076 5 C px + 16 0.212390 2 C px 25 -0.212410 3 C px + 34 0.211886 4 C px 43 -0.211849 5 C px + + Vector 21 Occ=2.000000D+00 E=-1.743114D-01 + MO Center= 3.5D-07, 2.4D-06, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.530733 1 N pz 9 0.400070 1 N pz - 33 0.192816 4 C s 42 0.192857 5 C s - 32 0.183429 4 C pz 41 0.183433 5 C pz - 6 0.167773 1 N s 56 -0.166558 7 H s - 58 -0.166581 8 H s 36 0.162551 4 C pz - - Vector 22 Occ=0.000000D+00 E=-6.270110D-02 - MO Center= 5.7D-07, -7.4D-06, -5.0D-03, r^2= 3.3D+00 + 5 0.530739 1 N pz 9 0.400086 1 N pz + 33 0.192810 4 C s 42 0.192851 5 C s + 32 0.183434 4 C pz 41 0.183438 5 C pz + 6 0.167731 1 N s 56 -0.166564 7 H s + 58 -0.166587 8 H s 36 0.162550 4 C pz + + Vector 22 Occ=0.000000D+00 E=-6.270535D-02 + MO Center= 5.4D-07, -7.4D-06, -5.0D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.390286 4 C px 43 0.390389 5 C px - 16 0.375234 2 C px 25 -0.375133 3 C px - 12 0.340470 2 C px 21 -0.340377 3 C px - 30 -0.334897 4 C px 39 0.334980 5 C px - - Vector 23 Occ=0.000000D+00 E=-4.843801D-02 - MO Center= -2.2D-07, 9.6D-06, -1.1D-01, r^2= 3.1D+00 + 34 -0.390280 4 C px 43 0.390382 5 C px + 16 0.375225 2 C px 25 -0.375124 3 C px + 12 0.340469 2 C px 21 -0.340376 3 C px + 30 -0.334897 4 C px 39 0.334981 5 C px + + Vector 23 Occ=0.000000D+00 E=-4.843415D-02 + MO Center= -6.1D-07, 9.6D-06, -1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.489211 6 C px 7 0.415844 1 N px - 48 0.392689 6 C px 3 0.378389 1 N px - 34 -0.251458 4 C px 43 -0.251294 5 C px - 16 -0.237338 2 C px 25 -0.237499 3 C px - 12 -0.208981 2 C px 21 -0.209126 3 C px - - Vector 24 Occ=0.000000D+00 E= 6.641761D-02 - MO Center= 2.3D-07, 5.1D-05, -1.3D+00, r^2= 6.8D+00 + 52 0.489214 6 C px 7 0.415846 1 N px + 48 0.392690 6 C px 3 0.378383 1 N px + 34 -0.251465 4 C px 43 -0.251301 5 C px + 16 -0.237343 2 C px 25 -0.237504 3 C px + 12 -0.208979 2 C px 21 -0.209124 3 C px + + Vector 24 Occ=0.000000D+00 E= 6.641955D-02 + MO Center= 2.7D-07, 5.1D-05, -1.3D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.101619 11 H s 60 0.897249 9 H s - 62 0.897202 10 H s 33 -0.640261 4 C s - 42 -0.640419 5 C s 51 -0.594017 6 C s - 56 0.514076 7 H s 58 0.514060 8 H s - 54 0.508227 6 C pz 15 -0.411970 2 C s - - Vector 25 Occ=0.000000D+00 E= 8.443135D-02 - MO Center= -1.7D-06, 4.0D-06, 8.8D-03, r^2= 3.3D+00 + 64 1.101616 11 H s 60 0.897253 9 H s + 62 0.897206 10 H s 33 -0.640271 4 C s + 42 -0.640429 5 C s 51 -0.593962 6 C s + 56 0.514071 7 H s 58 0.514055 8 H s + 54 0.508239 6 C pz 15 -0.412004 2 C s + + Vector 25 Occ=0.000000D+00 E= 8.442958D-02 + MO Center= 5.2D-07, 3.9D-06, 8.8D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.480328 6 C px 34 0.472684 4 C px - 43 0.472685 5 C px 16 -0.460654 2 C px - 25 -0.460652 3 C px 7 0.444545 1 N px - 3 0.341581 1 N px 12 -0.308662 2 C px - 21 -0.308666 3 C px 30 0.306732 4 C px - - Vector 26 Occ=0.000000D+00 E= 1.077051D-01 - MO Center= -1.1D-07, -3.6D-04, -8.6D-02, r^2= 8.9D+00 + 52 -0.480319 6 C px 34 0.472673 4 C px + 43 0.472674 5 C px 16 -0.460655 2 C px + 25 -0.460654 3 C px 7 0.444557 1 N px + 3 0.341586 1 N px 12 -0.308663 2 C px + 21 -0.308667 3 C px 30 0.306727 4 C px + + Vector 26 Occ=0.000000D+00 E= 1.077070D-01 + MO Center= -4.8D-08, -3.6D-04, -8.6D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.115035 9 H s 62 -1.114570 10 H s - 56 -0.952581 7 H s 58 0.951714 8 H s - 33 0.840851 4 C s 42 -0.840964 5 C s - 15 0.653927 2 C s 24 -0.653277 3 C s - 35 -0.448227 4 C py 44 -0.448605 5 C py - - Vector 27 Occ=0.000000D+00 E= 1.187350D-01 - MO Center= 5.8D-07, 3.9D-04, 4.2D-01, r^2= 8.3D+00 + 60 1.115018 9 H s 62 -1.114553 10 H s + 56 -0.952611 7 H s 58 0.951745 8 H s + 33 0.840829 4 C s 42 -0.840943 5 C s + 15 0.653986 2 C s 24 -0.653335 3 C s + 35 -0.448216 4 C py 44 -0.448594 5 C py + + Vector 27 Occ=0.000000D+00 E= 1.187349D-01 + MO Center= -1.0D-07, 3.9D-04, 4.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 1.472080 6 C s 56 1.217789 7 H s - 58 1.218217 8 H s 15 -1.110738 2 C s - 24 -1.111064 3 C s 64 -0.946585 11 H s - 6 0.542907 1 N s 18 -0.440067 2 C pz - 27 -0.440205 3 C pz 35 -0.439684 4 C py - - Vector 28 Occ=0.000000D+00 E= 1.369373D-01 - MO Center= 1.7D-06, -3.1D-02, -1.2D+00, r^2= 7.2D+00 + 51 1.472034 6 C s 56 1.217811 7 H s + 58 1.218239 8 H s 15 -1.110730 2 C s + 24 -1.111056 3 C s 64 -0.946527 11 H s + 6 0.542873 1 N s 18 -0.440071 2 C pz + 27 -0.440208 3 C pz 35 -0.439718 4 C py + + Vector 28 Occ=0.000000D+00 E= 1.369352D-01 + MO Center= 1.8D-07, -3.1D-02, -1.2D+00, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.304663 11 H s 51 -1.166443 6 C s - 62 -1.170228 10 H s 60 -1.151081 9 H s - 6 -0.825404 1 N s 54 0.752814 6 C pz - 33 0.725527 4 C s 42 0.697849 5 C s - 56 0.660453 7 H s 17 0.638583 2 C py - - Vector 29 Occ=0.000000D+00 E= 1.372110D-01 - MO Center= 8.0D-08, 3.1D-02, 1.6D-01, r^2= 8.4D+00 + 64 1.304697 11 H s 51 -1.166551 6 C s + 62 -1.170197 10 H s 60 -1.151022 9 H s + 6 -0.825462 1 N s 54 0.752802 6 C pz + 33 0.725571 4 C s 42 0.697854 5 C s + 56 0.660421 7 H s 17 0.638582 2 C py + + Vector 29 Occ=0.000000D+00 E= 1.372084D-01 + MO Center= -1.4D-07, 3.1D-02, 1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -1.379908 5 C s 33 1.365884 4 C s - 15 -1.103623 2 C s 24 1.100895 3 C s - 58 -1.042473 8 H s 56 1.029475 7 H s - 60 0.960746 9 H s 62 -0.937652 10 H s - 26 0.589160 3 C py 17 0.576685 2 C py - - Vector 30 Occ=0.000000D+00 E= 2.074360D-01 - MO Center= -4.1D-07, -1.5D-04, 3.1D-02, r^2= 5.3D+00 + 42 -1.379926 5 C s 33 1.365880 4 C s + 15 -1.103578 2 C s 24 1.100845 3 C s + 58 -1.042436 8 H s 56 1.029421 7 H s + 60 0.960778 9 H s 62 -0.937652 10 H s + 26 0.589157 3 C py 17 0.576664 2 C py + + Vector 30 Occ=0.000000D+00 E= 2.074404D-01 + MO Center= 1.4D-06, -1.5D-04, 3.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.387024 1 N s 54 1.274473 6 C pz - 64 1.102197 11 H s 17 -1.087025 2 C py - 26 1.087244 3 C py 51 0.929252 6 C s - 15 -0.805530 2 C s 24 -0.805709 3 C s - 9 -0.716849 1 N pz 35 -0.670911 4 C py - - Vector 31 Occ=0.000000D+00 E= 2.340310D-01 - MO Center= -1.2D-07, -4.4D-04, -2.6D-01, r^2= 5.4D+00 + 6 2.387078 1 N s 54 1.274463 6 C pz + 64 1.102190 11 H s 17 -1.087060 2 C py + 26 1.087279 3 C py 51 0.929219 6 C s + 15 -0.805500 2 C s 24 -0.805680 3 C s + 9 -0.716813 1 N pz 35 -0.670933 4 C py + + Vector 31 Occ=0.000000D+00 E= 2.340238D-01 + MO Center= -2.1D-07, -4.4D-04, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.959722 4 C s 42 -1.959721 5 C s - 18 1.452276 2 C pz 27 -1.451498 3 C pz - 53 1.265645 6 C py 35 0.945949 4 C py - 44 0.947278 5 C py 56 -0.832140 7 H s - 58 0.831698 8 H s 36 0.785296 4 C pz - - Vector 32 Occ=0.000000D+00 E= 2.477806D-01 - MO Center= -2.3D-07, 8.8D-04, -2.6D-01, r^2= 4.6D+00 + 33 1.959515 4 C s 42 -1.959514 5 C s + 18 1.452261 2 C pz 27 -1.451483 3 C pz + 53 1.265447 6 C py 35 0.945874 4 C py + 44 0.947203 5 C py 56 -0.832152 7 H s + 58 0.831711 8 H s 36 0.785383 4 C pz + + Vector 32 Occ=0.000000D+00 E= 2.477712D-01 + MO Center= -3.9D-07, 8.8D-04, -2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.147243 6 C s 6 -1.424850 1 N s - 36 1.162232 4 C pz 45 1.163801 5 C pz - 18 1.094725 2 C pz 27 1.096031 3 C pz - 35 -0.937206 4 C py 44 0.936463 5 C py - 17 0.625810 2 C py 26 -0.625022 3 C py - - Vector 33 Occ=0.000000D+00 E= 2.761686D-01 - MO Center= -2.7D-07, -3.5D-04, -3.4D-03, r^2= 4.7D+00 + 51 2.147094 6 C s 6 -1.424719 1 N s + 36 1.162154 4 C pz 45 1.163723 5 C pz + 18 1.094681 2 C pz 27 1.095987 3 C pz + 35 -0.937142 4 C py 44 0.936400 5 C py + 17 0.625731 2 C py 26 -0.624944 3 C py + + Vector 33 Occ=0.000000D+00 E= 2.761681D-01 + MO Center= -1.0D-07, -3.5D-04, -3.5D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.223334 2 C s 24 -2.222936 3 C s - 8 1.483213 1 N py 53 1.428837 6 C py - 36 -1.335721 4 C pz 45 1.334868 5 C pz - 17 1.060722 2 C py 26 1.061061 3 C py - 33 0.619835 4 C s 42 -0.619766 5 C s - - Vector 34 Occ=0.000000D+00 E= 3.928011D-01 - MO Center= -3.8D-06, 2.9D-06, -4.7D-02, r^2= 3.8D+00 + 15 2.223326 2 C s 24 -2.222928 3 C s + 8 1.483307 1 N py 53 1.428918 6 C py + 36 -1.335653 4 C pz 45 1.334800 5 C pz + 17 1.060774 2 C py 26 1.061113 3 C py + 33 0.619959 4 C s 42 -0.619889 5 C s + + Vector 34 Occ=0.000000D+00 E= 3.927937D-01 + MO Center= 5.6D-06, 2.9D-06, -4.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.551694 6 C s 33 -2.915998 4 C s - 42 -2.916393 5 C s 15 2.666258 2 C s - 24 2.665914 3 C s 6 -2.428083 1 N s - 54 2.340835 6 C pz 35 -2.243146 4 C py - 44 2.243858 5 C py 17 1.604953 2 C py - - Vector 35 Occ=0.000000D+00 E= 4.086140D-01 - MO Center= 2.6D-07, 2.0D-05, -1.0D-01, r^2= 5.6D+00 + 51 3.551582 6 C s 33 -2.915794 4 C s + 42 -2.916189 5 C s 15 2.666147 2 C s + 24 2.665804 3 C s 6 -2.428224 1 N s + 54 2.340691 6 C pz 35 -2.243065 4 C py + 44 2.243777 5 C py 17 1.604998 2 C py + + Vector 35 Occ=0.000000D+00 E= 4.086105D-01 + MO Center= 3.1D-07, 2.0D-05, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.199176 6 C py 18 -1.672400 2 C pz - 27 1.672790 3 C pz 8 -1.660453 1 N py - 17 -1.574056 2 C py 26 -1.573975 3 C py - 35 1.501056 4 C py 44 1.500335 5 C py - 36 -1.470307 4 C pz 45 1.470532 5 C pz - - Vector 36 Occ=0.000000D+00 E= 4.567575D-01 - MO Center= 4.1D-06, -2.7D-05, -1.0D-01, r^2= 3.6D+00 + 53 3.199312 6 C py 18 -1.672188 2 C pz + 27 1.672578 3 C pz 8 -1.660540 1 N py + 17 -1.574134 2 C py 26 -1.574053 3 C py + 35 1.501194 4 C py 44 1.500472 5 C py + 36 -1.470185 4 C pz 45 1.470410 5 C pz + + Vector 36 Occ=0.000000D+00 E= 4.567583D-01 + MO Center= -8.4D-06, -2.7D-05, -1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.501155 2 C px 21 0.501152 3 C px - 16 -0.477968 2 C px 25 -0.477951 3 C px - 30 0.436682 4 C px 39 0.436662 5 C px - 48 0.437715 6 C px 52 -0.339817 6 C px - 34 -0.269521 4 C px 43 -0.269513 5 C px - - Vector 37 Occ=0.000000D+00 E= 5.009556D-01 + 12 0.501162 2 C px 21 0.501159 3 C px + 16 -0.477981 2 C px 25 -0.477963 3 C px + 30 0.436678 4 C px 39 0.436658 5 C px + 48 0.437708 6 C px 52 -0.339811 6 C px + 34 -0.269515 4 C px 43 -0.269508 5 C px + + Vector 37 Occ=0.000000D+00 E= 5.009559D-01 MO Center= 1.2D-06, -4.5D-04, -7.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.089325 4 C pz 45 -1.089569 5 C pz - 8 1.057726 1 N py 18 0.753854 2 C pz - 27 -0.754064 3 C pz 35 -0.728809 4 C py - 44 -0.727591 5 C py 17 0.712517 2 C py - 26 0.712376 3 C py 49 -0.656977 6 C py - + 36 1.089190 4 C pz 45 -1.089434 5 C pz + 8 1.057632 1 N py 18 0.753809 2 C pz + 27 -0.754019 3 C pz 35 -0.728678 4 C py + 44 -0.727459 5 C py 17 0.712482 2 C py + 26 0.712341 3 C py 49 -0.656973 6 C py + + Vector 38 Occ=0.000000D+00 E= 5.180427D-01 + MO Center= 4.2D-06, 5.7D-04, 3.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.921422 6 C s 35 0.887922 4 C py + 44 -0.888931 5 C py 33 0.735429 4 C s + 42 0.735866 5 C s 13 -0.565349 2 C py + 22 0.565574 3 C py 54 -0.451770 6 C pz + 64 -0.340591 11 H s 11 -0.335068 2 C s + + Vector 39 Occ=0.000000D+00 E= 5.410881D-01 + MO Center= -1.4D-06, -7.6D-03, -3.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.560568 5 C px 30 0.553139 4 C px + 43 0.546831 5 C px 34 -0.537374 4 C px + 12 0.520807 2 C px 16 -0.518895 2 C px + 21 -0.506710 3 C px 25 0.498231 3 C px + + Vector 40 Occ=0.000000D+00 E= 5.412892D-01 + MO Center= -5.1D-06, 7.7D-03, -3.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.737172 3 C px 16 0.722808 2 C px + 48 0.685728 6 C px 52 -0.676071 6 C px + 21 -0.505977 3 C px 12 -0.491474 2 C px + 34 -0.338285 4 C px 43 -0.322941 5 C px + 30 0.268504 4 C px 39 0.252754 5 C px + + Vector 41 Occ=0.000000D+00 E= 5.585939D-01 + MO Center= 2.7D-07, -3.3D-05, -2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.580690 6 C s 11 0.549396 2 C s + 20 0.549344 3 C s 51 -0.485264 6 C s + 15 -0.436051 2 C s 24 -0.435710 3 C s + 18 0.427103 2 C pz 27 0.427216 3 C pz + 14 -0.397904 2 C pz 23 -0.397911 3 C pz + + Vector 42 Occ=0.000000D+00 E= 5.796132D-01 + MO Center= -8.8D-07, 1.8D-04, -1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.920161 4 C pz 45 0.919534 5 C pz + 18 0.544871 2 C pz 27 0.544669 3 C pz + 63 0.493901 11 H s 47 0.449237 6 C s + 32 -0.443118 4 C pz 41 -0.442890 5 C pz + 51 -0.419683 6 C s 29 0.408561 4 C s + + Vector 43 Occ=0.000000D+00 E= 5.905838D-01 + MO Center= -8.9D-07, -3.0D-04, 4.9D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.140303 6 C py 15 -0.829125 2 C s + 24 0.828531 3 C s 8 -0.689709 1 N py + 35 0.588325 4 C py 44 0.588066 5 C py + 36 -0.538091 4 C pz 45 0.539049 5 C pz + 49 -0.490730 6 C py 14 -0.455320 2 C pz + + Vector 44 Occ=0.000000D+00 E= 5.938269D-01 + MO Center= 1.4D-06, 7.5D-05, 7.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.909162 2 C px 25 -0.909185 3 C px + 34 -0.859671 4 C px 43 0.859755 5 C px + 12 -0.549563 2 C px 21 0.549575 3 C px + 30 0.518833 4 C px 39 -0.518884 5 C px + + Vector 45 Occ=0.000000D+00 E= 6.152438D-01 + MO Center= 2.3D-07, -3.3D-04, 7.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.921895 1 N s 5 0.734663 1 N pz + 18 -0.716368 2 C pz 27 -0.716239 3 C pz + 33 -0.623150 4 C s 42 -0.622585 5 C s + 54 0.586629 6 C pz 51 -0.518217 6 C s + 9 -0.451655 1 N pz 17 -0.422246 2 C py + + Vector 46 Occ=0.000000D+00 E= 6.240944D-01 + MO Center= -3.4D-07, -9.2D-05, -8.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.437501 6 C px 34 -1.150569 4 C px + 43 -1.150434 5 C px 48 -0.674597 6 C px + 30 0.542465 4 C px 39 0.542372 5 C px + 16 0.390576 2 C px 25 0.390542 3 C px + 3 -0.259161 1 N px 12 -0.121415 2 C px + + Vector 47 Occ=0.000000D+00 E= 6.334972D-01 + MO Center= -7.4D-07, 3.6D-04, 7.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.914037 4 C s 42 -0.914064 5 C s + 18 0.704582 2 C pz 27 -0.704863 3 C pz + 8 -0.624139 1 N py 14 -0.528282 2 C pz + 23 0.528382 3 C pz 49 0.402269 6 C py + 11 -0.350360 2 C s 20 0.350517 3 C s + + Vector 48 Occ=0.000000D+00 E= 7.660800D-01 + MO Center= -9.5D-06, -2.0D-04, -1.1D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 3.394308 6 C pz 35 -2.836383 4 C py + 44 2.836362 5 C py 33 -2.325038 4 C s + 42 -2.324691 5 C s 51 2.054452 6 C s + 36 -2.022378 4 C pz 45 -2.022026 5 C pz + 60 -1.868386 9 H s 62 -1.868432 10 H s + + Vector 49 Occ=0.000000D+00 E= 7.888114D-01 + MO Center= 4.3D-08, 5.1D-04, 2.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.709772 2 C py 26 1.710047 3 C py + 35 -1.697420 4 C py 44 -1.698327 5 C py + 56 1.640966 7 H s 58 -1.641141 8 H s + 60 1.445933 9 H s 62 -1.445166 10 H s + 18 -1.382201 2 C pz 27 1.382839 3 C pz + + Vector 50 Occ=0.000000D+00 E= 7.972083D-01 + MO Center= 7.8D-06, -3.1D-06, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.658480 1 N px 3 -0.937228 1 N px + 16 -0.860253 2 C px 25 -0.860303 3 C px + 34 0.510361 4 C px 43 0.510388 5 C px + 52 -0.504712 6 C px 12 0.161121 2 C px + 21 0.161152 3 C px 48 0.161057 6 C px + + Vector 51 Occ=0.000000D+00 E= 8.175653D-01 + MO Center= 5.2D-07, -1.1D-04, -2.6D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.739389 11 H s 54 1.681778 6 C pz + 18 1.544773 2 C pz 27 1.544767 3 C pz + 56 -1.535819 7 H s 58 -1.535719 8 H s + 17 -1.283056 2 C py 26 1.282946 3 C py + 9 -0.839265 1 N pz 6 0.811508 1 N s + + Vector 52 Occ=0.000000D+00 E= 8.384587D-01 + MO Center= -1.7D-07, -2.8D-04, -3.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.175151 2 C s 24 -2.175134 3 C s + 33 1.821120 4 C s 42 -1.820897 5 C s + 53 1.369708 6 C py 60 1.282668 9 H s + 62 -1.283125 10 H s 36 -1.201528 4 C pz + 45 1.201327 5 C pz 56 -1.113159 7 H s + + Vector 53 Occ=0.000000D+00 E= 8.702749D-01 + MO Center= 5.0D-07, 1.1D-04, -5.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.397926 6 C s 33 1.718941 4 C s + 42 1.719246 5 C s 18 1.424396 2 C pz + 27 1.424581 3 C pz 64 -1.167351 11 H s + 9 -1.057083 1 N pz 35 -1.040836 4 C py + 44 1.040497 5 C py 60 -0.965345 9 H s + + Vector 54 Occ=0.000000D+00 E= 9.142256D-01 + MO Center= 5.7D-08, 8.2D-04, -7.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.408988 6 C py 36 -2.478447 4 C pz + 45 2.479588 5 C pz 35 2.134831 4 C py + 44 2.135233 5 C py 15 1.901545 2 C s + 24 -1.903687 3 C s 33 1.820164 4 C s + 42 -1.819711 5 C s 18 -1.119769 2 C pz + + Vector 55 Occ=0.000000D+00 E= 9.237178D-01 + MO Center= 5.7D-07, -6.4D-04, -5.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.006042 2 C s 24 3.004203 3 C s + 51 -2.527816 6 C s 36 -1.467527 4 C pz + 45 -1.465349 5 C pz 11 -1.095767 2 C s + 20 -1.095113 3 C s 47 1.054451 6 C s + 33 -0.924034 4 C s 42 -0.925588 5 C s + + Vector 56 Occ=0.000000D+00 E= 9.618852D-01 + MO Center= -8.9D-07, -1.3D-04, 9.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.532343 2 C s 24 1.533113 3 C s + 9 1.449701 1 N pz 18 -1.444527 2 C pz + 27 -1.444509 3 C pz 36 -1.092541 4 C pz + 45 -1.092340 5 C pz 33 -0.947799 4 C s + 42 -0.948514 5 C s 6 0.839567 1 N s + + Vector 57 Occ=0.000000D+00 E= 9.851707D-01 + MO Center= -4.7D-07, -2.0D-04, 5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.814886 1 N py 17 2.571704 2 C py + 26 2.571494 3 C py 36 1.706734 4 C pz + 45 -1.706661 5 C pz 53 -1.565657 6 C py + 18 0.848102 2 C pz 27 -0.848488 3 C pz + 4 -0.716949 1 N py 35 -0.689755 4 C py + + Vector 58 Occ=0.000000D+00 E= 1.039126D+00 + MO Center= -1.8D-07, 1.2D-04, -2.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.207258 4 C s 42 -4.207299 5 C s + 15 -3.294947 2 C s 24 3.295034 3 C s + 53 2.351343 6 C py 8 -1.594645 1 N py + 29 -1.068175 4 C s 38 1.068326 5 C s + 11 0.948599 2 C s 20 -0.948655 3 C s + + Vector 59 Occ=0.000000D+00 E= 1.108160D+00 + MO Center= 5.2D-07, 1.0D-04, -5.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.043463 4 C s 42 2.043239 5 C s + 51 -1.942983 6 C s 17 1.310466 2 C py + 26 -1.311296 3 C py 47 1.171802 6 C s + 6 -1.050618 1 N s 35 -0.984273 4 C py + 44 0.984536 5 C py 15 -0.867247 2 C s + + Vector 60 Occ=0.000000D+00 E= 1.115041D+00 + MO Center= 7.5D-07, -1.4D-04, -3.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.316556 6 C s 33 -2.730266 4 C s + 42 -2.729649 5 C s 35 -1.596333 4 C py + 44 1.596448 5 C py 17 1.471669 2 C py + 26 -1.472092 3 C py 18 -1.135779 2 C pz + 27 -1.135579 3 C pz 54 -0.904281 6 C pz + + Vector 61 Occ=0.000000D+00 E= 1.210831D+00 + MO Center= -4.2D-07, 6.7D-05, -1.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.632753 1 N py 15 3.163914 2 C s + 24 -3.163064 3 C s 35 -2.410212 4 C py + 44 -2.409883 5 C py 17 1.933536 2 C py + 26 1.932599 3 C py 18 1.020143 2 C pz + 27 -1.021117 3 C pz 36 -0.906575 4 C pz + + Vector 62 Occ=0.000000D+00 E= 1.388215D+00 + MO Center= 2.4D-06, 1.7D-04, -3.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.246323 6 C s 54 4.706730 6 C pz + 33 -3.769616 4 C s 42 -3.772341 5 C s + 35 -2.693497 4 C py 44 2.694916 5 C py + 6 2.657615 1 N s 36 -1.755023 4 C pz + 45 -1.756397 5 C pz 2 -1.185504 1 N s + + Vector 63 Occ=0.000000D+00 E= 1.422698D+00 + MO Center= -4.2D-07, -2.0D-04, 7.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.764329 2 C pz 27 -2.764002 3 C pz + 33 2.553362 4 C s 42 -2.549193 5 C s + 8 2.434444 1 N py 35 1.808676 4 C py + 44 1.806092 5 C py 17 -1.655131 2 C py + 26 -1.655524 3 C py 36 1.462262 4 C pz + + Vector 64 Occ=0.000000D+00 E= 1.754156D+00 + MO Center= -2.0D-06, 7.2D-05, 2.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -8.878708 6 C s 6 8.695001 1 N s + 33 7.694602 4 C s 42 7.694520 5 C s + 15 -6.235570 2 C s 24 -6.235838 3 C s + 54 -5.322376 6 C pz 35 4.838818 4 C py + 44 -4.839541 5 C py 17 -3.614380 2 C py + center of mass -------------- - x = -0.00000019 y = -0.00000048 z = 0.01592137 + x = -0.00000016 y = -0.00000048 z = 0.01590947 moments of inertia (a.u.) ------------------ - 622.835256800691 -0.000006779791 -0.000004695231 - -0.000006779791 301.730496500063 0.015357866472 - -0.000004695231 0.015357866472 321.104760300635 - + 622.838082475827 0.000000612111 -0.000003971744 + 0.000000612111 301.727704784948 0.015363778299 + -0.000003971744 0.015363778299 321.110377690890 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -21.000000 42.000000 - - 1 1 0 0 -0.000003 0.000002 0.000002 -0.000007 + 0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000 + + 1 1 0 0 -0.000002 0.000002 0.000002 -0.000006 1 0 1 0 -0.000022 -0.000001 -0.000001 -0.000021 - 1 0 0 1 -0.812396 0.277750 0.277750 -1.367896 - - 2 2 0 0 -27.854313 -13.927156 -13.927156 0.000000 - 2 1 1 0 0.000002 0.000000 0.000000 0.000003 - 2 1 0 1 -0.000004 -0.000003 -0.000003 0.000002 - 2 0 2 0 -21.213319 -107.171327 -107.171327 193.129336 - 2 0 1 1 -0.000611 0.003890 0.003890 -0.008390 - 2 0 0 2 -26.671117 -100.167248 -100.167248 173.663379 - + 1 0 0 1 -0.812333 0.277999 0.277999 -1.368331 + + 2 2 0 0 -27.854337 -13.927168 -13.927168 0.000000 + 2 1 1 0 0.000001 0.000001 0.000001 -0.000000 + 2 1 0 1 -0.000008 -0.000005 -0.000005 0.000002 + 2 0 2 0 -21.213287 -107.172802 -107.172802 193.132318 + 2 0 1 1 -0.000611 0.003891 0.003891 -0.008393 + 2 0 0 2 -26.670940 -100.166581 -100.166581 173.662222 + NWChem TDDFT Module ------------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + General Information ------------------- - No. of orbitals : 128 - Alpha orbitals : 64 - Beta orbitals : 64 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 64 + No. of orbitals : 128 + Alpha orbitals : 64 + Beta orbitals : 64 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 64 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 42 - Alpha electrons : 21 - Beta electrons : 21 - No. of roots : 2 - Max subspacesize : 4400 - Max iterations : 100 - Target root : 1 + No. of electrons : 42 + Alpha electrons : 21 + Beta electrons : 21 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 Target symmetry : a Symmetry restriction : off Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104853504 doubles - Available MA space size is 26205236 doubles + Available GA space size is 5033160704 doubles + Available MA space size is 19913300 doubles Length of a trial vector is 903 Estimated peak GA usage is 15978332 doubles Estimated peak MA usage is 3000 doubles - + 2 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -2312,64 +3337,79 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 2 0 0.60E-01 0.10+100 5.2 - 2 4 0 0.11E-01 0.23E-02 5.2 - 3 8 0 0.25E-02 0.88E-04 8.3 - 4 12 0 0.74E-03 0.31E-05 8.4 - 5 16 1 0.32E-03 0.12E-06 8.6 - 6 18 1 0.14E-03 0.23E-07 5.4 - 7 19 2 0.72E-04 0.26E-08 3.9 + 1 2 0 0.60E-01 0.10+100 0.6 + 2 4 0 0.11E-01 0.23E-02 0.5 + 3 8 0 0.25E-02 0.88E-04 0.8 + 4 12 0 0.74E-03 0.31E-05 0.5 + 5 16 1 0.31E-03 0.12E-06 0.4 + 6 18 1 0.12E-03 0.22E-07 0.3 + 7 19 2 0.69E-04 0.18E-08 0.5 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -245.972443029865 a.u. - + + Ground state a -245.972432853302 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.113117566 a.u. 3.0781 eV + Root 1 singlet a 0.113106491 a.u. 3.0778 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00002 Z 0.00000 - Transition Moments XX 0.00000 XY -0.19962 XZ 0.00007 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - + Transition Moments X 0.00000 Y 0.00001 Z 0.00000 + Transition Moments XX -0.00000 XY -0.19962 XZ 0.00007 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000003 + Magnetic Dipole 0.0000000111 + Total Oscillator Strength 0.0000000114 + Occ. 21 a --- Virt. 22 a 0.99989 X ---------------------------------------------------------------------------- - Root 2 singlet a 0.137856508 a.u. 3.7513 eV + Root 2 singlet a 0.137852571 a.u. 3.7512 eV ---------------------------------------------------------------------------- - Transition Moments X -0.15250 Y -0.00001 Z -0.00001 - Transition Moments XX 0.00000 XY -0.00002 XZ -0.63432 - Transition Moments YY -0.00002 YZ 0.00000 ZZ 0.00002 - Dipole Oscillator Strength 0.00214 - - Occ. 21 a --- Virt. 23 a 0.99833 X - Occ. 21 a --- Virt. 25 a -0.06984 X - + Transition Moments X 0.15248 Y 0.00002 Z 0.00002 + Transition Moments XX -0.00000 XY 0.00001 XZ 0.63427 + Transition Moments YY 0.00001 YZ -0.00000 ZZ -0.00002 + Dipole Oscillator Strength 0.0021367253 + Electric Quadrupole 0.0000000056 + Magnetic Dipole 0.0000006440 + Total Oscillator Strength 0.0021373750 + + Occ. 21 a --- Virt. 23 a -0.99833 X + Occ. 21 a --- Virt. 25 a 0.06984 X + Target root = 1 Target symmetry = a - Ground state energy = -245.972443029865 - Excitation energy = 0.113117566303 - Excited state energy = -245.859325463562 - - fn_civecs: ./tddftgrad_pyridine_opt.civecs_singlet - - CI vectors are stored in ./tddftgrad_pyridine_opt.civecs_ - + Ground state energy = -245.972432853302 + Excitation energy = 0.113106490635 + Excited state energy = -245.859326362667 + + stored tddft:energy -245.859326362667 + fn_civecs: + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + + CI vectors are stored in /dev/shm/tddftgrad_pyridine_opt. + + NWChem TDDFT Gradient Module ---------------------------- - - - ./tddftgrad_pyridine_opt.civecs_singlet + + + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 298.9s wall: 353.5s - -TDDFT Energy Check( 1) = 0.11311756614345 + Singlet roots 1 + + Start at time cpu: 25.9s wall: 23.5s + + nroot: 1 +TDDFT Energy Check( 1) = 0.11310649050423 Iterative solution of linear equations @@ -2378,22 +3418,40 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 380.5 + Start time 24.5 iter nsub residual time ---- ------ -------- --------- - 1 1 8.91D-01 385.2 - 2 2 6.68D-02 389.9 - 3 3 1.91D-02 394.5 - 4 4 5.22D-03 399.1 - 5 5 1.21D-03 403.7 - 6 6 3.00D-04 408.2 - 7 7 3.94D-05 412.7 - Dipole Moment X 0.00000 Y 0.00002 Z 1.54870 - + 1 1 8.91D-01 24.6 + 2 2 6.68D-02 24.8 + 3 3 1.91D-02 25.0 + 4 4 5.22D-03 25.1 + 5 5 1.21D-03 25.3 + 6 6 3.00D-04 25.4 + 7 7 3.94D-05 25.8 + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 -0.000002 + 1 0 1 0 -0.000005 + 1 0 0 1 0.180828 + + 2 2 0 0 -29.127333 + 2 1 1 0 0.000001 + 2 1 0 1 -0.000006 + 2 0 2 0 -21.968643 + 2 0 1 1 -0.000041 + 2 0 0 2 -23.080699 + + No. of electrons (tr(P*S)): 0.4200000E+02 - + Root 1 @@ -2402,23 +3460,24 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 N 0.000000 -0.000039 2.458617 0.000000 -0.000018 0.014832 - 2 C 0.000000 -2.254765 1.415487 0.000000 0.018957 -0.005452 - 3 C 0.000000 2.254628 1.415359 0.000000 -0.018961 -0.005469 - 4 C 0.000000 -2.353256 -1.341784 0.000000 -0.022947 -0.002119 - 5 C 0.000000 2.353396 -1.341902 0.000000 0.022959 -0.002138 - 6 C 0.000000 0.000039 -2.573837 0.000000 0.000009 -0.001272 - 7 H 0.000001 -3.931117 2.619790 0.000000 -0.002023 -0.000265 - 8 H 0.000000 3.930963 2.619687 0.000000 0.002020 -0.000269 - 9 H 0.000000 4.169111 -2.304838 0.000000 -0.000868 0.000203 - 10 H 0.000000 -4.168948 -2.304765 0.000000 0.000870 0.000206 - 11 H 0.000001 -0.000013 -4.648020 0.000000 0.000002 0.001744 - - TDDFT Gradient time cpu: 97.5s wall: 120.1s + 1 N 0.000000 -0.000039 2.458541 0.000000 -0.000018 0.014806 + 2 C -0.000000 -2.254786 1.415505 -0.000000 0.018957 -0.005428 + 3 C -0.000000 2.254649 1.415377 -0.000000 -0.018960 -0.005444 + 4 C -0.000000 -2.353282 -1.341808 0.000000 -0.022952 -0.002136 + 5 C -0.000000 2.353422 -1.341926 0.000000 0.022964 -0.002154 + 6 C 0.000000 0.000039 -2.573823 -0.000000 0.000009 -0.001266 + 7 H 0.000000 -3.931114 2.619837 -0.000000 -0.002023 -0.000265 + 8 H 0.000001 3.930960 2.619733 0.000000 0.002020 -0.000270 + 9 H -0.000001 4.169135 -2.304855 -0.000000 -0.000869 0.000205 + 10 H -0.000000 -4.168971 -2.304782 0.000000 0.000871 0.000207 + 11 H 0.000001 -0.000013 -4.648007 0.000000 0.000002 0.001745 + + TDDFT Gradient time cpu: 5.3s wall: 5.0s + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -245.85932546 -2.1D-02 0.00819 0.00281 0.06519 0.21851 473.7 +@ 1 -245.85932636 -2.1D-02 0.00819 0.00281 0.06521 0.21858 28.5 @@ -2427,65 +3486,73 @@ Iterative solution of linear equations -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.31465 -0.00071 - 2 Stretch 1 3 1.31465 -0.00069 - 3 Stretch 2 4 1.46002 0.00214 + 1 Stretch 1 2 1.31464 -0.00072 + 2 Stretch 1 3 1.31464 -0.00069 + 3 Stretch 2 4 1.46004 0.00215 4 Stretch 2 7 1.09227 0.00149 - 5 Stretch 3 5 1.46002 0.00214 + 5 Stretch 3 5 1.46004 0.00215 6 Stretch 3 8 1.09227 0.00148 7 Stretch 4 6 1.40566 0.00819 8 Stretch 4 10 1.08759 -0.00087 9 Stretch 5 6 1.40566 0.00817 10 Stretch 5 9 1.08759 -0.00086 11 Stretch 6 11 1.09761 -0.00174 - 12 Bend 1 2 4 116.87298 0.00658 - 13 Bend 1 2 7 119.47904 -0.00253 - 14 Bend 1 3 5 116.88199 0.00659 - 15 Bend 1 3 8 119.47496 -0.00253 - 16 Bend 2 1 3 130.34231 -0.00206 - 17 Bend 2 4 6 115.58827 -0.00515 - 18 Bend 2 4 10 119.98572 0.00270 - 19 Bend 3 5 6 115.57964 -0.00516 - 20 Bend 3 5 9 119.99004 0.00270 - 21 Bend 4 2 7 123.64797 -0.00405 - 22 Bend 4 6 5 124.73481 -0.00081 - 23 Bend 4 6 11 117.63259 0.00041 - 24 Bend 5 3 8 123.64306 -0.00406 - 25 Bend 5 6 11 117.63260 0.00040 - 26 Bend 6 4 10 124.42602 0.00245 - 27 Bend 6 5 9 124.43031 0.00246 - 28 Torsion 1 2 4 6 0.00000 0.00000 - 29 Torsion 1 2 4 10 180.00000 0.00000 - 30 Torsion 1 3 5 6 0.00000 0.00000 - 31 Torsion 1 3 5 9 -180.00000 0.00000 + 12 Bend 1 2 4 116.87088 0.00658 + 13 Bend 1 2 7 119.48019 -0.00253 + 14 Bend 1 3 5 116.87989 0.00659 + 15 Bend 1 3 8 119.47610 -0.00253 + 16 Bend 2 1 3 130.34664 -0.00204 + 17 Bend 2 4 6 115.58721 -0.00515 + 18 Bend 2 4 10 119.98565 0.00270 + 19 Bend 3 5 6 115.57858 -0.00516 + 20 Bend 3 5 9 119.98998 0.00270 + 21 Bend 4 2 7 123.64893 -0.00405 + 22 Bend 4 6 5 124.73680 -0.00081 + 23 Bend 4 6 11 117.63159 0.00041 + 24 Bend 5 3 8 123.64401 -0.00406 + 25 Bend 5 6 11 117.63161 0.00040 + 26 Bend 6 4 10 124.42714 0.00245 + 27 Bend 6 5 9 124.43144 0.00246 + 28 Torsion 1 2 4 6 0.00000 -0.00000 + 29 Torsion 1 2 4 10 180.00000 -0.00000 + 30 Torsion 1 3 5 6 0.00000 -0.00000 + 31 Torsion 1 3 5 9 -180.00000 -0.00000 32 Torsion 2 1 3 5 0.00000 0.00000 33 Torsion 2 1 3 8 -180.00000 0.00000 34 Torsion 2 4 6 5 0.00000 0.00000 35 Torsion 2 4 6 11 180.00000 0.00000 36 Torsion 3 1 2 4 0.00000 0.00000 37 Torsion 3 1 2 7 180.00000 0.00000 - 38 Torsion 3 5 6 4 0.00000 0.00000 + 38 Torsion 3 5 6 4 0.00000 -0.00000 39 Torsion 3 5 6 11 -180.00000 0.00000 - 40 Torsion 4 6 5 9 -180.00000 0.00000 - 41 Torsion 5 6 4 10 -180.00000 0.00000 - 42 Torsion 6 4 2 7 -180.00000 0.00000 - 43 Torsion 6 5 3 8 180.00000 0.00000 - 44 Torsion 7 2 4 10 0.00000 0.00000 - 45 Torsion 8 3 5 9 0.00000 0.00000 + 40 Torsion 4 6 5 9 -180.00000 -0.00000 + 41 Torsion 5 6 4 10 180.00000 0.00000 + 42 Torsion 6 4 2 7 -180.00000 -0.00000 + 43 Torsion 6 5 3 8 180.00000 -0.00000 + 44 Torsion 7 2 4 10 0.00000 -0.00000 + 45 Torsion 8 3 5 9 0.00000 -0.00000 46 Torsion 9 5 6 11 0.00000 0.00000 - 47 Torsion 10 4 6 11 0.00000 0.00000 - - + 47 Torsion 10 4 6 11 0.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2498,7 +3565,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2514,15 +3581,15 @@ Iterative solution of linear equations This is a Direct SCF calculation. AO basis - number of functions: 64 number of shells: 40 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -2536,13 +3603,13 @@ Iterative solution of linear equations Grid pruning is: on Number of quadrature shells: 910 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -2551,430 +3618,759 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 500 iters 500 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : TDDFT/LDA geometry optimization of Pyridine with 6-31G - Time after variat. SCF: 396.5 - Time prior to 1st pass: 396.5 + Time after variat. SCF: 28.6 + Time prior to 1st pass: 28.6 - Grid_pts file = ./tddftgrad_pyridine_opt.gridpts.0 + Grid_pts file = /dev/shm/tddftgrad_pyridine_opt.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 120 Max. recs in file = 90544 + Max. records in memory = 4 Max. recs in file = 5277345 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.62 11623066 + Heap Space remaining (MW): 6.76 6757158 Stack Space remaining (MW): 13.11 13106548 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -245.9683710220 -4.50D+02 4.24D-03 3.61D-03 399.3 - d= 0,ls=0.0,diis 2 -245.9688299563 -4.59D-04 1.12D-03 1.23D-03 401.6 - d= 0,ls=0.0,diis 3 -245.9686024472 2.28D-04 7.32D-04 2.86D-03 403.8 - d= 0,ls=0.0,diis 4 -245.9689887744 -3.86D-04 8.89D-05 3.89D-05 406.0 - d= 0,ls=0.0,diis 5 -245.9689942369 -5.46D-06 2.32D-05 2.80D-06 408.3 - d= 0,ls=0.0,diis 6 -245.9689945834 -3.46D-07 9.15D-06 3.09D-07 410.5 + d= 0,ls=0.0,diis 1 -245.9683703060 -4.50D+02 4.24D-03 3.60D-03 28.7 + d= 0,ls=0.0,diis 2 -245.9688281983 -4.58D-04 1.12D-03 1.23D-03 28.7 + d= 0,ls=0.0,diis 3 -245.9686011251 2.27D-04 7.32D-04 2.86D-03 28.7 + d= 0,ls=0.0,diis 4 -245.9689872466 -3.86D-04 8.89D-05 3.89D-05 28.8 + d= 0,ls=0.0,diis 5 -245.9689927132 -5.47D-06 2.32D-05 2.80D-06 28.8 + d= 0,ls=0.0,diis 6 -245.9689930594 -3.46D-07 9.15D-06 3.09D-07 28.9 - Total DFT energy = -245.968994583441 - One electron energy = -738.156279173720 - Coulomb energy = 321.390338413883 - Exchange-Corr. energy = -33.560530943305 - Nuclear repulsion energy = 204.357477119700 + Total DFT energy = -245.968993059413 + One electron energy = -738.155851605673 + Coulomb energy = 321.390122215515 + Exchange-Corr. energy = -33.560524353114 + Nuclear repulsion energy = 204.357260683860 - Numeric. integr. density = 41.999999981076 - - Total iterative time = 14.0s + Numeric. integr. density = 41.999999979301 + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 6 Occ=2.000000D+00 E=-9.800289D+00 - MO Center= -1.7D-07, -8.6D-02, -7.1D-01, r^2= 1.5D+00 + + Vector 1 Occ=2.000000D+00 E=-1.385167D+01 + MO Center= 8.0D-08, 1.0D-05, 1.3D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.724089 4 C s 37 0.674871 5 C s - - Vector 7 Occ=2.000000D+00 E=-8.666538D-01 - MO Center= -2.3D-07, 3.1D-05, 7.5D-01, r^2= 1.2D+00 + 1 0.994486 1 N s 6 -0.046289 1 N s + 2 0.040930 1 N s + + Vector 2 Occ=2.000000D+00 E=-9.825224D+00 + MO Center= -1.5D-08, -1.3D-01, 7.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.372188 1 N s 2 0.323666 1 N s + 10 0.740934 2 C s 19 -0.662707 3 C s + 11 0.032731 2 C s 20 -0.029464 3 C s + + Vector 3 Occ=2.000000D+00 E=-9.825185D+00 + MO Center= -8.4D-08, 1.3D-01, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.740764 3 C s 10 0.662518 2 C s + 20 0.031030 3 C s 11 0.027563 2 C s + + Vector 4 Occ=2.000000D+00 E=-9.801968D+00 + MO Center= 2.5D-07, 1.5D-06, -1.4D+00, r^2= 4.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.989736 6 C s 28 0.065388 4 C s + 37 0.065405 5 C s 47 0.043823 6 C s + 51 -0.040032 6 C s + + Vector 5 Occ=2.000000D+00 E=-9.800305D+00 + MO Center= -3.4D-07, 8.6D-02, -7.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.727046 5 C s 28 0.677968 4 C s + 38 -0.032474 5 C s 29 0.030264 4 C s + 42 0.027762 5 C s 33 -0.025267 4 C s + + Vector 6 Occ=2.000000D+00 E=-9.800290D+00 + MO Center= -4.0D-07, -8.6D-02, -7.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.724123 4 C s 37 0.674831 5 C s + 46 -0.092653 6 C s 33 -0.036488 4 C s + 42 -0.034627 5 C s 29 0.032602 4 C s + 38 0.030401 5 C s 51 0.029767 6 C s + + Vector 7 Occ=2.000000D+00 E=-8.666531D-01 + MO Center= -6.3D-08, 3.1D-05, 7.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.372189 1 N s 2 0.323667 1 N s 11 0.186677 2 C s 20 0.186693 3 C s - 1 -0.164468 1 N s - - Vector 8 Occ=2.000000D+00 E=-7.216233D-01 - MO Center= 8.8D-08, -5.3D-05, -7.3D-01, r^2= 2.0D+00 + 1 -0.164468 1 N s 5 -0.125307 1 N pz + 13 0.117691 2 C py 22 -0.117701 3 C py + 10 -0.096339 2 C s 19 -0.096347 3 C s + + Vector 8 Occ=2.000000D+00 E=-7.216227D-01 + MO Center= -2.0D-08, -5.3D-05, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.297895 6 C s 51 0.226754 6 C s - 6 -0.202465 1 N s 29 0.200554 4 C s - 38 0.200525 5 C s 2 -0.175877 1 N s - 46 -0.156299 6 C s - - Vector 9 Occ=2.000000D+00 E=-6.931578D-01 - MO Center= -8.8D-08, 2.1D-05, 2.8D-01, r^2= 2.6D+00 + 47 0.297896 6 C s 51 0.226755 6 C s + 6 -0.202463 1 N s 29 0.200554 4 C s + 38 0.200525 5 C s 2 -0.175876 1 N s + 46 -0.156299 6 C s 33 0.132301 4 C s + 42 0.132282 5 C s 28 -0.105328 4 C s + + Vector 9 Occ=2.000000D+00 E=-6.931573D-01 + MO Center= -9.0D-08, 2.1D-05, 2.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.248834 2 C s 20 -0.248821 3 C s - 4 -0.210404 1 N py 15 0.189549 2 C s - 24 -0.189547 3 C s 29 0.188170 4 C s - 38 -0.188196 5 C s - - Vector 10 Occ=2.000000D+00 E=-5.815069D-01 - MO Center= -3.2D-08, 4.1D-05, -9.3D-02, r^2= 3.3D+00 + 11 0.248834 2 C s 20 -0.248822 3 C s + 4 -0.210406 1 N py 15 0.189549 2 C s + 24 -0.189548 3 C s 29 0.188169 4 C s + 38 -0.188195 5 C s 33 0.136995 4 C s + 42 -0.137006 5 C s 10 -0.124623 2 C s + + Vector 10 Occ=2.000000D+00 E=-5.815070D-01 + MO Center= -7.4D-08, 4.1D-05, -9.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.266032 1 N py 29 0.210283 4 C s - 38 -0.210315 5 C s 49 -0.207425 6 C py - 33 0.178670 4 C s 42 -0.178696 5 C s - - Vector 11 Occ=2.000000D+00 E=-5.509073D-01 - MO Center= 3.7D-08, -5.2D-05, -2.3D-01, r^2= 3.6D+00 + 4 0.266031 1 N py 29 0.210284 4 C s + 38 -0.210316 5 C s 49 -0.207426 6 C py + 33 0.178671 4 C s 42 -0.178697 5 C s + 11 -0.146253 2 C s 20 0.146209 3 C s + 14 -0.143790 2 C pz 23 0.143825 3 C pz + + Vector 11 Occ=2.000000D+00 E=-5.509063D-01 + MO Center= -1.0D-07, -5.2D-05, -2.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.206702 6 C s 6 0.175718 1 N s - 51 0.164038 6 C s 2 0.151145 1 N s - - Vector 12 Occ=2.000000D+00 E=-4.767853D-01 - MO Center= 1.4D-07, -6.0D-05, -1.8D-01, r^2= 4.1D+00 + 47 0.206701 6 C s 6 0.175718 1 N s + 51 0.164039 6 C s 2 0.151145 1 N s + 15 -0.148163 2 C s 24 -0.148200 3 C s + 13 0.147368 2 C py 22 -0.147350 3 C py + 11 -0.141409 2 C s 20 -0.141450 3 C s + + Vector 12 Occ=2.000000D+00 E=-4.767849D-01 + MO Center= 1.6D-07, -6.0D-05, -1.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.248754 6 C pz 14 -0.176554 2 C pz - 23 -0.176556 3 C pz - - Vector 13 Occ=2.000000D+00 E=-4.379956D-01 - MO Center= -1.3D-08, -9.7D-06, 1.4D-01, r^2= 3.1D+00 + 50 0.248753 6 C pz 14 -0.176555 2 C pz + 23 -0.176557 3 C pz 63 -0.148666 11 H s + 13 0.132254 2 C py 22 -0.132229 3 C py + 5 -0.126211 1 N pz 31 0.123548 4 C py + 40 -0.123545 5 C py 32 0.119472 4 C pz + + Vector 13 Occ=2.000000D+00 E=-4.379953D-01 + MO Center= -6.1D-08, -9.8D-06, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.291750 1 N py 13 -0.258764 2 C py - 22 -0.258754 3 C py 49 0.258557 6 C py - 32 0.171421 4 C pz 41 -0.171405 5 C pz - 31 -0.160695 4 C py 40 -0.160738 5 C py - - Vector 14 Occ=2.000000D+00 E=-4.263464D-01 - MO Center= -2.6D-08, 8.7D-05, -2.8D-01, r^2= 4.8D+00 + 4 0.291750 1 N py 13 -0.258767 2 C py + 22 -0.258757 3 C py 49 0.258555 6 C py + 32 0.171418 4 C pz 41 -0.171401 5 C pz + 31 -0.160696 4 C py 40 -0.160739 5 C py + 14 -0.120432 2 C pz 23 0.120428 3 C pz + + Vector 14 Occ=2.000000D+00 E=-4.263468D-01 + MO Center= -2.0D-07, 8.7D-05, -2.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.221456 4 C py 40 -0.221454 5 C py - 59 -0.177688 9 H s 61 -0.177667 10 H s - 6 -0.176280 1 N s - - Vector 15 Occ=2.000000D+00 E=-3.897119D-01 - MO Center= -7.3D-09, -3.8D-06, 1.7D-01, r^2= 3.8D+00 + 31 0.221457 4 C py 40 -0.221455 5 C py + 59 -0.177689 9 H s 61 -0.177668 10 H s + 6 -0.176280 1 N s 51 0.149694 6 C s + 13 -0.141286 2 C py 22 0.141297 3 C py + 55 0.131823 7 H s 57 0.131809 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.897114D-01 + MO Center= -1.3D-07, -3.8D-06, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.269227 2 C pz 23 -0.269241 3 C pz - 32 -0.249399 4 C pz 41 0.249378 5 C pz - 13 -0.150809 2 C py 22 -0.150841 3 C py - - Vector 16 Occ=2.000000D+00 E=-3.626923D-01 - MO Center= 3.8D-09, 1.9D-05, 3.9D-01, r^2= 2.5D+00 + 14 0.269229 2 C pz 23 -0.269243 3 C pz + 32 -0.249402 4 C pz 41 0.249381 5 C pz + 13 -0.150806 2 C py 22 -0.150838 3 C py + 55 0.142331 7 H s 57 -0.142359 8 H s + 56 0.123945 7 H s 58 -0.123966 8 H s + + Vector 16 Occ=2.000000D+00 E=-3.626918D-01 + MO Center= 2.3D-07, 1.9D-05, 3.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.330265 1 N px 12 0.244580 2 C px - 21 0.244592 3 C px 7 0.194359 1 N px - 30 0.175878 4 C px 39 0.175877 5 C px - 48 0.170615 6 C px - - Vector 17 Occ=2.000000D+00 E=-3.466629D-01 - MO Center= 6.3D-08, 7.1D-05, -9.0D-01, r^2= 3.2D+00 + 3 0.330267 1 N px 12 0.244580 2 C px + 21 0.244592 3 C px 7 0.194360 1 N px + 30 0.175877 4 C px 39 0.175876 5 C px + 48 0.170614 6 C px 16 0.134059 2 C px + 25 0.134064 3 C px 34 0.098828 4 C px + + Vector 17 Occ=2.000000D+00 E=-3.466625D-01 + MO Center= 1.5D-07, 7.1D-05, -9.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.372426 6 C pz 63 -0.247997 11 H s + 50 0.372425 6 C pz 63 -0.247997 11 H s 64 -0.244983 11 H s 14 0.191493 2 C pz - 23 0.191478 3 C pz 32 -0.187588 4 C pz - 41 -0.187581 5 C pz 5 0.172410 1 N pz - - Vector 18 Occ=2.000000D+00 E=-3.437980D-01 - MO Center= 4.1D-08, -7.5D-05, -3.9D-01, r^2= 4.1D+00 + 23 0.191478 3 C pz 32 -0.187587 4 C pz + 41 -0.187580 5 C pz 5 0.172411 1 N pz + 54 0.118026 6 C pz 33 0.112651 4 C s + + Vector 18 Occ=2.000000D+00 E=-3.437987D-01 + MO Center= -6.1D-08, -7.5D-05, -3.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 -0.297984 6 C py 31 0.292022 4 C py - 40 0.292164 5 C py 4 0.198098 1 N py - 13 -0.181628 2 C py 22 -0.181726 3 C py - 59 0.172426 9 H s 61 -0.172561 10 H s - 60 0.171507 9 H s 62 -0.171598 10 H s - - Vector 19 Occ=2.000000D+00 E=-2.651976D-01 - MO Center= -1.8D-07, -2.6D-05, -3.6D-01, r^2= 2.6D+00 + 49 -0.297984 6 C py 31 0.292023 4 C py + 40 0.292166 5 C py 4 0.198097 1 N py + 13 -0.181626 2 C py 22 -0.181724 3 C py + 59 0.172427 9 H s 61 -0.172562 10 H s + 60 0.171508 9 H s 62 -0.171598 10 H s + + Vector 19 Occ=2.000000D+00 E=-2.651975D-01 + MO Center= 9.2D-08, -2.6D-05, -3.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.372960 6 C px 3 -0.325360 1 N px - 52 0.245450 6 C px 30 0.221869 4 C px - 39 0.221826 5 C px 7 -0.217340 1 N px - - Vector 20 Occ=2.000000D+00 E=-2.397507D-01 - MO Center= -1.4D-07, 1.0D-05, 5.2D-02, r^2= 3.0D+00 + 48 0.372960 6 C px 3 -0.325359 1 N px + 52 0.245451 6 C px 30 0.221870 4 C px + 39 0.221827 5 C px 7 -0.217339 1 N px + 34 0.146788 4 C px 43 0.146760 5 C px + 12 -0.122890 2 C px 21 -0.122938 3 C px + + Vector 20 Occ=2.000000D+00 E=-2.397500D-01 + MO Center= -4.5D-07, 1.0D-05, 5.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.313602 2 C px 21 -0.313575 3 C px - 30 0.291799 4 C px 39 -0.291830 5 C px - 16 0.213351 2 C px 25 -0.213330 3 C px - 34 0.210429 4 C px 43 -0.210450 5 C px - - Vector 21 Occ=2.000000D+00 E=-1.688311D-01 - MO Center= -3.5D-07, 3.4D-05, 1.2D+00, r^2= 2.2D+00 + 30 0.291798 4 C px 39 -0.291830 5 C px + 16 0.213351 2 C px 25 -0.213331 3 C px + 34 0.210429 4 C px 43 -0.210451 5 C px + + Vector 21 Occ=2.000000D+00 E=-1.688305D-01 + MO Center= 1.6D-07, 3.4D-05, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.539697 1 N pz 9 0.416552 1 N pz - 32 0.181335 4 C pz 41 0.181344 5 C pz - 33 0.168678 4 C s 42 0.168705 5 C s - 51 0.169306 6 C s 56 -0.162547 7 H s + 5 0.539698 1 N pz 9 0.416554 1 N pz + 32 0.181336 4 C pz 41 0.181344 5 C pz + 33 0.168677 4 C s 42 0.168704 5 C s + 51 0.169307 6 C s 56 -0.162548 7 H s 58 -0.162569 8 H s 36 0.155760 4 C pz - - Vector 22 Occ=0.000000D+00 E=-6.229139D-02 - MO Center= -1.9D-07, -4.3D-05, -8.9D-03, r^2= 3.3D+00 + + Vector 22 Occ=0.000000D+00 E=-6.229226D-02 + MO Center= -3.8D-07, -4.3D-05, -8.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.392496 4 C px 43 0.392629 5 C px - 16 0.373906 2 C px 25 -0.373758 3 C px + 34 -0.392494 4 C px 43 0.392627 5 C px + 16 0.373904 2 C px 25 -0.373757 3 C px 12 0.337986 2 C px 21 -0.337853 3 C px 30 -0.337360 4 C px 39 0.337464 5 C px - - Vector 23 Occ=0.000000D+00 E=-4.689707D-02 - MO Center= -4.0D-07, 3.3D-05, -6.0D-02, r^2= 3.1D+00 + + Vector 23 Occ=0.000000D+00 E=-4.689672D-02 + MO Center= -9.5D-08, 3.3D-05, -6.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.483564 6 C px 7 0.426442 1 N px - 3 0.387185 1 N px 48 0.383098 6 C px - 34 -0.247892 4 C px 43 -0.247658 5 C px - 16 -0.244490 2 C px 25 -0.244720 3 C px - 12 -0.214961 2 C px 21 -0.215159 3 C px - - Vector 24 Occ=0.000000D+00 E= 6.580778D-02 - MO Center= 6.2D-07, -8.8D-05, -1.3D+00, r^2= 6.6D+00 + 52 0.483563 6 C px 7 0.426442 1 N px + 3 0.387185 1 N px 48 0.383097 6 C px + 34 -0.247893 4 C px 43 -0.247658 5 C px + 16 -0.244491 2 C px 25 -0.244721 3 C px + 12 -0.214962 2 C px 21 -0.215159 3 C px + + Vector 24 Occ=0.000000D+00 E= 6.580789D-02 + MO Center= 1.1D-07, -8.8D-05, -1.3D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.142752 11 H s 60 0.868750 9 H s - 62 0.868805 10 H s 51 -0.631215 6 C s - 33 -0.611494 4 C s 42 -0.611497 5 C s - 54 0.529150 6 C pz 56 0.510718 7 H s - 58 0.510686 8 H s 15 -0.413129 2 C s - - Vector 25 Occ=0.000000D+00 E= 8.607784D-02 - MO Center= -3.5D-07, 2.4D-05, -3.4D-02, r^2= 3.3D+00 + 64 1.142752 11 H s 60 0.868748 9 H s + 62 0.868803 10 H s 51 -0.631209 6 C s + 33 -0.611493 4 C s 42 -0.611496 5 C s + 54 0.529151 6 C pz 56 0.510719 7 H s + 58 0.510687 8 H s 15 -0.413134 2 C s + + Vector 25 Occ=0.000000D+00 E= 8.607701D-02 + MO Center= -1.1D-06, 2.4D-05, -3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.505046 6 C px 34 0.485285 4 C px - 43 0.485286 5 C px 16 -0.457290 2 C px - 25 -0.457312 3 C px 7 0.433033 1 N px + 52 -0.505045 6 C px 34 0.485283 4 C px + 43 0.485284 5 C px 16 -0.457288 2 C px + 25 -0.457310 3 C px 7 0.433033 1 N px 3 0.329690 1 N px 48 -0.316835 6 C px 30 0.307930 4 C px 39 0.307932 5 C px - - Vector 26 Occ=0.000000D+00 E= 1.082386D-01 - MO Center= -2.3D-08, 1.7D-04, 6.1D-02, r^2= 8.9D+00 + + Vector 26 Occ=0.000000D+00 E= 1.082388D-01 + MO Center= 6.2D-08, 1.7D-04, 6.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.063643 9 H s 62 1.063519 10 H s - 56 1.008976 7 H s 58 -1.008998 8 H s - 33 -0.762909 4 C s 42 0.762994 5 C s - 15 -0.730998 2 C s 24 0.731050 3 C s - 35 0.432319 4 C py 44 0.432367 5 C py - - Vector 27 Occ=0.000000D+00 E= 1.178438D-01 - MO Center= 1.4D-06, -2.7D-04, 5.6D-01, r^2= 8.2D+00 + 60 -1.063636 9 H s 62 1.063513 10 H s + 56 1.008982 7 H s 58 -1.009003 8 H s + 33 -0.762901 4 C s 42 0.762986 5 C s + 15 -0.731008 2 C s 24 0.731058 3 C s + 35 0.432316 4 C py 44 0.432364 5 C py + + Vector 27 Occ=0.000000D+00 E= 1.178434D-01 + MO Center= 2.1D-07, -2.7D-04, 5.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 1.400068 6 C s 56 1.252687 7 H s - 58 1.252495 8 H s 15 -1.096034 2 C s - 24 -1.095811 3 C s 64 -0.862081 11 H s - 6 0.537507 1 N s 18 -0.470477 2 C pz - 27 -0.470445 3 C pz 35 -0.444039 4 C py - - Vector 28 Occ=0.000000D+00 E= 1.367659D-01 - MO Center= 3.4D-08, 4.0D-04, 1.3D-02, r^2= 8.4D+00 + 51 1.400056 6 C s 56 1.252686 7 H s + 58 1.252497 8 H s 15 -1.096032 2 C s + 24 -1.095811 3 C s 64 -0.862070 11 H s + 6 0.537506 1 N s 18 -0.470476 2 C pz + 27 -0.470445 3 C pz 35 -0.444043 4 C py + + Vector 28 Occ=0.000000D+00 E= 1.367651D-01 + MO Center= 4.8D-07, 3.8D-04, 1.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.434667 4 C s 42 -1.434722 5 C s - 15 -1.023569 2 C s 24 1.023690 3 C s - 60 1.020118 9 H s 62 -1.019891 10 H s - 56 0.970592 7 H s 58 -0.970820 8 H s - 17 0.565294 2 C py 26 0.565407 3 C py - - Vector 29 Occ=0.000000D+00 E= 1.386135D-01 - MO Center= -1.2D-06, -2.5D-04, -1.3D+00, r^2= 7.0D+00 + 33 1.434675 4 C s 42 -1.434724 5 C s + 15 -1.023560 2 C s 24 1.023683 3 C s + 60 1.020114 9 H s 62 -1.019897 10 H s + 56 0.970582 7 H s 58 -0.970803 8 H s + 17 0.565291 2 C py 26 0.565398 3 C py + + Vector 29 Occ=0.000000D+00 E= 1.386130D-01 + MO Center= 1.8D-07, -2.4D-04, -1.3D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.317808 11 H s 60 -1.186199 9 H s - 62 -1.186400 10 H s 51 -1.133517 6 C s - 6 -0.930697 1 N s 54 0.789920 6 C pz - 33 0.718555 4 C s 42 0.718267 5 C s - 17 0.666836 2 C py 26 -0.666762 3 C py - - Vector 30 Occ=0.000000D+00 E= 2.057461D-01 - MO Center= 7.1D-07, -1.9D-04, 2.0D-01, r^2= 5.3D+00 + 64 1.317810 11 H s 60 -1.186196 9 H s + 62 -1.186388 10 H s 51 -1.133533 6 C s + 6 -0.930703 1 N s 54 0.789914 6 C pz + 33 0.718558 4 C s 42 0.718284 5 C s + 17 0.666830 2 C py 26 -0.666760 3 C py + + Vector 30 Occ=0.000000D+00 E= 2.057460D-01 + MO Center= 2.7D-07, -1.9D-04, 2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.491217 1 N s 54 1.201064 6 C pz - 17 -1.133732 2 C py 26 1.133678 3 C py - 64 1.096465 11 H s 9 -0.655773 1 N pz - 15 -0.624349 2 C s 24 -0.624264 3 C s - 33 -0.590957 4 C s 42 -0.590741 5 C s - - Vector 31 Occ=0.000000D+00 E= 2.312500D-01 - MO Center= 1.2D-07, -1.2D-04, -2.0D-01, r^2= 5.5D+00 + 6 2.491217 1 N s 54 1.201055 6 C pz + 17 -1.133734 2 C py 26 1.133681 3 C py + 64 1.096465 11 H s 9 -0.655764 1 N pz + 15 -0.624331 2 C s 24 -0.624247 3 C s + 33 -0.590951 4 C s 42 -0.590734 5 C s + + Vector 31 Occ=0.000000D+00 E= 2.312483D-01 + MO Center= -8.4D-08, -1.2D-04, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.955136 4 C s 42 -1.955110 5 C s - 18 1.433735 2 C pz 27 -1.433430 3 C pz - 53 1.284870 6 C py 35 0.908346 4 C py - 44 0.908937 5 C py 56 -0.837869 7 H s - 58 0.837695 8 H s 36 0.704839 4 C pz - - Vector 32 Occ=0.000000D+00 E= 2.528660D-01 - MO Center= -1.5D-07, 5.2D-04, -4.9D-01, r^2= 4.4D+00 + 33 1.955092 4 C s 42 -1.955065 5 C s + 18 1.433725 2 C pz 27 -1.433420 3 C pz + 53 1.284836 6 C py 35 0.908336 4 C py + 44 0.908927 5 C py 56 -0.837874 7 H s + 58 0.837699 8 H s 36 0.704849 4 C pz + + Vector 32 Occ=0.000000D+00 E= 2.528642D-01 + MO Center= -3.5D-07, 5.2D-04, -4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.450755 6 C s 36 1.250128 4 C pz - 45 1.250992 5 C pz 18 1.072028 2 C pz - 27 1.072692 3 C pz 35 -1.043677 4 C py - 44 1.043315 5 C py 15 -0.913061 2 C s - 24 -0.914146 3 C s 6 -0.761265 1 N s - - Vector 33 Occ=0.000000D+00 E= 2.841889D-01 - MO Center= -3.0D-08, -1.8D-04, 2.9D-02, r^2= 4.7D+00 + 51 2.450730 6 C s 36 1.250116 4 C pz + 45 1.250979 5 C pz 18 1.072020 2 C pz + 27 1.072682 3 C pz 35 -1.043665 4 C py + 44 1.043304 5 C py 15 -0.913064 2 C s + 24 -0.914149 3 C s 6 -0.761206 1 N s + + Vector 33 Occ=0.000000D+00 E= 2.841884D-01 + MO Center= -3.2D-07, -1.8D-04, 2.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.390718 2 C s 24 -2.390545 3 C s - 8 1.599708 1 N py 36 -1.384936 4 C pz - 45 1.384280 5 C pz 17 1.214055 2 C py - 26 1.214317 3 C py 53 1.180207 6 C py - 60 0.352127 9 H s 62 -0.351966 10 H s - - Vector 34 Occ=0.000000D+00 E= 4.011154D-01 - MO Center= -1.7D-07, 1.1D-03, -2.2D-01, r^2= 5.6D+00 + 15 2.390705 2 C s 24 -2.390532 3 C s + 8 1.599719 1 N py 36 -1.384922 4 C pz + 45 1.384267 5 C pz 17 1.214059 2 C py + 26 1.214320 3 C py 53 1.180225 6 C py + 60 0.352118 9 H s 62 -0.351956 10 H s + + Vector 34 Occ=0.000000D+00 E= 4.011146D-01 + MO Center= 1.7D-07, 1.1D-03, -2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.419891 6 C py 18 -1.609788 2 C pz - 36 -1.604585 4 C pz 27 1.593810 3 C pz - 44 1.582960 5 C py 45 1.590542 5 C pz - 35 1.553630 4 C py 8 -1.513232 1 N py - 26 -1.463180 3 C py 17 -1.440637 2 C py - - Vector 35 Occ=0.000000D+00 E= 4.017596D-01 - MO Center= -6.6D-06, -9.8D-04, 2.9D-02, r^2= 4.1D+00 + 53 3.419898 6 C py 18 -1.609736 2 C pz + 36 -1.604546 4 C pz 27 1.593799 3 C pz + 44 1.582932 5 C py 45 1.590539 5 C pz + 35 1.553678 4 C py 8 -1.513242 1 N py + 26 -1.463158 3 C py 17 -1.440671 2 C py + + Vector 35 Occ=0.000000D+00 E= 4.017583D-01 + MO Center= -1.0D-05, -9.8D-04, 2.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.883836 6 C s 33 -3.169917 4 C s - 42 -3.154036 5 C s 15 2.747024 2 C s - 24 2.741893 3 C s 6 -2.694369 1 N s - 54 2.550464 6 C pz 35 -2.380685 4 C py - 44 2.361317 5 C py 17 1.806842 2 C py - - Vector 36 Occ=0.000000D+00 E= 4.564748D-01 - MO Center= 6.7D-06, -1.1D-05, -1.2D-01, r^2= 3.6D+00 + 51 3.883822 6 C s 33 -3.169856 4 C s + 42 -3.154015 5 C s 15 2.746974 2 C s + 24 2.741856 3 C s 6 -2.694374 1 N s + 54 2.550451 6 C pz 35 -2.380651 4 C py + 44 2.361332 5 C py 17 1.806817 2 C py + + Vector 36 Occ=0.000000D+00 E= 4.564750D-01 + MO Center= 9.9D-06, -1.1D-05, -1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.495665 2 C px 21 0.495663 3 C px - 16 -0.477820 2 C px 25 -0.477824 3 C px + 12 0.495666 2 C px 21 0.495664 3 C px + 16 -0.477821 2 C px 25 -0.477825 3 C px 30 0.440195 4 C px 39 0.440187 5 C px - 48 0.438193 6 C px 52 -0.348047 6 C px - 34 -0.269263 4 C px 43 -0.269252 5 C px - - Vector 37 Occ=0.000000D+00 E= 5.007411D-01 - MO Center= -6.4D-07, -2.2D-03, 3.6D-01, r^2= 3.0D+00 + 48 0.438192 6 C px 52 -0.348047 6 C px + 34 -0.269263 4 C px 43 -0.269251 5 C px + + Vector 37 Occ=0.000000D+00 E= 5.007386D-01 + MO Center= -1.8D-06, -2.2D-03, 3.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 -0.782892 6 C s 35 0.777364 4 C py - 44 -0.774101 5 C py 33 0.742463 4 C s - 42 0.742143 5 C s 13 -0.586068 2 C py - 22 0.585270 3 C py 54 -0.433957 6 C pz - 11 -0.395735 2 C s 20 -0.395711 3 C s - + 51 -0.782872 6 C s 35 0.777345 4 C py + 44 -0.774086 5 C py 33 0.742438 4 C s + 42 0.742118 5 C s 13 -0.586070 2 C py + 22 0.585274 3 C py 54 -0.433942 6 C pz + 11 -0.395737 2 C s 20 -0.395714 3 C s + + Vector 38 Occ=0.000000D+00 E= 5.059321D-01 + MO Center= -1.7D-07, 2.1D-03, -6.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.064463 4 C pz 45 -1.064183 5 C pz + 8 1.055678 1 N py 18 0.774524 2 C pz + 27 -0.773472 3 C pz 35 -0.770980 4 C py + 44 -0.774100 5 C py 17 0.743306 2 C py + 26 0.742147 3 C py 49 -0.646949 6 C py + + Vector 39 Occ=0.000000D+00 E= 5.407482D-01 + MO Center= 4.0D-07, 5.3D-05, -3.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.737537 2 C px 25 0.737655 3 C px + 48 0.680256 6 C px 52 -0.666022 6 C px + 12 -0.503539 2 C px 21 -0.503652 3 C px + 34 -0.331232 4 C px 43 -0.331094 5 C px + 30 0.257618 4 C px 39 0.257483 5 C px + + Vector 40 Occ=0.000000D+00 E= 5.413454D-01 + MO Center= 8.7D-07, -4.7D-05, 1.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543959 4 C px 39 -0.544042 5 C px + 12 0.527060 2 C px 16 -0.525168 2 C px + 21 -0.526941 3 C px 25 0.524978 3 C px + 34 -0.526538 4 C px 43 0.526656 5 C px + + Vector 41 Occ=0.000000D+00 E= 5.589015D-01 + MO Center= -3.9D-07, 8.3D-05, -1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.579437 6 C s 18 0.528844 2 C pz + 27 0.528703 3 C pz 11 0.499775 2 C s + 20 0.499810 3 C s 15 -0.482921 2 C s + 24 -0.482933 3 C s 51 -0.441685 6 C s + 14 -0.422872 2 C pz 23 -0.422835 3 C pz + + Vector 42 Occ=0.000000D+00 E= 5.807751D-01 + MO Center= 1.4D-06, -1.3D-04, -1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.996164 4 C pz 45 0.996530 5 C pz + 18 0.590821 2 C pz 27 0.590719 3 C pz + 51 -0.493310 6 C s 63 0.484713 11 H s + 32 -0.464805 4 C pz 41 -0.464914 5 C pz + 47 0.428863 6 C s 15 -0.392278 2 C s + + Vector 43 Occ=0.000000D+00 E= 5.938786D-01 + MO Center= 1.9D-05, 2.0D-04, 1.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.027655 6 C py 15 -0.835201 2 C s + 24 0.835496 3 C s 8 -0.615828 1 N py + 35 0.536201 4 C py 44 0.536279 5 C py + 49 -0.485773 6 C py 36 -0.466429 4 C pz + 45 0.465969 5 C pz 14 -0.444769 2 C pz + + Vector 44 Occ=0.000000D+00 E= 5.941832D-01 + MO Center= -2.2D-05, 5.5D-05, 3.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.893376 2 C px 25 -0.893398 3 C px + 34 -0.876482 4 C px 43 0.876540 5 C px + 12 -0.537182 2 C px 21 0.537191 3 C px + 30 0.532127 4 C px 39 -0.532161 5 C px + + Vector 45 Occ=0.000000D+00 E= 6.201183D-01 + MO Center= 2.7D-06, -4.9D-04, 6.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.822746 4 C s 42 0.822163 5 C s + 18 0.791813 2 C pz 27 0.791469 3 C pz + 54 -0.726107 6 C pz 5 -0.718009 1 N pz + 6 -0.676539 1 N s 51 0.361351 6 C s + 9 0.359446 1 N pz 59 -0.321760 9 H s + + Vector 46 Occ=0.000000D+00 E= 6.261883D-01 + MO Center= -1.7D-06, -4.9D-05, -8.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.459047 6 C px 34 -1.161473 4 C px + 43 -1.161399 5 C px 48 -0.678792 6 C px + 30 0.542683 4 C px 39 0.542638 5 C px + 16 0.399073 2 C px 25 0.399043 3 C px + 3 -0.255554 1 N px 12 -0.123185 2 C px + + Vector 47 Occ=0.000000D+00 E= 6.390824D-01 + MO Center= 3.3D-07, 3.7D-04, 7.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.024978 4 C s 42 -1.025249 5 C s + 18 0.706044 2 C pz 27 -0.706504 3 C pz + 8 -0.634750 1 N py 14 -0.530706 2 C pz + 23 0.530856 3 C pz 49 0.437091 6 C py + 17 -0.360053 2 C py 26 -0.359765 3 C py + + Vector 48 Occ=0.000000D+00 E= 7.665275D-01 + MO Center= -5.4D-06, -9.5D-05, -1.1D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 3.440741 6 C pz 35 -2.793207 4 C py + 44 2.793189 5 C py 33 -2.449249 4 C s + 42 -2.449227 5 C s 51 2.040281 6 C s + 36 -2.007650 4 C pz 45 -2.007468 5 C pz + 15 1.796801 2 C s 24 1.796778 3 C s + + Vector 49 Occ=0.000000D+00 E= 7.889366D-01 + MO Center= 1.1D-07, 1.6D-04, 1.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.722432 4 C py 44 -1.722703 5 C py + 17 1.664728 2 C py 26 1.664824 3 C py + 56 1.586892 7 H s 58 -1.586974 8 H s + 60 1.505197 9 H s 62 -1.505008 10 H s + 18 -1.359043 2 C pz 27 1.359243 3 C pz + + Vector 50 Occ=0.000000D+00 E= 7.955780D-01 + MO Center= 3.7D-06, 1.3D-05, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.648769 1 N px 3 -0.939579 1 N px + 16 -0.851867 2 C px 25 -0.851912 3 C px + 52 -0.512464 6 C px 34 0.498305 4 C px + 43 0.498313 5 C px 48 0.164481 6 C px + 12 0.158699 2 C px 21 0.158717 3 C px + + Vector 51 Occ=0.000000D+00 E= 8.165481D-01 + MO Center= -2.0D-07, 1.2D-04, -3.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.771137 11 H s 54 1.737278 6 C pz + 56 -1.533373 7 H s 58 -1.533539 8 H s + 18 1.510377 2 C pz 27 1.510538 3 C pz + 17 -1.301607 2 C py 26 1.301615 3 C py + 6 0.876065 1 N s 9 -0.795706 1 N pz + + Vector 52 Occ=0.000000D+00 E= 8.396289D-01 + MO Center= -1.8D-07, -2.8D-04, 7.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.190181 2 C s 24 -2.190360 3 C s + 33 1.784470 4 C s 42 -1.783992 5 C s + 53 1.329254 6 C py 60 1.223321 9 H s + 62 -1.223440 10 H s 56 -1.182147 7 H s + 58 1.181821 8 H s 36 -1.167220 4 C pz + + Vector 53 Occ=0.000000D+00 E= 8.681696D-01 + MO Center= 5.3D-07, 1.7D-04, -5.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.415401 6 C s 33 1.736564 4 C s + 42 1.736749 5 C s 18 1.406709 2 C pz + 27 1.406790 3 C pz 35 -1.136093 4 C py + 44 1.136170 5 C py 64 -1.079422 11 H s + 9 -1.050781 1 N pz 60 -1.042051 9 H s + + Vector 54 Occ=0.000000D+00 E= 9.223925D-01 + MO Center= -3.8D-07, 1.5D-03, -6.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.348860 6 C py 36 -2.495971 4 C pz + 45 2.498959 5 C pz 15 2.165677 2 C s + 24 -2.171869 3 C s 35 2.110953 4 C py + 44 2.112063 5 C py 33 1.760587 4 C s + 42 -1.758874 5 C s 18 -1.080031 2 C pz + + Vector 55 Occ=0.000000D+00 E= 9.261726D-01 + MO Center= -5.6D-07, -1.6D-03, 8.3D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.077736 2 C s 24 3.073040 3 C s + 51 -2.497078 6 C s 36 -1.468697 4 C pz + 45 -1.463460 5 C pz 11 -1.126102 2 C s + 20 -1.124604 3 C s 47 1.009211 6 C s + 33 -0.916952 4 C s 42 -0.920503 5 C s + + Vector 56 Occ=0.000000D+00 E= 9.700035D-01 + MO Center= 4.0D-07, -5.7D-04, 9.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.479884 2 C pz 27 -1.478849 3 C pz + 9 1.465325 1 N pz 15 1.439306 2 C s + 24 1.440256 3 C s 36 -1.144711 4 C pz + 45 -1.142303 5 C pz 6 0.970121 1 N s + 51 -0.857436 6 C s 33 -0.827253 4 C s + + Vector 57 Occ=0.000000D+00 E= 9.774707D-01 + MO Center= -1.5D-07, 4.6D-04, 6.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.841118 1 N py 17 2.607416 2 C py + 26 2.608198 3 C py 36 1.791207 4 C pz + 45 -1.792696 5 C pz 53 -1.752260 6 C py + 35 -0.869567 4 C py 44 -0.870064 5 C py + 18 0.786612 2 C pz 27 -0.788671 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.040331D+00 + MO Center= 1.3D-06, 1.7D-04, -3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.356422 4 C s 42 -4.356923 5 C s + 15 -3.200191 2 C s 24 3.200551 3 C s + 53 2.564029 6 C py 8 -1.611716 1 N py + 29 -1.079345 4 C s 38 1.079577 5 C s + 11 0.923691 2 C s 20 -0.923795 3 C s + + Vector 59 Occ=0.000000D+00 E= 1.107683D+00 + MO Center= 5.6D-07, 2.7D-05, -4.2D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.739859 2 C py 26 -1.740110 3 C py + 35 -1.417537 4 C py 44 1.417678 5 C py + 6 -1.299831 1 N s 47 0.995586 6 C s + 33 0.895053 4 C s 42 0.894858 5 C s + 56 0.664080 7 H s 58 0.664107 8 H s + + Vector 60 Occ=0.000000D+00 E= 1.120549D+00 + MO Center= -1.0D-07, -1.7D-04, -8.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.896657 6 C s 33 -3.277245 4 C s + 42 -3.275992 5 C s 35 -1.190206 4 C py + 44 1.189776 5 C py 18 -1.055100 2 C pz + 27 -1.055171 3 C pz 17 0.982311 2 C py + 26 -0.981948 3 C py 29 0.947838 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.218800D+00 + MO Center= -7.0D-07, 9.3D-05, -1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.603249 1 N py 15 3.219918 2 C s + 24 -3.219765 3 C s 35 -2.438007 4 C py + 44 -2.438210 5 C py 17 1.909092 2 C py + 26 1.908973 3 C py 36 -1.026607 4 C pz + 45 1.026502 5 C pz 18 0.871688 2 C pz + + Vector 62 Occ=0.000000D+00 E= 1.393899D+00 + MO Center= 2.2D-07, 6.4D-05, -2.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.314432 6 C s 54 4.735799 6 C pz + 33 -3.803095 4 C s 42 -3.804030 5 C s + 35 -2.730395 4 C py 44 2.730858 5 C py + 6 2.688450 1 N s 36 -1.747667 4 C pz + 45 -1.747995 5 C pz 2 -1.233131 1 N s + + Vector 63 Occ=0.000000D+00 E= 1.421964D+00 + MO Center= -2.6D-07, -7.6D-05, 7.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.707130 2 C pz 27 -2.707108 3 C pz + 33 2.502312 4 C s 42 -2.500841 5 C s + 8 2.472392 1 N py 35 1.760156 4 C py + 44 1.759207 5 C py 17 -1.580954 2 C py + 26 -1.580968 3 C py 36 1.530052 4 C pz + + Vector 64 Occ=0.000000D+00 E= 1.729128D+00 + MO Center= 3.9D-07, 2.9D-05, 2.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -9.195817 6 C s 6 8.554978 1 N s + 33 8.135092 4 C s 42 8.135160 5 C s + 15 -6.260367 2 C s 24 -6.260702 3 C s + 54 -5.701085 6 C pz 35 4.772746 4 C py + 44 -4.773058 5 C py 17 -3.706582 2 C py + center of mass -------------- - x = -0.00000010 y = 0.00000407 z = 0.01287535 + x = -0.00000013 y = 0.00000408 z = 0.01287449 moments of inertia (a.u.) ------------------ - 619.502588557149 -0.000012460865 0.000041623383 - -0.000012460865 299.065484487217 0.002681654275 - 0.000041623383 0.002681654275 320.437104069984 - + 619.504027212048 -0.000013593258 -0.000008666002 + -0.000013593258 299.066024245704 0.002688123373 + -0.000008666002 0.002688123373 320.438002966468 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -21.000000 42.000000 - - 1 1 0 0 0.000000 0.000002 0.000002 -0.000004 - 1 0 1 0 -0.000033 -0.000090 -0.000090 0.000148 - 1 0 0 1 -0.780484 0.350277 0.350277 -1.481038 - - 2 2 0 0 -27.817055 -13.908528 -13.908528 0.000000 - 2 1 1 0 -0.000002 -0.000004 -0.000004 0.000006 - 2 1 0 1 0.000002 0.000010 0.000010 -0.000019 - 2 0 2 0 -21.269903 -106.956439 -106.956439 192.642976 - 2 0 1 1 -0.000210 0.000578 0.000578 -0.001365 - 2 0 0 2 -26.535868 -99.489651 -99.489651 172.443433 - + 0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000 + + 1 1 0 0 -0.000001 0.000002 0.000002 -0.000005 + 1 0 1 0 -0.000033 -0.000091 -0.000091 0.000148 + 1 0 0 1 -0.780477 0.350296 0.350296 -1.481069 + + 2 2 0 0 -27.817072 -13.908536 -13.908536 0.000000 + 2 1 1 0 -0.000001 -0.000004 -0.000004 0.000006 + 2 1 0 1 -0.000003 -0.000003 -0.000003 0.000004 + 2 0 2 0 -21.269893 -106.956684 -106.956684 192.643475 + 2 0 1 1 -0.000210 0.000579 0.000579 -0.001369 + 2 0 0 2 -26.535842 -99.489807 -99.489807 172.443772 + NWChem TDDFT Module ------------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + General Information ------------------- - No. of orbitals : 128 - Alpha orbitals : 64 - Beta orbitals : 64 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 64 + No. of orbitals : 128 + Alpha orbitals : 64 + Beta orbitals : 64 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 64 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 42 - Alpha electrons : 21 - Beta electrons : 21 - No. of roots : 2 - Max subspacesize : 4400 - Max iterations : 100 - Target root : 1 + No. of electrons : 42 + Alpha electrons : 21 + Beta electrons : 21 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 Target symmetry : a Symmetry restriction : off Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104853504 doubles - Available MA space size is 26205236 doubles + Available GA space size is 5033160704 doubles + Available MA space size is 19913300 doubles Length of a trial vector is 903 Estimated peak GA usage is 15978332 doubles Estimated peak MA usage is 3000 doubles - + 2 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -2988,98 +4384,117 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 2 0 0.57E-01 0.10+100 5.4 - 2 4 0 0.10E-01 0.21E-02 5.4 - 3 8 0 0.24E-02 0.80E-04 8.3 - 4 12 0 0.68E-03 0.28E-05 8.5 - 5 16 1 0.26E-03 0.11E-06 8.4 - 6 18 2 0.78E-04 0.13E-07 5.4 + 1 2 0 0.57E-01 0.10+100 0.6 + 2 4 0 0.10E-01 0.21E-02 0.3 + 3 8 0 0.24E-02 0.80E-04 0.4 + 4 12 0 0.68E-03 0.28E-05 0.5 + 5 16 1 0.27E-03 0.11E-06 0.4 + 6 18 2 0.93E-04 0.16E-07 0.3 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -245.968994583441 a.u. - + + Ground state a -245.968993059413 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.107939316 a.u. 2.9372 eV + Root 1 singlet a 0.107937782 a.u. 2.9371 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00002 Y -0.00001 Z 0.00000 - Transition Moments XX 0.00000 XY 0.18093 XZ -0.00009 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - + Transition Moments X -0.00002 Y -0.00001 Z 0.00001 + Transition Moments XX -0.00000 XY 0.18093 XZ -0.00011 + Transition Moments YY 0.00001 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000002 + Magnetic Dipole 0.0000000093 + Total Oscillator Strength 0.0000000095 + Occ. 21 a --- Virt. 22 a -0.99991 X ---------------------------------------------------------------------------- - Root 2 singlet a 0.133991279 a.u. 3.6461 eV + Root 2 singlet a 0.133990866 a.u. 3.6461 eV ---------------------------------------------------------------------------- - Transition Moments X -0.15075 Y 0.00003 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00008 XZ -0.62848 - Transition Moments YY 0.00002 YZ 0.00000 ZZ -0.00001 - Dipole Oscillator Strength 0.00203 - + Transition Moments X -0.15074 Y -0.00002 Z 0.00005 + Transition Moments XX -0.00001 XY 0.00001 XZ -0.62851 + Transition Moments YY 0.00001 YZ -0.00001 ZZ -0.00004 + Dipole Oscillator Strength 0.0020296640 + Electric Quadrupole 0.0000000051 + Magnetic Dipole 0.0000006913 + Total Oscillator Strength 0.0020303603 + Occ. 21 a --- Virt. 23 a 0.99868 X Occ. 21 a --- Virt. 25 a -0.06592 X - + Target root = 1 Target symmetry = a - Ground state energy = -245.968994583441 - Excitation energy = 0.107939315758 - Excited state energy = -245.861055267683 + Ground state energy = -245.968993059413 + Excitation energy = 0.107937782054 + Excited state energy = -245.861055277358 + + stored tddft:energy -245.861055277358 + fn_civecs: + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + - fn_civecs: ./tddftgrad_pyridine_opt.civecs_singlet - - CI vectors are stored in ./tddftgrad_pyridine_opt.civecs_ + CI vectors are stored in /dev/shm/tddftgrad_pyridine_opt. Line search: step= 1.00 grad=-3.2D-03 hess= 1.5D-03 energy= -245.861055 mode=accept new step= 1.00 predicted energy= -245.861055 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.00000050 0.00001010 1.27945509 - 2 C 6.0000 0.00000008 -1.20897874 0.75196065 - 3 C 6.0000 0.00000002 1.20895393 0.75194220 - 4 C 6.0000 -0.00000032 -1.22824920 -0.70614125 - 5 C 6.0000 0.00000000 1.22827894 -0.70615446 - 6 C 6.0000 0.00000045 -0.00000139 -1.36181747 - 7 H 1.0000 0.00000041 -2.08973186 1.39371246 - 8 H 1.0000 0.00000015 2.08970788 1.39370780 - 9 H 1.0000 -0.00000016 2.18735428 -1.22187232 - 10 H 1.0000 -0.00000024 -2.18732059 -1.22187774 - 11 H 1.0000 0.00000012 -0.00002335 -2.46232539 - + 1 N 7.0000 0.00000008 0.00001007 1.27945243 + 2 C 6.0000 0.00000026 -1.20898084 0.75196336 + 3 C 6.0000 -0.00000036 1.20895605 0.75194488 + 4 C 6.0000 -0.00000082 -1.22825091 -0.70614354 + 5 C 6.0000 0.00000008 1.22828068 -0.70615678 + 6 C 6.0000 0.00000026 -0.00000138 -1.36181840 + 7 H 1.0000 0.00000149 -2.08973321 1.39371662 + 8 H 1.0000 -0.00000114 2.08970918 1.39371197 + 9 H 1.0000 0.00000104 2.18735621 -1.22187455 + 10 H 1.0000 -0.00000129 -2.18732251 -1.22187992 + 11 H 1.0000 0.00000040 -0.00002334 -2.46232651 + Atomic Mass ----------- - + N 14.003070 C 12.000000 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 204.3574771197 + Effective nuclear repulsion energy (a.u.) 204.3572606839 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000035660 0.0001479407 -1.4810379486 - - + -0.0000045892 0.0001482061 -1.4810693603 + + NWChem DFT Module ----------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -3092,7 +4507,7 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3108,15 +4523,15 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G This is a Direct SCF calculation. AO basis - number of functions: 64 number of shells: 40 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -3130,13 +4545,13 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Grid pruning is: on Number of quadrature shells: 910 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -3145,426 +4560,755 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G dE on: start ASAP start dE off: 2 iters 500 iters 500 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : TDDFT/LDA geometry optimization of Pyridine with 6-31G - Time after variat. SCF: 452.1 - Time prior to 1st pass: 452.1 + Time after variat. SCF: 32.0 + Time prior to 1st pass: 32.0 - Grid_pts file = ./tddftgrad_pyridine_opt.gridpts.0 + Grid_pts file = /dev/shm/tddftgrad_pyridine_opt.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 120 Max. recs in file = 90544 + Max. records in memory = 4 Max. recs in file = 5277345 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.62 11623066 + Heap Space remaining (MW): 6.76 6757158 Stack Space remaining (MW): 13.11 13106548 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -245.9689946252 -4.50D+02 5.04D-06 2.09D-08 454.9 - d= 0,ls=0.0,diis 2 -245.9689946165 8.74D-09 3.24D-06 8.62D-08 457.1 + d= 0,ls=0.0,diis 1 -245.9689931014 -4.50D+02 5.04D-06 2.09D-08 32.1 + d= 0,ls=0.0,diis 2 -245.9689930926 8.74D-09 3.23D-06 8.62D-08 32.1 - Total DFT energy = -245.968994616481 - One electron energy = -738.153966280782 - Coulomb energy = 321.387849954487 - Exchange-Corr. energy = -33.560355409886 - Nuclear repulsion energy = 204.357477119700 + Total DFT energy = -245.968993092615 + One electron energy = -738.153540417013 + Coulomb energy = 321.387635583663 + Exchange-Corr. energy = -33.560348943125 + Nuclear repulsion energy = 204.357260683860 - Numeric. integr. density = 41.999999980796 - - Total iterative time = 5.1s + Numeric. integr. density = 41.999999979304 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 1 Occ=2.000000D+00 E=-1.385168D+01 + MO Center= 8.0D-08, 1.0D-05, 1.3D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.994486 1 N s 6 -0.046289 1 N s + 2 0.040929 1 N s + + Vector 2 Occ=2.000000D+00 E=-9.825208D+00 + MO Center= -1.6D-08, -1.3D-01, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.740224 2 C s 19 -0.663500 3 C s + 11 0.032701 2 C s 20 -0.029498 3 C s + + Vector 3 Occ=2.000000D+00 E=-9.825169D+00 + MO Center= -8.3D-08, 1.3D-01, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.740054 3 C s 10 0.663311 2 C s + 20 0.030999 3 C s 11 0.027598 2 C s + + Vector 4 Occ=2.000000D+00 E=-9.801983D+00 + MO Center= 2.6D-07, 1.0D-06, -1.4D+00, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.989871 6 C s 28 0.064367 4 C s + 37 0.064381 5 C s 47 0.043835 6 C s + 51 -0.040076 6 C s + + Vector 5 Occ=2.000000D+00 E=-9.800294D+00 + MO Center= -3.4D-07, 8.3D-02, -7.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.726313 5 C s 28 0.678754 4 C s + 38 -0.032441 5 C s 29 0.030300 4 C s + 42 0.027723 5 C s 33 -0.025308 4 C s + Vector 6 Occ=2.000000D+00 E=-9.800278D+00 - MO Center= -1.7D-07, -8.3D-02, -7.1D-01, r^2= 1.5D+00 + MO Center= -4.0D-07, -8.3D-02, -7.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.723444 4 C s 37 0.675757 5 C s - - Vector 7 Occ=2.000000D+00 E=-8.666493D-01 - MO Center= -2.3D-07, 3.1D-05, 7.5D-01, r^2= 1.2D+00 + 28 0.723478 4 C s 37 0.675718 5 C s + 46 -0.091211 6 C s 33 -0.036442 4 C s + 42 -0.034640 5 C s 29 0.032569 4 C s + 38 0.030437 5 C s 51 0.029709 6 C s + + Vector 7 Occ=2.000000D+00 E=-8.666486D-01 + MO Center= -6.2D-08, 3.1D-05, 7.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.372192 1 N s 2 0.323672 1 N s + 6 0.372193 1 N s 2 0.323672 1 N s 11 0.186674 2 C s 20 0.186690 3 C s - 1 -0.164469 1 N s - - Vector 8 Occ=2.000000D+00 E=-7.216242D-01 - MO Center= 8.9D-08, -5.3D-05, -7.3D-01, r^2= 2.0D+00 + 1 -0.164470 1 N s 5 -0.125306 1 N pz + 13 0.117690 2 C py 22 -0.117701 3 C py + 10 -0.096338 2 C s 19 -0.096346 3 C s + + Vector 8 Occ=2.000000D+00 E=-7.216236D-01 + MO Center= -2.0D-08, -5.3D-05, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.297906 6 C s 51 0.226764 6 C s - 6 -0.202460 1 N s 29 0.200548 4 C s - 38 0.200519 5 C s 2 -0.175873 1 N s - 46 -0.156304 6 C s - - Vector 9 Occ=2.000000D+00 E=-6.931501D-01 - MO Center= -8.7D-08, 2.1D-05, 2.8D-01, r^2= 2.6D+00 + 47 0.297907 6 C s 51 0.226765 6 C s + 6 -0.202459 1 N s 29 0.200548 4 C s + 38 0.200519 5 C s 2 -0.175872 1 N s + 46 -0.156304 6 C s 33 0.132295 4 C s + 42 0.132276 5 C s 28 -0.105325 4 C s + + Vector 9 Occ=2.000000D+00 E=-6.931495D-01 + MO Center= -8.9D-08, 2.1D-05, 2.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.248831 2 C s 20 -0.248818 3 C s - 4 -0.210409 1 N py 15 0.189548 2 C s - 24 -0.189547 3 C s 29 0.188169 4 C s - 38 -0.188196 5 C s - - Vector 10 Occ=2.000000D+00 E=-5.815041D-01 - MO Center= -3.1D-08, 4.1D-05, -9.3D-02, r^2= 3.3D+00 + 11 0.248831 2 C s 20 -0.248819 3 C s + 4 -0.210411 1 N py 15 0.189548 2 C s + 24 -0.189547 3 C s 29 0.188168 4 C s + 38 -0.188195 5 C s 33 0.136995 4 C s + 42 -0.137005 5 C s 10 -0.124622 2 C s + + Vector 10 Occ=2.000000D+00 E=-5.815042D-01 + MO Center= -7.4D-08, 4.1D-05, -9.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.266032 1 N py 29 0.210281 4 C s - 38 -0.210312 5 C s 49 -0.207435 6 C py - 33 0.178662 4 C s 42 -0.178688 5 C s - - Vector 11 Occ=2.000000D+00 E=-5.509031D-01 - MO Center= 3.8D-08, -5.2D-05, -2.3D-01, r^2= 3.6D+00 + 4 0.266031 1 N py 29 0.210282 4 C s + 38 -0.210313 5 C s 49 -0.207436 6 C py + 33 0.178663 4 C s 42 -0.178689 5 C s + 11 -0.146253 2 C s 20 0.146209 3 C s + 14 -0.143785 2 C pz 23 0.143820 3 C pz + + Vector 11 Occ=2.000000D+00 E=-5.509022D-01 + MO Center= -9.9D-08, -5.2D-05, -2.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.206699 6 C s 6 0.175723 1 N s + 47 0.206698 6 C s 6 0.175724 1 N s 51 0.164040 6 C s 2 0.151149 1 N s - - Vector 12 Occ=2.000000D+00 E=-4.767845D-01 - MO Center= 1.4D-07, -6.0D-05, -1.8D-01, r^2= 4.1D+00 + 15 -0.148158 2 C s 24 -0.148195 3 C s + 13 0.147360 2 C py 22 -0.147342 3 C py + 11 -0.141404 2 C s 20 -0.141444 3 C s + + Vector 12 Occ=2.000000D+00 E=-4.767841D-01 + MO Center= 1.6D-07, -6.0D-05, -1.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.248774 6 C pz 14 -0.176537 2 C pz - 23 -0.176539 3 C pz - - Vector 13 Occ=2.000000D+00 E=-4.379915D-01 - MO Center= -1.3D-08, -9.5D-06, 1.4D-01, r^2= 3.1D+00 + 50 0.248774 6 C pz 14 -0.176538 2 C pz + 23 -0.176540 3 C pz 63 -0.148675 11 H s + 13 0.132256 2 C py 22 -0.132231 3 C py + 5 -0.126209 1 N pz 31 0.123562 4 C py + 40 -0.123558 5 C py 32 0.119454 4 C pz + + Vector 13 Occ=2.000000D+00 E=-4.379912D-01 + MO Center= -6.1D-08, -9.6D-06, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.291750 1 N py 13 -0.258756 2 C py - 22 -0.258747 3 C py 49 0.258564 6 C py - 32 0.171422 4 C pz 41 -0.171406 5 C pz - 31 -0.160699 4 C py 40 -0.160741 5 C py - - Vector 14 Occ=2.000000D+00 E=-4.263414D-01 - MO Center= -2.6D-08, 8.6D-05, -2.8D-01, r^2= 4.8D+00 + 4 0.291750 1 N py 13 -0.258759 2 C py + 22 -0.258749 3 C py 49 0.258562 6 C py + 32 0.171419 4 C pz 41 -0.171402 5 C pz + 31 -0.160699 4 C py 40 -0.160742 5 C py + 14 -0.120436 2 C pz 23 0.120432 3 C pz + + Vector 14 Occ=2.000000D+00 E=-4.263418D-01 + MO Center= -2.0D-07, 8.6D-05, -2.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.221451 4 C py 40 -0.221449 5 C py - 59 -0.177687 9 H s 61 -0.177666 10 H s - 6 -0.176281 1 N s - - Vector 15 Occ=2.000000D+00 E=-3.897041D-01 - MO Center= -7.3D-09, -3.7D-06, 1.7D-01, r^2= 3.8D+00 + 31 0.221452 4 C py 40 -0.221450 5 C py + 59 -0.177688 9 H s 61 -0.177667 10 H s + 6 -0.176281 1 N s 51 0.149705 6 C s + 13 -0.141287 2 C py 22 0.141298 3 C py + 55 0.131825 7 H s 57 0.131811 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.897035D-01 + MO Center= -1.3D-07, -3.8D-06, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.269225 2 C pz 23 -0.269239 3 C pz - 32 -0.249396 4 C pz 41 0.249375 5 C pz - 13 -0.150811 2 C py 22 -0.150843 3 C py - - Vector 16 Occ=2.000000D+00 E=-3.626884D-01 - MO Center= 2.6D-09, 1.9D-05, 3.9D-01, r^2= 2.5D+00 + 14 0.269227 2 C pz 23 -0.269241 3 C pz + 32 -0.249398 4 C pz 41 0.249377 5 C pz + 13 -0.150809 2 C py 22 -0.150841 3 C py + 55 0.142333 7 H s 57 -0.142361 8 H s + 56 0.123950 7 H s 58 -0.123970 8 H s + + Vector 16 Occ=2.000000D+00 E=-3.626879D-01 + MO Center= 2.3D-07, 1.9D-05, 3.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.330269 1 N px 12 0.244573 2 C px - 21 0.244586 3 C px 7 0.194362 1 N px - 30 0.175877 4 C px 39 0.175876 5 C px - 48 0.170626 6 C px - - Vector 17 Occ=2.000000D+00 E=-3.466669D-01 - MO Center= 6.4D-08, 7.1D-05, -9.0D-01, r^2= 3.2D+00 + 3 0.330271 1 N px 12 0.244573 2 C px + 21 0.244586 3 C px 7 0.194364 1 N px + 30 0.175876 4 C px 39 0.175875 5 C px + 48 0.170626 6 C px 16 0.134055 2 C px + 25 0.134060 3 C px 34 0.098827 4 C px + + Vector 17 Occ=2.000000D+00 E=-3.466665D-01 + MO Center= 1.5D-07, 7.1D-05, -9.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.372411 6 C pz 63 -0.247991 11 H s - 64 -0.244983 11 H s 14 0.191500 2 C pz - 23 0.191485 3 C pz 32 -0.187597 4 C pz - 41 -0.187590 5 C pz 5 0.172422 1 N pz - - Vector 18 Occ=2.000000D+00 E=-3.437948D-01 - MO Center= 4.1D-08, -7.5D-05, -3.9D-01, r^2= 4.1D+00 + 50 0.372410 6 C pz 63 -0.247991 11 H s + 64 -0.244982 11 H s 14 0.191501 2 C pz + 23 0.191486 3 C pz 32 -0.187597 4 C pz + 41 -0.187590 5 C pz 5 0.172423 1 N pz + 54 0.118015 6 C pz 33 0.112644 4 C s + + Vector 18 Occ=2.000000D+00 E=-3.437955D-01 + MO Center= -6.1D-08, -7.5D-05, -3.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 -0.297981 6 C py 31 0.292016 4 C py - 40 0.292158 5 C py 4 0.198104 1 N py - 13 -0.181631 2 C py 22 -0.181729 3 C py - 59 0.172428 9 H s 61 -0.172562 10 H s - 60 0.171511 9 H s 62 -0.171601 10 H s - + 49 -0.297981 6 C py 31 0.292017 4 C py + 40 0.292159 5 C py 4 0.198103 1 N py + 13 -0.181629 2 C py 22 -0.181726 3 C py + 59 0.172429 9 H s 61 -0.172563 10 H s + 60 0.171512 9 H s 62 -0.171602 10 H s + Vector 19 Occ=2.000000D+00 E=-2.651987D-01 - MO Center= -1.8D-07, -2.7D-05, -3.6D-01, r^2= 2.6D+00 + MO Center= 9.2D-08, -2.6D-05, -3.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.372970 6 C px 3 -0.325365 1 N px + 48 0.372971 6 C px 3 -0.325363 1 N px 52 0.245460 6 C px 30 0.221859 4 C px - 39 0.221815 5 C px 7 -0.217341 1 N px - - Vector 20 Occ=2.000000D+00 E=-2.397427D-01 - MO Center= -1.4D-07, 1.0D-05, 5.2D-02, r^2= 3.0D+00 + 39 0.221816 5 C px 7 -0.217340 1 N px + 34 0.146778 4 C px 43 0.146751 5 C px + 12 -0.122890 2 C px 21 -0.122938 3 C px + + Vector 20 Occ=2.000000D+00 E=-2.397421D-01 + MO Center= -4.5D-07, 1.0D-05, 5.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.313598 2 C px 21 -0.313571 3 C px 30 0.291799 4 C px 39 -0.291831 5 C px - 16 0.213350 2 C px 25 -0.213329 3 C px + 16 0.213350 2 C px 25 -0.213330 3 C px 34 0.210433 4 C px 43 -0.210455 5 C px - - Vector 21 Occ=2.000000D+00 E=-1.688308D-01 - MO Center= -3.5D-07, 3.4D-05, 1.2D+00, r^2= 2.2D+00 + + Vector 21 Occ=2.000000D+00 E=-1.688301D-01 + MO Center= 1.6D-07, 3.4D-05, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.539699 1 N pz 9 0.416550 1 N pz - 32 0.181337 4 C pz 41 0.181345 5 C pz - 33 0.168674 4 C s 42 0.168700 5 C s - 51 0.169304 6 C s 56 -0.162545 7 H s + 5 0.539699 1 N pz 9 0.416552 1 N pz + 32 0.181338 4 C pz 41 0.181346 5 C pz + 33 0.168672 4 C s 42 0.168699 5 C s + 51 0.169305 6 C s 56 -0.162546 7 H s 58 -0.162567 8 H s 36 0.155762 4 C pz - - Vector 22 Occ=0.000000D+00 E=-6.228461D-02 - MO Center= -1.9D-07, -4.3D-05, -8.9D-03, r^2= 3.3D+00 + + Vector 22 Occ=0.000000D+00 E=-6.228549D-02 + MO Center= -3.8D-07, -4.3D-05, -8.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.392499 4 C px 43 0.392632 5 C px - 16 0.373912 2 C px 25 -0.373765 3 C px + 34 -0.392497 4 C px 43 0.392630 5 C px + 16 0.373910 2 C px 25 -0.373763 3 C px 12 0.337985 2 C px 21 -0.337852 3 C px 30 -0.337355 4 C px 39 0.337459 5 C px - - Vector 23 Occ=0.000000D+00 E=-4.689679D-02 - MO Center= -4.0D-07, 3.3D-05, -6.0D-02, r^2= 3.1D+00 + + Vector 23 Occ=0.000000D+00 E=-4.689644D-02 + MO Center= -9.5D-08, 3.3D-05, -6.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.483564 6 C px 7 0.426431 1 N px - 3 0.387181 1 N px 48 0.383099 6 C px - 34 -0.247906 4 C px 43 -0.247671 5 C px - 16 -0.244484 2 C px 25 -0.244714 3 C px + 52 0.483563 6 C px 7 0.426431 1 N px + 3 0.387180 1 N px 48 0.383099 6 C px + 34 -0.247906 4 C px 43 -0.247672 5 C px + 16 -0.244485 2 C px 25 -0.244715 3 C px 12 -0.214957 2 C px 21 -0.215153 3 C px - - Vector 24 Occ=0.000000D+00 E= 6.580615D-02 - MO Center= 6.2D-07, -8.8D-05, -1.3D+00, r^2= 6.6D+00 + + Vector 24 Occ=0.000000D+00 E= 6.580626D-02 + MO Center= 1.1D-07, -8.8D-05, -1.3D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.142890 11 H s 60 0.868707 9 H s - 62 0.868762 10 H s 51 -0.631355 6 C s - 33 -0.611455 4 C s 42 -0.611458 5 C s - 54 0.529218 6 C pz 56 0.510650 7 H s - 58 0.510618 8 H s 15 -0.413056 2 C s - - Vector 25 Occ=0.000000D+00 E= 8.608088D-02 - MO Center= -3.4D-07, 2.4D-05, -3.4D-02, r^2= 3.3D+00 + 64 1.142889 11 H s 60 0.868706 9 H s + 62 0.868760 10 H s 51 -0.631349 6 C s + 33 -0.611454 4 C s 42 -0.611458 5 C s + 54 0.529219 6 C pz 56 0.510651 7 H s + 58 0.510619 8 H s 15 -0.413061 2 C s + + Vector 25 Occ=0.000000D+00 E= 8.608003D-02 + MO Center= -1.1D-06, 2.4D-05, -3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.505031 6 C px 34 0.485287 4 C px - 43 0.485288 5 C px 16 -0.457301 2 C px - 25 -0.457323 3 C px 7 0.433037 1 N px + 52 -0.505030 6 C px 34 0.485285 4 C px + 43 0.485286 5 C px 16 -0.457299 2 C px + 25 -0.457321 3 C px 7 0.433037 1 N px 3 0.329694 1 N px 48 -0.316826 6 C px 30 0.307927 4 C px 39 0.307929 5 C px - - Vector 26 Occ=0.000000D+00 E= 1.082427D-01 - MO Center= -2.3D-08, 1.7D-04, 6.1D-02, r^2= 8.9D+00 + + Vector 26 Occ=0.000000D+00 E= 1.082428D-01 + MO Center= 6.3D-08, 1.7D-04, 6.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.063681 9 H s 62 1.063559 10 H s - 56 1.008944 7 H s 58 -1.008969 8 H s - 33 -0.762958 4 C s 42 0.763043 5 C s - 15 -0.730970 2 C s 24 0.731024 3 C s - 35 0.432339 4 C py 44 0.432385 5 C py - - Vector 27 Occ=0.000000D+00 E= 1.178454D-01 - MO Center= 1.4D-06, -2.8D-04, 5.6D-01, r^2= 8.2D+00 + 60 -1.063674 9 H s 62 1.063553 10 H s + 56 1.008951 7 H s 58 -1.008974 8 H s + 33 -0.762950 4 C s 42 0.763035 5 C s + 15 -0.730980 2 C s 24 0.731032 3 C s + 35 0.432336 4 C py 44 0.432382 5 C py + + Vector 27 Occ=0.000000D+00 E= 1.178451D-01 + MO Center= 2.1D-07, -2.7D-04, 5.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 1.400196 6 C s 56 1.252645 7 H s - 58 1.252452 8 H s 15 -1.096084 2 C s - 24 -1.095860 3 C s 64 -0.862224 11 H s - 6 0.537591 1 N s 18 -0.470458 2 C pz - 27 -0.470425 3 C pz 35 -0.443927 4 C py - - Vector 28 Occ=0.000000D+00 E= 1.367694D-01 - MO Center= 3.3D-08, 4.0D-04, 1.3D-02, r^2= 8.4D+00 + 51 1.400184 6 C s 56 1.252644 7 H s + 58 1.252454 8 H s 15 -1.096082 2 C s + 24 -1.095860 3 C s 64 -0.862213 11 H s + 6 0.537590 1 N s 18 -0.470458 2 C pz + 27 -0.470425 3 C pz 35 -0.443931 4 C py + + Vector 28 Occ=0.000000D+00 E= 1.367686D-01 + MO Center= 4.8D-07, 3.8D-04, 1.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.434667 4 C s 42 -1.434723 5 C s - 15 -1.023593 2 C s 24 1.023712 3 C s - 60 1.020086 9 H s 62 -1.019857 10 H s - 56 0.970628 7 H s 58 -0.970855 8 H s - 17 0.565305 2 C py 26 0.565419 3 C py - - Vector 29 Occ=0.000000D+00 E= 1.386122D-01 - MO Center= -1.2D-06, -2.5D-04, -1.3D+00, r^2= 7.0D+00 + 33 1.434676 4 C s 42 -1.434726 5 C s + 15 -1.023584 2 C s 24 1.023705 3 C s + 60 1.020081 9 H s 62 -1.019864 10 H s + 56 0.970617 7 H s 58 -0.970838 8 H s + 17 0.565302 2 C py 26 0.565409 3 C py + + Vector 29 Occ=0.000000D+00 E= 1.386117D-01 + MO Center= 1.8D-07, -2.4D-04, -1.3D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.317659 11 H s 60 -1.186304 9 H s - 62 -1.186505 10 H s 51 -1.133238 6 C s - 6 -0.930512 1 N s 54 0.789910 6 C pz - 33 0.718517 4 C s 42 0.718228 5 C s - 17 0.666845 2 C py 26 -0.666770 3 C py - + 64 1.317661 11 H s 60 -1.186301 9 H s + 62 -1.186493 10 H s 51 -1.133254 6 C s + 6 -0.930518 1 N s 54 0.789904 6 C pz + 33 0.718519 4 C s 42 0.718245 5 C s + 17 0.666838 2 C py 26 -0.666768 3 C py + Vector 30 Occ=0.000000D+00 E= 2.057484D-01 - MO Center= 7.1D-07, -1.9D-04, 2.0D-01, r^2= 5.3D+00 + MO Center= 2.7D-07, -1.9D-04, 2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.491247 1 N s 54 1.201025 6 C pz - 17 -1.133749 2 C py 26 1.133696 3 C py - 64 1.096371 11 H s 9 -0.655788 1 N pz - 15 -0.624386 2 C s 24 -0.624302 3 C s - 33 -0.590979 4 C s 42 -0.590763 5 C s - - Vector 31 Occ=0.000000D+00 E= 2.312527D-01 - MO Center= 1.2D-07, -1.2D-04, -2.0D-01, r^2= 5.5D+00 + 6 2.491248 1 N s 54 1.201016 6 C pz + 17 -1.133751 2 C py 26 1.133698 3 C py + 64 1.096371 11 H s 9 -0.655779 1 N pz + 15 -0.624368 2 C s 24 -0.624285 3 C s + 33 -0.590973 4 C s 42 -0.590756 5 C s + + Vector 31 Occ=0.000000D+00 E= 2.312510D-01 + MO Center= -8.4D-08, -1.2D-04, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.955185 4 C s 42 -1.955159 5 C s - 18 1.433717 2 C pz 27 -1.433412 3 C pz - 53 1.284978 6 C py 35 0.908389 4 C py - 44 0.908979 5 C py 56 -0.837875 7 H s - 58 0.837701 8 H s 36 0.704786 4 C pz - - Vector 32 Occ=0.000000D+00 E= 2.528690D-01 - MO Center= -1.5D-07, 5.2D-04, -4.9D-01, r^2= 4.4D+00 + 33 1.955141 4 C s 42 -1.955114 5 C s + 18 1.433707 2 C pz 27 -1.433402 3 C pz + 53 1.284943 6 C py 35 0.908379 4 C py + 44 0.908969 5 C py 56 -0.837880 7 H s + 58 0.837705 8 H s 36 0.704796 4 C pz + + Vector 32 Occ=0.000000D+00 E= 2.528672D-01 + MO Center= -3.5D-07, 5.2D-04, -4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.450779 6 C s 36 1.250124 4 C pz - 45 1.250987 5 C pz 18 1.072033 2 C pz - 27 1.072695 3 C pz 35 -1.043704 4 C py - 44 1.043343 5 C py 15 -0.913027 2 C s - 24 -0.914113 3 C s 6 -0.761348 1 N s - - Vector 33 Occ=0.000000D+00 E= 2.841925D-01 - MO Center= -3.0D-08, -1.8D-04, 2.9D-02, r^2= 4.7D+00 + 51 2.450754 6 C s 36 1.250112 4 C pz + 45 1.250974 5 C pz 18 1.072024 2 C pz + 27 1.072686 3 C pz 35 -1.043693 4 C py + 44 1.043332 5 C py 15 -0.913030 2 C s + 24 -0.914115 3 C s 6 -0.761288 1 N s + + Vector 33 Occ=0.000000D+00 E= 2.841920D-01 + MO Center= -3.2D-07, -1.8D-04, 2.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.390730 2 C s 24 -2.390558 3 C s - 8 1.599680 1 N py 36 -1.384968 4 C pz - 45 1.384312 5 C pz 17 1.214045 2 C py - 26 1.214307 3 C py 53 1.180177 6 C py - 60 0.352137 9 H s 62 -0.351975 10 H s - - Vector 34 Occ=0.000000D+00 E= 4.011149D-01 - MO Center= -1.7D-07, 1.1D-03, -2.2D-01, r^2= 5.6D+00 + 15 2.390718 2 C s 24 -2.390545 3 C s + 8 1.599691 1 N py 36 -1.384954 4 C pz + 45 1.384299 5 C pz 17 1.214049 2 C py + 26 1.214310 3 C py 53 1.180194 6 C py + 60 0.352127 9 H s 62 -0.351965 10 H s + + Vector 34 Occ=0.000000D+00 E= 4.011141D-01 + MO Center= 1.7D-07, 1.1D-03, -2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.419884 6 C py 18 -1.609751 2 C pz - 36 -1.604552 4 C pz 27 1.593907 3 C pz - 44 1.582827 5 C py 45 1.590625 5 C pz - 35 1.553743 4 C py 8 -1.513245 1 N py - 26 -1.463091 3 C py 17 -1.440734 2 C py - - Vector 35 Occ=0.000000D+00 E= 4.017646D-01 - MO Center= -6.6D-06, -9.7D-04, 2.9D-02, r^2= 4.1D+00 + 53 3.419890 6 C py 18 -1.609700 2 C pz + 36 -1.604514 4 C pz 27 1.593894 3 C pz + 44 1.582801 5 C py 45 1.590620 5 C pz + 35 1.553787 4 C py 8 -1.513254 1 N py + 26 -1.463071 3 C py 17 -1.440766 2 C py + + Vector 35 Occ=0.000000D+00 E= 4.017633D-01 + MO Center= -1.0D-05, -9.7D-04, 2.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.883828 6 C s 33 -3.169890 4 C s - 42 -3.154142 5 C s 15 2.747039 2 C s - 24 2.741951 3 C s 6 -2.694364 1 N s - 54 2.550472 6 C pz 35 -2.380606 4 C py - 44 2.361401 5 C py 17 1.806767 2 C py - - Vector 36 Occ=0.000000D+00 E= 4.564791D-01 - MO Center= 6.7D-06, -1.1D-05, -1.2D-01, r^2= 3.6D+00 + 51 3.883814 6 C s 33 -3.169830 4 C s + 42 -3.154119 5 C s 15 2.746990 2 C s + 24 2.741913 3 C s 6 -2.694370 1 N s + 54 2.550459 6 C pz 35 -2.380574 4 C py + 44 2.361414 5 C py 17 1.806743 2 C py + + Vector 36 Occ=0.000000D+00 E= 4.564793D-01 + MO Center= 9.9D-06, -1.1D-05, -1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.495644 2 C px 21 0.495642 3 C px - 16 -0.477789 2 C px 25 -0.477793 3 C px + 12 0.495645 2 C px 21 0.495643 3 C px + 16 -0.477790 2 C px 25 -0.477795 3 C px 30 0.440199 4 C px 39 0.440190 5 C px - 48 0.438237 6 C px 52 -0.348110 6 C px + 48 0.438236 6 C px 52 -0.348110 6 C px 34 -0.269256 4 C px 43 -0.269244 5 C px - - Vector 37 Occ=0.000000D+00 E= 5.007478D-01 - MO Center= -6.5D-07, -2.2D-03, 3.6D-01, r^2= 3.0D+00 + + Vector 37 Occ=0.000000D+00 E= 5.007453D-01 + MO Center= -1.8D-06, -2.2D-03, 3.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 -0.782851 6 C s 35 0.777348 4 C py - 44 -0.774082 5 C py 33 0.742449 4 C s - 42 0.742128 5 C s 13 -0.586065 2 C py - 22 0.585267 3 C py 54 -0.433924 6 C pz - 11 -0.395738 2 C s 20 -0.395714 3 C s - + 51 -0.782831 6 C s 35 0.777329 4 C py + 44 -0.774067 5 C py 33 0.742424 4 C s + 42 0.742104 5 C s 13 -0.586067 2 C py + 22 0.585270 3 C py 54 -0.433909 6 C pz + 11 -0.395740 2 C s 20 -0.395717 3 C s + + Vector 38 Occ=0.000000D+00 E= 5.059328D-01 + MO Center= -1.7D-07, 2.1D-03, -6.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.064400 4 C pz 45 -1.064120 5 C pz + 8 1.055686 1 N py 18 0.774484 2 C pz + 27 -0.773431 3 C pz 35 -0.770969 4 C py + 44 -0.774092 5 C py 17 0.743329 2 C py + 26 0.742169 3 C py 49 -0.646976 6 C py + + Vector 39 Occ=0.000000D+00 E= 5.407490D-01 + MO Center= 4.0D-07, 6.3D-05, -3.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.737520 2 C px 25 0.737656 3 C px + 48 0.680269 6 C px 52 -0.666091 6 C px + 12 -0.503549 2 C px 21 -0.503679 3 C px + 34 -0.331158 4 C px 43 -0.331003 5 C px + 30 0.257578 4 C px 39 0.257425 5 C px + + Vector 40 Occ=0.000000D+00 E= 5.413518D-01 + MO Center= 8.8D-07, -5.8D-05, 1.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543969 4 C px 39 -0.544059 5 C px + 12 0.527057 2 C px 16 -0.525158 2 C px + 21 -0.526921 3 C px 25 0.524944 3 C px + 34 -0.526553 4 C px 43 0.526682 5 C px + + Vector 41 Occ=0.000000D+00 E= 5.589068D-01 + MO Center= -3.9D-07, 8.4D-05, -1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.579445 6 C s 18 0.528835 2 C pz + 27 0.528695 3 C pz 11 0.499768 2 C s + 20 0.499803 3 C s 15 -0.482907 2 C s + 24 -0.482919 3 C s 51 -0.441761 6 C s + 14 -0.422871 2 C pz 23 -0.422833 3 C pz + + Vector 42 Occ=0.000000D+00 E= 5.807737D-01 + MO Center= 1.4D-06, -1.3D-04, -1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.996104 4 C pz 45 0.996470 5 C pz + 18 0.590734 2 C pz 27 0.590633 3 C pz + 51 -0.493373 6 C s 63 0.484745 11 H s + 32 -0.464816 4 C pz 41 -0.464926 5 C pz + 47 0.428872 6 C s 15 -0.392239 2 C s + + Vector 43 Occ=0.000000D+00 E= 5.938832D-01 + MO Center= 1.9D-05, 2.0D-04, 1.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.027682 6 C py 15 -0.835151 2 C s + 24 0.835446 3 C s 8 -0.615804 1 N py + 35 0.536219 4 C py 44 0.536297 5 C py + 49 -0.485777 6 C py 36 -0.466496 4 C pz + 45 0.466037 5 C pz 14 -0.444744 2 C pz + + Vector 44 Occ=0.000000D+00 E= 5.941885D-01 + MO Center= -2.2D-05, 5.5D-05, 3.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.893386 2 C px 25 -0.893408 3 C px + 34 -0.876468 4 C px 43 0.876525 5 C px + 12 -0.537196 2 C px 21 0.537205 3 C px + 30 0.532116 4 C px 39 -0.532150 5 C px + + Vector 45 Occ=0.000000D+00 E= 6.201192D-01 + MO Center= 2.7D-06, -4.9D-04, 6.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.822785 4 C s 42 0.822202 5 C s + 18 0.791856 2 C pz 27 0.791512 3 C pz + 54 -0.726161 6 C pz 5 -0.718021 1 N pz + 6 -0.676516 1 N s 51 0.361303 6 C s + 9 0.359443 1 N pz 59 -0.321753 9 H s + + Vector 46 Occ=0.000000D+00 E= 6.261883D-01 + MO Center= -1.7D-06, -4.8D-05, -8.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.459006 6 C px 34 -1.161495 4 C px + 43 -1.161421 5 C px 48 -0.678746 6 C px + 30 0.542706 4 C px 39 0.542661 5 C px + 16 0.399102 2 C px 25 0.399073 3 C px + 3 -0.255555 1 N px 12 -0.123204 2 C px + + Vector 47 Occ=0.000000D+00 E= 6.390869D-01 + MO Center= 3.3D-07, 3.7D-04, 7.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.024947 4 C s 42 -1.025217 5 C s + 18 0.706064 2 C pz 27 -0.706524 3 C pz + 8 -0.634761 1 N py 14 -0.530730 2 C pz + 23 0.530880 3 C pz 49 0.437057 6 C py + 17 -0.360054 2 C py 26 -0.359766 3 C py + + Vector 48 Occ=0.000000D+00 E= 7.665284D-01 + MO Center= -5.4D-06, -9.5D-05, -1.1D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 3.440956 6 C pz 35 -2.793141 4 C py + 44 2.793123 5 C py 33 -2.449175 4 C s + 42 -2.449153 5 C s 51 2.040068 6 C s + 36 -2.007579 4 C pz 45 -2.007397 5 C pz + 15 1.796773 2 C s 24 1.796749 3 C s + + Vector 49 Occ=0.000000D+00 E= 7.889423D-01 + MO Center= 1.1D-07, 1.6D-04, 1.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.722432 4 C py 44 -1.722704 5 C py + 17 1.664702 2 C py 26 1.664799 3 C py + 56 1.586860 7 H s 58 -1.586943 8 H s + 60 1.505216 9 H s 62 -1.505028 10 H s + 18 -1.359028 2 C pz 27 1.359230 3 C pz + + Vector 50 Occ=0.000000D+00 E= 7.955783D-01 + MO Center= 3.7D-06, 1.3D-05, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.648773 1 N px 3 -0.939576 1 N px + 16 -0.851874 2 C px 25 -0.851919 3 C px + 52 -0.512457 6 C px 34 0.498306 4 C px + 43 0.498315 5 C px 48 0.164475 6 C px + 12 0.158703 2 C px 21 0.158721 3 C px + + Vector 51 Occ=0.000000D+00 E= 8.165462D-01 + MO Center= -2.0D-07, 1.2D-04, -3.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.771037 11 H s 54 1.736903 6 C pz + 56 -1.533404 7 H s 58 -1.533570 8 H s + 18 1.510467 2 C pz 27 1.510628 3 C pz + 17 -1.301767 2 C py 26 1.301774 3 C py + 6 0.876288 1 N s 9 -0.795709 1 N pz + + Vector 52 Occ=0.000000D+00 E= 8.396336D-01 + MO Center= -1.8D-07, -2.8D-04, 7.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.190205 2 C s 24 -2.190384 3 C s + 33 1.784528 4 C s 42 -1.784049 5 C s + 53 1.329322 6 C py 60 1.223283 9 H s + 62 -1.223402 10 H s 56 -1.182170 7 H s + 58 1.181843 8 H s 36 -1.167228 4 C pz + + Vector 53 Occ=0.000000D+00 E= 8.681698D-01 + MO Center= 5.2D-07, 1.7D-04, -5.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.415419 6 C s 33 1.736479 4 C s + 42 1.736665 5 C s 18 1.406794 2 C pz + 27 1.406874 3 C pz 35 -1.136197 4 C py + 44 1.136275 5 C py 64 -1.079178 11 H s + 9 -1.050838 1 N pz 60 -1.042105 9 H s + + Vector 54 Occ=0.000000D+00 E= 9.223937D-01 + MO Center= -3.8D-07, 1.5D-03, -6.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.348912 6 C py 36 -2.495986 4 C pz + 45 2.498973 5 C pz 15 2.165562 2 C s + 24 -2.171754 3 C s 35 2.110962 4 C py + 44 2.112073 5 C py 33 1.760681 4 C s + 42 -1.758968 5 C s 18 -1.080033 2 C pz + + Vector 55 Occ=0.000000D+00 E= 9.261756D-01 + MO Center= -5.6D-07, -1.6D-03, 8.3D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.077720 2 C s 24 3.073025 3 C s + 51 -2.497197 6 C s 36 -1.468713 4 C pz + 45 -1.463475 5 C pz 11 -1.126100 2 C s + 20 -1.124602 3 C s 47 1.009249 6 C s + 33 -0.916894 4 C s 42 -0.920446 5 C s + + Vector 56 Occ=0.000000D+00 E= 9.700040D-01 + MO Center= 4.0D-07, -5.7D-04, 9.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.479860 2 C pz 27 -1.478825 3 C pz + 9 1.465297 1 N pz 15 1.439331 2 C s + 24 1.440280 3 C s 36 -1.144750 4 C pz + 45 -1.142343 5 C pz 6 0.970153 1 N s + 51 -0.857487 6 C s 33 -0.827242 4 C s + + Vector 57 Occ=0.000000D+00 E= 9.774749D-01 + MO Center= -1.5D-07, 4.6D-04, 6.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.841181 1 N py 17 2.607441 2 C py + 26 2.608222 3 C py 36 1.791197 4 C pz + 45 -1.792685 5 C pz 53 -1.752270 6 C py + 35 -0.869568 4 C py 44 -0.870064 5 C py + 18 0.786612 2 C pz 27 -0.788670 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.040334D+00 + MO Center= 1.3D-06, 1.7D-04, -3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.356350 4 C s 42 -4.356851 5 C s + 15 -3.200250 2 C s 24 3.200610 3 C s + 53 2.563856 6 C py 8 -1.611677 1 N py + 29 -1.079344 4 C s 38 1.079575 5 C s + 11 0.923710 2 C s 20 -0.923813 3 C s + + Vector 59 Occ=0.000000D+00 E= 1.107686D+00 + MO Center= 5.6D-07, 2.7D-05, -2.1D-04, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.739735 2 C py 26 -1.739986 3 C py + 35 -1.417396 4 C py 44 1.417537 5 C py + 6 -1.299778 1 N s 47 0.995661 6 C s + 33 0.895489 4 C s 42 0.895294 5 C s + 56 0.664039 7 H s 58 0.664067 8 H s + + Vector 60 Occ=0.000000D+00 E= 1.120547D+00 + MO Center= -1.0D-07, -1.7D-04, -8.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.896454 6 C s 33 -3.277107 4 C s + 42 -3.275855 5 C s 35 -1.190320 4 C py + 44 1.189890 5 C py 18 -1.055195 2 C pz + 27 -1.055266 3 C pz 17 0.982508 2 C py + 26 -0.982145 3 C py 29 0.947784 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.218803D+00 + MO Center= -7.0D-07, 9.3D-05, -1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.603226 1 N py 15 3.219900 2 C s + 24 -3.219748 3 C s 35 -2.438016 4 C py + 44 -2.438219 5 C py 17 1.909079 2 C py + 26 1.908960 3 C py 36 -1.026605 4 C pz + 45 1.026500 5 C pz 18 0.871687 2 C pz + + Vector 62 Occ=0.000000D+00 E= 1.393900D+00 + MO Center= 2.2D-07, 6.4D-05, -2.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.314521 6 C s 54 4.735822 6 C pz + 33 -3.803161 4 C s 42 -3.804096 5 C s + 35 -2.730430 4 C py 44 2.730892 5 C py + 6 2.688415 1 N s 36 -1.747668 4 C pz + 45 -1.747997 5 C pz 2 -1.233127 1 N s + + Vector 63 Occ=0.000000D+00 E= 1.421967D+00 + MO Center= -2.6D-07, -7.6D-05, 7.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.707128 2 C pz 27 -2.707106 3 C pz + 33 2.502323 4 C s 42 -2.500853 5 C s + 8 2.472379 1 N py 35 1.760160 4 C py + 44 1.759210 5 C py 17 -1.580964 2 C py + 26 -1.580978 3 C py 36 1.530041 4 C pz + + Vector 64 Occ=0.000000D+00 E= 1.729130D+00 + MO Center= 3.9D-07, 2.9D-05, 2.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -9.195808 6 C s 6 8.554993 1 N s + 33 8.135091 4 C s 42 8.135158 5 C s + 15 -6.260373 2 C s 24 -6.260707 3 C s + 54 -5.701068 6 C pz 35 4.772741 4 C py + 44 -4.773053 5 C py 17 -3.706588 2 C py + center of mass -------------- - x = -0.00000010 y = 0.00000407 z = 0.01287535 + x = -0.00000013 y = 0.00000408 z = 0.01287449 moments of inertia (a.u.) ------------------ - 619.502588557149 -0.000012460865 0.000041623383 - -0.000012460865 299.065484487217 0.002681654275 - 0.000041623383 0.002681654275 320.437104069984 - + 619.504027212048 -0.000013593258 -0.000008666002 + -0.000013593258 299.066024245704 0.002688123373 + -0.000008666002 0.002688123373 320.438002966468 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -21.000000 42.000000 - - 1 1 0 0 0.000000 0.000002 0.000002 -0.000004 + 0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000 + + 1 1 0 0 -0.000001 0.000002 0.000002 -0.000005 1 0 1 0 -0.000033 -0.000091 -0.000091 0.000148 - 1 0 0 1 -0.780319 0.350360 0.350360 -1.481038 - - 2 2 0 0 -27.817082 -13.908541 -13.908541 0.000000 - 2 1 1 0 -0.000002 -0.000004 -0.000004 0.000006 - 2 1 0 1 0.000002 0.000010 0.000010 -0.000019 - 2 0 2 0 -21.269499 -106.956237 -106.956237 192.642976 - 2 0 1 1 -0.000212 0.000577 0.000577 -0.001365 - 2 0 0 2 -26.536788 -99.490111 -99.490111 172.443433 - + 1 0 0 1 -0.780311 0.350379 0.350379 -1.481069 + + 2 2 0 0 -27.817098 -13.908549 -13.908549 0.000000 + 2 1 1 0 -0.000001 -0.000004 -0.000004 0.000006 + 2 1 0 1 -0.000003 -0.000003 -0.000003 0.000004 + 2 0 2 0 -21.269489 -106.956482 -106.956482 192.643475 + 2 0 1 1 -0.000212 0.000579 0.000579 -0.001369 + 2 0 0 2 -26.536761 -99.490267 -99.490267 172.443772 + NWChem TDDFT Module ------------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + General Information ------------------- - No. of orbitals : 128 - Alpha orbitals : 64 - Beta orbitals : 64 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 64 + No. of orbitals : 128 + Alpha orbitals : 64 + Beta orbitals : 64 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 64 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 42 - Alpha electrons : 21 - Beta electrons : 21 - No. of roots : 2 - Max subspacesize : 4400 - Max iterations : 100 - Target root : 1 + No. of electrons : 42 + Alpha electrons : 21 + Beta electrons : 21 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 Target symmetry : a Symmetry restriction : off Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104853504 doubles - Available MA space size is 26205236 doubles + Available GA space size is 5033160704 doubles + Available MA space size is 19913300 doubles Length of a trial vector is 903 Estimated peak GA usage is 15978332 doubles Estimated peak MA usage is 3000 doubles - + 2 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -3578,63 +5322,78 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 2 0 0.57E-01 0.10+100 5.3 - 2 4 0 0.10E-01 0.21E-02 5.3 - 3 8 0 0.24E-02 0.80E-04 8.2 - 4 12 0 0.68E-03 0.28E-05 8.4 - 5 16 1 0.26E-03 0.11E-06 8.3 - 6 18 2 0.78E-04 0.13E-07 5.4 + 1 2 0 0.57E-01 0.10+100 0.3 + 2 4 0 0.10E-01 0.21E-02 0.3 + 3 8 0 0.24E-02 0.80E-04 0.6 + 4 12 0 0.68E-03 0.28E-05 0.5 + 5 16 1 0.27E-03 0.11E-06 0.5 + 6 18 2 0.93E-04 0.16E-07 0.3 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -245.968994616481 a.u. - + + Ground state a -245.968993092615 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.107945755 a.u. 2.9374 eV + Root 1 singlet a 0.107944214 a.u. 2.9373 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00002 Y -0.00001 Z 0.00000 - Transition Moments XX 0.00000 XY 0.18094 XZ -0.00009 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 21 a --- Virt. 22 a -0.99991 X + Transition Moments X 0.00002 Y 0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY -0.18094 XZ 0.00011 + Transition Moments YY -0.00001 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000002 + Magnetic Dipole 0.0000000093 + Total Oscillator Strength 0.0000000095 + + Occ. 21 a --- Virt. 22 a 0.99991 X ---------------------------------------------------------------------------- - Root 2 singlet a 0.133990837 a.u. 3.6461 eV + Root 2 singlet a 0.133990417 a.u. 3.6461 eV ---------------------------------------------------------------------------- - Transition Moments X -0.15074 Y 0.00003 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00008 XZ -0.62847 - Transition Moments YY 0.00002 YZ 0.00000 ZZ -0.00001 - Dipole Oscillator Strength 0.00203 - - Occ. 21 a --- Virt. 23 a 0.99868 X - Occ. 21 a --- Virt. 25 a -0.06592 X - + Transition Moments X 0.15073 Y 0.00002 Z -0.00005 + Transition Moments XX 0.00001 XY -0.00001 XZ 0.62850 + Transition Moments YY -0.00001 YZ 0.00001 ZZ 0.00004 + Dipole Oscillator Strength 0.0020294038 + Electric Quadrupole 0.0000000051 + Magnetic Dipole 0.0000006912 + Total Oscillator Strength 0.0020301000 + + Occ. 21 a --- Virt. 23 a -0.99868 X + Occ. 21 a --- Virt. 25 a 0.06592 X + Target root = 1 Target symmetry = a - Ground state energy = -245.968994616481 - Excitation energy = 0.107945755354 - Excited state energy = -245.861048861127 - - fn_civecs: ./tddftgrad_pyridine_opt.civecs_singlet - - CI vectors are stored in ./tddftgrad_pyridine_opt.civecs_ - + Ground state energy = -245.968993092615 + Excitation energy = 0.107944213513 + Excited state energy = -245.861048879102 + + stored tddft:energy -245.861048879102 + fn_civecs: + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + + CI vectors are stored in /dev/shm/tddftgrad_pyridine_opt. + + NWChem TDDFT Gradient Module ---------------------------- - - - ./tddftgrad_pyridine_opt.civecs_singlet + + + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 498.3s wall: 594.7s - -TDDFT Energy Check( 1) = 0.10794575515601 + Singlet roots 1 + + Start at time cpu: 39.5s wall: 35.3s + + nroot: 1 +TDDFT Energy Check( 1) = 0.10794421334669 Iterative solution of linear equations @@ -3643,22 +5402,40 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 621.7 + Start time 36.6 iter nsub residual time ---- ------ -------- --------- - 1 1 9.04D-01 626.4 - 2 2 6.27D-02 631.4 - 3 3 1.94D-02 636.5 - 4 4 5.35D-03 641.1 - 5 5 1.17D-03 645.8 - 6 6 3.01D-04 650.3 - 7 7 3.68D-05 654.8 - Dipole Moment X 0.00000 Y -0.00013 Z 1.68272 - + 1 1 9.04D-01 36.8 + 2 2 6.27D-02 37.0 + 3 3 1.94D-02 37.2 + 4 4 5.35D-03 37.4 + 5 5 1.17D-03 37.6 + 6 6 3.01D-04 37.8 + 7 7 3.68D-05 38.0 + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 -0.000000 + 1 0 1 0 0.000021 + 1 0 0 1 0.201680 + + 2 2 0 0 -29.092359 + 2 1 1 0 -0.000002 + 2 1 0 1 -0.000002 + 2 0 2 0 -21.962636 + 2 0 1 1 0.000364 + 2 0 0 2 -23.027367 + + No. of electrons (tr(P*S)): 0.4200000E+02 - + Root 1 @@ -3667,23 +5444,24 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 N -0.000001 0.000019 2.417820 0.000000 0.000009 0.000613 - 2 C 0.000000 -2.284639 1.421000 0.000000 0.002495 -0.000680 - 3 C 0.000000 2.284592 1.420965 0.000000 -0.002508 -0.000683 - 4 C -0.000001 -2.321054 -1.334413 0.000000 -0.002345 -0.000488 - 5 C 0.000000 2.321111 -1.334438 0.000000 0.002351 -0.000487 - 6 C 0.000001 -0.000003 -2.573462 0.000000 -0.000001 0.003074 - 7 H 0.000001 -3.949021 2.633735 0.000000 -0.001667 -0.000592 - 8 H 0.000000 3.948975 2.633726 0.000000 0.001668 -0.000590 - 9 H 0.000000 4.133500 -2.309004 0.000000 -0.000678 0.000273 - 10 H 0.000000 -4.133437 -2.309014 0.000000 0.000677 0.000272 - 11 H 0.000000 -0.000044 -4.653120 0.000000 -0.000001 -0.000711 - - TDDFT Gradient time cpu: 97.4s wall: 124.4s + 1 N 0.000000 0.000019 2.417815 0.000000 0.000009 0.000611 + 2 C 0.000000 -2.284643 1.421005 -0.000000 0.002495 -0.000676 + 3 C -0.000001 2.284596 1.420970 0.000000 -0.002507 -0.000679 + 4 C -0.000002 -2.321058 -1.334418 0.000000 -0.002346 -0.000490 + 5 C 0.000000 2.321114 -1.334443 -0.000000 0.002352 -0.000490 + 6 C 0.000000 -0.000003 -2.573464 -0.000000 -0.000001 0.003073 + 7 H 0.000003 -3.949023 2.633743 -0.000000 -0.001667 -0.000592 + 8 H -0.000002 3.948978 2.633734 -0.000000 0.001668 -0.000590 + 9 H 0.000002 4.133504 -2.309008 0.000000 -0.000678 0.000273 + 10 H -0.000002 -4.133440 -2.309018 -0.000000 0.000677 0.000272 + 11 H 0.000001 -0.000044 -4.653122 0.000000 -0.000001 -0.000711 + + TDDFT Gradient time cpu: 6.5s wall: 5.5s + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -245.86104886 -1.7D-03 0.00100 0.00047 0.01681 0.04165 719.1 +@ 2 -245.86104888 -1.7D-03 0.00100 0.00047 0.01681 0.04157 40.8 @@ -3692,65 +5470,73 @@ Iterative solution of linear equations -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31905 0.00045 2 Stretch 1 3 1.31902 0.00045 3 Stretch 2 4 1.45823 -0.00095 4 Stretch 2 7 1.08976 0.00100 - 5 Stretch 3 5 1.45822 -0.00095 + 5 Stretch 3 5 1.45823 -0.00095 6 Stretch 3 8 1.08977 0.00100 - 7 Stretch 4 6 1.39230 -0.00014 + 7 Stretch 4 6 1.39230 -0.00013 8 Stretch 4 10 1.08895 -0.00073 - 9 Stretch 5 6 1.39232 -0.00013 + 9 Stretch 5 6 1.39233 -0.00013 10 Stretch 5 9 1.08894 -0.00073 11 Stretch 6 11 1.10051 0.00071 - 12 Bend 1 2 4 114.32933 0.00025 - 13 Bend 1 2 7 120.34928 0.00067 - 14 Bend 1 3 5 114.33299 0.00025 - 15 Bend 1 3 8 120.34721 0.00067 - 16 Bend 2 1 3 132.85419 -0.00061 - 17 Bend 2 4 6 117.33748 -0.00036 - 18 Bend 2 4 10 119.02613 0.00023 - 19 Bend 3 5 6 117.33422 -0.00036 - 20 Bend 3 5 9 119.02732 0.00023 - 21 Bend 4 2 7 125.32139 -0.00092 - 22 Bend 4 6 5 123.81179 0.00084 - 23 Bend 4 6 11 118.09352 -0.00042 - 24 Bend 5 3 8 125.31980 -0.00092 - 25 Bend 5 6 11 118.09470 -0.00042 - 26 Bend 6 4 10 123.63639 0.00014 - 27 Bend 6 5 9 123.63846 0.00014 - 28 Torsion 1 2 4 6 0.00008 0.00000 + 12 Bend 1 2 4 114.32906 0.00025 + 13 Bend 1 2 7 120.34945 0.00067 + 14 Bend 1 3 5 114.33272 0.00025 + 15 Bend 1 3 8 120.34737 0.00067 + 16 Bend 2 1 3 132.85469 -0.00061 + 17 Bend 2 4 6 117.33741 -0.00036 + 18 Bend 2 4 10 119.02611 0.00023 + 19 Bend 3 5 6 117.33416 -0.00036 + 20 Bend 3 5 9 119.02729 0.00023 + 21 Bend 4 2 7 125.32149 -0.00092 + 22 Bend 4 6 5 123.81195 0.00084 + 23 Bend 4 6 11 118.09344 -0.00042 + 24 Bend 5 3 8 125.31991 -0.00092 + 25 Bend 5 6 11 118.09461 -0.00042 + 26 Bend 6 4 10 123.63648 0.00014 + 27 Bend 6 5 9 123.63855 0.00014 + 28 Torsion 1 2 4 6 0.00010 -0.00000 29 Torsion 1 2 4 10 -180.00000 0.00000 30 Torsion 1 3 5 6 0.00000 0.00000 - 31 Torsion 1 3 5 9 180.00000 0.00000 - 32 Torsion 2 1 3 5 0.00007 0.00000 - 33 Torsion 2 1 3 8 -179.99995 0.00000 - 34 Torsion 2 4 6 5 -0.00008 0.00000 - 35 Torsion 2 4 6 11 -180.00000 0.00000 - 36 Torsion 3 1 2 4 -0.00008 0.00000 - 37 Torsion 3 1 2 7 179.99994 0.00000 - 38 Torsion 3 5 6 4 0.00006 0.00000 - 39 Torsion 3 5 6 11 180.00000 0.00000 - 40 Torsion 4 6 5 9 -180.00000 0.00000 - 41 Torsion 5 6 4 10 180.00000 0.00000 - 42 Torsion 6 4 2 7 -179.99995 0.00000 - 43 Torsion 6 5 3 8 180.00000 0.00000 - 44 Torsion 7 2 4 10 0.00000 0.00000 - 45 Torsion 8 3 5 9 0.00000 0.00000 - 46 Torsion 9 5 6 11 0.00000 0.00000 - 47 Torsion 10 4 6 11 0.00006 0.00000 - - + 31 Torsion 1 3 5 9 -179.99992 0.00000 + 32 Torsion 2 1 3 5 0.00000 -0.00000 + 33 Torsion 2 1 3 8 180.00000 -0.00000 + 34 Torsion 2 4 6 5 -0.00011 0.00000 + 35 Torsion 2 4 6 11 179.99994 0.00000 + 36 Torsion 3 1 2 4 0.00000 0.00000 + 37 Torsion 3 1 2 7 179.99995 0.00000 + 38 Torsion 3 5 6 4 0.00000 -0.00000 + 39 Torsion 3 5 6 11 180.00000 -0.00000 + 40 Torsion 4 6 5 9 180.00000 -0.00000 + 41 Torsion 5 6 4 10 180.00000 -0.00000 + 42 Torsion 6 4 2 7 -179.99988 -0.00000 + 43 Torsion 6 5 3 8 -180.00000 0.00000 + 44 Torsion 7 2 4 10 0.00005 0.00000 + 45 Torsion 8 3 5 9 0.00009 0.00000 + 46 Torsion 9 5 6 11 -0.00006 -0.00000 + 47 Torsion 10 4 6 11 0.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -3763,7 +5549,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3779,15 +5565,15 @@ Iterative solution of linear equations This is a Direct SCF calculation. AO basis - number of functions: 64 number of shells: 40 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -3801,13 +5587,13 @@ Iterative solution of linear equations Grid pruning is: on Number of quadrature shells: 910 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -3816,439 +5602,758 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 500 iters 500 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : TDDFT/LDA geometry optimization of Pyridine with 6-31G - Time after variat. SCF: 595.8 - Time prior to 1st pass: 595.8 + Time after variat. SCF: 40.9 + Time prior to 1st pass: 40.9 - Grid_pts file = ./tddftgrad_pyridine_opt.gridpts.0 + Grid_pts file = /dev/shm/tddftgrad_pyridine_opt.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 120 Max. recs in file = 90544 + Max. records in memory = 4 Max. recs in file = 5277345 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.62 11623066 + Heap Space remaining (MW): 6.76 6757158 Stack Space remaining (MW): 13.11 13106548 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -245.9682924521 -4.50D+02 5.18D-04 8.25D-05 598.6 - d= 0,ls=0.0,diis 2 -245.9683040001 -1.15D-05 1.11D-04 2.24D-05 600.8 - d= 0,ls=0.0,diis 3 -245.9683012730 2.73D-06 6.64D-05 4.18D-05 603.0 - d= 0,ls=0.0,diis 4 -245.9683069839 -5.71D-06 1.29D-05 5.75D-07 605.3 - d= 0,ls=0.0,diis 5 -245.9683070638 -8.00D-08 4.38D-06 7.13D-08 607.5 + d= 0,ls=0.0,diis 1 -245.9682925056 -4.50D+02 5.18D-04 8.24D-05 41.0 + d= 0,ls=0.0,diis 2 -245.9683040378 -1.15D-05 1.11D-04 2.24D-05 41.1 + d= 0,ls=0.0,diis 3 -245.9683013153 2.72D-06 6.64D-05 4.18D-05 41.2 + d= 0,ls=0.0,diis 4 -245.9683070201 -5.70D-06 1.29D-05 5.72D-07 41.3 + d= 0,ls=0.0,diis 5 -245.9683070997 -7.96D-08 4.38D-06 7.13D-08 41.3 - Total DFT energy = -245.968307063834 - One electron energy = -738.156875239011 - Coulomb energy = 321.391037567487 - Exchange-Corr. energy = -33.560893236631 - Nuclear repulsion energy = 204.358423844321 + Total DFT energy = -245.968307099727 + One electron energy = -738.156891214187 + Coulomb energy = 321.391045296191 + Exchange-Corr. energy = -33.560893453560 + Nuclear repulsion energy = 204.358432271830 - Numeric. integr. density = 41.999999985422 - - Total iterative time = 11.7s + Numeric. integr. density = 41.999999982595 + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 6 Occ=2.000000D+00 E=-9.800462D+00 - MO Center= -4.0D-07, -9.8D-02, -7.1D-01, r^2= 1.5D+00 + + Vector 1 Occ=2.000000D+00 E=-1.385112D+01 + MO Center= -3.2D-07, 6.2D-06, 1.3D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.727064 4 C s 37 0.670309 5 C s - - Vector 7 Occ=2.000000D+00 E=-8.666152D-01 - MO Center= -2.0D-07, 2.0D-05, 7.5D-01, r^2= 1.2D+00 + 1 0.994481 1 N s 6 -0.046037 1 N s + 2 0.040894 1 N s + + Vector 2 Occ=2.000000D+00 E=-9.825046D+00 + MO Center= -2.9D-07, -9.2D-02, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.729242 2 C s 19 -0.675551 3 C s + 11 0.032253 2 C s 20 -0.030012 3 C s + + Vector 3 Occ=2.000000D+00 E=-9.825006D+00 + MO Center= -3.1D-07, 9.2D-02, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.729069 3 C s 10 0.675365 2 C s + 20 0.030506 3 C s 11 0.028126 2 C s + + Vector 4 Occ=2.000000D+00 E=-9.801992D+00 + MO Center= 1.1D-07, 3.8D-06, -1.4D+00, r^2= 4.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.988815 6 C s 28 0.071997 4 C s + 37 0.072035 5 C s 47 0.043756 6 C s + 51 -0.039886 6 C s + + Vector 5 Occ=2.000000D+00 E=-9.800479D+00 + MO Center= -5.5D-07, 9.9D-02, -7.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.730645 5 C s 28 0.674087 4 C s + 38 -0.032631 5 C s 29 0.030083 4 C s + 42 0.027917 5 C s 33 -0.025033 4 C s + + Vector 6 Occ=2.000000D+00 E=-9.800462D+00 + MO Center= -6.0D-07, -9.9D-02, -7.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.727114 4 C s 37 0.670255 5 C s + 46 -0.101988 6 C s 33 -0.036702 4 C s + 42 -0.034558 5 C s 29 0.032744 4 C s + 38 0.030206 5 C s 51 0.030063 6 C s + + Vector 7 Occ=2.000000D+00 E=-8.666153D-01 + MO Center= -3.4D-07, 2.0D-05, 7.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.372276 1 N s 2 0.323775 1 N s 11 0.186775 2 C s 20 0.186786 3 C s - 1 -0.164560 1 N s - - Vector 8 Occ=2.000000D+00 E=-7.216551D-01 - MO Center= -7.3D-08, -5.1D-05, -7.3D-01, r^2= 2.0D+00 + 1 -0.164560 1 N s 5 -0.124887 1 N pz + 13 0.117786 2 C py 22 -0.117793 3 C py + 10 -0.096333 2 C s 19 -0.096339 3 C s + + Vector 8 Occ=2.000000D+00 E=-7.216552D-01 + MO Center= -1.9D-07, -5.1D-05, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.298494 6 C s 51 0.225753 6 C s 6 -0.200486 1 N s 29 0.200310 4 C s 38 0.200283 5 C s 2 -0.175313 1 N s - 46 -0.156546 6 C s - + 46 -0.156546 6 C s 33 0.133199 4 C s + 42 0.133182 5 C s 28 -0.105267 4 C s + Vector 9 Occ=2.000000D+00 E=-6.930189D-01 - MO Center= -1.5D-07, 2.5D-05, 2.9D-01, r^2= 2.6D+00 + MO Center= -2.4D-07, 2.5D-05, 2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.249416 2 C s 20 -0.249407 3 C s 4 -0.212110 1 N py 15 0.189945 2 C s 24 -0.189945 3 C s 29 0.187168 4 C s - 38 -0.187191 5 C s - - Vector 10 Occ=2.000000D+00 E=-5.816200D-01 - MO Center= -1.8D-07, 3.7D-05, -1.0D-01, r^2= 3.3D+00 + 38 -0.187191 5 C s 33 0.136383 4 C s + 42 -0.136393 5 C s 10 -0.124899 2 C s + + Vector 10 Occ=2.000000D+00 E=-5.816201D-01 + MO Center= -2.4D-07, 3.7D-05, -1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.264596 1 N py 29 0.211280 4 C s - 38 -0.211305 5 C s 49 -0.207919 6 C py + 38 -0.211305 5 C s 49 -0.207920 6 C py 33 0.179403 4 C s 42 -0.179424 5 C s - - Vector 11 Occ=2.000000D+00 E=-5.504231D-01 - MO Center= -7.5D-08, -4.2D-05, -2.3D-01, r^2= 3.6D+00 + 11 -0.144972 2 C s 20 0.144940 3 C s + 14 -0.144022 2 C pz 23 0.144048 3 C pz + + Vector 11 Occ=2.000000D+00 E=-5.504232D-01 + MO Center= -2.0D-07, -4.2D-05, -2.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.206215 6 C s 6 0.176855 1 N s 51 0.164426 6 C s 2 0.151932 1 N s - + 13 0.147098 2 C py 15 -0.147748 2 C s + 22 -0.147085 3 C py 24 -0.147774 3 C s + 11 -0.141039 2 C s 20 -0.141067 3 C s + Vector 12 Occ=2.000000D+00 E=-4.772293D-01 MO Center= 1.2D-07, -4.8D-05, -1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.247571 6 C pz 14 -0.176944 2 C pz - 23 -0.176944 3 C pz - - Vector 13 Occ=2.000000D+00 E=-4.374594D-01 - MO Center= -1.1D-07, 5.0D-06, 1.4D-01, r^2= 3.1D+00 + 23 -0.176944 3 C pz 63 -0.148805 11 H s + 13 0.133739 2 C py 22 -0.133721 3 C py + 5 -0.127036 1 N pz 31 0.121484 4 C py + 40 -0.121481 5 C py 55 -0.121846 7 H s + + Vector 13 Occ=2.000000D+00 E=-4.374595D-01 + MO Center= -2.5D-07, 5.3D-06, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.291917 1 N py 13 -0.258622 2 C py 22 -0.258621 3 C py 49 0.258757 6 C py 32 0.172022 4 C pz 41 -0.172013 5 C pz 31 -0.160656 4 C py 40 -0.160677 5 C py - + 14 -0.120568 2 C pz 23 0.120561 3 C pz + Vector 14 Occ=2.000000D+00 E=-4.260883D-01 - MO Center= -1.4D-07, 4.8D-05, -2.9D-01, r^2= 4.8D+00 + MO Center= -1.8D-07, 4.8D-05, -2.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.223377 4 C py 40 -0.223381 5 C py 6 -0.176775 1 N s 59 -0.177545 9 H s - 61 -0.177530 10 H s - + 61 -0.177530 10 H s 51 0.147582 6 C s + 13 -0.140151 2 C py 22 0.140149 3 C py + 55 0.131122 7 H s 57 0.131109 8 H s + Vector 15 Occ=2.000000D+00 E=-3.899683D-01 - MO Center= -9.0D-08, 4.5D-06, 1.9D-01, r^2= 3.8D+00 + MO Center= -2.0D-07, 4.6D-06, 1.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.269180 2 C pz 23 -0.269191 3 C pz 32 -0.248918 4 C pz 41 0.248903 5 C pz - 13 -0.154872 2 C py 22 -0.154895 3 C py - + 13 -0.154873 2 C py 22 -0.154895 3 C py + 55 0.145053 7 H s 57 -0.145073 8 H s + 56 0.126062 7 H s 58 -0.126077 8 H s + Vector 16 Occ=2.000000D+00 E=-3.626349D-01 - MO Center= -5.8D-07, 9.7D-06, 3.9D-01, r^2= 2.5D+00 + MO Center= -3.2D-07, 9.7D-06, 3.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.330587 1 N px 12 0.244546 2 C px 21 0.244554 3 C px 7 0.194816 1 N px 30 0.175745 4 C px 39 0.175743 5 C px - 48 0.170426 6 C px - - Vector 17 Occ=2.000000D+00 E=-3.477079D-01 - MO Center= 1.3D-07, 7.5D-05, -9.0D-01, r^2= 3.2D+00 + 48 0.170426 6 C px 16 0.133823 2 C px + 25 0.133826 3 C px 34 0.098962 4 C px + + Vector 17 Occ=2.000000D+00 E=-3.477080D-01 + MO Center= 2.6D-08, 7.5D-05, -9.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.371475 6 C pz 63 -0.247931 11 H s 64 -0.243620 11 H s 14 0.191414 2 C pz 23 0.191413 3 C pz 32 -0.188593 4 C pz 41 -0.188598 5 C pz 5 0.171341 1 N pz - + 54 0.118386 6 C pz 33 0.111898 4 C s + Vector 18 Occ=2.000000D+00 E=-3.432589D-01 - MO Center= -1.1D-07, -7.8D-05, -4.2D-01, r^2= 4.1D+00 + MO Center= -8.3D-08, -7.8D-05, -4.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -0.296482 6 C py 31 0.294125 4 C py - 40 0.294202 5 C py 4 0.198745 1 N py + 40 0.294203 5 C py 4 0.198745 1 N py 13 -0.178781 2 C py 22 -0.178834 3 C py 59 0.174593 9 H s 60 0.173954 9 H s 61 -0.174671 10 H s 62 -0.174006 10 H s - - Vector 19 Occ=2.000000D+00 E=-2.653165D-01 - MO Center= -3.8D-07, -2.5D-05, -3.7D-01, r^2= 2.6D+00 + + Vector 19 Occ=2.000000D+00 E=-2.653166D-01 + MO Center= -1.4D-07, -2.5D-05, -3.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.373290 6 C px 3 -0.324627 1 N px + 48 0.373290 6 C px 3 -0.324626 1 N px 52 0.245730 6 C px 30 0.221940 4 C px 39 0.221903 5 C px 7 -0.216861 1 N px - - Vector 20 Occ=2.000000D+00 E=-2.394514D-01 - MO Center= -4.6D-07, 1.6D-05, 5.3D-02, r^2= 3.0D+00 + 34 0.146628 4 C px 43 0.146605 5 C px + 12 -0.123035 2 C px 21 -0.123074 3 C px + + Vector 20 Occ=2.000000D+00 E=-2.394515D-01 + MO Center= -7.4D-07, 1.7D-05, 5.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.313774 2 C px 21 -0.313753 3 C px - 30 0.291644 4 C px 39 -0.291671 5 C px + 30 0.291643 4 C px 39 -0.291671 5 C px 16 0.213691 2 C px 25 -0.213676 3 C px 34 0.210346 4 C px 43 -0.210365 5 C px - - Vector 21 Occ=2.000000D+00 E=-1.682193D-01 - MO Center= -2.1D-07, 2.3D-05, 1.2D+00, r^2= 2.1D+00 + + Vector 21 Occ=2.000000D+00 E=-1.682194D-01 + MO Center= -9.5D-08, 2.3D-05, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.540522 1 N pz 9 0.418340 1 N pz 32 0.181143 4 C pz 41 0.181150 5 C pz 51 0.174811 6 C s 33 0.165856 4 C s 42 0.165875 5 C s 56 -0.161669 7 H s - 58 -0.161685 8 H s 36 0.155798 4 C pz - - Vector 22 Occ=0.000000D+00 E=-6.240579D-02 - MO Center= -4.4D-07, -2.4D-05, -1.0D-02, r^2= 3.3D+00 + 58 -0.161684 8 H s 36 0.155798 4 C pz + + Vector 22 Occ=0.000000D+00 E=-6.240581D-02 + MO Center= -7.3D-07, -2.4D-05, -1.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -0.392394 4 C px 43 0.392497 5 C px 16 0.373401 2 C px 25 -0.373291 3 C px 12 0.337691 2 C px 21 -0.337592 3 C px 30 -0.337664 4 C px 39 0.337745 5 C px - - Vector 23 Occ=0.000000D+00 E=-4.668451D-02 - MO Center= -1.7D-07, 2.2D-05, -6.3D-02, r^2= 3.1D+00 + + Vector 23 Occ=0.000000D+00 E=-4.668452D-02 + MO Center= -5.1D-07, 2.2D-05, -6.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.483612 6 C px 7 0.426776 1 N px - 3 0.387255 1 N px 48 0.382934 6 C px + 3 0.387256 1 N px 48 0.382934 6 C px 34 -0.248484 4 C px 43 -0.248305 5 C px 16 -0.244457 2 C px 25 -0.244630 3 C px 12 -0.214452 2 C px 21 -0.214600 3 C px - - Vector 24 Occ=0.000000D+00 E= 6.591690D-02 - MO Center= 3.0D-07, -6.7D-05, -1.3D+00, r^2= 6.6D+00 + + Vector 24 Occ=0.000000D+00 E= 6.591687D-02 + MO Center= 5.4D-07, -6.8D-05, -1.3D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.148952 11 H s 60 0.867993 9 H s - 62 0.868032 10 H s 51 -0.641811 6 C s + 62 0.868033 10 H s 51 -0.641811 6 C s 33 -0.608483 4 C s 42 -0.608493 5 C s - 54 0.530720 6 C pz 56 0.507156 7 H s - 58 0.507126 8 H s 15 -0.408052 2 C s - - Vector 25 Occ=0.000000D+00 E= 8.605170D-02 - MO Center= 2.1D-07, 1.2D-05, -3.4D-02, r^2= 3.3D+00 + 54 0.530720 6 C pz 56 0.507157 7 H s + 58 0.507126 8 H s 15 -0.408053 2 C s + + Vector 25 Occ=0.000000D+00 E= 8.605172D-02 + MO Center= -5.3D-07, 1.2D-05, -3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.504966 6 C px 34 0.484629 4 C px + 52 -0.504966 6 C px 34 0.484630 4 C px 43 0.484626 5 C px 16 -0.457648 2 C px 25 -0.457661 3 C px 7 0.433775 1 N px 3 0.329709 1 N px 48 -0.316872 6 C px 12 -0.306503 2 C px 21 -0.306510 3 C px - + Vector 26 Occ=0.000000D+00 E= 1.086396D-01 - MO Center= 2.6D-07, 1.2D-04, 5.9D-02, r^2= 8.9D+00 + MO Center= 4.8D-07, 1.2D-04, 5.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.065126 9 H s 62 1.065015 10 H s - 56 1.008984 7 H s 58 -1.008971 8 H s + 60 -1.065126 9 H s 62 1.065014 10 H s + 56 1.008986 7 H s 58 -1.008970 8 H s 33 -0.757424 4 C s 42 0.757492 5 C s - 15 -0.733493 2 C s 24 0.733512 3 C s - 35 0.437684 4 C py 44 0.437735 5 C py - - Vector 27 Occ=0.000000D+00 E= 1.186875D-01 - MO Center= -3.7D-08, -1.8D-04, 6.0D-01, r^2= 8.2D+00 + 15 -0.733496 2 C s 24 0.733510 3 C s + 35 0.437684 4 C py 44 0.437736 5 C py + + Vector 27 Occ=0.000000D+00 E= 1.186874D-01 + MO Center= 3.1D-07, -1.8D-04, 6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 1.384568 6 C s 56 1.270124 7 H s - 58 1.270003 8 H s 15 -1.096501 2 C s - 24 -1.096357 3 C s 64 -0.849048 11 H s - 6 0.519592 1 N s 18 -0.476958 2 C pz + 51 1.384568 6 C s 56 1.270121 7 H s + 58 1.270005 8 H s 15 -1.096500 2 C s + 24 -1.096358 3 C s 64 -0.849049 11 H s + 6 0.519592 1 N s 18 -0.476956 2 C pz 27 -0.476942 3 C pz 35 -0.443982 4 C py - + Vector 28 Occ=0.000000D+00 E= 1.362248D-01 - MO Center= 4.9D-07, 4.4D-04, 1.3D-02, r^2= 8.4D+00 + MO Center= 9.6D-07, 4.2D-04, 1.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.440670 4 C s 42 -1.440767 5 C s - 15 -1.017357 2 C s 24 1.017434 3 C s - 60 1.014025 9 H s 62 -1.013757 10 H s - 56 0.964324 7 H s 58 -0.964558 8 H s - 17 0.561908 2 C py 26 0.562054 3 C py - + 33 1.440674 4 C s 42 -1.440764 5 C s + 15 -1.017355 2 C s 24 1.017437 3 C s + 60 1.014018 9 H s 62 -1.013764 10 H s + 56 0.964326 7 H s 58 -0.964555 8 H s + 17 0.561911 2 C py 26 0.562051 3 C py + Vector 29 Occ=0.000000D+00 E= 1.381881D-01 - MO Center= -2.1D-07, -3.4D-04, -1.3D+00, r^2= 7.0D+00 + MO Center= -3.4D-07, -3.2D-04, -1.3D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.322188 11 H s 60 -1.179751 9 H s - 62 -1.180012 10 H s 51 -1.141825 6 C s - 6 -0.952611 1 N s 54 0.789691 6 C pz - 33 0.717950 4 C s 42 0.717601 5 C s - 17 0.670650 2 C py 26 -0.670546 3 C py - + 64 1.322188 11 H s 60 -1.179759 9 H s + 62 -1.180006 10 H s 51 -1.141823 6 C s + 6 -0.952610 1 N s 54 0.789691 6 C pz + 33 0.717940 4 C s 42 0.717611 5 C s + 17 0.670647 2 C py 26 -0.670548 3 C py + Vector 30 Occ=0.000000D+00 E= 2.055393D-01 - MO Center= 1.1D-07, -1.2D-04, 1.9D-01, r^2= 5.3D+00 + MO Center= 4.3D-07, -1.2D-04, 1.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.489738 1 N s 54 1.201402 6 C pz - 17 -1.123340 2 C py 26 1.123300 3 C py + 6 2.489739 1 N s 54 1.201402 6 C pz + 17 -1.123340 2 C py 26 1.123301 3 C py 64 1.103680 11 H s 9 -0.646443 1 N pz - 15 -0.623948 2 C s 24 -0.623871 3 C s - 33 -0.592500 4 C s 42 -0.592405 5 C s - + 15 -0.623947 2 C s 24 -0.623872 3 C s + 33 -0.592502 4 C s 42 -0.592406 5 C s + Vector 31 Occ=0.000000D+00 E= 2.304274D-01 - MO Center= -1.1D-07, -1.0D-04, -2.0D-01, r^2= 5.5D+00 + MO Center= -2.5D-07, -9.9D-05, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.940425 4 C s 42 -1.940378 5 C s - 18 1.428685 2 C pz 27 -1.428451 3 C pz - 53 1.281045 6 C py 35 0.906357 4 C py - 44 0.906773 5 C py 56 -0.858486 7 H s - 58 0.858371 8 H s 36 0.691125 4 C pz - - Vector 32 Occ=0.000000D+00 E= 2.533879D-01 - MO Center= -2.7D-07, 4.1D-04, -5.0D-01, r^2= 4.4D+00 + 18 1.428684 2 C pz 27 -1.428450 3 C pz + 53 1.281045 6 C py 35 0.906358 4 C py + 44 0.906774 5 C py 56 -0.858485 7 H s + 58 0.858371 8 H s 36 0.691124 4 C pz + + Vector 32 Occ=0.000000D+00 E= 2.533880D-01 + MO Center= -4.7D-07, 4.1D-04, -5.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.446978 6 C s 36 1.264264 4 C pz - 45 1.264931 5 C pz 18 1.080959 2 C pz - 27 1.081453 3 C pz 35 -1.033912 4 C py - 44 1.033655 5 C py 15 -0.940608 2 C s - 24 -0.941448 3 C s 54 0.737929 6 C pz - - Vector 33 Occ=0.000000D+00 E= 2.850324D-01 - MO Center= -3.1D-07, -1.6D-04, 3.0D-02, r^2= 4.7D+00 + 51 2.446979 6 C s 36 1.264266 4 C pz + 45 1.264933 5 C pz 18 1.080960 2 C pz + 27 1.081454 3 C pz 35 -1.033911 4 C py + 44 1.033654 5 C py 15 -0.940610 2 C s + 24 -0.941451 3 C s 54 0.737929 6 C pz + + Vector 33 Occ=0.000000D+00 E= 2.850325D-01 + MO Center= -4.6D-07, -1.6D-04, 3.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.409682 2 C s 24 -2.409499 3 C s - 8 1.613641 1 N py 36 -1.384117 4 C pz - 45 1.383586 5 C pz 17 1.230235 2 C py - 26 1.230419 3 C py 53 1.149501 6 C py + 15 2.409683 2 C s 24 -2.409499 3 C s + 8 1.613642 1 N py 36 -1.384117 4 C pz + 45 1.383585 5 C pz 17 1.230237 2 C py + 26 1.230420 3 C py 53 1.149500 6 C py 60 0.350488 9 H s 62 -0.350364 10 H s - - Vector 34 Occ=0.000000D+00 E= 3.997821D-01 - MO Center= 2.8D-07, 2.9D-04, -2.3D-01, r^2= 5.6D+00 + + Vector 34 Occ=0.000000D+00 E= 3.997820D-01 + MO Center= -2.6D-07, 2.9D-04, -2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.416269 6 C py 36 -1.613751 4 C pz - 18 -1.602820 2 C pz 45 1.610427 5 C pz - 27 1.599102 3 C pz 35 1.554660 4 C py - 44 1.561547 5 C py 8 -1.499310 1 N py - 17 -1.432882 2 C py 26 -1.438350 3 C py - - Vector 35 Occ=0.000000D+00 E= 4.018208D-01 - MO Center= -9.7D-06, -2.2D-04, 3.3D-02, r^2= 4.1D+00 + 53 3.416269 6 C py 36 -1.613747 4 C pz + 18 -1.602814 2 C pz 45 1.610435 5 C pz + 27 1.599110 3 C pz 35 1.554672 4 C py + 44 1.561532 5 C py 8 -1.499309 1 N py + 17 -1.432891 2 C py 26 -1.438338 3 C py + + Vector 35 Occ=0.000000D+00 E= 4.018209D-01 + MO Center= -8.2D-06, -2.2D-04, 3.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.915559 6 C s 33 -3.181970 4 C s - 42 -3.178171 5 C s 6 -2.720212 1 N s - 15 2.731778 2 C s 24 2.730624 3 C s - 54 2.582221 6 C pz 35 -2.387886 4 C py - 44 2.383375 5 C py 17 1.813229 2 C py - + 51 3.915565 6 C s 33 -3.181965 4 C s + 42 -3.178180 5 C s 6 -2.720213 1 N s + 15 2.731775 2 C s 24 2.730625 3 C s + 54 2.582225 6 C pz 35 -2.387880 4 C py + 44 2.383386 5 C py 17 1.813222 2 C py + Vector 36 Occ=0.000000D+00 E= 4.565219D-01 - MO Center= 1.0D-05, -1.1D-05, -1.2D-01, r^2= 3.6D+00 + MO Center= 5.1D-06, -1.1D-05, -1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.495471 2 C px 21 0.495468 3 C px - 16 -0.478155 2 C px 25 -0.478157 3 C px + 16 -0.478156 2 C px 25 -0.478157 3 C px 30 0.440544 4 C px 39 0.440537 5 C px 48 0.437926 6 C px 52 -0.349105 6 C px 34 -0.268763 4 C px 43 -0.268752 5 C px - + Vector 37 Occ=0.000000D+00 E= 4.994182D-01 - MO Center= -2.1D-06, -1.2D-03, 3.6D-01, r^2= 3.0D+00 + MO Center= -9.7D-07, -1.2D-03, 3.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.738270 4 C py 44 -0.736485 5 C py - 51 -0.726183 6 C s 33 0.701736 4 C s - 42 0.701596 5 C s 13 -0.589039 2 C py - 22 0.588602 3 C py 11 -0.405099 2 C s - 20 -0.405093 3 C s 54 -0.400526 6 C pz - + 35 0.738266 4 C py 44 -0.736483 5 C py + 51 -0.726178 6 C s 33 0.701733 4 C s + 42 0.701592 5 C s 13 -0.589038 2 C py + 22 0.588603 3 C py 11 -0.405100 2 C s + 20 -0.405094 3 C s 54 -0.400523 6 C pz + Vector 38 Occ=0.000000D+00 E= 5.063524D-01 - MO Center= -8.0D-07, 1.1D-03, -6.5D-01, r^2= 4.0D+00 + MO Center= -6.3D-08, 1.1D-03, -6.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.067781 4 C pz 45 -1.067635 5 C pz - 8 1.059185 1 N py 18 0.798835 2 C pz - 27 -0.798340 3 C pz 35 -0.766452 4 C py - 44 -0.767991 5 C py 17 0.742896 2 C py + 36 1.067782 4 C pz 45 -1.067636 5 C pz + 8 1.059185 1 N py 18 0.798836 2 C pz + 27 -0.798342 3 C pz 35 -0.766454 4 C py + 44 -0.767990 5 C py 17 0.742896 2 C py 26 0.742168 3 C py 49 -0.649744 6 C py - + + Vector 39 Occ=0.000000D+00 E= 5.406652D-01 + MO Center= 2.7D-06, 1.0D-04, -3.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.736617 2 C px 25 0.736805 3 C px + 48 0.680997 6 C px 52 -0.666623 6 C px + 12 -0.503461 2 C px 21 -0.503647 3 C px + 34 -0.329743 4 C px 43 -0.329537 5 C px + 30 0.256869 4 C px 39 0.256663 5 C px + + Vector 40 Occ=0.000000D+00 E= 5.414964D-01 + MO Center= -3.4D-07, -9.3D-05, 1.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543291 4 C px 39 -0.543404 5 C px + 12 0.527852 2 C px 16 -0.526061 2 C px + 21 -0.527666 3 C px 25 0.525777 3 C px + 34 -0.525999 4 C px 43 0.526154 5 C px + + Vector 41 Occ=0.000000D+00 E= 5.586043D-01 + MO Center= -1.4D-06, 9.2D-05, -1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.571281 6 C s 18 0.533627 2 C pz + 27 0.533500 3 C pz 11 0.495901 2 C s + 20 0.495935 3 C s 15 -0.491072 2 C s + 24 -0.491110 3 C s 51 -0.447719 6 C s + 14 -0.421482 2 C pz 23 -0.421457 3 C pz + + Vector 42 Occ=0.000000D+00 E= 5.803977D-01 + MO Center= -1.2D-06, -6.8D-05, -1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.995665 4 C pz 45 0.995988 5 C pz + 18 0.593846 2 C pz 27 0.593827 3 C pz + 51 -0.519355 6 C s 63 0.488491 11 H s + 32 -0.466288 4 C pz 41 -0.466390 5 C pz + 47 0.435129 6 C s 15 -0.404648 2 C s + + Vector 43 Occ=0.000000D+00 E= 5.941942D-01 + MO Center= 1.5D-05, 4.7D-05, 3.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.892218 2 C px 25 -0.892237 3 C px + 34 -0.877273 4 C px 43 0.877322 5 C px + 12 -0.536467 2 C px 21 0.536475 3 C px + 30 0.532750 4 C px 39 -0.532778 5 C px + + Vector 44 Occ=0.000000D+00 E= 5.948045D-01 + MO Center= -1.9D-05, 1.1D-04, 9.0D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.024009 6 C py 15 -0.851234 2 C s + 24 0.851454 3 C s 8 -0.623955 1 N py + 35 0.534801 4 C py 44 0.534874 5 C py + 49 -0.487344 6 C py 36 -0.478145 4 C pz + 45 0.477799 5 C pz 14 -0.431509 2 C pz + + Vector 45 Occ=0.000000D+00 E= 6.213453D-01 + MO Center= 3.6D-06, -3.5D-04, 6.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.846741 4 C s 42 0.846309 5 C s + 18 0.807656 2 C pz 27 0.807396 3 C pz + 54 -0.750476 6 C pz 5 -0.720579 1 N pz + 6 -0.666481 1 N s 9 0.355008 1 N pz + 51 0.342890 6 C s 59 -0.323975 9 H s + + Vector 46 Occ=0.000000D+00 E= 6.262378D-01 + MO Center= -1.1D-06, -4.3D-05, -8.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.459186 6 C px 34 -1.161936 4 C px + 43 -1.161872 5 C px 48 -0.678285 6 C px + 30 0.543027 4 C px 39 0.542989 5 C px + 16 0.401417 2 C px 25 0.401391 3 C px + 3 -0.254393 1 N px 12 -0.124083 2 C px + + Vector 47 Occ=0.000000D+00 E= 6.393558D-01 + MO Center= 9.8D-07, 2.6D-04, 7.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.022630 4 C s 42 -1.022815 5 C s + 18 0.717841 2 C pz 27 -0.718181 3 C pz + 8 -0.639312 1 N py 14 -0.535277 2 C pz + 23 0.535384 3 C pz 49 0.434110 6 C py + 17 -0.350457 2 C py 26 -0.350256 3 C py + + Vector 48 Occ=0.000000D+00 E= 7.665026D-01 + MO Center= -4.7D-06, -3.6D-05, -1.1D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 3.453408 6 C pz 35 -2.784416 4 C py + 44 2.784438 5 C py 33 -2.458948 4 C s + 42 -2.458919 5 C s 51 2.026728 6 C s + 36 -1.995501 4 C pz 45 -1.995382 5 C pz + 64 1.796518 11 H s 15 1.780062 2 C s + + Vector 49 Occ=0.000000D+00 E= 7.888930D-01 + MO Center= 3.9D-07, 5.8D-05, 9.6D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.734068 4 C py 44 -1.734208 5 C py + 17 1.643143 2 C py 26 1.643146 3 C py + 56 1.565447 7 H s 58 -1.565442 8 H s + 60 1.527080 9 H s 62 -1.526978 10 H s + 18 -1.362505 2 C pz 27 1.362572 3 C pz + + Vector 50 Occ=0.000000D+00 E= 7.954705D-01 + MO Center= 2.4D-06, 8.6D-06, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.648956 1 N px 3 -0.940079 1 N px + 16 -0.851299 2 C px 25 -0.851330 3 C px + 52 -0.510267 6 C px 34 0.495170 4 C px + 43 0.495174 5 C px 48 0.163712 6 C px + 12 0.158588 2 C px 21 0.158600 3 C px + + Vector 51 Occ=0.000000D+00 E= 8.177742D-01 + MO Center= 1.7D-07, 1.0D-04, -3.0D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.765882 11 H s 54 1.726669 6 C pz + 56 -1.539634 7 H s 58 -1.539774 8 H s + 18 1.527867 2 C pz 27 1.528004 3 C pz + 17 -1.291147 2 C py 26 1.291194 3 C py + 6 0.860408 1 N s 9 -0.800129 1 N pz + + Vector 52 Occ=0.000000D+00 E= 8.401464D-01 + MO Center= 2.2D-07, -2.0D-04, 1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.189469 2 C s 24 -2.189589 3 C s + 33 1.795027 4 C s 42 -1.794692 5 C s + 53 1.337115 6 C py 56 -1.220232 7 H s + 58 1.220037 8 H s 60 1.190203 9 H s + 62 -1.190322 10 H s 36 -1.154100 4 C pz + + Vector 53 Occ=0.000000D+00 E= 8.679114D-01 + MO Center= -2.2D-07, 1.4D-04, -5.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.424565 6 C s 33 1.753270 4 C s + 42 1.753408 5 C s 18 1.411502 2 C pz + 27 1.411585 3 C pz 35 -1.139283 4 C py + 44 1.139340 5 C py 64 -1.085536 11 H s + 9 -1.048856 1 N pz 60 -1.043052 9 H s + + Vector 54 Occ=0.000000D+00 E= 9.217895D-01 + MO Center= -8.7D-07, 1.3D-03, -6.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.325626 6 C py 36 -2.506072 4 C pz + 45 2.508679 5 C pz 15 2.182508 2 C s + 24 -2.187962 3 C s 35 2.102999 4 C py + 44 2.103972 5 C py 33 1.733124 4 C s + 42 -1.731640 5 C s 18 -1.077332 2 C pz + + Vector 55 Occ=0.000000D+00 E= 9.257414D-01 + MO Center= -3.0D-07, -1.4D-03, 1.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.067762 2 C s 24 3.063595 3 C s + 51 -2.482486 6 C s 36 -1.460274 4 C pz + 45 -1.455638 5 C pz 11 -1.126980 2 C s + 20 -1.125665 3 C s 47 0.998490 6 C s + 33 -0.895683 4 C s 42 -0.898750 5 C s + + Vector 56 Occ=0.000000D+00 E= 9.727117D-01 + MO Center= 3.6D-07, -7.5D-04, 9.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.463827 2 C pz 27 -1.462501 3 C pz + 9 1.449717 1 N pz 15 1.418835 2 C s + 24 1.419939 3 C s 36 -1.153483 4 C pz + 45 -1.150385 5 C pz 6 1.020439 1 N s + 51 -0.973403 6 C s 33 -0.770327 4 C s + + Vector 57 Occ=0.000000D+00 E= 9.767370D-01 + MO Center= -5.6D-07, 6.7D-04, 6.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.809109 1 N py 17 2.579916 2 C py + 26 2.581063 3 C py 36 1.745699 4 C pz + 45 -1.747686 5 C pz 53 -1.656813 6 C py + 35 -0.851363 4 C py 44 -0.852223 5 C py + 18 0.755851 2 C pz 27 -0.758480 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.039650D+00 + MO Center= 1.6D-06, 1.4D-04, -3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.339859 4 C s 42 -4.340236 5 C s + 15 -3.194367 2 C s 24 3.194653 3 C s + 53 2.593740 6 C py 8 -1.667985 1 N py + 29 -1.069770 4 C s 38 1.069951 5 C s + 11 0.918062 2 C s 20 -0.918146 3 C s + + Vector 59 Occ=0.000000D+00 E= 1.105746D+00 + MO Center= 3.6D-07, -1.3D-07, -3.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.697481 2 C py 26 -1.697678 3 C py + 35 -1.363964 4 C py 44 1.364076 5 C py + 6 -1.282266 1 N s 47 1.020535 6 C s + 33 0.937993 4 C s 42 0.937759 5 C s + 56 0.658820 7 H s 58 0.658841 8 H s + + Vector 60 Occ=0.000000D+00 E= 1.121391D+00 + MO Center= -5.5D-07, -1.2D-04, -7.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.852908 6 C s 33 -3.254874 4 C s + 42 -3.253962 5 C s 35 -1.208074 4 C py + 44 1.207766 5 C py 18 -1.106607 2 C pz + 27 -1.106657 3 C pz 17 1.020143 2 C py + 26 -1.019890 3 C py 29 0.927763 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.220006D+00 + MO Center= -1.2D-06, 7.4D-05, -1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.576321 1 N py 15 3.235810 2 C s + 24 -3.235715 3 C s 35 -2.455381 4 C py + 44 -2.455549 5 C py 17 1.915472 2 C py + 26 1.915397 3 C py 36 -1.049198 4 C pz + 45 1.049145 5 C pz 18 0.835988 2 C pz + + Vector 62 Occ=0.000000D+00 E= 1.394342D+00 + MO Center= 7.4D-07, 4.7D-05, -2.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.311285 6 C s 54 4.730198 6 C pz + 33 -3.801224 4 C s 42 -3.801856 5 C s + 35 -2.736802 4 C py 44 2.737091 5 C py + 6 2.693009 1 N s 36 -1.730853 4 C pz + 45 -1.731116 5 C pz 2 -1.244492 1 N s + + Vector 63 Occ=0.000000D+00 E= 1.425114D+00 + MO Center= -1.5D-06, -6.0D-05, 7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.754277 2 C pz 27 -2.754239 3 C pz + 8 2.551469 1 N py 33 2.514546 4 C s + 42 -2.513423 5 C s 35 1.720759 4 C py + 44 1.720039 5 C py 36 1.544867 4 C pz + 45 -1.544334 5 C pz 17 -1.530982 2 C py + + Vector 64 Occ=0.000000D+00 E= 1.723295D+00 + MO Center= -1.3D-06, 2.0D-05, 2.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -9.196753 6 C s 6 8.503923 1 N s + 33 8.188230 4 C s 42 8.188188 5 C s + 15 -6.254900 2 C s 24 -6.255118 3 C s + 54 -5.750685 6 C pz 35 4.746838 4 C py + 44 -4.747032 5 C py 17 -3.696414 2 C py + center of mass -------------- - x = -0.00000036 y = 0.00000238 z = 0.01050778 + x = -0.00000053 y = 0.00000247 z = 0.01050794 moments of inertia (a.u.) ------------------ - 619.551473966067 -0.000035391832 0.000011818402 - -0.000035391832 299.641820229813 0.001862837502 - 0.000011818402 0.001862837502 319.909653736318 - + 619.551421599667 -0.000023568799 0.000009882867 + -0.000023568799 299.641893928731 0.001863655565 + 0.000009882867 0.001863655565 319.909527671024 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -21.000000 42.000000 - - 1 1 0 0 0.000001 0.000007 0.000007 -0.000013 - 1 0 1 0 -0.000022 -0.000055 -0.000055 0.000087 - 1 0 0 1 -0.774137 0.396227 0.396227 -1.566591 - - 2 2 0 0 -27.816362 -13.908181 -13.908181 0.000000 - 2 1 1 0 0.000000 -0.000008 -0.000008 0.000016 - 2 1 0 1 0.000001 0.000003 0.000003 -0.000006 - 2 0 2 0 -21.308119 -106.794494 -106.794494 192.280870 - 2 0 1 1 -0.000155 0.000405 0.000405 -0.000966 - 2 0 0 2 -26.479608 -99.654151 -99.654151 172.828693 - + 0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000 + + 1 1 0 0 -0.000000 0.000010 0.000010 -0.000019 + 1 0 1 0 -0.000022 -0.000056 -0.000056 0.000090 + 1 0 0 1 -0.774137 0.396224 0.396224 -1.566586 + + 2 2 0 0 -27.816361 -13.908181 -13.908181 0.000000 + 2 1 1 0 0.000002 -0.000005 -0.000005 0.000011 + 2 1 0 1 -0.000003 0.000001 0.000001 -0.000005 + 2 0 2 0 -21.308119 -106.794462 -106.794462 192.280806 + 2 0 1 1 -0.000155 0.000406 0.000406 -0.000966 + 2 0 0 2 -26.479607 -99.654167 -99.654167 172.828727 + NWChem TDDFT Module ------------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + General Information ------------------- - No. of orbitals : 128 - Alpha orbitals : 64 - Beta orbitals : 64 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 64 + No. of orbitals : 128 + Alpha orbitals : 64 + Beta orbitals : 64 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 64 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 42 - Alpha electrons : 21 - Beta electrons : 21 - No. of roots : 2 - Max subspacesize : 4400 - Max iterations : 100 - Target root : 1 + No. of electrons : 42 + Alpha electrons : 21 + Beta electrons : 21 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 Target symmetry : a Symmetry restriction : off Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104853504 doubles - Available MA space size is 26205236 doubles + Available GA space size is 5033160704 doubles + Available MA space size is 19913300 doubles Length of a trial vector is 903 Estimated peak GA usage is 15978332 doubles Estimated peak MA usage is 3000 doubles - + 2 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -4262,98 +6367,117 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 2 0 0.57E-01 0.10+100 5.3 - 2 4 0 0.10E-01 0.21E-02 5.3 - 3 8 0 0.24E-02 0.79E-04 8.5 - 4 12 0 0.67E-03 0.27E-05 8.4 - 5 16 1 0.26E-03 0.11E-06 8.5 - 6 18 2 0.93E-04 0.15E-07 5.4 + 1 2 0 0.57E-01 0.10+100 0.6 + 2 4 0 0.10E-01 0.21E-02 0.5 + 3 8 0 0.24E-02 0.79E-04 0.8 + 4 12 0 0.67E-03 0.27E-05 0.4 + 5 16 1 0.25E-03 0.11E-06 0.6 + 6 18 2 0.79E-04 0.11E-07 0.3 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -245.968307063834 a.u. - + + Ground state a -245.968307099727 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.107208185 a.u. 2.9173 eV + Root 1 singlet a 0.107208221 a.u. 2.9173 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00001 Y -0.00002 Z 0.00000 - Transition Moments XX 0.00000 XY 0.17852 XZ -0.00008 - Transition Moments YY -0.00001 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 21 a --- Virt. 22 a -0.99991 X + Transition Moments X 0.00002 Y -0.00001 Z 0.00002 + Transition Moments XX -0.00000 XY -0.17852 XZ 0.00006 + Transition Moments YY 0.00001 YZ -0.00000 ZZ -0.00001 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000002 + Magnetic Dipole 0.0000000091 + Total Oscillator Strength 0.0000000093 + + Occ. 21 a --- Virt. 22 a 0.99991 X ---------------------------------------------------------------------------- - Root 2 singlet a 0.133568270 a.u. 3.6346 eV + Root 2 singlet a 0.133568323 a.u. 3.6346 eV ---------------------------------------------------------------------------- - Transition Moments X -0.14972 Y -0.00004 Z 0.00000 - Transition Moments XX -0.00001 XY -0.00001 XZ -0.62567 - Transition Moments YY -0.00003 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00200 - - Occ. 21 a --- Virt. 23 a 0.99870 X - Occ. 21 a --- Virt. 25 a -0.06587 X - + Transition Moments X 0.14972 Y -0.00002 Z -0.00004 + Transition Moments XX 0.00001 XY 0.00007 XZ 0.62567 + Transition Moments YY -0.00003 YZ 0.00001 ZZ 0.00005 + Dipole Oscillator Strength 0.0019960335 + Electric Quadrupole 0.0000000050 + Magnetic Dipole 0.0000006887 + Total Oscillator Strength 0.0019967272 + + Occ. 21 a --- Virt. 23 a -0.99870 X + Occ. 21 a --- Virt. 25 a 0.06587 X + Target root = 1 Target symmetry = a - Ground state energy = -245.968307063834 - Excitation energy = 0.107208184951 - Excited state energy = -245.861098878883 + Ground state energy = -245.968307099727 + Excitation energy = 0.107208220908 + Excited state energy = -245.861098878819 + + stored tddft:energy -245.861098878819 + fn_civecs: + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + - fn_civecs: ./tddftgrad_pyridine_opt.civecs_singlet - - CI vectors are stored in ./tddftgrad_pyridine_opt.civecs_ + CI vectors are stored in /dev/shm/tddftgrad_pyridine_opt. Line search: step= 1.00 grad=-1.0D-04 hess= 5.1D-05 energy= -245.861099 mode=accept new step= 1.00 predicted energy= -245.861099 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.00000041 0.00000618 1.27689410 - 2 C 6.0000 -0.00000041 -1.20955029 0.75225962 - 3 C 6.0000 0.00000023 1.20953190 0.75224817 - 4 C 6.0000 -0.00000046 -1.22612886 -0.70713096 - 5 C 6.0000 -0.00000035 1.22615201 -0.70713995 - 6 C 6.0000 0.00000010 -0.00000300 -1.36642858 - 7 H 1.0000 -0.00000011 -2.08353943 1.40021778 - 8 H 1.0000 0.00000108 2.08352172 1.40021383 - 9 H 1.0000 -0.00000090 2.18690769 -1.22234818 - 10 H 1.0000 0.00000066 -2.18688144 -1.22235028 - 11 H 1.0000 0.00000056 -0.00001650 -2.46584598 - + 1 N 7.0000 -0.00000032 0.00000621 1.27689444 + 2 C 6.0000 -0.00000019 -1.20955001 0.75225975 + 3 C 6.0000 -0.00000041 1.20953176 0.75224830 + 4 C 6.0000 -0.00000094 -1.22612841 -0.70713084 + 5 C 6.0000 -0.00000022 1.22615169 -0.70713987 + 6 C 6.0000 0.00000011 -0.00000299 -1.36642886 + 7 H 1.0000 0.00000145 -2.08353970 1.40021737 + 8 H 1.0000 -0.00000018 2.08352181 1.40021352 + 9 H 1.0000 0.00000068 2.18690739 -1.22234801 + 10 H 1.0000 -0.00000059 -2.18688124 -1.22234999 + 11 H 1.0000 0.00000060 -0.00001651 -2.46584624 + Atomic Mass ----------- - + N 14.003070 C 12.000000 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 204.3584238443 + Effective nuclear repulsion energy (a.u.) 204.3584322718 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000130035 0.0000867483 -1.5665910550 - - + -0.0000191784 0.0000896772 -1.5665855120 + + NWChem DFT Module ----------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -4366,7 +6490,7 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4382,15 +6506,15 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G This is a Direct SCF calculation. AO basis - number of functions: 64 number of shells: 40 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -4404,13 +6528,13 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Grid pruning is: on Number of quadrature shells: 910 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -4419,179 +6543,240 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G dE on: start ASAP start dE off: 2 iters 500 iters 500 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : TDDFT/LDA geometry optimization of Pyridine with 6-31G - Time after variat. SCF: 649.3 - Time prior to 1st pass: 649.3 + Time after variat. SCF: 45.1 + Time prior to 1st pass: 45.1 - Grid_pts file = ./tddftgrad_pyridine_opt.gridpts.0 + Grid_pts file = /dev/shm/tddftgrad_pyridine_opt.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 120 Max. recs in file = 90544 + Max. records in memory = 4 Max. recs in file = 5277345 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.62 11623066 + Heap Space remaining (MW): 6.76 6757158 Stack Space remaining (MW): 13.11 13106548 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -245.9683070725 -4.50D+02 5.08D-06 1.45D-08 652.1 - d= 0,ls=0.0,diis 2 -245.9683070645 8.02D-09 3.68D-06 8.26D-08 654.3 + d= 0,ls=0.0,diis 1 -245.9683071086 -4.50D+02 5.08D-06 1.45D-08 45.2 + d= 0,ls=0.0,diis 2 -245.9683071006 8.02D-09 3.68D-06 8.25D-08 45.2 - Total DFT energy = -245.968307064522 - One electron energy = -738.156597315772 - Coulomb energy = 321.390737079667 - Exchange-Corr. energy = -33.560870672737 - Nuclear repulsion energy = 204.358423844321 + Total DFT energy = -245.968307100571 + One electron energy = -738.156612020154 + Coulomb energy = 321.390743449765 + Exchange-Corr. energy = -33.560870802012 + Nuclear repulsion energy = 204.358432271830 - Numeric. integr. density = 41.999999984617 - - Total iterative time = 5.1s + Numeric. integr. density = 41.999999982594 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 6 Occ=2.000000D+00 E=-9.800463D+00 - MO Center= -4.0D-07, -9.9D-02, -7.1D-01, r^2= 1.5D+00 + + Vector 1 Occ=2.000000D+00 E=-1.385110D+01 + MO Center= -3.2D-07, 6.2D-06, 1.3D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.727122 4 C s 37 0.670100 5 C s - - Vector 7 Occ=2.000000D+00 E=-8.666084D-01 - MO Center= -2.0D-07, 2.0D-05, 7.5D-01, r^2= 1.2D+00 + 1 0.994481 1 N s 6 -0.046037 1 N s + 2 0.040894 1 N s + + Vector 2 Occ=2.000000D+00 E=-9.825047D+00 + MO Center= -2.9D-07, -9.1D-02, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.728844 2 C s 19 -0.675981 3 C s + 11 0.032236 2 C s 20 -0.030030 3 C s + + Vector 3 Occ=2.000000D+00 E=-9.825007D+00 + MO Center= -3.1D-07, 9.1D-02, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.728671 3 C s 10 0.675795 2 C s + 20 0.030489 3 C s 11 0.028145 2 C s + + Vector 4 Occ=2.000000D+00 E=-9.801978D+00 + MO Center= 1.1D-07, 4.2D-06, -1.4D+00, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.988716 6 C s 28 0.072674 4 C s + 37 0.072714 5 C s 47 0.043747 6 C s + 51 -0.039856 6 C s + + Vector 5 Occ=2.000000D+00 E=-9.800480D+00 + MO Center= -5.5D-07, 9.9D-02, -7.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.730773 5 C s 28 0.673948 4 C s + 38 -0.032637 5 C s 29 0.030077 4 C s + 42 0.027924 5 C s 33 -0.025025 4 C s + + Vector 6 Occ=2.000000D+00 E=-9.800463D+00 + MO Center= -6.0D-07, -9.9D-02, -7.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.727176 4 C s 37 0.670041 5 C s + 46 -0.102945 6 C s 33 -0.036719 4 C s + 42 -0.034565 5 C s 29 0.032750 4 C s + 38 0.030199 5 C s 51 0.030101 6 C s + + Vector 7 Occ=2.000000D+00 E=-8.666085D-01 + MO Center= -3.4D-07, 2.0D-05, 7.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.372269 1 N s 2 0.323768 1 N s 11 0.186777 2 C s 20 0.186788 3 C s - 1 -0.164558 1 N s - - Vector 8 Occ=2.000000D+00 E=-7.216504D-01 - MO Center= -7.3D-08, -5.1D-05, -7.3D-01, r^2= 2.0D+00 + 1 -0.164558 1 N s 5 -0.124886 1 N pz + 13 0.117785 2 C py 22 -0.117792 3 C py + 10 -0.096334 2 C s 19 -0.096339 3 C s + + Vector 8 Occ=2.000000D+00 E=-7.216505D-01 + MO Center= -1.9D-07, -5.1D-05, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.298489 6 C s 51 0.225750 6 C s 6 -0.200489 1 N s 29 0.200310 4 C s 38 0.200284 5 C s 2 -0.175315 1 N s - 46 -0.156544 6 C s - + 46 -0.156544 6 C s 33 0.133201 4 C s + 42 0.133184 5 C s 28 -0.105267 4 C s + Vector 9 Occ=2.000000D+00 E=-6.930170D-01 - MO Center= -1.5D-07, 2.5D-05, 2.9D-01, r^2= 2.6D+00 + MO Center= -2.4D-07, 2.5D-05, 2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.249415 2 C s 20 -0.249406 3 C s 4 -0.212101 1 N py 15 0.189945 2 C s - 24 -0.189944 3 C s 29 0.187171 4 C s - 38 -0.187194 5 C s - + 24 -0.189945 3 C s 29 0.187171 4 C s + 38 -0.187194 5 C s 33 0.136385 4 C s + 42 -0.136396 5 C s 10 -0.124899 2 C s + Vector 10 Occ=2.000000D+00 E=-5.816170D-01 - MO Center= -1.8D-07, 3.7D-05, -1.0D-01, r^2= 3.3D+00 + MO Center= -2.4D-07, 3.7D-05, -1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.264591 1 N py 29 0.211278 4 C s 38 -0.211303 5 C s 49 -0.207915 6 C py 33 0.179403 4 C s 42 -0.179423 5 C s - + 11 -0.144976 2 C s 20 0.144945 3 C s + 14 -0.144022 2 C pz 23 0.144047 3 C pz + Vector 11 Occ=2.000000D+00 E=-5.504217D-01 - MO Center= -7.5D-08, -4.2D-05, -2.3D-01, r^2= 3.6D+00 + MO Center= -2.0D-07, -4.2D-05, -2.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.206213 6 C s 6 0.176852 1 N s - 51 0.164422 6 C s 2 0.151931 1 N s - + 51 0.164421 6 C s 2 0.151931 1 N s + 13 0.147102 2 C py 15 -0.147748 2 C s + 22 -0.147089 3 C py 24 -0.147774 3 C s + 11 -0.141038 2 C s 20 -0.141067 3 C s + Vector 12 Occ=2.000000D+00 E=-4.772272D-01 MO Center= 1.2D-07, -4.8D-05, -1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.247566 6 C pz 14 -0.176950 2 C pz - 23 -0.176950 3 C pz - + 23 -0.176950 3 C pz 63 -0.148806 11 H s + 13 0.133737 2 C py 22 -0.133720 3 C py + 5 -0.127031 1 N pz 31 0.121479 4 C py + 40 -0.121475 5 C py 55 -0.121847 7 H s + Vector 13 Occ=2.000000D+00 E=-4.374564D-01 - MO Center= -1.1D-07, 5.1D-06, 1.4D-01, r^2= 3.1D+00 + MO Center= -2.5D-07, 5.3D-06, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.291918 1 N py 13 -0.258627 2 C py 22 -0.258626 3 C py 49 0.258754 6 C py 32 0.172018 4 C pz 41 -0.172009 5 C pz 31 -0.160658 4 C py 40 -0.160679 5 C py - - Vector 14 Occ=2.000000D+00 E=-4.260884D-01 - MO Center= -1.4D-07, 4.8D-05, -2.9D-01, r^2= 4.8D+00 + 14 -0.120566 2 C pz 23 0.120559 3 C pz + + Vector 14 Occ=2.000000D+00 E=-4.260883D-01 + MO Center= -1.8D-07, 4.8D-05, -2.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.223378 4 C py 40 -0.223383 5 C py 6 -0.176775 1 N s 59 -0.177546 9 H s - 61 -0.177531 10 H s - - Vector 15 Occ=2.000000D+00 E=-3.899683D-01 - MO Center= -9.0D-08, 4.5D-06, 1.9D-01, r^2= 3.8D+00 + 61 -0.177531 10 H s 51 0.147578 6 C s + 13 -0.140151 2 C py 22 0.140149 3 C py + 55 0.131121 7 H s 57 0.131107 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.899682D-01 + MO Center= -2.0D-07, 4.6D-06, 1.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.269182 2 C pz 23 -0.269193 3 C pz 32 -0.248921 4 C pz 41 0.248906 5 C pz 13 -0.154868 2 C py 22 -0.154891 3 C py - + 55 0.145052 7 H s 57 -0.145072 8 H s + 56 0.126062 7 H s 58 -0.126076 8 H s + Vector 16 Occ=2.000000D+00 E=-3.626306D-01 - MO Center= -5.9D-07, 9.8D-06, 3.9D-01, r^2= 2.5D+00 + MO Center= -3.2D-07, 9.8D-06, 3.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.330572 1 N px 12 0.244548 2 C px 21 0.244556 3 C px 7 0.194807 1 N px 30 0.175751 4 C px 39 0.175749 5 C px - 48 0.170429 6 C px - - Vector 17 Occ=2.000000D+00 E=-3.477041D-01 - MO Center= 1.3D-07, 7.5D-05, -9.0D-01, r^2= 3.2D+00 + 48 0.170429 6 C px 16 0.133825 2 C px + 25 0.133829 3 C px 34 0.098966 4 C px + + Vector 17 Occ=2.000000D+00 E=-3.477042D-01 + MO Center= 2.6D-08, 7.5D-05, -9.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.371474 6 C pz 63 -0.247933 11 H s - 64 -0.243626 11 H s 14 0.191415 2 C pz - 23 0.191415 3 C pz 32 -0.188594 4 C pz + 64 -0.243625 11 H s 14 0.191415 2 C pz + 23 0.191415 3 C pz 32 -0.188595 4 C pz 41 -0.188599 5 C pz 5 0.171330 1 N pz - - Vector 18 Occ=2.000000D+00 E=-3.432573D-01 - MO Center= -1.1D-07, -7.8D-05, -4.2D-01, r^2= 4.1D+00 + 54 0.118386 6 C pz 33 0.111897 4 C s + + Vector 18 Occ=2.000000D+00 E=-3.432572D-01 + MO Center= -8.3D-08, -7.8D-05, -4.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -0.296482 6 C py 31 0.294125 4 C py 40 0.294202 5 C py 4 0.198746 1 N py 13 -0.178783 2 C py 22 -0.178836 3 C py 59 0.174592 9 H s 60 0.173955 9 H s - 61 -0.174670 10 H s 62 -0.174006 10 H s - + 61 -0.174670 10 H s 62 -0.174007 10 H s + Vector 19 Occ=2.000000D+00 E=-2.653111D-01 - MO Center= -3.8D-07, -2.5D-05, -3.7D-01, r^2= 2.6D+00 + MO Center= -1.4D-07, -2.5D-05, -3.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.373283 6 C px 3 -0.324626 1 N px 52 0.245727 6 C px 30 0.221939 4 C px 39 0.221902 5 C px 7 -0.216862 1 N px - + 34 0.146630 4 C px 43 0.146606 5 C px + 12 -0.123044 2 C px 21 -0.123083 3 C px + Vector 20 Occ=2.000000D+00 E=-2.394512D-01 - MO Center= -4.6D-07, 1.6D-05, 5.3D-02, r^2= 3.0D+00 + MO Center= -7.4D-07, 1.7D-05, 5.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.313773 2 C px 21 -0.313752 3 C px + 12 0.313773 2 C px 21 -0.313753 3 C px 30 0.291644 4 C px 39 -0.291672 5 C px 16 0.213690 2 C px 25 -0.213675 3 C px 34 0.210346 4 C px 43 -0.210365 5 C px - + Vector 21 Occ=2.000000D+00 E=-1.682107D-01 - MO Center= -2.1D-07, 2.3D-05, 1.2D+00, r^2= 2.1D+00 + MO Center= -9.5D-08, 2.3D-05, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.540519 1 N pz 9 0.418346 1 N pz @@ -4599,148 +6784,148 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G 51 0.174822 6 C s 33 0.165864 4 C s 42 0.165883 5 C s 56 -0.161673 7 H s 58 -0.161688 8 H s 36 0.155800 4 C pz - - Vector 22 Occ=0.000000D+00 E=-6.240547D-02 - MO Center= -4.4D-07, -2.4D-05, -1.0D-02, r^2= 3.3D+00 + + Vector 22 Occ=0.000000D+00 E=-6.240545D-02 + MO Center= -7.3D-07, -2.4D-05, -1.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -0.392393 4 C px 43 0.392496 5 C px 16 0.373401 2 C px 25 -0.373291 3 C px 12 0.337691 2 C px 21 -0.337593 3 C px 30 -0.337664 4 C px 39 0.337744 5 C px - - Vector 23 Occ=0.000000D+00 E=-4.667940D-02 - MO Center= -1.7D-07, 2.2D-05, -6.3D-02, r^2= 3.1D+00 + + Vector 23 Occ=0.000000D+00 E=-4.667938D-02 + MO Center= -5.1D-07, 2.2D-05, -6.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.483622 6 C px 7 0.426781 1 N px 3 0.387254 1 N px 48 0.382934 6 C px 34 -0.248489 4 C px 43 -0.248310 5 C px 16 -0.244452 2 C px 25 -0.244625 3 C px - 12 -0.214445 2 C px 21 -0.214593 3 C px - - Vector 24 Occ=0.000000D+00 E= 6.591779D-02 - MO Center= 3.0D-07, -6.7D-05, -1.3D+00, r^2= 6.6D+00 + 12 -0.214446 2 C px 21 -0.214593 3 C px + + Vector 24 Occ=0.000000D+00 E= 6.591776D-02 + MO Center= 5.4D-07, -6.8D-05, -1.3D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.148925 11 H s 60 0.868005 9 H s - 62 0.868044 10 H s 51 -0.641785 6 C s - 33 -0.608491 4 C s 42 -0.608501 5 C s - 54 0.530707 6 C pz 56 0.507165 7 H s - 58 0.507136 8 H s 15 -0.408067 2 C s - - Vector 25 Occ=0.000000D+00 E= 8.605475D-02 - MO Center= 2.1D-07, 1.2D-05, -3.4D-02, r^2= 3.3D+00 + 62 0.868044 10 H s 51 -0.641786 6 C s + 33 -0.608490 4 C s 42 -0.608501 5 C s + 54 0.530707 6 C pz 56 0.507166 7 H s + 58 0.507135 8 H s 15 -0.408067 2 C s + + Vector 25 Occ=0.000000D+00 E= 8.605480D-02 + MO Center= -5.3D-07, 1.2D-05, -3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.504968 6 C px 34 0.484627 4 C px + 52 -0.504969 6 C px 34 0.484627 4 C px 43 0.484623 5 C px 16 -0.457650 2 C px 25 -0.457663 3 C px 7 0.433788 1 N px 3 0.329713 1 N px 48 -0.316869 6 C px 12 -0.306503 2 C px 21 -0.306510 3 C px - + Vector 26 Occ=0.000000D+00 E= 1.086391D-01 - MO Center= 2.6D-07, 1.2D-04, 5.9D-02, r^2= 8.9D+00 + MO Center= 4.8D-07, 1.2D-04, 5.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.065129 9 H s 62 1.065018 10 H s - 56 1.008980 7 H s 58 -1.008969 8 H s - 33 -0.757431 4 C s 42 0.757499 5 C s - 15 -0.733492 2 C s 24 0.733513 3 C s - 35 0.437685 4 C py 44 0.437735 5 C py - + 60 -1.065129 9 H s 62 1.065017 10 H s + 56 1.008982 7 H s 58 -1.008967 8 H s + 33 -0.757432 4 C s 42 0.757499 5 C s + 15 -0.733495 2 C s 24 0.733510 3 C s + 35 0.437684 4 C py 44 0.437736 5 C py + Vector 27 Occ=0.000000D+00 E= 1.186881D-01 - MO Center= -3.6D-08, -1.8D-04, 6.0D-01, r^2= 8.2D+00 + MO Center= 3.1D-07, -1.8D-04, 6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 1.384533 6 C s 56 1.270147 7 H s - 58 1.270025 8 H s 15 -1.096483 2 C s - 24 -1.096339 3 C s 64 -0.849009 11 H s - 6 0.519535 1 N s 18 -0.476960 2 C pz + 51 1.384534 6 C s 56 1.270144 7 H s + 58 1.270027 8 H s 15 -1.096482 2 C s + 24 -1.096340 3 C s 64 -0.849010 11 H s + 6 0.519536 1 N s 18 -0.476958 2 C pz 27 -0.476944 3 C pz 35 -0.444013 4 C py - + Vector 28 Occ=0.000000D+00 E= 1.362245D-01 - MO Center= 4.9D-07, 4.4D-04, 1.3D-02, r^2= 8.4D+00 + MO Center= 9.6D-07, 4.2D-04, 1.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.440653 4 C s 42 -1.440752 5 C s - 15 -1.017353 2 C s 24 1.017430 3 C s - 60 1.014027 9 H s 62 -1.013756 10 H s - 56 0.964331 7 H s 58 -0.964566 8 H s - 17 0.561913 2 C py 26 0.562062 3 C py - + 33 1.440657 4 C s 42 -1.440748 5 C s + 15 -1.017351 2 C s 24 1.017433 3 C s + 60 1.014020 9 H s 62 -1.013764 10 H s + 56 0.964335 7 H s 58 -0.964563 8 H s + 17 0.561917 2 C py 26 0.562058 3 C py + Vector 29 Occ=0.000000D+00 E= 1.381888D-01 - MO Center= -2.1D-07, -3.4D-04, -1.3D+00, r^2= 7.0D+00 + MO Center= -3.4D-07, -3.2D-04, -1.3D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.322250 11 H s 60 -1.179731 9 H s - 62 -1.179994 10 H s 51 -1.141893 6 C s - 6 -0.952633 1 N s 54 0.789718 6 C pz - 33 0.717951 4 C s 42 0.717599 5 C s - 17 0.670634 2 C py 26 -0.670528 3 C py - + 64 1.322250 11 H s 60 -1.179738 9 H s + 62 -1.179987 10 H s 51 -1.141891 6 C s + 6 -0.952632 1 N s 54 0.789719 6 C pz + 33 0.717940 4 C s 42 0.717609 5 C s + 17 0.670631 2 C py 26 -0.670531 3 C py + Vector 30 Occ=0.000000D+00 E= 2.055421D-01 - MO Center= 1.1D-07, -1.2D-04, 1.9D-01, r^2= 5.3D+00 + MO Center= 4.3D-07, -1.2D-04, 1.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.489749 1 N s 54 1.201421 6 C pz - 17 -1.123338 2 C py 26 1.123298 3 C py - 64 1.103685 11 H s 9 -0.646441 1 N pz - 15 -0.623951 2 C s 24 -0.623874 3 C s - 33 -0.592522 4 C s 42 -0.592427 5 C s - + 6 2.489751 1 N s 54 1.201420 6 C pz + 17 -1.123338 2 C py 26 1.123299 3 C py + 64 1.103684 11 H s 9 -0.646441 1 N pz + 15 -0.623951 2 C s 24 -0.623875 3 C s + 33 -0.592524 4 C s 42 -0.592428 5 C s + Vector 31 Occ=0.000000D+00 E= 2.304285D-01 - MO Center= -1.1D-07, -1.0D-04, -2.0D-01, r^2= 5.5D+00 + MO Center= -2.5D-07, -9.9D-05, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.940427 4 C s 42 -1.940380 5 C s - 18 1.428692 2 C pz 27 -1.428458 3 C pz + 33 1.940427 4 C s 42 -1.940379 5 C s + 18 1.428690 2 C pz 27 -1.428457 3 C pz 53 1.281032 6 C py 35 0.906350 4 C py 44 0.906766 5 C py 56 -0.858480 7 H s - 58 0.858366 8 H s 36 0.691139 4 C pz - - Vector 32 Occ=0.000000D+00 E= 2.533890D-01 - MO Center= -2.7D-07, 4.1D-04, -5.0D-01, r^2= 4.4D+00 + 58 0.858366 8 H s 36 0.691138 4 C pz + + Vector 32 Occ=0.000000D+00 E= 2.533891D-01 + MO Center= -4.7D-07, 4.1D-04, -5.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.446966 6 C s 36 1.264272 4 C pz - 45 1.264939 5 C pz 18 1.080966 2 C pz + 51 2.446968 6 C s 36 1.264274 4 C pz + 45 1.264941 5 C pz 18 1.080967 2 C pz 27 1.081460 3 C pz 35 -1.033899 4 C py - 44 1.033642 5 C py 15 -0.940618 2 C s - 24 -0.941458 3 C s 54 0.737915 6 C pz - - Vector 33 Occ=0.000000D+00 E= 2.850347D-01 - MO Center= -3.1D-07, -1.6D-04, 3.0D-02, r^2= 4.7D+00 + 44 1.033642 5 C py 15 -0.940620 2 C s + 24 -0.941461 3 C s 54 0.737916 6 C pz + + Vector 33 Occ=0.000000D+00 E= 2.850348D-01 + MO Center= -4.6D-07, -1.6D-04, 3.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.409682 2 C s 24 -2.409499 3 C s - 8 1.613643 1 N py 36 -1.384126 4 C pz - 45 1.383594 5 C pz 17 1.230231 2 C py - 26 1.230415 3 C py 53 1.149535 6 C py - 60 0.350479 9 H s 62 -0.350356 10 H s - - Vector 34 Occ=0.000000D+00 E= 3.997836D-01 - MO Center= 2.8D-07, 2.9D-04, -2.3D-01, r^2= 5.6D+00 + 15 2.409683 2 C s 24 -2.409499 3 C s + 8 1.613644 1 N py 36 -1.384126 4 C pz + 45 1.383593 5 C pz 17 1.230233 2 C py + 26 1.230416 3 C py 53 1.149534 6 C py + 60 0.350480 9 H s 62 -0.350355 10 H s + + Vector 34 Occ=0.000000D+00 E= 3.997835D-01 + MO Center= -2.6D-07, 2.9D-04, -2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.416276 6 C py 36 -1.613743 4 C pz - 18 -1.602818 2 C pz 45 1.610416 5 C pz - 27 1.599096 3 C pz 35 1.554656 4 C py - 44 1.561550 5 C py 8 -1.499317 1 N py - 17 -1.432882 2 C py 26 -1.438356 3 C py - - Vector 35 Occ=0.000000D+00 E= 4.018227D-01 - MO Center= -9.7D-06, -2.2D-04, 3.3D-02, r^2= 4.1D+00 + 53 3.416275 6 C py 36 -1.613737 4 C pz + 18 -1.602810 2 C pz 45 1.610426 5 C pz + 27 1.599106 3 C pz 35 1.554672 4 C py + 44 1.561531 5 C py 8 -1.499316 1 N py + 17 -1.432895 2 C py 26 -1.438341 3 C py + + Vector 35 Occ=0.000000D+00 E= 4.018228D-01 + MO Center= -8.2D-06, -2.2D-04, 3.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.915579 6 C s 33 -3.181971 4 C s - 42 -3.178169 5 C s 6 -2.720236 1 N s - 15 2.731779 2 C s 24 2.730624 3 C s - 54 2.582229 6 C pz 35 -2.387898 4 C py - 44 2.383382 5 C py 17 1.813240 2 C py - + 51 3.915585 6 C s 33 -3.181965 4 C s + 42 -3.178180 5 C s 6 -2.720238 1 N s + 15 2.731776 2 C s 24 2.730626 3 C s + 54 2.582233 6 C pz 35 -2.387890 4 C py + 44 2.383396 5 C py 17 1.813230 2 C py + Vector 36 Occ=0.000000D+00 E= 4.565234D-01 - MO Center= 1.0D-05, -1.1D-05, -1.2D-01, r^2= 3.6D+00 + MO Center= 5.1D-06, -1.1D-05, -1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.495476 2 C px 21 0.495473 3 C px @@ -4748,107 +6933,365 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G 30 0.440546 4 C px 39 0.440539 5 C px 48 0.437913 6 C px 52 -0.349081 6 C px 34 -0.268770 4 C px 43 -0.268760 5 C px - - Vector 37 Occ=0.000000D+00 E= 4.994205D-01 - MO Center= -2.1D-06, -1.2D-03, 3.6D-01, r^2= 3.0D+00 + + Vector 37 Occ=0.000000D+00 E= 4.994206D-01 + MO Center= -9.7D-07, -1.2D-03, 3.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.738273 4 C py 44 -0.736488 5 C py - 51 -0.726186 6 C s 33 0.701721 4 C s - 42 0.701581 5 C s 13 -0.589038 2 C py - 22 0.588602 3 C py 11 -0.405089 2 C s - 20 -0.405083 3 C s 54 -0.400523 6 C pz - + 35 0.738269 4 C py 44 -0.736487 5 C py + 51 -0.726181 6 C s 33 0.701719 4 C s + 42 0.701578 5 C s 13 -0.589037 2 C py + 22 0.588602 3 C py 11 -0.405090 2 C s + 20 -0.405084 3 C s 54 -0.400519 6 C pz + Vector 38 Occ=0.000000D+00 E= 5.063550D-01 - MO Center= -8.0D-07, 1.1D-03, -6.5D-01, r^2= 4.0D+00 + MO Center= -6.3D-08, 1.1D-03, -6.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.067805 4 C pz 45 -1.067659 5 C pz - 8 1.059212 1 N py 18 0.798865 2 C pz - 27 -0.798371 3 C pz 35 -0.766471 4 C py - 44 -0.768009 5 C py 17 0.742916 2 C py + 36 1.067806 4 C pz 45 -1.067660 5 C pz + 8 1.059212 1 N py 18 0.798866 2 C pz + 27 -0.798373 3 C pz 35 -0.766474 4 C py + 44 -0.768008 5 C py 17 0.742916 2 C py 26 0.742188 3 C py 49 -0.649735 6 C py - + + Vector 39 Occ=0.000000D+00 E= 5.406676D-01 + MO Center= 2.7D-06, 1.0D-04, -3.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.736622 2 C px 25 0.736815 3 C px + 48 0.680991 6 C px 52 -0.666596 6 C px + 12 -0.503455 2 C px 21 -0.503647 3 C px + 34 -0.329773 4 C px 43 -0.329563 5 C px + 30 0.256887 4 C px 39 0.256675 5 C px + + Vector 40 Occ=0.000000D+00 E= 5.414965D-01 + MO Center= -3.5D-07, -9.7D-05, 1.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543291 4 C px 39 -0.543407 5 C px + 12 0.527853 2 C px 16 -0.526062 2 C px + 21 -0.527662 3 C px 25 0.525770 3 C px + 34 -0.526000 4 C px 43 0.526158 5 C px + + Vector 41 Occ=0.000000D+00 E= 5.586055D-01 + MO Center= -1.4D-06, 9.2D-05, -1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.571288 6 C s 18 0.533610 2 C pz + 27 0.533484 3 C pz 11 0.495914 2 C s + 20 0.495948 3 C s 15 -0.491080 2 C s + 24 -0.491118 3 C s 51 -0.447675 6 C s + 14 -0.421482 2 C pz 23 -0.421456 3 C pz + + Vector 42 Occ=0.000000D+00 E= 5.803995D-01 + MO Center= -1.2D-06, -6.8D-05, -1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.995672 4 C pz 45 0.995995 5 C pz + 18 0.593835 2 C pz 27 0.593816 3 C pz + 51 -0.519369 6 C s 63 0.488499 11 H s + 32 -0.466293 4 C pz 41 -0.466395 5 C pz + 47 0.435118 6 C s 15 -0.404666 2 C s + + Vector 43 Occ=0.000000D+00 E= 5.941945D-01 + MO Center= 1.5D-05, 4.7D-05, 3.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.892220 2 C px 25 -0.892239 3 C px + 34 -0.877271 4 C px 43 0.877320 5 C px + 12 -0.536469 2 C px 21 0.536477 3 C px + 30 0.532748 4 C px 39 -0.532776 5 C px + + Vector 44 Occ=0.000000D+00 E= 5.948063D-01 + MO Center= -1.9D-05, 1.1D-04, 9.0D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.023976 6 C py 15 -0.851277 2 C s + 24 0.851497 3 C s 8 -0.623983 1 N py + 35 0.534794 4 C py 44 0.534866 5 C py + 49 -0.487352 6 C py 36 -0.478125 4 C pz + 45 0.477779 5 C pz 14 -0.431500 2 C pz + + Vector 45 Occ=0.000000D+00 E= 6.213506D-01 + MO Center= 3.6D-06, -3.5D-04, 6.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.846764 4 C s 42 0.846332 5 C s + 18 0.807710 2 C pz 27 0.807450 3 C pz + 54 -0.750482 6 C pz 5 -0.720582 1 N pz + 6 -0.666497 1 N s 9 0.354976 1 N pz + 51 0.342877 6 C s 59 -0.323968 9 H s + + Vector 46 Occ=0.000000D+00 E= 6.262401D-01 + MO Center= -1.1D-06, -4.3D-05, -8.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.459205 6 C px 34 -1.161932 4 C px + 43 -1.161868 5 C px 48 -0.678305 6 C px + 30 0.543019 4 C px 39 0.542981 5 C px + 16 0.401419 2 C px 25 0.401392 3 C px + 3 -0.254384 1 N px 12 -0.124081 2 C px + + Vector 47 Occ=0.000000D+00 E= 6.393583D-01 + MO Center= 9.8D-07, 2.6D-04, 7.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.022652 4 C s 42 -1.022837 5 C s + 18 0.717827 2 C pz 27 -0.718166 3 C pz + 8 -0.639353 1 N py 14 -0.535280 2 C pz + 23 0.535388 3 C pz 49 0.434109 6 C py + 17 -0.350482 2 C py 26 -0.350280 3 C py + + Vector 48 Occ=0.000000D+00 E= 7.665040D-01 + MO Center= -4.7D-06, -3.5D-05, -1.1D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 3.453335 6 C pz 35 -2.784427 4 C py + 44 2.784450 5 C py 33 -2.458934 4 C s + 42 -2.458905 5 C s 51 2.026773 6 C s + 36 -1.995501 4 C pz 45 -1.995383 5 C pz + 64 1.796442 11 H s 15 1.780049 2 C s + + Vector 49 Occ=0.000000D+00 E= 7.888924D-01 + MO Center= 3.9D-07, 5.8D-05, 9.6D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.734064 4 C py 44 -1.734204 5 C py + 17 1.643137 2 C py 26 1.643141 3 C py + 56 1.565450 7 H s 58 -1.565445 8 H s + 60 1.527076 9 H s 62 -1.526974 10 H s + 18 -1.362505 2 C pz 27 1.362573 3 C pz + + Vector 50 Occ=0.000000D+00 E= 7.954779D-01 + MO Center= 2.4D-06, 8.6D-06, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.648952 1 N px 3 -0.940086 1 N px + 16 -0.851287 2 C px 25 -0.851317 3 C px + 52 -0.510254 6 C px 34 0.495156 4 C px + 43 0.495160 5 C px 48 0.163709 6 C px + 12 0.158583 2 C px 21 0.158595 3 C px + + Vector 51 Occ=0.000000D+00 E= 8.177758D-01 + MO Center= 1.7D-07, 1.0D-04, -3.0D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.765901 11 H s 54 1.726751 6 C pz + 56 -1.539623 7 H s 58 -1.539763 8 H s + 18 1.527835 2 C pz 27 1.527972 3 C pz + 17 -1.291102 2 C py 26 1.291149 3 C py + 6 0.860348 1 N s 9 -0.800123 1 N pz + + Vector 52 Occ=0.000000D+00 E= 8.401461D-01 + MO Center= 2.2D-07, -2.0D-04, 1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.189422 2 C s 24 -2.189543 3 C s + 33 1.795012 4 C s 42 -1.794677 5 C s + 53 1.337086 6 C py 56 -1.220234 7 H s + 58 1.220039 8 H s 60 1.190214 9 H s + 62 -1.190333 10 H s 36 -1.154090 4 C pz + + Vector 53 Occ=0.000000D+00 E= 8.679133D-01 + MO Center= -2.2D-07, 1.4D-04, -5.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.424541 6 C s 33 1.753298 4 C s + 42 1.753436 5 C s 18 1.411464 2 C pz + 27 1.411547 3 C pz 35 -1.139235 4 C py + 44 1.139293 5 C py 64 -1.085597 11 H s + 9 -1.048820 1 N pz 60 -1.043037 9 H s + + Vector 54 Occ=0.000000D+00 E= 9.217910D-01 + MO Center= -8.7D-07, 1.3D-03, -6.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.325662 6 C py 36 -2.506112 4 C pz + 45 2.508721 5 C pz 15 2.182525 2 C s + 24 -2.187983 3 C s 35 2.103006 4 C py + 44 2.103980 5 C py 33 1.733124 4 C s + 42 -1.731639 5 C s 18 -1.077339 2 C pz + + Vector 55 Occ=0.000000D+00 E= 9.257433D-01 + MO Center= -3.0D-07, -1.4D-03, 1.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.067816 2 C s 24 3.063646 3 C s + 51 -2.482463 6 C s 36 -1.460313 4 C pz + 45 -1.455674 5 C pz 11 -1.126987 2 C s + 20 -1.125671 3 C s 47 0.998467 6 C s + 33 -0.895716 4 C s 42 -0.898785 5 C s + + Vector 56 Occ=0.000000D+00 E= 9.727154D-01 + MO Center= 3.6D-07, -7.4D-04, 9.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.463830 2 C pz 27 -1.462504 3 C pz + 9 1.449756 1 N pz 15 1.418743 2 C s + 24 1.419847 3 C s 36 -1.153437 4 C pz + 45 -1.150340 5 C pz 6 1.020441 1 N s + 51 -0.973360 6 C s 33 -0.770323 4 C s + + Vector 57 Occ=0.000000D+00 E= 9.767401D-01 + MO Center= -5.6D-07, 6.7D-04, 6.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.809019 1 N py 17 2.579870 2 C py + 26 2.581017 3 C py 36 1.745617 4 C pz + 45 -1.747603 5 C pz 53 -1.656634 6 C py + 35 -0.851304 4 C py 44 -0.852164 5 C py + 18 0.755822 2 C pz 27 -0.758450 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.039652D+00 + MO Center= 1.6D-06, 1.4D-04, -3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.339851 4 C s 42 -4.340229 5 C s + 15 -3.194356 2 C s 24 3.194641 3 C s + 53 2.593800 6 C py 8 -1.668037 1 N py + 29 -1.069748 4 C s 38 1.069928 5 C s + 11 0.918066 2 C s 20 -0.918150 3 C s + + Vector 59 Occ=0.000000D+00 E= 1.105746D+00 + MO Center= 3.6D-07, -2.0D-07, -3.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.697492 2 C py 26 -1.697689 3 C py + 35 -1.363974 4 C py 44 1.364086 5 C py + 6 -1.282293 1 N s 47 1.020542 6 C s + 33 0.937951 4 C s 42 0.937717 5 C s + 56 0.658824 7 H s 58 0.658845 8 H s + + Vector 60 Occ=0.000000D+00 E= 1.121393D+00 + MO Center= -5.5D-07, -1.2D-04, -7.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.852914 6 C s 33 -3.254878 4 C s + 42 -3.253966 5 C s 35 -1.208075 4 C py + 44 1.207768 5 C py 18 -1.106614 2 C pz + 27 -1.106664 3 C pz 17 1.020157 2 C py + 26 -1.019904 3 C py 29 0.927761 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.220008D+00 + MO Center= -1.2D-06, 7.4D-05, -1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.576327 1 N py 15 3.235842 2 C s + 24 -3.235747 3 C s 35 -2.455400 4 C py + 44 -2.455568 5 C py 17 1.915499 2 C py + 26 1.915424 3 C py 36 -1.049203 4 C pz + 45 1.049150 5 C pz 18 0.835967 2 C pz + + Vector 62 Occ=0.000000D+00 E= 1.394345D+00 + MO Center= 7.4D-07, 4.7D-05, -2.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.311371 6 C s 54 4.730237 6 C pz + 33 -3.801296 4 C s 42 -3.801928 5 C s + 35 -2.736840 4 C py 44 2.737129 5 C py + 6 2.692946 1 N s 36 -1.730869 4 C pz + 45 -1.731132 5 C pz 2 -1.244483 1 N s + + Vector 63 Occ=0.000000D+00 E= 1.425116D+00 + MO Center= -1.5D-06, -6.0D-05, 7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.754286 2 C pz 27 -2.754248 3 C pz + 8 2.551505 1 N py 33 2.514538 4 C s + 42 -2.513414 5 C s 35 1.720739 4 C py + 44 1.720019 5 C py 36 1.544868 4 C pz + 45 -1.544335 5 C pz 17 -1.530960 2 C py + + Vector 64 Occ=0.000000D+00 E= 1.723299D+00 + MO Center= -1.3D-06, 2.0D-05, 2.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -9.196709 6 C s 6 8.503933 1 N s + 33 8.188194 4 C s 42 8.188152 5 C s + 15 -6.254889 2 C s 24 -6.255107 3 C s + 54 -5.750653 6 C pz 35 4.746814 4 C py + 44 -4.747008 5 C py 17 -3.696409 2 C py + center of mass -------------- - x = -0.00000036 y = 0.00000238 z = 0.01050778 + x = -0.00000053 y = 0.00000247 z = 0.01050794 moments of inertia (a.u.) ------------------ - 619.551473966067 -0.000035391832 0.000011818402 - -0.000035391832 299.641820229813 0.001862837502 - 0.000011818402 0.001862837502 319.909653736318 - + 619.551421599667 -0.000023568799 0.000009882867 + -0.000023568799 299.641893928731 0.001863655565 + 0.000009882867 0.001863655565 319.909527671024 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -21.000000 42.000000 - - 1 1 0 0 0.000001 0.000007 0.000007 -0.000013 - 1 0 1 0 -0.000023 -0.000055 -0.000055 0.000087 - 1 0 0 1 -0.774077 0.396257 0.396257 -1.566591 - + 0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000 + + 1 1 0 0 -0.000000 0.000010 0.000010 -0.000019 + 1 0 1 0 -0.000023 -0.000056 -0.000056 0.000090 + 1 0 0 1 -0.774077 0.396254 0.396254 -1.566586 + 2 2 0 0 -27.816442 -13.908221 -13.908221 0.000000 - 2 1 1 0 0.000000 -0.000008 -0.000008 0.000016 - 2 1 0 1 0.000001 0.000003 0.000003 -0.000006 - 2 0 2 0 -21.308798 -106.794834 -106.794834 192.280870 + 2 1 1 0 0.000002 -0.000005 -0.000005 0.000011 + 2 1 0 1 -0.000003 0.000001 0.000001 -0.000005 + 2 0 2 0 -21.308801 -106.794803 -106.794803 192.280806 2 0 1 1 -0.000155 0.000405 0.000405 -0.000966 - 2 0 0 2 -26.479513 -99.654103 -99.654103 172.828693 - + 2 0 0 2 -26.479515 -99.654121 -99.654121 172.828727 + NWChem TDDFT Module ------------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + General Information ------------------- - No. of orbitals : 128 - Alpha orbitals : 64 - Beta orbitals : 64 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 64 + No. of orbitals : 128 + Alpha orbitals : 64 + Beta orbitals : 64 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 64 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 42 - Alpha electrons : 21 - Beta electrons : 21 - No. of roots : 2 - Max subspacesize : 4400 - Max iterations : 100 - Target root : 1 + No. of electrons : 42 + Alpha electrons : 21 + Beta electrons : 21 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 Target symmetry : a Symmetry restriction : off Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104853504 doubles - Available MA space size is 26205236 doubles + Available GA space size is 5033160704 doubles + Available MA space size is 19913300 doubles Length of a trial vector is 903 Estimated peak GA usage is 15978332 doubles Estimated peak MA usage is 3000 doubles - + 2 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -4862,63 +7305,78 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 2 0 0.57E-01 0.10+100 5.2 - 2 4 0 0.10E-01 0.21E-02 5.3 - 3 8 0 0.24E-02 0.79E-04 8.2 - 4 12 0 0.67E-03 0.27E-05 8.4 - 5 16 1 0.26E-03 0.11E-06 8.5 - 6 18 2 0.93E-04 0.15E-07 5.4 + 1 2 0 0.57E-01 0.10+100 0.5 + 2 4 0 0.10E-01 0.21E-02 0.8 + 3 8 0 0.24E-02 0.79E-04 0.5 + 4 12 0 0.67E-03 0.27E-05 0.7 + 5 16 1 0.25E-03 0.11E-06 0.7 + 6 18 2 0.79E-04 0.11E-07 0.6 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -245.968307064522 a.u. - + + Ground state a -245.968307100571 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.107199884 a.u. 2.9171 eV + Root 1 singlet a 0.107199926 a.u. 2.9171 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00001 Y 0.00002 Z 0.00000 - Transition Moments XX 0.00000 XY -0.17852 XZ 0.00008 - Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - + Transition Moments X 0.00002 Y -0.00001 Z 0.00002 + Transition Moments XX -0.00000 XY -0.17852 XZ 0.00006 + Transition Moments YY 0.00001 YZ -0.00000 ZZ -0.00001 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000002 + Magnetic Dipole 0.0000000091 + Total Oscillator Strength 0.0000000093 + Occ. 21 a --- Virt. 22 a 0.99991 X ---------------------------------------------------------------------------- - Root 2 singlet a 0.133564905 a.u. 3.6345 eV + Root 2 singlet a 0.133564954 a.u. 3.6345 eV ---------------------------------------------------------------------------- - Transition Moments X 0.14972 Y 0.00004 Z 0.00000 - Transition Moments XX 0.00001 XY 0.00001 XZ 0.62568 - Transition Moments YY 0.00003 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00200 - + Transition Moments X 0.14972 Y -0.00002 Z -0.00004 + Transition Moments XX 0.00001 XY 0.00007 XZ 0.62568 + Transition Moments YY -0.00003 YZ 0.00001 ZZ 0.00005 + Dipole Oscillator Strength 0.0019960313 + Electric Quadrupole 0.0000000050 + Magnetic Dipole 0.0000006887 + Total Oscillator Strength 0.0019967250 + Occ. 21 a --- Virt. 23 a -0.99870 X Occ. 21 a --- Virt. 25 a 0.06588 X - + Target root = 1 Target symmetry = a - Ground state energy = -245.968307064522 - Excitation energy = 0.107199883649 - Excited state energy = -245.861107180873 - - fn_civecs: ./tddftgrad_pyridine_opt.civecs_singlet - - CI vectors are stored in ./tddftgrad_pyridine_opt.civecs_ - + Ground state energy = -245.968307100571 + Excitation energy = 0.107199925688 + Excited state energy = -245.861107174883 + + stored tddft:energy -245.861107174883 + fn_civecs: + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + + CI vectors are stored in /dev/shm/tddftgrad_pyridine_opt. + + NWChem TDDFT Gradient Module ---------------------------- - - - ./tddftgrad_pyridine_opt.civecs_singlet + + + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 695.5s wall: 839.6s - -TDDFT Energy Check( 1) = 0.10719988342380 + Singlet roots 1 + + Start at time cpu: 55.9s wall: 49.2s + + nroot: 1 +TDDFT Energy Check( 1) = 0.10719992551739 Iterative solution of linear equations @@ -4927,22 +7385,40 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 866.6 + Start time 50.4 iter nsub residual time ---- ------ -------- --------- - 1 1 9.08D-01 871.4 - 2 2 6.32D-02 876.1 - 3 3 1.93D-02 880.7 - 4 4 5.41D-03 885.3 - 5 5 1.17D-03 889.9 - 6 6 2.99D-04 894.5 - 7 7 3.66D-05 898.9 - Dipole Moment X 0.00001 Y -0.00008 Z 1.77274 - + 1 1 9.08D-01 50.5 + 2 2 6.32D-02 50.7 + 3 3 1.93D-02 51.0 + 4 4 5.41D-03 51.2 + 5 5 1.17D-03 51.3 + 6 6 2.99D-04 51.5 + 7 7 3.66D-05 51.7 + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 0.000002 + 1 0 1 0 0.000011 + 1 0 0 1 0.206145 + + 2 2 0 0 -29.091079 + 2 1 1 0 0.000002 + 2 1 0 1 0.000002 + 2 0 2 0 -22.008720 + 2 0 1 1 0.000265 + 2 0 0 2 -22.977538 + + No. of electrons (tr(P*S)): 0.4200000E+02 - + Root 1 @@ -4951,23 +7427,24 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 N -0.000001 0.000012 2.412980 0.000000 0.000005 -0.000642 - 2 C -0.000001 -2.285719 1.421565 0.000000 0.000711 0.001018 - 3 C 0.000000 2.285684 1.421543 0.000000 -0.000719 0.001018 - 4 C -0.000001 -2.317048 -1.336284 0.000000 0.000253 -0.000204 - 5 C -0.000001 2.317091 -1.336301 0.000000 -0.000247 -0.000203 + 1 N -0.000001 0.000012 2.412981 -0.000000 0.000005 -0.000642 + 2 C -0.000000 -2.285718 1.421565 -0.000000 0.000711 0.001018 + 3 C -0.000001 2.285684 1.421543 0.000000 -0.000719 0.001018 + 4 C -0.000002 -2.317047 -1.336284 -0.000000 0.000254 -0.000204 + 5 C -0.000000 2.317091 -1.336301 0.000000 -0.000247 -0.000203 6 C 0.000000 -0.000006 -2.582176 0.000000 -0.000004 0.000434 - 7 H 0.000000 -3.937319 2.646028 0.000000 -0.000173 -0.000564 - 8 H 0.000002 3.937285 2.646020 0.000000 0.000174 -0.000564 - 9 H -0.000002 4.132656 -2.309903 0.000000 -0.000039 -0.000043 - 10 H 0.000001 -4.132607 -2.309907 0.000000 0.000039 -0.000043 - 11 H 0.000001 -0.000031 -4.659773 0.000000 -0.000001 -0.000207 - - TDDFT Gradient time cpu: 97.9s wall: 120.2s + 7 H 0.000003 -3.937319 2.646027 0.000000 -0.000173 -0.000564 + 8 H -0.000000 3.937285 2.646020 -0.000000 0.000174 -0.000564 + 9 H 0.000001 4.132656 -2.309903 -0.000000 -0.000039 -0.000043 + 10 H -0.000001 -4.132606 -2.309907 -0.000000 0.000039 -0.000043 + 11 H 0.000001 -0.000031 -4.659774 0.000000 -0.000001 -0.000207 + + TDDFT Gradient time cpu: 6.4s wall: 5.2s + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -245.86110718 -5.8D-05 0.00049 0.00017 0.00481 0.01224 959.8 +@ 3 -245.86110717 -5.8D-05 0.00049 0.00017 0.00481 0.01223 54.4 ok @@ -4976,7 +7453,7 @@ Iterative solution of linear equations -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31843 -0.00044 @@ -4990,51 +7467,59 @@ Iterative solution of linear equations 9 Stretch 5 6 1.39216 -0.00048 10 Stretch 5 9 1.09018 -0.00001 11 Stretch 6 11 1.09942 0.00021 - 12 Bend 1 2 4 114.09921 0.00002 - 13 Bend 1 2 7 119.99913 0.00029 - 14 Bend 1 3 5 114.10183 0.00002 - 15 Bend 1 3 8 119.99785 0.00029 - 16 Bend 2 1 3 133.10228 -0.00007 - 17 Bend 2 4 6 117.61643 0.00005 - 18 Bend 2 4 10 118.85401 0.00001 - 19 Bend 3 5 6 117.61390 0.00004 - 20 Bend 3 5 9 118.85505 0.00001 - 21 Bend 4 2 7 125.90165 -0.00031 - 22 Bend 4 6 5 123.46635 -0.00006 - 23 Bend 4 6 11 118.26657 0.00003 - 24 Bend 5 3 8 125.90032 -0.00031 - 25 Bend 5 6 11 118.26708 0.00003 - 26 Bend 6 4 10 123.52956 -0.00005 - 27 Bend 6 5 9 123.53105 -0.00005 - 28 Torsion 1 2 4 6 0.00000 0.00000 - 29 Torsion 1 2 4 10 179.99993 0.00000 - 30 Torsion 1 3 5 6 -0.00007 0.00000 - 31 Torsion 1 3 5 9 179.99994 0.00000 - 32 Torsion 2 1 3 5 0.00006 0.00000 - 33 Torsion 2 1 3 8 -179.99994 0.00000 - 34 Torsion 2 4 6 5 -0.00005 0.00000 - 35 Torsion 2 4 6 11 180.00000 0.00000 + 12 Bend 1 2 4 114.09922 0.00002 + 13 Bend 1 2 7 119.99916 0.00029 + 14 Bend 1 3 5 114.10184 0.00002 + 15 Bend 1 3 8 119.99786 0.00029 + 16 Bend 2 1 3 133.10226 -0.00007 + 17 Bend 2 4 6 117.61645 0.00005 + 18 Bend 2 4 10 118.85399 0.00001 + 19 Bend 3 5 6 117.61393 0.00004 + 20 Bend 3 5 9 118.85504 0.00001 + 21 Bend 4 2 7 125.90162 -0.00031 + 22 Bend 4 6 5 123.46631 -0.00006 + 23 Bend 4 6 11 118.26659 0.00003 + 24 Bend 5 3 8 125.90030 -0.00031 + 25 Bend 5 6 11 118.26710 0.00003 + 26 Bend 6 4 10 123.52955 -0.00005 + 27 Bend 6 5 9 123.53103 -0.00005 + 28 Torsion 1 2 4 6 0.00008 0.00000 + 29 Torsion 1 2 4 10 180.00000 0.00000 + 30 Torsion 1 3 5 6 0.00000 0.00000 + 31 Torsion 1 3 5 9 -179.99994 -0.00000 + 32 Torsion 2 1 3 5 0.00000 -0.00000 + 33 Torsion 2 1 3 8 -180.00000 -0.00000 + 34 Torsion 2 4 6 5 -0.00010 -0.00000 + 35 Torsion 2 4 6 11 179.99994 -0.00000 36 Torsion 3 1 2 4 0.00000 0.00000 - 37 Torsion 3 1 2 7 179.99994 0.00000 - 38 Torsion 3 5 6 4 0.00007 0.00000 - 39 Torsion 3 5 6 11 -179.99995 0.00000 - 40 Torsion 4 6 5 9 -179.99994 0.00000 - 41 Torsion 5 6 4 10 -180.00000 0.00000 - 42 Torsion 6 4 2 7 -180.00000 0.00000 - 43 Torsion 6 5 3 8 179.99993 0.00000 - 44 Torsion 7 2 4 10 -0.00005 0.00000 - 45 Torsion 8 3 5 9 -0.00006 0.00000 + 37 Torsion 3 1 2 7 179.99990 -0.00000 + 38 Torsion 3 5 6 4 0.00006 0.00000 + 39 Torsion 3 5 6 11 -180.00000 0.00000 + 40 Torsion 4 6 5 9 180.00000 0.00000 + 41 Torsion 5 6 4 10 -180.00000 -0.00000 + 42 Torsion 6 4 2 7 -179.99985 0.00000 + 43 Torsion 6 5 3 8 180.00000 0.00000 + 44 Torsion 7 2 4 10 0.00000 0.00000 + 45 Torsion 8 3 5 9 0.00000 -0.00000 46 Torsion 9 5 6 11 0.00000 0.00000 - 47 Torsion 10 4 6 11 0.00007 0.00000 - - + 47 Torsion 10 4 6 11 0.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -5047,7 +7532,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5063,15 +7548,15 @@ Iterative solution of linear equations This is a Direct SCF calculation. AO basis - number of functions: 64 number of shells: 40 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -5085,13 +7570,13 @@ Iterative solution of linear equations Grid pruning is: on Number of quadrature shells: 910 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -5100,200 +7585,256 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 500 iters 500 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : TDDFT/LDA geometry optimization of Pyridine with 6-31G - Time after variat. SCF: 793.5 - Time prior to 1st pass: 793.5 - - Grid_pts file = ./tddftgrad_pyridine_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 120 Max. recs in file = 90544 - + Time after variat. SCF: 54.5 + Time prior to 1st pass: 54.5 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.62 11623066 + Heap Space remaining (MW): 13.10 13098158 Stack Space remaining (MW): 13.11 13106548 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -245.9681862013 -4.50D+02 1.03D-04 1.09D-05 796.3 - d= 0,ls=0.0,diis 2 -245.9681876458 -1.44D-06 5.59D-05 5.64D-06 798.6 - d= 0,ls=0.0,diis 3 -245.9681874492 1.97D-07 3.98D-05 6.60D-06 800.8 - d= 0,ls=0.0,diis 4 -245.9681882362 -7.87D-07 7.60D-06 2.14D-07 803.0 + d= 0,ls=0.0,diis 1 -245.9681863292 -4.50D+02 1.03D-04 1.09D-05 54.6 + d= 0,ls=0.0,diis 2 -245.9681877742 -1.44D-06 5.59D-05 5.65D-06 54.6 + d= 0,ls=0.0,diis 3 -245.9681875777 1.96D-07 3.98D-05 6.61D-06 54.7 + d= 0,ls=0.0,diis 4 -245.9681883650 -7.87D-07 7.60D-06 2.14D-07 54.7 - Total DFT energy = -245.968188236198 - One electron energy = -738.075708599093 - Coulomb energy = 321.351240668036 - Exchange-Corr. energy = -33.559668701162 - Nuclear repulsion energy = 204.315948396020 + Total DFT energy = -245.968188365000 + One electron energy = -738.075740003225 + Coulomb energy = 321.351256204480 + Exchange-Corr. energy = -33.559669152320 + Nuclear repulsion energy = 204.315964586066 - Numeric. integr. density = 41.999999984859 - - Total iterative time = 9.6s + Numeric. integr. density = 41.999999982443 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 1 Occ=2.000000D+00 E=-1.385097D+01 + MO Center= -3.8D-07, 3.5D-06, 1.3D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.994480 1 N s 6 -0.045890 1 N s + 2 0.040873 1 N s + + Vector 2 Occ=2.000000D+00 E=-9.825099D+00 + MO Center= -9.2D-08, -6.4D-02, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.721257 2 C s 19 -0.684071 3 C s + 11 0.031917 2 C s 20 -0.030365 3 C s + + Vector 3 Occ=2.000000D+00 E=-9.825058D+00 + MO Center= -1.0D-07, 6.4D-02, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.721082 3 C s 10 0.683887 2 C s + 20 0.030147 3 C s 11 0.028498 2 C s + + Vector 4 Occ=2.000000D+00 E=-9.802087D+00 + MO Center= -2.2D-07, 4.6D-06, -1.4D+00, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.988626 6 C s 28 0.073288 4 C s + 37 0.073326 5 C s 47 0.043735 6 C s + 51 -0.039822 6 C s + + Vector 5 Occ=2.000000D+00 E=-9.800616D+00 + MO Center= -5.2D-07, 8.6D-02, -7.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.727061 5 C s 28 0.677953 4 C s + 38 -0.032467 5 C s 29 0.030254 4 C s + 42 0.027726 5 C s 33 -0.025219 4 C s + Vector 6 Occ=2.000000D+00 E=-9.800599D+00 - MO Center= -3.3D-07, -8.5D-02, -7.1D-01, r^2= 1.5D+00 + MO Center= -5.4D-07, -8.6D-02, -7.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.723274 4 C s 37 0.674116 5 C s - + 28 0.723382 4 C s 37 0.674001 5 C s + 46 -0.103832 6 C s 33 -0.036590 4 C s + 42 -0.034729 5 C s 29 0.032580 4 C s + 38 0.030376 5 C s 51 0.030108 6 C s + Vector 7 Occ=2.000000D+00 E=-8.662801D-01 - MO Center= -1.6D-07, 1.2D-05, 7.5D-01, r^2= 1.2D+00 + MO Center= -2.5D-07, 1.2D-05, 7.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.371930 1 N s 2 0.323602 1 N s - 11 0.186812 2 C s 20 0.186818 3 C s - 1 -0.164466 1 N s - + 6 0.371930 1 N s 2 0.323601 1 N s + 11 0.186812 2 C s 20 0.186819 3 C s + 1 -0.164466 1 N s 5 -0.124698 1 N pz + 13 0.117656 2 C py 22 -0.117660 3 C py + 10 -0.096320 2 C s 19 -0.096323 3 C s + Vector 8 Occ=2.000000D+00 E=-7.214589D-01 - MO Center= -2.6D-08, -3.7D-05, -7.3D-01, r^2= 2.0D+00 + MO Center= -2.5D-07, -3.7D-05, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.298473 6 C s 51 0.225797 6 C s 6 -0.200425 1 N s 29 0.200235 4 C s 38 0.200216 5 C s 2 -0.175456 1 N s - 46 -0.156517 6 C s - - Vector 9 Occ=2.000000D+00 E=-6.929981D-01 - MO Center= -1.2D-07, 1.9D-05, 2.9D-01, r^2= 2.6D+00 + 46 -0.156517 6 C s 33 0.133132 4 C s + 42 0.133120 5 C s 28 -0.105211 4 C s + + Vector 9 Occ=2.000000D+00 E=-6.929982D-01 + MO Center= -1.7D-07, 1.9D-05, 2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.249372 2 C s 20 -0.249366 3 C s 4 -0.211905 1 N py 15 0.189877 2 C s 24 -0.189877 3 C s 29 0.187226 4 C s - 38 -0.187242 5 C s - - Vector 10 Occ=2.000000D+00 E=-5.815400D-01 - MO Center= -1.8D-07, 2.7D-05, -1.0D-01, r^2= 3.3D+00 + 38 -0.187243 5 C s 33 0.136497 4 C s + 42 -0.136505 5 C s 10 -0.124877 2 C s + + Vector 10 Occ=2.000000D+00 E=-5.815399D-01 + MO Center= -2.1D-07, 2.7D-05, -1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.264278 1 N py 29 0.211272 4 C s 38 -0.211289 5 C s 49 -0.207716 6 C py 33 0.179444 4 C s 42 -0.179459 5 C s - - Vector 11 Occ=2.000000D+00 E=-5.503213D-01 - MO Center= -1.9D-08, -2.9D-05, -2.3D-01, r^2= 3.6D+00 + 11 -0.144942 2 C s 20 0.144920 3 C s + 14 -0.144163 2 C pz 23 0.144180 3 C pz + + Vector 11 Occ=2.000000D+00 E=-5.503214D-01 + MO Center= -1.7D-07, -2.9D-05, -2.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.206403 6 C s 6 0.177104 1 N s - 51 0.165078 6 C s 2 0.152080 1 N s - - Vector 12 Occ=2.000000D+00 E=-4.772484D-01 - MO Center= 2.4D-07, -3.4D-05, -1.6D-01, r^2= 4.1D+00 + 51 0.165077 6 C s 2 0.152080 1 N s + 15 -0.147442 2 C s 24 -0.147460 3 C s + 13 0.146686 2 C py 22 -0.146677 3 C py + 11 -0.140836 2 C s 20 -0.140856 3 C s + + Vector 12 Occ=2.000000D+00 E=-4.772485D-01 + MO Center= 7.7D-08, -3.5D-05, -1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.247235 6 C pz 14 -0.177043 2 C pz - 23 -0.177044 3 C pz - - Vector 13 Occ=2.000000D+00 E=-4.371233D-01 - MO Center= -3.6D-08, 9.2D-06, 1.4D-01, r^2= 3.1D+00 + 23 -0.177044 3 C pz 63 -0.148669 11 H s + 13 0.134036 2 C py 22 -0.134023 3 C py + 5 -0.127069 1 N pz 55 -0.122280 7 H s + 57 -0.122272 8 H s 31 0.121325 4 C py + + Vector 13 Occ=2.000000D+00 E=-4.371232D-01 + MO Center= -1.5D-07, 9.1D-06, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.291598 1 N py 49 0.259409 6 C py - 13 -0.258093 2 C py 22 -0.258095 3 C py - 32 0.172414 4 C pz 41 -0.172409 5 C pz + 4 0.291598 1 N py 49 0.259410 6 C py + 13 -0.258092 2 C py 22 -0.258095 3 C py + 32 0.172415 4 C pz 41 -0.172409 5 C pz 31 -0.161198 4 C py 40 -0.161208 5 C py - - Vector 14 Occ=2.000000D+00 E=-4.260268D-01 - MO Center= -1.3D-07, 2.9D-05, -2.9D-01, r^2= 4.8D+00 + 14 -0.120832 2 C pz 23 0.120825 3 C pz + + Vector 14 Occ=2.000000D+00 E=-4.260267D-01 + MO Center= -8.3D-08, 2.9D-05, -2.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.223439 4 C py 40 -0.223446 5 C py 6 -0.177430 1 N s 59 -0.177453 9 H s - 61 -0.177441 10 H s - - Vector 15 Occ=2.000000D+00 E=-3.901671D-01 - MO Center= -8.3D-08, 1.2D-06, 1.9D-01, r^2= 3.8D+00 + 61 -0.177441 10 H s 51 0.146933 6 C s + 13 -0.139978 2 C py 22 0.139971 3 C py + 55 0.131051 7 H s 57 0.131039 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.901672D-01 + MO Center= -1.1D-07, 1.4D-06, 1.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.268978 2 C pz 23 -0.268985 3 C pz - 32 -0.248607 4 C pz 41 0.248596 5 C pz - 13 -0.155370 2 C py 22 -0.155386 3 C py - + 32 -0.248606 4 C pz 41 0.248595 5 C pz + 13 -0.155371 2 C py 22 -0.155387 3 C py + 55 0.145400 7 H s 57 -0.145414 8 H s + 56 0.126259 7 H s 58 -0.126270 8 H s + Vector 16 Occ=2.000000D+00 E=-3.624520D-01 - MO Center= 1.7D-07, 4.8D-06, 3.9D-01, r^2= 2.5D+00 + MO Center= -2.2D-07, 4.9D-06, 3.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.330211 1 N px 12 0.244481 2 C px - 21 0.244485 3 C px 7 0.194716 1 N px - 30 0.175960 4 C px 39 0.175958 5 C px - 48 0.170603 6 C px - - Vector 17 Occ=2.000000D+00 E=-3.478188D-01 - MO Center= 1.1D-07, 6.2D-05, -9.1D-01, r^2= 3.2D+00 + 3 0.330211 1 N px 12 0.244480 2 C px + 21 0.244485 3 C px 7 0.194715 1 N px + 30 0.175961 4 C px 39 0.175959 5 C px + 48 0.170603 6 C px 16 0.133847 2 C px + 25 0.133849 3 C px 34 0.099117 4 C px + + Vector 17 Occ=2.000000D+00 E=-3.478190D-01 + MO Center= -7.6D-08, 6.1D-05, -9.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.371477 6 C pz 63 -0.247970 11 H s 64 -0.243500 11 H s 14 0.191441 2 C pz 23 0.191442 3 C pz 32 -0.188892 4 C pz 41 -0.188898 5 C pz 5 0.170686 1 N pz - - Vector 18 Occ=2.000000D+00 E=-3.431417D-01 - MO Center= -9.0D-08, -6.2D-05, -4.1D-01, r^2= 4.1D+00 + 54 0.118303 6 C pz 33 0.111957 4 C s + + Vector 18 Occ=2.000000D+00 E=-3.431415D-01 + MO Center= -8.7D-08, -6.1D-05, -4.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 -0.295834 6 C py 31 0.293867 4 C py + 49 -0.295834 6 C py 31 0.293868 4 C py 40 0.293924 5 C py 4 0.199704 1 N py 13 -0.179164 2 C py 22 -0.179202 3 C py 59 0.174627 9 H s 60 0.173951 9 H s 61 -0.174685 10 H s 62 -0.173990 10 H s - + Vector 19 Occ=2.000000D+00 E=-2.651377D-01 - MO Center= 1.2D-07, -1.9D-05, -3.6D-01, r^2= 2.6D+00 + MO Center= -6.2D-07, -1.9D-05, -3.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.373224 6 C px 3 -0.324786 1 N px 52 0.245798 6 C px 30 0.221760 4 C px 39 0.221733 5 C px 7 -0.217029 1 N px - + 34 0.146593 4 C px 43 0.146576 5 C px + 12 -0.123211 2 C px 21 -0.123238 3 C px + Vector 20 Occ=2.000000D+00 E=-2.394854D-01 - MO Center= -5.1D-07, 1.4D-05, 5.2D-02, r^2= 3.0D+00 + MO Center= -7.0D-07, 1.4D-05, 5.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.313727 2 C px 21 -0.313713 3 C px 30 0.291675 4 C px 39 -0.291695 5 C px 16 0.213639 2 C px 25 -0.213628 3 C px 34 0.210314 4 C px 43 -0.210328 5 C px - + Vector 21 Occ=2.000000D+00 E=-1.680730D-01 - MO Center= -3.3D-07, 1.5D-05, 1.2D+00, r^2= 2.1D+00 + MO Center= -2.2D-07, 1.5D-05, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.540753 1 N pz 9 0.418649 1 N pz 32 0.180748 4 C pz 41 0.180752 5 C pz 51 0.175799 6 C s 33 0.165812 4 C s - 42 0.165825 5 C s 56 -0.161358 7 H s + 42 0.165825 5 C s 56 -0.161357 7 H s 58 -0.161368 8 H s 36 0.155745 4 C pz - - Vector 22 Occ=0.000000D+00 E=-6.239708D-02 - MO Center= 9.9D-08, -1.5D-05, -1.1D-02, r^2= 3.3D+00 + + Vector 22 Occ=0.000000D+00 E=-6.239699D-02 + MO Center= -3.8D-07, -1.5D-05, -1.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -0.392395 4 C px 43 0.392469 5 C px 16 0.373404 2 C px 25 -0.373327 3 C px 12 0.337649 2 C px 21 -0.337580 3 C px 30 -0.337658 4 C px 39 0.337716 5 C px - - Vector 23 Occ=0.000000D+00 E=-4.679255D-02 - MO Center= -5.7D-07, 1.4D-05, -6.4D-02, r^2= 3.1D+00 + + Vector 23 Occ=0.000000D+00 E=-4.679260D-02 + MO Center= -1.8D-07, 1.4D-05, -6.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.483393 6 C px 7 0.426530 1 N px @@ -5301,237 +7842,495 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G 34 -0.248350 4 C px 43 -0.248223 5 C px 16 -0.244118 2 C px 25 -0.244240 3 C px 12 -0.214403 2 C px 21 -0.214508 3 C px - - Vector 24 Occ=0.000000D+00 E= 6.598591D-02 - MO Center= 2.8D-07, -4.8D-05, -1.3D+00, r^2= 6.6D+00 + + Vector 24 Occ=0.000000D+00 E= 6.598589D-02 + MO Center= 5.7D-07, -4.6D-05, -1.3D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.149017 11 H s 60 0.867993 9 H s - 62 0.868020 10 H s 51 -0.642514 6 C s + 64 1.149017 11 H s 60 0.867994 9 H s + 62 0.868020 10 H s 51 -0.642515 6 C s 33 -0.608617 4 C s 42 -0.608628 5 C s - 54 0.530602 6 C pz 56 0.507693 7 H s - 58 0.507668 8 H s 15 -0.408008 2 C s - - Vector 25 Occ=0.000000D+00 E= 8.589089D-02 - MO Center= 4.9D-07, 6.0D-06, -3.4D-02, r^2= 3.3D+00 + 54 0.530601 6 C pz 56 0.507693 7 H s + 58 0.507669 8 H s 15 -0.408007 2 C s + + Vector 25 Occ=0.000000D+00 E= 8.589096D-02 + MO Center= -3.2D-07, 6.1D-06, -3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -0.504368 6 C px 34 0.484268 4 C px - 43 0.484263 5 C px 16 -0.457448 2 C px + 43 0.484264 5 C px 16 -0.457448 2 C px 25 -0.457456 3 C px 7 0.433489 1 N px 3 0.329673 1 N px 48 -0.316796 6 C px 12 -0.306606 2 C px 21 -0.306610 3 C px - + Vector 26 Occ=0.000000D+00 E= 1.086297D-01 - MO Center= 1.9D-08, 7.6D-05, 6.9D-02, r^2= 8.9D+00 + MO Center= 4.4D-07, 7.6D-05, 6.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.061578 9 H s 62 1.061495 10 H s - 56 1.011494 7 H s 58 -1.011473 8 H s + 60 -1.061578 9 H s 62 1.061497 10 H s + 56 1.011492 7 H s 58 -1.011473 8 H s 33 -0.749497 4 C s 42 0.749545 5 C s - 15 -0.736527 2 C s 24 0.736529 3 C s - 35 0.437933 4 C py 44 0.437973 5 C py - - Vector 27 Occ=0.000000D+00 E= 1.188030D-01 - MO Center= 3.9D-07, -1.1D-04, 6.1D-01, r^2= 8.2D+00 + 15 -0.736525 2 C s 24 0.736529 3 C s + 35 0.437935 4 C py 44 0.437972 5 C py + + Vector 27 Occ=0.000000D+00 E= 1.188031D-01 + MO Center= -4.0D-07, -1.0D-04, 6.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 1.375362 6 C s 56 1.274551 7 H s - 58 1.274485 8 H s 15 -1.094135 2 C s - 24 -1.094053 3 C s 64 -0.842708 11 H s - 6 0.513105 1 N s 18 -0.479738 2 C pz - 27 -0.479730 3 C pz 35 -0.446125 4 C py - - Vector 28 Occ=0.000000D+00 E= 1.359469D-01 - MO Center= 1.1D-07, 1.5D-04, 2.8D-03, r^2= 8.4D+00 + 51 1.375362 6 C s 56 1.274552 7 H s + 58 1.274485 8 H s 15 -1.094136 2 C s + 24 -1.094053 3 C s 64 -0.842710 11 H s + 6 0.513106 1 N s 18 -0.479738 2 C pz + 27 -0.479729 3 C pz 35 -0.446122 4 C py + + Vector 28 Occ=0.000000D+00 E= 1.359470D-01 + MO Center= 6.2D-07, 1.5D-04, 2.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.444357 4 C s 42 -1.444357 5 C s - 60 1.017395 9 H s 62 -1.017323 10 H s - 15 -1.010895 2 C s 24 1.010967 3 C s - 56 0.957233 7 H s 58 -0.957336 8 H s - 17 0.559095 2 C py 26 0.559132 3 C py - + 33 1.444355 4 C s 42 -1.444359 5 C s + 60 1.017396 9 H s 62 -1.017322 10 H s + 15 -1.010898 2 C s 24 1.010967 3 C s + 56 0.957235 7 H s 58 -0.957336 8 H s + 17 0.559095 2 C py 26 0.559133 3 C py + Vector 29 Occ=0.000000D+00 E= 1.378907D-01 - MO Center= 1.7D-07, -8.9D-05, -1.3D+00, r^2= 7.0D+00 + MO Center= 1.5D-06, -9.3D-05, -1.3D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.324407 11 H s 60 -1.174989 9 H s - 62 -1.175076 10 H s 51 -1.154421 6 C s - 6 -0.961204 1 N s 54 0.786613 6 C pz - 33 0.719003 4 C s 42 0.718901 5 C s - 17 0.670054 2 C py 26 -0.670034 3 C py - - Vector 30 Occ=0.000000D+00 E= 2.052421D-01 - MO Center= 3.3D-07, -7.8D-05, 1.8D-01, r^2= 5.3D+00 + 64 1.324407 11 H s 60 -1.174988 9 H s + 62 -1.175077 10 H s 51 -1.154419 6 C s + 6 -0.961204 1 N s 54 0.786614 6 C pz + 33 0.719004 4 C s 42 0.718898 5 C s + 17 0.670056 2 C py 26 -0.670033 3 C py + + Vector 30 Occ=0.000000D+00 E= 2.052420D-01 + MO Center= -2.9D-07, -7.9D-05, 1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.479705 1 N s 54 1.203329 6 C pz - 17 -1.116342 2 C py 26 1.116316 3 C py - 64 1.108642 11 H s 9 -0.643153 1 N pz - 15 -0.622570 2 C s 24 -0.622509 3 C s - 33 -0.588664 4 C s 42 -0.588624 5 C s - - Vector 31 Occ=0.000000D+00 E= 2.303877D-01 - MO Center= -1.8D-07, -8.2D-05, -2.0D-01, r^2= 5.5D+00 + 6 2.479704 1 N s 54 1.203329 6 C pz + 17 -1.116341 2 C py 26 1.116315 3 C py + 64 1.108643 11 H s 9 -0.643153 1 N pz + 15 -0.622570 2 C s 24 -0.622510 3 C s + 33 -0.588666 4 C s 42 -0.588624 5 C s + + Vector 31 Occ=0.000000D+00 E= 2.303878D-01 + MO Center= -2.4D-07, -8.1D-05, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.940917 4 C s 42 -1.940869 5 C s + 33 1.940921 4 C s 42 -1.940872 5 C s 18 1.430370 2 C pz 27 -1.430192 3 C pz - 53 1.282308 6 C py 35 0.906158 4 C py - 44 0.906449 5 C py 56 -0.864353 7 H s - 58 0.864277 8 H s 36 0.688805 4 C pz - - Vector 32 Occ=0.000000D+00 E= 2.533187D-01 - MO Center= -2.0D-07, 2.9D-04, -5.1D-01, r^2= 4.4D+00 + 53 1.282312 6 C py 35 0.906159 4 C py + 44 0.906449 5 C py 56 -0.864354 7 H s + 58 0.864277 8 H s 36 0.688802 4 C pz + + Vector 32 Occ=0.000000D+00 E= 2.533190D-01 + MO Center= -3.3D-07, 2.9D-04, -5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.441364 6 C s 36 1.264121 4 C pz - 45 1.264607 5 C pz 18 1.082307 2 C pz - 27 1.082668 3 C pz 35 -1.032914 4 C py - 44 1.032732 5 C py 15 -0.941970 2 C s - 24 -0.942575 3 C s 54 0.738583 6 C pz - - Vector 33 Occ=0.000000D+00 E= 2.849209D-01 - MO Center= -1.7D-07, -1.2D-04, 2.9D-02, r^2= 4.7D+00 + 51 2.441367 6 C s 36 1.264124 4 C pz + 45 1.264609 5 C pz 18 1.082309 2 C pz + 27 1.082669 3 C pz 35 -1.032915 4 C py + 44 1.032733 5 C py 15 -0.941973 2 C s + 24 -0.942577 3 C s 54 0.738584 6 C pz + + Vector 33 Occ=0.000000D+00 E= 2.849210D-01 + MO Center= -2.5D-07, -1.2D-04, 2.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.412085 2 C s 24 -2.411941 3 C s + 15 2.412087 2 C s 24 -2.411943 3 C s 8 1.611806 1 N py 36 -1.385272 4 C pz - 45 1.384887 5 C pz 17 1.229071 2 C py - 26 1.229201 3 C py 53 1.142358 6 C py - 60 0.350094 9 H s 62 -0.350001 10 H s - - Vector 34 Occ=0.000000D+00 E= 3.997399D-01 - MO Center= 2.5D-07, 2.0D-04, -2.4D-01, r^2= 5.6D+00 + 45 1.384888 5 C pz 17 1.229072 2 C py + 26 1.229202 3 C py 53 1.142354 6 C py + 60 0.350095 9 H s 62 -0.350002 10 H s + + Vector 34 Occ=0.000000D+00 E= 3.997398D-01 + MO Center= 5.4D-07, 2.0D-04, -2.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.412396 6 C py 36 -1.613481 4 C pz - 45 1.611138 5 C pz 18 -1.602655 2 C pz - 27 1.600034 3 C pz 35 1.554749 4 C py - 44 1.559553 5 C py 8 -1.498236 1 N py - 17 -1.432059 2 C py 26 -1.435883 3 C py - - Vector 35 Occ=0.000000D+00 E= 4.017299D-01 - MO Center= -9.5D-06, -1.6D-04, 3.4D-02, r^2= 4.1D+00 + 53 3.412394 6 C py 36 -1.613483 4 C pz + 45 1.611143 5 C pz 18 -1.602658 2 C pz + 27 1.600039 3 C pz 35 1.554748 4 C py + 44 1.559549 5 C py 8 -1.498234 1 N py + 17 -1.432058 2 C py 26 -1.435879 3 C py + + Vector 35 Occ=0.000000D+00 E= 4.017301D-01 + MO Center= -1.4D-05, -1.6D-04, 3.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.904972 6 C s 33 -3.179301 4 C s - 42 -3.176629 5 C s 6 -2.716634 1 N s - 15 2.729298 2 C s 24 2.728489 3 C s - 54 2.578778 6 C pz 35 -2.382660 4 C py - 44 2.379496 5 C py 17 1.811119 2 C py - + 51 3.904976 6 C s 33 -3.179305 4 C s + 42 -3.176636 5 C s 6 -2.716635 1 N s + 15 2.729300 2 C s 24 2.728493 3 C s + 54 2.578782 6 C pz 35 -2.382661 4 C py + 44 2.379499 5 C py 17 1.811119 2 C py + Vector 36 Occ=0.000000D+00 E= 4.565728D-01 - MO Center= 5.4D-06, -8.9D-06, -1.2D-01, r^2= 3.6D+00 + MO Center= 1.4D-05, -8.9D-06, -1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.495312 2 C px 21 0.495310 3 C px - 16 -0.478148 2 C px 25 -0.478148 3 C px + 12 0.495312 2 C px 21 0.495309 3 C px + 16 -0.478147 2 C px 25 -0.478148 3 C px 30 0.440647 4 C px 39 0.440642 5 C px 48 0.438049 6 C px 52 -0.349032 6 C px 34 -0.268951 4 C px 43 -0.268943 5 C px - - Vector 37 Occ=0.000000D+00 E= 4.989747D-01 - MO Center= -2.5D-07, -7.5D-04, 3.6D-01, r^2= 3.0D+00 + + Vector 37 Occ=0.000000D+00 E= 4.989749D-01 + MO Center= -2.0D-06, -7.5D-04, 3.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.734224 4 C py 44 -0.733090 5 C py - 51 -0.722769 6 C s 33 0.698211 4 C s - 42 0.698122 5 C s 13 -0.590388 2 C py + 35 0.734223 4 C py 44 -0.733087 5 C py + 51 -0.722766 6 C s 33 0.698210 4 C s + 42 0.698121 5 C s 13 -0.590388 2 C py 22 0.590109 3 C py 11 -0.405547 2 C s - 20 -0.405543 3 C s 54 -0.399684 6 C pz - - Vector 38 Occ=0.000000D+00 E= 5.064473D-01 - MO Center= -5.7D-07, 6.7D-04, -6.6D-01, r^2= 4.0D+00 + 20 -0.405544 3 C s 54 -0.399683 6 C pz + + Vector 38 Occ=0.000000D+00 E= 5.064474D-01 + MO Center= -1.6D-06, 6.7D-04, -6.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.068301 4 C pz 45 -1.068204 5 C pz - 8 1.060983 1 N py 18 0.801076 2 C pz - 27 -0.800765 3 C pz 35 -0.764979 4 C py - 44 -0.765926 5 C py 17 0.742782 2 C py - 26 0.742295 3 C py 49 -0.650403 6 C py - + 36 1.068303 4 C pz 45 -1.068206 5 C pz + 8 1.060985 1 N py 18 0.801077 2 C pz + 27 -0.800766 3 C pz 35 -0.764980 4 C py + 44 -0.765929 5 C py 17 0.742782 2 C py + 26 0.742296 3 C py 49 -0.650403 6 C py + + Vector 39 Occ=0.000000D+00 E= 5.407105D-01 + MO Center= 1.1D-06, 6.9D-05, -3.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.736742 2 C px 25 0.736873 3 C px + 48 0.681080 6 C px 52 -0.666709 6 C px + 12 -0.503586 2 C px 21 -0.503716 3 C px + 34 -0.329537 4 C px 43 -0.329394 5 C px + 30 0.256706 4 C px 39 0.256563 5 C px + + Vector 40 Occ=0.000000D+00 E= 5.414903D-01 + MO Center= 2.2D-06, -6.4D-05, 1.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543328 4 C px 39 -0.543408 5 C px + 12 0.527792 2 C px 16 -0.525792 2 C px + 21 -0.527664 3 C px 25 0.525595 3 C px + 34 -0.526040 4 C px 43 0.526149 5 C px + + Vector 41 Occ=0.000000D+00 E= 5.583066D-01 + MO Center= -1.8D-06, 7.4D-05, -1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.566318 6 C s 18 0.522800 2 C pz + 27 0.522713 3 C pz 11 0.498679 2 C s + 20 0.498704 3 C s 15 -0.486228 2 C s + 24 -0.486261 3 C s 51 -0.443569 6 C s + 14 -0.418307 2 C pz 23 -0.418293 3 C pz + + Vector 42 Occ=0.000000D+00 E= 5.802516D-01 + MO Center= 2.0D-06, -4.4D-05, -1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.992050 4 C pz 45 0.992287 5 C pz + 18 0.599319 2 C pz 27 0.599314 3 C pz + 51 -0.518647 6 C s 63 0.487585 11 H s + 32 -0.464073 4 C pz 41 -0.464149 5 C pz + 47 0.442279 6 C s 15 -0.407075 2 C s + + Vector 43 Occ=0.000000D+00 E= 5.941635D-01 + MO Center= 1.7D-05, 3.4D-05, 3.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.892068 2 C px 25 -0.892082 3 C px + 34 -0.877149 4 C px 43 0.877184 5 C px + 12 -0.536527 2 C px 21 0.536533 3 C px + 30 0.532725 4 C px 39 -0.532746 5 C px + + Vector 44 Occ=0.000000D+00 E= 5.946144D-01 + MO Center= -2.0D-05, 6.9D-05, 7.0D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.031429 6 C py 15 -0.849987 2 C s + 24 0.850142 3 C s 8 -0.625921 1 N py + 35 0.536152 4 C py 44 0.536205 5 C py + 49 -0.487753 6 C py 36 -0.484305 4 C pz + 45 0.484058 5 C pz 14 -0.429207 2 C pz + + Vector 45 Occ=0.000000D+00 E= 6.215752D-01 + MO Center= -4.0D-07, -2.4D-04, 6.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.844531 4 C s 42 0.844230 5 C s + 18 0.808122 2 C pz 27 0.807937 3 C pz + 54 -0.749830 6 C pz 5 -0.720803 1 N pz + 6 -0.673235 1 N s 9 0.357663 1 N pz + 51 0.349617 6 C s 59 -0.323854 9 H s + + Vector 46 Occ=0.000000D+00 E= 6.262015D-01 + MO Center= -2.6D-06, -3.2D-05, -8.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.458642 6 C px 34 -1.161834 4 C px + 43 -1.161787 5 C px 48 -0.678120 6 C px + 30 0.543021 4 C px 39 0.542993 5 C px + 16 0.401829 2 C px 25 0.401810 3 C px + 3 -0.254216 1 N px 12 -0.124289 2 C px + + Vector 47 Occ=0.000000D+00 E= 6.389667D-01 + MO Center= 7.0D-07, 1.8D-04, 7.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.018549 4 C s 42 -1.018672 5 C s + 18 0.725884 2 C pz 27 -0.726118 3 C pz + 8 -0.626953 1 N py 14 -0.534898 2 C pz + 23 0.534972 3 C pz 49 0.432266 6 C py + 11 -0.344883 2 C s 13 -0.343266 2 C py + + Vector 48 Occ=0.000000D+00 E= 7.664438D-01 + MO Center= -3.9D-06, -2.6D-05, -1.1D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 3.451056 6 C pz 35 -2.784555 4 C py + 44 2.784565 5 C py 33 -2.460066 4 C s + 42 -2.460035 5 C s 51 2.027773 6 C s + 36 -1.995677 4 C pz 45 -1.995592 5 C pz + 64 1.793691 11 H s 15 1.775918 2 C s + + Vector 49 Occ=0.000000D+00 E= 7.888023D-01 + MO Center= 3.6D-07, 4.1D-05, 9.7D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.730958 4 C py 44 -1.731059 5 C py + 17 1.637028 2 C py 26 1.637031 3 C py + 56 1.564897 7 H s 58 -1.564891 8 H s + 60 1.525308 9 H s 62 -1.525232 10 H s + 18 -1.369243 2 C pz 27 1.369286 3 C pz + + Vector 50 Occ=0.000000D+00 E= 7.954647D-01 + MO Center= 3.9D-06, 5.2D-06, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.648161 1 N px 3 -0.940164 1 N px + 16 -0.850663 2 C px 25 -0.850683 3 C px + 52 -0.509744 6 C px 34 0.494413 4 C px + 43 0.494415 5 C px 48 0.163707 6 C px + 12 0.158524 2 C px 21 0.158533 3 C px + + Vector 51 Occ=0.000000D+00 E= 8.178678D-01 + MO Center= -4.4D-07, 6.4D-05, -2.9D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.763970 11 H s 54 1.729114 6 C pz + 18 1.533475 2 C pz 27 1.533561 3 C pz + 56 -1.540682 7 H s 58 -1.540772 8 H s + 17 -1.280762 2 C py 26 1.280796 3 C py + 6 0.844351 1 N s 9 -0.799973 1 N pz + + Vector 52 Occ=0.000000D+00 E= 8.402173D-01 + MO Center= -2.0D-07, -1.4D-04, 1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.190769 2 C s 24 -2.190856 3 C s + 33 1.798621 4 C s 42 -1.798386 5 C s + 53 1.342076 6 C py 56 -1.220029 7 H s + 58 1.219907 8 H s 60 1.189164 9 H s + 62 -1.189252 10 H s 36 -1.155923 4 C pz + + Vector 53 Occ=0.000000D+00 E= 8.677865D-01 + MO Center= 1.4D-07, 1.0D-04, -5.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.435263 6 C s 33 1.751213 4 C s + 42 1.751310 5 C s 18 1.404980 2 C pz + 27 1.405042 3 C pz 35 -1.141353 4 C py + 44 1.141393 5 C py 64 -1.097505 11 H s + 9 -1.042049 1 N pz 60 -1.042614 9 H s + + Vector 54 Occ=0.000000D+00 E= 9.212855D-01 + MO Center= -2.5D-08, 8.8D-04, -6.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.316952 6 C py 36 -2.502061 4 C pz + 45 2.503758 5 C pz 15 2.182087 2 C s + 24 -2.185649 3 C s 35 2.104877 4 C py + 44 2.105510 5 C py 33 1.723973 4 C s + 42 -1.723013 5 C s 18 -1.073249 2 C pz + + Vector 55 Occ=0.000000D+00 E= 9.256361D-01 + MO Center= -1.1D-06, -9.1D-04, 1.4D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.068796 2 C s 24 3.066054 3 C s + 51 -2.482299 6 C s 36 -1.462760 4 C pz + 45 -1.459715 5 C pz 11 -1.126664 2 C s + 20 -1.125801 3 C s 47 0.996216 6 C s + 33 -0.894327 4 C s 42 -0.896321 5 C s + + Vector 56 Occ=0.000000D+00 E= 9.736224D-01 + MO Center= 2.4D-07, -8.7D-04, 9.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.457910 2 C pz 27 -1.456388 3 C pz + 9 1.444591 1 N pz 15 1.403377 2 C s + 24 1.404632 3 C s 36 -1.152225 4 C pz + 45 -1.148632 5 C pz 6 1.039461 1 N s + 51 -0.990709 6 C s 33 -0.757503 4 C s + + Vector 57 Occ=0.000000D+00 E= 9.759595D-01 + MO Center= -7.3D-07, 8.2D-04, 6.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.794636 1 N py 17 2.567672 2 C py + 26 2.569077 3 C py 36 1.728594 4 C pz + 45 -1.730944 5 C pz 53 -1.630501 6 C py + 35 -0.843078 4 C py 44 -0.844185 5 C py + 18 0.740112 2 C pz 27 -0.743166 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.039369D+00 + MO Center= 3.6D-07, 9.3D-05, -3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.335648 4 C s 42 -4.335890 5 C s + 15 -3.189288 2 C s 24 3.189475 3 C s + 53 2.601355 6 C py 8 -1.677304 1 N py + 29 -1.067544 4 C s 38 1.067666 5 C s + 11 0.916193 2 C s 20 -0.916248 3 C s + + Vector 59 Occ=0.000000D+00 E= 1.104820D+00 + MO Center= 2.4D-06, -5.3D-06, -6.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.667795 2 C py 26 -1.667934 3 C py + 35 -1.329651 4 C py 44 1.329726 5 C py + 6 -1.267807 1 N s 47 1.039109 6 C s + 33 0.991035 4 C s 42 0.990860 5 C s + 51 -0.743677 6 C s 56 0.651593 7 H s + + Vector 60 Occ=0.000000D+00 E= 1.121815D+00 + MO Center= -6.3D-07, -7.6D-05, -7.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.815083 6 C s 33 -3.239104 4 C s + 42 -3.238537 5 C s 35 -1.229442 4 C py + 44 1.229262 5 C py 18 -1.139094 2 C pz + 27 -1.139122 3 C pz 17 1.054081 2 C py + 26 -1.053936 3 C py 29 0.915687 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.219931D+00 + MO Center= -1.6D-06, 5.1D-05, -1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.562004 1 N py 15 3.241228 2 C s + 24 -3.241161 3 C s 35 -2.461407 4 C py + 44 -2.461512 5 C py 17 1.919935 2 C py + 26 1.919880 3 C py 36 -1.056670 4 C pz + 45 1.056644 5 C pz 18 0.819918 2 C pz + + Vector 62 Occ=0.000000D+00 E= 1.394135D+00 + MO Center= -1.6D-06, 3.6D-05, -2.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.294131 6 C s 54 4.712289 6 C pz + 33 -3.781542 4 C s 42 -3.781962 5 C s + 35 -2.734067 4 C py 44 2.734257 5 C py + 6 2.702677 1 N s 36 -1.722866 4 C pz + 45 -1.723085 5 C pz 2 -1.249911 1 N s + + Vector 63 Occ=0.000000D+00 E= 1.426266D+00 + MO Center= -1.0D-06, -4.5D-05, 7.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.776920 2 C pz 27 -2.776878 3 C pz + 8 2.586242 1 N py 33 2.521828 4 C s + 42 -2.520998 5 C s 35 1.700911 4 C py + 44 1.700382 5 C py 36 1.549807 4 C pz + 45 -1.549419 5 C pz 17 -1.505678 2 C py + + Vector 64 Occ=0.000000D+00 E= 1.722285D+00 + MO Center= -7.0D-07, 1.3D-05, 2.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -9.200492 6 C s 6 8.468039 1 N s + 33 8.209243 4 C s 42 8.209164 5 C s + 15 -6.257747 2 C s 24 -6.257892 3 C s + 54 -5.764963 6 C pz 35 4.747737 4 C py + 44 -4.747858 5 C py 17 -3.685182 2 C py + center of mass -------------- - x = -0.00000019 y = 0.00000126 z = 0.00921740 + x = -0.00000051 y = 0.00000121 z = 0.00921738 moments of inertia (a.u.) ------------------ - 619.806346715439 -0.000023404694 0.000015560977 - -0.000023404694 299.667831891293 0.001336763414 - 0.000015560977 0.001336763414 320.138514824192 - + 619.806236660693 -0.000002796969 -0.000013217863 + -0.000002796969 299.667840967339 0.001329342132 + -0.000013217863 0.001329342132 320.138395693396 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -21.000000 42.000000 - - 1 1 0 0 -0.000001 0.000003 0.000003 -0.000007 - 1 0 1 0 -0.000015 -0.000030 -0.000030 0.000046 - 1 0 0 1 -0.772688 0.420240 0.420240 -1.613169 - - 2 2 0 0 -27.820115 -13.910058 -13.910058 0.000000 - 2 1 1 0 0.000000 -0.000005 -0.000005 0.000011 - 2 1 0 1 -0.000002 0.000003 0.000003 -0.000007 - 2 0 2 0 -21.313356 -106.846880 -106.846880 192.380404 - 2 0 1 1 -0.000111 0.000298 0.000298 -0.000708 - 2 0 0 2 -26.463753 -99.671068 -99.671068 172.878384 - + 0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000 + + 1 1 0 0 0.000001 0.000010 0.000010 -0.000018 + 1 0 1 0 -0.000015 -0.000029 -0.000029 0.000044 + 1 0 0 1 -0.772689 0.420240 0.420240 -1.613170 + + 2 2 0 0 -27.820114 -13.910057 -13.910057 0.000000 + 2 1 1 0 -0.000002 -0.000002 -0.000002 0.000001 + 2 1 0 1 -0.000000 -0.000003 -0.000003 0.000006 + 2 0 2 0 -21.313358 -106.846847 -106.846847 192.380337 + 2 0 1 1 -0.000111 0.000296 0.000296 -0.000704 + 2 0 0 2 -26.463753 -99.671069 -99.671069 172.878386 + NWChem TDDFT Module ------------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + General Information ------------------- - No. of orbitals : 128 - Alpha orbitals : 64 - Beta orbitals : 64 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 64 + No. of orbitals : 128 + Alpha orbitals : 64 + Beta orbitals : 64 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 64 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 42 - Alpha electrons : 21 - Beta electrons : 21 - No. of roots : 2 - Max subspacesize : 4400 - Max iterations : 100 - Target root : 1 + No. of electrons : 42 + Alpha electrons : 21 + Beta electrons : 21 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 Target symmetry : a Symmetry restriction : off Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104853504 doubles - Available MA space size is 26205236 doubles + Available GA space size is 5033160704 doubles + Available MA space size is 26205244 doubles Length of a trial vector is 903 Estimated peak GA usage is 15978332 doubles Estimated peak MA usage is 3000 doubles - + 2 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -5545,98 +8344,117 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 2 0 0.57E-01 0.10+100 5.3 - 2 4 0 0.10E-01 0.21E-02 5.3 - 3 8 0 0.23E-02 0.79E-04 8.4 - 4 12 0 0.67E-03 0.27E-05 8.4 - 5 16 1 0.27E-03 0.10E-06 8.5 - 6 18 2 0.92E-04 0.17E-07 5.4 + 1 2 0 0.57E-01 0.10+100 0.5 + 2 4 0 0.10E-01 0.21E-02 0.3 + 3 8 0 0.23E-02 0.79E-04 0.4 + 4 12 0 0.67E-03 0.27E-05 0.6 + 5 16 1 0.26E-03 0.11E-06 0.5 + 6 18 2 0.82E-04 0.15E-07 0.6 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -245.968188236198 a.u. - + + Ground state a -245.968188365000 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.107067595 a.u. 2.9135 eV + Root 1 singlet a 0.107067724 a.u. 2.9135 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00001 Y 0.00002 Z 0.00000 - Transition Moments XX 0.00000 XY -0.17782 XZ 0.00005 - Transition Moments YY 0.00001 YZ 0.00000 ZZ -0.00001 - Dipole Oscillator Strength 0.00000 - + Transition Moments X 0.00001 Y 0.00002 Z -0.00001 + Transition Moments XX 0.00000 XY -0.17782 XZ 0.00006 + Transition Moments YY -0.00001 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000002 + Magnetic Dipole 0.0000000089 + Total Oscillator Strength 0.0000000091 + Occ. 21 a --- Virt. 22 a 0.99991 X ---------------------------------------------------------------------------- - Root 2 singlet a 0.133318622 a.u. 3.6278 eV + Root 2 singlet a 0.133318629 a.u. 3.6278 eV ---------------------------------------------------------------------------- - Transition Moments X 0.14967 Y 0.00001 Z -0.00003 - Transition Moments XX 0.00001 XY 0.00004 XZ 0.62547 - Transition Moments YY 0.00002 YZ 0.00000 ZZ 0.00001 - Dipole Oscillator Strength 0.00199 - - Occ. 21 a --- Virt. 23 a -0.99870 X - Occ. 21 a --- Virt. 25 a 0.06599 X - + Transition Moments X -0.14967 Y -0.00003 Z 0.00003 + Transition Moments XX -0.00000 XY 0.00002 XZ -0.62547 + Transition Moments YY 0.00005 YZ 0.00000 ZZ -0.00005 + Dipole Oscillator Strength 0.0019910211 + Electric Quadrupole 0.0000000049 + Magnetic Dipole 0.0000006888 + Total Oscillator Strength 0.0019917148 + + Occ. 21 a --- Virt. 23 a 0.99870 X + Occ. 21 a --- Virt. 25 a -0.06599 X + Target root = 1 Target symmetry = a - Ground state energy = -245.968188236198 - Excitation energy = 0.107067594743 - Excited state energy = -245.861120641455 + Ground state energy = -245.968188365000 + Excitation energy = 0.107067723607 + Excited state energy = -245.861120641393 + + stored tddft:energy -245.861120641393 + fn_civecs: + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + - fn_civecs: ./tddftgrad_pyridine_opt.civecs_singlet - - CI vectors are stored in ./tddftgrad_pyridine_opt.civecs_ + CI vectors are stored in /dev/shm/tddftgrad_pyridine_opt. Line search: step= 1.00 grad=-1.2D-05 hess=-1.7D-06 energy= -245.861121 mode=negative new step= 2.00 predicted energy= -245.861137 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 0.00000008 0.00000083 1.27470528 - 2 C 6.0000 -0.00000011 -1.21111890 0.75078540 - 3 C 6.0000 -0.00000052 1.21111069 0.75078237 - 4 C 6.0000 -0.00000069 -1.22704817 -0.70835369 - 5 C 6.0000 -0.00000032 1.22705799 -0.70835703 - 6 C 6.0000 0.00000049 -0.00000213 -1.36827059 - 7 H 1.0000 0.00000045 -2.07997186 1.40623662 - 8 H 1.0000 0.00000058 2.07996490 1.40623354 - 9 H 1.0000 -0.00000044 2.18835326 -1.22320313 - 10 H 1.0000 -0.00000034 -2.18834430 -1.22320132 - 11 H 1.0000 0.00000082 -0.00000232 -2.46676788 - + 1 N 7.0000 -0.00000028 0.00000080 1.27470549 + 2 C 6.0000 -0.00000001 -1.21111896 0.75078476 + 3 C 6.0000 -0.00000022 1.21111053 0.75078176 + 4 C 6.0000 -0.00000034 -1.22704800 -0.70835344 + 5 C 6.0000 -0.00000071 1.22705746 -0.70835666 + 6 C 6.0000 -0.00000022 -0.00000218 -1.36827092 + 7 H 1.0000 -0.00000006 -2.07997073 1.40623665 + 8 H 1.0000 0.00000070 2.07996424 1.40623362 + 9 H 1.0000 0.00000037 2.18835328 -1.22320271 + 10 H 1.0000 0.00000077 -2.18834417 -1.22320098 + 11 H 1.0000 -0.00000001 -0.00000228 -2.46676799 + Atomic Mass ----------- - + N 14.003070 C 12.000000 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 204.2735830946 + Effective nuclear repulsion energy (a.u.) 204.2736070792 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000099328 0.0000046043 -1.6596451466 - - + -0.0000172848 -0.0000016958 -1.6596518481 + + NWChem DFT Module ----------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -5649,7 +8467,7 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5665,15 +8483,15 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G This is a Direct SCF calculation. AO basis - number of functions: 64 number of shells: 40 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -5687,13 +8505,13 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Grid pruning is: on Number of quadrature shells: 910 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -5702,438 +8520,752 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G dE on: start ASAP start dE off: 2 iters 500 iters 500 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : TDDFT/LDA geometry optimization of Pyridine with 6-31G - Time after variat. SCF: 844.5 - Time prior to 1st pass: 844.5 - - Grid_pts file = ./tddftgrad_pyridine_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 120 Max. recs in file = 90544 - + Time after variat. SCF: 58.7 + Time prior to 1st pass: 58.7 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.62 11623066 + Heap Space remaining (MW): 13.10 13098158 Stack Space remaining (MW): 13.11 13106548 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -245.9680570271 -4.50D+02 1.02D-04 1.08D-05 847.3 - d= 0,ls=0.0,diis 2 -245.9680585173 -1.49D-06 5.68D-05 5.04D-06 849.6 - d= 0,ls=0.0,diis 3 -245.9680581998 3.17D-07 4.15D-05 6.94D-06 851.8 - d= 0,ls=0.0,diis 4 -245.9680590609 -8.61D-07 7.22D-06 1.95D-07 854.1 + d= 0,ls=0.0,diis 1 -245.9680572441 -4.50D+02 1.02D-04 1.08D-05 58.7 + d= 0,ls=0.0,diis 2 -245.9680587348 -1.49D-06 5.68D-05 5.04D-06 58.8 + d= 0,ls=0.0,diis 3 -245.9680584174 3.17D-07 4.15D-05 6.95D-06 58.8 + d= 0,ls=0.0,diis 4 -245.9680592788 -8.61D-07 7.22D-06 1.95D-07 58.9 - Total DFT energy = -245.968059060896 - One electron energy = -737.993765109011 - Coulomb energy = 321.310486696446 - Exchange-Corr. energy = -33.558363742956 - Nuclear repulsion energy = 204.273583094625 + Total DFT energy = -245.968059278811 + One electron energy = -737.993812493836 + Coulomb energy = 321.310510599640 + Exchange-Corr. energy = -33.558364463832 + Nuclear repulsion energy = 204.273607079217 - Numeric. integr. density = 41.999999983790 - - Total iterative time = 9.6s + Numeric. integr. density = 41.999999981648 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 6 Occ=2.000000D+00 E=-9.800741D+00 - MO Center= -5.0D-07, -6.1D-02, -7.2D-01, r^2= 1.5D+00 + + Vector 1 Occ=2.000000D+00 E=-1.385083D+01 + MO Center= -2.8D-07, 8.0D-07, 1.3D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.716277 4 C s 37 0.681347 5 C s - + 1 0.994479 1 N s 6 -0.045744 1 N s + 2 0.040852 1 N s + + Vector 2 Occ=2.000000D+00 E=-9.825127D+00 + MO Center= -1.1D-07, -3.4D-02, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.712813 2 C s 19 -0.692865 3 C s + 11 0.031563 2 C s 20 -0.030730 3 C s + + Vector 3 Occ=2.000000D+00 E=-9.825086D+00 + MO Center= -1.2D-07, 3.4D-02, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.712637 3 C s 10 0.692683 2 C s + 20 0.029767 3 C s 11 0.028883 2 C s + + Vector 4 Occ=2.000000D+00 E=-9.802196D+00 + MO Center= -2.2D-07, 3.4D-06, -1.4D+00, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.988492 6 C s 28 0.074195 4 C s + 37 0.074225 5 C s 47 0.043719 6 C s + 51 -0.039775 6 C s + + Vector 5 Occ=2.000000D+00 E=-9.800758D+00 + MO Center= -5.3D-07, 6.1D-02, -7.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.720264 5 C s 28 0.685176 4 C s + 38 -0.032157 5 C s 29 0.030576 4 C s + 42 0.027369 5 C s 33 -0.025577 4 C s + + Vector 6 Occ=2.000000D+00 E=-9.800741D+00 + MO Center= -5.1D-07, -6.1D-02, -7.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.716452 4 C s 37 0.681164 5 C s + 46 -0.105139 6 C s 33 -0.036350 4 C s + 42 -0.035021 5 C s 29 0.032272 4 C s + 38 0.030697 5 C s 51 0.030133 6 C s + Vector 7 Occ=2.000000D+00 E=-8.659504D-01 - MO Center= -2.0D-07, 4.3D-06, 7.5D-01, r^2= 1.2D+00 + MO Center= -2.0D-07, 4.4D-06, 7.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.371595 1 N s 2 0.323437 1 N s 11 0.186841 2 C s 20 0.186845 3 C s - 1 -0.164375 1 N s - + 1 -0.164375 1 N s 5 -0.124508 1 N pz + 13 0.117527 2 C py 22 -0.117529 3 C py + 10 -0.096304 2 C s 19 -0.096306 3 C s + Vector 8 Occ=2.000000D+00 E=-7.212691D-01 - MO Center= -5.8D-08, -2.3D-05, -7.3D-01, r^2= 2.0D+00 + MO Center= -2.7D-07, -2.3D-05, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.298458 6 C s 51 0.225844 6 C s 6 -0.200361 1 N s 29 0.200160 4 C s 38 0.200148 5 C s 2 -0.175595 1 N s - 46 -0.156490 6 C s - - Vector 9 Occ=2.000000D+00 E=-6.929745D-01 + 46 -0.156490 6 C s 33 0.133062 4 C s + 42 0.133055 5 C s 28 -0.105154 4 C s + + Vector 9 Occ=2.000000D+00 E=-6.929746D-01 MO Center= -1.9D-07, 1.3D-05, 2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.249321 2 C s 20 -0.249318 3 C s - 4 -0.211711 1 N py 15 0.189803 2 C s + 4 -0.211710 1 N py 15 0.189803 2 C s 24 -0.189803 3 C s 29 0.187286 4 C s - 38 -0.187296 5 C s - - Vector 10 Occ=2.000000D+00 E=-5.814628D-01 - MO Center= -1.6D-07, 1.6D-05, -1.0D-01, r^2= 3.3D+00 + 38 -0.187296 5 C s 33 0.136616 4 C s + 42 -0.136621 5 C s 10 -0.124854 2 C s + + Vector 10 Occ=2.000000D+00 E=-5.814627D-01 + MO Center= -2.2D-07, 1.5D-05, -1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.263971 1 N py 29 0.211261 4 C s 38 -0.211270 5 C s 49 -0.207517 6 C py - 33 0.179483 4 C s 42 -0.179492 5 C s - - Vector 11 Occ=2.000000D+00 E=-5.502173D-01 - MO Center= -1.7D-07, -1.6D-05, -2.4D-01, r^2= 3.6D+00 + 33 0.179483 4 C s 42 -0.179491 5 C s + 11 -0.144910 2 C s 14 -0.144299 2 C pz + 20 0.144898 3 C s 23 0.144308 3 C pz + + Vector 11 Occ=2.000000D+00 E=-5.502174D-01 + MO Center= -1.8D-07, -1.5D-05, -2.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.206596 6 C s 6 0.177355 1 N s 51 0.165741 6 C s 2 0.152226 1 N s - - Vector 12 Occ=2.000000D+00 E=-4.772665D-01 - MO Center= 1.8D-07, -2.1D-05, -1.6D-01, r^2= 4.1D+00 + 15 -0.147125 2 C s 24 -0.147134 3 C s + 13 0.146255 2 C py 22 -0.146251 3 C py + 11 -0.140626 2 C s 20 -0.140636 3 C s + + Vector 12 Occ=2.000000D+00 E=-4.772666D-01 + MO Center= 2.9D-08, -2.1D-05, -1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.246914 6 C pz 14 -0.177120 2 C pz - 23 -0.177121 3 C pz - + 23 -0.177121 3 C pz 63 -0.148528 11 H s + 13 0.134325 2 C py 22 -0.134317 3 C py + 5 -0.127106 1 N pz 55 -0.122702 7 H s + 57 -0.122698 8 H s 31 0.121201 4 C py + Vector 13 Occ=2.000000D+00 E=-4.367869D-01 - MO Center= -1.7D-07, 1.4D-05, 1.3D-01, r^2= 3.1D+00 + MO Center= -1.5D-07, 1.3D-05, 1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.291260 1 N py 49 0.260086 6 C py - 13 -0.257527 2 C py 22 -0.257534 3 C py - 32 0.172834 4 C pz 41 -0.172833 5 C pz + 13 -0.257527 2 C py 22 -0.257533 3 C py + 32 0.172835 4 C pz 41 -0.172833 5 C pz 31 -0.161743 4 C py 40 -0.161741 5 C py - - Vector 14 Occ=2.000000D+00 E=-4.259610D-01 - MO Center= -2.7D-07, 8.7D-06, -2.9D-01, r^2= 4.8D+00 + 14 -0.121121 2 C pz 23 0.121114 3 C pz + + Vector 14 Occ=2.000000D+00 E=-4.259609D-01 + MO Center= -2.8D-08, 8.3D-06, -2.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.223483 4 C py 40 -0.223493 5 C py - 6 -0.178088 1 N s 59 -0.177352 9 H s - 61 -0.177344 10 H s - - Vector 15 Occ=2.000000D+00 E=-3.903590D-01 - MO Center= -2.4D-07, -2.1D-06, 1.9D-01, r^2= 3.8D+00 + 31 0.223484 4 C py 40 -0.223493 5 C py + 6 -0.178088 1 N s 59 -0.177351 9 H s + 61 -0.177344 10 H s 51 0.146296 6 C s + 13 -0.139818 2 C py 22 0.139805 3 C py + 55 0.130992 7 H s 57 0.130982 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.903592D-01 + MO Center= -1.2D-07, -1.9D-06, 1.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.268758 2 C pz 23 -0.268762 3 C pz 32 -0.248275 4 C pz 41 0.248268 5 C pz - 13 -0.155876 2 C py 22 -0.155885 3 C py - + 13 -0.155877 2 C py 22 -0.155886 3 C py + 55 0.145742 7 H s 57 -0.145750 8 H s + 56 0.126453 7 H s 58 -0.126459 8 H s + Vector 16 Occ=2.000000D+00 E=-3.622723D-01 - MO Center= 1.7D-07, -1.9D-07, 3.9D-01, r^2= 2.5D+00 + MO Center= -4.2D-08, -2.6D-08, 3.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.329854 1 N px 12 0.244404 2 C px + 3 0.329853 1 N px 12 0.244404 2 C px 21 0.244406 3 C px 7 0.194630 1 N px - 30 0.176173 4 C px 39 0.176171 5 C px - 48 0.170783 6 C px - - Vector 17 Occ=2.000000D+00 E=-3.479336D-01 - MO Center= 2.3D-07, 4.8D-05, -9.1D-01, r^2= 3.2D+00 + 30 0.176173 4 C px 39 0.176172 5 C px + 48 0.170783 6 C px 16 0.133863 2 C px + 25 0.133864 3 C px 34 0.099270 4 C px + + Vector 17 Occ=2.000000D+00 E=-3.479337D-01 + MO Center= -1.3D-07, 4.8D-05, -9.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.371475 6 C pz 63 -0.248004 11 H s 64 -0.243373 11 H s 14 0.191464 2 C pz 23 0.191468 3 C pz 32 -0.189191 4 C pz - 41 -0.189197 5 C pz 5 0.170054 1 N pz - - Vector 18 Occ=2.000000D+00 E=-3.430220D-01 - MO Center= -1.4D-07, -4.7D-05, -4.1D-01, r^2= 4.1D+00 + 41 -0.189198 5 C pz 5 0.170054 1 N pz + 54 0.118218 6 C pz 33 0.112017 4 C s + + Vector 18 Occ=2.000000D+00 E=-3.430218D-01 + MO Center= -8.1D-08, -4.4D-05, -4.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -0.295178 6 C py 31 0.293588 4 C py 40 0.293626 5 C py 4 0.200674 1 N py 13 -0.179570 2 C py 22 -0.179595 3 C py - 59 0.174648 9 H s 60 0.173935 9 H s - 61 -0.174688 10 H s 62 -0.173961 10 H s - - Vector 19 Occ=2.000000D+00 E=-2.649662D-01 - MO Center= 3.8D-07, -1.2D-05, -3.6D-01, r^2= 2.6D+00 + 59 0.174649 9 H s 60 0.173935 9 H s + 61 -0.174687 10 H s 62 -0.173961 10 H s + + Vector 19 Occ=2.000000D+00 E=-2.649661D-01 + MO Center= -5.4D-07, -1.2D-05, -3.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.373163 6 C px 3 -0.324953 1 N px 52 0.245867 6 C px 30 0.221579 4 C px 39 0.221563 5 C px 7 -0.217203 1 N px - - Vector 20 Occ=2.000000D+00 E=-2.395153D-01 - MO Center= -7.9D-07, 1.1D-05, 5.1D-02, r^2= 3.0D+00 + 34 0.146553 4 C px 43 0.146543 5 C px + 12 -0.123375 2 C px 21 -0.123391 3 C px + + Vector 20 Occ=2.000000D+00 E=-2.395154D-01 + MO Center= -5.9D-07, 1.1D-05, 5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.313668 2 C px 21 -0.313660 3 C px 30 0.291716 4 C px 39 -0.291728 5 C px 16 0.213581 2 C px 25 -0.213575 3 C px 34 0.210292 4 C px 43 -0.210300 5 C px - + Vector 21 Occ=2.000000D+00 E=-1.679361D-01 - MO Center= 3.1D-07, 7.2D-06, 1.2D+00, r^2= 2.1D+00 + MO Center= -2.6D-07, 7.4D-06, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.540981 1 N pz 9 0.418957 1 N pz 32 0.180362 4 C pz 41 0.180364 5 C pz 51 0.176777 6 C s 33 0.165749 4 C s - 42 0.165757 5 C s 56 -0.161035 7 H s + 42 0.165757 5 C s 56 -0.161034 7 H s 58 -0.161040 8 H s 36 0.155689 4 C pz - - Vector 22 Occ=0.000000D+00 E=-6.238538D-02 - MO Center= 1.4D-07, -5.0D-06, -1.1D-02, r^2= 3.3D+00 + + Vector 22 Occ=0.000000D+00 E=-6.238521D-02 + MO Center= -1.8D-07, -5.7D-06, -1.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.392391 4 C px 43 0.392435 5 C px - 16 0.373419 2 C px 25 -0.373376 3 C px + 34 -0.392392 4 C px 43 0.392435 5 C px + 16 0.373420 2 C px 25 -0.373376 3 C px 12 0.337611 2 C px 21 -0.337572 3 C px 30 -0.337645 4 C px 39 0.337680 5 C px - - Vector 23 Occ=0.000000D+00 E=-4.690502D-02 - MO Center= 1.3D-07, 6.9D-06, -6.5D-02, r^2= 3.1D+00 + + Vector 23 Occ=0.000000D+00 E=-4.690513D-02 + MO Center= -6.1D-09, 6.9D-06, -6.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.483173 6 C px 7 0.426267 1 N px + 52 0.483173 6 C px 7 0.426266 1 N px 3 0.387192 1 N px 48 0.382963 6 C px 34 -0.248219 4 C px 43 -0.248145 5 C px - 16 -0.243782 2 C px 25 -0.243853 3 C px + 16 -0.243782 2 C px 25 -0.243852 3 C px 12 -0.214356 2 C px 21 -0.214416 3 C px - - Vector 24 Occ=0.000000D+00 E= 6.605386D-02 - MO Center= 2.7D-07, -3.1D-05, -1.3D+00, r^2= 6.6D+00 + + Vector 24 Occ=0.000000D+00 E= 6.605385D-02 + MO Center= 6.6D-07, -2.5D-05, -1.3D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.149127 11 H s 60 0.867979 9 H s - 62 0.867993 10 H s 51 -0.643265 6 C s - 33 -0.608747 4 C s 42 -0.608758 5 C s - 54 0.530506 6 C pz 56 0.508209 7 H s - 58 0.508189 8 H s 15 -0.407923 2 C s - - Vector 25 Occ=0.000000D+00 E= 8.572913D-02 - MO Center= -4.9D-07, 3.0D-07, -3.5D-02, r^2= 3.3D+00 + 64 1.149127 11 H s 60 0.867981 9 H s + 62 0.867992 10 H s 51 -0.643267 6 C s + 33 -0.608746 4 C s 42 -0.608759 5 C s + 54 0.530505 6 C pz 56 0.508207 7 H s + 58 0.508189 8 H s 15 -0.407921 2 C s + + Vector 25 Occ=0.000000D+00 E= 8.572922D-02 + MO Center= -8.1D-07, 6.0D-07, -3.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -0.503757 6 C px 34 0.483903 4 C px - 43 0.483898 5 C px 16 -0.457260 2 C px + 43 0.483899 5 C px 16 -0.457260 2 C px 25 -0.457263 3 C px 7 0.433197 1 N px 3 0.329638 1 N px 48 -0.316715 6 C px 12 -0.306709 2 C px 21 -0.306710 3 C px - + Vector 26 Occ=0.000000D+00 E= 1.086206D-01 - MO Center= 3.4D-08, 3.2D-05, 7.9D-02, r^2= 8.9D+00 + MO Center= 3.9D-07, 3.7D-05, 7.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.057944 9 H s 62 1.057890 10 H s - 56 1.014020 7 H s 58 -1.013992 8 H s - 15 -0.739584 2 C s 24 0.739571 3 C s - 33 -0.741424 4 C s 42 0.741453 5 C s - 35 0.438161 4 C py 44 0.438189 5 C py - - Vector 27 Occ=0.000000D+00 E= 1.189177D-01 - MO Center= 1.5D-07, -2.7D-05, 6.2D-01, r^2= 8.2D+00 + 60 -1.057943 9 H s 62 1.057894 10 H s + 56 1.014014 7 H s 58 -1.013995 8 H s + 15 -0.739578 2 C s 24 0.739573 3 C s + 33 -0.741425 4 C s 42 0.741454 5 C s + 35 0.438165 4 C py 44 0.438188 5 C py + + Vector 27 Occ=0.000000D+00 E= 1.189179D-01 + MO Center= 3.5D-07, -2.9D-05, 6.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 1.365718 6 C s 56 1.279069 7 H s - 58 1.279057 8 H s 15 -1.091635 2 C s - 24 -1.091615 3 C s 64 -0.836017 11 H s - 6 0.506259 1 N s 18 -0.482536 2 C pz - 27 -0.482535 3 C pz 35 -0.448319 4 C py - - Vector 28 Occ=0.000000D+00 E= 1.356709D-01 - MO Center= 1.3D-07, -1.6D-04, -7.7D-03, r^2= 8.4D+00 + 51 1.365718 6 C s 56 1.279072 7 H s + 58 1.279056 8 H s 15 -1.091637 2 C s + 24 -1.091614 3 C s 64 -0.836019 11 H s + 6 0.506260 1 N s 18 -0.482539 2 C pz + 27 -0.482534 3 C pz 35 -0.448314 4 C py + + Vector 28 Occ=0.000000D+00 E= 1.356710D-01 + MO Center= 5.7D-07, -1.3D-04, -7.7D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.448050 4 C s 42 -1.447941 5 C s - 60 1.020824 9 H s 62 -1.020967 10 H s - 15 -1.004370 2 C s 24 1.004442 3 C s - 56 0.950053 7 H s 58 -0.950016 8 H s - 17 0.556271 2 C py 26 0.556187 3 C py - - Vector 29 Occ=0.000000D+00 E= 1.375933D-01 - MO Center= -1.7D-07, 1.8D-04, -1.3D+00, r^2= 6.9D+00 + 33 1.448040 4 C s 42 -1.447949 5 C s + 60 1.020835 9 H s 62 -1.020953 10 H s + 15 -1.004377 2 C s 24 1.004437 3 C s + 56 0.950052 7 H s 58 -0.950021 8 H s + 17 0.556265 2 C py 26 0.556195 3 C py + + Vector 29 Occ=0.000000D+00 E= 1.375932D-01 + MO Center= 1.5D-06, 1.5D-04, -1.3D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.326792 11 H s 51 -1.167223 6 C s - 60 -1.170128 9 H s 62 -1.170021 10 H s + 64 1.326791 11 H s 51 -1.167222 6 C s + 60 -1.170115 9 H s 62 -1.170033 10 H s 6 -0.969794 1 N s 54 0.783588 6 C pz - 33 0.720019 4 C s 42 0.720188 5 C s - 17 0.669289 2 C py 26 -0.669360 3 C py - - Vector 30 Occ=0.000000D+00 E= 2.049444D-01 - MO Center= 1.7D-07, -3.2D-05, 1.7D-01, r^2= 5.3D+00 + 33 0.720035 4 C s 42 0.720168 5 C s + 17 0.669297 2 C py 26 -0.669355 3 C py + + Vector 30 Occ=0.000000D+00 E= 2.049443D-01 + MO Center= -3.9D-07, -3.3D-05, 1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.469705 1 N s 54 1.205198 6 C pz - 17 -1.109372 2 C py 26 1.109358 3 C py - 64 1.113548 11 H s 9 -0.639866 1 N pz - 15 -0.621188 2 C s 24 -0.621147 3 C s - 33 -0.584862 4 C s 42 -0.584875 5 C s - - Vector 31 Occ=0.000000D+00 E= 2.303480D-01 - MO Center= -1.9D-07, -6.3D-05, -2.0D-01, r^2= 5.5D+00 + 6 2.469702 1 N s 54 1.205199 6 C pz + 17 -1.109370 2 C py 26 1.109356 3 C py + 64 1.113550 11 H s 9 -0.639866 1 N pz + 15 -0.621190 2 C s 24 -0.621148 3 C s + 33 -0.584865 4 C s 42 -0.584874 5 C s + + Vector 31 Occ=0.000000D+00 E= 2.303482D-01 + MO Center= -2.3D-07, -6.3D-05, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.941415 4 C s 42 -1.941369 5 C s - 18 1.432056 2 C pz 27 -1.431937 3 C pz - 53 1.283564 6 C py 35 0.905940 4 C py - 44 0.906108 5 C py 56 -0.870223 7 H s - 58 0.870185 8 H s 36 0.686490 4 C pz - - Vector 32 Occ=0.000000D+00 E= 2.532481D-01 - MO Center= -3.8D-07, 1.8D-04, -5.1D-01, r^2= 4.4D+00 + 33 1.941423 4 C s 42 -1.941377 5 C s + 18 1.432058 2 C pz 27 -1.431938 3 C pz + 53 1.283571 6 C py 35 0.905943 4 C py + 44 0.906108 5 C py 56 -0.870227 7 H s + 58 0.870185 8 H s 36 0.686486 4 C pz + + Vector 32 Occ=0.000000D+00 E= 2.532484D-01 + MO Center= -3.2D-07, 1.8D-04, -5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.435773 6 C s 36 1.263971 4 C pz - 45 1.264275 5 C pz 18 1.083679 2 C pz - 27 1.083904 3 C pz 35 -1.031947 4 C py - 44 1.031840 5 C py 15 -0.943315 2 C s - 24 -0.943685 3 C s 54 0.739274 6 C pz - - Vector 33 Occ=0.000000D+00 E= 2.848119D-01 - MO Center= -6.8D-07, -7.8D-05, 2.7D-02, r^2= 4.7D+00 + 51 2.435778 6 C s 36 1.263976 4 C pz + 45 1.264276 5 C pz 18 1.083683 2 C pz + 27 1.083905 3 C pz 35 -1.031950 4 C py + 44 1.031842 5 C py 15 -0.943319 2 C s + 24 -0.943686 3 C s 54 0.739276 6 C pz + + Vector 33 Occ=0.000000D+00 E= 2.848120D-01 + MO Center= -4.0D-07, -7.6D-05, 2.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.414477 2 C s 24 -2.414368 3 C s - 8 1.609979 1 N py 36 -1.386418 4 C pz - 45 1.386179 5 C pz 17 1.227926 2 C py - 26 1.228000 3 C py 53 1.135226 6 C py - 60 0.349705 9 H s 62 -0.349643 10 H s - + 15 2.414479 2 C s 24 -2.414374 3 C s + 8 1.609977 1 N py 36 -1.386420 4 C pz + 45 1.386184 5 C pz 17 1.227926 2 C py + 26 1.228001 3 C py 53 1.135218 6 C py + 60 0.349706 9 H s 62 -0.349645 10 H s + Vector 34 Occ=0.000000D+00 E= 3.996920D-01 - MO Center= 3.4D-07, 1.0D-04, -2.4D-01, r^2= 5.6D+00 + MO Center= 1.6D-07, 1.0D-04, -2.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.408481 6 C py 36 -1.613192 4 C pz - 45 1.611860 5 C pz 18 -1.602449 2 C pz - 27 1.600963 3 C pz 35 1.554846 4 C py - 44 1.557517 5 C py 8 -1.497120 1 N py - 17 -1.431231 2 C py 26 -1.433368 3 C py - - Vector 35 Occ=0.000000D+00 E= 4.016393D-01 - MO Center= -3.3D-06, -8.7D-05, 3.5D-02, r^2= 4.1D+00 + 53 3.408478 6 C py 36 -1.613188 4 C pz + 45 1.611876 5 C pz 18 -1.602445 2 C pz + 27 1.600980 3 C pz 35 1.554861 4 C py + 44 1.557497 5 C py 8 -1.497116 1 N py + 17 -1.431241 2 C py 26 -1.433352 3 C py + + Vector 35 Occ=0.000000D+00 E= 4.016396D-01 + MO Center= -7.8D-06, -8.6D-05, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.894287 6 C s 33 -3.176597 4 C s - 42 -3.175076 5 C s 15 2.726776 2 C s - 6 -2.712940 1 N s 24 2.726318 3 C s - 54 2.575295 6 C pz 35 -2.377346 4 C py - 44 2.375566 5 C py 17 1.808924 2 C py - + 51 3.894288 6 C s 33 -3.176594 4 C s + 42 -3.175095 5 C s 15 2.726779 2 C s + 6 -2.712940 1 N s 24 2.726328 3 C s + 54 2.575298 6 C pz 35 -2.377335 4 C py + 44 2.375579 5 C py 17 1.808914 2 C py + Vector 36 Occ=0.000000D+00 E= 4.566246D-01 - MO Center= 6.6D-07, -6.9D-06, -1.2D-01, r^2= 3.6D+00 + MO Center= 9.8D-06, -6.8D-06, -1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.495126 2 C px 21 0.495124 3 C px - 16 -0.478085 2 C px 25 -0.478084 3 C px + 16 -0.478084 2 C px 25 -0.478084 3 C px 30 0.440762 4 C px 39 0.440759 5 C px - 48 0.438215 6 C px 52 -0.349004 6 C px + 48 0.438216 6 C px 52 -0.349004 6 C px 34 -0.269158 4 C px 43 -0.269153 5 C px - - Vector 37 Occ=0.000000D+00 E= 4.985374D-01 - MO Center= -1.1D-06, -3.8D-04, 3.7D-01, r^2= 3.0D+00 + + Vector 37 Occ=0.000000D+00 E= 4.985376D-01 + MO Center= -1.6D-06, -3.8D-04, 3.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.730263 4 C py 44 -0.729683 5 C py - 51 -0.719360 6 C s 33 0.694739 4 C s - 42 0.694688 5 C s 13 -0.591720 2 C py + 35 0.730264 4 C py 44 -0.729680 5 C py + 51 -0.719358 6 C s 33 0.694739 4 C s + 42 0.694689 5 C s 13 -0.591721 2 C py 22 0.591579 3 C py 11 -0.406014 2 C s 20 -0.406012 3 C s 54 -0.398846 6 C pz - - Vector 38 Occ=0.000000D+00 E= 5.065410D-01 - MO Center= 8.0D-07, 3.2D-04, -6.6D-01, r^2= 4.0D+00 + + Vector 38 Occ=0.000000D+00 E= 5.065412D-01 + MO Center= -1.7D-06, 3.3D-04, -6.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.068783 4 C pz 45 -1.068727 5 C pz - 8 1.062742 1 N py 18 0.803241 2 C pz - 27 -0.803084 3 C pz 35 -0.763446 4 C py - 44 -0.763895 5 C py 17 0.742675 2 C py - 26 0.742406 3 C py 49 -0.651105 6 C py - + 36 1.068784 4 C pz 45 -1.068729 5 C pz + 8 1.062746 1 N py 18 0.803242 2 C pz + 27 -0.803084 3 C pz 35 -0.763445 4 C py + 44 -0.763901 5 C py 17 0.742676 2 C py + 26 0.742408 3 C py 49 -0.651105 6 C py + + Vector 39 Occ=0.000000D+00 E= 5.407557D-01 + MO Center= -2.5D-06, 4.3D-05, -3.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.736866 2 C px 25 0.736946 3 C px + 48 0.681153 6 C px 52 -0.666822 6 C px + 12 -0.503735 2 C px 21 -0.503816 3 C px + 34 -0.329280 4 C px 43 -0.329192 5 C px + 30 0.256507 4 C px 39 0.256419 5 C px + + Vector 40 Occ=0.000000D+00 E= 5.414870D-01 + MO Center= 1.7D-06, -3.9D-05, 1.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543402 4 C px 39 -0.543452 5 C px + 12 0.527698 2 C px 16 -0.525459 2 C px + 21 -0.527619 3 C px 25 0.525337 3 C px + 34 -0.526148 4 C px 43 0.526215 5 C px + + Vector 41 Occ=0.000000D+00 E= 5.580072D-01 + MO Center= -1.9D-06, 5.4D-05, -1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.561319 6 C s 18 0.512073 2 C pz + 27 0.512027 3 C pz 11 0.501284 2 C s + 20 0.501299 3 C s 15 -0.481446 2 C s + 24 -0.481474 3 C s 51 -0.439760 6 C s + 14 -0.415106 2 C pz 23 -0.415102 3 C pz + + Vector 42 Occ=0.000000D+00 E= 5.801100D-01 + MO Center= 2.7D-06, -1.5D-05, -1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.988211 4 C pz 45 0.988359 5 C pz + 18 0.604429 2 C pz 27 0.604439 3 C pz + 51 -0.517841 6 C s 63 0.486644 11 H s + 32 -0.461822 4 C pz 41 -0.461872 5 C pz + 47 0.449275 6 C s 15 -0.409319 2 C s + + Vector 43 Occ=0.000000D+00 E= 5.941352D-01 + MO Center= -1.0D-05, 2.0D-05, 3.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.891956 2 C px 25 -0.891965 3 C px + 34 -0.876984 4 C px 43 0.877005 5 C px + 12 -0.536630 2 C px 21 0.536634 3 C px + 30 0.532659 4 C px 39 -0.532671 5 C px + + Vector 44 Occ=0.000000D+00 E= 5.944298D-01 + MO Center= 9.2D-06, 2.6D-05, 5.0D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.039038 6 C py 15 -0.848706 2 C s + 24 0.848795 3 C s 8 -0.627998 1 N py + 35 0.537637 4 C py 44 0.537672 5 C py + 36 -0.490600 4 C pz 45 0.490455 5 C pz + 49 -0.488098 6 C py 14 -0.426950 2 C pz + + Vector 45 Occ=0.000000D+00 E= 6.218063D-01 + MO Center= 2.8D-06, -1.3D-04, 6.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.842208 4 C s 42 0.842047 5 C s + 18 0.808460 2 C pz 27 0.808361 3 C pz + 54 -0.749089 6 C pz 5 -0.721038 1 N pz + 6 -0.679970 1 N s 9 0.360391 1 N pz + 51 0.356487 6 C s 59 -0.323740 9 H s + + Vector 46 Occ=0.000000D+00 E= 6.261622D-01 + MO Center= -6.0D-06, -2.0D-05, -8.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.458074 6 C px 34 -1.161736 4 C px + 43 -1.161706 5 C px 48 -0.677931 6 C px + 30 0.543021 4 C px 39 0.543003 5 C px + 16 0.402242 2 C px 25 0.402229 3 C px + 3 -0.254053 1 N px 12 -0.124502 2 C px + + Vector 47 Occ=0.000000D+00 E= 6.385880D-01 + MO Center= -4.3D-07, 8.9D-05, 7.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.014404 4 C s 42 -1.014455 5 C s + 18 0.734008 2 C pz 27 -0.734129 3 C pz + 8 -0.614438 1 N py 14 -0.534487 2 C pz + 23 0.534526 3 C pz 49 0.430424 6 C py + 11 -0.344619 2 C s 13 -0.345524 2 C py + + Vector 48 Occ=0.000000D+00 E= 7.663824D-01 + MO Center= -2.8D-06, -1.5D-05, -1.1D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 3.448822 6 C pz 35 -2.784572 4 C py + 44 2.784574 5 C py 33 -2.461147 4 C s + 42 -2.461115 5 C s 51 2.028619 6 C s + 36 -1.995823 4 C pz 45 -1.995771 5 C pz + 64 1.791015 11 H s 15 1.771738 2 C s + + Vector 49 Occ=0.000000D+00 E= 7.887174D-01 + MO Center= 4.6D-07, 2.3D-05, 9.8D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.727872 4 C py 44 -1.727930 5 C py + 17 1.630845 2 C py 26 1.630848 3 C py + 56 1.564222 7 H s 58 -1.564215 8 H s + 60 1.523641 9 H s 62 -1.523595 10 H s + 18 -1.375884 2 C pz 27 1.375905 3 C pz + + Vector 50 Occ=0.000000D+00 E= 7.954499D-01 + MO Center= 2.6D-06, 1.8D-06, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.647372 1 N px 3 -0.940238 1 N px + 16 -0.850050 2 C px 25 -0.850060 3 C px + 52 -0.509239 6 C px 34 0.493678 4 C px + 43 0.493678 5 C px 48 0.163705 6 C px + 12 0.158473 2 C px 21 0.158478 3 C px + + Vector 51 Occ=0.000000D+00 E= 8.179595D-01 + MO Center= 4.2D-07, 2.7D-05, -2.8D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.761842 11 H s 54 1.731228 6 C pz + 18 1.539216 2 C pz 27 1.539252 3 C pz + 56 -1.541727 7 H s 58 -1.541763 8 H s + 17 -1.270403 2 C py 26 1.270420 3 C py + 6 0.828387 1 N s 9 -0.799919 1 N pz + + Vector 52 Occ=0.000000D+00 E= 8.402900D-01 + MO Center= -2.9D-07, -7.1D-05, 1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.192084 2 C s 24 -2.192140 3 C s + 33 1.802320 4 C s 42 -1.802184 5 C s + 53 1.347182 6 C py 56 -1.219962 7 H s + 58 1.219910 8 H s 60 1.187963 9 H s + 62 -1.188019 10 H s 36 -1.157723 4 C pz + + Vector 53 Occ=0.000000D+00 E= 8.676595D-01 + MO Center= -5.4D-07, 6.3D-05, -6.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.446003 6 C s 33 1.749053 4 C s + 42 1.749112 5 C s 18 1.398382 2 C pz + 27 1.398420 3 C pz 35 -1.143442 4 C py + 44 1.143463 5 C py 64 -1.109449 11 H s + 60 -1.042129 9 H s 62 -1.042075 10 H s + + Vector 54 Occ=0.000000D+00 E= 9.207785D-01 + MO Center= -1.4D-07, 5.1D-04, -6.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.308070 6 C py 36 -2.497779 4 C pz + 45 2.498749 5 C pz 15 2.181364 2 C s + 24 -2.183416 3 C s 35 2.106638 4 C py + 44 2.107004 5 C py 33 1.714863 4 C s + 42 -1.714312 5 C s 18 -1.069030 2 C pz + + Vector 55 Occ=0.000000D+00 E= 9.255292D-01 + MO Center= -1.7D-07, -5.3D-04, 1.1D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.069577 2 C s 24 3.067983 3 C s + 51 -2.482123 6 C s 36 -1.465158 4 C pz + 45 -1.463389 5 C pz 11 -1.126346 2 C s + 20 -1.125847 3 C s 47 0.993945 6 C s + 33 -0.892542 4 C s 42 -0.893685 5 C s + + Vector 56 Occ=0.000000D+00 E= 9.745227D-01 + MO Center= -3.1D-07, -1.6D-03, 8.9D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.452003 2 C pz 27 -1.449231 3 C pz + 9 1.439044 1 N pz 15 1.387723 2 C s + 24 1.389931 3 C s 36 -1.152174 4 C pz + 45 -1.145589 5 C pz 6 1.058551 1 N s + 51 -1.008235 6 C s 33 -0.744523 4 C s + + Vector 57 Occ=0.000000D+00 E= 9.751887D-01 + MO Center= -4.1D-07, 1.6D-03, 6.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.780437 1 N py 17 2.554949 2 C py + 26 2.557660 3 C py 36 1.710808 4 C pz + 45 -1.715201 5 C pz 53 -1.604597 6 C py + 35 -0.834377 4 C py 44 -0.836604 5 C py + 27 -0.729011 3 C pz 18 0.723417 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.039091D+00 + MO Center= 2.1D-07, 4.6D-05, -3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.331392 4 C s 42 -4.331502 5 C s + 15 -3.184221 2 C s 24 3.184312 3 C s + 53 2.608668 6 C py 8 -1.686377 1 N py + 29 -1.065373 4 C s 38 1.065436 5 C s + 11 0.914314 2 C s 20 -0.914341 3 C s + + Vector 59 Occ=0.000000D+00 E= 1.103888D+00 + MO Center= 2.6D-06, -7.5D-06, -8.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.640199 2 C py 26 -1.640276 3 C py + 35 -1.298331 4 C py 44 1.298362 5 C py + 6 -1.253631 1 N s 47 1.054984 6 C s + 33 1.034706 4 C s 42 1.034612 5 C s + 51 -0.850686 6 C s 56 0.644840 7 H s + + Vector 60 Occ=0.000000D+00 E= 1.122264D+00 + MO Center= -7.7D-07, -3.3D-05, -6.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.776126 6 C s 33 -3.225254 4 C s + 42 -3.225018 5 C s 35 -1.245874 4 C py + 44 1.245815 5 C py 18 -1.170498 2 C pz + 27 -1.170506 3 C pz 17 1.082290 2 C py + 26 -1.082247 3 C py 29 0.904534 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.219842D+00 + MO Center= -1.8D-06, 2.8D-05, -1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.547661 1 N py 15 3.246423 2 C s + 24 -3.246383 3 C s 35 -2.467202 4 C py + 44 -2.467240 5 C py 17 1.924130 2 C py + 26 1.924092 3 C py 36 -1.064050 4 C pz + 45 1.064050 5 C pz 18 0.803937 2 C pz + + Vector 62 Occ=0.000000D+00 E= 1.393934D+00 + MO Center= -1.6D-06, 2.7D-05, -2.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.276822 6 C s 54 4.694219 6 C pz + 33 -3.761839 4 C s 42 -3.762065 5 C s + 35 -2.731173 4 C py 44 2.731279 5 C py + 6 2.712608 1 N s 36 -1.714858 4 C pz + 45 -1.715040 5 C pz 2 -1.255364 1 N s + + Vector 63 Occ=0.000000D+00 E= 1.427420D+00 + MO Center= -9.4D-07, -3.2D-05, 7.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.799366 2 C pz 27 -2.799317 3 C pz + 8 2.620472 1 N py 33 2.529066 4 C s + 42 -2.528509 5 C s 35 1.681178 4 C py + 44 1.680826 5 C py 36 1.554811 4 C pz + 45 -1.554557 5 C pz 17 -1.480583 2 C py + + Vector 64 Occ=0.000000D+00 E= 1.721292D+00 + MO Center= -9.6D-07, 6.8D-06, 2.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -9.204151 6 C s 6 8.432038 1 N s + 33 8.230245 4 C s 42 8.230127 5 C s + 15 -6.260561 2 C s 24 -6.260634 3 C s + 54 -5.779202 6 C pz 35 4.748601 4 C py + 44 -4.748647 5 C py 17 -3.673914 2 C py + center of mass -------------- - x = -0.00000028 y = 0.00000012 z = 0.00792985 + x = -0.00000048 y = -0.00000005 z = 0.00792967 moments of inertia (a.u.) ------------------ - 620.060830112578 0.000002346870 0.000011548474 - 0.000002346870 299.693762541924 0.000808883063 - 0.000011548474 0.000808883063 320.367067570748 - + 620.060662270773 0.000028119948 -0.000018261296 + 0.000028119948 299.693706955950 0.000793185234 + -0.000018261296 0.000793185234 320.366955314865 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -21.000000 42.000000 - - 1 1 0 0 -0.000002 0.000004 0.000004 -0.000010 - 1 0 1 0 -0.000007 -0.000006 -0.000006 0.000005 - 1 0 0 1 -0.771153 0.444246 0.444246 -1.659645 - - 2 2 0 0 -27.823841 -13.911920 -13.911920 0.000000 - 2 1 1 0 -0.000001 0.000000 0.000000 -0.000001 - 2 1 0 1 -0.000006 0.000000 0.000000 -0.000005 - 2 0 2 0 -21.317608 -106.898590 -106.898590 192.479571 - 2 0 1 1 -0.000069 0.000190 0.000190 -0.000449 - 2 0 0 2 -26.448415 -99.688266 -99.688266 172.928117 - + 0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000 + + 1 1 0 0 0.000001 0.000009 0.000009 -0.000017 + 1 0 1 0 -0.000007 -0.000003 -0.000003 -0.000002 + 1 0 0 1 -0.771153 0.444249 0.444249 -1.659652 + + 2 2 0 0 -27.823839 -13.911919 -13.911919 0.000000 + 2 1 1 0 -0.000003 0.000005 0.000005 -0.000013 + 2 1 0 1 0.000001 -0.000004 -0.000004 0.000008 + 2 0 2 0 -21.317611 -106.898556 -106.898556 192.479501 + 2 0 1 1 -0.000069 0.000186 0.000186 -0.000440 + 2 0 0 2 -26.448414 -99.688251 -99.688251 172.928087 + NWChem TDDFT Module ------------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + General Information ------------------- - No. of orbitals : 128 - Alpha orbitals : 64 - Beta orbitals : 64 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 64 + No. of orbitals : 128 + Alpha orbitals : 64 + Beta orbitals : 64 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 64 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 42 - Alpha electrons : 21 - Beta electrons : 21 - No. of roots : 2 - Max subspacesize : 4400 - Max iterations : 100 - Target root : 1 + No. of electrons : 42 + Alpha electrons : 21 + Beta electrons : 21 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 Target symmetry : a Symmetry restriction : off Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104853504 doubles - Available MA space size is 26205236 doubles + Available GA space size is 5033160704 doubles + Available MA space size is 26205244 doubles Length of a trial vector is 903 Estimated peak GA usage is 15978332 doubles Estimated peak MA usage is 3000 doubles - + 2 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -6147,63 +9279,78 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 2 0 0.57E-01 0.10+100 5.3 - 2 4 0 0.10E-01 0.21E-02 5.3 - 3 8 0 0.23E-02 0.79E-04 8.3 - 4 12 0 0.67E-03 0.27E-05 8.3 - 5 16 1 0.26E-03 0.11E-06 8.4 - 6 18 2 0.89E-04 0.14E-07 5.4 + 1 2 0 0.57E-01 0.10+100 0.6 + 2 4 0 0.10E-01 0.21E-02 0.3 + 3 8 0 0.23E-02 0.79E-04 0.5 + 4 12 0 0.67E-03 0.27E-05 0.4 + 5 16 1 0.27E-03 0.10E-06 0.4 + 6 18 2 0.91E-04 0.16E-07 0.5 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -245.968059060896 a.u. - + + Ground state a -245.968059278811 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.106939531 a.u. 2.9100 eV + Root 1 singlet a 0.106939751 a.u. 2.9100 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00001 Y -0.00002 Z 0.00001 - Transition Moments XX 0.00000 XY -0.17714 XZ 0.00002 - Transition Moments YY -0.00001 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - + Transition Moments X 0.00001 Y 0.00002 Z 0.00001 + Transition Moments XX -0.00000 XY -0.17715 XZ 0.00002 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000002 + Magnetic Dipole 0.0000000087 + Total Oscillator Strength 0.0000000090 + Occ. 21 a --- Virt. 22 a 0.99991 X ---------------------------------------------------------------------------- - Root 2 singlet a 0.133073139 a.u. 3.6211 eV + Root 2 singlet a 0.133073106 a.u. 3.6211 eV ---------------------------------------------------------------------------- - Transition Moments X 0.14961 Y 0.00004 Z -0.00005 - Transition Moments XX 0.00001 XY 0.00007 XZ 0.62526 - Transition Moments YY 0.00001 YZ -0.00001 ZZ 0.00003 - Dipole Oscillator Strength 0.00199 - + Transition Moments X 0.14962 Y -0.00000 Z -0.00003 + Transition Moments XX 0.00001 XY 0.00003 XZ 0.62523 + Transition Moments YY 0.00001 YZ -0.00000 ZZ 0.00002 + Dipole Oscillator Strength 0.0019859650 + Electric Quadrupole 0.0000000049 + Magnetic Dipole 0.0000006887 + Total Oscillator Strength 0.0019866587 + Occ. 21 a --- Virt. 23 a -0.99870 X - Occ. 21 a --- Virt. 25 a 0.06610 X - + Occ. 21 a --- Virt. 25 a 0.06609 X + Target root = 1 Target symmetry = a - Ground state energy = -245.968059060896 - Excitation energy = 0.106939530854 - Excited state energy = -245.861119530042 - - fn_civecs: ./tddftgrad_pyridine_opt.civecs_singlet - - CI vectors are stored in ./tddftgrad_pyridine_opt.civecs_ - + Ground state energy = -245.968059278811 + Excitation energy = 0.106939750741 + Excited state energy = -245.861119528071 + + stored tddft:energy -245.861119528071 + fn_civecs: + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + + CI vectors are stored in /dev/shm/tddftgrad_pyridine_opt. + + NWChem TDDFT Gradient Module ---------------------------- - - - ./tddftgrad_pyridine_opt.civecs_singlet + + + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 895.3s wall: 1084.5s - -TDDFT Energy Check( 1) = 0.10693953062012 + Singlet roots 1 + + Start at time cpu: 70.8s wall: 62.4s + + nroot: 1 +TDDFT Energy Check( 1) = 0.10693975053824 Iterative solution of linear equations @@ -6212,22 +9359,40 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 1111.6 + Start time 63.6 iter nsub residual time ---- ------ -------- --------- - 1 1 9.14D-01 1116.5 - 2 2 6.26D-02 1121.6 - 3 3 1.94D-02 1126.2 - 4 4 5.42D-03 1130.8 - 5 5 1.18D-03 1135.5 - 6 6 2.98D-04 1140.4 - 7 7 3.67D-05 1144.9 - Dipole Moment X 0.00001 Y 0.00000 Z 1.86872 - + 1 1 9.14D-01 63.8 + 2 2 6.26D-02 64.0 + 3 3 1.94D-02 64.1 + 4 4 5.42D-03 64.3 + 5 5 1.18D-03 64.5 + 6 6 2.98D-04 64.6 + 7 7 3.67D-05 64.8 + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 0.000000 + 1 0 1 0 0.000002 + 1 0 0 1 0.209073 + + 2 2 0 0 -29.098209 + 2 1 1 0 -0.000008 + 2 1 0 1 -0.000003 + 2 0 2 0 -22.031386 + 2 0 1 1 0.000092 + 2 0 0 2 -22.950396 + + No. of electrons (tr(P*S)): 0.4200000E+02 - + Root 1 @@ -6236,23 +9401,24 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 N 0.000000 0.000002 2.408844 0.000000 0.000000 0.000132 - 2 C 0.000000 -2.288683 1.418779 0.000000 -0.000915 -0.000087 - 3 C -0.000001 2.288667 1.418773 0.000000 0.000913 -0.000086 - 4 C -0.000001 -2.318785 -1.338594 0.000000 0.000051 0.000230 - 5 C -0.000001 2.318803 -1.338601 0.000000 -0.000047 0.000230 - 6 C 0.000001 -0.000004 -2.585656 0.000000 -0.000003 -0.001110 - 7 H 0.000001 -3.930577 2.657402 0.000000 0.000105 0.000174 - 8 H 0.000001 3.930564 2.657396 0.000000 -0.000105 0.000174 - 9 H -0.000001 4.135388 -2.311519 0.000000 0.000209 0.000005 - 10 H -0.000001 -4.135371 -2.311515 0.000000 -0.000209 0.000005 - 11 H 0.000002 -0.000004 -4.661515 0.000000 0.000000 0.000332 - - TDDFT Gradient time cpu: 97.4s wall: 120.8s + 1 N -0.000001 0.000002 2.408844 0.000000 0.000000 0.000133 + 2 C -0.000000 -2.288683 1.418777 -0.000000 -0.000916 -0.000088 + 3 C -0.000000 2.288667 1.418772 -0.000000 0.000914 -0.000087 + 4 C -0.000001 -2.318784 -1.338594 0.000000 0.000051 0.000231 + 5 C -0.000001 2.318802 -1.338600 0.000000 -0.000047 0.000231 + 6 C -0.000000 -0.000004 -2.585657 -0.000000 -0.000003 -0.001110 + 7 H -0.000000 -3.930575 2.657402 0.000000 0.000106 0.000174 + 8 H 0.000001 3.930562 2.657396 -0.000000 -0.000105 0.000174 + 9 H 0.000001 4.135388 -2.311518 -0.000000 0.000209 0.000005 + 10 H 0.000001 -4.135371 -2.311515 0.000000 -0.000209 0.000005 + 11 H -0.000000 -0.000004 -4.661516 0.000000 0.000000 0.000332 + + TDDFT Gradient time cpu: 6.2s wall: 4.9s + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -245.86111953 -1.2D-05 0.00058 0.00018 0.00370 0.01138 1205.3 +@ 4 -245.86111953 -1.2D-05 0.00058 0.00018 0.00370 0.01138 67.3 ok @@ -6261,7 +9427,7 @@ Iterative solution of linear equations -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31958 0.00051 @@ -6275,51 +9441,59 @@ Iterative solution of linear equations 9 Stretch 5 6 1.39326 0.00058 10 Stretch 5 9 1.09048 0.00018 11 Stretch 6 11 1.09850 -0.00033 - 12 Bend 1 2 4 114.01836 -0.00010 - 13 Bend 1 2 7 119.57669 -0.00006 - 14 Bend 1 3 5 114.01936 -0.00010 - 15 Bend 1 3 8 119.57644 -0.00006 - 16 Bend 2 1 3 133.21393 0.00016 - 17 Bend 2 4 6 117.64631 0.00007 - 18 Bend 2 4 10 118.79792 -0.00009 - 19 Bend 3 5 6 117.64521 0.00007 - 20 Bend 3 5 9 118.79858 -0.00009 - 21 Bend 4 2 7 126.40495 0.00016 - 22 Bend 4 6 5 123.45683 -0.00009 - 23 Bend 4 6 11 118.27177 0.00005 - 24 Bend 5 3 8 126.40420 0.00016 - 25 Bend 5 6 11 118.27140 0.00005 - 26 Bend 6 4 10 123.55576 0.00002 - 27 Bend 6 5 9 123.55621 0.00002 - 28 Torsion 1 2 4 6 0.00007 0.00000 - 29 Torsion 1 2 4 10 180.00000 0.00000 + 12 Bend 1 2 4 114.01838 -0.00010 + 13 Bend 1 2 7 119.57659 -0.00006 + 14 Bend 1 3 5 114.01938 -0.00010 + 15 Bend 1 3 8 119.57636 -0.00006 + 16 Bend 2 1 3 133.21386 0.00016 + 17 Bend 2 4 6 117.64635 0.00007 + 18 Bend 2 4 10 118.79791 -0.00009 + 19 Bend 3 5 6 117.64526 0.00007 + 20 Bend 3 5 9 118.79855 -0.00009 + 21 Bend 4 2 7 126.40503 0.00016 + 22 Bend 4 6 5 123.45677 -0.00009 + 23 Bend 4 6 11 118.27180 0.00005 + 24 Bend 5 3 8 126.40426 0.00016 + 25 Bend 5 6 11 118.27143 0.00005 + 26 Bend 6 4 10 123.55574 0.00002 + 27 Bend 6 5 9 123.55619 0.00002 + 28 Torsion 1 2 4 6 0.00000 -0.00000 + 29 Torsion 1 2 4 10 179.99994 -0.00000 30 Torsion 1 3 5 6 0.00000 0.00000 - 31 Torsion 1 3 5 9 -180.00000 0.00000 - 32 Torsion 2 1 3 5 -0.00006 0.00000 - 33 Torsion 2 1 3 8 -180.00000 0.00000 - 34 Torsion 2 4 6 5 -0.00012 0.00000 - 35 Torsion 2 4 6 11 180.00000 0.00000 + 31 Torsion 1 3 5 9 -179.99994 0.00000 + 32 Torsion 2 1 3 5 0.00000 -0.00000 + 33 Torsion 2 1 3 8 -179.99993 -0.00000 + 34 Torsion 2 4 6 5 0.00000 0.00000 + 35 Torsion 2 4 6 11 180.00000 -0.00000 36 Torsion 3 1 2 4 0.00000 0.00000 - 37 Torsion 3 1 2 7 -180.00000 0.00000 - 38 Torsion 3 5 6 4 0.00009 0.00000 - 39 Torsion 3 5 6 11 -180.00000 0.00000 - 40 Torsion 4 6 5 9 -179.99993 0.00000 - 41 Torsion 5 6 4 10 180.00000 0.00000 - 42 Torsion 6 4 2 7 -179.99991 0.00000 - 43 Torsion 6 5 3 8 179.99989 0.00000 - 44 Torsion 7 2 4 10 0.00000 0.00000 - 45 Torsion 8 3 5 9 -0.00009 0.00000 - 46 Torsion 9 5 6 11 0.00000 0.00000 + 37 Torsion 3 1 2 7 180.00000 0.00000 + 38 Torsion 3 5 6 4 0.00005 -0.00000 + 39 Torsion 3 5 6 11 -180.00000 -0.00000 + 40 Torsion 4 6 5 9 179.99994 -0.00000 + 41 Torsion 5 6 4 10 -180.00000 0.00000 + 42 Torsion 6 4 2 7 180.00000 0.00000 + 43 Torsion 6 5 3 8 179.99992 0.00000 + 44 Torsion 7 2 4 10 -0.00009 -0.00000 + 45 Torsion 8 3 5 9 0.00000 -0.00000 + 46 Torsion 9 5 6 11 -0.00008 0.00000 47 Torsion 10 4 6 11 0.00006 0.00000 - - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -6332,7 +9506,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6348,15 +9522,15 @@ Iterative solution of linear equations This is a Direct SCF calculation. AO basis - number of functions: 64 number of shells: 40 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -6370,13 +9544,13 @@ Iterative solution of linear equations Grid pruning is: on Number of quadrature shells: 910 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -6385,78 +9559,121 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 500 iters 500 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : TDDFT/LDA geometry optimization of Pyridine with 6-31G - Time after variat. SCF: 992.8 - Time prior to 1st pass: 992.8 + Time after variat. SCF: 67.4 + Time prior to 1st pass: 67.4 - Grid_pts file = ./tddftgrad_pyridine_opt.gridpts.0 + Grid_pts file = /dev/shm/tddftgrad_pyridine_opt.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 120 Max. recs in file = 90544 + Max. records in memory = 4 Max. recs in file = 5277345 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.62 11623066 + Heap Space remaining (MW): 6.76 6757158 Stack Space remaining (MW): 13.11 13106548 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -245.9682159336 -4.50D+02 1.01D-04 6.98D-06 995.8 - d= 0,ls=0.0,diis 2 -245.9682166373 -7.04D-07 4.26D-05 4.36D-06 998.1 - d= 0,ls=0.0,diis 3 -245.9682167182 -8.09D-08 2.56D-05 3.48D-06 1000.3 - d= 0,ls=0.0,diis 4 -245.9682171073 -3.89D-07 5.87D-06 1.20D-07 1002.6 + d= 0,ls=0.0,diis 1 -245.9682159693 -4.50D+02 1.01D-04 6.98D-06 67.5 + d= 0,ls=0.0,diis 2 -245.9682166731 -7.04D-07 4.26D-05 4.37D-06 67.5 + d= 0,ls=0.0,diis 3 -245.9682167544 -8.13D-08 2.57D-05 3.48D-06 67.6 + d= 0,ls=0.0,diis 4 -245.9682171437 -3.89D-07 5.87D-06 1.20D-07 67.6 - Total DFT energy = -245.968217107293 - One electron energy = -738.091193184072 - Coulomb energy = 321.358136735877 - Exchange-Corr. energy = -33.559748891370 - Nuclear repulsion energy = 204.324588232273 + Total DFT energy = -245.968217143726 + One electron energy = -738.091199981592 + Coulomb energy = 321.358140417880 + Exchange-Corr. energy = -33.559748992022 + Nuclear repulsion energy = 204.324591412008 - Numeric. integr. density = 41.999999982611 - - Total iterative time = 9.8s + Numeric. integr. density = 41.999999981890 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 6 Occ=2.000000D+00 E=-9.800623D+00 - MO Center= -3.3D-07, -4.0D-02, -7.2D-01, r^2= 1.5D+00 + + Vector 1 Occ=2.000000D+00 E=-1.385090D+01 + MO Center= -3.4D-07, 2.2D-06, 1.3D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.710629 4 C s 37 0.687425 5 C s - + 1 0.994480 1 N s 6 -0.045864 1 N s + 2 0.040871 1 N s + + Vector 2 Occ=2.000000D+00 E=-9.825028D+00 + MO Center= -8.5D-08, -4.1D-02, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.714723 2 C s 19 -0.690894 3 C s + 11 0.031647 2 C s 20 -0.030652 3 C s + + Vector 3 Occ=2.000000D+00 E=-9.824987D+00 + MO Center= -8.3D-08, 4.1D-02, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.714547 3 C s 10 0.690712 2 C s + 20 0.029856 3 C s 11 0.028800 2 C s + + Vector 4 Occ=2.000000D+00 E=-9.802111D+00 + MO Center= -1.2D-07, 6.6D-07, -1.4D+00, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.988625 6 C s 28 0.073305 4 C s + 37 0.073318 5 C s 47 0.043734 6 C s + 51 -0.039820 6 C s + + Vector 5 Occ=2.000000D+00 E=-9.800640D+00 + MO Center= -6.5D-07, 3.9D-02, -7.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.714083 5 C s 28 0.691618 4 C s + 38 -0.031882 5 C s 29 0.030870 4 C s + 42 0.027064 5 C s 33 -0.025917 4 C s + + Vector 6 Occ=2.000000D+00 E=-9.800623D+00 + MO Center= -6.3D-07, -3.9D-02, -7.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.710327 4 C s 37 0.687738 5 C s + 46 -0.103890 6 C s 33 -0.036125 4 C s + 42 -0.035274 5 C s 29 0.032001 4 C s + 38 0.030992 5 C s 51 0.030142 6 C s + Vector 7 Occ=2.000000D+00 E=-8.662995D-01 - MO Center= -3.2D-07, 8.3D-06, 7.5D-01, r^2= 1.2D+00 + MO Center= -2.6D-07, 8.3D-06, 7.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.371701 1 N s 2 0.323555 1 N s 11 0.186812 2 C s 20 0.186816 3 C s - 1 -0.164441 1 N s - + 1 -0.164441 1 N s 5 -0.124708 1 N pz + 13 0.117642 2 C py 22 -0.117645 3 C py + 10 -0.096324 2 C s 19 -0.096327 3 C s + Vector 8 Occ=2.000000D+00 E=-7.214774D-01 - MO Center= -2.8D-08, -2.6D-05, -7.3D-01, r^2= 2.0D+00 + MO Center= -2.5D-07, -2.6D-05, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.298437 6 C s 51 0.225853 6 C s 6 -0.200471 1 N s 29 0.200242 4 C s 38 0.200229 5 C s 2 -0.175516 1 N s - 46 -0.156502 6 C s - + 46 -0.156502 6 C s 33 0.133005 4 C s + 42 0.132996 5 C s 28 -0.105205 4 C s + Vector 9 Occ=2.000000D+00 E=-6.930256D-01 MO Center= -1.8D-07, 1.3D-05, 2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -6464,121 +9681,139 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G 11 0.249322 2 C s 20 -0.249318 3 C s 4 -0.211841 1 N py 15 0.189821 2 C s 24 -0.189821 3 C s 29 0.187312 4 C s - 38 -0.187323 5 C s - + 38 -0.187323 5 C s 33 0.136588 4 C s + 42 -0.136593 5 C s 10 -0.124856 2 C s + Vector 10 Occ=2.000000D+00 E=-5.815933D-01 - MO Center= -1.4D-07, 1.7D-05, -1.0D-01, r^2= 3.3D+00 + MO Center= -2.6D-07, 1.7D-05, -1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.264298 1 N py 29 0.211222 4 C s 38 -0.211233 5 C s 49 -0.207662 6 C py 33 0.179333 4 C s 42 -0.179342 5 C s - - Vector 11 Occ=2.000000D+00 E=-5.502628D-01 - MO Center= -6.3D-08, -1.8D-05, -2.3D-01, r^2= 3.6D+00 + 11 -0.144977 2 C s 14 -0.144251 2 C pz + 20 0.144963 3 C s 23 0.144262 3 C pz + + Vector 11 Occ=2.000000D+00 E=-5.502629D-01 + MO Center= -1.8D-07, -1.8D-05, -2.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.206542 6 C s 6 0.177090 1 N s 51 0.165383 6 C s 2 0.152057 1 N s - + 15 -0.147321 2 C s 24 -0.147332 3 C s + 13 0.146482 2 C py 22 -0.146476 3 C py + 11 -0.140749 2 C s 20 -0.140761 3 C s + Vector 12 Occ=2.000000D+00 E=-4.772667D-01 - MO Center= 1.2D-07, -2.3D-05, -1.6D-01, r^2= 4.1D+00 + MO Center= 1.5D-07, -2.3D-05, -1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.247118 6 C pz 14 -0.177035 2 C pz - 23 -0.177036 3 C pz - + 23 -0.177036 3 C pz 63 -0.148462 11 H s + 13 0.133997 2 C py 22 -0.133989 3 C py + 5 -0.127087 1 N pz 55 -0.122251 7 H s + 57 -0.122245 8 H s 31 0.121605 4 C py + Vector 13 Occ=2.000000D+00 E=-4.370168D-01 - MO Center= -1.2D-07, 8.9D-06, 1.3D-01, r^2= 3.1D+00 + MO Center= -1.7D-07, 8.8D-06, 1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.291349 1 N py 49 0.259885 6 C py 13 -0.257622 2 C py 22 -0.257625 3 C py 32 0.172879 4 C pz 41 -0.172876 5 C pz 31 -0.161425 4 C py 40 -0.161429 5 C py - + 14 -0.121253 2 C pz 23 0.121247 3 C pz + Vector 14 Occ=2.000000D+00 E=-4.260219D-01 - MO Center= -6.1D-08, 1.5D-05, -2.9D-01, r^2= 4.8D+00 + MO Center= -1.4D-07, 1.5D-05, -2.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.223227 4 C py 40 -0.223233 5 C py 6 -0.177690 1 N s 59 -0.177361 9 H s - 61 -0.177353 10 H s - + 61 -0.177353 10 H s 51 0.146924 6 C s + 13 -0.140149 2 C py 22 0.140141 3 C py + 55 0.131184 7 H s 57 0.131175 8 H s + Vector 15 Occ=2.000000D+00 E=-3.902470D-01 - MO Center= -9.5D-08, -4.0D-07, 1.9D-01, r^2= 3.8D+00 + MO Center= -1.5D-07, -4.0D-07, 1.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.268737 2 C pz 23 -0.268742 3 C pz 32 -0.248304 4 C pz 41 0.248297 5 C pz - 13 -0.155471 2 C py 22 -0.155481 3 C py - + 13 -0.155471 2 C py 22 -0.155482 3 C py + 55 0.145371 7 H s 57 -0.145380 8 H s + 56 0.126192 7 H s 58 -0.126199 8 H s + Vector 16 Occ=2.000000D+00 E=-3.624643D-01 - MO Center= -2.7D-07, 3.1D-06, 3.9D-01, r^2= 2.5D+00 + MO Center= -3.8D-07, 3.1D-06, 3.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.330105 1 N px 12 0.244450 2 C px 21 0.244453 3 C px 7 0.194664 1 N px 30 0.176027 4 C px 39 0.176025 5 C px - 48 0.170688 6 C px - + 48 0.170688 6 C px 16 0.133834 2 C px + 25 0.133835 3 C px 34 0.099122 4 C px + Vector 17 Occ=2.000000D+00 E=-3.477825D-01 - MO Center= 1.9D-08, 4.4D-05, -9.1D-01, r^2= 3.2D+00 + MO Center= -5.1D-08, 4.3D-05, -9.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.371606 6 C pz 63 -0.248046 11 H s 64 -0.243616 11 H s 14 0.191362 2 C pz 23 0.191363 3 C pz 32 -0.188869 4 C pz 41 -0.188873 5 C pz 5 0.170535 1 N pz - - Vector 18 Occ=2.000000D+00 E=-3.431379D-01 - MO Center= -3.3D-08, -4.2D-05, -4.1D-01, r^2= 4.1D+00 + 54 0.118288 6 C pz 33 0.112133 4 C s + + Vector 18 Occ=2.000000D+00 E=-3.431378D-01 + MO Center= -1.5D-07, -4.2D-05, -4.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -0.295641 6 C py 31 0.293483 4 C py - 40 0.293523 5 C py 4 0.200178 1 N py + 40 0.293522 5 C py 4 0.200178 1 N py 13 -0.179781 2 C py 22 -0.179807 3 C py 59 0.174403 9 H s 60 0.173679 9 H s 61 -0.174443 10 H s 62 -0.173706 10 H s - + Vector 19 Occ=2.000000D+00 E=-2.651295D-01 - MO Center= -3.9D-07, -1.3D-05, -3.6D-01, r^2= 2.6D+00 + MO Center= -3.5D-07, -1.3D-05, -3.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.373192 6 C px 3 -0.324881 1 N px 52 0.245773 6 C px 30 0.221712 4 C px - 39 0.221694 5 C px 7 -0.217103 1 N px - + 39 0.221694 5 C px 7 -0.217104 1 N px + 34 0.146574 4 C px 43 0.146562 5 C px + 12 -0.123259 2 C px 21 -0.123278 3 C px + Vector 20 Occ=2.000000D+00 E=-2.395153D-01 - MO Center= -3.4D-07, 9.4D-06, 5.1D-02, r^2= 3.0D+00 + MO Center= -6.5D-07, 9.4D-06, 5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.313661 2 C px 21 -0.313651 3 C px 30 0.291750 4 C px 39 -0.291764 5 C px 16 0.213564 2 C px 25 -0.213557 3 C px 34 0.210345 4 C px 43 -0.210355 5 C px - - Vector 21 Occ=2.000000D+00 E=-1.680792D-01 - MO Center= -3.7D-07, 1.0D-05, 1.2D+00, r^2= 2.1D+00 + + Vector 21 Occ=2.000000D+00 E=-1.680793D-01 + MO Center= -2.2D-07, 1.0D-05, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.540723 1 N pz 9 0.418596 1 N pz 32 0.180638 4 C pz 41 0.180641 5 C pz - 51 0.175634 6 C s 33 0.166130 4 C s + 51 0.175633 6 C s 33 0.166130 4 C s 42 0.166139 5 C s 56 -0.161348 7 H s 58 -0.161355 8 H s 36 0.155794 4 C pz - - Vector 22 Occ=0.000000D+00 E=-6.237050D-02 - MO Center= -5.5D-07, -1.0D-05, -1.1D-02, r^2= 3.3D+00 + + Vector 22 Occ=0.000000D+00 E=-6.237047D-02 + MO Center= 1.1D-07, -1.0D-05, -1.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -0.392416 4 C px 43 0.392465 5 C px 16 0.373510 2 C px 25 -0.373458 3 C px 12 0.337685 2 C px 21 -0.337639 3 C px - 30 -0.337610 4 C px 39 0.337649 5 C px - - Vector 23 Occ=0.000000D+00 E=-4.678699D-02 - MO Center= -6.7D-07, 9.6D-06, -6.4D-02, r^2= 3.1D+00 + 30 -0.337611 4 C px 39 0.337649 5 C px + + Vector 23 Occ=0.000000D+00 E=-4.678700D-02 + MO Center= 1.0D-07, 9.6D-06, -6.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.483500 6 C px 7 0.426429 1 N px @@ -6586,19 +9821,19 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G 34 -0.248396 4 C px 43 -0.248311 5 C px 16 -0.244036 2 C px 25 -0.244118 3 C px 12 -0.214380 2 C px 21 -0.214450 3 C px - - Vector 24 Occ=0.000000D+00 E= 6.599187D-02 - MO Center= 6.5D-07, -3.2D-05, -1.3D+00, r^2= 6.6D+00 + + Vector 24 Occ=0.000000D+00 E= 6.599186D-02 + MO Center= 4.7D-07, -3.1D-05, -1.3D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.149754 11 H s 60 0.867867 9 H s 62 0.867884 10 H s 51 -0.643646 6 C s - 33 -0.608458 4 C s 42 -0.608466 5 C s + 33 -0.608457 4 C s 42 -0.608466 5 C s 54 0.530878 6 C pz 56 0.507293 7 H s 58 0.507275 8 H s 15 -0.407238 2 C s - - Vector 25 Occ=0.000000D+00 E= 8.592868D-02 - MO Center= -4.0D-07, 4.2D-06, -3.4D-02, r^2= 3.3D+00 + + Vector 25 Occ=0.000000D+00 E= 8.592870D-02 + MO Center= -2.8D-06, 4.2D-06, -3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -0.504254 6 C px 34 0.484291 4 C px @@ -6606,217 +9841,475 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G 25 -0.457585 3 C px 7 0.433607 1 N px 3 0.329779 1 N px 48 -0.316700 6 C px 12 -0.306619 2 C px 21 -0.306622 3 C px - + Vector 26 Occ=0.000000D+00 E= 1.086507D-01 - MO Center= 1.6D-07, 5.0D-05, 7.2D-02, r^2= 8.9D+00 + MO Center= 3.1D-07, 5.0D-05, 7.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.060702 9 H s 62 1.060649 10 H s - 56 1.012246 7 H s 58 -1.012235 8 H s + 60 -1.060701 9 H s 62 1.060650 10 H s + 56 1.012245 7 H s 58 -1.012235 8 H s 33 -0.747396 4 C s 42 0.747428 5 C s 15 -0.737229 2 C s 24 0.737232 3 C s - 35 0.437965 4 C py 44 0.437989 5 C py - + 35 0.437966 4 C py 44 0.437988 5 C py + Vector 27 Occ=0.000000D+00 E= 1.188850D-01 - MO Center= 1.6D-06, -6.4D-05, 6.2D-01, r^2= 8.2D+00 + MO Center= 1.1D-07, -6.5D-05, 6.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.371558 6 C s 56 1.277113 7 H s - 58 1.277073 8 H s 15 -1.092853 2 C s - 24 -1.092801 3 C s 64 -0.839459 11 H s - 6 0.508566 1 N s 18 -0.480918 2 C pz + 58 1.277072 8 H s 15 -1.092853 2 C s + 24 -1.092801 3 C s 64 -0.839460 11 H s + 6 0.508567 1 N s 18 -0.480918 2 C pz 27 -0.480911 3 C pz 35 -0.447256 4 C py - + Vector 28 Occ=0.000000D+00 E= 1.358892D-01 - MO Center= 3.1D-07, -9.6D-06, -3.0D-04, r^2= 8.4D+00 + MO Center= 4.4D-07, -2.8D-05, -3.0D-04, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.445182 4 C s 42 -1.445136 5 C s - 60 1.018959 9 H s 62 -1.018991 10 H s - 15 -1.008802 2 C s 24 1.008860 3 C s - 56 0.955237 7 H s 58 -0.955262 8 H s - 17 0.558360 2 C py 26 0.558340 3 C py - + 33 1.445185 4 C s 42 -1.445132 5 C s + 60 1.018952 9 H s 62 -1.018998 10 H s + 15 -1.008800 2 C s 24 1.008862 3 C s + 56 0.955241 7 H s 58 -0.955259 8 H s + 17 0.558364 2 C py 26 0.558336 3 C py + Vector 29 Occ=0.000000D+00 E= 1.378389D-01 - MO Center= 8.4D-07, 4.4D-05, -1.3D+00, r^2= 6.9D+00 + MO Center= 2.0D-06, 6.2D-05, -1.3D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.325333 11 H s 60 -1.174383 9 H s - 62 -1.174370 10 H s 51 -1.159032 6 C s - 6 -0.964040 1 N s 54 0.786069 6 C pz - 33 0.719475 4 C s 42 0.719506 5 C s - 17 0.669070 2 C py 26 -0.669092 3 C py - + 64 1.325333 11 H s 60 -1.174389 9 H s + 62 -1.174364 10 H s 51 -1.159032 6 C s + 6 -0.964039 1 N s 54 0.786069 6 C pz + 33 0.719466 4 C s 42 0.719514 5 C s + 17 0.669067 2 C py 26 -0.669095 3 C py + Vector 30 Occ=0.000000D+00 E= 2.052533D-01 - MO Center= 5.3D-07, -5.1D-05, 1.8D-01, r^2= 5.3D+00 + MO Center= 4.2D-08, -5.1D-05, 1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.477568 1 N s 54 1.205067 6 C pz - 17 -1.114067 2 C py 26 1.114048 3 C py + 17 -1.114066 2 C py 26 1.114048 3 C py 64 1.109181 11 H s 9 -0.643265 1 N pz - 15 -0.626287 2 C s 24 -0.626243 3 C s - 33 -0.587251 4 C s 42 -0.587226 5 C s - + 15 -0.626286 2 C s 24 -0.626243 3 C s + 33 -0.587252 4 C s 42 -0.587226 5 C s + Vector 31 Occ=0.000000D+00 E= 2.305404D-01 - MO Center= -1.4D-08, -6.1D-05, -2.0D-01, r^2= 5.5D+00 + MO Center= -3.0D-07, -6.0D-05, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.943818 4 C s 42 -1.943781 5 C s + 33 1.943819 4 C s 42 -1.943782 5 C s 18 1.432879 2 C pz 27 -1.432753 3 C pz - 53 1.283198 6 C py 35 0.906508 4 C py - 44 0.906705 5 C py 56 -0.866290 7 H s + 53 1.283199 6 C py 35 0.906509 4 C py + 44 0.906704 5 C py 56 -0.866290 7 H s 58 0.866238 8 H s 36 0.690267 4 C pz - + Vector 32 Occ=0.000000D+00 E= 2.533353D-01 - MO Center= -2.8D-07, 2.0D-04, -5.1D-01, r^2= 4.4D+00 + MO Center= -3.9D-07, 2.0D-04, -5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.438768 6 C s 36 1.264019 4 C pz - 45 1.264350 5 C pz 18 1.083888 2 C pz + 51 2.438769 6 C s 36 1.264020 4 C pz + 45 1.264350 5 C pz 18 1.083889 2 C pz 27 1.084136 3 C pz 35 -1.031704 4 C py - 44 1.031577 5 C py 15 -0.939610 2 C s + 44 1.031578 5 C py 15 -0.939611 2 C s 24 -0.940021 3 C s 54 0.735927 6 C pz - + Vector 33 Occ=0.000000D+00 E= 2.848308D-01 - MO Center= -2.3D-07, -7.8D-05, 2.8D-02, r^2= 4.7D+00 + MO Center= -5.4D-07, -7.7D-05, 2.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.412545 2 C s 24 -2.412450 3 C s 8 1.610334 1 N py 36 -1.385736 4 C pz - 45 1.385477 5 C pz 17 1.227143 2 C py - 26 1.227234 3 C py 53 1.143298 6 C py - 60 0.349939 9 H s 62 -0.349875 10 H s - + 45 1.385478 5 C pz 17 1.227143 2 C py + 26 1.227234 3 C py 53 1.143297 6 C py + 60 0.349939 9 H s 62 -0.349876 10 H s + Vector 34 Occ=0.000000D+00 E= 3.999714D-01 - MO Center= -3.6D-07, 1.5D-04, -2.4D-01, r^2= 5.6D+00 + MO Center= -6.9D-08, 1.5D-04, -2.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 3.413931 6 C py 36 -1.612765 4 C pz - 18 -1.603123 2 C pz 45 1.610968 5 C pz - 27 1.601101 3 C pz 35 1.556080 4 C py - 44 1.559777 5 C py 8 -1.498584 1 N py - 17 -1.433159 2 C py 26 -1.436085 3 C py - - Vector 35 Occ=0.000000D+00 E= 4.016908D-01 - MO Center= -8.0D-06, -1.2D-04, 3.5D-02, r^2= 4.1D+00 + 18 -1.603123 2 C pz 45 1.610970 5 C pz + 27 1.601103 3 C pz 35 1.556082 4 C py + 44 1.559775 5 C py 8 -1.498584 1 N py + 17 -1.433161 2 C py 26 -1.436083 3 C py + + Vector 35 Occ=0.000000D+00 E= 4.016909D-01 + MO Center= -1.2D-05, -1.2D-04, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.902483 6 C s 33 -3.178731 4 C s - 42 -3.176680 5 C s 15 2.730969 2 C s - 24 2.730347 3 C s 6 -2.713830 1 N s - 54 2.576147 6 C pz 35 -2.380743 4 C py - 44 2.378305 5 C py 17 1.808917 2 C py - + 42 -3.176682 5 C s 15 2.730969 2 C s + 24 2.730349 3 C s 6 -2.713830 1 N s + 54 2.576147 6 C pz 35 -2.380742 4 C py + 44 2.378306 5 C py 17 1.808915 2 C py + Vector 36 Occ=0.000000D+00 E= 4.565712D-01 - MO Center= 5.6D-06, -6.3D-06, -1.2D-01, r^2= 3.6D+00 + MO Center= 1.0D-05, -6.4D-06, -1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.495218 2 C px 21 0.495217 3 C px - 16 -0.477953 2 C px 25 -0.477954 3 C px + 16 -0.477953 2 C px 25 -0.477953 3 C px 30 0.440647 4 C px 39 0.440644 5 C px 48 0.438236 6 C px 52 -0.349077 6 C px - 34 -0.269069 4 C px 43 -0.269064 5 C px - - Vector 37 Occ=0.000000D+00 E= 4.991560D-01 - MO Center= -8.0D-07, -5.2D-04, 3.6D-01, r^2= 3.0D+00 + 34 -0.269070 4 C px 43 -0.269064 5 C px + + Vector 37 Occ=0.000000D+00 E= 4.991561D-01 + MO Center= -2.7D-06, -5.2D-04, 3.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.737952 4 C py 44 -0.737171 5 C py - 51 -0.728740 6 C s 33 0.701527 4 C s + 51 -0.728741 6 C s 33 0.701527 4 C s 42 0.701462 5 C s 13 -0.590426 2 C py 22 0.590234 3 C py 11 -0.404537 2 C s - 20 -0.404535 3 C s 54 -0.403079 6 C pz - + 20 -0.404535 3 C s 54 -0.403080 6 C pz + Vector 38 Occ=0.000000D+00 E= 5.064918D-01 - MO Center= -3.6D-07, 4.6D-04, -6.5D-01, r^2= 4.0D+00 + MO Center= -2.1D-06, 4.6D-04, -6.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.070021 4 C pz 45 -1.069956 5 C pz - 8 1.064440 1 N py 18 0.802811 2 C pz - 27 -0.802596 3 C pz 35 -0.767086 4 C py + 36 1.070022 4 C pz 45 -1.069956 5 C pz + 8 1.064440 1 N py 18 0.802810 2 C pz + 27 -0.802596 3 C pz 35 -0.767087 4 C py 44 -0.767743 5 C py 17 0.745215 2 C py 26 0.744888 3 C py 49 -0.650350 6 C py - + + Vector 39 Occ=0.000000D+00 E= 5.407151D-01 + MO Center= 5.8D-06, 6.1D-05, -3.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.736953 2 C px 25 0.737066 3 C px + 48 0.680882 6 C px 52 -0.666544 6 C px + 12 -0.503720 2 C px 21 -0.503832 3 C px + 34 -0.329648 4 C px 43 -0.329528 5 C px + 30 0.256697 4 C px 39 0.256576 5 C px + + Vector 40 Occ=0.000000D+00 E= 5.414867D-01 + MO Center= 2.8D-06, -5.8D-05, 1.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543559 4 C px 39 -0.543624 5 C px + 12 0.527536 2 C px 16 -0.525392 2 C px + 21 -0.527426 3 C px 25 0.525226 3 C px + 34 -0.526401 4 C px 43 0.526489 5 C px + + Vector 41 Occ=0.000000D+00 E= 5.582679D-01 + MO Center= -2.7D-06, 4.9D-05, -1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.566327 6 C s 18 0.517570 2 C pz + 27 0.517516 3 C pz 11 0.500097 2 C s + 20 0.500112 3 C s 15 -0.483245 2 C s + 24 -0.483270 3 C s 51 -0.438734 6 C s + 14 -0.417423 2 C pz 23 -0.417414 3 C pz + + Vector 42 Occ=0.000000D+00 E= 5.802896D-01 + MO Center= -1.1D-06, -2.9D-05, -1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.991777 4 C pz 45 0.991935 5 C pz + 18 0.600477 2 C pz 27 0.600472 3 C pz + 51 -0.518607 6 C s 63 0.487341 11 H s + 32 -0.463370 4 C pz 41 -0.463422 5 C pz + 47 0.442961 6 C s 15 -0.406939 2 C s + + Vector 43 Occ=0.000000D+00 E= 5.941641D-01 + MO Center= 3.3D-05, 2.1D-05, 3.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.892368 2 C px 25 -0.892377 3 C px + 34 -0.876936 4 C px 43 0.876958 5 C px + 12 -0.536783 2 C px 21 0.536787 3 C px + 30 0.532493 4 C px 39 -0.532506 5 C px + + Vector 44 Occ=0.000000D+00 E= 5.945732D-01 + MO Center= -3.5D-05, 4.9D-05, 5.6D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.033748 6 C py 15 -0.850954 2 C s + 24 0.851062 3 C s 8 -0.628496 1 N py + 35 0.536292 4 C py 44 0.536330 5 C py + 36 -0.486230 4 C pz 45 0.486061 5 C pz + 49 -0.488274 6 C py 14 -0.428475 2 C pz + + Vector 45 Occ=0.000000D+00 E= 6.216933D-01 + MO Center= -4.5D-06, -1.7D-04, 6.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.841587 4 C s 42 0.841380 5 C s + 18 0.807230 2 C pz 27 0.807101 3 C pz + 54 -0.747654 6 C pz 5 -0.721147 1 N pz + 6 -0.678325 1 N s 9 0.359698 1 N pz + 51 0.353203 6 C s 59 -0.323465 9 H s + + Vector 46 Occ=0.000000D+00 E= 6.261891D-01 + MO Center= 2.1D-06, -2.0D-05, -8.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.458723 6 C px 34 -1.161860 4 C px + 43 -1.161830 5 C px 48 -0.678189 6 C px + 30 0.542984 4 C px 39 0.542967 5 C px + 16 0.401651 2 C px 25 0.401639 3 C px + 3 -0.254252 1 N px 12 -0.124193 2 C px + + Vector 47 Occ=0.000000D+00 E= 6.389685D-01 + MO Center= 1.3D-06, 1.2D-04, 7.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.018610 4 C s 42 -1.018697 5 C s + 18 0.727431 2 C pz 27 -0.727592 3 C pz + 8 -0.624378 1 N py 14 -0.534630 2 C pz + 23 0.534680 3 C pz 49 0.431445 6 C py + 11 -0.344854 2 C s 13 -0.344143 2 C py + + Vector 48 Occ=0.000000D+00 E= 7.664737D-01 + MO Center= -3.9D-06, -2.5D-05, -1.1D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 3.451981 6 C pz 35 -2.785257 4 C py + 44 2.785253 5 C py 33 -2.460230 4 C s + 42 -2.460206 5 C s 51 2.029039 6 C s + 36 -1.997221 4 C pz 45 -1.997159 5 C pz + 64 1.793673 11 H s 15 1.776289 2 C s + + Vector 49 Occ=0.000000D+00 E= 7.887726D-01 + MO Center= 3.3D-07, 3.5D-05, 1.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.728916 4 C py 44 -1.728995 5 C py + 17 1.635851 2 C py 26 1.635863 3 C py + 56 1.566685 7 H s 58 -1.566688 8 H s + 60 1.523222 9 H s 62 -1.523164 10 H s + 18 -1.374137 2 C pz 27 1.374175 3 C pz + + Vector 50 Occ=0.000000D+00 E= 7.955160D-01 + MO Center= 4.1D-06, 3.3D-06, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.648230 1 N px 3 -0.940151 1 N px + 16 -0.850786 2 C px 25 -0.850799 3 C px + 52 -0.509891 6 C px 34 0.494634 4 C px + 43 0.494635 5 C px 48 0.163746 6 C px + 12 0.158542 2 C px 21 0.158548 3 C px + + Vector 51 Occ=0.000000D+00 E= 8.177569D-01 + MO Center= -1.6D-07, 3.9D-05, -2.9D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.762617 11 H s 54 1.727464 6 C pz + 18 1.536536 2 C pz 27 1.536587 3 C pz + 56 -1.540911 7 H s 58 -1.540965 8 H s + 17 -1.277790 2 C py 26 1.277811 3 C py + 6 0.839795 1 N s 9 -0.799679 1 N pz + + Vector 52 Occ=0.000000D+00 E= 8.402679D-01 + MO Center= -9.3D-07, -9.2D-05, 1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.190890 2 C s 24 -2.190954 3 C s + 33 1.800382 4 C s 42 -1.800218 5 C s + 53 1.344283 6 C py 56 -1.217913 7 H s + 58 1.217831 8 H s 60 1.191809 9 H s + 62 -1.191867 10 H s 36 -1.158458 4 C pz + + Vector 53 Occ=0.000000D+00 E= 8.677555D-01 + MO Center= -4.0D-07, 7.1D-05, -5.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.437890 6 C s 33 1.747736 4 C s + 42 1.747805 5 C s 18 1.403161 2 C pz + 27 1.403202 3 C pz 35 -1.143247 4 C py + 44 1.143274 5 C py 64 -1.099174 11 H s + 9 -1.040302 1 N pz 60 -1.043016 9 H s + + Vector 54 Occ=0.000000D+00 E= 9.211963D-01 + MO Center= -8.3D-07, 5.6D-04, -6.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.316302 6 C py 36 -2.500678 4 C pz + 45 2.501756 5 C pz 15 2.182629 2 C s + 24 -2.184895 3 C s 35 2.108163 4 C py + 44 2.108567 5 C py 33 1.721584 4 C s + 42 -1.720974 5 C s 18 -1.071772 2 C pz + + Vector 55 Occ=0.000000D+00 E= 9.255924D-01 + MO Center= -3.6D-07, -5.9D-04, 1.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.069983 2 C s 24 3.068233 3 C s + 51 -2.484792 6 C s 36 -1.464265 4 C pz + 45 -1.462317 5 C pz 11 -1.126280 2 C s + 20 -1.125729 3 C s 47 0.996380 6 C s + 33 -0.896908 4 C s 42 -0.898179 5 C s + + Vector 56 Occ=0.000000D+00 E= 9.738997D-01 + MO Center= 1.1D-07, -7.4D-04, 9.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.455651 2 C pz 27 -1.454373 3 C pz + 9 1.442833 1 N pz 15 1.399718 2 C s + 24 1.400776 3 C s 36 -1.151790 4 C pz + 45 -1.148770 5 C pz 6 1.046053 1 N s + 51 -0.993410 6 C s 33 -0.755922 4 C s + + Vector 57 Occ=0.000000D+00 E= 9.757987D-01 + MO Center= -7.4D-07, 7.0D-04, 6.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.788683 1 N py 17 2.562673 2 C py + 26 2.563882 3 C py 36 1.719603 4 C pz + 45 -1.721603 5 C pz 53 -1.615302 6 C py + 35 -0.838638 4 C py 44 -0.839604 5 C py + 18 0.735523 2 C pz 27 -0.738103 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.039345D+00 + MO Center= 2.6D-07, 5.5D-05, -3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.337359 4 C s 42 -4.337504 5 C s + 15 -3.187725 2 C s 24 3.187837 3 C s + 53 2.611717 6 C py 8 -1.685049 1 N py + 29 -1.066299 4 C s 38 1.066376 5 C s + 11 0.915115 2 C s 20 -0.915148 3 C s + + Vector 59 Occ=0.000000D+00 E= 1.104544D+00 + MO Center= 2.5D-06, -2.7D-06, -6.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.659415 2 C py 26 -1.659504 3 C py + 35 -1.320000 4 C py 44 1.320044 5 C py + 6 -1.262786 1 N s 47 1.044410 6 C s + 33 0.999954 4 C s 42 0.999850 5 C s + 51 -0.776567 6 C s 56 0.649705 7 H s + + Vector 60 Occ=0.000000D+00 E= 1.122116D+00 + MO Center= -6.2D-07, -4.6D-05, -7.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.805797 6 C s 33 -3.240170 4 C s + 42 -3.239833 5 C s 35 -1.235114 4 C py + 44 1.235014 5 C py 18 -1.151458 2 C pz + 27 -1.151474 3 C pz 17 1.061641 2 C py + 26 -1.061560 3 C py 29 0.913142 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.219920D+00 + MO Center= -1.8D-06, 3.3D-05, -1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.556209 1 N py 15 3.245387 2 C s + 24 -3.245342 3 C s 35 -2.462894 4 C py + 44 -2.462954 5 C py 17 1.921383 2 C py + 26 1.921345 3 C py 36 -1.061648 4 C pz + 45 1.061633 5 C pz 18 0.814441 2 C pz + + Vector 62 Occ=0.000000D+00 E= 1.394020D+00 + MO Center= -2.1D-06, 2.6D-05, -2.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.287121 6 C s 54 4.705135 6 C pz + 33 -3.773058 4 C s 42 -3.773324 5 C s + 35 -2.731985 4 C py 44 2.732106 5 C py + 6 2.709429 1 N s 36 -1.721629 4 C pz + 45 -1.721790 5 C pz 2 -1.251931 1 N s + + Vector 63 Occ=0.000000D+00 E= 1.426884D+00 + MO Center= -1.1D-06, -3.1D-05, 7.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.789059 2 C pz 27 -2.789027 3 C pz + 8 2.601325 1 N py 33 2.526624 4 C s + 42 -2.526060 5 C s 35 1.693277 4 C py + 44 1.692918 5 C py 36 1.553496 4 C pz + 45 -1.553235 5 C pz 17 -1.496266 2 C py + + Vector 64 Occ=0.000000D+00 E= 1.722466D+00 + MO Center= 1.0D-06, 8.6D-06, 2.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -9.209972 6 C s 6 8.458442 1 N s + 33 8.221269 4 C s 42 8.221199 5 C s + 15 -6.264306 2 C s 24 -6.264405 3 C s + 54 -5.770918 6 C pz 35 4.752970 4 C py + 44 -4.753044 5 C py 17 -3.680179 2 C py + center of mass -------------- - x = -0.00000034 y = 0.00000061 z = 0.00876638 + x = -0.00000052 y = 0.00000059 z = 0.00876639 moments of inertia (a.u.) ------------------ - 619.747105899906 -0.000015368843 0.000040789083 - -0.000015368843 299.611019793739 0.000872174944 - 0.000040789083 0.000872174944 320.136086106222 - + 619.747081932035 0.000010465562 -0.000017087625 + 0.000010465562 299.611012275190 0.000865459732 + -0.000017087625 0.000865459732 320.136069656896 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -21.000000 42.000000 - - 1 1 0 0 0.000001 0.000007 0.000007 -0.000012 - 1 0 1 0 -0.000009 -0.000016 -0.000016 0.000022 - 1 0 0 1 -0.772051 0.428697 0.428697 -1.629445 - + 0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000 + + 1 1 0 0 0.000001 0.000010 0.000010 -0.000019 + 1 0 1 0 -0.000009 -0.000015 -0.000015 0.000022 + 1 0 0 1 -0.772052 0.428697 0.428697 -1.629445 + 2 2 0 0 -27.819785 -13.909892 -13.909892 0.000000 - 2 1 1 0 -0.000001 -0.000004 -0.000004 0.000007 - 2 1 0 1 0.000001 0.000010 0.000010 -0.000019 - 2 0 2 0 -21.316449 -106.839966 -106.839966 192.363484 - 2 0 1 1 -0.000078 0.000196 0.000196 -0.000469 - 2 0 0 2 -26.459452 -99.661598 -99.661598 172.863743 - + 2 1 1 0 0.000002 0.000003 0.000003 -0.000005 + 2 1 0 1 -0.000002 -0.000005 -0.000005 0.000008 + 2 0 2 0 -21.316450 -106.839963 -106.839963 192.363476 + 2 0 1 1 -0.000078 0.000194 0.000194 -0.000465 + 2 0 0 2 -26.459454 -99.661596 -99.661596 172.863738 + NWChem TDDFT Module ------------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + General Information ------------------- - No. of orbitals : 128 - Alpha orbitals : 64 - Beta orbitals : 64 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 64 + No. of orbitals : 128 + Alpha orbitals : 64 + Beta orbitals : 64 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 64 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 42 - Alpha electrons : 21 - Beta electrons : 21 - No. of roots : 2 - Max subspacesize : 4400 - Max iterations : 100 - Target root : 1 + No. of electrons : 42 + Alpha electrons : 21 + Beta electrons : 21 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 Target symmetry : a Symmetry restriction : off Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104853504 doubles - Available MA space size is 26205236 doubles + Available GA space size is 5033160704 doubles + Available MA space size is 19913300 doubles Length of a trial vector is 903 Estimated peak GA usage is 15978332 doubles Estimated peak MA usage is 3000 doubles - + 2 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -6830,98 +10323,117 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 2 0 0.57E-01 0.10+100 5.3 - 2 4 0 0.10E-01 0.21E-02 5.3 - 3 8 0 0.23E-02 0.79E-04 8.4 - 4 12 0 0.67E-03 0.27E-05 8.4 - 5 16 1 0.27E-03 0.11E-06 8.4 - 6 18 2 0.84E-04 0.16E-07 5.4 + 1 2 0 0.57E-01 0.10+100 0.4 + 2 4 0 0.10E-01 0.21E-02 0.3 + 3 8 0 0.23E-02 0.79E-04 0.4 + 4 12 0 0.67E-03 0.27E-05 0.7 + 5 16 1 0.26E-03 0.11E-06 0.8 + 6 18 2 0.80E-04 0.14E-07 0.4 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -245.968217107293 a.u. - + + Ground state a -245.968217143726 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.107100412 a.u. 2.9144 eV + Root 1 singlet a 0.107100458 a.u. 2.9144 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00001 Y 0.00002 Z 0.00000 - Transition Moments XX 0.00000 XY -0.17798 XZ 0.00003 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - + Transition Moments X 0.00001 Y 0.00001 Z 0.00001 + Transition Moments XX -0.00000 XY -0.17798 XZ 0.00003 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000002 + Magnetic Dipole 0.0000000089 + Total Oscillator Strength 0.0000000091 + Occ. 21 a --- Virt. 22 a 0.99991 X ---------------------------------------------------------------------------- - Root 2 singlet a 0.133333786 a.u. 3.6282 eV + Root 2 singlet a 0.133333795 a.u. 3.6282 eV ---------------------------------------------------------------------------- - Transition Moments X 0.14975 Y -0.00003 Z -0.00002 - Transition Moments XX 0.00000 XY 0.00005 XZ 0.62548 - Transition Moments YY 0.00001 YZ 0.00001 ZZ 0.00000 - Dipole Oscillator Strength 0.00199 - + Transition Moments X 0.14975 Y -0.00002 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00005 XZ 0.62549 + Transition Moments YY -0.00003 YZ 0.00000 ZZ 0.00004 + Dipole Oscillator Strength 0.0019933657 + Electric Quadrupole 0.0000000049 + Magnetic Dipole 0.0000006887 + Total Oscillator Strength 0.0019940593 + Occ. 21 a --- Virt. 23 a -0.99869 X Occ. 21 a --- Virt. 25 a 0.06605 X - + Target root = 1 Target symmetry = a - Ground state energy = -245.968217107293 - Excitation energy = 0.107100412481 - Excited state energy = -245.861116694812 + Ground state energy = -245.968217143726 + Excitation energy = 0.107100457765 + Excited state energy = -245.861116685961 + + stored tddft:energy -245.861116685961 + fn_civecs: + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + - fn_civecs: ./tddftgrad_pyridine_opt.civecs_singlet - - CI vectors are stored in ./tddftgrad_pyridine_opt.civecs_ + CI vectors are stored in /dev/shm/tddftgrad_pyridine_opt. Line search: step= 1.00 grad=-6.3D-06 hess= 9.2D-06 energy= -245.861117 mode=bracket new step= 0.35 predicted energy= -245.861121 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 5 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 0.00000005 0.00000131 1.27495942 - 2 C 6.0000 -0.00000014 -1.21083153 0.75088306 - 3 C 6.0000 -0.00000049 1.21082298 0.75087955 - 4 C 6.0000 -0.00000070 -1.22695450 -0.70822849 - 5 C 6.0000 -0.00000031 1.22696462 -0.70823200 - 6 C 6.0000 0.00000040 -0.00000201 -1.36791722 - 7 H 1.0000 0.00000040 -2.08022561 1.40559722 - 8 H 1.0000 0.00000058 2.08021827 1.40559435 - 9 H 1.0000 -0.00000034 2.18809985 -1.22317839 - 10 H 1.0000 -0.00000013 -2.18809017 -1.22317710 - 11 H 1.0000 0.00000067 -0.00000321 -2.46659084 - + 1 N 7.0000 -0.00000029 0.00000129 1.27495944 + 2 C 6.0000 0.00000000 -1.21083175 0.75088252 + 3 C 6.0000 -0.00000017 1.21082305 0.75087903 + 4 C 6.0000 -0.00000036 -1.22695445 -0.70822844 + 5 C 6.0000 -0.00000072 1.22696432 -0.70823185 + 6 C 6.0000 -0.00000014 -0.00000205 -1.36791769 + 7 H 1.0000 -0.00000000 -2.08022504 1.40559780 + 8 H 1.0000 0.00000067 2.08021802 1.40559493 + 9 H 1.0000 0.00000029 2.18810004 -1.22317816 + 10 H 1.0000 0.00000063 -2.18809027 -1.22317694 + 11 H 1.0000 0.00000010 -0.00000317 -2.46659106 + Atomic Mass ----------- - + N 14.003070 C 12.000000 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 204.2911881065 + Effective nuclear repulsion energy (a.u.) 204.2911883016 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000109841 0.0000107359 -1.6492193883 - - + -0.0000164367 0.0000064037 -1.6492318869 + + NWChem DFT Module ----------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -6934,7 +10446,7 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6950,15 +10462,15 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G This is a Direct SCF calculation. AO basis - number of functions: 64 number of shells: 40 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -6972,13 +10484,13 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Grid pruning is: on Number of quadrature shells: 910 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -6987,220 +10499,281 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G dE on: start ASAP start dE off: 2 iters 500 iters 500 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : TDDFT/LDA geometry optimization of Pyridine with 6-31G - Time after variat. SCF: 1044.1 - Time prior to 1st pass: 1044.1 + Time after variat. SCF: 71.0 + Time prior to 1st pass: 71.0 - Grid_pts file = ./tddftgrad_pyridine_opt.gridpts.0 + Grid_pts file = /dev/shm/tddftgrad_pyridine_opt.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 120 Max. recs in file = 90544 + Max. records in memory = 4 Max. recs in file = 5277345 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.62 11623066 + Heap Space remaining (MW): 6.76 6757158 Stack Space remaining (MW): 13.11 13106548 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -245.9681139117 -4.50D+02 6.54D-05 2.94D-06 1047.0 - d= 0,ls=0.0,diis 2 -245.9681142417 -3.30D-07 2.53D-05 1.61D-06 1049.2 - d= 0,ls=0.0,diis 3 -245.9681142594 -1.76D-08 1.48D-05 1.41D-06 1051.5 - d= 0,ls=0.0,diis 4 -245.9681144204 -1.61D-07 2.94D-06 3.09D-08 1053.7 + d= 0,ls=0.0,diis 1 -245.9681140449 -4.50D+02 6.54D-05 2.94D-06 71.0 + d= 0,ls=0.0,diis 2 -245.9681143752 -3.30D-07 2.53D-05 1.61D-06 71.1 + d= 0,ls=0.0,diis 3 -245.9681143929 -1.77D-08 1.48D-05 1.41D-06 71.1 + d= 0,ls=0.0,diis 4 -245.9681145542 -1.61D-07 2.95D-06 3.10D-08 71.2 - Total DFT energy = -245.968114420410 - One electron energy = -738.027617645488 - Coulomb energy = 321.327171179089 - Exchange-Corr. energy = -33.558856060489 - Nuclear repulsion energy = 204.291188106478 + Total DFT energy = -245.968114554178 + One electron energy = -738.027618606446 + Coulomb energy = 321.327171649768 + Exchange-Corr. energy = -33.558855899109 + Nuclear repulsion energy = 204.291188301608 - Numeric. integr. density = 41.999999984120 - - Total iterative time = 9.6s + Numeric. integr. density = 41.999999981610 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 1 Occ=2.000000D+00 E=-1.385087D+01 + MO Center= -2.9D-07, 1.3D-06, 1.3D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.994479 1 N s 6 -0.045785 1 N s + 2 0.040859 1 N s + + Vector 2 Occ=2.000000D+00 E=-9.825094D+00 + MO Center= -8.1D-08, -3.4D-02, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.712632 2 C s 19 -0.693051 3 C s + 11 0.031557 2 C s 20 -0.030740 3 C s + + Vector 3 Occ=2.000000D+00 E=-9.825053D+00 + MO Center= -8.5D-08, 3.4D-02, 7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.712455 3 C s 10 0.692870 2 C s + 20 0.029760 3 C s 11 0.028892 2 C s + + Vector 4 Occ=2.000000D+00 E=-9.802163D+00 + MO Center= -1.5D-07, 2.5D-06, -1.4D+00, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.988544 6 C s 28 0.073848 4 C s + 37 0.073872 5 C s 47 0.043725 6 C s + 51 -0.039792 6 C s + + Vector 5 Occ=2.000000D+00 E=-9.800713D+00 + MO Center= -5.5D-07, 5.4D-02, -7.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.718234 5 C s 28 0.687305 4 C s + 38 -0.032067 5 C s 29 0.030673 4 C s + 42 0.027269 5 C s 33 -0.025689 4 C s + Vector 6 Occ=2.000000D+00 E=-9.800696D+00 - MO Center= -5.0D-07, -5.4D-02, -7.2D-01, r^2= 1.5D+00 + MO Center= -5.3D-07, -5.4D-02, -7.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.714327 4 C s 37 0.683466 5 C s - + 28 0.714445 4 C s 37 0.683343 5 C s + 46 -0.104652 6 C s 33 -0.036276 4 C s + 42 -0.035104 5 C s 29 0.032183 4 C s + 38 0.030795 5 C s 51 0.030134 6 C s + Vector 7 Occ=2.000000D+00 E=-8.660749D-01 - MO Center= -2.1D-07, 5.8D-06, 7.5D-01, r^2= 1.2D+00 + MO Center= -2.0D-07, 5.9D-06, 7.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.371639 1 N s 2 0.323484 1 N s + 6 0.371638 1 N s 2 0.323484 1 N s 11 0.186831 2 C s 20 0.186834 3 C s - 1 -0.164401 1 N s - + 1 -0.164401 1 N s 5 -0.124578 1 N pz + 13 0.117568 2 C py 22 -0.117571 3 C py + 10 -0.096311 2 C s 19 -0.096313 3 C s + Vector 8 Occ=2.000000D+00 E=-7.213395D-01 - MO Center= -8.8D-08, -2.4D-05, -7.3D-01, r^2= 2.0D+00 + MO Center= -2.4D-07, -2.4D-05, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.298451 6 C s 51 0.225846 6 C s 6 -0.200394 1 N s 29 0.200190 4 C s 38 0.200178 5 C s 2 -0.175564 1 N s - 46 -0.156494 6 C s - - Vector 9 Occ=2.000000D+00 E=-6.929924D-01 + 46 -0.156494 6 C s 33 0.133044 4 C s + 42 0.133036 5 C s 28 -0.105173 4 C s + + Vector 9 Occ=2.000000D+00 E=-6.929925D-01 MO Center= -1.8D-07, 1.3D-05, 2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.249325 2 C s 20 -0.249321 3 C s 4 -0.211766 1 N py 15 0.189812 2 C s 24 -0.189812 3 C s 29 0.187289 4 C s - 38 -0.187299 5 C s - - Vector 10 Occ=2.000000D+00 E=-5.815082D-01 - MO Center= -1.8D-07, 1.7D-05, -1.0D-01, r^2= 3.3D+00 + 38 -0.187299 5 C s 33 0.136601 4 C s + 42 -0.136606 5 C s 10 -0.124856 2 C s + + Vector 10 Occ=2.000000D+00 E=-5.815081D-01 + MO Center= -2.3D-07, 1.6D-05, -1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.264085 1 N py 29 0.211252 4 C s 38 -0.211262 5 C s 49 -0.207566 6 C py 33 0.179434 4 C s 42 -0.179443 5 C s - - Vector 11 Occ=2.000000D+00 E=-5.502318D-01 + 11 -0.144925 2 C s 14 -0.144286 2 C pz + 20 0.144913 3 C s 23 0.144296 3 C pz + + Vector 11 Occ=2.000000D+00 E=-5.502319D-01 MO Center= -1.8D-07, -1.6D-05, -2.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.206577 6 C s 6 0.177265 1 N s - 51 0.165617 6 C s 2 0.152167 1 N s - + 51 0.165617 6 C s 2 0.152168 1 N s + 15 -0.147196 2 C s 24 -0.147207 3 C s + 13 0.146334 2 C py 22 -0.146329 3 C py + 11 -0.140672 2 C s 20 -0.140683 3 C s + Vector 12 Occ=2.000000D+00 E=-4.772662D-01 - MO Center= 1.6D-07, -2.1D-05, -1.6D-01, r^2= 4.1D+00 + MO Center= 8.2D-08, -2.2D-05, -1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.246978 6 C pz 14 -0.177094 2 C pz - 23 -0.177095 3 C pz - - Vector 13 Occ=2.000000D+00 E=-4.368665D-01 - MO Center= -1.9D-07, 1.2D-05, 1.3D-01, r^2= 3.1D+00 + 23 -0.177095 3 C pz 63 -0.148504 11 H s + 13 0.134215 2 C py 22 -0.134208 3 C py + 5 -0.127107 1 N pz 55 -0.122549 7 H s + 57 -0.122545 8 H s 31 0.121333 4 C py + + Vector 13 Occ=2.000000D+00 E=-4.368664D-01 + MO Center= -1.5D-07, 1.2D-05, 1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.291293 1 N py 49 0.260011 6 C py - 13 -0.257565 2 C py 22 -0.257570 3 C py + 13 -0.257564 2 C py 22 -0.257569 3 C py 32 0.172847 4 C pz 41 -0.172845 5 C pz 31 -0.161627 4 C py 40 -0.161627 5 C py - - Vector 14 Occ=2.000000D+00 E=-4.259810D-01 - MO Center= -2.6D-07, 1.1D-05, -2.9D-01, r^2= 4.8D+00 + 14 -0.121160 2 C pz 23 0.121153 3 C pz + + Vector 14 Occ=2.000000D+00 E=-4.259809D-01 + MO Center= -4.4D-08, 1.1D-05, -2.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.223399 4 C py 40 -0.223408 5 C py - 6 -0.177952 1 N s 59 -0.177357 9 H s - 61 -0.177349 10 H s - - Vector 15 Occ=2.000000D+00 E=-3.903196D-01 - MO Center= -2.3D-07, -1.5D-06, 1.9D-01, r^2= 3.8D+00 + 6 -0.177953 1 N s 59 -0.177357 9 H s + 61 -0.177349 10 H s 51 0.146511 6 C s + 13 -0.139926 2 C py 22 0.139915 3 C py + 55 0.131055 7 H s 57 0.131045 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.903197D-01 + MO Center= -1.2D-07, -1.4D-06, 1.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.268753 2 C pz 23 -0.268757 3 C pz - 32 -0.248288 4 C pz 41 0.248281 5 C pz - 13 -0.155736 2 C py 22 -0.155746 3 C py - + 32 -0.248287 4 C pz 41 0.248280 5 C pz + 13 -0.155737 2 C py 22 -0.155747 3 C py + 55 0.145615 7 H s 57 -0.145624 8 H s + 56 0.126364 7 H s 58 -0.126370 8 H s + Vector 16 Occ=2.000000D+00 E=-3.623402D-01 - MO Center= 1.4D-07, 1.1D-06, 3.9D-01, r^2= 2.5D+00 + MO Center= -5.1D-08, 1.2D-06, 3.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.329957 1 N px 12 0.244422 2 C px 21 0.244425 3 C px 7 0.194652 1 N px 30 0.176114 4 C px 39 0.176112 5 C px - 48 0.170738 6 C px - - Vector 17 Occ=2.000000D+00 E=-3.478805D-01 - MO Center= 1.7D-07, 4.6D-05, -9.1D-01, r^2= 3.2D+00 + 48 0.170738 6 C px 16 0.133853 2 C px + 25 0.133854 3 C px 34 0.099213 4 C px + + Vector 17 Occ=2.000000D+00 E=-3.478806D-01 + MO Center= -1.0D-07, 4.6D-05, -9.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.371522 6 C pz 63 -0.248020 11 H s 64 -0.243459 11 H s 14 0.191425 2 C pz 23 0.191427 3 C pz 32 -0.189076 4 C pz 41 -0.189081 5 C pz 5 0.170227 1 N pz - - Vector 18 Occ=2.000000D+00 E=-3.430610D-01 - MO Center= -1.4D-07, -4.5D-05, -4.1D-01, r^2= 4.1D+00 + 54 0.118242 6 C pz 33 0.112061 4 C s + + Vector 18 Occ=2.000000D+00 E=-3.430609D-01 + MO Center= -9.8D-08, -4.4D-05, -4.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -0.295342 6 C py 31 0.293558 4 C py 40 0.293597 5 C py 4 0.200496 1 N py 13 -0.179632 2 C py 22 -0.179657 3 C py 59 0.174567 9 H s 60 0.173851 9 H s - 61 -0.174607 10 H s 62 -0.173877 10 H s - + 61 -0.174606 10 H s 62 -0.173877 10 H s + Vector 19 Occ=2.000000D+00 E=-2.650226D-01 - MO Center= 3.6D-07, -1.3D-05, -3.6D-01, r^2= 2.6D+00 + MO Center= -3.6D-07, -1.3D-05, -3.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.373176 6 C px 3 -0.324923 1 N px - 52 0.245836 6 C px 30 0.221632 4 C px + 52 0.245836 6 C px 30 0.221631 4 C px 39 0.221615 5 C px 7 -0.217166 1 N px - - Vector 20 Occ=2.000000D+00 E=-2.395142D-01 - MO Center= -7.8D-07, 1.1D-05, 5.1D-02, r^2= 3.0D+00 + 34 0.146565 4 C px 43 0.146554 5 C px + 12 -0.123323 2 C px 21 -0.123340 3 C px + + Vector 20 Occ=2.000000D+00 E=-2.395143D-01 + MO Center= -6.4D-07, 1.0D-05, 5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.313669 2 C px 21 -0.313661 3 C px 30 0.291724 4 C px 39 -0.291737 5 C px 16 0.213579 2 C px 25 -0.213573 3 C px 34 0.210306 4 C px 43 -0.210315 5 C px - + Vector 21 Occ=2.000000D+00 E=-1.679911D-01 - MO Center= 3.0D-07, 8.2D-06, 1.2D+00, r^2= 2.1D+00 + MO Center= -2.8D-07, 8.4D-06, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.540893 1 N pz 9 0.418830 1 N pz - 32 0.180460 4 C pz 41 0.180462 5 C pz + 32 0.180459 4 C pz 41 0.180462 5 C pz 51 0.176376 6 C s 33 0.165873 4 C s - 42 0.165881 5 C s 56 -0.161141 7 H s + 42 0.165881 5 C s 56 -0.161140 7 H s 58 -0.161147 8 H s 36 0.155722 4 C pz - - Vector 22 Occ=0.000000D+00 E=-6.237927D-02 - MO Center= 1.7D-07, -6.7D-06, -1.1D-02, r^2= 3.3D+00 + + Vector 22 Occ=0.000000D+00 E=-6.237917D-02 + MO Center= -1.9D-07, -7.1D-06, -1.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.392403 4 C px 43 0.392449 5 C px + 34 -0.392404 4 C px 43 0.392449 5 C px 16 0.373448 2 C px 25 -0.373402 3 C px - 12 0.337633 2 C px 21 -0.337592 3 C px + 12 0.337633 2 C px 21 -0.337591 3 C px 30 -0.337636 4 C px 39 0.337672 5 C px - - Vector 23 Occ=0.000000D+00 E=-4.686506D-02 - MO Center= 5.7D-08, 7.7D-06, -6.5D-02, r^2= 3.1D+00 + + Vector 23 Occ=0.000000D+00 E=-4.686518D-02 + MO Center= -9.6D-08, 7.8D-06, -6.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.483277 6 C px 7 0.426326 1 N px 3 0.387179 1 N px 48 0.382982 6 C px - 34 -0.248268 4 C px 43 -0.248191 5 C px - 16 -0.243882 2 C px 25 -0.243956 3 C px + 34 -0.248268 4 C px 43 -0.248190 5 C px + 16 -0.243881 2 C px 25 -0.243955 3 C px 12 -0.214375 2 C px 21 -0.214438 3 C px - - Vector 24 Occ=0.000000D+00 E= 6.603366D-02 - MO Center= 2.8D-07, -3.1D-05, -1.3D+00, r^2= 6.6D+00 + + Vector 24 Occ=0.000000D+00 E= 6.603364D-02 + MO Center= 5.7D-07, -2.7D-05, -1.3D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.149336 11 H s 60 0.867933 9 H s - 62 0.867948 10 H s 51 -0.643387 6 C s + 64 1.149336 11 H s 60 0.867934 9 H s + 62 0.867947 10 H s 51 -0.643388 6 C s 33 -0.608648 4 C s 42 -0.608659 5 C s 54 0.530633 6 C pz 56 0.507916 7 H s - 58 0.507897 8 H s 15 -0.407700 2 C s - - Vector 25 Occ=0.000000D+00 E= 8.579793D-02 - MO Center= -4.3D-07, 1.5D-06, -3.5D-02, r^2= 3.3D+00 + 58 0.507898 8 H s 15 -0.407699 2 C s + + Vector 25 Occ=0.000000D+00 E= 8.579794D-02 + MO Center= -7.1D-07, 1.7D-06, -3.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -0.503941 6 C px 34 0.484045 4 C px @@ -7208,217 +10781,475 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G 25 -0.457368 3 C px 7 0.433323 1 N px 3 0.329677 1 N px 48 -0.316717 6 C px 12 -0.306674 2 C px 21 -0.306676 3 C px - - Vector 26 Occ=0.000000D+00 E= 1.086316D-01 - MO Center= 9.1D-08, 3.9D-05, 7.7D-02, r^2= 8.9D+00 + + Vector 26 Occ=0.000000D+00 E= 1.086315D-01 + MO Center= 3.2D-07, 4.2D-05, 7.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.058864 9 H s 62 1.058811 10 H s - 56 1.013442 7 H s 58 -1.013421 8 H s - 33 -0.743458 4 C s 42 0.743488 5 C s - 15 -0.738797 2 C s 24 0.738791 3 C s - 35 0.438076 4 C py 44 0.438102 5 C py - + 60 -1.058860 9 H s 62 1.058811 10 H s + 56 1.013440 7 H s 58 -1.013425 8 H s + 33 -0.743455 4 C s 42 0.743485 5 C s + 15 -0.738795 2 C s 24 0.738794 3 C s + 35 0.438078 4 C py 44 0.438100 5 C py + Vector 27 Occ=0.000000D+00 E= 1.189058D-01 - MO Center= -9.2D-08, -4.1D-05, 6.2D-01, r^2= 8.2D+00 + MO Center= 4.9D-08, -4.2D-05, 6.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 1.367731 6 C s 56 1.278389 7 H s - 58 1.278366 8 H s 15 -1.092050 2 C s - 24 -1.092019 3 C s 64 -0.837211 11 H s - 6 0.507078 1 N s 18 -0.481986 2 C pz - 27 -0.481983 3 C pz 35 -0.447958 4 C py - - Vector 28 Occ=0.000000D+00 E= 1.357471D-01 - MO Center= 1.5D-07, -1.0D-04, -5.2D-03, r^2= 8.4D+00 + 51 1.367728 6 C s 56 1.278391 7 H s + 58 1.278365 8 H s 15 -1.092050 2 C s + 24 -1.092017 3 C s 64 -0.837210 11 H s + 6 0.507077 1 N s 18 -0.481989 2 C pz + 27 -0.481982 3 C pz 35 -0.447956 4 C py + + Vector 28 Occ=0.000000D+00 E= 1.357470D-01 + MO Center= 5.0D-07, -9.3D-05, -5.2D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.447075 4 C s 42 -1.446992 5 C s - 60 1.020218 9 H s 62 -1.020317 10 H s - 15 -1.005885 2 C s 24 1.005950 3 C s - 56 0.951818 7 H s 58 -0.951805 8 H s - 17 0.556982 2 C py 26 0.556923 3 C py - - Vector 29 Occ=0.000000D+00 E= 1.376795D-01 - MO Center= 2.2D-08, 1.3D-04, -1.3D+00, r^2= 6.9D+00 + 33 1.447072 4 C s 42 -1.446997 5 C s + 60 1.020225 9 H s 62 -1.020313 10 H s + 15 -1.005886 2 C s 24 1.005944 3 C s + 56 0.951816 7 H s 58 -0.951803 8 H s + 17 0.556978 2 C py 26 0.556925 3 C py + + Vector 29 Occ=0.000000D+00 E= 1.376794D-01 + MO Center= 1.5D-06, 1.1D-04, -1.3D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 1.326285 11 H s 60 -1.171602 9 H s - 62 -1.171533 10 H s 51 -1.164392 6 C s - 6 -0.967840 1 N s 54 0.784446 6 C pz - 33 0.719840 4 C s 42 0.719954 5 C s - 17 0.669228 2 C py 26 -0.669279 3 C py - - Vector 30 Occ=0.000000D+00 E= 2.050502D-01 - MO Center= 8.6D-08, -3.9D-05, 1.8D-01, r^2= 5.3D+00 + 64 1.326287 11 H s 60 -1.171595 9 H s + 62 -1.171537 10 H s 51 -1.164395 6 C s + 6 -0.967842 1 N s 54 0.784446 6 C pz + 33 0.719848 4 C s 42 0.719946 5 C s + 17 0.669231 2 C py 26 -0.669276 3 C py + + Vector 30 Occ=0.000000D+00 E= 2.050500D-01 + MO Center= -1.8D-07, -3.9D-05, 1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.472434 1 N s 54 1.205134 6 C pz - 17 -1.111006 2 C py 26 1.110990 3 C py - 64 1.112050 11 H s 9 -0.641039 1 N pz - 15 -0.622930 2 C s 24 -0.622889 3 C s - 33 -0.585667 4 C s 42 -0.585667 5 C s - - Vector 31 Occ=0.000000D+00 E= 2.304152D-01 - MO Center= -1.9D-07, -6.2D-05, -2.0D-01, r^2= 5.5D+00 + 6 2.472429 1 N s 54 1.205135 6 C pz + 17 -1.111003 2 C py 26 1.110987 3 C py + 64 1.112052 11 H s 9 -0.641039 1 N pz + 15 -0.622930 2 C s 24 -0.622888 3 C s + 33 -0.585668 4 C s 42 -0.585666 5 C s + + Vector 31 Occ=0.000000D+00 E= 2.304153D-01 + MO Center= -2.1D-07, -6.2D-05, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.942247 4 C s 42 -1.942204 5 C s - 18 1.432351 2 C pz 27 -1.432229 3 C pz - 53 1.283431 6 C py 35 0.906132 4 C py - 44 0.906309 5 C py 56 -0.868853 7 H s - 58 0.868810 8 H s 36 0.687797 4 C pz - - Vector 32 Occ=0.000000D+00 E= 2.532791D-01 - MO Center= -3.7D-07, 1.9D-04, -5.1D-01, r^2= 4.4D+00 + 33 1.942252 4 C s 42 -1.942208 5 C s + 18 1.432352 2 C pz 27 -1.432230 3 C pz + 53 1.283436 6 C py 35 0.906134 4 C py + 44 0.906309 5 C py 56 -0.868855 7 H s + 58 0.868811 8 H s 36 0.687794 4 C pz + + Vector 32 Occ=0.000000D+00 E= 2.532794D-01 + MO Center= -3.3D-07, 1.9D-04, -5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.436834 6 C s 36 1.263994 4 C pz - 45 1.264307 5 C pz 18 1.083743 2 C pz - 27 1.083975 3 C pz 35 -1.031875 4 C py - 44 1.031761 5 C py 15 -0.942067 2 C s - 24 -0.942452 3 C s 54 0.738137 6 C pz - - Vector 33 Occ=0.000000D+00 E= 2.848179D-01 - MO Center= -6.1D-07, -7.8D-05, 2.7D-02, r^2= 4.7D+00 + 51 2.436836 6 C s 36 1.263996 4 C pz + 45 1.264308 5 C pz 18 1.083745 2 C pz + 27 1.083976 3 C pz 35 -1.031876 4 C py + 44 1.031763 5 C py 15 -0.942070 2 C s + 24 -0.942454 3 C s 54 0.738140 6 C pz + + Vector 33 Occ=0.000000D+00 E= 2.848180D-01 + MO Center= -3.8D-07, -7.7D-05, 2.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.413822 2 C s 24 -2.413718 3 C s - 8 1.610115 1 N py 36 -1.386172 4 C pz - 45 1.385926 5 C pz 17 1.227671 2 C py - 26 1.227752 3 C py 53 1.137971 6 C py - 60 0.349798 9 H s 62 -0.349734 10 H s - + 15 2.413823 2 C s 24 -2.413722 3 C s + 8 1.610114 1 N py 36 -1.386173 4 C pz + 45 1.385929 5 C pz 17 1.227671 2 C py + 26 1.227752 3 C py 53 1.137964 6 C py + 60 0.349798 9 H s 62 -0.349736 10 H s + Vector 34 Occ=0.000000D+00 E= 3.997891D-01 - MO Center= 1.5D-07, 1.2D-04, -2.4D-01, r^2= 5.6D+00 + MO Center= 1.8D-07, 1.2D-04, -2.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.410388 6 C py 36 -1.613049 4 C pz - 45 1.611587 5 C pz 18 -1.602666 2 C pz - 27 1.601029 3 C pz 35 1.555321 4 C py - 44 1.558282 5 C py 8 -1.497612 1 N py - 17 -1.431916 2 C py 26 -1.434278 3 C py - - Vector 35 Occ=0.000000D+00 E= 4.016579D-01 - MO Center= -3.1D-06, -9.6D-05, 3.5D-02, r^2= 4.1D+00 + 53 3.410385 6 C py 36 -1.613055 4 C pz + 45 1.611589 5 C pz 18 -1.602673 2 C pz + 27 1.601031 3 C pz 35 1.555313 4 C py + 44 1.558286 5 C py 8 -1.497610 1 N py + 17 -1.431910 2 C py 26 -1.434279 3 C py + + Vector 35 Occ=0.000000D+00 E= 4.016581D-01 + MO Center= -7.1D-06, -9.7D-05, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.897134 6 C s 33 -3.177326 4 C s - 42 -3.175656 5 C s 15 2.728224 2 C s - 24 2.727720 3 C s 6 -2.713239 1 N s - 54 2.575599 6 C pz 35 -2.378508 4 C py - 44 2.376543 5 C py 17 1.808904 2 C py - + 51 3.897133 6 C s 33 -3.177333 4 C s + 42 -3.175659 5 C s 15 2.728228 2 C s + 24 2.727723 3 C s 6 -2.713238 1 N s + 54 2.575601 6 C pz 35 -2.378512 4 C py + 44 2.376540 5 C py 17 1.808907 2 C py + Vector 36 Occ=0.000000D+00 E= 4.566070D-01 - MO Center= 7.1D-07, -6.4D-06, -1.2D-01, r^2= 3.6D+00 + MO Center= 7.6D-06, -6.4D-06, -1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.495168 2 C px 21 0.495166 3 C px + 12 0.495167 2 C px 21 0.495166 3 C px 16 -0.478053 2 C px 25 -0.478053 3 C px 30 0.440716 4 C px 39 0.440712 5 C px 48 0.438213 6 C px 52 -0.349022 6 C px 34 -0.269116 4 C px 43 -0.269111 5 C px - - Vector 37 Occ=0.000000D+00 E= 4.987500D-01 - MO Center= -1.1D-06, -4.2D-04, 3.7D-01, r^2= 3.0D+00 + + Vector 37 Occ=0.000000D+00 E= 4.987501D-01 + MO Center= -9.2D-07, -4.2D-04, 3.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.732918 4 C py 44 -0.732274 5 C py - 51 -0.722620 6 C s 33 0.697112 4 C s + 35 0.732917 4 C py 44 -0.732270 5 C py + 51 -0.722617 6 C s 33 0.697111 4 C s 42 0.697057 5 C s 13 -0.591280 2 C py - 22 0.591122 3 C py 11 -0.405508 2 C s - 20 -0.405506 3 C s 54 -0.400337 6 C pz - - Vector 38 Occ=0.000000D+00 E= 5.065250D-01 - MO Center= 9.9D-07, 3.7D-04, -6.6D-01, r^2= 4.0D+00 + 22 0.591122 3 C py 11 -0.405509 2 C s + 20 -0.405507 3 C s 54 -0.400336 6 C pz + + Vector 38 Occ=0.000000D+00 E= 5.065251D-01 + MO Center= -1.8D-06, 3.7D-04, -6.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.069206 4 C pz 45 -1.069147 5 C pz - 8 1.063299 1 N py 18 0.803070 2 C pz - 27 -0.802895 3 C pz 35 -0.764697 4 C py - 44 -0.765213 5 C py 17 0.743522 2 C py - 26 0.743235 3 C py 49 -0.650838 6 C py - + 36 1.069207 4 C pz 45 -1.069148 5 C pz + 8 1.063301 1 N py 18 0.803071 2 C pz + 27 -0.802895 3 C pz 35 -0.764696 4 C py + 44 -0.765217 5 C py 17 0.743523 2 C py + 26 0.743236 3 C py 49 -0.650838 6 C py + + Vector 39 Occ=0.000000D+00 E= 5.407425D-01 + MO Center= -1.3D-06, 5.7D-05, -3.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.736882 2 C px 25 0.736986 3 C px + 48 0.681062 6 C px 52 -0.666720 6 C px + 12 -0.503715 2 C px 21 -0.503819 3 C px + 34 -0.329427 4 C px 43 -0.329316 5 C px + 30 0.256592 4 C px 39 0.256480 5 C px + + Vector 40 Occ=0.000000D+00 E= 5.414879D-01 + MO Center= 1.7D-06, -5.3D-05, 1.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543438 4 C px 39 -0.543498 5 C px + 12 0.527664 2 C px 16 -0.525472 2 C px + 21 -0.527563 3 C px 25 0.525318 3 C px + 34 -0.526204 4 C px 43 0.526286 5 C px + + Vector 41 Occ=0.000000D+00 E= 5.580988D-01 + MO Center= -1.5D-06, 5.2D-05, -1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.563057 6 C s 18 0.513987 2 C pz + 27 0.513938 3 C pz 11 0.500882 2 C s + 20 0.500898 3 C s 15 -0.482063 2 C s + 24 -0.482090 3 C s 51 -0.439377 6 C s + 14 -0.415916 2 C pz 23 -0.415911 3 C pz + + Vector 42 Occ=0.000000D+00 E= 5.801730D-01 + MO Center= 2.1D-06, -2.0D-05, -1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.989466 4 C pz 45 0.989617 5 C pz + 18 0.603099 2 C pz 27 0.603103 3 C pz + 51 -0.518090 6 C s 63 0.486879 11 H s + 32 -0.462362 4 C pz 41 -0.462413 5 C pz + 47 0.447102 6 C s 15 -0.408490 2 C s + + Vector 43 Occ=0.000000D+00 E= 5.941459D-01 + MO Center= 5.6D-06, 2.0D-05, 3.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.892082 2 C px 25 -0.892091 3 C px + 34 -0.876983 4 C px 43 0.877005 5 C px + 12 -0.536667 2 C px 21 0.536671 3 C px + 30 0.532619 4 C px 39 -0.532632 5 C px + + Vector 44 Occ=0.000000D+00 E= 5.944793D-01 + MO Center= -6.6D-06, 3.4D-05, 5.2D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.037203 6 C py 15 -0.849460 2 C s + 24 0.849555 3 C s 8 -0.628144 1 N py + 35 0.537157 4 C py 44 0.537192 5 C py + 36 -0.489062 4 C pz 45 0.488908 5 C pz + 49 -0.488153 6 C py 14 -0.427499 2 C pz + + Vector 45 Occ=0.000000D+00 E= 6.217638D-01 + MO Center= 1.4D-06, -1.4D-04, 6.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.841988 4 C s 42 0.841812 5 C s + 18 0.807999 2 C pz 27 0.807891 3 C pz + 54 -0.748589 6 C pz 5 -0.721070 1 N pz + 6 -0.679368 1 N s 9 0.360166 1 N pz + 51 0.355341 6 C s 59 -0.323654 9 H s + + Vector 46 Occ=0.000000D+00 E= 6.261731D-01 + MO Center= -3.9D-06, -2.0D-05, -8.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.458296 6 C px 34 -1.161771 4 C px + 43 -1.161741 5 C px 48 -0.678023 6 C px + 30 0.543008 4 C px 39 0.542990 5 C px + 16 0.402019 2 C px 25 0.402007 3 C px + 3 -0.254129 1 N px 12 -0.124387 2 C px + + Vector 47 Occ=0.000000D+00 E= 6.387174D-01 + MO Center= -1.4D-07, 1.0D-04, 7.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.015862 4 C s 42 -1.015926 5 C s + 18 0.731722 2 C pz 27 -0.731857 3 C pz + 8 -0.617844 1 N py 14 -0.534522 2 C pz + 23 0.534565 3 C pz 49 0.430793 6 C py + 11 -0.344719 2 C s 13 -0.345037 2 C py + + Vector 48 Occ=0.000000D+00 E= 7.664157D-01 + MO Center= -6.9D-06, -1.6D-05, -1.1D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 3.449878 6 C pz 35 -2.784807 4 C py + 44 2.784809 5 C py 33 -2.460851 4 C s + 42 -2.460821 5 C s 51 2.028769 6 C s + 36 -1.996313 4 C pz 45 -1.996260 5 C pz + 64 1.791901 11 H s 15 1.773307 2 C s + + Vector 49 Occ=0.000000D+00 E= 7.887370D-01 + MO Center= 4.1D-07, 2.6D-05, 1.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.728212 4 C py 44 -1.728274 5 C py + 17 1.632590 2 C py 26 1.632595 3 C py + 56 1.565109 7 H s 58 -1.565106 8 H s + 60 1.523457 9 H s 62 -1.523409 10 H s + 18 -1.375303 2 C pz 27 1.375329 3 C pz + + Vector 50 Occ=0.000000D+00 E= 7.954679D-01 + MO Center= 6.6D-06, 2.3D-06, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.647669 1 N px 3 -0.940202 1 N px + 16 -0.850313 2 C px 25 -0.850324 3 C px + 52 -0.509479 6 C px 34 0.494021 4 C px + 43 0.494022 5 C px 48 0.163726 6 C px + 12 0.158500 2 C px 21 0.158505 3 C px + + Vector 51 Occ=0.000000D+00 E= 8.178898D-01 + MO Center= -5.3D-08, 3.1D-05, -2.9D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.762131 11 H s 54 1.729993 6 C pz + 18 1.538278 2 C pz 27 1.538318 3 C pz + 56 -1.541444 7 H s 58 -1.541487 8 H s + 17 -1.272929 2 C py 26 1.272947 3 C py + 6 0.832284 1 N s 9 -0.799840 1 N pz + + Vector 52 Occ=0.000000D+00 E= 8.402826D-01 + MO Center= -4.4D-07, -7.9D-05, 1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.191707 2 C s 24 -2.191765 3 C s + 33 1.801616 4 C s 42 -1.801470 5 C s + 53 1.346148 6 C py 56 -1.219206 7 H s + 58 1.219142 8 H s 60 1.189333 9 H s + 62 -1.189390 10 H s 36 -1.157988 4 C pz + + Vector 53 Occ=0.000000D+00 E= 8.676931D-01 + MO Center= -2.4D-07, 6.7D-05, -6.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.443201 6 C s 33 1.748572 4 C s + 42 1.748634 5 C s 18 1.400014 2 C pz + 27 1.400053 3 C pz 35 -1.143400 4 C py + 44 1.143425 5 C py 64 -1.105926 11 H s + 60 -1.042449 9 H s 62 -1.042391 10 H s + + Vector 54 Occ=0.000000D+00 E= 9.209242D-01 + MO Center= -4.0D-08, 5.2D-04, -6.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.310887 6 C py 36 -2.498774 4 C pz + 45 2.499768 5 C pz 15 2.181846 2 C s + 24 -2.183946 3 C s 35 2.107167 4 C py + 44 2.107541 5 C py 33 1.717145 4 C s + 42 -1.716583 5 C s 18 -1.069973 2 C pz + + Vector 55 Occ=0.000000D+00 E= 9.255515D-01 + MO Center= -2.4D-07, -5.4D-04, 1.1D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.069702 2 C s 24 3.068073 3 C s + 51 -2.483053 6 C s 36 -1.464839 4 C pz + 45 -1.463028 5 C pz 11 -1.126313 2 C s + 20 -1.125802 3 C s 47 0.994802 6 C s + 33 -0.894096 4 C s 42 -0.895270 5 C s + + Vector 56 Occ=0.000000D+00 E= 9.743055D-01 + MO Center= -6.0D-08, -1.1D-03, 9.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.453117 2 C pz 27 -1.451210 3 C pz + 9 1.440347 1 N pz 15 1.392051 2 C s + 24 1.393598 3 C s 36 -1.151654 4 C pz + 45 -1.147130 5 C pz 6 1.054215 1 N s + 51 -1.003091 6 C s 33 -0.748438 4 C s + + Vector 57 Occ=0.000000D+00 E= 9.753972D-01 + MO Center= -4.6D-07, 1.1D-03, 6.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.783361 1 N py 17 2.557830 2 C py + 26 2.559676 3 C py 36 1.714156 4 C pz + 45 -1.717168 5 C pz 53 -1.608389 6 C py + 35 -0.836028 4 C py 44 -0.837530 5 C py + 27 -0.731806 3 C pz 18 0.727954 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.039179D+00 + MO Center= 6.5D-07, 4.8D-05, -3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.333478 4 C s 42 -4.333599 5 C s + 15 -3.185405 2 C s 24 3.185502 3 C s + 53 2.609718 6 C py 8 -1.685867 1 N py + 29 -1.065717 4 C s 38 1.065785 5 C s + 11 0.914578 2 C s 20 -0.914607 3 C s + + Vector 59 Occ=0.000000D+00 E= 1.104116D+00 + MO Center= 2.1D-06, -5.8D-06, -8.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.646800 2 C py 26 -1.646880 3 C py + 35 -1.305747 4 C py 44 1.305783 5 C py + 6 -1.256799 1 N s 47 1.051420 6 C s + 33 1.022962 4 C s 42 1.022865 5 C s + 51 -0.825489 6 C s 56 0.646518 7 H s + + Vector 60 Occ=0.000000D+00 E= 1.122212D+00 + MO Center= -1.0D-06, -3.8D-05, -6.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.786470 6 C s 33 -3.230363 4 C s + 42 -3.230093 5 C s 35 -1.242313 4 C py + 44 1.242242 5 C py 18 -1.163932 2 C pz + 27 -1.163943 3 C pz 17 1.075323 2 C py + 26 -1.075268 3 C py 29 0.907495 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.219869D+00 + MO Center= -1.7D-06, 3.0D-05, -1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.550610 1 N py 15 3.246040 2 C s + 24 -3.245999 3 C s 35 -2.465702 4 C py + 44 -2.465748 5 C py 17 1.923157 2 C py + 26 1.923120 3 C py 36 -1.063218 4 C pz + 45 1.063212 5 C pz 18 0.807586 2 C pz + + Vector 62 Occ=0.000000D+00 E= 1.393963D+00 + MO Center= -8.9D-07, 2.7D-05, -2.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.280288 6 C s 54 4.697944 6 C pz + 33 -3.765625 4 C s 42 -3.765865 5 C s + 35 -2.731411 4 C py 44 2.731523 5 C py + 6 2.711575 1 N s 36 -1.717171 4 C pz + 45 -1.717348 5 C pz 2 -1.254190 1 N s + + Vector 63 Occ=0.000000D+00 E= 1.427233D+00 + MO Center= -8.9D-07, -3.2D-05, 7.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.795811 2 C pz 27 -2.795767 3 C pz + 8 2.613840 1 N py 33 2.528243 4 C s + 42 -2.527681 5 C s 35 1.685379 4 C py + 44 1.685023 5 C py 36 1.554362 4 C pz + 45 -1.554104 5 C pz 17 -1.486013 2 C py + + Vector 64 Occ=0.000000D+00 E= 1.721696D+00 + MO Center= -1.1D-06, 7.3D-06, 2.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -9.206227 6 C s 6 8.441141 1 N s + 33 8.227193 4 C s 42 8.227092 5 C s + 15 -6.261867 2 C s 24 -6.261947 3 C s + 54 -5.776387 6 C pz 35 4.750142 4 C py + 44 -4.750197 5 C py 17 -3.676082 2 C py + center of mass -------------- - x = -0.00000031 y = 0.00000029 z = 0.00821864 + x = -0.00000046 y = 0.00000017 z = 0.00821830 moments of inertia (a.u.) ------------------ - 619.952509294759 -0.000002058229 0.000008778751 - -0.000002058229 299.665197198827 0.000830821318 - 0.000008778751 0.000830821318 320.287312096011 - + 619.952484689972 0.000025472228 -0.000015789716 + 0.000025472228 299.665187760745 0.000818242050 + -0.000015789716 0.000818242050 320.287296929269 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -21.000000 42.000000 - - 1 1 0 0 -0.000002 0.000005 0.000005 -0.000011 - 1 0 1 0 -0.000008 -0.000009 -0.000009 0.000011 - 1 0 0 1 -0.771619 0.438800 0.438800 -1.649219 - + 0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000 + + 1 1 0 0 0.000000 0.000008 0.000008 -0.000016 + 1 0 1 0 -0.000008 -0.000007 -0.000007 0.000006 + 1 0 0 1 -0.771620 0.438806 0.438806 -1.649232 + 2 2 0 0 -27.822416 -13.911208 -13.911208 0.000000 - 2 1 1 0 -0.000001 -0.000001 -0.000001 0.000001 - 2 1 0 1 -0.000006 -0.000001 -0.000001 -0.000004 - 2 0 2 0 -21.317011 -106.878254 -106.878254 192.439496 - 2 0 1 1 -0.000072 0.000192 0.000192 -0.000456 - 2 0 0 2 -26.452402 -99.679144 -99.679144 172.905887 - + 2 1 1 0 -0.000002 0.000005 0.000005 -0.000012 + 2 1 0 1 -0.000000 -0.000004 -0.000004 0.000007 + 2 0 2 0 -21.317013 -106.878249 -106.878249 192.439485 + 2 0 1 1 -0.000072 0.000189 0.000189 -0.000449 + 2 0 0 2 -26.452400 -99.679144 -99.679144 172.905888 + NWChem TDDFT Module ------------------- - - + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + General Information ------------------- - No. of orbitals : 128 - Alpha orbitals : 64 - Beta orbitals : 64 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 64 + No. of orbitals : 128 + Alpha orbitals : 64 + Beta orbitals : 64 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 64 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 42 - Alpha electrons : 21 - Beta electrons : 21 - No. of roots : 2 - Max subspacesize : 4400 - Max iterations : 100 - Target root : 1 + No. of electrons : 42 + Alpha electrons : 21 + Beta electrons : 21 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 Target symmetry : a Symmetry restriction : off Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104853504 doubles - Available MA space size is 26205236 doubles + Available GA space size is 5033160704 doubles + Available MA space size is 19913300 doubles Length of a trial vector is 903 Estimated peak GA usage is 15978332 doubles Estimated peak MA usage is 3000 doubles - + 2 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -7432,63 +11263,79 @@ TDDFT/LDA geometry optimization of Pyridine with 6-31G Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 2 0 0.57E-01 0.10+100 5.4 - 2 4 0 0.10E-01 0.21E-02 5.5 - 3 8 0 0.23E-02 0.79E-04 8.6 - 4 12 0 0.67E-03 0.27E-05 8.4 - 5 16 1 0.27E-03 0.10E-06 8.5 - 6 18 2 0.98E-04 0.16E-07 5.5 + 1 2 0 0.57E-01 0.10+100 0.4 + 2 4 0 0.10E-01 0.21E-02 0.3 + 3 8 0 0.23E-02 0.79E-04 0.4 + 4 12 0 0.67E-03 0.27E-05 0.5 + 5 16 1 0.27E-03 0.10E-06 0.7 + 6 18 1 0.11E-03 0.17E-07 0.7 + 7 19 2 0.58E-04 0.16E-08 0.3 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -245.968114420410 a.u. - + + Ground state a -245.968114554178 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.107001652 a.u. 2.9117 eV + Root 1 singlet a 0.107001791 a.u. 2.9117 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00001 Y -0.00002 Z 0.00001 - Transition Moments XX 0.00000 XY -0.17742 XZ 0.00002 - Transition Moments YY -0.00001 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 21 a --- Virt. 22 a 0.99991 X + Transition Moments X -0.00001 Y -0.00002 Z -0.00001 + Transition Moments XX 0.00000 XY 0.17743 XZ -0.00003 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000002 + Magnetic Dipole 0.0000000088 + Total Oscillator Strength 0.0000000090 + + Occ. 21 a --- Virt. 22 a -0.99991 X ---------------------------------------------------------------------------- - Root 2 singlet a 0.133168040 a.u. 3.6237 eV + Root 2 singlet a 0.133167976 a.u. 3.6237 eV ---------------------------------------------------------------------------- - Transition Moments X 0.14966 Y 0.00005 Z -0.00005 - Transition Moments XX 0.00001 XY 0.00005 XZ 0.62535 - Transition Moments YY 0.00004 YZ 0.00000 ZZ 0.00002 - Dipole Oscillator Strength 0.00199 - + Transition Moments X 0.14967 Y 0.00001 Z 0.00001 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.62531 + Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00001 + Dipole Oscillator Strength 0.0019887730 + Electric Quadrupole 0.0000000049 + Magnetic Dipole 0.0000006888 + Total Oscillator Strength 0.0019894667 + Occ. 21 a --- Virt. 23 a -0.99870 X Occ. 21 a --- Virt. 25 a 0.06608 X - + Target root = 1 Target symmetry = a - Ground state energy = -245.968114420410 - Excitation energy = 0.107001651643 - Excited state energy = -245.861112768767 - - fn_civecs: ./tddftgrad_pyridine_opt.civecs_singlet - - CI vectors are stored in ./tddftgrad_pyridine_opt.civecs_ - + Ground state energy = -245.968114554178 + Excitation energy = 0.107001790618 + Excited state energy = -245.861112763560 + + stored tddft:energy -245.861112763560 + fn_civecs: + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + + CI vectors are stored in /dev/shm/tddftgrad_pyridine_opt. + + NWChem TDDFT Gradient Module ---------------------------- - - - ./tddftgrad_pyridine_opt.civecs_singlet + + + /dev/shm/tddftgrad_pyridine_opt.civecs_singlet + + + TDDFT/LDA geometry optimization of Pyridine with 6-31G - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 1095.7s wall: 1326.5s - -TDDFT Energy Check( 1) = 0.10700165139809 + Singlet roots 1 + + Start at time cpu: 86.0s wall: 74.8s + + nroot: 1 +TDDFT Energy Check( 1) = 0.10700179041619 Iterative solution of linear equations @@ -7497,22 +11344,40 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 1354.0 + Start time 75.8 iter nsub residual time ---- ------ -------- --------- - 1 1 9.13D-01 1358.8 - 2 2 6.27D-02 1363.5 - 3 3 1.94D-02 1368.1 - 4 4 5.41D-03 1372.7 - 5 5 1.17D-03 1377.4 - 6 6 2.98D-04 1381.9 - 7 7 3.67D-05 1386.4 - Dipole Moment X 0.00001 Y -0.00001 Z 1.85791 - + 1 1 9.13D-01 76.0 + 2 2 6.27D-02 76.2 + 3 3 1.94D-02 76.3 + 4 4 5.41D-03 76.5 + 5 5 1.17D-03 76.7 + 6 6 2.98D-04 76.8 + 7 7 3.67D-05 77.0 + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 0.000000 + 1 0 1 0 0.000002 + 1 0 0 1 0.208691 + + 2 2 0 0 -29.096843 + 2 1 1 0 -0.000007 + 2 1 0 1 -0.000003 + 2 0 2 0 -22.029364 + 2 0 1 1 0.000101 + 2 0 0 2 -22.953775 + + No. of electrons (tr(P*S)): 0.4200000E+02 - + Root 1 @@ -7521,23 +11386,24 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 N 0.000000 0.000002 2.409324 0.000000 0.000001 0.000060 - 2 C 0.000000 -2.288140 1.418963 0.000000 -0.000594 -0.000025 - 3 C -0.000001 2.288124 1.418957 0.000000 0.000591 -0.000024 + 1 N -0.000001 0.000002 2.409324 0.000000 0.000001 0.000061 + 2 C 0.000000 -2.288140 1.418962 -0.000000 -0.000594 -0.000025 + 3 C -0.000000 2.288124 1.418956 -0.000000 0.000591 -0.000025 4 C -0.000001 -2.318608 -1.338358 0.000000 0.000050 0.000146 - 5 C -0.000001 2.318627 -1.338364 0.000000 -0.000045 0.000146 - 6 C 0.000001 -0.000004 -2.584989 0.000000 -0.000003 -0.000773 - 7 H 0.000001 -3.931056 2.656194 0.000000 0.000069 0.000111 - 8 H 0.000001 3.931043 2.656188 0.000000 -0.000069 0.000111 - 9 H -0.000001 4.134909 -2.311472 0.000000 0.000146 0.000008 - 10 H 0.000000 -4.134891 -2.311470 0.000000 -0.000147 0.000008 - 11 H 0.000001 -0.000006 -4.661181 0.000000 0.000000 0.000231 - - TDDFT Gradient time cpu: 98.9s wall: 124.5s + 5 C -0.000001 2.318626 -1.338364 -0.000000 -0.000046 0.000146 + 6 C -0.000000 -0.000004 -2.584990 -0.000000 -0.000003 -0.000773 + 7 H -0.000000 -3.931055 2.656195 -0.000000 0.000069 0.000111 + 8 H 0.000001 3.931042 2.656189 0.000000 -0.000069 0.000111 + 9 H 0.000001 4.134910 -2.311472 -0.000000 0.000146 0.000008 + 10 H 0.000001 -4.134891 -2.311469 0.000000 -0.000146 0.000008 + 11 H 0.000000 -0.000006 -4.661181 0.000000 0.000000 0.000232 + + TDDFT Gradient time cpu: 5.8s wall: 4.9s + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -245.86111277 6.8D-06 0.00038 0.00012 0.00041 0.00121 1451.0 +@ 5 -245.86111276 6.8D-06 0.00038 0.00012 0.00041 0.00121 79.6 ok ok ok ok @@ -7546,7 +11412,7 @@ Iterative solution of linear equations -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31938 0.00032 @@ -7558,45 +11424,45 @@ Iterative solution of linear equations 7 Stretch 4 6 1.39305 0.00038 8 Stretch 4 10 1.09039 0.00013 9 Stretch 5 6 1.39307 0.00038 - 10 Stretch 5 9 1.09039 0.00012 + 10 Stretch 5 9 1.09039 0.00013 11 Stretch 6 11 1.09867 -0.00023 - 12 Bend 1 2 4 114.03716 -0.00006 - 13 Bend 1 2 7 119.61364 -0.00004 - 14 Bend 1 3 5 114.03822 -0.00006 - 15 Bend 1 3 8 119.61332 -0.00004 - 16 Bend 2 1 3 133.19152 0.00011 - 17 Bend 2 4 6 117.63226 0.00005 - 18 Bend 2 4 10 118.81420 -0.00007 - 19 Bend 3 5 6 117.63112 0.00005 - 20 Bend 3 5 9 118.81484 -0.00006 - 21 Bend 4 2 7 126.34920 0.00010 - 22 Bend 4 6 5 123.46972 -0.00008 - 23 Bend 4 6 11 118.26528 0.00004 - 24 Bend 5 3 8 126.34846 0.00010 - 25 Bend 5 6 11 118.26500 0.00004 - 26 Bend 6 4 10 123.55355 0.00002 - 27 Bend 6 5 9 123.55404 0.00002 - 28 Torsion 1 2 4 6 0.00006 0.00000 - 29 Torsion 1 2 4 10 180.00000 0.00000 - 30 Torsion 1 3 5 6 0.00000 0.00000 - 31 Torsion 1 3 5 9 -180.00000 0.00000 - 32 Torsion 2 1 3 5 -0.00005 0.00000 - 33 Torsion 2 1 3 8 -180.00000 0.00000 - 34 Torsion 2 4 6 5 -0.00011 0.00000 + 12 Bend 1 2 4 114.03717 -0.00006 + 13 Bend 1 2 7 119.61355 -0.00004 + 14 Bend 1 3 5 114.03823 -0.00006 + 15 Bend 1 3 8 119.61324 -0.00004 + 16 Bend 2 1 3 133.19148 0.00011 + 17 Bend 2 4 6 117.63229 0.00005 + 18 Bend 2 4 10 118.81418 -0.00007 + 19 Bend 3 5 6 117.63116 0.00005 + 20 Bend 3 5 9 118.81481 -0.00006 + 21 Bend 4 2 7 126.34929 0.00010 + 22 Bend 4 6 5 123.46968 -0.00008 + 23 Bend 4 6 11 118.26530 0.00004 + 24 Bend 5 3 8 126.34853 0.00010 + 25 Bend 5 6 11 118.26502 0.00004 + 26 Bend 6 4 10 123.55353 0.00002 + 27 Bend 6 5 9 123.55403 0.00002 + 28 Torsion 1 2 4 6 0.00000 -0.00000 + 29 Torsion 1 2 4 10 180.00000 -0.00000 + 30 Torsion 1 3 5 6 -0.00005 -0.00000 + 31 Torsion 1 3 5 9 -179.99994 -0.00000 + 32 Torsion 2 1 3 5 0.00000 0.00000 + 33 Torsion 2 1 3 8 -179.99993 0.00000 + 34 Torsion 2 4 6 5 -0.00006 0.00000 35 Torsion 2 4 6 11 180.00000 0.00000 36 Torsion 3 1 2 4 0.00000 0.00000 - 37 Torsion 3 1 2 7 -180.00000 0.00000 - 38 Torsion 3 5 6 4 0.00008 0.00000 + 37 Torsion 3 1 2 7 180.00000 0.00000 + 38 Torsion 3 5 6 4 0.00006 -0.00000 39 Torsion 3 5 6 11 -180.00000 0.00000 - 40 Torsion 4 6 5 9 -179.99994 0.00000 + 40 Torsion 4 6 5 9 179.99995 -0.00000 41 Torsion 5 6 4 10 -180.00000 0.00000 - 42 Torsion 6 4 2 7 -179.99992 0.00000 - 43 Torsion 6 5 3 8 179.99990 0.00000 - 44 Torsion 7 2 4 10 0.00000 0.00000 - 45 Torsion 8 3 5 9 -0.00008 0.00000 - 46 Torsion 9 5 6 11 0.00000 0.00000 - 47 Torsion 10 4 6 11 0.00007 0.00000 - + 42 Torsion 6 4 2 7 -180.00000 -0.00000 + 43 Torsion 6 5 3 8 179.99992 -0.00000 + 44 Torsion 7 2 4 10 -0.00008 -0.00000 + 45 Torsion 8 3 5 9 0.00000 -0.00000 + 46 Torsion 9 5 6 11 -0.00008 0.00000 + 47 Torsion 10 4 6 11 0.00006 -0.00000 + ---------------------- Optimization converged @@ -7605,7 +11471,7 @@ Iterative solution of linear equations Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -245.86111277 6.8D-06 0.00038 0.00012 0.00041 0.00121 1451.0 +@ 5 -245.86111276 6.8D-06 0.00038 0.00012 0.00041 0.00121 79.6 ok ok ok ok @@ -7614,7 +11480,7 @@ Iterative solution of linear equations -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31938 0.00032 @@ -7626,93 +11492,93 @@ Iterative solution of linear equations 7 Stretch 4 6 1.39305 0.00038 8 Stretch 4 10 1.09039 0.00013 9 Stretch 5 6 1.39307 0.00038 - 10 Stretch 5 9 1.09039 0.00012 + 10 Stretch 5 9 1.09039 0.00013 11 Stretch 6 11 1.09867 -0.00023 - 12 Bend 1 2 4 114.03716 -0.00006 - 13 Bend 1 2 7 119.61364 -0.00004 - 14 Bend 1 3 5 114.03822 -0.00006 - 15 Bend 1 3 8 119.61332 -0.00004 - 16 Bend 2 1 3 133.19152 0.00011 - 17 Bend 2 4 6 117.63226 0.00005 - 18 Bend 2 4 10 118.81420 -0.00007 - 19 Bend 3 5 6 117.63112 0.00005 - 20 Bend 3 5 9 118.81484 -0.00006 - 21 Bend 4 2 7 126.34920 0.00010 - 22 Bend 4 6 5 123.46972 -0.00008 - 23 Bend 4 6 11 118.26528 0.00004 - 24 Bend 5 3 8 126.34846 0.00010 - 25 Bend 5 6 11 118.26500 0.00004 - 26 Bend 6 4 10 123.55355 0.00002 - 27 Bend 6 5 9 123.55404 0.00002 - 28 Torsion 1 2 4 6 0.00006 0.00000 - 29 Torsion 1 2 4 10 180.00000 0.00000 - 30 Torsion 1 3 5 6 0.00000 0.00000 - 31 Torsion 1 3 5 9 -180.00000 0.00000 - 32 Torsion 2 1 3 5 -0.00005 0.00000 - 33 Torsion 2 1 3 8 -180.00000 0.00000 - 34 Torsion 2 4 6 5 -0.00011 0.00000 + 12 Bend 1 2 4 114.03717 -0.00006 + 13 Bend 1 2 7 119.61355 -0.00004 + 14 Bend 1 3 5 114.03823 -0.00006 + 15 Bend 1 3 8 119.61324 -0.00004 + 16 Bend 2 1 3 133.19148 0.00011 + 17 Bend 2 4 6 117.63229 0.00005 + 18 Bend 2 4 10 118.81418 -0.00007 + 19 Bend 3 5 6 117.63116 0.00005 + 20 Bend 3 5 9 118.81481 -0.00006 + 21 Bend 4 2 7 126.34929 0.00010 + 22 Bend 4 6 5 123.46968 -0.00008 + 23 Bend 4 6 11 118.26530 0.00004 + 24 Bend 5 3 8 126.34853 0.00010 + 25 Bend 5 6 11 118.26502 0.00004 + 26 Bend 6 4 10 123.55353 0.00002 + 27 Bend 6 5 9 123.55403 0.00002 + 28 Torsion 1 2 4 6 0.00000 -0.00000 + 29 Torsion 1 2 4 10 180.00000 -0.00000 + 30 Torsion 1 3 5 6 -0.00005 -0.00000 + 31 Torsion 1 3 5 9 -179.99994 -0.00000 + 32 Torsion 2 1 3 5 0.00000 0.00000 + 33 Torsion 2 1 3 8 -179.99993 0.00000 + 34 Torsion 2 4 6 5 -0.00006 0.00000 35 Torsion 2 4 6 11 180.00000 0.00000 36 Torsion 3 1 2 4 0.00000 0.00000 - 37 Torsion 3 1 2 7 -180.00000 0.00000 - 38 Torsion 3 5 6 4 0.00008 0.00000 + 37 Torsion 3 1 2 7 180.00000 0.00000 + 38 Torsion 3 5 6 4 0.00006 -0.00000 39 Torsion 3 5 6 11 -180.00000 0.00000 - 40 Torsion 4 6 5 9 -179.99994 0.00000 + 40 Torsion 4 6 5 9 179.99995 -0.00000 41 Torsion 5 6 4 10 -180.00000 0.00000 - 42 Torsion 6 4 2 7 -179.99992 0.00000 - 43 Torsion 6 5 3 8 179.99990 0.00000 - 44 Torsion 7 2 4 10 0.00000 0.00000 - 45 Torsion 8 3 5 9 -0.00008 0.00000 - 46 Torsion 9 5 6 11 0.00000 0.00000 - 47 Torsion 10 4 6 11 0.00007 0.00000 - - - + 42 Torsion 6 4 2 7 -180.00000 -0.00000 + 43 Torsion 6 5 3 8 179.99992 -0.00000 + 44 Torsion 7 2 4 10 -0.00008 -0.00000 + 45 Torsion 8 3 5 9 0.00000 -0.00000 + 46 Torsion 9 5 6 11 -0.00008 0.00000 + 47 Torsion 10 4 6 11 0.00006 -0.00000 + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 0.00000005 0.00000131 1.27495942 - 2 C 6.0000 -0.00000014 -1.21083153 0.75088306 - 3 C 6.0000 -0.00000049 1.21082298 0.75087955 - 4 C 6.0000 -0.00000070 -1.22695450 -0.70822849 - 5 C 6.0000 -0.00000031 1.22696462 -0.70823200 - 6 C 6.0000 0.00000040 -0.00000201 -1.36791722 - 7 H 1.0000 0.00000040 -2.08022561 1.40559722 - 8 H 1.0000 0.00000058 2.08021827 1.40559435 - 9 H 1.0000 -0.00000034 2.18809985 -1.22317839 - 10 H 1.0000 -0.00000013 -2.18809017 -1.22317710 - 11 H 1.0000 0.00000067 -0.00000321 -2.46659084 - + 1 N 7.0000 -0.00000029 0.00000129 1.27495944 + 2 C 6.0000 0.00000000 -1.21083175 0.75088252 + 3 C 6.0000 -0.00000017 1.21082305 0.75087903 + 4 C 6.0000 -0.00000036 -1.22695445 -0.70822844 + 5 C 6.0000 -0.00000072 1.22696432 -0.70823185 + 6 C 6.0000 -0.00000014 -0.00000205 -1.36791769 + 7 H 1.0000 -0.00000000 -2.08022504 1.40559780 + 8 H 1.0000 0.00000067 2.08021802 1.40559493 + 9 H 1.0000 0.00000029 2.18810004 -1.22317816 + 10 H 1.0000 0.00000063 -2.18809027 -1.22317694 + 11 H 1.0000 0.00000010 -0.00000317 -2.46659106 + Atomic Mass ----------- - + N 14.003070 C 12.000000 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 204.2911881065 + Effective nuclear repulsion energy (a.u.) 204.2911883016 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000109841 0.0000107359 -1.6492193883 - - + -0.0000164367 0.0000064037 -1.6492318869 + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31938 -0.02767 @@ -7721,48 +11587,48 @@ Iterative solution of linear equations 4 Stretch 2 7 1.08835 -0.00907 5 Stretch 3 5 1.45920 0.06379 6 Stretch 3 8 1.08835 -0.00907 - 7 Stretch 4 6 1.39305 -0.00279 + 7 Stretch 4 6 1.39305 -0.00278 8 Stretch 4 10 1.09039 -0.00554 9 Stretch 5 6 1.39307 -0.00277 10 Stretch 5 9 1.09039 -0.00555 11 Stretch 6 11 1.09867 0.00231 - 12 Bend 1 2 4 114.03716 -9.00861 - 13 Bend 1 2 7 119.61364 3.49338 - 14 Bend 1 3 5 114.03822 -9.00754 - 15 Bend 1 3 8 119.61332 3.49306 - 16 Bend 2 1 3 133.19152 15.34390 - 17 Bend 2 4 6 117.63226 -0.97962 - 18 Bend 2 4 10 118.81420 -1.39320 - 19 Bend 3 5 6 117.63112 -0.98076 - 20 Bend 3 5 9 118.81484 -1.39256 - 21 Bend 4 2 7 126.34920 5.51523 - 22 Bend 4 6 5 123.46972 4.63263 - 23 Bend 4 6 11 118.26528 -2.31618 - 24 Bend 5 3 8 126.34846 5.51448 - 25 Bend 5 6 11 118.26500 -2.31646 - 26 Bend 6 4 10 123.55355 2.37282 - 27 Bend 6 5 9 123.55404 2.37332 - 28 Torsion 1 2 4 6 0.00006 0.00006 + 12 Bend 1 2 4 114.03717 -9.00860 + 13 Bend 1 2 7 119.61355 3.49329 + 14 Bend 1 3 5 114.03823 -9.00754 + 15 Bend 1 3 8 119.61324 3.49298 + 16 Bend 2 1 3 133.19148 15.34386 + 17 Bend 2 4 6 117.63229 -0.97959 + 18 Bend 2 4 10 118.81418 -1.39322 + 19 Bend 3 5 6 117.63116 -0.98072 + 20 Bend 3 5 9 118.81481 -1.39259 + 21 Bend 4 2 7 126.34929 5.51531 + 22 Bend 4 6 5 123.46968 4.63259 + 23 Bend 4 6 11 118.26530 -2.31615 + 24 Bend 5 3 8 126.34853 5.51455 + 25 Bend 5 6 11 118.26502 -2.31643 + 26 Bend 6 4 10 123.55353 2.37281 + 27 Bend 6 5 9 123.55403 2.37331 + 28 Torsion 1 2 4 6 0.00000 0.00000 29 Torsion 1 2 4 10 180.00000 0.00000 - 30 Torsion 1 3 5 6 0.00000 0.00000 - 31 Torsion 1 3 5 9 -180.00000 0.00000 - 32 Torsion 2 1 3 5 -0.00005 -0.00005 - 33 Torsion 2 1 3 8 -180.00000 0.00000 - 34 Torsion 2 4 6 5 -0.00011 -0.00011 + 30 Torsion 1 3 5 6 -0.00005 -0.00005 + 31 Torsion 1 3 5 9 -179.99994 0.00006 + 32 Torsion 2 1 3 5 0.00000 0.00000 + 33 Torsion 2 1 3 8 -179.99993 0.00007 + 34 Torsion 2 4 6 5 -0.00006 -0.00006 35 Torsion 2 4 6 11 180.00000 0.00000 36 Torsion 3 1 2 4 0.00000 0.00000 - 37 Torsion 3 1 2 7 -180.00000 0.00000 - 38 Torsion 3 5 6 4 0.00008 0.00008 + 37 Torsion 3 1 2 7 180.00000 0.00000 + 38 Torsion 3 5 6 4 0.00006 0.00006 39 Torsion 3 5 6 11 -180.00000 0.00000 - 40 Torsion 4 6 5 9 -179.99994 0.00006 + 40 Torsion 4 6 5 9 179.99995 -0.00005 41 Torsion 5 6 4 10 -180.00000 0.00000 - 42 Torsion 6 4 2 7 -179.99992 0.00008 - 43 Torsion 6 5 3 8 179.99990 -0.00010 - 44 Torsion 7 2 4 10 0.00000 0.00000 - 45 Torsion 8 3 5 9 -0.00008 -0.00008 - 46 Torsion 9 5 6 11 0.00000 0.00000 - 47 Torsion 10 4 6 11 0.00007 0.00007 - + 42 Torsion 6 4 2 7 -180.00000 0.00000 + 43 Torsion 6 5 3 8 179.99992 -0.00008 + 44 Torsion 7 2 4 10 -0.00008 -0.00008 + 45 Torsion 8 3 5 9 0.00000 0.00000 + 46 Torsion 9 5 6 11 -0.00008 -0.00008 + 47 Torsion 10 4 6 11 0.00006 0.00006 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -7805,7 +11671,7 @@ Iterative solution of linear equations 6 C | 5 C | 9 H | 123.55 4 C | 6 C | 5 C | 123.47 4 C | 6 C | 11 H | 118.27 - 5 C | 6 C | 11 H | 118.26 + 5 C | 6 C | 11 H | 118.27 ------------------------------------------------------------------------------ number of included internuclear angles: 16 ============================================================================== @@ -7813,13 +11679,13 @@ Iterative solution of linear equations - Task times cpu: 1194.6s wall: 1450.8s - - + Task times cpu: 89.8s wall: 77.4s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -7830,32 +11696,38 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 7026 7044 4.13e+06 2.07e+05 2.99e+06 1222 0 1.63e+04 -number of processes/call 1.03e+00 1.36e+00 1.25e+00 2.34e+00 0.00e+00 -bytes total: 1.47e+09 6.69e+07 1.04e+09 5.21e+06 0.00e+00 1.31e+05 -bytes remote: 6.49e+08 1.73e+07 6.38e+08 -4.98e+06 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 24340296 bytes - +calls: 7157 7157 9.64e+04 4.34e+04 5.58e+04 1264 0 2080 +number of processes/call -9.04e+13 -9.91e+13 9.21e+13 0.00e+00 0.00e+00 +bytes total: 1.78e+08 1.47e+07 9.75e+07 1.44e+02 0.00e+00 1.66e+04 +bytes remote: 1.59e+08 1.05e+07 9.20e+07 -2.45e+03 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 560352 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 105, address 0x1160f240: + type of elements: double precision + number of elements: 6291456 + address of client space: 0x1160f2c0 + index for client space: 17699453 + total number of bytes: 50331784 +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 97 - current total bytes 0 0 - maximum total bytes 11872944 30484952 - maximum total K-bytes 11873 30485 - maximum total M-bytes 12 31 - - + current number of blocks 1 0 + maximum number of blocks 21 99 + current total bytes 50331784 0 + maximum total bytes 50800240 30147128 + maximum total K-bytes 50801 30148 + maximum total M-bytes 51 31 + + 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 @@ -7863,24 +11735,33 @@ MA usage statistics: 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, W. Ma, - M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, + + 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, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + 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. + Aggregate GFloating-point ops: 1683. + Aggregate GFLOPS (Real_time): 21.13 + Aggregate GFLOPS (Proc_time): 18.33 + Average GFLOPS: 0.1101 + Max GFLOPS: 0.2924 + Min GFLOPS: 3.5417E-02 - Total times cpu: 1194.6s wall: 1451.0s + Total times cpu: 91.7s wall: 79.7s