From dc2b366db500fd419dd9010f7dae18f29aa0e6f6 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Wed, 4 Oct 2017 23:52:30 +0000 Subject: [PATCH] output update --- QA/tests/bf_cis/bf_cis.out | 15177 ++++++++++++++++++++++------------- 1 file changed, 9489 insertions(+), 5688 deletions(-) diff --git a/QA/tests/bf_cis/bf_cis.out b/QA/tests/bf_cis/bf_cis.out index 90d8dcab85..e1566ae67c 100644 --- a/QA/tests/bf_cis/bf_cis.out +++ b/QA/tests/bf_cis/bf_cis.out @@ -1,5 +1,6 @@ - argument 1 = bf_cis.nw - + argument 1 = /home/scicons/cascade/apps/nwchem-6.8/QA/tests/bf_cis/bf_cis.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -42,26 +43,26 @@ task tddft optimize - - - Northwest Computational Chemistry Package (NWChem) 6.3 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2013 + + Copyright (c) 1994-2017 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 -------------- @@ -77,72 +78,73 @@ task tddft optimize Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Tue Aug 26 16:50:01 2014 + hostname = g1198 + program = /home/scicons/cascade/apps/nwchem-6.8/bin/LINUX64/nwchem + date = Wed Oct 4 10:49:12 2017 - compiled = Tue_Aug_26_14:53:02_2014 - source = /home/niri/nwchem/nwchem-6.5 - nwchem branch = Development - nwchem revision = 26025 - ga revision = 10501 - input = bf_cis.nw + compiled = Tue_Oct_03_10:04:36_2017 + source = /home/scicons/cascade/apps/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29529 + ga revision = N/A + input = /home/scicons/cascade/apps/nwchem-6.8/QA/tests/bf_cis/bf_cis.nw prefix = bf_cis. - data base = ./bf_cis.db + data base = /scratch/bf_cis.db status = startup - nproc = 4 - time left = -1s + nproc = 64 + time left = 111046s Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /scratch + 0 scratch = /scratch + + + 0 ppn 16 + + NWChem Input Module ------------------- - - + + CIS/6-31G* BF Optimization -------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 0.00000000 0.00000000 -0.77142857 2 F 9.0000 0.00000000 0.00000000 0.42857143 - + Atomic Mass ----------- - + B 11.009310 F 18.998400 - + Effective nuclear repulsion energy (a.u.) 19.8441468375 @@ -151,15 +153,15 @@ task tddft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 2 geometry B 0.00000000 0.00000000 -0.77142857 F 0.00000000 0.00000000 0.42857143 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -172,9 +174,6 @@ task tddft optimize - library name resolved from: environment - library file name is: - Basis "ao basis" -> "" (cartesian) ----- B (Boron) @@ -182,26 +181,26 @@ task tddft optimize Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.06888230E+03 0.001866 - 1 S 3.10649570E+02 0.014252 + 1 S 3.10649570E+02 0.014251 1 S 7.06830330E+01 0.069552 1 S 1.98610800E+01 0.232573 1 S 6.29930480E+00 0.467079 1 S 2.12702700E+00 0.363431 - + 2 S 4.72797100E+00 -0.130394 2 S 1.19033770E+00 -0.130789 2 S 3.59411700E-01 1.130944 - + 3 P 4.72797100E+00 0.074598 3 P 1.19033770E+00 0.307847 3 P 3.59411700E-01 0.743457 - + 4 S 1.26751200E-01 1.000000 - + 5 P 1.26751200E-01 1.000000 - + 6 D 6.00000000E-01 1.000000 - + F (Fluorine) ------------ Exponent Coefficients @@ -212,21 +211,21 @@ task tddft optimize 1 S 6.73974453E+01 0.233186 1 S 2.15199573E+01 0.471267 1 S 7.40310130E+00 0.356619 - + 2 S 2.08479528E+01 -0.108507 2 S 4.80830834E+00 -0.146452 2 S 1.34406986E+00 1.128689 - + 3 P 2.08479528E+01 0.071629 3 P 4.80830834E+00 0.345912 3 P 1.34406986E+00 0.722470 - + 4 S 3.58151393E-01 1.000000 - + 5 P 3.58151393E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -238,17 +237,17 @@ task tddft optimize tddft_input: filename not found; default name will be used - - + + NWChem Geometry Optimization ---------------------------- - - - - + + + + CIS/6-31G* BF Optimization - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -272,30 +271,30 @@ task tddft optimize Energy Minimization ------------------- - + Using diagonal initial Hessian -------- 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 B 5.0000 0.00000000 0.00000000 -0.77142857 2 F 9.0000 0.00000000 0.00000000 0.42857143 - + Atomic Mass ----------- - + B 11.009310 F 18.998400 - + Effective nuclear repulsion energy (a.u.) 19.8441468375 @@ -304,15 +303,15 @@ task tddft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -324,7 +323,7 @@ task tddft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -339,20 +338,20 @@ task tddft optimize Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -361,21 +360,21 @@ task tddft optimize dE on: start ASAP start dE off: 2 iters 30 iters 30 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: -123.89842052 - + Non-variational initial energy ------------------------------ @@ -384,41 +383,29 @@ task tddft optimize 2-e energy = 66.390382 HOMO = -0.296944 LUMO = 0.087669 - - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 - - #quartets = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.0777723378 -1.44D+02 1.14D-02 1.84D-01 0.2 - d= 0,ls=0.0,diis 2 -124.0943641942 -1.66D-02 3.06D-03 5.77D-02 0.2 - d= 0,ls=0.0,diis 3 -124.0987208713 -4.36D-03 1.28D-03 1.14D-03 0.2 - d= 0,ls=0.0,diis 4 -124.0989019689 -1.81D-04 3.03D-04 2.73D-05 0.2 - d= 0,ls=0.0,diis 5 -124.0989086280 -6.66D-06 5.77D-05 1.01D-06 0.2 - d= 0,ls=0.0,diis 6 -124.0989088933 -2.65D-07 1.10D-05 4.45D-08 0.2 - d= 0,ls=0.0,diis 7 -124.0989089047 -1.14D-08 8.34D-07 9.07D-10 0.2 + d= 0,ls=0.0,diis 1 -124.0777723379 -1.44D+02 1.14D-02 1.84D-01 0.5 + d= 0,ls=0.0,diis 2 -124.0943641942 -1.66D-02 3.06D-03 5.77D-02 0.5 + d= 0,ls=0.0,diis 3 -124.0987208713 -4.36D-03 1.28D-03 1.14D-03 0.5 + d= 0,ls=0.0,diis 4 -124.0989019690 -1.81D-04 3.03D-04 2.73D-05 0.5 + d= 0,ls=0.0,diis 5 -124.0989086281 -6.66D-06 5.77D-05 1.01D-06 0.6 + d= 0,ls=0.0,diis 6 -124.0989088934 -2.65D-07 1.10D-05 4.45D-08 0.6 + d= 0,ls=0.0,diis 7 -124.0989089047 -1.14D-08 8.34D-07 9.07D-10 0.6 - Total DFT energy = -124.098908904677 - One electron energy = -210.769157034007 - Coulomb energy = 80.802010452841 - Exchange-Corr. energy = -13.975909161000 + Total DFT energy = -124.098908904735 + One electron energy = -210.769157034115 + Coulomb energy = 80.802010452883 + Exchange-Corr. energy = -13.975909160992 Nuclear repulsion energy = 19.844146837489 Numeric. integr. density = 0.000000000000 @@ -426,102 +413,124 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Total iterative time = 0.1s - + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.639036D+01 - MO Center= 2.4D-17, -3.8D-18, 4.3D-01, r^2= 1.2D-02 + MO Center= -5.2D-18, 8.2D-18, 4.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994291 2 F s - + Vector 2 Occ=2.000000D+00 E=-7.676776D+00 - MO Center= -1.4D-17, -2.0D-17, -7.7D-01, r^2= 4.0D-02 + MO Center= 1.5D-17, -1.3D-17, -7.7D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996876 1 B s - + Vector 3 Occ=2.000000D+00 E=-1.724059D+00 - MO Center= 2.1D-16, 2.5D-16, 3.0D-01, r^2= 3.5D-01 + MO Center= -2.9D-16, -2.3D-16, 3.0D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.540613 2 F s 21 0.335033 2 F s - 16 -0.222181 2 F s - + 16 -0.222181 2 F s 5 0.137469 1 B pz + 2 0.100212 1 B s 20 -0.091797 2 F pz + 1 -0.074254 1 B s 15 0.045118 1 B dzz + 30 0.045294 2 F dzz 25 0.031966 2 F dxx + Vector 4 Occ=2.000000D+00 E=-8.689448D-01 - MO Center= -6.7D-17, -5.6D-17, 4.4D-01, r^2= 4.8D-01 + MO Center= -3.9D-16, -2.3D-16, 4.4D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.604053 2 F pz 24 0.314645 2 F pz 21 0.294811 2 F s 5 -0.223492 1 B pz - 2 -0.197124 1 B s - + 2 -0.197124 1 B s 17 0.123143 2 F s + 1 0.110291 1 B s 16 -0.059152 2 F s + 15 -0.057894 1 B dzz 6 -0.045324 1 B s + Vector 5 Occ=2.000000D+00 E=-7.572113D-01 - MO Center= -8.7D-17, -1.6D-16, 3.4D-01, r^2= 5.2D-01 + MO Center= -8.1D-16, 2.1D-17, 3.4D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.553912 2 F px 22 0.381759 2 F px - 19 0.309817 2 F py 23 0.213527 2 F py - + 19 0.632251 2 F py 23 0.435751 2 F py + 4 0.129718 1 B py 14 0.060299 1 B dyz + 18 0.055351 2 F px 29 -0.053691 2 F dyz + 8 0.042000 1 B py 22 0.038148 2 F px + Vector 6 Occ=2.000000D+00 E=-7.572113D-01 - MO Center= -4.7D-17, -7.1D-17, 3.4D-01, r^2= 5.2D-01 + MO Center= 4.1D-16, 2.1D-16, 3.4D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.553912 2 F py 23 0.381759 2 F py - 18 -0.309817 2 F px 22 -0.213527 2 F px - + 18 0.632251 2 F px 22 0.435751 2 F px + 3 0.129718 1 B px 12 0.060299 1 B dxz + 19 -0.055351 2 F py 27 -0.053691 2 F dxz + 7 0.042000 1 B px 23 -0.038148 2 F py + Vector 7 Occ=2.000000D+00 E=-3.839155D-01 - MO Center= -7.3D-17, -1.0D-16, -1.2D+00, r^2= 1.2D+00 + MO Center= 5.1D-17, 6.8D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.713529 1 B s 5 -0.316722 1 B pz 2 0.259944 1 B s 1 -0.181998 1 B s - + 9 -0.139285 1 B pz 20 0.132412 2 F pz + 21 -0.107853 2 F s 24 0.088610 2 F pz + 17 -0.053595 2 F s 15 -0.028087 1 B dzz + Vector 8 Occ=0.000000D+00 E= 1.457320D-01 - MO Center= -5.1D-17, 1.3D-16, -8.0D-01, r^2= 2.1D+00 + MO Center= -5.2D-16, 2.0D-15, -8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.783275 1 B py 4 0.364829 1 B py - 23 -0.297565 2 F py 19 -0.223948 2 F py - + 8 0.789110 1 B py 4 0.367547 1 B py + 23 -0.299781 2 F py 19 -0.225617 2 F py + 7 0.085047 1 B px 3 0.039613 1 B px + 22 -0.032309 2 F px + Vector 9 Occ=0.000000D+00 E= 1.457320D-01 - MO Center= 3.5D-17, -1.1D-17, -8.0D-01, r^2= 2.1D+00 + MO Center= 1.2D-15, -3.5D-16, -8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.783275 1 B px 3 0.364829 1 B px - 22 -0.297565 2 F px 18 -0.223948 2 F px - + 7 0.789110 1 B px 3 0.367547 1 B px + 22 -0.299781 2 F px 18 -0.225617 2 F px + 8 -0.085047 1 B py 4 -0.039613 1 B py + 23 0.032309 2 F py + Vector 10 Occ=0.000000D+00 E= 3.035318D-01 - MO Center= -1.4D-16, 5.7D-17, -5.0D-01, r^2= 3.2D+00 + MO Center= -2.6D-15, -3.7D-15, -5.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -1.470250 2 F s 9 1.360345 1 B pz 6 1.105938 1 B s 24 0.274196 2 F pz - 2 -0.165673 1 B s - + 2 -0.165673 1 B s 5 0.143317 1 B pz + 25 0.107925 2 F dxx 28 0.107925 2 F dyy + 16 0.099339 2 F s 30 0.067583 2 F dzz + Vector 11 Occ=0.000000D+00 E= 6.201945D-01 - MO Center= 6.5D-16, 6.2D-15, -7.3D-01, r^2= 2.1D+00 + MO Center= -7.4D-14, 1.3D-15, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.186883 1 B py 8 -1.044868 1 B py - + 3 1.192303 1 B px 7 -1.049640 1 B px + 27 -0.121617 2 F dxz 18 -0.053577 2 F px + Vector 12 Occ=0.000000D+00 E= 6.201945D-01 - MO Center= -2.5D-16, -1.5D-16, -7.3D-01, r^2= 2.1D+00 + MO Center= -1.3D-15, -9.2D-14, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.186883 1 B px 7 -1.044868 1 B px - + 4 1.192303 1 B py 8 -1.049640 1 B py + 29 -0.121617 2 F dyz 19 -0.053577 2 F py + Vector 13 Occ=0.000000D+00 E= 6.339211D-01 - MO Center= -2.2D-16, -6.6D-15, -1.4D+00, r^2= 2.0D+00 + MO Center= 7.7D-14, 9.3D-14, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.611798 1 B s 2 -1.395930 1 B s 5 0.603228 1 B pz 9 -0.498546 1 B pz - 21 -0.173145 2 F s - + 21 -0.173145 2 F s 10 -0.110842 1 B dxx + 13 -0.110842 1 B dyy 20 -0.066519 2 F pz + 24 0.058288 2 F pz 15 -0.055713 1 B dzz + Vector 14 Occ=0.000000D+00 E= 9.435476D-01 - MO Center= -5.3D-16, 1.3D-16, -4.3D-01, r^2= 1.1D+00 + MO Center= 5.6D-16, -1.9D-16, -4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.962534 1 B pz 2 0.730503 1 B s @@ -529,9 +538,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.436914 2 F pz 15 -0.352217 1 B dzz 17 -0.220114 2 F s 21 0.217580 2 F s 10 0.189428 1 B dxx 13 0.189428 1 B dyy - + Vector 15 Occ=0.000000D+00 E= 1.310389D+00 - MO Center= -2.7D-16, 8.4D-16, 8.2D-01, r^2= 1.2D+00 + MO Center= -2.9D-16, -6.6D-16, 8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.544757 2 F s 24 1.412207 2 F pz @@ -539,20 +548,145 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.762449 1 B pz 25 -0.526119 2 F dxx 28 -0.526119 2 F dyy 20 -0.522100 2 F pz 30 -0.491926 2 F dzz 15 0.451481 1 B dzz - + Vector 16 Occ=0.000000D+00 E= 1.458707D+00 - MO Center= 1.8D-15, -5.9D-15, -6.3D-01, r^2= 9.1D-01 + MO Center= -7.2D-15, -3.1D-15, -6.3D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.596932 1 B dxy 26 0.456638 2 F dxy - + 10 0.725080 1 B dxx 13 -0.725080 1 B dyy + 11 -0.668757 1 B dxy 25 0.207335 2 F dxx + 28 -0.207335 2 F dyy 26 -0.191229 2 F dxy + Vector 17 Occ=0.000000D+00 E= 1.458707D+00 - MO Center= 4.1D-15, -2.4D-15, -6.3D-01, r^2= 9.1D-01 + MO Center= -5.7D-15, 1.2D-15, -6.3D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.798466 1 B dxx 13 -0.798466 1 B dyy - 25 0.228319 2 F dxx 28 -0.228319 2 F dyy - + 11 1.450161 1 B dxy 26 0.414669 2 F dxy + 10 0.334378 1 B dxx 13 -0.334378 1 B dyy + 25 0.095614 2 F dxx 28 -0.095614 2 F dyy + + Vector 18 Occ=0.000000D+00 E= 1.504166D+00 + MO Center= 8.5D-15, 1.1D-15, 1.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.982062 2 F py 19 0.906979 2 F py + 14 -0.505379 1 B dyz 8 0.226523 1 B py + 22 -0.123955 2 F px 18 0.114478 2 F px + 4 0.089698 1 B py 12 -0.063789 1 B dxz + 29 0.029910 2 F dyz 7 0.028592 1 B px + + Vector 19 Occ=0.000000D+00 E= 1.504166D+00 + MO Center= 5.6D-15, -3.7D-16, 1.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.982062 2 F px 18 0.906979 2 F px + 12 -0.505379 1 B dxz 7 0.226523 1 B px + 23 0.123955 2 F py 19 -0.114478 2 F py + 3 0.089698 1 B px 14 0.063789 1 B dyz + 27 0.029910 2 F dxz 8 -0.028592 1 B py + + Vector 20 Occ=0.000000D+00 E= 1.609213D+00 + MO Center= -1.8D-16, -2.4D-16, -2.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.425251 1 B dxz 22 -0.707191 2 F px + 27 -0.555880 2 F dxz 7 0.301854 1 B px + 14 -0.283078 1 B dyz 18 0.241013 2 F px + 23 0.140460 2 F py 3 -0.122750 1 B px + 29 0.110407 2 F dyz 8 -0.059953 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.609213D+00 + MO Center= 4.5D-16, 4.2D-16, -2.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.425251 1 B dyz 23 -0.707191 2 F py + 29 -0.555880 2 F dyz 8 0.301854 1 B py + 12 0.283078 1 B dxz 19 0.241013 2 F py + 22 -0.140460 2 F px 4 -0.122750 1 B py + 27 -0.110407 2 F dxz 7 0.059953 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.866290D+00 + MO Center= -7.9D-16, 1.5D-15, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.954799 2 F s 17 -1.972005 2 F s + 6 -1.189232 1 B s 30 -1.175177 2 F dzz + 9 -0.952133 1 B pz 24 -0.917320 2 F pz + 25 -0.532417 2 F dxx 28 -0.532417 2 F dyy + 2 -0.482603 1 B s 5 -0.418884 1 B pz + + Vector 23 Occ=0.000000D+00 E= 2.146852D+00 + MO Center= 2.4D-15, 7.2D-16, 2.9D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.844039 2 F dxx 28 -0.844039 2 F dyy + 10 -0.363776 1 B dxx 13 0.363776 1 B dyy + 26 -0.162146 2 F dxy 11 0.069884 1 B dxy + + Vector 24 Occ=0.000000D+00 E= 2.146852D+00 + MO Center= -2.5D-15, -1.5D-15, 2.9D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.688078 2 F dxy 11 -0.727553 1 B dxy + 25 0.081073 2 F dxx 28 -0.081073 2 F dyy + 10 -0.034942 1 B dxx 13 0.034942 1 B dyy + + Vector 25 Occ=0.000000D+00 E= 2.306462D+00 + MO Center= 8.1D-16, -6.6D-17, -5.3D-01, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.989367 1 B dzz 20 0.768785 2 F pz + 10 -0.697432 1 B dxx 13 -0.697432 1 B dyy + 17 -0.607826 2 F s 2 0.441253 1 B s + 5 0.406861 1 B pz 24 -0.244089 2 F pz + 6 0.191223 1 B s 30 -0.174024 2 F dzz + + Vector 26 Occ=0.000000D+00 E= 2.738331D+00 + MO Center= 3.0D-16, 1.9D-16, 4.1D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 2.059627 2 F dyz 14 1.654600 1 B dyz + 23 -0.681320 2 F py 4 0.517369 1 B py + 19 0.128078 2 F py 8 0.106149 1 B py + + Vector 27 Occ=0.000000D+00 E= 2.738331D+00 + MO Center= -7.8D-16, 3.6D-16, 4.1D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 2.059627 2 F dxz 12 1.654600 1 B dxz + 22 -0.681320 2 F px 3 0.517369 1 B px + 18 0.128078 2 F px 7 0.106149 1 B px + + Vector 28 Occ=0.000000D+00 E= 3.615253D+00 + MO Center= -4.0D-16, 5.0D-17, -6.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.548439 1 B dzz 21 -1.972961 2 F s + 5 1.830250 1 B pz 24 1.764159 2 F pz + 2 -1.604909 1 B s 10 1.285524 1 B dxx + 13 1.285524 1 B dyy 30 -1.156199 2 F dzz + 1 0.544566 1 B s 17 0.443457 2 F s + + Vector 29 Occ=0.000000D+00 E= 3.844595D+00 + MO Center= -5.4D-16, -3.8D-17, 3.5D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.591218 1 B s 21 -1.812254 2 F s + 5 1.770787 1 B pz 24 1.747926 2 F pz + 10 -1.532282 1 B dxx 13 -1.532282 1 B dyy + 30 -1.479309 2 F dzz 17 0.704274 2 F s + 15 -0.606851 1 B dzz 25 0.311155 2 F dxx + + Vector 30 Occ=0.000000D+00 E= 4.584721D+00 + MO Center= -1.0D-15, -9.4D-16, 2.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 9.580983 2 F s 25 -3.001181 2 F dxx + 28 -3.001181 2 F dyy 17 -2.266036 2 F s + 30 -2.176923 2 F dzz 24 -1.444836 2 F pz + 2 -1.205581 1 B s 6 -1.089679 1 B s + 9 -0.871865 1 B pz 5 -0.819145 1 B pz + center of mass -------------- @@ -563,79 +697,76 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35.843007043022 0.000000000000 0.000000000000 0.000000000000 35.843007043022 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.469163 0.234582 0.234582 0.000000 - + 2 2 0 0 -7.274867 -3.637434 -3.637434 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -7.274867 -3.637434 -3.637434 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -10.426528 -13.477727 -13.477727 16.528926 - - - Parallel integral file used 4 records with 0 large values - + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -650,82 +781,98 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.38E-01 0.14E-01 0.2 - 3 9 0 0.10E-01 0.92E-03 0.1 - 4 12 0 0.25E-02 0.66E-04 0.1 - 5 15 0 0.56E-03 0.25E-05 0.1 - 6 18 2 0.12E-03 0.13E-06 0.1 - 7 19 3 0.31E-04 0.38E-08 0.1 + 1 3 0 0.11E+00 0.10+100 0.0 + 2 6 0 0.38E-01 0.14E-01 0.0 + 3 9 0 0.10E-01 0.92E-03 0.0 + 4 12 0 0.25E-02 0.66E-04 0.0 + 5 15 0 0.56E-03 0.25E-05 0.0 + 6 18 2 0.12E-03 0.13E-06 0.0 + 7 19 3 0.31E-04 0.38E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.098908904677 a.u. - + + Ground state a -124.098908904735 a.u. + ---------------------------------------------------------------------------- Root 1 singlet a 0.260537845 a.u. 7.0896 eV ---------------------------------------------------------------------------- - Transition Moments X -0.43815 Y -1.31696 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.92898 - Transition Moments YY 0.00000 YZ 2.79227 ZZ 0.00000 - Dipole Oscillator Strength 0.33459 - - Occ. 4 a --- Virt. 8 a 0.06764 - Occ. 7 a --- Virt. 8 a 0.97276 - Occ. 7 a --- Virt. 9 a 0.15606 - Occ. 7 a --- Virt. 11 a 0.13664 + Transition Moments X -1.35081 Y -0.31884 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 2.86405 + Transition Moments YY -0.00000 YZ 0.67603 ZZ 0.00000 + Dipole Oscillator Strength 0.3345926717 + Electric Quadrupole 0.0000008155 + Magnetic Dipole 0.0000034373 + Total Oscillator Strength 0.3345969246 + + Occ. 4 a --- Virt. 9 a 0.06460 + Occ. 7 a --- Virt. 8 a 0.32777 + Occ. 7 a --- Virt. 9 a 0.92908 + Occ. 7 a --- Virt. 11 a 0.13591 ---------------------------------------------------------------------------- Root 2 singlet a 0.260537845 a.u. 7.0896 eV ---------------------------------------------------------------------------- - Transition Moments X -1.31696 Y 0.43815 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.79227 - Transition Moments YY 0.00000 YZ -0.92898 ZZ 0.00000 - Dipole Oscillator Strength 0.33459 - - Occ. 4 a --- Virt. 9 a 0.06764 - Occ. 7 a --- Virt. 8 a -0.15606 - Occ. 7 a --- Virt. 9 a 0.97276 - Occ. 7 a --- Virt. 12 a 0.13664 + Transition Moments X -0.31884 Y 1.35081 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.67603 + Transition Moments YY 0.00000 YZ -2.86405 ZZ -0.00000 + Dipole Oscillator Strength 0.3345926717 + Electric Quadrupole 0.0000008155 + Magnetic Dipole 0.0000034373 + Total Oscillator Strength 0.3345969246 + + Occ. 4 a --- Virt. 8 a -0.06460 + Occ. 7 a --- Virt. 8 a -0.92908 + Occ. 7 a --- Virt. 9 a 0.32777 + Occ. 7 a --- Virt. 12 a -0.13591 ---------------------------------------------------------------------------- Root 3 singlet a 0.439212623 a.u. 11.9516 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -1.18322 - Transition Moments XX -0.76993 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.76993 YZ 0.00000 ZZ 5.04872 - Dipole Oscillator Strength 0.40993 - - Occ. 5 a --- Virt. 8 a 0.05243 - Occ. 5 a --- Virt. 9 a 0.06590 - Occ. 6 a --- Virt. 8 a 0.06590 - Occ. 6 a --- Virt. 9 a -0.05243 - Occ. 7 a --- Virt. 10 a 0.99130 - + Transition Moments X -0.00000 Y -0.00000 Z 1.18322 + Transition Moments XX 0.76993 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.76993 YZ 0.00000 ZZ -5.04872 + Dipole Oscillator Strength 0.4099339884 + Electric Quadrupole 0.0000050919 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4099390803 + + Occ. 5 a --- Virt. 8 a -0.08420 + Occ. 6 a --- Virt. 9 a -0.08420 + Occ. 7 a --- Virt. 10 a -0.99130 + Target root = 1 Target symmetry = none - Ground state energy = -124.098908904677 - Excitation energy = 0.260537844644 - Excited state energy = -123.838371060033 - - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet - + Ground state energy = -124.098908904735 + Excitation energy = 0.260537844650 + Excited state energy = -123.838371060085 + + stored tddft:energy -123.838371060085 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + + CI vectors are stored in /scratch/bf_cis.civecs_singlet + + NWChem TDDFT Gradient Module ---------------------------- - - - ./bf_cis.civecs_singlet + + + /scratch/bf_cis.civecs_singlet + + + CIS/6-31G* BF Optimization - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 1.3s wall: 2.4s - -TDDFT Energy Check( 1) = 0.26053784464394 + Singlet roots 1 + + Start at time cpu: 0.5s wall: 0.9s + + nroot: 1 +TDDFT Energy Check( 1) = 0.26053784464998 Iterative solution of linear equations @@ -734,20 +881,38 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 3.1 + Start time 1.0 iter nsub residual time ---- ------ -------- --------- - 1 1 4.96D-02 3.3 - 2 2 2.84D-02 3.4 - 3 3 4.62D-03 3.6 - 4 4 4.21D-04 3.7 - 5 5 5.70D-05 3.9 - Dipole Moment X 0.00000 Y 0.00000 Z -0.01136 - + 1 1 5.52D-02 1.0 + 2 2 3.05D-02 1.1 + 3 3 5.10D-03 1.1 + 4 4 4.21D-04 1.1 + 5 5 7.78D-05 1.1 + + 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 -0.011364 + + 2 2 0 0 -8.965086 + 2 1 1 0 -0.483576 + 2 1 0 1 0.000000 + 2 0 2 0 -7.030516 + 2 0 1 1 0.000000 + 2 0 0 2 -8.565328 + + No. of electrons (tr(P*S)): 0.1400000E+02 - + Root 1 @@ -756,24 +921,24 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 B 0.000000 0.000000 -1.457789 0.000000 0.000000 0.151546 + 1 B 0.000000 0.000000 -1.457789 -0.000000 -0.000000 0.151546 2 F 0.000000 0.000000 0.809883 0.000000 0.000000 -0.151546 - - TDDFT Gradient time cpu: 2.1s wall: 2.3s + + TDDFT Gradient time cpu: 0.3s wall: 0.3s @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -123.83837106 0.0D+00 0.15155 0.08750 0.00000 0.00000 4.7 +@ 0 -123.83837106 0.0D+00 0.15155 0.08750 0.00000 0.00000 1.2 - + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -785,7 +950,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -800,20 +965,20 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -822,170 +987,182 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 3.4 - Time prior to 1st pass: 3.4 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.0877395046 -1.42D+02 8.57D-03 8.57D-02 3.5 - d= 0,ls=0.0,diis 2 -124.0970278150 -9.29D-03 2.17D-03 4.07D-03 3.5 - d= 0,ls=0.0,diis 3 -124.0974878963 -4.60D-04 6.46D-04 1.01D-03 3.5 - d= 0,ls=0.0,diis 4 -124.0975740064 -8.61D-05 1.64D-04 3.12D-05 3.5 - d= 0,ls=0.0,diis 5 -124.0975784669 -4.46D-06 4.17D-05 7.28D-07 3.5 - d= 0,ls=0.0,diis 6 -124.0975786402 -1.73D-07 6.75D-06 3.56D-08 3.5 + d= 0,ls=0.0,diis 1 -124.0877395073 -1.42D+02 8.57D-03 8.57D-02 1.3 + d= 0,ls=0.0,diis 2 -124.0970278176 -9.29D-03 2.17D-03 4.07D-03 1.3 + d= 0,ls=0.0,diis 3 -124.0974878990 -4.60D-04 6.46D-04 1.01D-03 1.3 + d= 0,ls=0.0,diis 4 -124.0975740091 -8.61D-05 1.64D-04 3.12D-05 1.3 + d= 0,ls=0.0,diis 5 -124.0975784695 -4.46D-06 4.17D-05 7.28D-07 1.3 + d= 0,ls=0.0,diis 6 -124.0975786428 -1.73D-07 6.75D-06 3.56D-08 1.3 - Total DFT energy = -124.097578640179 - One electron energy = -207.052715897530 - Coulomb energy = 79.111410579624 - Exchange-Corr. energy = -13.908428926889 - Nuclear repulsion energy = 17.752155604617 + Total DFT energy = -124.097578642823 + One electron energy = -207.052715900874 + Coulomb energy = 79.111410583594 + Exchange-Corr. energy = -13.908428929965 + Nuclear repulsion energy = 17.752155604423 Numeric. integr. density = 0.000000000000 Total iterative time = 0.1s - + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.635402D+01 - MO Center= 2.8D-19, -9.2D-18, 5.0D-01, r^2= 1.2D-02 + MO Center= 6.6D-19, 1.1D-18, 5.0D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994377 2 F s - + Vector 2 Occ=2.000000D+00 E=-7.709806D+00 - MO Center= -8.5D-18, 2.5D-18, -8.4D-01, r^2= 4.0D-02 + MO Center= -2.1D-17, -9.9D-18, -8.4D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997080 1 B s - + Vector 3 Occ=2.000000D+00 E=-1.646665D+00 - MO Center= 2.4D-18, 6.9D-17, 3.9D-01, r^2= 3.7D-01 + MO Center= -1.6D-16, 4.1D-16, 3.9D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.536451 2 F s 21 0.405424 2 F s - 16 -0.224679 2 F s - + 16 -0.224679 2 F s 5 0.092519 1 B pz + 2 0.067728 1 B s 20 -0.065691 2 F pz + 1 -0.053624 1 B s 30 0.042266 2 F dzz + 15 0.031302 1 B dzz 25 0.027615 2 F dxx + Vector 4 Occ=2.000000D+00 E=-8.067599D-01 - MO Center= -7.1D-17, 2.7D-18, 4.3D-01, r^2= 5.8D-01 + MO Center= 4.1D-16, 1.0D-16, 4.3D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.580967 2 F pz 24 0.351223 2 F pz 21 0.231227 2 F s 2 -0.197016 1 B s - 5 -0.183760 1 B pz - + 5 -0.183760 1 B pz 17 0.111641 2 F s + 1 0.110409 1 B s 6 -0.080361 1 B s + 16 -0.053646 2 F s 15 -0.046175 1 B dzz + Vector 5 Occ=2.000000D+00 E=-7.015199D-01 - MO Center= -4.9D-18, -2.3D-16, 4.2D-01, r^2= 5.2D-01 + MO Center= -2.3D-16, 3.8D-17, 4.2D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.494055 2 F py 18 -0.400384 2 F px - 23 0.353561 2 F py 22 -0.286527 2 F px - + 18 0.586008 2 F px 22 0.419365 2 F px + 19 -0.246966 2 F py 23 -0.176737 2 F py + 3 0.097953 1 B px 7 0.050231 1 B px + 12 0.047953 1 B dxz 27 -0.044062 2 F dxz + 4 -0.041281 1 B py + Vector 6 Occ=2.000000D+00 E=-7.015199D-01 - MO Center= 4.3D-17, -8.9D-17, 4.2D-01, r^2= 5.2D-01 + MO Center= 6.6D-16, -3.2D-16, 4.2D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.494055 2 F px 19 0.400384 2 F py - 22 0.353561 2 F px 23 0.286527 2 F py - + 19 0.586008 2 F py 23 0.419365 2 F py + 18 0.246966 2 F px 22 0.176737 2 F px + 4 0.097953 1 B py 8 0.050231 1 B py + 14 0.047953 1 B dyz 29 -0.044062 2 F dyz + 3 0.041281 1 B px + Vector 7 Occ=2.000000D+00 E=-4.031398D-01 - MO Center= -2.1D-17, 6.0D-17, -1.2D+00, r^2= 1.2D+00 + MO Center= 1.8D-16, -2.3D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.682551 1 B s 5 -0.298051 1 B pz 2 0.292278 1 B s 1 -0.186053 1 B s - 20 0.170007 2 F pz - + 20 0.170007 2 F pz 9 -0.142291 1 B pz + 24 0.129954 2 F pz 21 -0.091110 2 F s + 17 -0.046495 2 F s 15 -0.027161 1 B dzz + Vector 8 Occ=0.000000D+00 E= 1.172345D-01 - MO Center= -6.8D-18, 1.8D-17, -8.5D-01, r^2= 2.0D+00 + MO Center= -8.4D-16, 3.9D-16, -8.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.720840 1 B py 4 0.387848 1 B py - 23 -0.248163 2 F py 19 -0.199031 2 F py - 7 -0.179502 1 B px - + 7 0.692821 1 B px 3 0.372773 1 B px + 8 -0.268012 1 B py 22 -0.238517 2 F px + 18 -0.191294 2 F px 4 -0.144204 1 B py + 23 0.092268 2 F py 19 0.074001 2 F py + Vector 9 Occ=0.000000D+00 E= 1.172345D-01 - MO Center= 6.6D-18, 2.0D-16, -8.5D-01, r^2= 2.0D+00 + MO Center= 1.7D-15, 7.3D-16, -8.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.720840 1 B px 3 0.387848 1 B px - 22 -0.248163 2 F px 18 -0.199031 2 F px - 8 0.179502 1 B py - + 8 0.692821 1 B py 4 0.372773 1 B py + 7 0.268012 1 B px 23 -0.238517 2 F py + 19 -0.191294 2 F py 3 0.144204 1 B px + 22 -0.092268 2 F px 18 -0.074001 2 F px + Vector 10 Occ=0.000000D+00 E= 2.921504D-01 - MO Center= -7.2D-17, 6.5D-17, -6.2D-01, r^2= 3.0D+00 + MO Center= 5.9D-16, -3.0D-16, -6.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -1.303960 2 F s 9 1.294154 1 B pz 6 0.977840 1 B s 24 0.352951 2 F pz - 5 0.182095 1 B pz - + 5 0.182095 1 B pz 2 -0.149921 1 B s + 20 0.125799 2 F pz 16 0.096374 2 F s + 25 0.094746 2 F dxx 28 0.094746 2 F dyy + Vector 11 Occ=0.000000D+00 E= 6.123288D-01 - MO Center= -1.1D-14, 4.2D-15, -8.4D-01, r^2= 2.1D+00 + MO Center= 1.3D-14, -5.6D-15, -8.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.103381 1 B px 7 -1.006220 1 B px - 4 -0.453516 1 B py 8 0.413580 1 B py - + 3 1.094945 1 B px 7 -0.998527 1 B px + 4 -0.473520 1 B py 8 0.431823 1 B py + 27 -0.089822 2 F dxz 22 0.042852 2 F px + 29 0.038844 2 F dyz 12 0.038578 1 B dxz + Vector 12 Occ=0.000000D+00 E= 6.123288D-01 - MO Center= -3.0D-15, -7.4D-15, -8.4D-01, r^2= 2.1D+00 + MO Center= -5.9D-15, -1.3D-14, -8.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.103381 1 B py 8 -1.006220 1 B py - 3 0.453516 1 B px 7 -0.413580 1 B px - + 4 1.094945 1 B py 8 -0.998527 1 B py + 3 0.473520 1 B px 7 -0.431823 1 B px + 29 -0.089822 2 F dyz 23 0.042852 2 F py + 27 -0.038844 2 F dxz 14 0.038578 1 B dyz + Vector 13 Occ=0.000000D+00 E= 6.166804D-01 - MO Center= 1.4D-14, 3.1D-15, -1.4D+00, r^2= 2.1D+00 + MO Center= -8.2D-15, 1.9D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.675107 1 B s 2 -1.496919 1 B s 5 0.502114 1 B pz 9 -0.423660 1 B pz - + 21 -0.134378 2 F s 10 -0.102335 1 B dxx + 13 -0.102335 1 B dyy 20 -0.065520 2 F pz + 15 -0.062927 1 B dzz 1 0.040415 1 B s + Vector 14 Occ=0.000000D+00 E= 7.783137D-01 - MO Center= 8.7D-17, 3.6D-17, -4.4D-01, r^2= 1.3D+00 + MO Center= 5.7D-16, -8.2D-16, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.093677 1 B pz 9 -0.816867 1 B pz 2 0.767525 1 B s 6 -0.575193 1 B s 20 0.389938 2 F pz 21 0.362350 2 F s 17 -0.220050 2 F s 15 -0.204613 1 B dzz - 24 0.197803 2 F pz - + 24 0.197803 2 F pz 25 -0.103938 2 F dxx + Vector 15 Occ=0.000000D+00 E= 1.328431D+00 - MO Center= 1.1D-15, -1.7D-16, 8.1D-01, r^2= 1.4D+00 + MO Center= 2.2D-16, 9.0D-16, 8.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.272919 2 F s 17 -1.230823 2 F s @@ -993,25 +1170,143 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.600546 2 F dyy 30 -0.598731 2 F dzz 20 -0.541144 2 F pz 15 0.500920 1 B dzz 2 0.474857 1 B s 5 0.458448 1 B pz - + Vector 16 Occ=0.000000D+00 E= 1.444420D+00 - MO Center= 1.9D-15, -5.6D-16, -2.5D-01, r^2= 1.2D+00 + MO Center= 1.2D-15, -8.2D-16, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.011723 1 B dyz 19 -0.660772 2 F py - 23 0.572501 2 F py 12 -0.347365 1 B dxz - 29 -0.245475 2 F dyz 18 0.226870 2 F px - 22 -0.196562 2 F px - + 12 0.999086 1 B dxz 18 -0.652519 2 F px + 22 0.565350 2 F px 14 -0.382196 1 B dyz + 19 0.249618 2 F py 27 -0.242409 2 F dxz + 23 -0.216272 2 F py 3 -0.110761 1 B px + 29 0.092732 2 F dyz 7 -0.070847 1 B px + Vector 17 Occ=0.000000D+00 E= 1.444420D+00 - MO Center= 1.7D-16, -1.2D-15, -2.5D-01, r^2= 1.2D+00 + MO Center= 7.8D-15, 4.8D-16, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.011723 1 B dxz 18 -0.660772 2 F px - 22 0.572501 2 F px 14 0.347365 1 B dyz - 27 -0.245475 2 F dxz 19 -0.226870 2 F py - 23 0.196562 2 F py - + 14 0.999086 1 B dyz 19 -0.652519 2 F py + 23 0.565350 2 F py 12 0.382196 1 B dxz + 18 -0.249618 2 F px 29 -0.242409 2 F dyz + 22 0.216272 2 F px 4 -0.110761 1 B py + 27 -0.092732 2 F dxz 8 -0.070847 1 B py + + Vector 18 Occ=0.000000D+00 E= 1.467357D+00 + MO Center= -8.0D-16, 3.3D-15, -7.5D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.828718 1 B dxx 13 -0.828718 1 B dyy + 25 0.178205 2 F dxx 28 -0.178205 2 F dyy + + Vector 19 Occ=0.000000D+00 E= 1.467357D+00 + MO Center= -5.6D-15, -1.7D-15, -7.5D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.657436 1 B dxy 26 0.356411 2 F dxy + + Vector 20 Occ=0.000000D+00 E= 1.615885D+00 + MO Center= -1.0D-15, -6.4D-16, 2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.978676 1 B dxz 22 -0.922239 2 F px + 18 0.590545 2 F px 27 -0.530798 2 F dxz + 14 -0.379308 1 B dyz 23 0.357435 2 F py + 7 0.288678 1 B px 19 -0.228879 2 F py + 29 0.205723 2 F dyz 8 -0.111884 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.615885D+00 + MO Center= -3.4D-15, -1.5D-15, 2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.978676 1 B dyz 23 -0.922239 2 F py + 19 0.590545 2 F py 29 -0.530798 2 F dyz + 12 0.379308 1 B dxz 22 -0.357435 2 F px + 8 0.288678 1 B py 18 0.228879 2 F px + 27 -0.205723 2 F dxz 7 0.111884 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.881587D+00 + MO Center= -1.1D-16, -9.2D-16, 2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.456228 2 F s 17 -1.865401 2 F s + 30 -1.159929 2 F dzz 6 -1.091621 1 B s + 24 -1.068768 2 F pz 9 -0.858344 1 B pz + 25 -0.503591 2 F dxx 28 -0.503591 2 F dyy + 5 -0.355176 1 B pz 20 0.337984 2 F pz + + Vector 23 Occ=0.000000D+00 E= 2.068420D+00 + MO Center= 1.0D-16, -7.9D-17, -5.7D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.952641 1 B dzz 21 -0.698288 2 F s + 20 0.659220 2 F pz 10 -0.653163 1 B dxx + 13 -0.653163 1 B dyy 6 0.395567 1 B s + 9 0.348214 1 B pz 2 0.212954 1 B s + 5 0.182891 1 B pz 24 -0.173134 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139465D+00 + MO Center= -4.6D-16, 1.7D-16, 4.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.705115 2 F dxy 11 -0.536053 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139465D+00 + MO Center= 4.0D-16, -6.7D-17, 4.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.852558 2 F dxx 28 -0.852558 2 F dyy + 10 -0.268026 1 B dxx 13 0.268026 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.604490D+00 + MO Center= -5.7D-16, -4.4D-16, 8.9D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.629232 2 F dyz 14 1.218117 1 B dyz + 27 0.882625 2 F dxz 12 0.659907 1 B dxz + 23 -0.454262 2 F py 4 0.268410 1 B py + 22 -0.246094 2 F px 19 0.153796 2 F py + 3 0.145409 1 B px 8 0.104112 1 B py + + Vector 27 Occ=0.000000D+00 E= 2.604490D+00 + MO Center= -2.0D-16, 7.9D-17, 8.9D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.629232 2 F dxz 12 1.218117 1 B dxz + 29 -0.882625 2 F dyz 14 -0.659907 1 B dyz + 22 -0.454262 2 F px 3 0.268410 1 B px + 23 0.246094 2 F py 18 0.153796 2 F px + 4 -0.145409 1 B py 7 0.104112 1 B px + + Vector 28 Occ=0.000000D+00 E= 3.449113D+00 + MO Center= 2.4D-17, -6.7D-20, 1.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.643883 2 F s 24 -1.924165 2 F pz + 5 -1.797568 1 B pz 2 -1.585834 1 B s + 30 1.408366 2 F dzz 17 -1.100845 2 F s + 15 -1.017148 1 B dzz 25 -0.630471 2 F dxx + 28 -0.630471 2 F dyy 10 0.424548 1 B dxx + + Vector 29 Occ=0.000000D+00 E= 3.665208D+00 + MO Center= -1.8D-17, -3.1D-17, -9.2D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.053142 1 B s 15 -2.448521 1 B dzz + 10 -1.954372 1 B dxx 13 -1.954372 1 B dyy + 1 -0.475185 1 B s 24 -0.465558 2 F pz + 5 -0.454119 1 B pz 30 0.344142 2 F dzz + 21 0.268233 2 F s 6 0.244090 1 B s + + Vector 30 Occ=0.000000D+00 E= 4.422264D+00 + MO Center= 9.3D-17, 1.9D-17, 3.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.436284 2 F s 25 -2.808510 2 F dxx + 28 -2.808510 2 F dyy 30 -2.187205 2 F dzz + 17 -1.931065 2 F s 24 -1.109187 2 F pz + 6 -0.962260 1 B s 9 -0.774658 1 B pz + 16 -0.667090 2 F s 5 -0.569687 1 B pz + center of mass -------------- @@ -1019,82 +1314,82 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 44.788561015387 0.000000000000 0.000000000000 - 0.000000000000 44.788561015387 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 44.788561016366 -0.000000000000 -0.000000000000 + -0.000000000000 44.788561016366 -0.000000000000 + -0.000000000000 -0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + + 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 0.167923 -0.183271 -0.183271 0.534464 - + 2 2 0 0 -7.301999 -3.651000 -3.651000 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 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -7.301999 -3.651000 -3.651000 0.000000 - 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 -10.415772 -15.545162 -15.545162 20.674553 - - - Parallel integral file used 4 records with 0 large values - + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -1109,68 +1404,82 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.50E-01 0.14E-01 0.2 - 3 9 0 0.21E-01 0.27E-02 0.1 - 4 12 0 0.62E-02 0.34E-03 0.2 - 5 15 0 0.16E-02 0.22E-04 0.2 - 6 18 2 0.28E-03 0.98E-06 0.1 - 7 19 3 0.40E-04 0.17E-07 0.1 + 1 3 0 0.18E+00 0.10+100 0.0 + 2 6 0 0.55E-01 0.41E-01 0.0 + 3 9 0 0.13E-01 0.18E-02 0.0 + 4 12 0 0.35E-02 0.13E-03 0.0 + 5 15 0 0.10E-02 0.81E-05 0.0 + 6 18 2 0.24E-03 0.54E-06 0.0 + 7 19 2 0.23E-03 0.36E-07 0.0 + 8 20 2 0.11E-03 0.37E-07 0.0 + 9 21 3 0.61E-04 0.42E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.097578640179 a.u. - + + Ground state a -124.097578642823 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.245024050 a.u. 6.6674 eV + Root 1 singlet a 0.245024051 a.u. 6.6674 eV ---------------------------------------------------------------------------- - Transition Moments X -0.65892 Y 1.15224 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.48604 - Transition Moments YY 0.00000 YZ -2.59861 ZZ 0.00000 - Dipole Oscillator Strength 0.28780 - - Occ. 4 a --- Virt. 8 a -0.08165 - Occ. 7 a --- Virt. 8 a -0.94718 - Occ. 7 a --- Virt. 9 a 0.26767 - Occ. 7 a --- Virt. 11 a 0.10858 - Occ. 7 a --- Virt. 12 a -0.08450 + Transition Moments X -1.01435 Y -0.85612 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00001 XZ 2.28763 + Transition Moments YY 0.00000 YZ 1.93076 ZZ 0.00001 + Dipole Oscillator Strength 0.2877952833 + Electric Quadrupole 0.0000007020 + Magnetic Dipole 0.0000034664 + Total Oscillator Strength 0.2877994516 + + Occ. 4 a --- Virt. 9 a 0.07444 + Occ. 7 a --- Virt. 8 a 0.47248 + Occ. 7 a --- Virt. 9 a 0.86346 + Occ. 7 a --- Virt. 11 a 0.06128 + Occ. 7 a --- Virt. 12 a 0.12318 ---------------------------------------------------------------------------- - Root 2 singlet a 0.245024050 a.u. 6.6674 eV + Root 2 singlet a 0.245024051 a.u. 6.6674 eV ---------------------------------------------------------------------------- - Transition Moments X 1.15224 Y 0.65892 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -2.59861 - Transition Moments YY 0.00000 YZ -1.48604 ZZ 0.00000 - Dipole Oscillator Strength 0.28780 - - Occ. 4 a --- Virt. 9 a -0.08165 - Occ. 7 a --- Virt. 8 a -0.26767 - Occ. 7 a --- Virt. 9 a -0.94718 - Occ. 7 a --- Virt. 11 a -0.08450 - Occ. 7 a --- Virt. 12 a -0.10858 + Transition Moments X -0.85612 Y 1.01435 Z 0.00000 + Transition Moments XX -0.00001 XY 0.00000 XZ 1.93077 + Transition Moments YY 0.00001 YZ -2.28762 ZZ 0.00000 + Dipole Oscillator Strength 0.2877953237 + Electric Quadrupole 0.0000007020 + Magnetic Dipole 0.0000034663 + Total Oscillator Strength 0.2877994919 + + Occ. 4 a --- Virt. 8 a 0.07444 + Occ. 7 a --- Virt. 8 a 0.86346 + Occ. 7 a --- Virt. 9 a -0.47248 + Occ. 7 a --- Virt. 11 a 0.12318 + Occ. 7 a --- Virt. 12 a -0.06129 ---------------------------------------------------------------------------- - Root 3 singlet a 0.437709350 a.u. 11.9107 eV + Root 3 singlet a 0.437709351 a.u. 11.9107 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -1.17931 - Transition Moments XX -0.69123 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.69123 YZ 0.00000 ZZ 5.26342 - Dipole Oscillator Strength 0.40583 - - Occ. 5 a --- Virt. 8 a 0.13812 - Occ. 5 a --- Virt. 9 a -0.06452 - Occ. 6 a --- Virt. 8 a 0.06452 - Occ. 6 a --- Virt. 9 a 0.13812 - Occ. 7 a --- Virt. 10 a 0.97162 - Occ. 7 a --- Virt. 14 a 0.07777 - + Transition Moments X 0.00001 Y 0.00001 Z 1.17930 + Transition Moments XX 0.69126 XY -0.00002 XZ -0.00000 + Transition Moments YY 0.69123 YZ -0.00001 ZZ -5.26339 + Dipole Oscillator Strength 0.4058310325 + Electric Quadrupole 0.0000052781 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4058363106 + + Occ. 5 a --- Virt. 8 a -0.15243 + Occ. 6 a --- Virt. 9 a -0.15233 + Occ. 7 a --- Virt. 10 a -0.97162 + Occ. 7 a --- Virt. 14 a -0.07777 + Target root = 1 Target symmetry = none - Ground state energy = -124.097578640179 - Excitation energy = 0.245024050337 - Excited state energy = -123.852554589842 + Ground state energy = -124.097578642823 + Excitation energy = 0.245024050557 + Excited state energy = -123.852554592265 + + stored tddft:energy -123.852554592265 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet + CI vectors are stored in /scratch/bf_cis.civecs_singlet Line search: step= 1.00 grad=-4.0D-02 hess= 2.6D-02 energy= -123.852555 mode=downhill new step= 0.77 predicted energy= -123.853953 @@ -1178,41 +1487,41 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- 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 B 5.0000 0.00000000 0.00000000 -0.82583730 - 2 F 9.0000 0.00000000 0.00000000 0.48298015 - + 1 B 5.0000 -0.00000000 -0.00000000 -0.82583730 + 2 F 9.0000 0.00000000 0.00000000 0.48298016 + Atomic Mass ----------- - + B 11.009310 F 18.998400 + - - Effective nuclear repulsion energy (a.u.) 18.1942685932 + Effective nuclear repulsion energy (a.u.) 18.1942684569 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4112703224 - - + 0.0000000000 0.0000000000 0.4112703595 + + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -1224,7 +1533,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1239,20 +1548,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -1261,165 +1570,181 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 4.6 - Time prior to 1st pass: 4.6 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1006240048 -1.42D+02 1.72D-03 3.43D-03 4.7 - d= 0,ls=0.0,diis 2 -124.1010094785 -3.85D-04 4.42D-04 2.09D-04 4.7 - d= 0,ls=0.0,diis 3 -124.1010324624 -2.30D-05 1.47D-04 5.36D-05 4.7 - d= 0,ls=0.0,diis 4 -124.1010371815 -4.72D-06 3.56D-05 1.25D-06 4.7 - d= 0,ls=0.0,diis 5 -124.1010373979 -2.16D-07 8.40D-06 4.86D-08 4.7 + d= 0,ls=0.0,diis 1 -124.1006240043 -1.42D+02 1.72D-03 3.43D-03 1.8 + d= 0,ls=0.0,diis 2 -124.1010094776 -3.85D-04 4.42D-04 2.09D-04 1.8 + d= 0,ls=0.0,diis 3 -124.1010324616 -2.30D-05 1.47D-04 5.36D-05 1.8 + d= 0,ls=0.0,diis 4 -124.1010371806 -4.72D-06 3.56D-05 1.25D-06 1.8 + d= 0,ls=0.0,diis 5 -124.1010373971 -2.16D-07 8.40D-06 4.86D-08 1.8 - Total DFT energy = -124.101037397920 - One electron energy = -207.839005776524 - Coulomb energy = 79.465258759076 - Exchange-Corr. energy = -13.921558973668 - Nuclear repulsion energy = 18.194268593195 + Total DFT energy = -124.101037397086 + One electron energy = -207.839005534104 + Coulomb energy = 79.465258649614 + Exchange-Corr. energy = -13.921558969512 + Nuclear repulsion energy = 18.194268456915 Numeric. integr. density = 0.000000000000 Total iterative time = 0.1s - + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636270D+01 - MO Center= -1.7D-18, 2.4D-18, 4.8D-01, r^2= 1.2D-02 + MO Center= -5.4D-20, -1.8D-19, 4.8D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994361 2 F s - + Vector 2 Occ=2.000000D+00 E=-7.702239D+00 - MO Center= 4.3D-19, 2.3D-18, -8.3D-01, r^2= 4.0D-02 + MO Center= 3.4D-17, 2.8D-17, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997044 1 B s - + Vector 3 Occ=2.000000D+00 E=-1.663528D+00 - MO Center= -4.3D-17, -1.2D-17, 3.7D-01, r^2= 3.7D-01 + MO Center= 2.3D-16, 2.9D-15, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.537478 2 F s 21 0.391691 2 F s - 16 -0.224036 2 F s - + 16 -0.224036 2 F s 5 0.101183 1 B pz + 2 0.073375 1 B s 20 -0.071207 2 F pz + 1 -0.057898 1 B s 30 0.043138 2 F dzz + 15 0.034336 1 B dzz 25 0.028673 2 F dxx + Vector 4 Occ=2.000000D+00 E=-8.210897D-01 - MO Center= 3.1D-17, 4.4D-17, 4.3D-01, r^2= 5.5D-01 + MO Center= -1.1D-16, 1.8D-16, 4.3D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.586504 2 F pz 24 0.344143 2 F pz 21 0.244187 2 F s 2 -0.195187 1 B s - 5 -0.191969 1 B pz - + 5 -0.191969 1 B pz 17 0.114074 2 F s + 1 0.110185 1 B s 6 -0.071015 1 B s + 16 -0.055021 2 F s 15 -0.049030 1 B dzz + Vector 5 Occ=2.000000D+00 E=-7.137874D-01 - MO Center= 6.5D-17, 1.3D-16, 4.0D-01, r^2= 5.2D-01 + MO Center= 5.6D-16, 1.4D-16, 4.0D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.618813 2 F py 23 0.439605 2 F py - + 18 0.631915 2 F px 22 0.448913 2 F px + 3 0.110722 1 B px 19 -0.068674 2 F py + 12 0.053495 1 B dxz 7 0.051659 1 B px + 23 -0.048786 2 F py 27 -0.048979 2 F dxz + Vector 6 Occ=2.000000D+00 E=-7.137874D-01 - MO Center= 2.8D-16, -1.5D-16, 4.0D-01, r^2= 5.2D-01 + MO Center= -3.1D-16, -3.0D-15, 4.0D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.618813 2 F px 22 0.439605 2 F px - + 19 0.631915 2 F py 23 0.448913 2 F py + 4 0.110722 1 B py 18 0.068674 2 F px + 14 0.053495 1 B dyz 8 0.051659 1 B py + 22 0.048786 2 F px 29 -0.048979 2 F dyz + Vector 7 Occ=2.000000D+00 E=-3.986634D-01 - MO Center= -6.4D-17, -6.9D-17, -1.2D+00, r^2= 1.2D+00 + MO Center= -9.1D-16, -4.5D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.690114 1 B s 5 -0.302537 1 B pz 2 0.285293 1 B s 1 -0.185249 1 B s - 20 0.160898 2 F pz - + 20 0.160898 2 F pz 9 -0.141729 1 B pz + 24 0.120238 2 F pz 21 -0.095049 2 F s + 17 -0.048347 2 F s 15 -0.027536 1 B dzz + Vector 8 Occ=0.000000D+00 E= 1.234502D-01 - MO Center= 6.1D-17, 1.1D-16, -8.4D-01, r^2= 2.0D+00 + MO Center= 3.0D-15, -7.5D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.741940 1 B py 4 0.387931 1 B py - 23 -0.261848 2 F py 19 -0.207199 2 F py - + 7 0.703045 1 B px 3 0.367595 1 B px + 8 -0.269759 1 B py 22 -0.248121 2 F px + 18 -0.196337 2 F px 4 -0.141047 1 B py + 23 0.095205 2 F py 19 0.075335 2 F py + Vector 9 Occ=0.000000D+00 E= 1.234502D-01 - MO Center= 4.0D-17, 1.2D-17, -8.4D-01, r^2= 2.0D+00 + MO Center= 8.6D-16, 1.5D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.741940 1 B px 3 0.387931 1 B px - 22 -0.261848 2 F px 18 -0.207199 2 F px - + 8 0.703045 1 B py 4 0.367595 1 B py + 7 0.269759 1 B px 23 -0.248121 2 F py + 19 -0.196337 2 F py 3 0.141047 1 B px + 22 -0.095205 2 F px 18 -0.075335 2 F px + Vector 10 Occ=0.000000D+00 E= 2.957213D-01 - MO Center= -1.4D-16, 1.2D-17, -6.0D-01, r^2= 3.1D+00 + MO Center= -8.3D-16, -1.3D-16, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -1.347939 2 F s 9 1.314416 1 B pz 6 1.014013 1 B s 24 0.337187 2 F pz 5 0.170408 1 B pz 2 -0.159664 1 B s - + 20 0.109798 2 F pz 25 0.098297 2 F dxx + 28 0.098297 2 F dyy 16 0.097346 2 F s + Vector 11 Occ=0.000000D+00 E= 6.139996D-01 - MO Center= -6.8D-16, 3.1D-15, -8.1D-01, r^2= 2.1D+00 + MO Center= -1.8D-14, 9.9D-15, -8.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.151161 1 B py 8 -1.043503 1 B py - 3 -0.311334 1 B px 7 0.282218 1 B px - + 3 1.040144 1 B px 7 -0.942869 1 B px + 4 -0.583266 1 B py 8 0.528719 1 B py + 27 -0.089999 2 F dxz 29 0.050467 2 F dyz + 12 0.033608 1 B dxz 22 0.032638 2 F px + 18 -0.028618 2 F px + Vector 12 Occ=0.000000D+00 E= 6.139996D-01 - MO Center= -4.0D-17, 8.1D-17, -8.1D-01, r^2= 2.1D+00 + MO Center= 3.7D-15, 6.3D-15, -8.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.151161 1 B px 7 -1.043503 1 B px - 4 0.311334 1 B py 8 -0.282218 1 B py - + 4 1.040144 1 B py 8 -0.942869 1 B py + 3 0.583266 1 B px 7 -0.528719 1 B px + 29 -0.089999 2 F dyz 27 -0.050467 2 F dxz + 14 0.033608 1 B dyz 23 0.032638 2 F py + 19 -0.028618 2 F py + Vector 13 Occ=0.000000D+00 E= 6.208113D-01 - MO Center= 1.0D-15, -3.0D-15, -1.4D+00, r^2= 2.1D+00 + MO Center= 1.3D-14, -1.5D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.656846 1 B s 2 -1.475748 1 B s 5 0.527164 1 B pz 9 -0.446792 1 B pz - + 21 -0.136848 2 F s 10 -0.103385 1 B dxx + 13 -0.103385 1 B dyy 20 -0.064424 2 F pz + 15 -0.062531 1 B dzz 1 0.040740 1 B s + Vector 14 Occ=0.000000D+00 E= 8.117261D-01 - MO Center= 4.4D-17, -6.3D-17, -4.3D-01, r^2= 1.3D+00 + MO Center= 3.7D-16, -6.7D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.073828 1 B pz 2 0.784454 1 B s 9 -0.773080 1 B pz 6 -0.573173 1 B s 20 0.401363 2 F pz 21 0.323486 2 F s 15 -0.232947 1 B dzz 17 -0.225173 2 F s - 24 0.200810 2 F pz - + 24 0.200810 2 F pz 10 0.113235 1 B dxx + Vector 15 Occ=0.000000D+00 E= 1.323010D+00 - MO Center= -5.0D-16, 5.2D-16, 8.2D-01, r^2= 1.3D+00 + MO Center= -1.3D-16, -1.8D-17, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.100377 2 F s 17 -1.177033 2 F s @@ -1427,23 +1752,148 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.579087 2 F dyy 30 -0.577885 2 F dzz 2 0.559453 1 B s 20 -0.542886 2 F pz 5 0.526082 1 B pz 15 0.506864 1 B dzz - + Vector 16 Occ=0.000000D+00 E= 1.459489D+00 - MO Center= -5.5D-15, 9.5D-17, -2.0D-01, r^2= 1.2D+00 + MO Center= -1.3D-14, -2.3D-14, -2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.984525 1 B dyz 19 -0.719690 2 F py - 23 0.641005 2 F py 29 -0.223540 2 F dyz - 12 -0.220890 1 B dxz 18 0.161471 2 F px - + 12 0.953809 1 B dxz 18 -0.697236 2 F px + 22 0.621007 2 F px 14 -0.329137 1 B dyz + 19 0.240600 2 F py 27 -0.216566 2 F dxz + 23 -0.214295 2 F py 3 -0.112254 1 B px + 7 -0.087907 1 B px 29 0.074732 2 F dyz + Vector 17 Occ=0.000000D+00 E= 1.459489D+00 - MO Center= -3.0D-15, 7.3D-17, -2.0D-01, r^2= 1.2D+00 + MO Center= -2.8D-15, 5.4D-15, -2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.984525 1 B dxz 18 -0.719690 2 F px - 22 0.641005 2 F px 27 -0.223540 2 F dxz - 14 0.220890 1 B dyz 19 -0.161471 2 F py - + 14 0.953809 1 B dyz 19 -0.697236 2 F py + 23 0.621007 2 F py 12 0.329137 1 B dxz + 18 -0.240600 2 F px 29 -0.216566 2 F dyz + 22 0.214295 2 F px 4 -0.112254 1 B py + 8 -0.087907 1 B py 27 -0.074732 2 F dxz + + Vector 18 Occ=0.000000D+00 E= 1.466113D+00 + MO Center= -7.6D-15, 1.2D-14, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.614151 1 B dxy 26 0.373210 2 F dxy + 10 -0.159335 1 B dxx 13 0.159335 1 B dyy + 25 -0.036840 2 F dxx 28 0.036840 2 F dyy + + Vector 19 Occ=0.000000D+00 E= 1.466113D+00 + MO Center= 2.3D-14, 8.0D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.807075 1 B dxx 13 -0.807075 1 B dyy + 11 0.318670 1 B dxy 25 0.186605 2 F dxx + 28 -0.186605 2 F dyy 26 0.073680 2 F dxy + + Vector 20 Occ=0.000000D+00 E= 1.610784D+00 + MO Center= 1.6D-15, -1.0D-15, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.089900 1 B dxz 22 -0.949585 2 F px + 18 0.575869 2 F px 27 -0.559950 2 F dxz + 7 0.312356 1 B px 14 -0.228768 1 B dyz + 23 0.199316 2 F py 19 -0.120874 2 F py + 29 0.117532 2 F dyz 3 -0.093133 1 B px + + Vector 21 Occ=0.000000D+00 E= 1.610784D+00 + MO Center= -2.4D-16, -9.9D-16, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.089900 1 B dyz 23 -0.949585 2 F py + 19 0.575869 2 F py 29 -0.559950 2 F dyz + 8 0.312356 1 B py 12 0.228768 1 B dxz + 22 -0.199316 2 F px 18 0.120874 2 F px + 27 -0.117532 2 F dxz 4 -0.093133 1 B py + + Vector 22 Occ=0.000000D+00 E= 1.877380D+00 + MO Center= 5.8D-17, 1.8D-16, 1.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.613771 2 F s 17 -1.905113 2 F s + 30 -1.165478 2 F dzz 6 -1.127845 1 B s + 24 -1.039709 2 F pz 9 -0.890969 1 B pz + 25 -0.518150 2 F dxx 28 -0.518150 2 F dyy + 5 -0.376312 1 B pz 15 -0.304694 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.115685D+00 + MO Center= -3.0D-17, 1.2D-17, -5.6D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.958030 1 B dzz 20 0.691566 2 F pz + 10 -0.662383 1 B dxx 13 -0.662383 1 B dyy + 21 -0.462204 2 F s 6 0.334298 1 B s + 9 0.295673 1 B pz 2 0.266355 1 B s + 5 0.227905 1 B pz 17 -0.213050 2 F s + + Vector 24 Occ=0.000000D+00 E= 2.139250D+00 + MO Center= 2.6D-16, 1.1D-15, 3.8D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.697680 2 F dxy 11 -0.577760 1 B dxy + 25 0.062940 2 F dxx 28 -0.062940 2 F dyy + + Vector 25 Occ=0.000000D+00 E= 2.139250D+00 + MO Center= -3.7D-15, 3.7D-16, 3.8D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.848840 2 F dxx 28 -0.848840 2 F dyy + 10 -0.288880 1 B dxx 13 0.288880 1 B dyy + 26 -0.125880 2 F dxy 11 0.042840 1 B dxy + + Vector 26 Occ=0.000000D+00 E= 2.633742D+00 + MO Center= -3.0D-17, 1.1D-16, 7.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.757940 2 F dxz 12 1.340626 1 B dxz + 29 0.699529 2 F dyz 14 0.533469 1 B dyz + 22 -0.510872 2 F px 3 0.321128 1 B px + 23 -0.203289 2 F py 18 0.156063 2 F px + 4 0.127785 1 B py 7 0.108236 1 B px + + Vector 27 Occ=0.000000D+00 E= 2.633742D+00 + MO Center= -4.4D-16, -3.8D-16, 7.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.757940 2 F dyz 14 1.340626 1 B dyz + 27 -0.699529 2 F dxz 12 -0.533469 1 B dxz + 23 -0.510872 2 F py 4 0.321128 1 B py + 22 0.203289 2 F px 19 0.156063 2 F py + 3 -0.127785 1 B px 8 0.108236 1 B py + + Vector 28 Occ=0.000000D+00 E= 3.510212D+00 + MO Center= -1.5D-17, 1.4D-18, 1.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.705042 2 F s 24 -2.089788 2 F pz + 5 -2.003238 1 B pz 30 1.529984 2 F dzz + 15 -1.401991 1 B dzz 2 -1.146376 1 B s + 17 -1.059289 2 F s 25 -0.590000 2 F dxx + 28 -0.590000 2 F dyy 6 -0.206093 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.670980D+00 + MO Center= -1.6D-17, 3.4D-17, -8.5D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.261036 1 B s 15 -2.252628 1 B dzz + 10 -1.992191 1 B dxx 13 -1.992191 1 B dyy + 1 -0.456549 1 B s 6 0.278269 1 B s + 20 -0.169965 2 F pz 17 0.154558 2 F s + 5 -0.149921 1 B pz 21 -0.135965 2 F s + + Vector 30 Occ=0.000000D+00 E= 4.453085D+00 + MO Center= 1.5D-17, 1.9D-18, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.667308 2 F s 25 -2.848720 2 F dxx + 28 -2.848720 2 F dyy 30 -2.194683 2 F dzz + 17 -1.999111 2 F s 24 -1.169055 2 F pz + 6 -0.990897 1 B s 9 -0.797496 1 B pz + 16 -0.674484 2 F s 5 -0.614167 1 B pz + center of mass -------------- @@ -1451,82 +1901,82 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 42.638321319856 0.000000000000 0.000000000000 - 0.000000000000 42.638321319856 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 42.638321958601 -0.000000000000 -0.000000000000 + -0.000000000000 42.638321958601 -0.000000000000 + -0.000000000000 -0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + 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 0.240843 -0.085213 -0.085213 0.411270 - + 1 0 0 1 0.240843 -0.085214 -0.085214 0.411270 + 2 2 0 0 -7.298103 -3.649052 -3.649052 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 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -7.298103 -3.649052 -3.649052 0.000000 - 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 -10.431881 -15.053267 -15.053267 19.674653 - - - Parallel integral file used 4 records with 0 large values - + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -1541,81 +1991,100 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.45E-01 0.14E-01 0.1 - 3 9 0 0.18E-01 0.21E-02 0.2 - 4 12 0 0.50E-02 0.23E-03 0.2 - 5 15 0 0.12E-02 0.13E-04 0.1 - 6 18 2 0.22E-03 0.58E-06 0.2 - 7 19 3 0.37E-04 0.11E-07 0.1 + 1 3 0 0.67E-01 0.10+100 0.0 + 2 6 0 0.73E-02 0.22E-02 0.0 + 3 9 0 0.62E-02 0.91E-04 0.0 + 4 12 0 0.32E-02 0.45E-04 0.0 + 5 15 2 0.21E-02 0.23E-04 0.0 + 6 16 2 0.69E-03 0.51E-05 0.0 + 7 17 2 0.23E-03 0.34E-06 0.0 + 8 18 3 0.40E-04 0.15E-07 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.101037397920 a.u. - + + Ground state a -124.101037397086 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.248013166 a.u. 6.7488 eV + Root 1 singlet a 0.248013165 a.u. 6.7488 eV ---------------------------------------------------------------------------- - Transition Moments X 0.22924 Y 1.32139 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.50971 - Transition Moments YY 0.00000 YZ -2.93810 ZZ 0.00000 - Dipole Oscillator Strength 0.29739 - - Occ. 4 a --- Virt. 8 a -0.08123 - Occ. 7 a --- Virt. 8 a -0.98442 - Occ. 7 a --- Virt. 11 a -0.12573 - Occ. 7 a --- Virt. 12 a -0.05856 + Transition Moments X -0.97054 Y -0.92556 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 2.15799 + Transition Moments YY 0.00000 YZ 2.05797 ZZ -0.00000 + Dipole Oscillator Strength 0.2973854362 + Electric Quadrupole 0.0000007224 + Magnetic Dipole 0.0000034599 + Total Oscillator Strength 0.2973896185 + + Occ. 4 a --- Virt. 9 a 0.07342 + Occ. 7 a --- Virt. 8 a 0.42174 + Occ. 7 a --- Virt. 9 a 0.88951 + Occ. 7 a --- Virt. 12 a 0.13259 ---------------------------------------------------------------------------- - Root 2 singlet a 0.248013166 a.u. 6.7488 eV + Root 2 singlet a 0.248013165 a.u. 6.7488 eV ---------------------------------------------------------------------------- - Transition Moments X -1.32139 Y 0.22924 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.93810 - Transition Moments YY 0.00000 YZ -0.50971 ZZ 0.00000 - Dipole Oscillator Strength 0.29739 - - Occ. 4 a --- Virt. 9 a 0.08123 - Occ. 7 a --- Virt. 9 a 0.98442 - Occ. 7 a --- Virt. 11 a -0.05856 - Occ. 7 a --- Virt. 12 a 0.12573 + Transition Moments X -0.92556 Y 0.97054 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 2.05797 + Transition Moments YY 0.00000 YZ -2.15800 ZZ 0.00000 + Dipole Oscillator Strength 0.2973849134 + Electric Quadrupole 0.0000007224 + Magnetic Dipole 0.0000034599 + Total Oscillator Strength 0.2973890956 + + Occ. 4 a --- Virt. 8 a 0.07342 + Occ. 7 a --- Virt. 8 a 0.88951 + Occ. 7 a --- Virt. 9 a -0.42174 + Occ. 7 a --- Virt. 11 a 0.13259 ---------------------------------------------------------------------------- Root 3 singlet a 0.439584094 a.u. 11.9617 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -1.18636 - Transition Moments XX -0.71146 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.71146 YZ 0.00000 ZZ 5.24406 - Dipole Oscillator Strength 0.41246 - - Occ. 5 a --- Virt. 8 a 0.13070 - Occ. 6 a --- Virt. 9 a 0.13070 - Occ. 7 a --- Virt. 10 a 0.97911 - Occ. 7 a --- Virt. 14 a 0.06581 - + Transition Moments X 0.00000 Y -0.00000 Z 1.18636 + Transition Moments XX 0.71146 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.71147 YZ 0.00000 ZZ -5.24406 + Dipole Oscillator Strength 0.4124626569 + Electric Quadrupole 0.0000053478 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4124680047 + + Occ. 5 a --- Virt. 8 a -0.12659 + Occ. 6 a --- Virt. 9 a -0.12660 + Occ. 7 a --- Virt. 10 a -0.97911 + Occ. 7 a --- Virt. 14 a -0.06581 + Target root = 1 Target symmetry = none - Ground state energy = -124.101037397920 - Excitation energy = 0.248013165665 - Excited state energy = -123.853024232256 - - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet - + Ground state energy = -124.101037397086 + Excitation energy = 0.248013164903 + Excited state energy = -123.853024232184 + + stored tddft:energy -123.853024232184 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + + CI vectors are stored in /scratch/bf_cis.civecs_singlet + + NWChem TDDFT Gradient Module ---------------------------- - - - ./bf_cis.civecs_singlet + + + /scratch/bf_cis.civecs_singlet + + + CIS/6-31G* BF Optimization - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 5.8s wall: 8.7s - -TDDFT Energy Check( 1) = 0.24801316566471 + Singlet roots 1 + + Start at time cpu: 1.7s wall: 2.2s + + nroot: 1 +TDDFT Energy Check( 1) = 0.24801316490258 Iterative solution of linear equations @@ -1624,20 +2093,38 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 9.4 + Start time 2.3 iter nsub residual time ---- ------ -------- --------- - 1 1 3.12D-02 9.5 - 2 2 1.98D-02 9.7 - 3 3 5.57D-03 9.8 - 4 4 6.58D-04 10.0 - 5 5 7.39D-05 10.1 - Dipole Moment X 0.00000 Y 0.00000 Z -0.58737 - + 1 1 2.90D-02 2.3 + 2 2 1.98D-02 2.4 + 3 3 5.71D-03 2.4 + 4 4 6.58D-04 2.4 + 5 5 6.55D-05 2.4 + + 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 -0.176081 + + 2 2 0 0 -8.022394 + 2 1 1 0 -1.027140 + 2 1 0 1 0.000000 + 2 0 2 0 -7.924834 + 2 0 1 1 0.000000 + 2 0 0 2 -8.492194 + + No. of electrons (tr(P*S)): 0.1400000E+02 - + Root 1 @@ -1646,24 +2133,24 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 B 0.000000 0.000000 -1.560606 0.000000 0.000000 0.006737 - 2 F 0.000000 0.000000 0.912700 0.000000 0.000000 -0.006737 - - TDDFT Gradient time cpu: 2.1s wall: 2.3s + 1 B -0.000000 -0.000000 -1.560606 0.000000 -0.000000 0.006742 + 2 F 0.000000 0.000000 0.912700 -0.000000 0.000000 -0.006742 + + TDDFT Gradient time cpu: 0.3s wall: 0.3s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -123.85302423 -1.5D-02 0.00674 0.00389 0.05936 0.10282 11.0 +@ 1 -123.85302423 -1.5D-02 0.00674 0.00389 0.05936 0.10282 2.5 - + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -1675,7 +2162,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1690,20 +2177,20 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -1712,275 +2199,414 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 7.9 - Time prior to 1st pass: 7.9 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1005830022 -1.42D+02 2.77D-04 8.83D-05 8.0 - d= 0,ls=0.0,diis 2 -124.1005928223 -9.82D-06 7.07D-05 5.11D-06 8.0 - d= 0,ls=0.0,diis 3 -124.1005933831 -5.61D-07 2.30D-05 1.30D-06 8.0 - d= 0,ls=0.0,diis 4 -124.1005934969 -1.14D-07 5.60D-06 3.15D-08 8.0 + d= 0,ls=0.0,diis 1 -124.1005826368 -1.42D+02 2.77D-04 8.84D-05 2.6 + d= 0,ls=0.0,diis 2 -124.1005924717 -9.83D-06 7.08D-05 5.12D-06 2.6 + d= 0,ls=0.0,diis 3 -124.1005930334 -5.62D-07 2.30D-05 1.31D-06 2.6 + d= 0,ls=0.0,diis 4 -124.1005931474 -1.14D-07 5.61D-06 3.15D-08 2.6 - Total DFT energy = -124.100593496910 - One electron energy = -207.713989286626 - Coulomb energy = 79.408613707527 - Exchange-Corr. energy = -13.919378450528 - Nuclear repulsion energy = 18.124160532718 + Total DFT energy = -124.100593147351 + One electron energy = -207.713895071074 + Coulomb energy = 79.408571029614 + Exchange-Corr. energy = -13.919376815681 + Nuclear repulsion energy = 18.124107709790 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636138D+01 - MO Center= 5.4D-18, -6.7D-20, 4.9D-01, r^2= 1.2D-02 + MO Center= -1.1D-19, -1.5D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994363 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.703411D+00 - MO Center= 2.3D-19, -2.9D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.703412D+00 + MO Center= 2.6D-18, -5.9D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997050 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.660877D+00 - MO Center= -1.0D-16, -1.8D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.660875D+00 + MO Center= -9.5D-16, 5.1D-16, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537321 2 F s 21 0.393920 2 F s - 16 -0.224135 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.188747D-01 - MO Center= 2.6D-17, -6.9D-17, 4.3D-01, r^2= 5.5D-01 + 17 0.537321 2 F s 21 0.393922 2 F s + 16 -0.224135 2 F s 5 0.099768 1 B pz + 2 0.072433 1 B s 20 -0.070329 2 F pz + 1 -0.057214 1 B s 30 0.043009 2 F dzz + 15 0.033853 1 B dzz 25 0.028509 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.188730D-01 + MO Center= -4.0D-17, -1.1D-16, 4.3D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585670 2 F pz 24 0.345305 2 F pz - 21 0.242085 2 F s 2 -0.195392 1 B s - 5 -0.190645 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.118606D-01 - MO Center= 3.9D-17, 2.8D-16, 4.1D-01, r^2= 5.2D-01 + 20 0.585669 2 F pz 24 0.345306 2 F pz + 21 0.242084 2 F s 2 -0.195393 1 B s + 5 -0.190644 1 B pz 17 0.113687 2 F s + 1 0.110206 1 B s 6 -0.072402 1 B s + 16 -0.054807 2 F s 15 -0.048585 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.118592D-01 + MO Center= -2.3D-16, 5.5D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.600689 2 F py 23 0.427237 2 F py - 18 0.207982 2 F px - - Vector 6 Occ=2.000000D+00 E=-7.118606D-01 - MO Center= 1.0D-16, -3.6D-17, 4.1D-01, r^2= 5.2D-01 + 18 0.462119 2 F px 19 -0.436497 2 F py + 22 0.328680 2 F px 23 -0.310457 2 F py + 3 0.080387 1 B px 4 -0.075930 1 B py + 12 0.038915 1 B dxz 7 0.038076 1 B px + 14 -0.036757 1 B dyz 8 -0.035965 1 B py + + Vector 6 Occ=2.000000D+00 E=-7.118592D-01 + MO Center= 2.8D-16, 2.2D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.600689 2 F px 22 0.427237 2 F px - 19 -0.207982 2 F py - - Vector 7 Occ=2.000000D+00 E=-3.993572D-01 - MO Center= -6.4D-17, -5.3D-17, -1.2D+00, r^2= 1.2D+00 + 19 0.462119 2 F py 18 0.436497 2 F px + 23 0.328680 2 F py 22 0.310457 2 F px + 4 0.080387 1 B py 3 0.075930 1 B px + 14 0.038915 1 B dyz 8 0.038076 1 B py + 12 0.036757 1 B dxz 7 0.035965 1 B px + + Vector 7 Occ=2.000000D+00 E=-3.993577D-01 + MO Center= 1.7D-17, 1.2D-15, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688962 1 B s 5 -0.301835 1 B pz + 6 0.688962 1 B s 5 -0.301834 1 B pz 2 0.286412 1 B s 1 -0.185383 1 B s - 20 0.162290 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.224746D-01 - MO Center= -1.0D-16, 4.9D-17, -8.4D-01, r^2= 2.0D+00 + 20 0.162291 2 F pz 9 -0.141810 1 B pz + 24 0.121739 2 F pz 21 -0.094458 2 F s + 17 -0.048071 2 F s 15 -0.027483 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.224739D-01 + MO Center= -2.4D-15, -2.6D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.726812 1 B px 3 0.381772 1 B px - 22 -0.255547 2 F px 18 -0.202648 2 F px - 8 -0.190601 1 B py - - Vector 9 Occ=0.000000D+00 E= 1.224746D-01 - MO Center= -1.4D-16, -7.1D-17, -8.4D-01, r^2= 2.0D+00 + 8 0.537142 1 B py 7 0.525415 1 B px + 4 0.282146 1 B py 3 0.275985 1 B px + 23 -0.188858 2 F py 22 -0.184735 2 F px + 19 -0.149764 2 F py 18 -0.146495 2 F px + + Vector 9 Occ=0.000000D+00 E= 1.224739D-01 + MO Center= 1.9D-16, -6.1D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.726812 1 B py 4 0.381772 1 B py - 23 -0.255547 2 F py 19 -0.202648 2 F py - 7 0.190601 1 B px - - Vector 10 Occ=0.000000D+00 E= 2.952101D-01 - MO Center= 5.3D-17, 4.9D-17, -6.0D-01, r^2= 3.1D+00 + 7 0.537142 1 B px 8 -0.525415 1 B py + 3 0.282146 1 B px 4 -0.275985 1 B py + 22 -0.188858 2 F px 23 0.184735 2 F py + 18 -0.149764 2 F px 19 0.146495 2 F py + + Vector 10 Occ=0.000000D+00 E= 2.952097D-01 + MO Center= 9.0D-16, 1.9D-15, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.341323 2 F s 9 1.311490 1 B pz - 6 1.008651 1 B s 24 0.339727 2 F pz - 5 0.172095 1 B pz 2 -0.158402 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.137412D-01 - MO Center= 2.7D-15, -9.6D-16, -8.2D-01, r^2= 2.1D+00 + 21 -1.341318 2 F s 9 1.311488 1 B pz + 6 1.008647 1 B s 24 0.339729 2 F pz + 5 0.172096 1 B pz 2 -0.158401 1 B s + 20 0.112247 2 F pz 25 0.097765 2 F dxx + 28 0.097765 2 F dyy 16 0.097209 2 F s + + Vector 11 Occ=0.000000D+00 E= 6.137410D-01 + MO Center= -1.8D-14, -1.7D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.136560 1 B px 7 -1.031300 1 B px - 4 -0.361207 1 B py 8 0.327754 1 B py - - Vector 12 Occ=0.000000D+00 E= 6.137412D-01 - MO Center= -3.1D-15, -9.3D-15, -8.2D-01, r^2= 2.1D+00 + 3 0.878486 1 B px 4 0.806536 1 B py + 7 -0.797128 1 B px 8 -0.731841 1 B py + 27 -0.075395 2 F dxz 29 -0.069220 2 F dyz + 12 0.028815 1 B dxz 22 0.028686 2 F px + 14 0.026455 1 B dyz 23 0.026337 2 F py + + Vector 12 Occ=0.000000D+00 E= 6.137410D-01 + MO Center= -3.7D-14, 4.1D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.136560 1 B py 8 -1.031300 1 B py - 3 0.361207 1 B px 7 -0.327754 1 B px - - Vector 13 Occ=0.000000D+00 E= 6.201755D-01 - MO Center= 3.4D-16, 1.0D-14, -1.4D+00, r^2= 2.1D+00 + 4 -0.878486 1 B py 3 0.806536 1 B px + 8 0.797128 1 B py 7 -0.731841 1 B px + 29 0.075395 2 F dyz 27 -0.069220 2 F dxz + 14 -0.028815 1 B dyz 23 -0.028686 2 F py + 12 0.026455 1 B dxz 22 0.026337 2 F px + + Vector 13 Occ=0.000000D+00 E= 6.201750D-01 + MO Center= 5.6D-14, -2.3D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.659516 1 B s 2 -1.479027 1 B s - 5 0.523409 1 B pz 9 -0.443483 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.063386D-01 - MO Center= 2.3D-16, 2.1D-16, -4.3D-01, r^2= 1.3D+00 + 6 1.659518 1 B s 2 -1.479030 1 B s + 5 0.523407 1 B pz 9 -0.443480 1 B pz + 21 -0.136198 2 F s 10 -0.103201 1 B dxx + 13 -0.103201 1 B dyy 20 -0.064535 2 F pz + 15 -0.062648 1 B dzz 1 0.040673 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.063345D-01 + MO Center= -1.4D-16, 3.9D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.077177 1 B pz 2 0.782595 1 B s - 9 -0.779660 1 B pz 6 -0.573791 1 B s - 20 0.399648 2 F pz 21 0.329371 2 F s - 15 -0.228333 1 B dzz 17 -0.224489 2 F s - 24 0.200868 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.323835D+00 - MO Center= 2.4D-16, 2.4D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.077179 1 B pz 2 0.782593 1 B s + 9 -0.779665 1 B pz 6 -0.573791 1 B s + 20 0.399647 2 F pz 21 0.329376 2 F s + 15 -0.228329 1 B dzz 17 -0.224488 2 F s + 24 0.200868 2 F pz 10 0.110559 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.323836D+00 + MO Center= -2.0D-16, -1.5D-16, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.127358 2 F s 17 -1.185205 2 F s - 24 1.133692 2 F pz 25 -0.582308 2 F dxx - 28 -0.582308 2 F dyy 30 -0.581220 2 F dzz - 2 0.545166 1 B s 20 -0.542850 2 F pz - 5 0.515367 1 B pz 15 0.506438 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.457122D+00 - MO Center= -6.2D-15, 9.6D-16, -2.1D-01, r^2= 1.2D+00 + 21 2.127378 2 F s 17 -1.185211 2 F s + 24 1.133682 2 F pz 25 -0.582311 2 F dxx + 28 -0.582311 2 F dyy 30 -0.581222 2 F dzz + 2 0.545155 1 B s 20 -0.542850 2 F pz + 5 0.515358 1 B pz 15 0.506438 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.457120D+00 + MO Center= 6.9D-15, -1.5D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.993487 1 B dxz 18 -0.712050 2 F px - 22 0.630993 2 F px 14 -0.230652 1 B dyz - 27 -0.228377 2 F dxz 19 0.165313 2 F py - - Vector 17 Occ=0.000000D+00 E= 1.457122D+00 - MO Center= -6.1D-16, -3.4D-15, -2.1D-01, r^2= 1.2D+00 + 14 0.740717 1 B dyz 12 0.701122 1 B dxz + 19 -0.530878 2 F py 18 -0.502499 2 F px + 23 0.470443 2 F py 22 0.445295 2 F px + 29 -0.170273 2 F dyz 27 -0.161171 2 F dxz + 4 -0.086356 1 B py 3 -0.081739 1 B px + + Vector 17 Occ=0.000000D+00 E= 1.457120D+00 + MO Center= -1.4D-14, 1.4D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.993487 1 B dyz 19 -0.712050 2 F py - 23 0.630993 2 F py 12 0.230652 1 B dxz - 29 -0.228377 2 F dyz 18 -0.165313 2 F px - + 12 0.740717 1 B dxz 14 -0.701122 1 B dyz + 18 -0.530878 2 F px 19 0.502499 2 F py + 22 0.470443 2 F px 23 -0.445295 2 F py + 27 -0.170273 2 F dxz 29 0.161171 2 F dyz + 3 -0.086356 1 B px 4 0.081739 1 B py + + Vector 18 Occ=0.000000D+00 E= 1.466342D+00 + MO Center= -1.8D-15, 4.4D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.822859 1 B dxx 13 -0.822859 1 B dyy + 25 0.188177 2 F dxx 28 -0.188177 2 F dyy + 11 -0.071392 1 B dxy + + Vector 19 Occ=0.000000D+00 E= 1.466342D+00 + MO Center= 7.8D-15, -1.6D-14, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.645717 1 B dxy 26 0.376353 2 F dxy + 10 0.035696 1 B dxx 13 -0.035696 1 B dyy + + Vector 20 Occ=0.000000D+00 E= 1.611513D+00 + MO Center= 1.1D-15, -1.5D-15, 2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.820865 1 B dxz 14 -0.736013 1 B dyz + 22 -0.725211 2 F px 23 0.650247 2 F py + 18 0.444075 2 F px 27 -0.425680 2 F dxz + 19 -0.398172 2 F py 29 0.381678 2 F dyz + 7 0.236621 1 B px 8 -0.212162 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.611513D+00 + MO Center= 1.3D-17, 5.2D-16, 2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.820865 1 B dyz 12 0.736013 1 B dxz + 23 -0.725211 2 F py 22 -0.650247 2 F px + 19 0.444075 2 F py 29 -0.425680 2 F dyz + 18 0.398172 2 F px 27 -0.381678 2 F dxz + 8 0.236621 1 B py 7 0.212162 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.878025D+00 + MO Center= 3.6D-16, 1.6D-16, 1.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.591442 2 F s 17 -1.899660 2 F s + 30 -1.164853 2 F dzz 6 -1.122994 1 B s + 24 -1.044411 2 F pz 9 -0.886531 1 B pz + 25 -0.516232 2 F dxx 28 -0.516232 2 F dyy + 5 -0.373244 1 B pz 15 -0.303043 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.108069D+00 + MO Center= 2.5D-17, -9.9D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956961 1 B dzz 20 0.687011 2 F pz + 10 -0.660866 1 B dxx 13 -0.660866 1 B dyy + 21 -0.494891 2 F s 6 0.342906 1 B s + 9 0.303146 1 B pz 2 0.257983 1 B s + 5 0.220450 1 B pz 24 -0.199746 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139208D+00 + MO Center= 2.4D-16, 5.3D-16, 3.8D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.834404 2 F dxx 28 -0.834404 2 F dyy + 26 -0.338328 2 F dxy 10 -0.280565 1 B dxx + 13 0.280565 1 B dyy 11 0.113761 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139208D+00 + MO Center= 1.9D-15, -2.6D-15, 3.8D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.668807 2 F dxy 11 -0.561130 1 B dxy + 25 0.169164 2 F dxx 28 -0.169164 2 F dyy + 10 -0.056881 1 B dxx 13 0.056881 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.629130D+00 + MO Center= -1.0D-16, 4.0D-16, 7.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.431005 2 F dxz 29 1.227908 2 F dyz + 12 1.088112 1 B dxz 14 0.933680 1 B dyz + 22 -0.413240 2 F px 23 -0.354591 2 F py + 3 0.257311 1 B px 4 0.220792 1 B py + 18 0.128393 2 F px 19 0.110171 2 F py + + Vector 27 Occ=0.000000D+00 E= 2.629130D+00 + MO Center= -3.3D-16, 5.3D-16, 7.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.431005 2 F dyz 27 -1.227908 2 F dxz + 14 1.088112 1 B dyz 12 -0.933680 1 B dxz + 23 -0.413240 2 F py 22 0.354591 2 F px + 4 0.257311 1 B py 3 -0.220792 1 B px + 19 0.128393 2 F py 18 -0.110171 2 F px + + Vector 28 Occ=0.000000D+00 E= 3.501167D+00 + MO Center= 1.3D-17, 2.1D-17, 1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.700930 2 F s 24 -2.066161 2 F pz + 5 -1.972771 1 B pz 30 1.513340 2 F dzz + 15 -1.329197 1 B dzz 2 -1.243533 1 B s + 17 -1.069770 2 F s 25 -0.598769 2 F dxx + 28 -0.598769 2 F dyy 6 -0.221339 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.669223D+00 + MO Center= -2.5D-17, 7.5D-17, -8.7D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.222059 1 B s 15 -2.296428 1 B dzz + 10 -1.988247 1 B dxx 13 -1.988247 1 B dyy + 1 -0.462111 1 B s 6 0.272973 1 B s + 5 -0.214885 1 B pz 24 -0.201254 2 F pz + 20 -0.165821 2 F pz 30 0.122796 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.448084D+00 + MO Center= 4.7D-17, -2.0D-17, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.630412 2 F s 25 -2.842332 2 F dxx + 28 -2.842332 2 F dyy 30 -2.193656 2 F dzz + 17 -1.988271 2 F s 24 -1.159376 2 F pz + 6 -0.986398 1 B s 9 -0.793943 1 B pz + 16 -0.673323 2 F s 5 -0.607022 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00656038 + x = 0.00000000 y = -0.00000000 z = 0.00656134 moments of inertia (a.u.) ------------------ - 42.968827287866 0.000000000000 0.000000000000 - 0.000000000000 42.968827287866 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 42.969077754550 0.000000000000 -0.000000000000 + 0.000000000000 42.969077754550 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + 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 0.229622 -0.100391 -0.100391 0.430405 - - 2 2 0 0 -7.298820 -3.649410 -3.649410 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 0 1 0.229614 -0.100403 -0.100403 0.430419 + + 2 2 0 0 -7.298821 -3.649410 -3.649410 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.298820 -3.649410 -3.649410 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.429766 -15.128991 -15.128991 19.828215 - - - Parallel integral file used 4 records with 0 large values - + 2 0 2 0 -7.298821 -3.649410 -3.649410 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -10.429764 -15.129048 -15.129048 19.828331 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -1995,106 +2621,122 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.46E-01 0.14E-01 0.2 - 3 9 0 0.18E-01 0.22E-02 0.2 - 4 12 0 0.52E-02 0.25E-03 0.1 - 5 15 0 0.13E-02 0.14E-04 0.2 - 6 18 2 0.23E-03 0.63E-06 0.1 - 7 19 3 0.37E-04 0.12E-07 0.1 + 1 3 0 0.93E-01 0.10+100 0.0 + 2 6 0 0.40E-01 0.64E-02 0.0 + 3 9 0 0.19E-01 0.22E-02 0.0 + 4 12 0 0.97E-02 0.59E-03 0.0 + 5 15 1 0.12E-01 0.21E-03 0.0 + 6 17 2 0.34E-02 0.57E-04 0.0 + 7 18 2 0.96E-03 0.35E-05 0.0 + 8 19 2 0.13E-03 0.12E-06 0.0 + 9 20 3 0.28E-04 0.39E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100593496910 a.u. - + + Ground state a -124.100593147351 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247532158 a.u. 6.7357 eV + Root 1 singlet a 0.247531794 a.u. 6.7357 eV ---------------------------------------------------------------------------- - Transition Moments X 1.25286 Y -0.47252 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -2.79184 - Transition Moments YY 0.00000 YZ 1.05296 ZZ 0.00000 - Dipole Oscillator Strength 0.29587 - - Occ. 4 a --- Virt. 8 a -0.08135 - Occ. 7 a --- Virt. 8 a -0.97906 - Occ. 7 a --- Virt. 9 a 0.10238 - Occ. 7 a --- Virt. 11 a -0.13835 + Transition Moments X -0.52205 Y 1.23304 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 1.16333 + Transition Moments YY -0.00000 YZ -2.74768 ZZ -0.00000 + Dipole Oscillator Strength 0.2958704728 + Electric Quadrupole 0.0000007191 + Magnetic Dipole 0.0000034608 + Total Oscillator Strength 0.2958746527 + + Occ. 4 a --- Virt. 9 a 0.07548 + Occ. 7 a --- Virt. 8 a -0.37965 + Occ. 7 a --- Virt. 9 a 0.90824 + Occ. 7 a --- Virt. 12 a 0.13051 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247532158 a.u. 6.7357 eV + Root 2 singlet a 0.247531794 a.u. 6.7357 eV ---------------------------------------------------------------------------- - Transition Moments X 0.47252 Y 1.25286 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -1.05296 - Transition Moments YY 0.00000 YZ -2.79184 ZZ 0.00000 - Dipole Oscillator Strength 0.29587 - - Occ. 4 a --- Virt. 9 a -0.08135 - Occ. 7 a --- Virt. 8 a -0.10238 - Occ. 7 a --- Virt. 9 a -0.97906 - Occ. 7 a --- Virt. 12 a -0.13835 + Transition Moments X 1.23304 Y 0.52205 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -2.74769 + Transition Moments YY -0.00000 YZ -1.16333 ZZ -0.00000 + Dipole Oscillator Strength 0.2958709286 + Electric Quadrupole 0.0000007191 + Magnetic Dipole 0.0000034609 + Total Oscillator Strength 0.2958751085 + + Occ. 4 a --- Virt. 8 a -0.07548 + Occ. 7 a --- Virt. 8 a -0.90824 + Occ. 7 a --- Virt. 9 a -0.37965 + Occ. 7 a --- Virt. 11 a -0.13050 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439364679 a.u. 11.9557 eV + Root 3 singlet a 0.439364504 a.u. 11.9557 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 1.18563 - Transition Moments XX 0.70841 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.70841 YZ 0.00000 ZZ -5.24878 - Dipole Oscillator Strength 0.41175 - - Occ. 5 a --- Virt. 9 a -0.13361 - Occ. 6 a --- Virt. 8 a -0.13361 - Occ. 7 a --- Virt. 10 a -0.97811 - Occ. 7 a --- Virt. 14 a -0.06758 - + Transition Moments X 0.00000 Y 0.00000 Z 1.18562 + Transition Moments XX 0.70841 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.70841 YZ -0.00000 ZZ -5.24879 + Dipole Oscillator Strength 0.4117425385 + Electric Quadrupole 0.0000053428 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4117478813 + + Occ. 5 a --- Virt. 9 a -0.13399 + Occ. 6 a --- Virt. 8 a -0.13399 + Occ. 7 a --- Virt. 10 a -0.97811 + Occ. 7 a --- Virt. 14 a -0.06758 + Target root = 1 Target symmetry = none - Ground state energy = -124.100593496910 - Excitation energy = 0.247532157584 - Excited state energy = -123.853061339326 + Ground state energy = -124.100593147351 + Excitation energy = 0.247531793622 + Excited state energy = -123.853061353730 + + stored tddft:energy -123.853061353730 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet + CI vectors are stored in /scratch/bf_cis.civecs_singlet Line search: - step= 1.00 grad=-6.4D-05 hess= 2.7D-05 energy= -123.853061 mode=downhill + step= 1.00 grad=-6.5D-05 hess= 2.7D-05 energy= -123.853061 mode=downhill new step= 1.18 predicted energy= -123.853062 -------- 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 B 5.0000 0.00000000 0.00000000 -0.82882019 - 2 F 9.0000 0.00000000 0.00000000 0.48596304 - + 1 B 5.0000 -0.00000000 0.00000000 -0.82881806 + 2 F 9.0000 0.00000000 -0.00000000 0.48596092 + Atomic Mass ----------- - + B 11.009310 F 18.998400 + - - Effective nuclear repulsion energy (a.u.) 18.1117127568 + Effective nuclear repulsion energy (a.u.) 18.1117714043 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4338177068 - - + 0.0000000000 -0.0000000000 0.4338016162 + + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -2106,7 +2748,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2121,20 +2763,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -2143,272 +2785,407 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 9.1 - Time prior to 1st pass: 9.1 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1005101541 -1.42D+02 4.90D-05 2.80D-06 9.2 - d= 0,ls=0.0,diis 2 -124.1005104688 -3.15D-07 1.26D-05 1.69D-07 9.2 - d= 0,ls=0.0,diis 3 -124.1005104876 -1.88D-08 4.22D-06 4.40D-08 9.2 + d= 0,ls=0.0,diis 1 -124.1005105541 -1.42D+02 4.85D-05 2.75D-06 3.1 + d= 0,ls=0.0,diis 2 -124.1005108632 -3.09D-07 1.25D-05 1.66D-07 3.1 + d= 0,ls=0.0,diis 3 -124.1005108817 -1.85D-08 4.18D-06 4.32D-08 3.1 - Total DFT energy = -124.100510487569 - One electron energy = -207.692520427067 - Coulomb energy = 79.399398837790 - Exchange-Corr. energy = -13.919101655091 - Nuclear repulsion energy = 18.111712756799 + Total DFT energy = -124.100510881704 + One electron energy = -207.692621867717 + Coulomb energy = 79.399442602040 + Exchange-Corr. energy = -13.919103020327 + Nuclear repulsion energy = 18.111771404301 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636112D+01 - MO Center= -2.3D-18, 4.7D-18, 4.9D-01, r^2= 1.2D-02 + MO Center= -3.0D-20, 3.0D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994364 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.703645D+00 - MO Center= -1.6D-18, -1.1D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.703644D+00 + MO Center= 1.1D-17, -4.9D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997051 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.660402D+00 - MO Center= -9.7D-17, 1.1D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.660404D+00 + MO Center= -1.6D-15, 1.6D-16, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537290 2 F s 21 0.394310 2 F s - 16 -0.224152 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.184717D-01 - MO Center= 8.8D-19, 1.8D-17, 4.3D-01, r^2= 5.5D-01 + 17 0.537290 2 F s 21 0.394309 2 F s + 16 -0.224152 2 F s 5 0.099526 1 B pz + 2 0.072273 1 B s 20 -0.070180 2 F pz + 1 -0.057095 1 B s 30 0.042986 2 F dzz + 15 0.033769 1 B dzz 25 0.028480 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.184735D-01 + MO Center= 4.7D-17, 4.3D-17, 4.3D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585513 2 F pz 24 0.345509 2 F pz - 21 0.241725 2 F s 2 -0.195438 1 B s - 5 -0.190415 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.115157D-01 - MO Center= -6.8D-17, 5.0D-17, 4.1D-01, r^2= 5.2D-01 + 20 0.585513 2 F pz 24 0.345508 2 F pz + 21 0.241726 2 F s 2 -0.195438 1 B s + 5 -0.190416 1 B pz 17 0.113623 2 F s + 1 0.110211 1 B s 6 -0.072655 1 B s + 16 -0.054772 2 F s 15 -0.048507 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.115174D-01 + MO Center= 7.1D-17, -4.9D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.635672 2 F px 22 0.452215 2 F px - - Vector 6 Occ=2.000000D+00 E=-7.115157D-01 - MO Center= -1.7D-17, 2.4D-16, 4.1D-01, r^2= 5.2D-01 + 19 0.628834 2 F py 23 0.447350 2 F py + 4 0.109246 1 B py 18 -0.093063 2 F px + 22 -0.066204 2 F px 14 0.052905 1 B dyz + 8 0.051881 1 B py 29 -0.048477 2 F dyz + + Vector 6 Occ=2.000000D+00 E=-7.115174D-01 + MO Center= 1.0D-15, 5.8D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.635672 2 F py 23 0.452215 2 F py - - Vector 7 Occ=2.000000D+00 E=-3.994874D-01 - MO Center= 1.5D-17, -7.3D-17, -1.2D+00, r^2= 1.2D+00 + 18 0.628834 2 F px 22 0.447350 2 F px + 3 0.109246 1 B px 19 0.093063 2 F py + 23 0.066204 2 F py 12 0.052905 1 B dxz + 7 0.051881 1 B px 27 -0.048477 2 F dxz + + Vector 7 Occ=2.000000D+00 E=-3.994868D-01 + MO Center= 4.2D-16, 2.7D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688755 1 B s 5 -0.301713 1 B pz - 2 0.286605 1 B s 1 -0.185405 1 B s - 20 0.162541 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.222940D-01 - MO Center= -1.2D-16, -2.2D-16, -8.4D-01, r^2= 2.0D+00 + 6 0.688756 1 B s 5 -0.301714 1 B pz + 2 0.286604 1 B s 1 -0.185405 1 B s + 20 0.162539 2 F pz 9 -0.141828 1 B pz + 24 0.122006 2 F pz 21 -0.094347 2 F s + 17 -0.048019 2 F s 15 -0.027473 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.222949D-01 + MO Center= -9.0D-16, -2.6D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.562535 1 B px 8 -0.497686 1 B py - 3 0.295734 1 B px 4 -0.261642 1 B py - 22 -0.197655 2 F px 23 0.174870 2 F py - 18 -0.156799 2 F px - - Vector 9 Occ=0.000000D+00 E= 1.222940D-01 - MO Center= 6.3D-17, -5.7D-17, -8.4D-01, r^2= 2.0D+00 + 7 0.749972 1 B px 3 0.394271 1 B px + 22 -0.263515 2 F px 18 -0.209045 2 F px + 8 0.041005 1 B py + + Vector 9 Occ=0.000000D+00 E= 1.222949D-01 + MO Center= -3.7D-16, 3.4D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.562535 1 B py 7 0.497686 1 B px - 4 0.295734 1 B py 3 0.261642 1 B px - 23 -0.197655 2 F py 22 -0.174870 2 F px - 19 -0.156799 2 F py - - Vector 10 Occ=0.000000D+00 E= 2.951140D-01 - MO Center= -2.6D-17, -3.1D-17, -6.0D-01, r^2= 3.1D+00 + 8 0.749972 1 B py 4 0.394271 1 B py + 23 -0.263515 2 F py 19 -0.209045 2 F py + 7 -0.041005 1 B px + + Vector 10 Occ=0.000000D+00 E= 2.951145D-01 + MO Center= 5.3D-16, -1.1D-15, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.340139 2 F s 9 1.310955 1 B pz - 6 1.007688 1 B s 24 0.340178 2 F pz - 5 0.172405 1 B pz 2 -0.158166 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.136853D-01 - MO Center= 3.7D-15, -2.7D-15, -8.2D-01, r^2= 2.1D+00 + 21 -1.340144 2 F s 9 1.310958 1 B pz + 6 1.007693 1 B s 24 0.340175 2 F pz + 5 0.172403 1 B pz 2 -0.158167 1 B s + 20 0.112686 2 F pz 25 0.097671 2 F dxx + 28 0.097671 2 F dyy 16 0.097184 2 F s + + Vector 11 Occ=0.000000D+00 E= 6.136856D-01 + MO Center= -3.2D-14, -3.2D-15, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.953736 1 B px 7 -0.865567 1 B px - 4 -0.715992 1 B py 8 0.649801 1 B py - - Vector 12 Occ=0.000000D+00 E= 6.136853D-01 - MO Center= -4.5D-15, -6.0D-15, -8.2D-01, r^2= 2.1D+00 + 3 1.186561 1 B px 7 -1.076867 1 B px + 4 0.119713 1 B py 8 -0.108646 1 B py + 27 -0.101686 2 F dxz 12 0.039022 1 B dxz + 22 0.039013 2 F px 18 -0.031572 2 F px + + Vector 12 Occ=0.000000D+00 E= 6.136856D-01 + MO Center= -1.2D-14, 1.2D-13, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.953736 1 B py 8 -0.865567 1 B py - 3 0.715992 1 B px 7 -0.649801 1 B px - - Vector 13 Occ=0.000000D+00 E= 6.200565D-01 - MO Center= 8.3D-16, 8.8D-15, -1.4D+00, r^2= 2.1D+00 + 4 1.186561 1 B py 8 -1.076867 1 B py + 3 -0.119713 1 B px 7 0.108646 1 B px + 29 -0.101686 2 F dyz 14 0.039022 1 B dyz + 23 0.039013 2 F py 19 -0.031572 2 F py + + Vector 13 Occ=0.000000D+00 E= 6.200571D-01 + MO Center= 4.5D-14, -1.1D-13, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.659994 1 B s 2 -1.479612 1 B s - 5 0.522741 1 B pz 9 -0.442887 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.053758D-01 - MO Center= 6.3D-17, 7.7D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.659992 1 B s 2 -1.479609 1 B s + 5 0.522744 1 B pz 9 -0.442890 1 B pz + 21 -0.136096 2 F s 10 -0.103167 1 B dxx + 13 -0.103167 1 B dyy 20 -0.064555 2 F pz + 15 -0.062665 1 B dzz 1 0.040662 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.053804D-01 + MO Center= -4.3D-16, 8.3D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.077765 1 B pz 2 0.782248 1 B s - 9 -0.780850 1 B pz 6 -0.573904 1 B s - 20 0.399341 2 F pz 21 0.330443 2 F s - 15 -0.227515 1 B dzz 17 -0.224367 2 F s - 24 0.200869 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.323992D+00 - MO Center= 9.3D-17, 1.9D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.077762 1 B pz 2 0.782249 1 B s + 9 -0.780844 1 B pz 6 -0.573903 1 B s + 20 0.399342 2 F pz 21 0.330438 2 F s + 15 -0.227519 1 B dzz 17 -0.224368 2 F s + 24 0.200869 2 F pz 10 0.110091 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.323991D+00 + MO Center= -2.0D-16, 4.2D-16, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.132152 2 F s 17 -1.186670 2 F s - 24 1.131362 2 F pz 25 -0.582888 2 F dxx - 28 -0.582888 2 F dyy 30 -0.581815 2 F dzz - 2 0.542662 1 B s 20 -0.542831 2 F pz - 5 0.513463 1 B pz 15 0.506355 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.456696D+00 - MO Center= 2.7D-15, 3.8D-15, -2.1D-01, r^2= 1.2D+00 + 21 2.132130 2 F s 17 -1.186663 2 F s + 24 1.131373 2 F pz 25 -0.582886 2 F dxx + 28 -0.582886 2 F dyy 30 -0.581812 2 F dzz + 2 0.542674 1 B s 20 -0.542831 2 F pz + 5 0.513472 1 B pz 15 0.506355 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.456698D+00 + MO Center= 9.1D-16, 1.9D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.014078 1 B dyz 19 -0.724261 2 F py - 23 0.641234 2 F py 29 -0.233610 2 F dyz - - Vector 17 Occ=0.000000D+00 E= 1.456696D+00 - MO Center= -1.4D-15, -4.5D-15, -2.1D-01, r^2= 1.2D+00 + 14 1.018140 1 B dyz 19 -0.727175 2 F py + 23 0.643816 2 F py 29 -0.234543 2 F dyz + 4 -0.118499 1 B py 8 -0.088960 1 B py + 12 -0.086809 1 B dxz 18 0.062001 2 F px + 22 -0.054893 2 F px + + Vector 17 Occ=0.000000D+00 E= 1.456698D+00 + MO Center= 1.0D-15, 7.2D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.014078 1 B dxz 18 -0.724261 2 F px - 22 0.641234 2 F px 27 -0.233610 2 F dxz - + 12 1.018140 1 B dxz 18 -0.727175 2 F px + 22 0.643816 2 F px 27 -0.234543 2 F dxz + 3 -0.118499 1 B px 7 -0.088960 1 B px + 14 0.086809 1 B dyz 19 -0.062001 2 F py + 23 0.054893 2 F py + + Vector 18 Occ=0.000000D+00 E= 1.466370D+00 + MO Center= -1.1D-15, -1.7D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.821454 1 B dxx 13 -0.821454 1 B dyy + 25 0.187483 2 F dxx 28 -0.187483 2 F dyy + 11 0.124412 1 B dxy 26 0.028395 2 F dxy + + Vector 19 Occ=0.000000D+00 E= 1.466370D+00 + MO Center= -1.2D-15, -7.4D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.642908 1 B dxy 26 0.374967 2 F dxy + 10 -0.062206 1 B dxx 13 0.062206 1 B dyy + + Vector 20 Occ=0.000000D+00 E= 1.611646D+00 + MO Center= 2.8D-16, -7.8D-16, 2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.097725 1 B dyz 23 -0.972190 2 F py + 19 0.596309 2 F py 29 -0.570170 2 F dyz + 8 0.316750 1 B py 4 -0.093747 1 B py + 12 -0.078898 1 B dxz 22 0.069875 2 F px + 18 -0.042859 2 F px 27 0.040980 2 F dxz + + Vector 21 Occ=0.000000D+00 E= 1.611646D+00 + MO Center= -2.8D-17, 3.6D-16, 2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.097725 1 B dxz 22 -0.972190 2 F px + 18 0.596309 2 F px 27 -0.570170 2 F dxz + 7 0.316750 1 B px 3 -0.093747 1 B px + 14 0.078898 1 B dyz 23 -0.069875 2 F py + 19 0.042859 2 F py 29 -0.040980 2 F dyz + + Vector 22 Occ=0.000000D+00 E= 1.878141D+00 + MO Center= 3.4D-16, -6.3D-16, 1.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.587443 2 F s 17 -1.898677 2 F s + 30 -1.164736 2 F dzz 6 -1.122113 1 B s + 24 -1.045237 2 F pz 9 -0.885728 1 B pz + 25 -0.515886 2 F dxx 28 -0.515886 2 F dyy + 5 -0.372699 1 B pz 15 -0.302720 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.106727D+00 + MO Center= 1.4D-16, -1.3D-16, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956772 1 B dzz 20 0.686200 2 F pz + 10 -0.660601 1 B dxx 13 -0.660601 1 B dyy + 21 -0.500807 2 F s 6 0.344456 1 B s + 9 0.304488 1 B pz 2 0.256508 1 B s + 5 0.219144 1 B pz 24 -0.199091 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139206D+00 + MO Center= 5.2D-16, 6.9D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.824835 2 F dxx 28 -0.824835 2 F dyy + 26 0.422176 2 F dxy 10 -0.276750 1 B dxx + 13 0.276750 1 B dyy 11 -0.141649 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139206D+00 + MO Center= 2.3D-16, -1.3D-15, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.649670 2 F dxy 11 -0.553499 1 B dxy + 25 -0.211088 2 F dxx 28 0.211088 2 F dyy + 10 0.070824 1 B dxx 13 -0.070824 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.628318D+00 + MO Center= -6.4D-18, 1.7D-17, 7.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.881420 2 F dyz 14 1.429840 1 B dyz + 23 -0.542696 2 F py 4 0.337353 1 B py + 19 0.169114 2 F py 8 0.116688 1 B py + 27 0.107681 2 F dxz 12 0.081835 1 B dxz + 22 -0.031060 2 F px + + Vector 27 Occ=0.000000D+00 E= 2.628318D+00 + MO Center= -2.5D-16, 3.2D-16, 7.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.881420 2 F dxz 12 1.429840 1 B dxz + 22 -0.542696 2 F px 3 0.337353 1 B px + 18 0.169114 2 F px 7 0.116688 1 B px + 29 -0.107681 2 F dyz 14 -0.081835 1 B dyz + 23 0.031060 2 F py + + Vector 28 Occ=0.000000D+00 E= 3.499545D+00 + MO Center= 3.3D-18, -1.4D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.699920 2 F s 24 -2.061821 2 F pz + 5 -1.967248 1 B pz 30 1.510236 2 F dzz + 15 -1.316856 1 B dzz 2 -1.259393 1 B s + 17 -1.071424 2 F s 25 -0.600208 2 F dxx + 28 -0.600208 2 F dyy 6 -0.223924 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668938D+00 + MO Center= -5.7D-17, 1.5D-16, -8.7D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.215370 1 B s 15 -2.303528 1 B dzz + 10 -1.987411 1 B dxx 13 -1.987411 1 B dyy + 1 -0.462959 1 B s 6 0.272021 1 B s + 5 -0.225578 1 B pz 24 -0.212719 2 F pz + 20 -0.165042 2 F pz 30 0.132214 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.447215D+00 + MO Center= 1.6D-17, 1.3D-17, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.623919 2 F s 25 -2.841206 2 F dxx + 28 -2.841206 2 F dyy 30 -2.193471 2 F dzz + 17 -1.986360 2 F s 24 -1.157675 2 F pz + 6 -0.985603 1 B s 9 -0.793314 1 B pz + 16 -0.673118 2 F s 5 -0.605762 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00678753 + x = 0.00000000 y = -0.00000000 z = 0.00678646 moments of inertia (a.u.) ------------------ - 43.027910616052 0.000000000000 0.000000000000 - 0.000000000000 43.027910616052 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.027631960221 0.000000000000 -0.000000000000 + 0.000000000000 43.027631960221 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + 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 0.227644 -0.103087 -0.103087 0.433818 - - 2 2 0 0 -7.298946 -3.649473 -3.649473 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 0 1 0.227653 -0.103074 -0.103074 0.433802 + + 2 2 0 0 -7.298945 -3.649472 -3.649472 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.298946 -3.649473 -3.649473 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.429437 -15.142554 -15.142554 19.855672 - - - Parallel integral file used 4 records with 0 large values - + 2 0 2 0 -7.298945 -3.649472 -3.649472 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -10.429438 -15.142490 -15.142490 19.855542 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -2423,81 +3200,103 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.46E-01 0.14E-01 0.2 - 3 9 0 0.18E-01 0.22E-02 0.2 - 4 12 0 0.52E-02 0.25E-03 0.2 - 5 15 0 0.13E-02 0.15E-04 0.2 - 6 18 2 0.23E-03 0.64E-06 0.1 - 7 19 3 0.37E-04 0.12E-07 0.1 + 1 3 0 0.13E+00 0.10+100 0.0 + 2 6 0 0.13E-01 0.11E-01 0.0 + 3 9 0 0.24E-02 0.11E-03 0.0 + 4 12 0 0.17E-02 0.82E-05 0.0 + 5 15 2 0.33E-03 0.29E-05 0.0 + 6 16 2 0.18E-03 0.13E-06 0.0 + 7 17 3 0.99E-04 0.22E-07 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100510487569 a.u. - + + Ground state a -124.100510881704 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247444565 a.u. 6.7333 eV + Root 1 singlet a 0.247444978 a.u. 6.7333 eV ---------------------------------------------------------------------------- - Transition Moments X -1.00257 Y 0.88699 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.23497 - Transition Moments YY 0.00000 YZ -1.97733 ZZ 0.00000 - Dipole Oscillator Strength 0.29560 - - Occ. 4 a --- Virt. 8 a 0.08190 - Occ. 7 a --- Virt. 8 a 0.98439 - Occ. 7 a --- Virt. 11 a 0.13807 + Transition Moments X 0.90447 Y 0.98681 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -2.01631 + Transition Moments YY 0.00000 YZ -2.19986 ZZ 0.00000 + Dipole Oscillator Strength 0.2955937921 + Electric Quadrupole 0.0000007184 + Magnetic Dipole 0.0000034610 + Total Oscillator Strength 0.2955979716 + + Occ. 4 a --- Virt. 8 a -0.05856 + Occ. 4 a --- Virt. 9 a -0.05727 + Occ. 7 a --- Virt. 8 a -0.70376 + Occ. 7 a --- Virt. 9 a -0.68829 + Occ. 7 a --- Virt. 11 a -0.10337 + Occ. 7 a --- Virt. 12 a -0.09220 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247444565 a.u. 6.7333 eV + Root 2 singlet a 0.247444981 a.u. 6.7333 eV ---------------------------------------------------------------------------- - Transition Moments X 0.88699 Y 1.00257 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -1.97733 - Transition Moments YY 0.00000 YZ -2.23497 ZZ 0.00000 - Dipole Oscillator Strength 0.29560 - - Occ. 4 a --- Virt. 9 a -0.08190 - Occ. 7 a --- Virt. 9 a -0.98439 - Occ. 7 a --- Virt. 12 a -0.13807 + Transition Moments X 0.98680 Y -0.90446 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -2.19983 + Transition Moments YY 0.00000 YZ 2.01628 ZZ 0.00000 + Dipole Oscillator Strength 0.2955850305 + Electric Quadrupole 0.0000007184 + Magnetic Dipole 0.0000034607 + Total Oscillator Strength 0.2955892096 + + Occ. 4 a --- Virt. 8 a -0.05726 + Occ. 4 a --- Virt. 9 a 0.05854 + Occ. 7 a --- Virt. 8 a -0.68829 + Occ. 7 a --- Virt. 9 a 0.70376 + Occ. 7 a --- Virt. 11 a -0.09223 + Occ. 7 a --- Virt. 12 a 0.10341 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439325276 a.u. 11.9547 eV + Root 3 singlet a 0.439325459 a.u. 11.9547 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 1.18547 - Transition Moments XX 0.70787 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.70787 YZ 0.00000 ZZ -5.24952 - Dipole Oscillator Strength 0.41160 - - Occ. 5 a --- Virt. 8 a -0.10132 - Occ. 5 a --- Virt. 9 a -0.08858 - Occ. 6 a --- Virt. 8 a 0.08858 - Occ. 6 a --- Virt. 9 a -0.10132 - Occ. 7 a --- Virt. 10 a -0.97792 - Occ. 7 a --- Virt. 14 a -0.06790 - + Transition Moments X -0.00000 Y -0.00000 Z -1.18540 + Transition Moments XX -0.70795 XY 0.00002 XZ 0.00000 + Transition Moments YY -0.70795 YZ 0.00000 ZZ 5.24936 + Dipole Oscillator Strength 0.4115550888 + Electric Quadrupole 0.0000053416 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4115604303 + + Occ. 5 a --- Virt. 9 a 0.13403 + Occ. 6 a --- Virt. 8 a 0.13403 + Occ. 7 a --- Virt. 10 a 0.97792 + Occ. 7 a --- Virt. 14 a 0.06789 + Target root = 1 Target symmetry = none - Ground state energy = -124.100510487569 - Excitation energy = 0.247444564758 - Excited state energy = -123.853065922811 - - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet - + Ground state energy = -124.100510881704 + Excitation energy = 0.247444978146 + Excited state energy = -123.853065903558 + + stored tddft:energy -123.853065903558 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + + CI vectors are stored in /scratch/bf_cis.civecs_singlet + + NWChem TDDFT Gradient Module ---------------------------- - - - ./bf_cis.civecs_singlet + + + /scratch/bf_cis.civecs_singlet + + + CIS/6-31G* BF Optimization - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 10.3s wall: 14.7s - -TDDFT Energy Check( 1) = 0.24744456475831 + Singlet roots 1 + + Start at time cpu: 2.8s wall: 3.4s + + nroot: 1 +TDDFT Energy Check( 1) = 0.24744497814568 Iterative solution of linear equations @@ -2506,20 +3305,38 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 15.5 + Start time 3.5 iter nsub residual time ---- ------ -------- --------- - 1 1 2.85D-02 15.6 - 2 2 1.91D-02 15.8 - 3 3 5.84D-03 15.9 - 4 4 6.72D-04 16.0 - 5 5 6.61D-05 16.2 - Dipole Moment X 0.00000 Y 0.00000 Z -0.61830 - + 1 1 2.90D-02 3.5 + 2 2 1.91D-02 3.6 + 3 3 5.90D-03 3.6 + 4 4 6.72D-04 3.6 + 5 5 6.61D-05 3.6 + + 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 -0.184462 + + 2 2 0 0 -7.884266 + 2 1 1 0 -1.022370 + 2 1 0 1 0.000000 + 2 0 2 0 -8.062631 + 2 0 1 1 0.000000 + 2 0 0 2 -8.487361 + + No. of electrons (tr(P*S)): 0.1400000E+02 - + Root 1 @@ -2528,24 +3345,24 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 B 0.000000 0.000000 -1.566243 0.000000 0.000000 0.001254 - 2 F 0.000000 0.000000 0.918337 0.000000 0.000000 -0.001254 - - TDDFT Gradient time cpu: 2.0s wall: 2.3s + 1 B -0.000000 0.000000 -1.566239 -0.000000 -0.000000 0.001261 + 2 F 0.000000 -0.000000 0.918333 0.000000 0.000000 -0.001261 + + TDDFT Gradient time cpu: 0.3s wall: 0.3s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -123.85306592 -4.2D-05 0.00125 0.00072 0.00325 0.00564 17.0 +@ 2 -123.85306590 -4.2D-05 0.00126 0.00073 0.00325 0.00563 3.7 - + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -2557,7 +3374,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2572,20 +3389,20 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -2594,274 +3411,411 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 12.3 - Time prior to 1st pass: 12.3 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003821379 -1.42D+02 7.40D-05 6.33D-06 12.4 - d= 0,ls=0.0,diis 2 -124.1003828526 -7.15D-07 1.91D-05 3.62D-07 12.4 - d= 0,ls=0.0,diis 3 -124.1003828939 -4.13D-08 6.15D-06 9.28D-08 12.4 + d= 0,ls=0.0,diis 1 -124.1003818491 -1.42D+02 7.44D-05 6.40D-06 3.8 + d= 0,ls=0.0,diis 2 -124.1003825713 -7.22D-07 1.92D-05 3.66D-07 3.8 + d= 0,ls=0.0,diis 3 -124.1003826130 -4.17D-08 6.18D-06 9.38D-08 3.8 - Total DFT energy = -124.100382893882 - One electron energy = -207.659273280814 - Coulomb energy = 79.384510293852 - Exchange-Corr. energy = -13.918557199548 - Nuclear repulsion energy = 18.092937292627 + Total DFT energy = -124.100382612976 + One electron energy = -207.659203263104 + Coulomb energy = 79.384480570456 + Exchange-Corr. energy = -13.918556345926 + Nuclear repulsion energy = 18.092896425598 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636076D+01 - MO Center= 4.5D-18, 1.8D-18, 4.9D-01, r^2= 1.2D-02 + MO Center= 1.7D-19, 9.1D-20, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - + Vector 2 Occ=2.000000D+00 E=-7.703976D+00 - MO Center= 2.2D-19, -2.6D-18, -8.3D-01, r^2= 4.0D-02 + MO Center= -9.9D-18, -2.3D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659689D+00 - MO Center= -9.3D-17, 2.1D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659688D+00 + MO Center= 5.4D-16, -8.7D-18, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537246 2 F s 21 0.394902 2 F s - 16 -0.224179 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.178722D-01 - MO Center= -4.9D-18, 3.3D-17, 4.3D-01, r^2= 5.6D-01 + 17 0.537246 2 F s 21 0.394904 2 F s + 16 -0.224179 2 F s 5 0.099150 1 B pz + 2 0.072025 1 B s 20 -0.069945 2 F pz + 1 -0.056913 1 B s 30 0.042951 2 F dzz + 15 0.033640 1 B dzz 25 0.028435 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.178710D-01 + MO Center= 2.1D-17, 7.0D-17, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.585283 2 F pz 24 0.345817 2 F pz - 21 0.241169 2 F s 2 -0.195502 1 B s - 5 -0.190064 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.109985D-01 - MO Center= 2.9D-18, 1.1D-17, 4.1D-01, r^2= 5.2D-01 + 21 0.241167 2 F s 2 -0.195502 1 B s + 5 -0.190063 1 B pz 17 0.113521 2 F s + 1 0.110218 1 B s 6 -0.073036 1 B s + 16 -0.054715 2 F s 15 -0.048386 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.109974D-01 + MO Center= 3.4D-17, 5.3D-17, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.614249 2 F py 23 0.437113 2 F py - 18 -0.163723 2 F px - - Vector 6 Occ=2.000000D+00 E=-7.109985D-01 - MO Center= -2.2D-16, -5.5D-17, 4.1D-01, r^2= 5.2D-01 + 19 0.553134 2 F py 23 0.393622 2 F py + 18 -0.313289 2 F px 22 -0.222944 2 F px + 4 0.095906 1 B py 3 -0.054320 1 B px + 14 0.046470 1 B dyz 8 0.045730 1 B py + 29 -0.042588 2 F dyz 12 -0.026320 1 B dxz + + Vector 6 Occ=2.000000D+00 E=-7.109974D-01 + MO Center= 5.1D-16, 7.9D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.614249 2 F px 22 0.437113 2 F px - 19 0.163723 2 F py - - Vector 7 Occ=2.000000D+00 E=-3.996777D-01 - MO Center= 9.5D-17, 1.2D-17, -1.2D+00, r^2= 1.2D+00 + 18 0.553134 2 F px 22 0.393622 2 F px + 19 0.313289 2 F py 23 0.222944 2 F py + 3 0.095906 1 B px 4 0.054320 1 B py + 12 0.046470 1 B dxz 7 0.045730 1 B px + 27 -0.042588 2 F dxz 14 0.026320 1 B dyz + + Vector 7 Occ=2.000000D+00 E=-3.996781D-01 + MO Center= -1.8D-16, 7.4D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688445 1 B s 5 -0.301528 1 B pz + 6 0.688445 1 B s 5 -0.301527 1 B pz 2 0.286898 1 B s 1 -0.185440 1 B s - 20 0.162916 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.220281D-01 - MO Center= 7.1D-17, 2.9D-17, -8.4D-01, r^2= 2.0D+00 + 20 0.162917 2 F pz 9 -0.141852 1 B pz + 24 0.122412 2 F pz 21 -0.094183 2 F s + 17 -0.047943 2 F s 15 -0.027458 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.220274D-01 + MO Center= 1.3D-15, 9.2D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.738838 1 B px 3 0.388904 1 B px - 22 -0.259338 2 F px 18 -0.205850 2 F px - - Vector 9 Occ=0.000000D+00 E= 1.220281D-01 - MO Center= 1.8D-17, 1.6D-17, -8.4D-01, r^2= 2.0D+00 + 7 0.616058 1 B px 8 0.428891 1 B py + 3 0.324277 1 B px 4 0.225757 1 B py + 22 -0.216241 2 F px 18 -0.171642 2 F px + 23 -0.150544 2 F py 19 -0.119494 2 F py + + Vector 9 Occ=0.000000D+00 E= 1.220274D-01 + MO Center= 7.1D-16, -8.2D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.738838 1 B py 4 0.388904 1 B py - 23 -0.259338 2 F py 19 -0.205850 2 F py - - Vector 10 Occ=0.000000D+00 E= 2.949710D-01 - MO Center= -2.6D-17, -3.5D-17, -6.0D-01, r^2= 3.1D+00 + 8 0.616058 1 B py 7 -0.428891 1 B px + 4 0.324277 1 B py 3 -0.225757 1 B px + 23 -0.216241 2 F py 19 -0.171642 2 F py + 22 0.150544 2 F px 18 0.119494 2 F px + + Vector 10 Occ=0.000000D+00 E= 2.949707D-01 + MO Center= 9.2D-16, 1.2D-15, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.338339 2 F s 9 1.310146 1 B pz - 6 1.006227 1 B s 24 0.340855 2 F pz - 5 0.172873 1 B pz 2 -0.157806 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.136100D-01 - MO Center= 1.2D-15, 7.1D-15, -8.2D-01, r^2= 2.1D+00 + 21 -1.338335 2 F s 9 1.310145 1 B pz + 6 1.006224 1 B s 24 0.340857 2 F pz + 5 0.172874 1 B pz 2 -0.157805 1 B s + 20 0.113354 2 F pz 16 0.097146 2 F s + 25 0.097525 2 F dxx 28 0.097525 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.136098D-01 + MO Center= 2.9D-14, -3.8D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.174672 1 B py 8 -1.066364 1 B py - 3 0.206009 1 B px 7 -0.187015 1 B px - - Vector 12 Occ=0.000000D+00 E= 6.136100D-01 - MO Center= 3.1D-15, -5.5D-16, -8.2D-01, r^2= 2.1D+00 + 4 0.943471 1 B py 8 -0.856481 1 B py + 3 -0.729490 1 B px 7 0.662230 1 B px + 29 -0.080674 2 F dyz 27 0.062377 2 F dxz + 23 0.031342 2 F py 14 0.031150 1 B dyz + + Vector 12 Occ=0.000000D+00 E= 6.136098D-01 + MO Center= 4.0D-14, 3.1D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.174672 1 B px 7 -1.066364 1 B px - 4 -0.206009 1 B py 8 0.187015 1 B py - - Vector 13 Occ=0.000000D+00 E= 6.198825D-01 - MO Center= -4.2D-15, -6.6D-15, -1.4D+00, r^2= 2.1D+00 + 3 0.943471 1 B px 7 -0.856481 1 B px + 4 0.729490 1 B py 8 -0.662230 1 B py + 27 -0.080674 2 F dxz 29 -0.062377 2 F dyz + 22 0.031342 2 F px 12 0.031150 1 B dxz + + Vector 13 Occ=0.000000D+00 E= 6.198821D-01 + MO Center= -6.8D-14, 8.4D-15, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.660722 1 B s 2 -1.480494 1 B s - 5 0.521725 1 B pz 9 -0.441979 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.039345D-01 - MO Center= 2.4D-17, -9.7D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.660723 1 B s 2 -1.480496 1 B s + 5 0.521723 1 B pz 9 -0.441977 1 B pz + 21 -0.135940 2 F s 10 -0.103118 1 B dxx + 13 -0.103118 1 B dyy 20 -0.064588 2 F pz + 15 -0.062691 1 B dzz 1 0.040646 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.039313D-01 + MO Center= -7.1D-16, -8.0D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.078643 1 B pz 2 0.781693 1 B s - 9 -0.782644 1 B pz 6 -0.574055 1 B s - 20 0.398874 2 F pz 21 0.332047 2 F s - 15 -0.226287 1 B dzz 17 -0.224175 2 F s - 24 0.200846 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324218D+00 - MO Center= 3.0D-16, 1.2D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.078645 1 B pz 2 0.781692 1 B s + 9 -0.782648 1 B pz 6 -0.574055 1 B s + 20 0.398873 2 F pz 21 0.332051 2 F s + 15 -0.226284 1 B dzz 17 -0.224174 2 F s + 24 0.200846 2 F pz 10 0.109380 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324219D+00 + MO Center= -1.3D-16, 2.0D-16, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.139407 2 F s 17 -1.188888 2 F s - 24 1.127841 2 F pz 25 -0.583766 2 F dxx - 28 -0.583766 2 F dyy 30 -0.582706 2 F dzz - 20 -0.542801 2 F pz 2 0.538905 1 B s - 5 0.510590 1 B pz 15 0.506202 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.456056D+00 - MO Center= -1.8D-15, 1.7D-15, -2.1D-01, r^2= 1.2D+00 + 21 2.139422 2 F s 17 -1.188892 2 F s + 24 1.127833 2 F pz 25 -0.583768 2 F dxx + 28 -0.583768 2 F dyy 30 -0.582708 2 F dzz + 20 -0.542801 2 F pz 2 0.538897 1 B s + 5 0.510584 1 B pz 15 0.506202 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.456055D+00 + MO Center= 6.7D-15, 1.3D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.866751 1 B dyz 19 -0.615857 2 F py - 12 0.546529 1 B dxz 23 0.544540 2 F py - 18 -0.388328 2 F px 22 0.343360 2 F px - 29 -0.200300 2 F dyz - - Vector 17 Occ=0.000000D+00 E= 1.456056D+00 - MO Center= 1.4D-15, -2.9D-15, -2.1D-01, r^2= 1.2D+00 + 14 0.850966 1 B dyz 19 -0.604634 2 F py + 12 -0.570808 1 B dxz 23 0.534616 2 F py + 18 0.405574 2 F px 22 -0.358607 2 F px + 29 -0.196654 2 F dyz 27 0.131911 2 F dxz + 4 -0.098791 1 B py 8 -0.073467 1 B py + + Vector 17 Occ=0.000000D+00 E= 1.456055D+00 + MO Center= 3.0D-14, 2.2D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.866751 1 B dxz 18 -0.615857 2 F px - 14 -0.546529 1 B dyz 22 0.544540 2 F px - 19 0.388328 2 F py 23 -0.343360 2 F py - 27 -0.200300 2 F dxz - + 12 0.850966 1 B dxz 18 -0.604634 2 F px + 14 0.570808 1 B dyz 22 0.534616 2 F px + 19 -0.405574 2 F py 23 0.358607 2 F py + 27 -0.196654 2 F dxz 29 -0.131911 2 F dyz + 3 -0.098791 1 B px 7 -0.073467 1 B px + + Vector 18 Occ=0.000000D+00 E= 1.466423D+00 + MO Center= -1.2D-14, -5.9D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.801083 1 B dxx 13 -0.801083 1 B dyy + 11 -0.386554 1 B dxy 25 0.182284 2 F dxx + 28 -0.182284 2 F dyy 26 -0.087959 2 F dxy + + Vector 19 Occ=0.000000D+00 E= 1.466423D+00 + MO Center= -2.2D-14, -2.6D-14, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.602166 1 B dxy 26 0.364568 2 F dxy + 10 0.193277 1 B dxx 13 -0.193277 1 B dyy + 25 0.043980 2 F dxx 28 -0.043980 2 F dyy + + Vector 20 Occ=0.000000D+00 E= 1.611848D+00 + MO Center= -5.0D-15, -4.8D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.940768 1 B dxz 22 -0.836225 2 F px + 14 0.565454 1 B dyz 18 0.514205 2 F px + 23 -0.502618 2 F py 27 -0.489843 2 F dxz + 19 0.309066 2 F py 29 -0.294423 2 F dyz + 7 0.271860 1 B px 8 0.163403 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.611848D+00 + MO Center= -3.7D-17, -7.1D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.940768 1 B dyz 23 -0.836225 2 F py + 12 -0.565454 1 B dxz 19 0.514205 2 F py + 22 0.502618 2 F px 29 -0.489843 2 F dyz + 18 -0.309066 2 F px 27 0.294423 2 F dxz + 8 0.271860 1 B py 7 -0.163403 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.878316D+00 + MO Center= 4.3D-17, -3.9D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.581250 2 F s 17 -1.897150 2 F s + 30 -1.164552 2 F dzz 6 -1.120745 1 B s + 24 -1.046495 2 F pz 9 -0.884484 1 B pz + 25 -0.515342 2 F dxx 28 -0.515342 2 F dyy + 5 -0.371852 1 B pz 15 -0.302195 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.104682D+00 + MO Center= 6.6D-17, -1.2D-16, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956494 1 B dzz 20 0.684939 2 F pz + 10 -0.660197 1 B dxx 13 -0.660197 1 B dyy + 21 -0.509935 2 F s 6 0.346848 1 B s + 9 0.306558 1 B pz 2 0.254248 1 B s + 5 0.217156 1 B pz 24 -0.198053 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139201D+00 + MO Center= -4.2D-16, 2.5D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.850277 2 F dxx 28 -0.850277 2 F dyy + 10 -0.284348 1 B dxx 13 0.284348 1 B dyy + 26 -0.090292 2 F dxy 11 0.030195 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139201D+00 + MO Center= 6.8D-16, 5.3D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.700554 2 F dxy 11 -0.568695 1 B dxy + 25 0.045146 2 F dxx 28 -0.045146 2 F dyy + + Vector 26 Occ=0.000000D+00 E= 2.627073D+00 + MO Center= -3.9D-16, -3.6D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.490172 2 F dxz 29 1.150785 2 F dyz + 12 1.131585 1 B dxz 14 0.873867 1 B dyz + 22 -0.429100 2 F px 23 -0.331373 2 F py + 3 0.266054 1 B px 4 0.205460 1 B py + 18 0.134319 2 F px 19 0.103728 2 F py + + Vector 27 Occ=0.000000D+00 E= 2.627073D+00 + MO Center= -2.0D-16, -4.9D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.490172 2 F dyz 27 -1.150785 2 F dxz + 14 1.131585 1 B dyz 12 -0.873867 1 B dxz + 23 -0.429100 2 F py 22 0.331373 2 F px + 4 0.266054 1 B py 3 -0.205460 1 B px + 19 0.134319 2 F py 18 -0.103728 2 F px + + Vector 28 Occ=0.000000D+00 E= 3.497045D+00 + MO Center= 3.9D-17, -1.9D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.698189 2 F s 24 -2.055092 2 F pz + 5 -1.958723 1 B pz 30 1.505406 2 F dzz + 15 -1.298242 1 B dzz 2 -1.282979 1 B s + 17 -1.073846 2 F s 25 -0.602339 2 F dxx + 28 -0.602339 2 F dyy 6 -0.227822 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668537D+00 + MO Center= -8.8D-17, 2.5D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.205251 1 B s 15 -2.314060 1 B dzz + 10 -1.986063 1 B dxx 13 -1.986063 1 B dyy + 1 -0.464187 1 B s 6 0.270559 1 B s + 5 -0.241525 1 B pz 24 -0.229859 2 F pz + 20 -0.163821 2 F pz 30 0.146324 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445880D+00 + MO Center= -1.2D-17, -5.3D-18, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.614008 2 F s 25 -2.839487 2 F dxx + 28 -2.839487 2 F dyy 30 -2.193181 2 F dzz + 17 -1.983446 2 F s 24 -1.155086 2 F pz + 6 -0.984389 1 B s 9 -0.792351 1 B pz + 16 -0.672804 2 F s 5 -0.603846 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00713075 + x = 0.00000000 y = -0.00000000 z = 0.00713150 moments of inertia (a.u.) ------------------ - 43.117259089809 0.000000000000 0.000000000000 - 0.000000000000 43.117259089809 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.117453870815 0.000000000000 -0.000000000000 + 0.000000000000 43.117453870815 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - - 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 0.224632 -0.107171 -0.107171 0.438974 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + + 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 0.224625 -0.107180 -0.107180 0.438986 + 2 2 0 0 -7.299136 -3.649568 -3.649568 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 1 1 0 0.000000 0.000000 0.000000 -0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -7.299136 -3.649568 -3.649568 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428890 -15.163043 -15.163043 19.897196 - - - Parallel integral file used 4 records with 0 large values - + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -10.428889 -15.163088 -15.163088 19.897287 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -2876,106 +3830,123 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.46E-01 0.14E-01 0.2 - 3 9 0 0.18E-01 0.22E-02 0.2 - 4 12 0 0.52E-02 0.25E-03 0.1 - 5 15 0 0.13E-02 0.15E-04 0.2 - 6 18 2 0.23E-03 0.65E-06 0.1 - 7 19 3 0.37E-04 0.12E-07 0.1 + 1 3 0 0.16E+00 0.10+100 0.0 + 2 6 0 0.54E-01 0.36E-01 0.0 + 3 9 0 0.82E-02 0.14E-02 0.0 + 4 12 0 0.30E-02 0.27E-04 0.0 + 5 15 1 0.93E-03 0.11E-04 0.0 + 6 17 2 0.55E-03 0.11E-05 0.0 + 7 18 2 0.20E-03 0.16E-06 0.0 + 8 19 3 0.43E-04 0.57E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100382893882 a.u. - + + Ground state a -124.100382612976 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247314723 a.u. 6.7298 eV + Root 1 singlet a 0.247314433 a.u. 6.7298 eV ---------------------------------------------------------------------------- - Transition Moments X -1.31698 Y 0.23644 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.93763 - Transition Moments YY 0.00000 YZ -0.52739 ZZ 0.00000 - Dipole Oscillator Strength 0.29519 - - Occ. 4 a --- Virt. 8 a 0.08206 - Occ. 7 a --- Virt. 8 a 0.98439 - Occ. 7 a --- Virt. 12 a 0.13847 + Transition Moments X -0.04333 Y -1.33733 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.09665 + Transition Moments YY 0.00000 YZ 2.98304 ZZ 0.00000 + Dipole Oscillator Strength 0.2951823403 + Electric Quadrupole 0.0000007175 + Magnetic Dipole 0.0000034612 + Total Oscillator Strength 0.2951865191 + + Occ. 4 a --- Virt. 9 a 0.06579 + Occ. 7 a --- Virt. 8 a 0.58831 + Occ. 7 a --- Virt. 9 a 0.78925 + Occ. 7 a --- Virt. 11 a 0.10675 + Occ. 7 a --- Virt. 12 a 0.08820 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247314723 a.u. 6.7298 eV + Root 2 singlet a 0.247314433 a.u. 6.7298 eV ---------------------------------------------------------------------------- - Transition Moments X 0.23644 Y 1.31698 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.52739 - Transition Moments YY 0.00000 YZ -2.93763 ZZ 0.00000 - Dipole Oscillator Strength 0.29519 - - Occ. 4 a --- Virt. 9 a -0.08206 - Occ. 7 a --- Virt. 9 a -0.98439 - Occ. 7 a --- Virt. 11 a -0.13847 + Transition Moments X 1.33734 Y -0.04333 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -2.98303 + Transition Moments YY 0.00000 YZ 0.09666 ZZ 0.00000 + Dipole Oscillator Strength 0.2951861720 + Electric Quadrupole 0.0000007175 + Magnetic Dipole 0.0000034612 + Total Oscillator Strength 0.2951903507 + + Occ. 4 a --- Virt. 8 a -0.06578 + Occ. 7 a --- Virt. 8 a -0.78925 + Occ. 7 a --- Virt. 9 a 0.58831 + Occ. 7 a --- Virt. 11 a 0.08821 + Occ. 7 a --- Virt. 12 a -0.10675 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439261599 a.u. 11.9529 eV + Root 3 singlet a 0.439261471 a.u. 11.9529 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -1.18523 - Transition Moments XX -0.70705 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.70705 YZ 0.00000 ZZ 5.25066 - Dipole Oscillator Strength 0.41138 - - Occ. 5 a --- Virt. 8 a -0.05746 - Occ. 5 a --- Virt. 9 a 0.12264 - Occ. 6 a --- Virt. 8 a 0.12264 - Occ. 6 a --- Virt. 9 a 0.05746 - Occ. 7 a --- Virt. 10 a 0.97764 - Occ. 7 a --- Virt. 14 a 0.06839 - + Transition Moments X -0.00000 Y 0.00000 Z -1.18521 + Transition Moments XX -0.70712 XY 0.00002 XZ -0.00000 + Transition Moments YY -0.70703 YZ -0.00000 ZZ 5.25063 + Dipole Oscillator Strength 0.4113621971 + Electric Quadrupole 0.0000053399 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4113675370 + + Occ. 5 a --- Virt. 9 a 0.13486 + Occ. 6 a --- Virt. 8 a 0.13486 + Occ. 7 a --- Virt. 10 a 0.97764 + Occ. 7 a --- Virt. 14 a 0.06838 + Target root = 1 Target symmetry = none - Ground state energy = -124.100382893882 - Excitation energy = 0.247314722716 - Excited state energy = -123.853068171166 + Ground state energy = -124.100382612976 + Excitation energy = 0.247314432701 + Excited state energy = -123.853068180275 + + stored tddft:energy -123.853068180275 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet + CI vectors are stored in /scratch/bf_cis.civecs_singlet Line search: - step= 1.00 grad=-3.2D-06 hess= 9.8D-07 energy= -123.853068 mode=downhill - new step= 1.64 predicted energy= -123.853069 + step= 1.00 grad=-3.3D-06 hess= 9.9D-07 energy= -123.853068 mode=downhill + new step= 1.65 predicted energy= -123.853069 -------- 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 B 5.0000 0.00000000 0.00000000 -0.82993993 - 2 F 9.0000 0.00000000 0.00000000 0.48708278 - + 1 B 5.0000 -0.00000000 0.00000000 -0.82994799 + 2 F 9.0000 0.00000000 -0.00000000 0.48709084 + Atomic Mass ----------- - + B 11.009310 F 18.998400 + - - Effective nuclear repulsion energy (a.u.) 18.0809154405 + Effective nuclear repulsion energy (a.u.) 18.0806941147 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4422817027 - - + 0.0000000000 -0.0000000000 0.4423426338 + + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -2987,7 +3958,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3002,20 +3973,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -3024,274 +3995,410 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 13.5 - Time prior to 1st pass: 13.5 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1002993874 -1.42D+02 4.76D-05 2.61D-06 13.6 - d= 0,ls=0.0,diis 2 -124.1002996866 -2.99D-07 1.25D-05 1.43D-07 13.6 - d= 0,ls=0.0,diis 3 -124.1002997039 -1.72D-08 3.89D-06 3.63D-08 13.6 + d= 0,ls=0.0,diis 1 -124.1002978352 -1.42D+02 4.83D-05 2.68D-06 4.2 + d= 0,ls=0.0,diis 2 -124.1002981434 -3.08D-07 1.27D-05 1.48D-07 4.2 + d= 0,ls=0.0,diis 3 -124.1002981611 -1.77D-08 3.95D-06 3.74D-08 4.2 - Total DFT energy = -124.100299703852 - One electron energy = -207.637708630176 - Coulomb energy = 79.374663821541 - Exchange-Corr. energy = -13.918170335749 - Nuclear repulsion energy = 18.080915440532 + Total DFT energy = -124.100298161143 + One electron energy = -207.637319573985 + Coulomb energy = 79.374491630318 + Exchange-Corr. energy = -13.918164332198 + Nuclear repulsion energy = 18.080694114722 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-2.636053D+01 - MO Center= 1.1D-18, -2.6D-18, 4.9D-01, r^2= 1.2D-02 + + Vector 1 Occ=2.000000D+00 E=-2.636052D+01 + MO Center= -1.1D-19, 4.4D-20, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.704166D+00 - MO Center= -2.9D-18, 1.6D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.704170D+00 + MO Center= 4.0D-18, 8.2D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997054 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659231D+00 - MO Center= 1.6D-16, -2.5D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659223D+00 + MO Center= 4.4D-16, -8.3D-17, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537219 2 F s 21 0.395282 2 F s - 16 -0.224196 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.174840D-01 - MO Center= 3.0D-17, -1.7D-17, 4.3D-01, r^2= 5.6D-01 + 17 0.537219 2 F s 21 0.395289 2 F s + 16 -0.224196 2 F s 5 0.098907 1 B pz + 2 0.071865 1 B s 20 -0.069791 2 F pz + 1 -0.056794 1 B s 30 0.042927 2 F dzz + 15 0.033556 1 B dzz 25 0.028406 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.174770D-01 + MO Center= -1.7D-16, -3.5D-17, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585134 2 F pz 24 0.346013 2 F pz - 21 0.240813 2 F s 2 -0.195545 1 B s - 5 -0.189841 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.106668D-01 - MO Center= -6.9D-17, -3.2D-17, 4.1D-01, r^2= 5.2D-01 + 20 0.585131 2 F pz 24 0.346017 2 F pz + 21 0.240807 2 F s 2 -0.195546 1 B s + 5 -0.189837 1 B pz 17 0.113453 2 F s + 1 0.110224 1 B s 6 -0.073286 1 B s + 16 -0.054678 2 F s 15 -0.048308 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.106607D-01 + MO Center= 1.0D-16, 1.5D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.620273 2 F px 22 0.441488 2 F px - - Vector 6 Occ=2.000000D+00 E=-7.106668D-01 - MO Center= 2.4D-18, 1.7D-17, 4.1D-01, r^2= 5.2D-01 + 18 0.562711 2 F px 22 0.400519 2 F px + 19 -0.295762 2 F py 23 -0.210513 2 F py + 3 0.097439 1 B px 4 -0.051214 1 B py + 12 0.047230 1 B dxz 7 0.046583 1 B px + 27 -0.043289 2 F dxz + + Vector 6 Occ=2.000000D+00 E=-7.106607D-01 + MO Center= 7.2D-16, -3.5D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.620273 2 F py 23 0.441488 2 F py - - Vector 7 Occ=2.000000D+00 E=-3.997945D-01 - MO Center= 8.6D-17, -1.4D-17, -1.2D+00, r^2= 1.2D+00 + 19 0.562711 2 F py 23 0.400519 2 F py + 18 0.295762 2 F px 22 0.210513 2 F px + 4 0.097439 1 B py 3 0.051214 1 B px + 14 0.047230 1 B dyz 8 0.046583 1 B py + 29 -0.043289 2 F dyz + + Vector 7 Occ=2.000000D+00 E=-3.997968D-01 + MO Center= 1.3D-16, 1.1D-15, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688241 1 B s 5 -0.301406 1 B pz - 2 0.287092 1 B s 1 -0.185462 1 B s - 20 0.163160 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.218631D-01 - MO Center= 6.5D-17, 4.2D-17, -8.4D-01, r^2= 2.0D+00 + 6 0.688237 1 B s 5 -0.301404 1 B pz + 2 0.287095 1 B s 1 -0.185462 1 B s + 20 0.163165 2 F pz 9 -0.141869 1 B pz + 24 0.122678 2 F pz 21 -0.094075 2 F s + 17 -0.047893 2 F s 15 -0.027448 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.218599D-01 + MO Center= -8.7D-17, 2.4D-17, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.709792 1 B py 4 0.373901 1 B py - 23 -0.248976 2 F py 7 0.243436 1 B px - 19 -0.197696 2 F py - - Vector 9 Occ=0.000000D+00 E= 1.218631D-01 - MO Center= -5.9D-17, -1.0D-18, -8.4D-01, r^2= 2.0D+00 + 7 0.727708 1 B px 3 0.383344 1 B px + 22 -0.255257 2 F px 18 -0.202686 2 F px + 8 -0.183025 1 B py 4 -0.096414 1 B py + 23 0.064199 2 F py 19 0.050977 2 F py + + Vector 9 Occ=0.000000D+00 E= 1.218599D-01 + MO Center= -3.5D-16, -1.1D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.709792 1 B px 3 0.373901 1 B px - 22 -0.248976 2 F px 8 -0.243436 1 B py - 18 -0.197696 2 F px - - Vector 10 Occ=0.000000D+00 E= 2.948818D-01 - MO Center= -6.3D-17, 1.9D-17, -6.0D-01, r^2= 3.1D+00 + 8 0.727708 1 B py 4 0.383344 1 B py + 23 -0.255257 2 F py 19 -0.202686 2 F py + 7 0.183025 1 B px 3 0.096414 1 B px + 22 -0.064199 2 F px 18 -0.050977 2 F px + + Vector 10 Occ=0.000000D+00 E= 2.948801D-01 + MO Center= 2.9D-16, 8.6D-16, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337183 2 F s 9 1.309629 1 B pz - 6 1.005285 1 B s 24 0.341291 2 F pz - 5 0.173169 1 B pz 2 -0.157572 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.135701D-01 - MO Center= -9.4D-16, 2.3D-15, -8.2D-01, r^2= 2.1D+00 + 21 -1.337161 2 F s 9 1.309619 1 B pz + 6 1.005267 1 B s 24 0.341299 2 F pz + 5 0.173174 1 B pz 2 -0.157568 1 B s + 20 0.113787 2 F pz 16 0.097121 2 F s + 25 0.097431 2 F dxx 28 0.097431 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.135691D-01 + MO Center= 4.6D-16, 5.0D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.099028 1 B py 8 -0.997859 1 B py - 3 -0.463099 1 B px 7 0.420470 1 B px - - Vector 12 Occ=0.000000D+00 E= 6.135701D-01 - MO Center= -1.1D-15, -3.4D-16, -8.2D-01, r^2= 2.1D+00 + 4 1.192556 1 B py 8 -1.082781 1 B py + 29 -0.101827 2 F dyz 23 0.039877 2 F py + 14 0.039473 1 B dyz 19 -0.031323 2 F py + + Vector 12 Occ=0.000000D+00 E= 6.135691D-01 + MO Center= -4.7D-14, 5.1D-16, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.099028 1 B px 7 -0.997859 1 B px - 4 0.463099 1 B py 8 -0.420470 1 B py - - Vector 13 Occ=0.000000D+00 E= 6.197741D-01 - MO Center= 2.2D-15, -1.8D-15, -1.4D+00, r^2= 2.1D+00 + 3 1.192556 1 B px 7 -1.082781 1 B px + 27 -0.101827 2 F dxz 22 0.039877 2 F px + 12 0.039473 1 B dxz 18 -0.031323 2 F px + + Vector 13 Occ=0.000000D+00 E= 6.197721D-01 + MO Center= 4.5D-14, -5.1D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.661197 1 B s 2 -1.481061 1 B s - 5 0.521063 1 B pz 9 -0.441386 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.030209D-01 - MO Center= -1.4D-16, -1.8D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.661206 1 B s 2 -1.481072 1 B s + 5 0.521051 1 B pz 9 -0.441375 1 B pz + 21 -0.135845 2 F s 10 -0.103089 1 B dxx + 13 -0.103089 1 B dyy 20 -0.064613 2 F pz + 15 -0.062708 1 B dzz 1 0.040635 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.030038D-01 + MO Center= 3.2D-16, 2.4D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.079204 1 B pz 2 0.781312 1 B s - 9 -0.783794 1 B pz 6 -0.574137 1 B s - 20 0.398575 2 F pz 21 0.333076 2 F s - 15 -0.225505 1 B dzz 17 -0.224049 2 F s - 24 0.200821 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324363D+00 - MO Center= 6.4D-16, 2.2D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.079215 1 B pz 2 0.781305 1 B s + 9 -0.783816 1 B pz 6 -0.574139 1 B s + 20 0.398569 2 F pz 21 0.333095 2 F s + 15 -0.225490 1 B dzz 17 -0.224047 2 F s + 24 0.200821 2 F pz 10 0.108921 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324366D+00 + MO Center= -2.4D-16, 7.1D-17, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.144071 2 F s 17 -1.190316 2 F s - 24 1.125578 2 F pz 25 -0.584332 2 F dxx - 28 -0.584332 2 F dyy 30 -0.583276 2 F dzz - 20 -0.542781 2 F pz 2 0.536509 1 B s - 5 0.508748 1 B pz 15 0.506092 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455651D+00 - MO Center= 2.4D-15, -1.7D-15, -2.1D-01, r^2= 1.2D+00 + 21 2.144157 2 F s 17 -1.190343 2 F s + 24 1.125537 2 F pz 25 -0.584343 2 F dxx + 28 -0.584343 2 F dyy 30 -0.583287 2 F dzz + 20 -0.542780 2 F pz 2 0.536465 1 B s + 5 0.508714 1 B pz 15 0.506090 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455643D+00 + MO Center= -1.7D-15, -4.8D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.953665 1 B dxz 18 -0.675432 2 F px - 22 0.596732 2 F px 14 -0.379588 1 B dyz - 19 0.268843 2 F py 23 -0.237518 2 F py - 27 -0.220820 2 F dxz - - Vector 17 Occ=0.000000D+00 E= 1.455651D+00 - MO Center= 2.9D-15, 5.1D-16, -2.1D-01, r^2= 1.2D+00 + 12 0.974044 1 B dxz 18 -0.689823 2 F px + 22 0.609438 2 F px 14 -0.323838 1 B dyz + 19 0.229344 2 F py 27 -0.225547 2 F dxz + 23 -0.202619 2 F py 3 -0.112895 1 B px + 7 -0.083460 1 B px 29 0.074987 2 F dyz + + Vector 17 Occ=0.000000D+00 E= 1.455643D+00 + MO Center= 7.0D-15, -7.0D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.953665 1 B dyz 19 -0.675432 2 F py - 23 0.596732 2 F py 12 0.379588 1 B dxz - 18 -0.268843 2 F px 22 0.237518 2 F px - 29 -0.220820 2 F dyz - + 14 0.974044 1 B dyz 19 -0.689823 2 F py + 23 0.609438 2 F py 12 0.323838 1 B dxz + 18 -0.229344 2 F px 29 -0.225547 2 F dyz + 22 0.202619 2 F px 4 -0.112895 1 B py + 8 -0.083460 1 B py 27 -0.074987 2 F dxz + + Vector 18 Occ=0.000000D+00 E= 1.466466D+00 + MO Center= 6.0D-16, 2.7D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.372751 1 B dxy 10 -0.456352 1 B dxx + 13 0.456352 1 B dyy 26 0.311760 2 F dxy + 25 -0.103640 2 F dxx 28 0.103640 2 F dyy + + Vector 19 Occ=0.000000D+00 E= 1.466466D+00 + MO Center= -4.6D-15, 8.6D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.912704 1 B dxy 10 0.686375 1 B dxx + 13 -0.686375 1 B dyy 26 0.207281 2 F dxy + 25 0.155880 2 F dxx 28 -0.155880 2 F dyy + + Vector 20 Occ=0.000000D+00 E= 1.611983D+00 + MO Center= 2.5D-15, 1.2D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.059118 1 B dyz 23 -0.943588 2 F py + 19 0.581151 2 F py 29 -0.552333 2 F dyz + 8 0.306339 1 B py 12 0.281026 1 B dxz + 22 -0.250372 2 F px 18 0.154203 2 F px + 27 -0.146556 2 F dxz 4 -0.090428 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.611983D+00 + MO Center= -6.4D-16, -2.7D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.059118 1 B dxz 22 -0.943588 2 F px + 18 0.581151 2 F px 27 -0.552333 2 F dxz + 7 0.306339 1 B px 14 -0.281026 1 B dyz + 23 0.250372 2 F py 19 -0.154203 2 F py + 29 0.146556 2 F dyz 3 -0.090428 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.878432D+00 + MO Center= 2.5D-16, -1.7D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.577201 2 F s 17 -1.896148 2 F s + 30 -1.164431 2 F dzz 6 -1.119848 1 B s + 24 -1.047306 2 F pz 9 -0.883668 1 B pz + 25 -0.514983 2 F dxx 28 -0.514983 2 F dyy + 5 -0.371299 1 B pz 15 -0.301839 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.103370D+00 + MO Center= -4.2D-17, 2.0D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956320 1 B dzz 20 0.684115 2 F pz + 10 -0.659936 1 B dxx 13 -0.659936 1 B dyy + 21 -0.515893 2 F s 6 0.348408 1 B s + 9 0.307907 1 B pz 2 0.252785 1 B s + 5 0.215876 1 B pz 24 -0.197363 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139201D+00 + MO Center= 8.5D-16, -1.2D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.813008 2 F dxx 28 -0.813008 2 F dyy + 26 -0.506324 2 F dxy 10 -0.271306 1 B dxx + 13 0.271306 1 B dyy 11 0.168964 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139201D+00 + MO Center= -6.5D-15, 1.2D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.626015 2 F dxy 11 -0.542612 1 B dxy + 25 0.253162 2 F dxx 28 -0.253162 2 F dyy + 10 -0.084482 1 B dxx 13 0.084482 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.626272D+00 + MO Center= 1.7D-15, 5.2D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.589189 2 F dyz 14 1.206146 1 B dyz + 27 1.007600 2 F dxz 12 0.764738 1 B dxz + 23 -0.457103 2 F py 22 -0.289819 2 F px + 4 0.282943 1 B py 3 0.179396 1 B px + 19 0.143500 2 F py 8 0.098831 1 B py + + Vector 27 Occ=0.000000D+00 E= 2.626272D+00 + MO Center= 9.9D-17, -2.5D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.589189 2 F dxz 12 1.206146 1 B dxz + 29 -1.007600 2 F dyz 14 -0.764738 1 B dyz + 22 -0.457103 2 F px 23 0.289819 2 F py + 3 0.282943 1 B px 4 -0.179396 1 B py + 18 0.143500 2 F px 7 0.098831 1 B px + + Vector 28 Occ=0.000000D+00 E= 3.495423D+00 + MO Center= 3.7D-17, -1.3D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.696957 2 F s 24 -2.050687 2 F pz + 5 -1.953167 1 B pz 30 1.502235 2 F dzz + 2 -1.297792 1 B s 15 -1.286384 1 B dzz + 17 -1.075342 2 F s 25 -0.603672 2 F dxx + 28 -0.603672 2 F dyy 6 -0.230305 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668304D+00 + MO Center= 2.8D-17, -4.1D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.198789 1 B s 15 -2.320660 1 B dzz + 10 -1.985150 1 B dxx 13 -1.985150 1 B dyy + 1 -0.464937 1 B s 6 0.269608 1 B s + 5 -0.251572 1 B pz 24 -0.240683 2 F pz + 20 -0.163016 2 F pz 30 0.155252 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445019D+00 + MO Center= 5.3D-17, -6.9D-17, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.607611 2 F s 25 -2.838378 2 F dxx + 28 -2.838378 2 F dyy 30 -2.192988 2 F dzz + 17 -1.981565 2 F s 24 -1.153419 2 F pz + 6 -0.983603 1 B s 9 -0.791729 1 B pz + 16 -0.672602 2 F s 5 -0.602613 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00735088 + x = 0.00000000 y = -0.00000000 z = 0.00735494 moments of inertia (a.u.) ------------------ - 43.174614773634 0.000000000000 0.000000000000 - 0.000000000000 43.174614773634 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.175671781182 0.000000000000 -0.000000000000 + 0.000000000000 43.175671781182 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - - 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 0.222676 -0.109803 -0.109803 0.442282 - - 2 2 0 0 -7.299235 -3.649618 -3.649618 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299235 -3.649618 -3.649618 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428507 -15.176180 -15.176180 19.923854 - - - Parallel integral file used 4 records with 0 large values - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + + 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 0.222641 -0.109851 -0.109851 0.442343 + + 2 2 0 0 -7.299237 -3.649619 -3.649619 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -7.299237 -3.649619 -3.649619 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -10.428500 -15.176423 -15.176423 19.924345 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -3306,85 +4413,101 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.1 - 2 6 0 0.46E-01 0.14E-01 0.2 - 3 9 0 0.19E-01 0.22E-02 0.1 - 4 12 0 0.53E-02 0.26E-03 0.1 - 5 15 0 0.13E-02 0.15E-04 0.2 - 6 18 2 0.23E-03 0.66E-06 0.2 - 7 19 3 0.37E-04 0.13E-07 0.1 + 1 3 0 0.16E+00 0.10+100 0.0 + 2 6 0 0.41E-01 0.16E-01 0.0 + 3 9 0 0.19E-01 0.22E-02 0.0 + 4 12 0 0.95E-02 0.64E-03 0.0 + 5 15 1 0.12E-01 0.22E-03 0.0 + 6 17 2 0.35E-02 0.63E-04 0.0 + 7 18 2 0.97E-03 0.43E-05 0.0 + 8 19 2 0.16E-03 0.13E-06 0.0 + 9 20 3 0.32E-04 0.47E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100299703852 a.u. - + + Ground state a -124.100298161143 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247232687 a.u. 6.7275 eV + Root 1 singlet a 0.247231152 a.u. 6.7275 eV ---------------------------------------------------------------------------- - Transition Moments X -0.16203 Y -1.32782 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.36156 - Transition Moments YY 0.00000 YZ 2.96293 ZZ 0.00000 - Dipole Oscillator Strength 0.29493 - - Occ. 4 a --- Virt. 8 a 0.08037 - Occ. 7 a --- Virt. 8 a 0.96297 - Occ. 7 a --- Virt. 9 a -0.20421 - Occ. 7 a --- Virt. 11 a 0.12013 - Occ. 7 a --- Virt. 12 a 0.06882 + Transition Moments X -0.32447 Y 1.29771 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.72405 + Transition Moments YY 0.00000 YZ -2.89578 ZZ -0.00000 + Dipole Oscillator Strength 0.2949184311 + Electric Quadrupole 0.0000007170 + Magnetic Dipole 0.0000034615 + Total Oscillator Strength 0.2949226095 + + Occ. 4 a --- Virt. 9 a -0.07244 + Occ. 7 a --- Virt. 8 a 0.46450 + Occ. 7 a --- Virt. 9 a -0.86790 + Occ. 7 a --- Virt. 11 a -0.13398 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247232687 a.u. 6.7275 eV + Root 2 singlet a 0.247231153 a.u. 6.7275 eV ---------------------------------------------------------------------------- - Transition Moments X -1.32782 Y 0.16203 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.96293 - Transition Moments YY 0.00000 YZ -0.36156 ZZ 0.00000 - Dipole Oscillator Strength 0.29493 - - Occ. 4 a --- Virt. 9 a 0.08037 - Occ. 7 a --- Virt. 8 a 0.20421 - Occ. 7 a --- Virt. 9 a 0.96297 - Occ. 7 a --- Virt. 11 a -0.06882 - Occ. 7 a --- Virt. 12 a 0.12013 + Transition Moments X 1.29771 Y 0.32446 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -2.89579 + Transition Moments YY 0.00000 YZ -0.72403 ZZ -0.00000 + Dipole Oscillator Strength 0.2949199752 + Electric Quadrupole 0.0000007170 + Magnetic Dipole 0.0000034615 + Total Oscillator Strength 0.2949241537 + + Occ. 4 a --- Virt. 8 a -0.07243 + Occ. 7 a --- Virt. 8 a -0.86790 + Occ. 7 a --- Virt. 9 a -0.46450 + Occ. 7 a --- Virt. 12 a -0.13397 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439218225 a.u. 11.9517 eV + Root 3 singlet a 0.439217463 a.u. 11.9517 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 1.18510 - Transition Moments XX 0.70650 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.70650 YZ 0.00000 ZZ -5.25137 - Dipole Oscillator Strength 0.41124 - - Occ. 5 a --- Virt. 8 a -0.07121 - Occ. 5 a --- Virt. 9 a -0.11584 - Occ. 6 a --- Virt. 8 a -0.11584 - Occ. 6 a --- Virt. 9 a 0.07121 - Occ. 7 a --- Virt. 10 a -0.97746 - Occ. 7 a --- Virt. 14 a -0.06870 - + Transition Moments X -0.00000 Y -0.00000 Z 1.18509 + Transition Moments XX 0.70649 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.70649 YZ 0.00000 ZZ -5.25140 + Dipole Oscillator Strength 0.4112344495 + Electric Quadrupole 0.0000053387 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4112397882 + + Occ. 5 a --- Virt. 8 a -0.13218 + Occ. 6 a --- Virt. 9 a -0.13218 + Occ. 7 a --- Virt. 10 a -0.97745 + Occ. 7 a --- Virt. 14 a -0.06870 + Target root = 1 Target symmetry = none - Ground state energy = -124.100299703852 - Excitation energy = 0.247232686681 - Excited state energy = -123.853067017171 - - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet - + Ground state energy = -124.100298161143 + Excitation energy = 0.247231152457 + Excited state energy = -123.853067008686 + + stored tddft:energy -123.853067008686 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + + CI vectors are stored in /scratch/bf_cis.civecs_singlet + + NWChem TDDFT Gradient Module ---------------------------- - - - ./bf_cis.civecs_singlet + + + /scratch/bf_cis.civecs_singlet + + + CIS/6-31G* BF Optimization - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 14.7s wall: 20.8s - -TDDFT Energy Check( 1) = 0.24723268668132 + Singlet roots 1 + + Start at time cpu: 3.8s wall: 4.6s + + nroot: 1 +TDDFT Energy Check( 1) = 0.24723115245694 Iterative solution of linear equations @@ -3393,20 +4516,38 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 21.5 + Start time 4.7 iter nsub residual time ---- ------ -------- --------- - 1 1 2.82D-02 21.6 - 2 2 1.89D-02 21.8 - 3 3 5.08D-03 21.9 - 4 4 6.77D-04 22.1 - 5 5 6.98D-05 22.2 - Dipole Moment X 0.00000 Y 0.00000 Z -0.62988 - + 1 1 2.88D-02 4.7 + 2 2 1.89D-02 4.8 + 3 3 5.90D-03 4.8 + 4 4 6.77D-04 4.8 + 5 5 6.63D-05 4.8 + + 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 -0.000000 + 1 0 0 1 -0.187614 + + 2 2 0 0 -7.068591 + 2 1 1 0 0.482656 + 2 1 0 1 -0.000000 + 2 0 2 0 -8.878248 + 2 0 1 1 0.000000 + 2 0 0 2 -8.485545 + + No. of electrons (tr(P*S)): 0.1400000E+02 - + Root 1 @@ -3415,24 +4556,24 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 B 0.000000 0.000000 -1.568359 0.000000 0.000000 -0.000750 - 2 F 0.000000 0.000000 0.920453 0.000000 0.000000 0.000750 - - TDDFT Gradient time cpu: 2.1s wall: 2.3s + 1 B -0.000000 0.000000 -1.568374 -0.000000 0.000000 -0.000763 + 2 F 0.000000 -0.000000 0.920468 0.000000 -0.000000 0.000763 + + TDDFT Gradient time cpu: 0.3s wall: 0.3s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -123.85306702 -1.1D-06 0.00075 0.00043 0.00122 0.00212 23.1 +@ 3 -123.85306701 -1.1D-06 0.00076 0.00044 0.00123 0.00214 4.9 - + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -3444,7 +4585,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3459,20 +4600,20 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -3481,272 +4622,412 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 16.8 - Time prior to 1st pass: 16.8 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003791098 -1.42D+02 4.49D-05 2.36D-06 16.8 - d= 0,ls=0.0,diis 2 -124.1003793677 -2.58D-07 1.13D-05 1.47D-07 16.8 - d= 0,ls=0.0,diis 3 -124.1003793830 -1.52D-08 3.87D-06 3.77D-08 16.8 + d= 0,ls=0.0,diis 1 -124.1003788687 -1.42D+02 4.56D-05 2.44D-06 5.0 + d= 0,ls=0.0,diis 2 -124.1003791351 -2.66D-07 1.15D-05 1.51D-07 5.0 + d= 0,ls=0.0,diis 3 -124.1003791508 -1.57D-08 3.93D-06 3.90D-08 5.0 - Total DFT energy = -124.100379382960 - One electron energy = -207.657579651327 - Coulomb energy = 79.383206589034 - Exchange-Corr. energy = -13.918432085534 - Nuclear repulsion energy = 18.092425764867 + Total DFT energy = -124.100379150812 + One electron energy = -207.657514627733 + Coulomb energy = 79.383173825612 + Exchange-Corr. energy = -13.918430367542 + Nuclear repulsion energy = 18.092392018851 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636076D+01 - MO Center= 6.5D-19, 1.5D-18, 4.9D-01, r^2= 1.2D-02 + MO Center= 8.2D-20, 7.0D-20, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - + Vector 2 Occ=2.000000D+00 E=-7.703923D+00 - MO Center= 2.3D-18, 5.8D-18, -8.3D-01, r^2= 4.0D-02 + MO Center= 1.4D-18, 7.3D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659665D+00 - MO Center= -2.0D-17, 1.5D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659664D+00 + MO Center= 2.4D-16, 1.5D-16, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537249 2 F s 21 0.394921 2 F s - 16 -0.224180 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.178445D-01 - MO Center= -2.0D-17, 5.2D-17, 4.3D-01, r^2= 5.6D-01 + 17 0.537249 2 F s 21 0.394922 2 F s + 16 -0.224181 2 F s 5 0.099136 1 B pz + 2 0.072016 1 B s 20 -0.069930 2 F pz + 1 -0.056906 1 B s 30 0.042948 2 F dzz + 15 0.033636 1 B dzz 25 0.028434 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.178433D-01 + MO Center= 9.5D-17, -1.1D-16, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.585271 2 F pz 24 0.345825 2 F pz - 21 0.241155 2 F s 2 -0.195510 1 B s - 5 -0.190059 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.109838D-01 - MO Center= -1.4D-17, -5.3D-17, 4.1D-01, r^2= 5.2D-01 + 21 0.241154 2 F s 2 -0.195510 1 B s + 5 -0.190058 1 B pz 17 0.113514 2 F s + 1 0.110222 1 B s 6 -0.073055 1 B s + 16 -0.054711 2 F s 15 -0.048383 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.109829D-01 + MO Center= 5.7D-17, -6.7D-18, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.620595 2 F py 23 0.441629 2 F py - - Vector 6 Occ=2.000000D+00 E=-7.109838D-01 - MO Center= 5.2D-17, -2.7D-17, 4.1D-01, r^2= 5.2D-01 + 19 0.634318 2 F py 23 0.451395 2 F py + 4 0.109965 1 B py 14 0.053285 1 B dyz + 8 0.052443 1 B py 29 -0.048834 2 F dyz + 18 -0.041893 2 F px 22 -0.029812 2 F px + + Vector 6 Occ=2.000000D+00 E=-7.109829D-01 + MO Center= -6.2D-16, -1.2D-15, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.620595 2 F px 22 0.441629 2 F px - - Vector 7 Occ=2.000000D+00 E=-3.996679D-01 - MO Center= -4.4D-19, -2.8D-17, -1.2D+00, r^2= 1.2D+00 + 18 0.634318 2 F px 22 0.451395 2 F px + 3 0.109965 1 B px 12 0.053285 1 B dxz + 7 0.052443 1 B px 27 -0.048834 2 F dxz + 19 0.041893 2 F py 23 0.029812 2 F py + + Vector 7 Occ=2.000000D+00 E=-3.996681D-01 + MO Center= 3.9D-16, -7.2D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688421 1 B s 5 -0.301516 1 B pz - 2 0.286923 1 B s 1 -0.185440 1 B s - 20 0.162934 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.220361D-01 - MO Center= 1.5D-17, 1.5D-16, -8.4D-01, r^2= 2.0D+00 + 6 0.688420 1 B s 5 -0.301516 1 B pz + 2 0.286924 1 B s 1 -0.185440 1 B s + 20 0.162934 2 F pz 9 -0.141857 1 B pz + 24 0.122432 2 F pz 21 -0.094176 2 F s + 17 -0.047941 2 F s 15 -0.027457 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.220358D-01 + MO Center= -4.3D-16, 1.1D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.749667 1 B py 4 0.394580 1 B py - 23 -0.263118 2 F py 19 -0.208851 2 F py - - Vector 9 Occ=0.000000D+00 E= 1.220361D-01 - MO Center= -1.9D-17, -1.8D-16, -8.4D-01, r^2= 2.0D+00 + 8 0.633633 1 B py 7 -0.402494 1 B px + 4 0.333508 1 B py 23 -0.222392 2 F py + 3 -0.211849 1 B px 19 -0.176525 2 F py + 22 0.141267 2 F px 18 0.112131 2 F px + + Vector 9 Occ=0.000000D+00 E= 1.220358D-01 + MO Center= -7.9D-16, -1.9D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.749667 1 B px 3 0.394580 1 B px - 22 -0.263118 2 F px 18 -0.208851 2 F px - - Vector 10 Occ=0.000000D+00 E= 2.949759D-01 - MO Center= -4.0D-17, -2.6D-17, -6.0D-01, r^2= 3.1D+00 + 7 0.633633 1 B px 8 0.402494 1 B py + 3 0.333508 1 B px 22 -0.222392 2 F px + 4 0.211849 1 B py 18 -0.176525 2 F px + 23 -0.141267 2 F py 19 -0.112131 2 F py + + Vector 10 Occ=0.000000D+00 E= 2.949757D-01 + MO Center= 1.0D-15, 6.1D-17, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.338292 2 F s 9 1.310136 1 B pz - 6 1.006185 1 B s 24 0.340880 2 F pz - 5 0.172870 1 B pz 2 -0.157796 1 B s - + 21 -1.338289 2 F s 9 1.310135 1 B pz + 6 1.006183 1 B s 24 0.340882 2 F pz + 5 0.172871 1 B pz 2 -0.157796 1 B s + 20 0.113372 2 F pz 16 0.097144 2 F s + 25 0.097522 2 F dxx 28 0.097522 2 F dyy + Vector 11 Occ=0.000000D+00 E= 6.136316D-01 - MO Center= -4.6D-15, -5.3D-15, -8.2D-01, r^2= 2.1D+00 + MO Center= -2.7D-14, -2.3D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.899849 1 B py 8 -0.816869 1 B py - 3 0.782679 1 B px 7 -0.710504 1 B px - + 3 0.913830 1 B px 7 -0.829561 1 B px + 4 0.766309 1 B py 8 -0.695644 1 B py + 27 -0.078138 2 F dxz 29 -0.065524 2 F dyz + 22 0.030364 2 F px 12 0.030172 1 B dxz + 23 0.025462 2 F py 14 0.025301 1 B dyz + Vector 12 Occ=0.000000D+00 E= 6.136316D-01 - MO Center= 4.3D-15, -3.8D-15, -8.2D-01, r^2= 2.1D+00 + MO Center= -1.5D-14, 1.7D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.899849 1 B px 7 -0.816869 1 B px - 4 -0.782679 1 B py 8 0.710504 1 B py - - Vector 13 Occ=0.000000D+00 E= 6.198873D-01 - MO Center= 1.4D-16, 8.9D-15, -1.4D+00, r^2= 2.1D+00 + 4 0.913830 1 B py 8 -0.829561 1 B py + 3 -0.766309 1 B px 7 0.695644 1 B px + 29 -0.078138 2 F dyz 27 0.065524 2 F dxz + 23 0.030364 2 F py 14 0.030172 1 B dyz + 22 -0.025462 2 F px 12 -0.025301 1 B dxz + + Vector 13 Occ=0.000000D+00 E= 6.198870D-01 + MO Center= 4.3D-14, 5.1D-15, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.660760 1 B s 2 -1.480523 1 B s - 5 0.521675 1 B pz 9 -0.441936 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.039179D-01 - MO Center= 6.7D-17, -7.0D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.660761 1 B s 2 -1.480525 1 B s + 5 0.521673 1 B pz 9 -0.441934 1 B pz + 21 -0.135940 2 F s 10 -0.103122 1 B dxx + 13 -0.103122 1 B dyy 20 -0.064595 2 F pz + 15 -0.062696 1 B dzz 1 0.040643 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.039155D-01 + MO Center= -5.3D-16, 1.6D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.078670 1 B pz 2 0.781639 1 B s - 9 -0.782684 1 B pz 6 -0.574027 1 B s - 20 0.398863 2 F pz 21 0.332085 2 F s - 15 -0.226259 1 B dzz 17 -0.224170 2 F s - 24 0.200841 2 F pz - + 5 1.078672 1 B pz 2 0.781637 1 B s + 9 -0.782687 1 B pz 6 -0.574027 1 B s + 20 0.398862 2 F pz 21 0.332088 2 F s + 15 -0.226257 1 B dzz 17 -0.224169 2 F s + 24 0.200841 2 F pz 10 0.109362 1 B dxx + Vector 15 Occ=0.000000D+00 E= 1.324224D+00 - MO Center= 3.2D-16, 7.3D-16, 8.2D-01, r^2= 1.3D+00 + MO Center= -5.3D-17, 9.2D-19, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.139643 2 F s 17 -1.188958 2 F s - 24 1.127734 2 F pz 25 -0.583793 2 F dxx - 28 -0.583793 2 F dyy 30 -0.582731 2 F dzz - 20 -0.542806 2 F pz 2 0.538794 1 B s - 5 0.510504 1 B pz 15 0.506185 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.456052D+00 - MO Center= -4.3D-16, 9.4D-16, -2.1D-01, r^2= 1.2D+00 + 21 2.139656 2 F s 17 -1.188962 2 F s + 24 1.127727 2 F pz 25 -0.583795 2 F dxx + 28 -0.583795 2 F dyy 30 -0.582732 2 F dzz + 20 -0.542806 2 F pz 2 0.538787 1 B s + 5 0.510499 1 B pz 15 0.506184 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.456051D+00 + MO Center= 2.4D-15, 1.2D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.843531 1 B dyz 19 -0.599356 2 F py - 12 -0.581715 1 B dxz 23 0.529963 2 F py - 18 0.413327 2 F px 22 -0.365472 2 F px - 29 -0.194941 2 F dyz - - Vector 17 Occ=0.000000D+00 E= 1.456052D+00 - MO Center= -1.6D-15, 2.8D-15, -2.1D-01, r^2= 1.2D+00 + 14 0.989999 1 B dyz 19 -0.703420 2 F py + 23 0.621977 2 F py 12 -0.264291 1 B dxz + 29 -0.228791 2 F dyz 18 0.187786 2 F px + 22 -0.166044 2 F px 4 -0.114928 1 B py + 8 -0.085474 1 B py 27 0.061078 2 F dxz + + Vector 17 Occ=0.000000D+00 E= 1.456051D+00 + MO Center= 6.9D-15, -1.7D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.843531 1 B dxz 18 -0.599356 2 F px - 14 0.581715 1 B dyz 22 0.529963 2 F px - 19 -0.413327 2 F py 23 0.365472 2 F py - 27 -0.194941 2 F dxz - + 12 0.989999 1 B dxz 18 -0.703420 2 F px + 22 0.621977 2 F px 14 0.264291 1 B dyz + 27 -0.228791 2 F dxz 19 -0.187786 2 F py + 23 0.166044 2 F py 3 -0.114928 1 B px + 7 -0.085474 1 B px 29 -0.061078 2 F dyz + + Vector 18 Occ=0.000000D+00 E= 1.466451D+00 + MO Center= -1.7D-15, -3.2D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.872481 1 B dxy 10 0.699137 1 B dxx + 13 -0.699137 1 B dyy 26 0.198522 2 F dxy + 25 0.159080 2 F dxx 28 -0.159080 2 F dyy + + Vector 19 Occ=0.000000D+00 E= 1.466451D+00 + MO Center= -7.2D-15, 1.6D-14, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.398273 1 B dxy 10 -0.436240 1 B dxx + 13 0.436240 1 B dyy 26 0.318160 2 F dxy + 25 -0.099261 2 F dxx 28 0.099261 2 F dyy + + Vector 20 Occ=0.000000D+00 E= 1.611861D+00 + MO Center= -6.9D-16, 1.6D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.071714 1 B dxz 22 -0.952610 2 F px + 18 0.585788 2 F px 27 -0.558056 2 F dxz + 7 0.309688 1 B px 14 0.237022 1 B dyz + 23 -0.210681 2 F py 19 0.129554 2 F py + 29 -0.123420 2 F dyz 3 -0.091515 1 B px + + Vector 21 Occ=0.000000D+00 E= 1.611861D+00 + MO Center= -4.5D-16, 2.3D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.071714 1 B dyz 23 -0.952610 2 F py + 19 0.585788 2 F py 29 -0.558056 2 F dyz + 8 0.309688 1 B py 12 -0.237022 1 B dxz + 22 0.210681 2 F px 18 -0.129554 2 F px + 27 0.123420 2 F dxz 4 -0.091515 1 B py + + Vector 22 Occ=0.000000D+00 E= 1.878329D+00 + MO Center= 1.5D-16, 1.8D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.581057 2 F s 17 -1.897099 2 F s + 30 -1.164547 2 F dzz 6 -1.120704 1 B s + 24 -1.046528 2 F pz 9 -0.884445 1 B pz + 25 -0.515321 2 F dxx 28 -0.515321 2 F dyy + 5 -0.371825 1 B pz 15 -0.302177 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.104651D+00 + MO Center= -2.8D-18, 2.4D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956493 1 B dzz 20 0.684901 2 F pz + 10 -0.660185 1 B dxx 13 -0.660185 1 B dyy + 21 -0.510163 2 F s 6 0.346911 1 B s + 9 0.306611 1 B pz 2 0.254185 1 B s + 5 0.217107 1 B pz 24 -0.198014 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139207D+00 + MO Center= -6.4D-16, -9.2D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.820119 2 F dxx 28 -0.820119 2 F dyy + 26 -0.457882 2 F dxy 10 -0.274245 1 B dxx + 13 0.274245 1 B dyy 11 0.153114 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139207D+00 + MO Center= 9.2D-16, 1.7D-15, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.640238 2 F dxy 11 -0.548489 1 B dxy + 25 0.228941 2 F dxx 28 -0.228941 2 F dyy + 10 -0.076557 1 B dxx 13 0.076557 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.627051D+00 + MO Center= -2.3D-16, -3.5D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.856830 2 F dxz 12 1.409997 1 B dxz + 22 -0.534661 2 F px 3 0.331481 1 B px + 29 0.311307 2 F dyz 14 0.236393 1 B dyz + 18 0.167380 2 F px 7 0.115358 1 B px + 23 -0.089639 2 F py 4 0.055574 1 B py + + Vector 27 Occ=0.000000D+00 E= 2.627051D+00 + MO Center= 2.2D-16, 1.8D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.856830 2 F dyz 14 1.409997 1 B dyz + 23 -0.534661 2 F py 4 0.331481 1 B py + 27 -0.311307 2 F dxz 12 -0.236393 1 B dxz + 19 0.167380 2 F py 8 0.115358 1 B py + 22 0.089639 2 F px 3 -0.055574 1 B px + + Vector 28 Occ=0.000000D+00 E= 3.496992D+00 + MO Center= 8.1D-18, -5.9D-18, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.698100 2 F s 24 -2.054911 2 F pz + 5 -1.958499 1 B pz 30 1.505286 2 F dzz + 15 -1.297752 1 B dzz 2 -1.283597 1 B s + 17 -1.073897 2 F s 25 -0.602378 2 F dxx + 28 -0.602378 2 F dyy 6 -0.227921 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668562D+00 + MO Center= -3.4D-17, 2.2D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.204989 1 B s 15 -2.314333 1 B dzz + 10 -1.986027 1 B dxx 13 -1.986027 1 B dyy + 1 -0.464218 1 B s 6 0.270519 1 B s + 5 -0.241941 1 B pz 24 -0.230305 2 F pz + 20 -0.163788 2 F pz 30 0.146701 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445846D+00 + MO Center= -6.0D-18, 1.1D-17, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.613761 2 F s 25 -2.839445 2 F dxx + 28 -2.839445 2 F dyy 30 -2.193165 2 F dzz + 17 -1.983375 2 F s 24 -1.155028 2 F pz + 6 -0.984358 1 B s 9 -0.792327 1 B pz + 16 -0.672796 2 F s 5 -0.603807 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00714011 + x = 0.00000000 y = -0.00000000 z = 0.00714073 moments of inertia (a.u.) ------------------ - 43.119697235698 0.000000000000 0.000000000000 - 0.000000000000 43.119697235698 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.119858089982 0.000000000000 -0.000000000000 + 0.000000000000 43.119858089982 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - - 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 0.224491 -0.107312 -0.107312 0.439115 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + + 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 0.224485 -0.107319 -0.107319 0.439124 + 2 2 0 0 -7.299078 -3.649539 -3.649539 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -7.299078 -3.649539 -3.649539 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428812 -15.163571 -15.163571 19.898329 - - - Parallel integral file used 4 records with 0 large values - + 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 0 2 -10.428811 -15.163607 -15.163607 19.898404 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -3761,66 +5042,83 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.1 - 2 6 0 0.46E-01 0.14E-01 0.1 - 3 9 0 0.19E-01 0.22E-02 0.1 - 4 12 0 0.52E-02 0.25E-03 0.2 - 5 15 0 0.13E-02 0.15E-04 0.2 - 6 18 2 0.23E-03 0.65E-06 0.2 - 7 19 3 0.37E-04 0.12E-07 0.1 + 1 3 0 0.54E-01 0.10+100 0.0 + 2 6 0 0.15E-01 0.24E-02 0.0 + 3 9 0 0.12E-01 0.37E-03 0.0 + 4 12 0 0.51E-02 0.25E-03 0.0 + 5 15 2 0.44E-02 0.61E-04 0.0 + 6 16 2 0.11E-02 0.94E-05 0.0 + 7 17 2 0.34E-03 0.44E-06 0.0 + 8 18 3 0.61E-04 0.18E-07 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100379382960 a.u. - + + Ground state a -124.100379150812 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247313650 a.u. 6.7297 eV + Root 1 singlet a 0.247313435 a.u. 6.7297 eV ---------------------------------------------------------------------------- - Transition Moments X 0.14816 Y 1.32980 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.33049 - Transition Moments YY 0.00000 YZ -2.96628 ZZ 0.00000 - Dipole Oscillator Strength 0.29518 - - Occ. 4 a --- Virt. 8 a -0.08098 - Occ. 7 a --- Virt. 8 a -0.97143 - Occ. 7 a --- Virt. 9 a -0.15922 - Occ. 7 a --- Virt. 11 a -0.11390 - Occ. 7 a --- Virt. 12 a 0.07874 + Transition Moments X 0.42764 Y -1.26786 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.95390 + Transition Moments YY -0.00000 YZ 2.82811 ZZ 0.00000 + Dipole Oscillator Strength 0.2951836688 + Electric Quadrupole 0.0000007176 + Magnetic Dipole 0.0000034614 + Total Oscillator Strength 0.2951878477 + + Occ. 4 a --- Virt. 8 a 0.07970 + Occ. 7 a --- Virt. 8 a 0.95603 + Occ. 7 a --- Virt. 9 a 0.23457 + Occ. 7 a --- Virt. 11 a 0.05041 + Occ. 7 a --- Virt. 12 a 0.12896 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247313650 a.u. 6.7297 eV + Root 2 singlet a 0.247313435 a.u. 6.7297 eV ---------------------------------------------------------------------------- - Transition Moments X 1.32980 Y -0.14816 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -2.96628 - Transition Moments YY 0.00000 YZ 0.33049 ZZ 0.00000 - Dipole Oscillator Strength 0.29518 - - Occ. 4 a --- Virt. 9 a -0.08098 - Occ. 7 a --- Virt. 8 a 0.15922 - Occ. 7 a --- Virt. 9 a -0.97143 - Occ. 7 a --- Virt. 11 a -0.07874 - Occ. 7 a --- Virt. 12 a -0.11390 + Transition Moments X -1.26786 Y -0.42764 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 2.82811 + Transition Moments YY 0.00000 YZ 0.95390 ZZ -0.00000 + Dipole Oscillator Strength 0.2951836572 + Electric Quadrupole 0.0000007176 + Magnetic Dipole 0.0000034614 + Total Oscillator Strength 0.2951878361 + + Occ. 4 a --- Virt. 9 a 0.07970 + Occ. 7 a --- Virt. 8 a -0.23457 + Occ. 7 a --- Virt. 9 a 0.95603 + Occ. 7 a --- Virt. 11 a 0.12896 + Occ. 7 a --- Virt. 12 a -0.05041 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439255431 a.u. 11.9528 eV + Root 3 singlet a 0.439255287 a.u. 11.9527 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 1.18527 - Transition Moments XX 0.70698 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.70698 YZ 0.00000 ZZ -5.25073 - Dipole Oscillator Strength 0.41140 - - Occ. 5 a --- Virt. 8 a -0.13053 - Occ. 6 a --- Virt. 9 a -0.13053 - Occ. 7 a --- Virt. 10 a -0.97764 - Occ. 7 a --- Virt. 14 a -0.06839 - + Transition Moments X -0.00000 Y 0.00000 Z -1.18528 + Transition Moments XX -0.70697 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.70697 YZ -0.00000 ZZ 5.25075 + Dipole Oscillator Strength 0.4114004333 + Electric Quadrupole 0.0000053397 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4114057730 + + Occ. 5 a --- Virt. 8 a 0.11887 + Occ. 5 a --- Virt. 9 a 0.06493 + Occ. 6 a --- Virt. 8 a -0.06493 + Occ. 6 a --- Virt. 9 a 0.11887 + Occ. 7 a --- Virt. 10 a 0.97764 + Occ. 7 a --- Virt. 14 a 0.06839 + Target root = 1 Target symmetry = none - Ground state energy = -124.100379382960 - Excitation energy = 0.247313650109 - Excited state energy = -123.853065732851 + Ground state energy = -124.100379150812 + Excitation energy = 0.247313435354 + Excited state energy = -123.853065715458 + + stored tddft:energy -123.853065715458 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet + CI vectors are stored in /scratch/bf_cis.civecs_singlet Line search: step= 1.00 grad=-1.2D-06 hess= 2.5D-06 energy= -123.853066 mode=bracket new step= 0.24 predicted energy= -123.853067 @@ -3828,41 +5126,41 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- 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 B 5.0000 0.00000000 0.00000000 -0.82983931 - 2 F 9.0000 0.00000000 0.00000000 0.48698217 - + 1 B 5.0000 -0.00000000 0.00000000 -0.82984434 + 2 F 9.0000 0.00000000 -0.00000000 0.48698719 + Atomic Mass ----------- - + B 11.009310 F 18.998400 + - - Effective nuclear repulsion energy (a.u.) 18.0836783758 + Effective nuclear repulsion energy (a.u.) 18.0835404146 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4415211908 - - + 0.0000000000 -0.0000000000 0.4415591598 + + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -3874,7 +5172,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3889,20 +5187,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -3911,269 +5209,408 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 17.9 - Time prior to 1st pass: 17.9 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003187724 -1.42D+02 3.40D-05 1.36D-06 18.0 - d= 0,ls=0.0,diis 2 -124.1003189205 -1.48D-07 8.57D-06 8.47D-08 18.0 + d= 0,ls=0.0,diis 1 -124.1003178102 -1.42D+02 3.44D-05 1.39D-06 5.4 + d= 0,ls=0.0,diis 2 -124.1003179618 -1.52D-07 8.67D-06 8.68D-08 5.4 - Total DFT energy = -124.100318920481 - One electron energy = -207.641730234893 - Coulomb energy = 79.375856326410 - Exchange-Corr. energy = -13.918123387820 - Nuclear repulsion energy = 18.083678375822 + Total DFT energy = -124.100317961787 + One electron energy = -207.641477603552 + Coulomb energy = 79.375737393484 + Exchange-Corr. energy = -13.918118166342 + Nuclear repulsion energy = 18.083540414623 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636069D+01 - MO Center= 6.5D-18, -1.4D-18, 4.9D-01, r^2= 1.2D-02 + MO Center= 6.0D-20, -1.1D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.704101D+00 - MO Center= 8.6D-19, 1.2D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.704104D+00 + MO Center= -3.9D-18, -4.7D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659379D+00 - MO Center= -1.0D-18, 2.5D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659374D+00 + MO Center= -7.6D-17, 4.2D-16, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537233 2 F s 21 0.395191 2 F s - 16 -0.224193 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.176134D-01 - MO Center= 3.7D-17, -2.6D-18, 4.3D-01, r^2= 5.6D-01 + 17 0.537232 2 F s 21 0.395196 2 F s + 16 -0.224193 2 F s 5 0.098965 1 B pz + 2 0.071902 1 B s 20 -0.069822 2 F pz + 1 -0.056820 1 B s 30 0.042932 2 F dzz + 15 0.033576 1 B dzz 25 0.028412 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.176096D-01 + MO Center= 1.7D-16, 5.0D-17, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585184 2 F pz 24 0.345965 2 F pz - 21 0.240885 2 F s 2 -0.195523 1 B s - 5 -0.189898 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.107834D-01 - MO Center= -1.6D-17, 1.5D-16, 4.1D-01, r^2= 5.2D-01 + 20 0.585182 2 F pz 24 0.345967 2 F pz + 21 0.240881 2 F s 2 -0.195523 1 B s + 5 -0.189896 1 B pz 17 0.113460 2 F s + 1 0.110217 1 B s 6 -0.073211 1 B s + 16 -0.054683 2 F s 15 -0.048329 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.107801D-01 + MO Center= -3.5D-16, -1.2D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.635626 2 F py 23 0.452383 2 F py - - Vector 6 Occ=2.000000D+00 E=-7.107834D-01 - MO Center= 5.2D-17, 3.5D-17, 4.1D-01, r^2= 5.2D-01 + 18 0.632823 2 F px 22 0.450389 2 F px + 3 0.109611 1 B px 19 0.060516 2 F py + 12 0.053125 1 B dxz 7 0.052365 1 B px + 27 -0.048690 2 F dxz 23 0.043070 2 F py + + Vector 6 Occ=2.000000D+00 E=-7.107801D-01 + MO Center= 2.4D-16, 7.4D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.635626 2 F px 22 0.452383 2 F px - - Vector 7 Occ=2.000000D+00 E=-3.997597D-01 - MO Center= -1.2D-17, 4.2D-17, -1.2D+00, r^2= 1.2D+00 + 19 0.632823 2 F py 23 0.450389 2 F py + 4 0.109611 1 B py 18 -0.060516 2 F px + 14 0.053125 1 B dyz 8 0.052365 1 B py + 29 -0.048690 2 F dyz 22 -0.043070 2 F px + + Vector 7 Occ=2.000000D+00 E=-3.997611D-01 + MO Center= -1.7D-16, -6.8D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688303 1 B s 5 -0.301430 1 B pz - 2 0.287034 1 B s 1 -0.185460 1 B s - 20 0.163089 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.219034D-01 - MO Center= 5.2D-17, 2.4D-16, -8.4D-01, r^2= 2.0D+00 + 6 0.688301 1 B s 5 -0.301429 1 B pz + 2 0.287036 1 B s 1 -0.185460 1 B s + 20 0.163091 2 F pz 9 -0.141865 1 B pz + 24 0.122602 2 F pz 21 -0.094107 2 F s + 17 -0.047907 2 F s 15 -0.027448 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.219014D-01 + MO Center= -5.4D-16, -7.7D-17, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.743239 1 B py 4 0.391441 1 B py - 23 -0.260737 2 F py 19 -0.207026 2 F py - - Vector 9 Occ=0.000000D+00 E= 1.219034D-01 - MO Center= 1.8D-17, -1.5D-17, -8.4D-01, r^2= 2.0D+00 + 7 0.745251 1 B px 3 0.392504 1 B px + 22 -0.261441 2 F px 18 -0.207586 2 F px + 8 0.088114 1 B py 4 0.046408 1 B py + 23 -0.030911 2 F py + + Vector 9 Occ=0.000000D+00 E= 1.219014D-01 + MO Center= -4.8D-17, 3.8D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.743239 1 B px 3 0.391441 1 B px - 22 -0.260737 2 F px 18 -0.207026 2 F px - - Vector 10 Occ=0.000000D+00 E= 2.948999D-01 - MO Center= -2.0D-18, 3.7D-17, -6.0D-01, r^2= 3.1D+00 + 8 0.745251 1 B py 4 0.392504 1 B py + 23 -0.261441 2 F py 19 -0.207586 2 F py + 7 -0.088114 1 B px 3 -0.046408 1 B px + 22 0.030911 2 F px + + Vector 10 Occ=0.000000D+00 E= 2.948987D-01 + MO Center= 1.2D-15, 1.6D-15, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337424 2 F s 9 1.309740 1 B pz - 6 1.005508 1 B s 24 0.341186 2 F pz - 5 0.173107 1 B pz 2 -0.157636 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.135861D-01 - MO Center= 2.5D-15, 1.3D-15, -8.2D-01, r^2= 2.1D+00 + 21 -1.337410 2 F s 9 1.309733 1 B pz + 6 1.005497 1 B s 24 0.341191 2 F pz + 5 0.173110 1 B pz 2 -0.157634 1 B s + 20 0.113683 2 F pz 16 0.097126 2 F s + 25 0.097449 2 F dxx 28 0.097449 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.135855D-01 + MO Center= 1.6D-15, 6.2D-16, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.037412 1 B px 7 -0.941875 1 B px - 4 0.588297 1 B py 8 -0.534119 1 B py - - Vector 12 Occ=0.000000D+00 E= 6.135861D-01 - MO Center= -1.9D-15, 3.4D-15, -8.2D-01, r^2= 2.1D+00 + 3 1.117477 1 B px 7 -1.014568 1 B px + 4 0.416610 1 B py 8 -0.378244 1 B py + 27 -0.095454 2 F dxz 22 0.037306 2 F px + 12 0.036972 1 B dxz 29 -0.035587 2 F dyz + 18 -0.029387 2 F px + + Vector 12 Occ=0.000000D+00 E= 6.135855D-01 + MO Center= 1.6D-15, -4.6D-15, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.037412 1 B py 8 -0.941875 1 B py - 3 -0.588297 1 B px 7 0.534119 1 B px - - Vector 13 Occ=0.000000D+00 E= 6.198088D-01 - MO Center= -4.6D-16, -4.9D-15, -1.4D+00, r^2= 2.1D+00 + 4 1.117477 1 B py 8 -1.014568 1 B py + 3 -0.416610 1 B px 7 0.378244 1 B px + 29 -0.095454 2 F dyz 23 0.037306 2 F py + 14 0.036972 1 B dyz 27 0.035587 2 F dxz + 19 -0.029387 2 F py + + Vector 13 Occ=0.000000D+00 E= 6.198076D-01 + MO Center= -4.7D-15, 5.1D-15, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.661081 1 B s 2 -1.480934 1 B s - 5 0.521204 1 B pz 9 -0.441523 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.032257D-01 - MO Center= 2.5D-17, -1.6D-16, -4.3D-01, r^2= 1.3D+00 + 6 1.661086 1 B s 2 -1.480941 1 B s + 5 0.521197 1 B pz 9 -0.441517 1 B pz + 21 -0.135853 2 F s 10 -0.103100 1 B dxx + 13 -0.103100 1 B dyy 20 -0.064613 2 F pz + 15 -0.062704 1 B dzz 1 0.040640 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.032150D-01 + MO Center= 7.3D-16, -1.1D-15, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.079075 1 B pz 2 0.781372 1 B s - 9 -0.783530 1 B pz 6 -0.574091 1 B s - 20 0.398651 2 F pz 21 0.332818 2 F s - 15 -0.225678 1 B dzz 17 -0.224074 2 F s - 24 0.200809 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324304D+00 - MO Center= -2.5D-16, -3.7D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.079081 1 B pz 2 0.781368 1 B s + 9 -0.783543 1 B pz 6 -0.574092 1 B s + 20 0.398648 2 F pz 21 0.332829 2 F s + 15 -0.225669 1 B dzz 17 -0.224072 2 F s + 24 0.200809 2 F pz 10 0.109025 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324305D+00 + MO Center= 2.1D-16, -1.4D-17, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.142992 2 F s 17 -1.189978 2 F s - 24 1.126102 2 F pz 25 -0.584195 2 F dxx - 28 -0.584195 2 F dyy 30 -0.583128 2 F dzz - 20 -0.542793 2 F pz 2 0.537063 1 B s - 5 0.509167 1 B pz 15 0.506093 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455726D+00 - MO Center= -1.4D-15, 7.1D-17, -2.1D-01, r^2= 1.2D+00 + 21 2.143045 2 F s 17 -1.189994 2 F s + 24 1.126076 2 F pz 25 -0.584202 2 F dxx + 28 -0.584202 2 F dyy 30 -0.583134 2 F dzz + 20 -0.542793 2 F pz 2 0.537036 1 B s + 5 0.509146 1 B pz 15 0.506092 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455721D+00 + MO Center= -1.9D-15, -1.5D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.002583 1 B dyz 19 -0.710760 2 F py - 23 0.628123 2 F py 29 -0.232030 2 F dyz - 12 -0.217442 1 B dxz 18 0.154151 2 F px - - Vector 17 Occ=0.000000D+00 E= 1.455726D+00 - MO Center= 8.3D-16, 5.0D-15, -2.1D-01, r^2= 1.2D+00 + 12 1.022499 1 B dxz 18 -0.724853 2 F px + 22 0.640572 2 F px 27 -0.236644 2 F dxz + 3 -0.118570 1 B px 7 -0.087817 1 B px + 14 0.083606 1 B dyz 19 -0.059269 2 F py + 23 0.052377 2 F py + + Vector 17 Occ=0.000000D+00 E= 1.455721D+00 + MO Center= -1.1D-15, 1.8D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.002583 1 B dxz 18 -0.710760 2 F px - 22 0.628123 2 F px 27 -0.232030 2 F dxz - 14 0.217442 1 B dyz 19 -0.154151 2 F py - + 14 1.022499 1 B dyz 19 -0.724853 2 F py + 23 0.640572 2 F py 29 -0.236644 2 F dyz + 4 -0.118570 1 B py 8 -0.087817 1 B py + 12 -0.083606 1 B dxz 18 0.059269 2 F px + 22 -0.052377 2 F px + + Vector 18 Occ=0.000000D+00 E= 1.466461D+00 + MO Center= 1.9D-15, -1.7D-14, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.821429 1 B dxx 13 -0.821429 1 B dyy + 25 0.186651 2 F dxx 28 -0.186651 2 F dyy + 11 0.134897 1 B dxy 26 0.030652 2 F dxy + + Vector 19 Occ=0.000000D+00 E= 1.466461D+00 + MO Center= 1.6D-15, 1.2D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.642859 1 B dxy 26 0.373303 2 F dxy + 10 -0.067448 1 B dxx 13 0.067448 1 B dyy + + Vector 20 Occ=0.000000D+00 E= 1.611930D+00 + MO Center= 1.0D-15, -2.8D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.095729 1 B dyz 23 -0.975518 2 F py + 19 0.600554 2 F py 29 -0.571211 2 F dyz + 8 0.316827 1 B py 4 -0.093570 1 B py + 12 -0.035392 1 B dxz 22 0.031509 2 F px + + Vector 21 Occ=0.000000D+00 E= 1.611930D+00 + MO Center= -3.4D-16, 7.8D-17, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.095729 1 B dxz 22 -0.975518 2 F px + 18 0.600554 2 F px 27 -0.571211 2 F dxz + 7 0.316827 1 B px 3 -0.093570 1 B px + 14 0.035392 1 B dyz 23 -0.031509 2 F py + + Vector 22 Occ=0.000000D+00 E= 1.878382D+00 + MO Center= -1.9D-16, 8.8D-17, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.578095 2 F s 17 -1.896376 2 F s + 30 -1.164456 2 F dzz 6 -1.120051 1 B s + 24 -1.047109 2 F pz 9 -0.883853 1 B pz + 25 -0.515054 2 F dxx 28 -0.515054 2 F dyy + 5 -0.371410 1 B pz 15 -0.301889 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.103667D+00 + MO Center= 7.1D-17, -6.3D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956379 1 B dzz 20 0.684284 2 F pz + 10 -0.660000 1 B dxx 13 -0.660000 1 B dyy + 21 -0.514563 2 F s 6 0.348068 1 B s + 9 0.307613 1 B pz 2 0.253118 1 B s + 5 0.216173 1 B pz 24 -0.197491 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139172D+00 + MO Center= 3.4D-16, -1.2D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.781804 2 F dxx 28 -0.781804 2 F dyy + 26 0.674790 2 F dxy 10 -0.261036 1 B dxx + 13 0.261036 1 B dyy 11 -0.225305 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139172D+00 + MO Center= -2.0D-15, -2.6D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.563607 2 F dxy 11 -0.522072 1 B dxy + 25 -0.337395 2 F dxx 28 0.337395 2 F dyy + 10 0.112653 1 B dxx 13 -0.112653 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.626439D+00 + MO Center= 4.2D-16, 1.4D-17, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.857848 2 F dyz 14 1.410251 1 B dyz + 23 -0.534524 2 F py 4 0.330993 1 B py + 27 -0.300184 2 F dxz 12 -0.227863 1 B dxz + 19 0.167688 2 F py 8 0.115512 1 B py + 22 0.086366 2 F px 3 -0.053481 1 B px + + Vector 27 Occ=0.000000D+00 E= 2.626439D+00 + MO Center= -1.4D-16, -1.7D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.857848 2 F dxz 12 1.410251 1 B dxz + 22 -0.534524 2 F px 3 0.330993 1 B px + 29 0.300184 2 F dyz 14 0.227863 1 B dyz + 18 0.167688 2 F px 7 0.115512 1 B px + 23 -0.086366 2 F py 4 0.053481 1 B py + + Vector 28 Occ=0.000000D+00 E= 3.495783D+00 + MO Center= -6.3D-18, 1.6D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.697191 2 F s 24 -2.051713 2 F pz + 5 -1.954464 1 B pz 30 1.502991 2 F dzz + 2 -1.294459 1 B s 15 -1.289094 1 B dzz + 17 -1.074982 2 F s 25 -0.603341 2 F dxx + 28 -0.603341 2 F dyy 6 -0.229729 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668371D+00 + MO Center= -1.3D-17, 2.1D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.200269 1 B s 15 -2.319160 1 B dzz + 10 -1.985362 1 B dxx 13 -1.985362 1 B dyy + 1 -0.464768 1 B s 6 0.269828 1 B s + 5 -0.249284 1 B pz 24 -0.238216 2 F pz + 20 -0.163201 2 F pz 30 0.153224 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445186D+00 + MO Center= -6.6D-18, 2.1D-17, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.609153 2 F s 25 -2.838645 2 F dxx + 28 -2.838645 2 F dyy 30 -2.193028 2 F dzz + 17 -1.982026 2 F s 24 -1.153826 2 F pz + 6 -0.983794 1 B s 9 -0.791881 1 B pz + 16 -0.672649 2 F s 5 -0.602918 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00730027 + x = 0.00000000 y = -0.00000000 z = 0.00730279 moments of inertia (a.u.) ------------------ - 43.161422816610 0.000000000000 0.000000000000 - 0.000000000000 43.161422816610 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.162081385037 0.000000000000 -0.000000000000 + 0.000000000000 43.162081385037 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + 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 0.223090 -0.109216 -0.109216 0.441521 - - 2 2 0 0 -7.299169 -3.649585 -3.649585 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299169 -3.649585 -3.649585 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428608 -15.173165 -15.173165 19.917722 - - - Parallel integral file used 4 records with 0 large values - + 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 0 1 0.223067 -0.109246 -0.109246 0.441559 + + 2 2 0 0 -7.299170 -3.649585 -3.649585 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -7.299170 -3.649585 -3.649585 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 0 2 -10.428605 -15.173317 -15.173317 19.918029 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -4188,83 +5625,104 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.46E-01 0.14E-01 0.2 - 3 9 0 0.19E-01 0.22E-02 0.2 - 4 12 0 0.53E-02 0.25E-03 0.2 - 5 15 0 0.13E-02 0.15E-04 0.2 - 6 18 2 0.23E-03 0.66E-06 0.1 - 7 19 3 0.37E-04 0.13E-07 0.1 + 1 3 0 0.16E+00 0.10+100 0.0 + 2 6 0 0.53E-01 0.36E-01 0.0 + 3 9 0 0.84E-02 0.14E-02 0.0 + 4 12 0 0.35E-02 0.15E-03 0.0 + 5 15 1 0.28E-02 0.26E-04 0.0 + 6 17 2 0.76E-03 0.52E-05 0.0 + 7 18 2 0.18E-03 0.25E-06 0.0 + 8 19 3 0.62E-04 0.96E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100318920481 a.u. - + + Ground state a -124.100317961787 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247249894 a.u. 6.7280 eV + Root 1 singlet a 0.247248915 a.u. 6.7280 eV ---------------------------------------------------------------------------- - Transition Moments X -0.93165 Y 0.96006 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.07871 - Transition Moments YY 0.00000 YZ -2.14208 ZZ 0.00000 - Dipole Oscillator Strength 0.29500 - - Occ. 4 a --- Virt. 8 a -0.05046 - Occ. 4 a --- Virt. 9 a 0.06478 - Occ. 7 a --- Virt. 8 a -0.60488 - Occ. 7 a --- Virt. 9 a 0.77662 - Occ. 7 a --- Virt. 12 a -0.13399 + Transition Moments X -0.95423 Y -0.93761 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 2.12907 + Transition Moments YY 0.00000 YZ 2.09204 ZZ -0.00000 + Dipole Oscillator Strength 0.2949954144 + Electric Quadrupole 0.0000007171 + Magnetic Dipole 0.0000034613 + Total Oscillator Strength 0.2949995928 + + Occ. 4 a --- Virt. 8 a 0.06493 + Occ. 4 a --- Virt. 9 a 0.05029 + Occ. 7 a --- Virt. 8 a 0.77830 + Occ. 7 a --- Virt. 9 a 0.60272 + Occ. 7 a --- Virt. 11 a 0.12643 + Occ. 7 a --- Virt. 12 a 0.05642 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247249894 a.u. 6.7280 eV + Root 2 singlet a 0.247248915 a.u. 6.7280 eV ---------------------------------------------------------------------------- - Transition Moments X -0.96006 Y -0.93165 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.14208 - Transition Moments YY 0.00000 YZ 2.07871 ZZ 0.00000 - Dipole Oscillator Strength 0.29500 - - Occ. 4 a --- Virt. 8 a 0.06478 - Occ. 4 a --- Virt. 9 a 0.05046 - Occ. 7 a --- Virt. 8 a 0.77662 - Occ. 7 a --- Virt. 9 a 0.60488 - Occ. 7 a --- Virt. 11 a 0.13399 + Transition Moments X -0.93763 Y 0.95422 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 2.09204 + Transition Moments YY -0.00000 YZ -2.12907 ZZ 0.00000 + Dipole Oscillator Strength 0.2950001447 + Electric Quadrupole 0.0000007171 + Magnetic Dipole 0.0000034612 + Total Oscillator Strength 0.2950043230 + + Occ. 4 a --- Virt. 8 a 0.05027 + Occ. 4 a --- Virt. 9 a -0.06493 + Occ. 7 a --- Virt. 8 a 0.60272 + Occ. 7 a --- Virt. 9 a -0.77830 + Occ. 7 a --- Virt. 11 a 0.05643 + Occ. 7 a --- Virt. 12 a -0.12643 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439221307 a.u. 11.9518 eV + Root 3 singlet a 0.439220758 a.u. 11.9518 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 1.18520 - Transition Moments XX 0.70661 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.70661 YZ 0.00000 ZZ -5.25137 - Dipole Oscillator Strength 0.41132 - - Occ. 5 a --- Virt. 8 a -0.13418 - Occ. 6 a --- Virt. 9 a -0.13418 - Occ. 7 a --- Virt. 10 a -0.97751 - Occ. 7 a --- Virt. 14 a -0.06862 - + Transition Moments X -0.00000 Y 0.00000 Z 1.18521 + Transition Moments XX 0.70660 XY -0.00003 XZ 0.00000 + Transition Moments YY 0.70661 YZ -0.00000 ZZ -5.25138 + Dipole Oscillator Strength 0.4113192933 + Electric Quadrupole 0.0000053390 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4113246322 + + Occ. 5 a --- Virt. 8 a -0.13575 + Occ. 6 a --- Virt. 9 a -0.13581 + Occ. 7 a --- Virt. 10 a -0.97751 + Occ. 7 a --- Virt. 14 a -0.06863 + Target root = 1 Target symmetry = none - Ground state energy = -124.100318920481 - Excitation energy = 0.247249893638 - Excited state energy = -123.853069026843 - - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet - + Ground state energy = -124.100317961787 + Excitation energy = 0.247248914787 + Excited state energy = -123.853069047000 + + stored tddft:energy -123.853069047000 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + + CI vectors are stored in /scratch/bf_cis.civecs_singlet + + NWChem TDDFT Gradient Module ---------------------------- - - - ./bf_cis.civecs_singlet + + + /scratch/bf_cis.civecs_singlet + + + CIS/6-31G* BF Optimization - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 19.1s wall: 26.8s - -TDDFT Energy Check( 1) = 0.24724989363836 + Singlet roots 1 + + Start at time cpu: 4.9s wall: 5.8s + + nroot: 1 +TDDFT Energy Check( 1) = 0.24724891478658 Iterative solution of linear equations @@ -4273,20 +5731,38 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 27.5 + Start time 5.9 iter nsub residual time ---- ------ -------- --------- - 1 1 2.89D-02 27.7 - 2 2 1.89D-02 27.8 - 3 3 5.86D-03 28.0 - 4 4 6.76D-04 28.1 - 5 5 6.63D-05 28.3 - Dipole Moment X 0.00000 Y 0.00000 Z -0.62892 - + 1 1 2.88D-02 5.9 + 2 2 1.89D-02 5.9 + 3 3 5.96D-03 5.9 + 4 4 6.76D-04 6.0 + 5 5 6.63D-05 6.0 + + 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 0.000000 + 1 0 0 1 -0.187398 + + 2 2 0 0 -7.991362 + 2 1 1 0 -1.025435 + 2 1 0 1 0.000000 + 2 0 2 0 -7.955377 + 2 0 1 1 0.000000 + 2 0 0 2 -8.485716 + + No. of electrons (tr(P*S)): 0.1400000E+02 - + Root 1 @@ -4295,24 +5771,24 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 B 0.000000 0.000000 -1.568169 0.000000 0.000000 -0.000571 - 2 F 0.000000 0.000000 0.920263 0.000000 0.000000 0.000571 - - TDDFT Gradient time cpu: 2.0s wall: 2.3s + 1 B -0.000000 0.000000 -1.568178 0.000000 0.000000 -0.000577 + 2 F 0.000000 -0.000000 0.920272 -0.000000 -0.000000 0.000577 + + TDDFT Gradient time cpu: 0.3s wall: 0.3s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -123.85306903 -2.0D-06 0.00057 0.00033 0.00011 0.00019 29.1 +@ 4 -123.85306905 -2.0D-06 0.00058 0.00033 0.00011 0.00020 6.1 ok ok - + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -4324,7 +5800,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4339,20 +5815,20 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -4361,269 +5837,410 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 21.2 - Time prior to 1st pass: 21.2 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 6.1 + Time prior to 1st pass: 6.1 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003799646 -1.42D+02 3.34D-05 1.22D-06 21.2 - d= 0,ls=0.0,diis 2 -124.1003801040 -1.39D-07 8.45D-06 5.02D-08 21.2 + d= 0,ls=0.0,diis 1 -124.1003792558 -1.42D+02 3.35D-05 1.23D-06 6.1 + d= 0,ls=0.0,diis 2 -124.1003793962 -1.40D-07 8.48D-06 5.04D-08 6.1 - Total DFT energy = -124.100380103975 - One electron energy = -207.658464409611 - Coulomb energy = 79.384090189239 - Exchange-Corr. energy = -13.918537147079 - Nuclear repulsion energy = 18.092531263477 + Total DFT energy = -124.100379396151 + One electron energy = -207.658281283313 + Coulomb energy = 79.384007625834 + Exchange-Corr. energy = -13.918534054273 + Nuclear repulsion energy = 18.092428315601 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636068D+01 - MO Center= -1.2D-18, 8.9D-18, 4.9D-01, r^2= 1.2D-02 + MO Center= 5.1D-19, -1.3D-20, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.703924D+00 - MO Center= 3.5D-18, 3.9D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.703925D+00 + MO Center= 2.2D-18, 1.9D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659639D+00 - MO Center= 2.6D-17, 4.3D-18, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659635D+00 + MO Center= 5.0D-16, -4.0D-16, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537245 2 F s 21 0.394920 2 F s - 16 -0.224180 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.178188D-01 - MO Center= 3.5D-17, -3.3D-18, 4.3D-01, r^2= 5.6D-01 + 17 0.537244 2 F s 21 0.394923 2 F s + 16 -0.224180 2 F s 5 0.099136 1 B pz + 2 0.072016 1 B s 20 -0.069932 2 F pz + 1 -0.056907 1 B s 30 0.042949 2 F dzz + 15 0.033636 1 B dzz 25 0.028434 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.178155D-01 + MO Center= -1.7D-16, -2.1D-18, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585262 2 F pz 24 0.345825 2 F pz - 21 0.241163 2 F s 2 -0.195518 1 B s - 5 -0.190057 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.109584D-01 - MO Center= 6.7D-17, 9.4D-17, 4.1D-01, r^2= 5.2D-01 + 20 0.585261 2 F pz 24 0.345827 2 F pz + 21 0.241160 2 F s 2 -0.195518 1 B s + 5 -0.190055 1 B pz 17 0.113518 2 F s + 1 0.110226 1 B s 6 -0.073066 1 B s + 16 -0.054713 2 F s 15 -0.048382 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.109556D-01 + MO Center= -8.9D-17, 1.4D-17, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.635652 2 F py 23 0.452351 2 F py - - Vector 6 Occ=2.000000D+00 E=-7.109584D-01 - MO Center= -4.0D-17, -5.2D-18, 4.1D-01, r^2= 5.2D-01 + 19 0.625788 2 F py 23 0.445332 2 F py + 18 -0.111789 2 F px 4 0.108488 1 B py + 22 -0.079553 2 F px 14 0.052569 1 B dyz + 8 0.051741 1 B py 29 -0.048178 2 F dyz + + Vector 6 Occ=2.000000D+00 E=-7.109556D-01 + MO Center= -2.0D-16, -1.4D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.635652 2 F px 22 0.452351 2 F px - - Vector 7 Occ=2.000000D+00 E=-3.996689D-01 - MO Center= 7.1D-18, -6.8D-17, -1.2D+00, r^2= 1.2D+00 + 18 0.625788 2 F px 22 0.445332 2 F px + 19 0.111789 2 F py 3 0.108488 1 B px + 23 0.079553 2 F py 12 0.052569 1 B dxz + 7 0.051741 1 B px 27 -0.048178 2 F dxz + + Vector 7 Occ=2.000000D+00 E=-3.996699D-01 + MO Center= -7.8D-17, -5.2D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688412 1 B s 5 -0.301520 1 B pz - 2 0.286930 1 B s 1 -0.185438 1 B s - 20 0.162942 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.220390D-01 - MO Center= 2.8D-17, -1.3D-16, -8.4D-01, r^2= 2.0D+00 + 6 0.688410 1 B s 5 -0.301519 1 B pz + 2 0.286932 1 B s 1 -0.185438 1 B s + 20 0.162944 2 F pz 9 -0.141857 1 B pz + 24 0.122441 2 F pz 21 -0.094171 2 F s + 17 -0.047940 2 F s 15 -0.027459 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.220376D-01 + MO Center= 1.2D-17, -3.1D-17, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.729808 1 B py 4 0.384125 1 B py - 23 -0.256155 2 F py 19 -0.203318 2 F py - 7 0.175723 1 B px - - Vector 9 Occ=0.000000D+00 E= 1.220390D-01 - MO Center= 2.9D-17, 4.5D-17, -8.4D-01, r^2= 2.0D+00 + 8 0.737497 1 B py 4 0.388174 1 B py + 23 -0.258852 2 F py 19 -0.205460 2 F py + 7 -0.139972 1 B px 3 -0.073673 1 B px + 22 0.049129 2 F px 18 0.038995 2 F px + + Vector 9 Occ=0.000000D+00 E= 1.220376D-01 + MO Center= -2.1D-16, -1.3D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.729808 1 B px 3 0.384125 1 B px - 22 -0.256155 2 F px 18 -0.203318 2 F px - 8 -0.175723 1 B py - - Vector 10 Occ=0.000000D+00 E= 2.949801D-01 - MO Center= 5.7D-17, -1.5D-17, -6.0D-01, r^2= 3.1D+00 + 7 0.737497 1 B px 3 0.388174 1 B px + 22 -0.258852 2 F px 18 -0.205460 2 F px + 8 0.139972 1 B py 4 0.073673 1 B py + 23 -0.049129 2 F py 19 -0.038995 2 F py + + Vector 10 Occ=0.000000D+00 E= 2.949793D-01 + MO Center= 6.7D-16, 3.3D-16, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.338319 2 F s 9 1.310148 1 B pz - 6 1.006191 1 B s 24 0.340880 2 F pz - 5 0.172860 1 B pz 2 -0.157793 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.136317D-01 - MO Center= 8.8D-16, -1.3D-15, -8.2D-01, r^2= 2.1D+00 + 21 -1.338310 2 F s 9 1.310144 1 B pz + 6 1.006183 1 B s 24 0.340884 2 F pz + 5 0.172863 1 B pz 2 -0.157791 1 B s + 20 0.113371 2 F pz 16 0.097145 2 F s + 25 0.097524 2 F dxx 28 0.097524 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.136314D-01 + MO Center= -9.9D-15, -9.4D-15, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.965595 1 B py 8 -0.876551 1 B py - 3 -0.699959 1 B px 7 0.635411 1 B px - - Vector 12 Occ=0.000000D+00 E= 6.136317D-01 - MO Center= 2.1D-15, 1.5D-15, -8.2D-01, r^2= 2.1D+00 + 3 0.857341 1 B px 4 0.829026 1 B py + 7 -0.778280 1 B px 8 -0.752577 1 B py + 27 -0.073305 2 F dxz 29 -0.070884 2 F dyz + 22 0.028487 2 F px 12 0.028303 1 B dxz + 23 0.027547 2 F py 14 0.027368 1 B dyz + + Vector 12 Occ=0.000000D+00 E= 6.136314D-01 + MO Center= -2.6D-14, 2.7D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.965595 1 B px 7 -0.876551 1 B px - 4 0.699959 1 B py 8 -0.635411 1 B py - - Vector 13 Occ=0.000000D+00 E= 6.198841D-01 - MO Center= -3.1D-15, -5.1D-17, -1.4D+00, r^2= 2.1D+00 + 4 -0.857341 1 B py 3 0.829026 1 B px + 8 0.778280 1 B py 7 -0.752577 1 B px + 29 0.073305 2 F dyz 27 -0.070884 2 F dxz + 23 -0.028487 2 F py 14 -0.028303 1 B dyz + 22 0.027547 2 F px 12 0.027368 1 B dxz + + Vector 13 Occ=0.000000D+00 E= 6.198832D-01 + MO Center= 3.5D-14, -1.9D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.660761 1 B s 2 -1.480515 1 B s - 5 0.521686 1 B pz 9 -0.441940 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.039342D-01 - MO Center= 1.2D-16, -1.0D-16, -4.3D-01, r^2= 1.3D+00 + 6 1.660765 1 B s 2 -1.480520 1 B s + 5 0.521680 1 B pz 9 -0.441934 1 B pz + 21 -0.135948 2 F s 10 -0.103120 1 B dxx + 13 -0.103120 1 B dyy 20 -0.064591 2 F pz + 15 -0.062697 1 B dzz 1 0.040642 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.039264D-01 + MO Center= 5.1D-16, 4.3D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.078666 1 B pz 2 0.781656 1 B s - 9 -0.782670 1 B pz 6 -0.574040 1 B s - 20 0.398861 2 F pz 21 0.332087 2 F s - 15 -0.226272 1 B dzz 17 -0.224173 2 F s - 24 0.200853 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324239D+00 - MO Center= -1.2D-15, 8.0D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.078671 1 B pz 2 0.781653 1 B s + 9 -0.782680 1 B pz 6 -0.574040 1 B s + 20 0.398858 2 F pz 21 0.332096 2 F s + 15 -0.226265 1 B dzz 17 -0.224172 2 F s + 24 0.200853 2 F pz 10 0.109366 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324240D+00 + MO Center= 4.8D-16, -1.6D-16, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.139613 2 F s 17 -1.188954 2 F s - 24 1.127750 2 F pz 25 -0.583794 2 F dxx - 28 -0.583794 2 F dyy 30 -0.582737 2 F dzz - 20 -0.542803 2 F pz 2 0.538811 1 B s - 5 0.510522 1 B pz 15 0.506200 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.456071D+00 - MO Center= -8.2D-16, -4.4D-16, -2.1D-01, r^2= 1.2D+00 + 21 2.139653 2 F s 17 -1.188966 2 F s + 24 1.127730 2 F pz 25 -0.583798 2 F dxx + 28 -0.583798 2 F dyy 30 -0.582742 2 F dzz + 20 -0.542803 2 F pz 2 0.538790 1 B s + 5 0.510506 1 B pz 15 0.506199 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.456067D+00 + MO Center= 6.3D-15, -1.2D-16, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.024726 1 B dxz 18 -0.728031 2 F px - 22 0.643707 2 F px 27 -0.236818 2 F dxz - - Vector 17 Occ=0.000000D+00 E= 1.456071D+00 - MO Center= 1.6D-15, 4.3D-16, -2.1D-01, r^2= 1.2D+00 + 14 1.015900 1 B dyz 19 -0.721740 2 F py + 23 0.638141 2 F py 29 -0.234782 2 F dyz + 12 -0.134328 1 B dxz 4 -0.117926 1 B py + 18 0.095433 2 F px 8 -0.087684 1 B py + 22 -0.084379 2 F px 27 0.031044 2 F dxz + + Vector 17 Occ=0.000000D+00 E= 1.456067D+00 + MO Center= 1.9D-15, -2.2D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.024726 1 B dyz 19 -0.728031 2 F py - 23 0.643707 2 F py 29 -0.236818 2 F dyz - + 12 1.015900 1 B dxz 18 -0.721740 2 F px + 22 0.638141 2 F px 27 -0.234782 2 F dxz + 14 0.134328 1 B dyz 3 -0.117926 1 B px + 19 -0.095433 2 F py 7 -0.087684 1 B px + 23 0.084379 2 F py 29 -0.031044 2 F dyz + + Vector 18 Occ=0.000000D+00 E= 1.466452D+00 + MO Center= -3.5D-15, -3.9D-16, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.822641 1 B dxx 13 -0.822641 1 B dyy + 25 0.187174 2 F dxx 28 -0.187174 2 F dyy + 11 0.097215 1 B dxy + + Vector 19 Occ=0.000000D+00 E= 1.466452D+00 + MO Center= -4.3D-15, 2.1D-14, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.645282 1 B dxy 26 0.374348 2 F dxy + 10 -0.048607 1 B dxx 13 0.048607 1 B dyy + + Vector 20 Occ=0.000000D+00 E= 1.611876D+00 + MO Center= 4.9D-16, -3.0D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.094443 1 B dyz 23 -0.972898 2 F py + 19 0.598284 2 F py 29 -0.569892 2 F dyz + 8 0.316273 1 B py 4 -0.093448 1 B py + 12 -0.082673 1 B dxz 22 0.073492 2 F px + 18 -0.045194 2 F px 27 0.043049 2 F dxz + + Vector 21 Occ=0.000000D+00 E= 1.611876D+00 + MO Center= -6.2D-16, 5.0D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.094443 1 B dxz 22 -0.972898 2 F px + 18 0.598284 2 F px 27 -0.569892 2 F dxz + 7 0.316273 1 B px 3 -0.093448 1 B px + 14 0.082673 1 B dyz 23 -0.073492 2 F py + 19 0.045194 2 F py 29 -0.043049 2 F dyz + + Vector 22 Occ=0.000000D+00 E= 1.878345D+00 + MO Center= -3.9D-16, 4.5D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.581101 2 F s 17 -1.897105 2 F s + 30 -1.164550 2 F dzz 6 -1.120711 1 B s + 24 -1.046530 2 F pz 9 -0.884450 1 B pz + 25 -0.515331 2 F dxx 28 -0.515331 2 F dyy + 5 -0.371838 1 B pz 15 -0.302201 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.104665D+00 + MO Center= -7.0D-17, 2.5D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956482 1 B dzz 20 0.684919 2 F pz + 10 -0.660183 1 B dxx 13 -0.660183 1 B dyy + 21 -0.510094 2 F s 6 0.346888 1 B s + 9 0.306592 1 B pz 2 0.254196 1 B s + 5 0.217113 1 B pz 24 -0.198037 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139227D+00 + MO Center= -2.2D-16, 3.0D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.823391 2 F dxx 28 -0.823391 2 F dyy + 26 0.433775 2 F dxy 10 -0.275332 1 B dxx + 13 0.275332 1 B dyy 11 -0.145049 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139227D+00 + MO Center= 2.2D-16, -3.9D-15, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.646781 2 F dxy 11 -0.550665 1 B dxy + 25 -0.216888 2 F dxx 28 0.216888 2 F dyy + 10 0.072525 1 B dxx 13 -0.072525 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.627068D+00 + MO Center= 9.9D-17, 1.2D-15, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.778995 2 F dxz 12 1.350879 1 B dxz + 29 0.616393 2 F dyz 22 -0.512247 2 F px + 14 0.468058 1 B dyz 3 0.317588 1 B px + 23 -0.177485 2 F py 18 0.160364 2 F px + 4 0.110039 1 B py 7 0.110521 1 B px + + Vector 27 Occ=0.000000D+00 E= 2.627068D+00 + MO Center= 1.2D-17, 2.6D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.778995 2 F dyz 14 1.350879 1 B dyz + 27 -0.616393 2 F dxz 23 -0.512247 2 F py + 12 -0.468058 1 B dxz 4 0.317588 1 B py + 22 0.177485 2 F px 19 0.160364 2 F py + 3 -0.110039 1 B px 8 0.110521 1 B py + + Vector 28 Occ=0.000000D+00 E= 3.497012D+00 + MO Center= -2.6D-17, 2.4D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.698138 2 F s 24 -2.054929 2 F pz + 5 -1.958519 1 B pz 30 1.505288 2 F dzz + 15 -1.297822 1 B dzz 2 -1.283482 1 B s + 17 -1.073902 2 F s 25 -0.602387 2 F dxx + 28 -0.602387 2 F dyy 6 -0.227912 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668560D+00 + MO Center= -7.3D-20, 2.5D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.205027 1 B s 15 -2.314294 1 B dzz + 10 -1.986032 1 B dxx 13 -1.986032 1 B dyy + 1 -0.464213 1 B s 6 0.270524 1 B s + 5 -0.241881 1 B pz 24 -0.230241 2 F pz + 20 -0.163793 2 F pz 30 0.146645 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445871D+00 + MO Center= -7.9D-18, -3.7D-18, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.613749 2 F s 25 -2.839443 2 F dxx + 28 -2.839443 2 F dyy 30 -2.193168 2 F dzz + 17 -1.983367 2 F s 24 -1.155022 2 F pz + 6 -0.984356 1 B s 9 -0.792324 1 B pz + 16 -0.672796 2 F s 5 -0.603801 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00713818 + x = 0.00000000 y = -0.00000000 z = 0.00714006 moments of inertia (a.u.) ------------------ - 43.119194370204 0.000000000000 0.000000000000 - 0.000000000000 43.119194370204 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.119685077368 0.000000000000 -0.000000000000 + 0.000000000000 43.119685077368 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + 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 0.224529 -0.107279 -0.107279 0.439086 - - 2 2 0 0 -7.299103 -3.649552 -3.649552 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299103 -3.649552 -3.649552 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428812 -15.163454 -15.163454 19.898096 - - - Parallel integral file used 4 records with 0 large values - + 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 0 1 0.224512 -0.107301 -0.107301 0.439114 + + 2 2 0 0 -7.299104 -3.649552 -3.649552 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -7.299104 -3.649552 -3.649552 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 0 2 -10.428809 -15.163566 -15.163566 19.898324 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -4638,106 +6255,122 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.1 - 2 6 0 0.46E-01 0.14E-01 0.1 - 3 9 0 0.19E-01 0.22E-02 0.2 - 4 12 0 0.52E-02 0.25E-03 0.2 - 5 15 0 0.13E-02 0.15E-04 0.2 - 6 18 2 0.23E-03 0.65E-06 0.1 - 7 19 3 0.37E-04 0.12E-07 0.1 + 1 3 0 0.83E-01 0.10+100 0.0 + 2 6 0 0.20E-01 0.67E-02 0.0 + 3 9 0 0.36E-02 0.30E-03 0.0 + 4 12 0 0.46E-03 0.44E-05 0.0 + 5 15 2 0.23E-03 0.13E-06 0.0 + 6 16 2 0.17E-03 0.89E-07 0.0 + 7 17 3 0.72E-04 0.14E-07 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100380103975 a.u. - + + Ground state a -124.100379396151 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247315848 a.u. 6.7298 eV + Root 1 singlet a 0.247315150 a.u. 6.7298 eV ---------------------------------------------------------------------------- - Transition Moments X -1.30083 Y 0.31321 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.90168 - Transition Moments YY 0.00000 YZ -0.69867 ZZ 0.00000 - Dipole Oscillator Strength 0.29517 - - Occ. 4 a --- Virt. 9 a 0.08207 - Occ. 7 a --- Virt. 9 a 0.98439 - Occ. 7 a --- Virt. 11 a -0.10525 - Occ. 7 a --- Virt. 12 a 0.08997 + Transition Moments X -1.28274 Y 0.38064 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 2.86134 + Transition Moments YY -0.00000 YZ -0.84905 ZZ 0.00000 + Dipole Oscillator Strength 0.2951816931 + Electric Quadrupole 0.0000007176 + Magnetic Dipole 0.0000034615 + Total Oscillator Strength 0.2951858722 + + Occ. 4 a --- Virt. 9 a 0.07293 + Occ. 7 a --- Virt. 8 a -0.45109 + Occ. 7 a --- Virt. 9 a 0.87495 + Occ. 7 a --- Virt. 11 a 0.06805 + Occ. 7 a --- Virt. 12 a 0.12059 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247315848 a.u. 6.7298 eV + Root 2 singlet a 0.247315151 a.u. 6.7298 eV ---------------------------------------------------------------------------- - Transition Moments X 0.31321 Y 1.30083 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.69867 - Transition Moments YY 0.00000 YZ -2.90168 ZZ 0.00000 - Dipole Oscillator Strength 0.29517 - - Occ. 4 a --- Virt. 8 a -0.08207 - Occ. 7 a --- Virt. 8 a -0.98439 - Occ. 7 a --- Virt. 11 a -0.08997 - Occ. 7 a --- Virt. 12 a -0.10525 + Transition Moments X -0.38065 Y -1.28274 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.84906 + Transition Moments YY -0.00000 YZ 2.86134 ZZ 0.00000 + Dipole Oscillator Strength 0.2951809593 + Electric Quadrupole 0.0000007176 + Magnetic Dipole 0.0000034615 + Total Oscillator Strength 0.2951851383 + + Occ. 4 a --- Virt. 8 a 0.07293 + Occ. 7 a --- Virt. 8 a 0.87495 + Occ. 7 a --- Virt. 9 a 0.45109 + Occ. 7 a --- Virt. 11 a 0.12059 + Occ. 7 a --- Virt. 12 a -0.06805 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439259435 a.u. 11.9529 eV + Root 3 singlet a 0.439259064 a.u. 11.9529 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 1.18523 - Transition Moments XX 0.70699 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.70699 YZ 0.00000 ZZ -5.25063 - Dipole Oscillator Strength 0.41137 - - Occ. 5 a --- Virt. 8 a -0.13205 - Occ. 6 a --- Virt. 9 a -0.13205 - Occ. 7 a --- Virt. 10 a -0.97763 - Occ. 7 a --- Virt. 14 a -0.06839 - + Transition Moments X 0.00000 Y -0.00000 Z -1.18530 + Transition Moments XX -0.70694 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.70694 YZ 0.00000 ZZ 5.25076 + Dipole Oscillator Strength 0.4114185722 + Electric Quadrupole 0.0000053399 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4114239121 + + Occ. 5 a --- Virt. 8 a 0.13542 + Occ. 6 a --- Virt. 9 a 0.13542 + Occ. 7 a --- Virt. 10 a 0.97764 + Occ. 7 a --- Virt. 14 a 0.06838 + Target root = 1 Target symmetry = none - Ground state energy = -124.100380103975 - Excitation energy = 0.247315848235 - Excited state energy = -123.853064255740 + Ground state energy = -124.100379396151 + Excitation energy = 0.247315150246 + Excited state energy = -123.853064245905 + + stored tddft:energy -123.853064245905 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet + CI vectors are stored in /scratch/bf_cis.civecs_singlet Line search: - step= 1.00 grad=-7.0D-07 hess= 5.5D-06 energy= -123.853064 mode=bracket + step= 1.00 grad=-7.1D-07 hess= 5.5D-06 energy= -123.853064 mode=bracket new step= 0.06 predicted energy= -123.853069 -------- 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 B 5.0000 0.00000000 0.00000000 -0.82981882 - 2 F 9.0000 0.00000000 0.00000000 0.48696167 - + 1 B 5.0000 -0.00000000 0.00000000 -0.82982361 + 2 F 9.0000 0.00000000 -0.00000000 0.48696646 + Atomic Mass ----------- - + B 11.009310 F 18.998400 + - - Effective nuclear repulsion energy (a.u.) 18.0842413418 + Effective nuclear repulsion energy (a.u.) 18.0841098127 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4413662600 - - + 0.0000000000 -0.0000000000 0.4414024566 + + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -4749,7 +6382,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4764,20 +6397,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -4786,267 +6419,408 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 22.3 - Time prior to 1st pass: 22.3 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 6.5 + Time prior to 1st pass: 6.5 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003227086 -1.42D+02 3.15D-05 1.11D-06 22.4 - d= 0,ls=0.0,diis 2 -124.1003228332 -1.25D-07 7.95D-06 5.10D-08 22.4 + d= 0,ls=0.0,diis 1 -124.1003217946 -1.42D+02 3.16D-05 1.11D-06 6.5 + d= 0,ls=0.0,diis 2 -124.1003219200 -1.25D-07 7.98D-06 5.15D-08 6.5 - Total DFT energy = -124.100322833163 - One electron energy = -207.642908643010 - Coulomb energy = 79.376510645901 - Exchange-Corr. energy = -13.918166177889 - Nuclear repulsion energy = 18.084241341834 + Total DFT energy = -124.100321920029 + One electron energy = -207.642672657968 + Coulomb energy = 79.376402847612 + Exchange-Corr. energy = -13.918161922345 + Nuclear repulsion energy = 18.084109812671 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636068D+01 - MO Center= -3.3D-19, 3.8D-18, 4.9D-01, r^2= 1.2D-02 + MO Center= 7.9D-20, 4.2D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.704100D+00 - MO Center= 4.0D-18, 9.7D-20, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.704102D+00 + MO Center= -2.5D-18, 3.6D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659390D+00 - MO Center= 4.9D-19, 4.8D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659386D+00 + MO Center= 3.9D-17, -4.5D-16, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537232 2 F s 21 0.395175 2 F s - 16 -0.224192 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.176215D-01 - MO Center= 4.4D-17, 9.8D-18, 4.3D-01, r^2= 5.6D-01 + 17 0.537232 2 F s 21 0.395179 2 F s + 16 -0.224192 2 F s 5 0.098976 1 B pz + 2 0.071909 1 B s 20 -0.069831 2 F pz + 1 -0.056826 1 B s 30 0.042934 2 F dzz + 15 0.033580 1 B dzz 25 0.028414 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.176175D-01 + MO Center= -1.3D-16, 7.0D-17, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585186 2 F pz 24 0.345956 2 F pz - 21 0.240905 2 F s 2 -0.195525 1 B s - 5 -0.189907 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.107897D-01 - MO Center= 1.4D-16, -1.9D-16, 4.1D-01, r^2= 5.2D-01 + 20 0.585184 2 F pz 24 0.345958 2 F pz + 21 0.240901 2 F s 2 -0.195525 1 B s + 5 -0.189905 1 B pz 17 0.113467 2 F s + 1 0.110218 1 B s 6 -0.073205 1 B s + 16 -0.054686 2 F s 15 -0.048332 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.107862D-01 + MO Center= 1.4D-16, 1.5D-15, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.618721 2 F py 23 0.440350 2 F py - - Vector 6 Occ=2.000000D+00 E=-7.107897D-01 - MO Center= -3.0D-17, 1.2D-17, 4.1D-01, r^2= 5.2D-01 + 19 0.629306 2 F py 23 0.447884 2 F py + 4 0.109008 1 B py 18 -0.089988 2 F px + 22 -0.064045 2 F px 14 0.052832 1 B dyz + 8 0.052073 1 B py 29 -0.048422 2 F dyz + + Vector 6 Occ=2.000000D+00 E=-7.107862D-01 + MO Center= 1.8D-16, -8.4D-17, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.618721 2 F px 22 0.440350 2 F px - - Vector 7 Occ=2.000000D+00 E=-3.997572D-01 - MO Center= -1.5D-17, -3.9D-17, -1.2D+00, r^2= 1.2D+00 + 18 0.629306 2 F px 22 0.447884 2 F px + 3 0.109008 1 B px 19 0.089988 2 F py + 23 0.064045 2 F py 12 0.052832 1 B dxz + 7 0.052073 1 B px 27 -0.048422 2 F dxz + + Vector 7 Occ=2.000000D+00 E=-3.997585D-01 + MO Center= -1.0D-15, -8.8D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688307 1 B s 5 -0.301437 1 B pz - 2 0.287030 1 B s 1 -0.185458 1 B s - 20 0.163082 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.219097D-01 - MO Center= -1.2D-16, -7.3D-18, -8.4D-01, r^2= 2.0D+00 + 6 0.688305 1 B s 5 -0.301435 1 B pz + 2 0.287032 1 B s 1 -0.185458 1 B s + 20 0.163085 2 F pz 9 -0.141864 1 B pz + 24 0.122594 2 F pz 21 -0.094110 2 F s + 17 -0.047909 2 F s 15 -0.027449 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.219078D-01 + MO Center= -3.2D-16, 1.8D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.750397 1 B py 4 0.395201 1 B py - 23 -0.263259 2 F py 19 -0.209023 2 F py - - Vector 9 Occ=0.000000D+00 E= 1.219097D-01 - MO Center= -1.3D-16, -3.1D-17, -8.4D-01, r^2= 2.0D+00 + 8 0.736567 1 B py 4 0.387921 1 B py + 23 -0.258405 2 F py 19 -0.205170 2 F py + 7 -0.143696 1 B px 3 -0.075679 1 B px + 22 0.050412 2 F px 18 0.040026 2 F px + + Vector 9 Occ=0.000000D+00 E= 1.219078D-01 + MO Center= 4.0D-17, 2.1D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.750397 1 B px 3 0.395201 1 B px - 22 -0.263259 2 F px 18 -0.209023 2 F px - - Vector 10 Occ=0.000000D+00 E= 2.949042D-01 - MO Center= 3.0D-17, -5.3D-17, -6.0D-01, r^2= 3.1D+00 + 7 0.736567 1 B px 3 0.387921 1 B px + 22 -0.258405 2 F px 18 -0.205170 2 F px + 8 0.143696 1 B py 4 0.075679 1 B py + 23 -0.050412 2 F py 19 -0.040026 2 F py + + Vector 10 Occ=0.000000D+00 E= 2.949032D-01 + MO Center= 6.8D-16, -1.5D-15, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337485 2 F s 9 1.309765 1 B pz - 6 1.005549 1 B s 24 0.341167 2 F pz - 5 0.173092 1 B pz 2 -0.157643 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.135853D-01 - MO Center= 8.6D-16, 2.9D-15, -8.2D-01, r^2= 2.1D+00 + 21 -1.337472 2 F s 9 1.309760 1 B pz + 6 1.005539 1 B s 24 0.341172 2 F pz + 5 0.173095 1 B pz 2 -0.157641 1 B s + 20 0.113665 2 F pz 16 0.097127 2 F s + 25 0.097455 2 F dxx 28 0.097455 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.135847D-01 + MO Center= -2.6D-15, 1.3D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.156543 1 B py 8 -1.050029 1 B py - 3 0.291071 1 B px 7 -0.264264 1 B px - - Vector 12 Occ=0.000000D+00 E= 6.135853D-01 - MO Center= -3.5D-16, 1.0D-16, -8.2D-01, r^2= 2.1D+00 + 4 1.169032 1 B py 8 -1.061369 1 B py + 3 -0.235967 1 B px 7 0.214235 1 B px + 29 -0.099863 2 F dyz 23 0.039017 2 F py + 14 0.038672 1 B dyz 19 -0.030750 2 F py + + Vector 12 Occ=0.000000D+00 E= 6.135847D-01 + MO Center= -1.7D-15, -5.1D-16, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.156543 1 B px 7 -1.050029 1 B px - 4 -0.291071 1 B py 8 0.264264 1 B py - - Vector 13 Occ=0.000000D+00 E= 6.198105D-01 - MO Center= -5.2D-16, -2.8D-15, -1.4D+00, r^2= 2.1D+00 + 3 1.169032 1 B px 7 -1.061369 1 B px + 4 0.235967 1 B py 8 -0.214235 1 B py + 27 -0.099863 2 F dxz 22 0.039017 2 F px + 12 0.038672 1 B dxz 18 -0.030750 2 F px + + Vector 13 Occ=0.000000D+00 E= 6.198093D-01 + MO Center= 4.6D-15, -1.2D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.661061 1 B s 2 -1.480908 1 B s - 5 0.521237 1 B pz 9 -0.441550 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.032683D-01 - MO Center= 2.1D-17, -5.6D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.661066 1 B s 2 -1.480914 1 B s + 5 0.521230 1 B pz 9 -0.441544 1 B pz + 21 -0.135863 2 F s 10 -0.103100 1 B dxx + 13 -0.103100 1 B dyy 20 -0.064611 2 F pz + 15 -0.062703 1 B dzz 1 0.040640 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.032582D-01 + MO Center= -4.0D-16, -5.6D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.079049 1 B pz 2 0.781397 1 B s - 9 -0.783478 1 B pz 6 -0.574095 1 B s - 20 0.398663 2 F pz 21 0.332778 2 F s - 15 -0.225716 1 B dzz 17 -0.224081 2 F s - 24 0.200816 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324304D+00 - MO Center= -2.0D-16, 2.8D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.079055 1 B pz 2 0.781393 1 B s + 9 -0.783490 1 B pz 6 -0.574096 1 B s + 20 0.398660 2 F pz 21 0.332789 2 F s + 15 -0.225707 1 B dzz 17 -0.224080 2 F s + 24 0.200815 2 F pz 10 0.109047 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324306D+00 + MO Center= 1.7D-16, 3.5D-16, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.142773 2 F s 17 -1.189914 2 F s - 24 1.126207 2 F pz 25 -0.584170 2 F dxx - 28 -0.584170 2 F dyy 30 -0.583106 2 F dzz - 20 -0.542792 2 F pz 2 0.537174 1 B s - 5 0.509254 1 B pz 15 0.506106 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455749D+00 - MO Center= 7.5D-16, -4.0D-16, -2.1D-01, r^2= 1.2D+00 + 21 2.142824 2 F s 17 -1.189929 2 F s + 24 1.126182 2 F pz 25 -0.584176 2 F dxx + 28 -0.584176 2 F dyy 30 -0.583112 2 F dzz + 20 -0.542792 2 F pz 2 0.537148 1 B s + 5 0.509234 1 B pz 15 0.506105 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455744D+00 + MO Center= 5.0D-15, 2.6D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.023082 1 B dyz 19 -0.725357 2 F py - 23 0.641030 2 F py 29 -0.236756 2 F dyz - - Vector 17 Occ=0.000000D+00 E= 1.455749D+00 - MO Center= -1.9D-15, 2.3D-15, -2.1D-01, r^2= 1.2D+00 + 14 0.999866 1 B dyz 19 -0.708873 2 F py + 23 0.626456 2 F py 29 -0.231389 2 F dyz + 12 -0.229498 1 B dxz 18 0.162707 2 F px + 22 -0.143790 2 F px 4 -0.115951 1 B py + 8 -0.085889 1 B py 27 0.053110 2 F dxz + + Vector 17 Occ=0.000000D+00 E= 1.455744D+00 + MO Center= -2.2D-15, 3.1D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.023082 1 B dxz 18 -0.725357 2 F px - 22 0.641030 2 F px 27 -0.236756 2 F dxz - + 12 0.999866 1 B dxz 18 -0.708873 2 F px + 22 0.626456 2 F px 27 -0.231389 2 F dxz + 14 0.229498 1 B dyz 19 -0.162707 2 F py + 23 0.143790 2 F py 3 -0.115951 1 B px + 7 -0.085889 1 B px 29 -0.053110 2 F dyz + + Vector 18 Occ=0.000000D+00 E= 1.466457D+00 + MO Center= 2.6D-15, -1.5D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.823783 1 B dxx 13 -0.823783 1 B dyy + 25 0.187199 2 F dxx 28 -0.187199 2 F dyy + 11 0.051627 1 B dxy + + Vector 19 Occ=0.000000D+00 E= 1.466457D+00 + MO Center= -6.0D-15, -2.2D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.647566 1 B dxy 26 0.374398 2 F dxy + 10 -0.025814 1 B dxx 13 0.025814 1 B dyy + + Vector 20 Occ=0.000000D+00 E= 1.611929D+00 + MO Center= 6.1D-16, 3.1D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.062284 1 B dyz 23 -0.945686 2 F py + 19 0.582156 2 F py 29 -0.553736 2 F dyz + 8 0.307152 1 B py 12 -0.271213 1 B dxz + 22 0.241444 2 F px 18 -0.148631 2 F px + 27 0.141375 2 F dxz 4 -0.090710 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.611929D+00 + MO Center= 1.5D-16, 3.9D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.062284 1 B dxz 22 -0.945686 2 F px + 18 0.582156 2 F px 27 -0.553736 2 F dxz + 7 0.307152 1 B px 14 0.271213 1 B dyz + 23 -0.241444 2 F py 19 0.148631 2 F py + 29 -0.141375 2 F dyz 3 -0.090710 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.878382D+00 + MO Center= 1.2D-16, -2.6D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.578298 2 F s 17 -1.896425 2 F s + 30 -1.164462 2 F dzz 6 -1.120094 1 B s + 24 -1.047074 2 F pz 9 -0.883893 1 B pz + 25 -0.515074 2 F dxx 28 -0.515074 2 F dyy + 5 -0.371441 1 B pz 15 -0.301914 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.103730D+00 + MO Center= 2.7D-17, -1.5D-18, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956382 1 B dzz 20 0.684329 2 F pz + 10 -0.660011 1 B dxx 13 -0.660011 1 B dyy + 21 -0.514273 2 F s 6 0.347990 1 B s + 9 0.307545 1 B pz 2 0.253188 1 B s + 5 0.216233 1 B pz 24 -0.197533 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139179D+00 + MO Center= -6.2D-16, -8.1D-15, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.843727 2 F dxx 28 -0.843727 2 F dyy + 10 -0.281736 1 B dxx 13 0.281736 1 B dyy + 26 0.229570 2 F dxy 11 -0.076657 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139179D+00 + MO Center= 5.7D-17, -7.9D-17, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.687454 2 F dxy 11 -0.563471 1 B dxy + 25 -0.114785 2 F dxx 28 0.114785 2 F dyy + 10 0.038329 1 B dxx 13 -0.038329 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.626481D+00 + MO Center= 4.2D-17, 1.6D-15, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.847456 2 F dyz 14 1.402388 1 B dyz + 23 -0.531559 2 F py 27 -0.358917 2 F dxz + 4 0.329183 1 B py 12 -0.272451 1 B dxz + 19 0.166736 2 F py 8 0.114860 1 B py + 22 0.103270 2 F px 3 -0.063953 1 B px + + Vector 27 Occ=0.000000D+00 E= 2.626481D+00 + MO Center= -1.6D-16, 2.0D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.847456 2 F dxz 12 1.402388 1 B dxz + 22 -0.531559 2 F px 29 0.358917 2 F dyz + 3 0.329183 1 B px 14 0.272451 1 B dyz + 18 0.166736 2 F px 7 0.114860 1 B px + 23 -0.103270 2 F py 4 0.063953 1 B py + + Vector 28 Occ=0.000000D+00 E= 3.495863D+00 + MO Center= -1.0D-17, -2.2D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.697265 2 F s 24 -2.051919 2 F pz + 5 -1.954724 1 B pz 30 1.503136 2 F dzz + 2 -1.293753 1 B s 15 -1.289654 1 B dzz + 17 -1.074917 2 F s 25 -0.603285 2 F dxx + 28 -0.603285 2 F dyy 6 -0.229613 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668376D+00 + MO Center= -1.0D-17, -8.8D-19, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.200573 1 B s 15 -2.318849 1 B dzz + 10 -1.985406 1 B dxx 13 -1.985406 1 B dyy + 1 -0.464733 1 B s 6 0.269873 1 B s + 5 -0.248811 1 B pz 24 -0.237705 2 F pz + 20 -0.163239 2 F pz 30 0.152800 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445235D+00 + MO Center= -7.3D-18, 2.5D-17, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.609438 2 F s 25 -2.838695 2 F dxx + 28 -2.838695 2 F dyy 30 -2.193038 2 F dzz + 17 -1.982108 2 F s 24 -1.153899 2 F pz + 6 -0.983828 1 B s 9 -0.791908 1 B pz + 16 -0.672659 2 F s 5 -0.602971 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00728995 + x = 0.00000000 y = -0.00000000 z = 0.00729236 moments of inertia (a.u.) ------------------ - 43.158735611171 0.000000000000 0.000000000000 - 0.000000000000 43.158735611171 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.159363416804 0.000000000000 -0.000000000000 + 0.000000000000 43.159363416804 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + 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 0.223188 -0.109089 -0.109089 0.441366 - - 2 2 0 0 -7.299170 -3.649585 -3.649585 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299170 -3.649585 -3.649585 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428616 -15.172545 -15.172545 19.916473 - - - Parallel integral file used 4 records with 0 large values - + 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 0 1 0.223167 -0.109118 -0.109118 0.441402 + + 2 2 0 0 -7.299171 -3.649586 -3.649586 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -7.299171 -3.649586 -3.649586 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 0 2 -10.428612 -15.172689 -15.172689 19.916765 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -5061,79 +6835,103 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.46E-01 0.14E-01 0.2 - 3 9 0 0.19E-01 0.22E-02 0.1 - 4 12 0 0.53E-02 0.25E-03 0.2 - 5 15 0 0.13E-02 0.15E-04 0.2 - 6 18 2 0.23E-03 0.66E-06 0.2 - 7 19 3 0.37E-04 0.13E-07 0.1 + 1 3 0 0.85E-01 0.10+100 0.0 + 2 6 0 0.28E-01 0.85E-02 0.0 + 3 9 0 0.33E-02 0.35E-03 0.0 + 4 12 0 0.10E-02 0.38E-05 0.0 + 5 15 1 0.42E-03 0.11E-05 0.0 + 6 17 2 0.23E-03 0.22E-06 0.0 + 7 18 3 0.97E-04 0.43E-07 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100322833163 a.u. - + + Ground state a -124.100321920029 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247254001 a.u. 6.7281 eV + Root 1 singlet a 0.247253089 a.u. 6.7281 eV ---------------------------------------------------------------------------- - Transition Moments X 0.01672 Y 1.33769 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.03730 - Transition Moments YY 0.00000 YZ -2.98462 ZZ 0.00000 - Dipole Oscillator Strength 0.29501 - - Occ. 4 a --- Virt. 8 a -0.08212 - Occ. 7 a --- Virt. 8 a -0.98438 - Occ. 7 a --- Virt. 11 a -0.13468 + Transition Moments X -1.05500 Y 0.82259 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 2.35392 + Transition Moments YY 0.00000 YZ -1.83535 ZZ -0.00000 + Dipole Oscillator Strength 0.2950039919 + Electric Quadrupole 0.0000007171 + Magnetic Dipole 0.0000034613 + Total Oscillator Strength 0.2950081703 + + Occ. 4 a --- Virt. 8 a -0.06196 + Occ. 4 a --- Virt. 9 a 0.05389 + Occ. 7 a --- Virt. 8 a -0.74273 + Occ. 7 a --- Virt. 9 a 0.64604 + Occ. 7 a --- Virt. 11 a -0.10505 + Occ. 7 a --- Virt. 12 a 0.09018 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247254001 a.u. 6.7281 eV + Root 2 singlet a 0.247253092 a.u. 6.7281 eV ---------------------------------------------------------------------------- - Transition Moments X -1.33769 Y 0.01672 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.98462 - Transition Moments YY 0.00000 YZ -0.03730 ZZ 0.00000 - Dipole Oscillator Strength 0.29501 - - Occ. 4 a --- Virt. 9 a 0.08212 - Occ. 7 a --- Virt. 9 a 0.98438 - Occ. 7 a --- Virt. 12 a 0.13468 + Transition Moments X -0.82260 Y -1.05504 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 1.83536 + Transition Moments YY -0.00000 YZ 2.35396 ZZ 0.00000 + Dipole Oscillator Strength 0.2950194671 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034612 + Total Oscillator Strength 0.2950236454 + + Occ. 4 a --- Virt. 8 a 0.05384 + Occ. 4 a --- Virt. 9 a 0.06194 + Occ. 7 a --- Virt. 8 a 0.64604 + Occ. 7 a --- Virt. 9 a 0.74273 + Occ. 7 a --- Virt. 11 a 0.09018 + Occ. 7 a --- Virt. 12 a 0.10506 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439225500 a.u. 11.9519 eV + Root 3 singlet a 0.439225019 a.u. 11.9519 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 1.18519 - Transition Moments XX 0.70664 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.70664 YZ 0.00000 ZZ -5.25129 - Dipole Oscillator Strength 0.41131 - - Occ. 5 a --- Virt. 8 a -0.13176 - Occ. 6 a --- Virt. 9 a -0.13176 - Occ. 7 a --- Virt. 10 a -0.97752 - Occ. 7 a --- Virt. 14 a -0.06861 - + Transition Moments X 0.00000 Y -0.00000 Z 1.18514 + Transition Moments XX 0.70663 XY 0.00001 XZ -0.00000 + Transition Moments YY 0.70664 YZ 0.00000 ZZ -5.25123 + Dipole Oscillator Strength 0.4112796182 + Electric Quadrupole 0.0000053389 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4112849571 + + Occ. 5 a --- Virt. 8 a -0.13567 + Occ. 6 a --- Virt. 9 a -0.13567 + Occ. 7 a --- Virt. 10 a -0.97750 + Occ. 7 a --- Virt. 14 a -0.06862 + Target root = 1 Target symmetry = none - Ground state energy = -124.100322833163 - Excitation energy = 0.247254000630 - Excited state energy = -123.853068832533 - - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet - + Ground state energy = -124.100321920029 + Excitation energy = 0.247253088642 + Excited state energy = -123.853068831388 + + stored tddft:energy -123.853068831388 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + + CI vectors are stored in /scratch/bf_cis.civecs_singlet + + NWChem TDDFT Gradient Module ---------------------------- - - - ./bf_cis.civecs_singlet + + + /scratch/bf_cis.civecs_singlet + + + CIS/6-31G* BF Optimization - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 23.5s wall: 32.9s - -TDDFT Energy Check( 1) = 0.24725400063015 + Singlet roots 1 + + Start at time cpu: 5.8s wall: 6.8s + + nroot: 1 +TDDFT Energy Check( 1) = 0.24725308864177 Iterative solution of linear equations @@ -5142,20 +6940,38 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 33.6 + Start time 7.0 iter nsub residual time ---- ------ -------- --------- - 1 1 3.14D-02 33.7 - 2 2 1.89D-02 33.9 - 3 3 5.84D-03 34.0 - 4 4 6.76D-04 34.2 - 5 5 7.72D-05 34.3 - Dipole Moment X 0.00000 Y 0.00000 Z -0.62868 - + 1 1 2.83D-02 7.0 + 2 2 1.89D-02 7.0 + 3 3 5.93D-03 7.0 + 4 4 6.76D-04 7.1 + 5 5 6.63D-05 7.1 + + 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 -0.187333 + + 2 2 0 0 -8.223445 + 2 1 1 0 0.994641 + 2 1 0 1 0.000000 + 2 0 2 0 -7.723292 + 2 0 1 1 -0.000000 + 2 0 0 2 -8.485739 + + No. of electrons (tr(P*S)): 0.1400000E+02 - + Root 1 @@ -5164,25 +6980,25 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 B 0.000000 0.000000 -1.568130 0.000000 0.000000 -0.000533 - 2 F 0.000000 0.000000 0.920224 0.000000 0.000000 0.000533 - - TDDFT Gradient time cpu: 2.1s wall: 2.3s + 1 B -0.000000 0.000000 -1.568139 0.000000 -0.000000 -0.000542 + 2 F 0.000000 -0.000000 0.920233 -0.000000 0.000000 0.000542 + + TDDFT Gradient time cpu: 0.3s wall: 0.3s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -123.85306883 1.9D-07 0.00053 0.00031 0.00002 0.00004 35.1 +@ 5 -123.85306883 2.2D-07 0.00054 0.00031 0.00002 0.00004 7.2 ok ok Restricting overall step due to uphill motion. alpha= 0.50 - + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -5194,7 +7010,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5209,20 +7025,20 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -5231,269 +7047,411 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 25.6 - Time prior to 1st pass: 25.6 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 7.2 + Time prior to 1st pass: 7.2 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003514141 -1.42D+02 1.52D-05 2.46D-07 25.7 - d= 0,ls=0.0,diis 2 -124.1003514422 -2.81D-08 3.79D-06 8.44D-09 25.7 + d= 0,ls=0.0,diis 1 -124.1003507583 -1.42D+02 1.54D-05 2.51D-07 7.2 + d= 0,ls=0.0,diis 2 -124.1003507869 -2.86D-08 3.83D-06 8.61D-09 7.2 - Total DFT energy = -124.100351442183 - One electron energy = -207.650809235627 - Coulomb energy = 79.380459929729 - Exchange-Corr. energy = -13.918373649844 - Nuclear repulsion energy = 18.088371513559 + Total DFT energy = -124.100350786891 + One electron energy = -207.650642263671 + Coulomb energy = 79.380385860772 + Exchange-Corr. energy = -13.918371056779 + Nuclear repulsion energy = 18.088276672787 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636065D+01 - MO Center= -1.2D-17, -4.8D-19, 4.9D-01, r^2= 1.2D-02 + MO Center= -4.9D-19, 4.0D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.704003D+00 - MO Center= 3.3D-18, -2.3D-19, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.704004D+00 + MO Center= -6.6D-19, 2.4D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659502D+00 - MO Center= 2.1D-17, -1.0D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659498D+00 + MO Center= -1.8D-15, 2.7D-15, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537237 2 F s 21 0.395049 2 F s - 16 -0.224186 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.177071D-01 - MO Center= -1.6D-17, -3.2D-17, 4.3D-01, r^2= 5.6D-01 + 17 0.537237 2 F s 21 0.395052 2 F s + 16 -0.224186 2 F s 5 0.099055 1 B pz + 2 0.071962 1 B s 20 -0.069881 2 F pz + 1 -0.056867 1 B s 30 0.042941 2 F dzz + 15 0.033607 1 B dzz 25 0.028424 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.177039D-01 + MO Center= -2.6D-16, 3.6D-16, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585219 2 F pz 24 0.345892 2 F pz - 21 0.241036 2 F s 2 -0.195525 1 B s - 5 -0.189981 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.108627D-01 - MO Center= 1.2D-16, 2.4D-17, 4.1D-01, r^2= 5.2D-01 + 20 0.585218 2 F pz 24 0.345894 2 F pz + 21 0.241033 2 F s 2 -0.195526 1 B s + 5 -0.189979 1 B pz 17 0.113493 2 F s + 1 0.110224 1 B s 6 -0.073141 1 B s + 16 -0.054700 2 F s 15 -0.048356 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.108600D-01 + MO Center= 1.5D-15, -2.8D-15, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.627166 2 F px 22 0.446338 2 F px - - Vector 6 Occ=2.000000D+00 E=-7.108627D-01 - MO Center= -3.0D-17, 2.1D-17, 4.1D-01, r^2= 5.2D-01 + 19 0.538040 2 F py 23 0.382911 2 F py + 18 -0.338566 2 F px 22 -0.240949 2 F px + 4 0.093236 1 B py 3 -0.058670 1 B px + 14 0.045183 1 B dyz 8 0.044504 1 B py + 29 -0.041411 2 F dyz 12 -0.028432 1 B dxz + + Vector 6 Occ=2.000000D+00 E=-7.108600D-01 + MO Center= 1.8D-16, 2.6D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.627166 2 F py 23 0.446338 2 F py - - Vector 7 Occ=2.000000D+00 E=-3.997115D-01 - MO Center= -5.5D-18, -3.2D-18, -1.2D+00, r^2= 1.2D+00 + 18 0.538040 2 F px 22 0.382911 2 F px + 19 0.338566 2 F py 23 0.240949 2 F py + 3 0.093236 1 B px 4 0.058670 1 B py + 12 0.045183 1 B dxz 7 0.044504 1 B px + 27 -0.041411 2 F dxz 14 0.028432 1 B dyz + + Vector 7 Occ=2.000000D+00 E=-3.997124D-01 + MO Center= 3.8D-16, -5.6D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688353 1 B s 5 -0.301478 1 B pz - 2 0.286987 1 B s 1 -0.185447 1 B s - 20 0.163017 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.219773D-01 - MO Center= 7.9D-17, 1.3D-17, -8.4D-01, r^2= 2.0D+00 + 6 0.688351 1 B s 5 -0.301477 1 B pz + 2 0.286988 1 B s 1 -0.185447 1 B s + 20 0.163019 2 F pz 9 -0.141862 1 B pz + 24 0.122522 2 F pz 21 -0.094139 2 F s + 17 -0.047924 2 F s 15 -0.027455 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.219760D-01 + MO Center= -3.3D-16, -1.0D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.747408 1 B px 3 0.393502 1 B px - 22 -0.262271 2 F px 18 -0.208203 2 F px - - Vector 9 Occ=0.000000D+00 E= 1.219773D-01 - MO Center= -1.7D-16, -1.4D-16, -8.4D-01, r^2= 2.0D+00 + 7 0.642683 1 B px 8 0.387688 1 B py + 3 0.338367 1 B px 22 -0.225521 2 F px + 4 0.204115 1 B py 18 -0.179030 2 F px + 23 -0.136042 2 F py 19 -0.107997 2 F py + + Vector 9 Occ=0.000000D+00 E= 1.219760D-01 + MO Center= -7.3D-16, 1.5D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.747408 1 B py 4 0.393502 1 B py - 23 -0.262271 2 F py 19 -0.208203 2 F py - - Vector 10 Occ=0.000000D+00 E= 2.949449D-01 - MO Center= 7.7D-18, 6.7D-17, -6.0D-01, r^2= 3.1D+00 + 8 0.642683 1 B py 7 -0.387688 1 B px + 4 0.338367 1 B py 23 -0.225521 2 F py + 3 -0.204115 1 B px 19 -0.179030 2 F py + 22 0.136042 2 F px 18 0.107997 2 F px + + Vector 10 Occ=0.000000D+00 E= 2.949442D-01 + MO Center= 8.2D-16, -4.6D-16, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337908 2 F s 9 1.309961 1 B pz - 6 1.005868 1 B s 24 0.341027 2 F pz - 5 0.172971 1 B pz 2 -0.157716 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.136123D-01 - MO Center= -1.4D-15, 2.1D-16, -8.2D-01, r^2= 2.1D+00 + 21 -1.337899 2 F s 9 1.309957 1 B pz + 6 1.005860 1 B s 24 0.341030 2 F pz + 5 0.172974 1 B pz 2 -0.157714 1 B s + 20 0.113518 2 F pz 16 0.097136 2 F s + 25 0.097491 2 F dxx 28 0.097491 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.136120D-01 + MO Center= -6.9D-14, -5.5D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.181047 1 B px 7 -1.072202 1 B px - 4 -0.165671 1 B py 8 0.150402 1 B py - - Vector 12 Occ=0.000000D+00 E= 6.136123D-01 - MO Center= -7.3D-17, -8.7D-16, -8.2D-01, r^2= 2.1D+00 + 3 0.935112 1 B px 7 -0.848933 1 B px + 4 0.740193 1 B py 8 -0.671978 1 B py + 27 -0.079917 2 F dxz 29 -0.063259 2 F dyz + 22 0.031141 2 F px 12 0.030900 1 B dxz + + Vector 12 Occ=0.000000D+00 E= 6.136120D-01 + MO Center= -9.4D-16, 1.1D-15, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.181047 1 B py 8 -1.072202 1 B py - 3 0.165671 1 B px 7 -0.150402 1 B px - - Vector 13 Occ=0.000000D+00 E= 6.198472D-01 - MO Center= 1.4D-15, 6.9D-16, -1.4D+00, r^2= 2.1D+00 + 4 0.935112 1 B py 8 -0.848933 1 B py + 3 -0.740193 1 B px 7 0.671978 1 B px + 29 -0.079917 2 F dyz 27 0.063259 2 F dxz + 23 0.031141 2 F py 14 0.030900 1 B dyz + + Vector 13 Occ=0.000000D+00 E= 6.198463D-01 + MO Center= 6.9D-14, 5.4D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.660917 1 B s 2 -1.480712 1 B s - 5 0.521459 1 B pz 9 -0.441741 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.036070D-01 - MO Center= 2.2D-17, 1.3D-16, -4.3D-01, r^2= 1.3D+00 + 6 1.660920 1 B s 2 -1.480716 1 B s + 5 0.521454 1 B pz 9 -0.441736 1 B pz + 21 -0.135909 2 F s 10 -0.103110 1 B dxx + 13 -0.103110 1 B dyy 20 -0.064600 2 F pz + 15 -0.062701 1 B dzz 1 0.040640 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.035998D-01 + MO Center= -1.4D-16, -2.7D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.078859 1 B pz 2 0.781525 1 B s - 9 -0.783072 1 B pz 6 -0.574067 1 B s - 20 0.398760 2 F pz 21 0.332436 2 F s - 15 -0.225996 1 B dzz 17 -0.224128 2 F s - 24 0.200838 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324278D+00 - MO Center= 4.7D-16, -3.8D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.078863 1 B pz 2 0.781522 1 B s + 9 -0.783081 1 B pz 6 -0.574068 1 B s + 20 0.398758 2 F pz 21 0.332444 2 F s + 15 -0.225990 1 B dzz 17 -0.224127 2 F s + 24 0.200838 2 F pz 10 0.109208 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324279D+00 + MO Center= -6.1D-16, 7.2D-16, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.141210 2 F s 17 -1.189440 2 F s - 24 1.126973 2 F pz 25 -0.583985 2 F dxx - 28 -0.583985 2 F dyy 30 -0.582927 2 F dzz - 20 -0.542797 2 F pz 2 0.537986 1 B s - 5 0.509885 1 B pz 15 0.506156 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455917D+00 - MO Center= -3.1D-17, -5.2D-17, -2.1D-01, r^2= 1.2D+00 + 21 2.141247 2 F s 17 -1.189451 2 F s + 24 1.126955 2 F pz 25 -0.583989 2 F dxx + 28 -0.583989 2 F dyy 30 -0.582931 2 F dzz + 20 -0.542797 2 F pz 2 0.537967 1 B s + 5 0.509871 1 B pz 15 0.506155 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455914D+00 + MO Center= 9.3D-16, 2.1D-16, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.011344 1 B dxz 18 -0.717758 2 F px - 22 0.634461 2 F px 27 -0.233884 2 F dxz - 14 0.168627 1 B dyz - - Vector 17 Occ=0.000000D+00 E= 1.455917D+00 - MO Center= 7.2D-16, -1.8D-15, -2.1D-01, r^2= 1.2D+00 + 12 0.877150 1 B dxz 18 -0.622503 2 F px + 22 0.550257 2 F px 14 0.530932 1 B dyz + 19 -0.376796 2 F py 23 0.333066 2 F py + 27 -0.202853 2 F dxz 29 -0.122785 2 F dyz + 3 -0.101768 1 B px 7 -0.075523 1 B px + + Vector 17 Occ=0.000000D+00 E= 1.455914D+00 + MO Center= -1.8D-15, 2.3D-16, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.011344 1 B dyz 19 -0.717758 2 F py - 23 0.634461 2 F py 29 -0.233884 2 F dyz - 12 -0.168627 1 B dxz - + 14 0.877150 1 B dyz 19 -0.622503 2 F py + 23 0.550257 2 F py 12 -0.530932 1 B dxz + 18 0.376796 2 F px 22 -0.333066 2 F px + 29 -0.202853 2 F dyz 27 0.122785 2 F dxz + 4 -0.101768 1 B py 8 -0.075523 1 B py + + Vector 18 Occ=0.000000D+00 E= 1.466459D+00 + MO Center= 5.4D-16, 1.5D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.751854 1 B dxx 13 -0.751854 1 B dyy + 11 -0.675010 1 B dxy 25 0.170959 2 F dxx + 28 -0.170959 2 F dyy 26 -0.153486 2 F dxy + + Vector 19 Occ=0.000000D+00 E= 1.466459D+00 + MO Center= 3.4D-16, -2.0D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.503708 1 B dxy 26 0.341918 2 F dxy + 10 0.337505 1 B dxx 13 -0.337505 1 B dyy + 25 0.076743 2 F dxx 28 -0.076743 2 F dyy + + Vector 20 Occ=0.000000D+00 E= 1.611910D+00 + MO Center= 1.3D-16, -1.0D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.954225 1 B dxz 22 -0.848885 2 F px + 14 0.541066 1 B dyz 18 0.522298 2 F px + 27 -0.497144 2 F dxz 23 -0.481336 2 F py + 19 0.296154 2 F py 29 -0.281891 2 F dyz + 7 0.275833 1 B px 8 0.156403 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.611910D+00 + MO Center= -1.3D-16, -6.1D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.954225 1 B dyz 23 -0.848885 2 F py + 12 -0.541066 1 B dxz 19 0.522298 2 F py + 29 -0.497144 2 F dyz 22 0.481336 2 F px + 18 -0.296154 2 F px 27 0.281891 2 F dxz + 8 0.275833 1 B py 7 -0.156403 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.878372D+00 + MO Center= 1.1D-15, -5.6D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.579712 2 F s 17 -1.896765 2 F s + 30 -1.164507 2 F dzz 6 -1.120405 1 B s + 24 -1.046803 2 F pz 9 -0.884173 1 B pz + 25 -0.515205 2 F dxx 28 -0.515205 2 F dyy + 5 -0.371643 1 B pz 15 -0.302067 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.104206D+00 + MO Center= 3.4D-17, 2.3D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956429 1 B dzz 20 0.684630 2 F pz + 10 -0.660096 1 B dxx 13 -0.660096 1 B dyy + 21 -0.512154 2 F s 6 0.347430 1 B s + 9 0.307061 1 B pz 2 0.253695 1 B s + 5 0.216675 1 B pz 24 -0.197792 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139212D+00 + MO Center= 9.5D-16, 5.0D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.838792 2 F dxx 28 -0.838792 2 F dyy + 26 0.292982 2 F dxy 10 -0.280284 1 B dxx + 13 0.280284 1 B dyy 11 -0.097900 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139212D+00 + MO Center= -5.6D-16, -7.1D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.677585 2 F dxy 11 -0.560567 1 B dxy + 25 -0.146491 2 F dxx 28 0.146491 2 F dyy + 10 0.048950 1 B dxx 13 -0.048950 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.626783D+00 + MO Center= -6.2D-17, -3.9D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.461452 2 F dyz 27 -1.186381 2 F dxz + 14 1.109562 1 B dyz 12 -0.900723 1 B dxz + 23 -0.420655 2 F py 22 0.341480 2 F px + 4 0.260653 1 B py 3 -0.211593 1 B px + 19 0.131820 2 F py 18 -0.107009 2 F px + + Vector 27 Occ=0.000000D+00 E= 2.626783D+00 + MO Center= -1.4D-16, 1.3D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.461452 2 F dxz 29 1.186381 2 F dyz + 12 1.109562 1 B dxz 14 0.900723 1 B dyz + 22 -0.420655 2 F px 23 -0.341480 2 F py + 3 0.260653 1 B px 4 0.211593 1 B py + 18 0.131820 2 F px 19 0.107009 2 F py + + Vector 28 Occ=0.000000D+00 E= 3.496447D+00 + MO Center= 2.9D-17, -2.6D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.697713 2 F s 24 -2.053431 2 F pz + 5 -1.956629 1 B pz 30 1.504215 2 F dzz + 2 -1.288602 1 B s 15 -1.293751 1 B dzz + 17 -1.074413 2 F s 25 -0.602839 2 F dxx + 28 -0.602839 2 F dyy 6 -0.228762 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668473D+00 + MO Center= -5.2D-17, -2.4D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.202808 1 B s 15 -2.316569 1 B dzz + 10 -1.985722 1 B dxx 13 -1.985722 1 B dyy + 1 -0.464474 1 B s 6 0.270200 1 B s + 5 -0.245340 1 B pz 24 -0.233966 2 F pz + 20 -0.163519 2 F pz 30 0.149716 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445562D+00 + MO Center= -1.5D-17, 2.9D-17, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.611589 2 F s 25 -2.839068 2 F dxx + 28 -2.839068 2 F dyy 30 -2.193103 2 F dzz + 17 -1.982735 2 F s 24 -1.154459 2 F pz + 6 -0.984091 1 B s 9 -0.792115 1 B pz + 16 -0.672727 2 F s 5 -0.603385 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00721432 + x = 0.00000000 y = -0.00000000 z = 0.00721606 moments of inertia (a.u.) ------------------ - 43.139028736081 0.000000000000 0.000000000000 - 0.000000000000 43.139028736081 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.139481111902 0.000000000000 -0.000000000000 + 0.000000000000 43.139481111902 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - - 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 0.223854 -0.108188 -0.108188 0.440230 - - 2 2 0 0 -7.299137 -3.649569 -3.649569 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + + 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 0.223838 -0.108209 -0.108209 0.440256 + + 2 2 0 0 -7.299138 -3.649569 -3.649569 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299137 -3.649569 -3.649569 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428699 -15.168007 -15.168007 19.907314 - - - Parallel integral file used 4 records with 0 large values - + 2 0 2 0 -7.299138 -3.649569 -3.649569 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 0 2 -10.428696 -15.168110 -15.168110 19.907524 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -5508,104 +7466,122 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.46E-01 0.14E-01 0.1 - 3 9 0 0.19E-01 0.22E-02 0.1 - 4 12 0 0.52E-02 0.25E-03 0.2 - 5 15 0 0.13E-02 0.15E-04 0.2 - 6 18 2 0.23E-03 0.66E-06 0.2 - 7 19 3 0.37E-04 0.12E-07 0.1 + 1 3 0 0.98E-01 0.10+100 0.0 + 2 6 0 0.39E-01 0.73E-02 0.0 + 3 9 0 0.20E-01 0.23E-02 0.0 + 4 12 0 0.10E-01 0.63E-03 0.0 + 5 15 1 0.12E-01 0.23E-03 0.0 + 6 17 2 0.41E-02 0.63E-04 0.0 + 7 18 2 0.10E-02 0.38E-05 0.0 + 8 19 2 0.14E-03 0.14E-06 0.0 + 9 20 3 0.24E-04 0.47E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100351442183 a.u. - + + Ground state a -124.100350786891 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247285882 a.u. 6.7290 eV + Root 1 singlet a 0.247285240 a.u. 6.7290 eV ---------------------------------------------------------------------------- - Transition Moments X 1.32745 Y 0.16690 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -2.96141 - Transition Moments YY 0.00000 YZ -0.37235 ZZ 0.00000 - Dipole Oscillator Strength 0.29509 - - Occ. 4 a --- Virt. 8 a -0.08205 - Occ. 7 a --- Virt. 8 a -0.98384 - Occ. 7 a --- Virt. 11 a -0.13364 + Transition Moments X -0.73314 Y -1.11913 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 1.63559 + Transition Moments YY -0.00000 YZ 2.49670 ZZ 0.00000 + Dipole Oscillator Strength 0.2950862016 + Electric Quadrupole 0.0000007174 + Magnetic Dipole 0.0000034615 + Total Oscillator Strength 0.2950903805 + + Occ. 4 a --- Virt. 8 a 0.07400 + Occ. 7 a --- Virt. 8 a 0.88722 + Occ. 7 a --- Virt. 9 a 0.42644 + Occ. 7 a --- Virt. 11 a 0.13137 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247285882 a.u. 6.7290 eV + Root 2 singlet a 0.247285240 a.u. 6.7290 eV ---------------------------------------------------------------------------- - Transition Moments X -0.16690 Y 1.32745 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.37235 - Transition Moments YY 0.00000 YZ -2.96141 ZZ 0.00000 - Dipole Oscillator Strength 0.29509 - - Occ. 4 a --- Virt. 9 a -0.08205 - Occ. 7 a --- Virt. 9 a -0.98384 - Occ. 7 a --- Virt. 12 a -0.13364 + Transition Moments X -1.11913 Y 0.73314 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 2.49669 + Transition Moments YY 0.00000 YZ -1.63558 ZZ 0.00000 + Dipole Oscillator Strength 0.2950839060 + Electric Quadrupole 0.0000007174 + Magnetic Dipole 0.0000034615 + Total Oscillator Strength 0.2950880849 + + Occ. 4 a --- Virt. 9 a -0.07400 + Occ. 7 a --- Virt. 8 a 0.42644 + Occ. 7 a --- Virt. 9 a -0.88722 + Occ. 7 a --- Virt. 12 a -0.13137 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439243121 a.u. 11.9524 eV + Root 3 singlet a 0.439242797 a.u. 11.9524 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z -1.18520 - Transition Moments XX -0.70681 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.70681 YZ 0.00000 ZZ 5.25093 - Dipole Oscillator Strength 0.41134 - - Occ. 5 a --- Virt. 8 a 0.13528 - Occ. 6 a --- Virt. 9 a 0.13528 - Occ. 7 a --- Virt. 10 a 0.97757 - Occ. 7 a --- Virt. 14 a 0.06850 - + Transition Moments XX -0.70680 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.70680 YZ -0.00000 ZZ 5.25095 + Dipole Oscillator Strength 0.4113331425 + Electric Quadrupole 0.0000053394 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4113384818 + + Occ. 5 a --- Virt. 9 a 0.13562 + Occ. 6 a --- Virt. 8 a 0.13562 + Occ. 7 a --- Virt. 10 a 0.97757 + Occ. 7 a --- Virt. 14 a 0.06850 + Target root = 1 Target symmetry = none - Ground state energy = -124.100351442183 - Excitation energy = 0.247285881719 - Excited state energy = -123.853065560465 + Ground state energy = -124.100350786891 + Excitation energy = 0.247285240111 + Excited state energy = -123.853065546780 + + stored tddft:energy -123.853065546780 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet + CI vectors are stored in /scratch/bf_cis.civecs_singlet Line search: - step= 0.50 grad=-6.1D-07 hess= 1.4D-05 energy= -123.853066 mode=bracket + step= 0.50 grad=-6.2D-07 hess= 1.4D-05 energy= -123.853066 mode=bracket new step= 0.02 predicted energy= -123.853069 -------- Step 6 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 B 5.0000 0.00000000 0.00000000 -0.82981245 - 2 F 9.0000 0.00000000 0.00000000 0.48695531 - + 1 B 5.0000 -0.00000000 0.00000000 -0.82981706 + 2 F 9.0000 0.00000000 -0.00000000 0.48695991 + Atomic Mass ----------- - + B 11.009310 F 18.998400 + - - Effective nuclear repulsion energy (a.u.) 18.0844162817 + Effective nuclear repulsion energy (a.u.) 18.0842896845 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4413181178 - - + 0.0000000000 -0.0000000000 0.4413529563 + + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -5617,7 +7593,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5632,20 +7608,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -5654,271 +7630,407 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 26.8 - Time prior to 1st pass: 26.8 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 7.7 + Time prior to 1st pass: 7.7 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003240243 -1.42D+02 1.51D-05 2.59D-07 26.9 - d= 0,ls=0.0,diis 2 -124.1003240531 -2.88D-08 3.81D-06 1.32D-08 26.9 + d= 0,ls=0.0,diis 1 -124.1003231451 -1.42D+02 1.52D-05 2.63D-07 7.7 + d= 0,ls=0.0,diis 2 -124.1003231744 -2.93D-08 3.84D-06 1.34D-08 7.7 - Total DFT energy = -124.100324053146 - One electron energy = -207.643417758130 - Coulomb energy = 79.376878597162 - Exchange-Corr. energy = -13.918201173863 - Nuclear repulsion energy = 18.084416281684 + Total DFT energy = -124.100323174398 + One electron energy = -207.643191061667 + Coulomb energy = 79.376775344114 + Exchange-Corr. energy = -13.918197141356 + Nuclear repulsion energy = 18.084289684512 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636064D+01 - MO Center= -9.0D-18, -3.8D-18, 4.9D-01, r^2= 1.2D-02 + MO Center= -1.7D-19, 6.5D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.704088D+00 - MO Center= 2.6D-19, 2.4D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.704090D+00 + MO Center= 1.0D-17, -1.0D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659380D+00 - MO Center= 7.9D-17, -2.2D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659376D+00 + MO Center= -4.9D-16, 4.4D-16, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537231 2 F s 21 0.395171 2 F s - 16 -0.224192 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.176101D-01 - MO Center= 3.9D-17, 1.3D-17, 4.3D-01, r^2= 5.6D-01 + 17 0.537230 2 F s 21 0.395175 2 F s + 16 -0.224192 2 F s 5 0.098978 1 B pz + 2 0.071911 1 B s 20 -0.069832 2 F pz + 1 -0.056828 1 B s 30 0.042934 2 F dzz + 15 0.033580 1 B dzz 25 0.028414 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.176062D-01 + MO Center= 1.5D-16, 3.1D-16, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585182 2 F pz 24 0.345955 2 F pz - 21 0.240914 2 F s 2 -0.195530 1 B s - 5 -0.189909 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.107796D-01 - MO Center= -2.5D-17, 1.9D-16, 4.1D-01, r^2= 5.2D-01 + 20 0.585180 2 F pz 24 0.345957 2 F pz + 21 0.240910 2 F s 2 -0.195530 1 B s + 5 -0.189907 1 B pz 17 0.113469 2 F s + 1 0.110221 1 B s 6 -0.073208 1 B s + 16 -0.054687 2 F s 15 -0.048332 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.107763D-01 + MO Center= 7.7D-16, -1.1D-15, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.541666 2 F py 23 0.385511 2 F py - 18 0.332745 2 F px 22 0.236819 2 F px - - Vector 6 Occ=2.000000D+00 E=-7.107796D-01 - MO Center= -1.9D-16, -4.3D-18, 4.1D-01, r^2= 5.2D-01 + 18 0.609656 2 F px 22 0.433901 2 F px + 19 -0.180113 2 F py 23 -0.128189 2 F py + 3 0.105605 1 B px 12 0.051183 1 B dxz + 7 0.050447 1 B px 27 -0.046911 2 F dxz + 4 -0.031199 1 B py + + Vector 6 Occ=2.000000D+00 E=-7.107763D-01 + MO Center= -1.6D-16, -6.2D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.541666 2 F px 22 0.385511 2 F px - 19 -0.332745 2 F py 23 -0.236819 2 F py - - Vector 7 Occ=2.000000D+00 E=-3.997539D-01 - MO Center= 1.3D-16, -1.9D-17, -1.2D+00, r^2= 1.2D+00 + 19 0.609656 2 F py 23 0.433901 2 F py + 18 0.180113 2 F px 22 0.128189 2 F px + 4 0.105605 1 B py 14 0.051183 1 B dyz + 8 0.050447 1 B py 29 -0.046911 2 F dyz + 3 0.031199 1 B px + + Vector 7 Occ=2.000000D+00 E=-3.997552D-01 + MO Center= 6.0D-16, 5.1D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688302 1 B s 5 -0.301438 1 B pz - 2 0.287035 1 B s 1 -0.185456 1 B s - 20 0.163085 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.219156D-01 - MO Center= 9.1D-17, 3.8D-17, -8.4D-01, r^2= 2.0D+00 + 6 0.688300 1 B s 5 -0.301437 1 B pz + 2 0.287037 1 B s 1 -0.185457 1 B s + 20 0.163088 2 F pz 9 -0.141865 1 B pz + 24 0.122597 2 F pz 21 -0.094109 2 F s + 17 -0.047909 2 F s 15 -0.027450 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.219138D-01 + MO Center= 1.2D-16, 9.8D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.713972 1 B py 4 0.376007 1 B py - 23 -0.250483 2 F py 7 0.231173 1 B px - 19 -0.198875 2 F py - - Vector 9 Occ=0.000000D+00 E= 1.219156D-01 - MO Center= 8.9D-17, 6.2D-17, -8.4D-01, r^2= 2.0D+00 + 8 0.691231 1 B py 4 0.364034 1 B py + 7 -0.292220 1 B px 23 -0.242503 2 F py + 19 -0.192540 2 F py 3 -0.153896 1 B px + 22 0.102519 2 F px 18 0.081397 2 F px + + Vector 9 Occ=0.000000D+00 E= 1.219138D-01 + MO Center= -3.1D-15, -2.1D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.713972 1 B px 3 0.376007 1 B px - 22 -0.250483 2 F px 8 -0.231173 1 B py - 18 -0.198875 2 F px - - Vector 10 Occ=0.000000D+00 E= 2.949089D-01 - MO Center= -8.9D-17, 8.9D-18, -6.0D-01, r^2= 3.1D+00 + 7 0.691231 1 B px 3 0.364034 1 B px + 8 0.292220 1 B py 22 -0.242503 2 F px + 18 -0.192540 2 F px 4 0.153896 1 B py + 23 -0.102519 2 F py 19 -0.081397 2 F py + + Vector 10 Occ=0.000000D+00 E= 2.949079D-01 + MO Center= 5.5D-16, -2.9D-16, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337511 2 F s 9 1.309779 1 B pz - 6 1.005561 1 B s 24 0.341164 2 F pz - 5 0.173081 1 B pz 2 -0.157644 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.135899D-01 - MO Center= 1.0D-14, 2.7D-15, -8.2D-01, r^2= 2.1D+00 + 21 -1.337498 2 F s 9 1.309774 1 B pz + 6 1.005551 1 B s 24 0.341169 2 F pz + 5 0.173085 1 B pz 2 -0.157642 1 B s + 20 0.113659 2 F pz 16 0.097128 2 F s + 25 0.097457 2 F dxx 28 0.097457 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.135894D-01 + MO Center= 4.7D-14, 6.0D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.152241 1 B px 7 -1.046116 1 B px - 4 0.307671 1 B py 8 -0.279333 1 B py - - Vector 12 Occ=0.000000D+00 E= 6.135899D-01 - MO Center= 6.4D-16, -2.3D-15, -8.2D-01, r^2= 2.1D+00 + 4 0.934262 1 B py 8 -0.848215 1 B py + 3 0.741265 1 B px 7 -0.672993 1 B px + 29 -0.079809 2 F dyz 27 -0.063322 2 F dxz + 23 0.031179 2 F py 14 0.030902 1 B dyz + + Vector 12 Occ=0.000000D+00 E= 6.135894D-01 + MO Center= 3.0D-14, -2.4D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.152241 1 B py 8 -1.046116 1 B py - 3 -0.307671 1 B px 7 0.279333 1 B px - - Vector 13 Occ=0.000000D+00 E= 6.198116D-01 - MO Center= -1.0D-14, -3.5D-16, -1.4D+00, r^2= 2.1D+00 + 3 0.934262 1 B px 7 -0.848215 1 B px + 4 -0.741265 1 B py 8 0.672993 1 B py + 27 -0.079809 2 F dxz 29 0.063322 2 F dyz + 22 0.031179 2 F px 12 0.030902 1 B dxz + + Vector 13 Occ=0.000000D+00 E= 6.198105D-01 + MO Center= -7.8D-14, -3.4D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.661060 1 B s 2 -1.480899 1 B s - 5 0.521246 1 B pz 9 -0.441555 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.032899D-01 - MO Center= -4.8D-17, 7.7D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.661065 1 B s 2 -1.480905 1 B s + 5 0.521239 1 B pz 9 -0.441548 1 B pz + 21 -0.135869 2 F s 10 -0.103100 1 B dxx + 13 -0.103100 1 B dyy 20 -0.064609 2 F pz + 15 -0.062704 1 B dzz 1 0.040638 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.032802D-01 + MO Center= 1.8D-17, -1.1D-15, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.079042 1 B pz 2 0.781403 1 B s - 9 -0.783458 1 B pz 6 -0.574095 1 B s - 20 0.398665 2 F pz 21 0.332767 2 F s - 15 -0.225731 1 B dzz 17 -0.224084 2 F s - 24 0.200821 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324311D+00 - MO Center= 2.2D-16, -5.6D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.079048 1 B pz 2 0.781399 1 B s + 9 -0.783470 1 B pz 6 -0.574096 1 B s + 20 0.398662 2 F pz 21 0.332778 2 F s + 15 -0.225723 1 B dzz 17 -0.224083 2 F s + 24 0.200821 2 F pz 10 0.109055 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324312D+00 + MO Center= -2.0D-16, 4.2D-16, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.142718 2 F s 17 -1.189899 2 F s - 24 1.126236 2 F pz 25 -0.584165 2 F dxx - 28 -0.584165 2 F dyy 30 -0.583104 2 F dzz - 20 -0.542791 2 F pz 2 0.537205 1 B s - 5 0.509280 1 B pz 15 0.506112 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455765D+00 - MO Center= -4.4D-15, 2.2D-16, -2.1D-01, r^2= 1.2D+00 + 21 2.142767 2 F s 17 -1.189914 2 F s + 24 1.126212 2 F pz 25 -0.584171 2 F dxx + 28 -0.584171 2 F dyy 30 -0.583110 2 F dzz + 20 -0.542791 2 F pz 2 0.537180 1 B s + 5 0.509261 1 B pz 15 0.506111 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455760D+00 + MO Center= -2.1D-15, 2.0D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.022445 1 B dyz 19 -0.724910 2 F py - 23 0.640630 2 F py 29 -0.236603 2 F dyz - - Vector 17 Occ=0.000000D+00 E= 1.455765D+00 - MO Center= -1.1D-15, -8.0D-17, -2.1D-01, r^2= 1.2D+00 + 14 1.025813 1 B dyz 19 -0.727273 2 F py + 23 0.642713 2 F py 29 -0.237387 2 F dyz + 4 -0.118959 1 B py 8 -0.088119 1 B py + + Vector 17 Occ=0.000000D+00 E= 1.455760D+00 + MO Center= -1.8D-14, -2.7D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.022445 1 B dxz 18 -0.724910 2 F px - 22 0.640630 2 F px 27 -0.236603 2 F dxz - + 12 1.025813 1 B dxz 18 -0.727273 2 F px + 22 0.642713 2 F px 27 -0.237387 2 F dxz + 3 -0.118959 1 B px 7 -0.088119 1 B px + + Vector 18 Occ=0.000000D+00 E= 1.466462D+00 + MO Center= 1.3D-15, -2.0D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.777761 1 B dxy 10 0.726673 1 B dxx + 13 -0.726673 1 B dyy 26 -0.176743 2 F dxy + 25 0.165133 2 F dxx 28 -0.165133 2 F dyy + + Vector 19 Occ=0.000000D+00 E= 1.466462D+00 + MO Center= 1.9D-14, 2.7D-14, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.453347 1 B dxy 10 0.388881 1 B dxx + 13 -0.388881 1 B dyy 26 0.330266 2 F dxy + 25 0.088371 2 F dxx 28 -0.088371 2 F dyy + + Vector 20 Occ=0.000000D+00 E= 1.611936D+00 + MO Center= 2.2D-15, 6.0D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.064355 1 B dxz 22 -0.947527 2 F px + 18 0.583282 2 F px 27 -0.554804 2 F dxz + 7 0.307752 1 B px 14 -0.263007 1 B dyz + 23 0.234138 2 F py 19 -0.144131 2 F py + 29 0.137094 2 F dyz 3 -0.090884 1 B px + + Vector 21 Occ=0.000000D+00 E= 1.611936D+00 + MO Center= 1.1D-15, 5.9D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.064355 1 B dyz 23 -0.947527 2 F py + 19 0.583282 2 F py 29 -0.554804 2 F dyz + 8 0.307752 1 B py 12 0.263007 1 B dxz + 22 -0.234138 2 F px 18 0.144131 2 F px + 27 -0.137094 2 F dxz 4 -0.090884 1 B py + + Vector 22 Occ=0.000000D+00 E= 1.878391D+00 + MO Center= 2.7D-18, -6.6D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.578370 2 F s 17 -1.896439 2 F s + 30 -1.164465 2 F dzz 6 -1.120109 1 B s + 24 -1.047064 2 F pz 9 -0.883905 1 B pz + 25 -0.515083 2 F dxx 28 -0.515083 2 F dyy + 5 -0.371454 1 B pz 15 -0.301931 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.103759D+00 + MO Center= -2.8D-17, -2.0D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956380 1 B dzz 20 0.684348 2 F pz + 10 -0.660014 1 B dxx 13 -0.660014 1 B dyy + 21 -0.514155 2 F s 6 0.347957 1 B s + 9 0.307517 1 B pz 2 0.253212 1 B s + 5 0.216253 1 B pz 24 -0.197552 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139191D+00 + MO Center= -1.7D-16, -6.9D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.160727 2 F dxy 25 -0.623081 2 F dxx + 28 0.623081 2 F dyy 11 -0.387595 1 B dxy + 10 0.208062 1 B dxx 13 -0.208062 1 B dyy + + Vector 25 Occ=0.000000D+00 E= 2.139191D+00 + MO Center= -3.2D-15, -3.9D-15, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.246161 2 F dxy 25 0.580364 2 F dxx + 28 -0.580364 2 F dyy 11 -0.416124 1 B dxy + 10 -0.193798 1 B dxx 13 0.193798 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.626503D+00 + MO Center= 1.4D-15, 9.1D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.745410 2 F dxz 12 1.324931 1 B dxz + 29 0.703935 2 F dyz 14 0.534353 1 B dyz + 22 -0.502206 2 F px 3 0.311014 1 B px + 23 -0.202543 2 F py 18 0.157523 2 F px + 4 0.125434 1 B py 7 0.108513 1 B px + + Vector 27 Occ=0.000000D+00 E= 2.626503D+00 + MO Center= -1.1D-16, 1.6D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.745410 2 F dyz 14 1.324931 1 B dyz + 27 -0.703935 2 F dxz 12 -0.534353 1 B dxz + 23 -0.502206 2 F py 4 0.311014 1 B py + 22 0.202543 2 F px 19 0.157523 2 F py + 3 -0.125434 1 B px 8 0.108513 1 B py + + Vector 28 Occ=0.000000D+00 E= 3.495898D+00 + MO Center= 1.1D-17, -3.4D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.697294 2 F s 24 -2.051987 2 F pz + 5 -1.954808 1 B pz 30 1.503181 2 F dzz + 2 -1.293500 1 B s 15 -1.289847 1 B dzz + 17 -1.074898 2 F s 25 -0.603269 2 F dxx + 28 -0.603269 2 F dyy 6 -0.229576 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668385D+00 + MO Center= -2.0D-17, -2.3D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.200679 1 B s 15 -2.318742 1 B dzz + 10 -1.985421 1 B dxx 13 -1.985421 1 B dyy + 1 -0.464721 1 B s 6 0.269888 1 B s + 5 -0.248647 1 B pz 24 -0.237530 2 F pz + 20 -0.163253 2 F pz 30 0.152655 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445260D+00 + MO Center= 1.1D-17, 1.9D-17, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.609520 2 F s 25 -2.838709 2 F dxx + 28 -2.838709 2 F dyy 30 -2.193041 2 F dzz + 17 -1.982130 2 F s 24 -1.153920 2 F pz + 6 -0.983838 1 B s 9 -0.791915 1 B pz + 16 -0.672661 2 F s 5 -0.602986 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00728675 + x = 0.00000000 y = -0.00000000 z = 0.00728907 moments of inertia (a.u.) ------------------ - 43.157900621964 0.000000000000 0.000000000000 - 0.000000000000 43.157900621964 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.158504868787 0.000000000000 -0.000000000000 + 0.000000000000 43.158504868787 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - - 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 0.223216 -0.109051 -0.109051 0.441318 - - 2 2 0 0 -7.299171 -3.649586 -3.649586 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + + 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 0.223196 -0.109079 -0.109079 0.441353 + + 2 2 0 0 -7.299173 -3.649586 -3.649586 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299171 -3.649586 -3.649586 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428607 -15.172346 -15.172346 19.916085 - - - Parallel integral file used 4 records with 0 large values - + 2 0 2 0 -7.299173 -3.649586 -3.649586 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 0 2 -10.428603 -15.172485 -15.172485 19.916366 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -5933,83 +8045,102 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.46E-01 0.14E-01 0.1 - 3 9 0 0.19E-01 0.22E-02 0.2 - 4 12 0 0.53E-02 0.25E-03 0.2 - 5 15 0 0.13E-02 0.15E-04 0.1 - 6 18 2 0.23E-03 0.66E-06 0.2 - 7 19 3 0.37E-04 0.13E-07 0.1 + 1 3 0 0.98E-01 0.10+100 0.0 + 2 6 0 0.26E-01 0.97E-02 0.0 + 3 9 0 0.92E-02 0.48E-03 0.0 + 4 12 0 0.62E-02 0.24E-03 0.0 + 5 15 0 0.31E-02 0.53E-04 0.0 + 6 18 2 0.12E-02 0.14E-04 0.0 + 7 19 2 0.30E-03 0.57E-06 0.0 + 8 20 3 0.58E-04 0.20E-07 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100324053146 a.u. - + + Ground state a -124.100323174398 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247256441 a.u. 6.7282 eV + Root 1 singlet a 0.247255562 a.u. 6.7282 eV ---------------------------------------------------------------------------- - Transition Moments X 1.11377 Y -0.74109 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -2.48500 - Transition Moments YY 0.00000 YZ 1.65350 ZZ 0.00000 - Dipole Oscillator Strength 0.29501 - - Occ. 4 a --- Virt. 9 a -0.07906 - Occ. 7 a --- Virt. 8 a 0.26635 - Occ. 7 a --- Virt. 9 a -0.94767 - Occ. 7 a --- Virt. 11 a -0.09158 - Occ. 7 a --- Virt. 12 a 0.10384 + Transition Moments X -1.07167 Y -0.80076 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 2.39110 + Transition Moments YY 0.00000 YZ 1.78662 ZZ -0.00000 + Dipole Oscillator Strength 0.2950059134 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034614 + Total Oscillator Strength 0.2950100919 + + Occ. 4 a --- Virt. 9 a 0.07973 + Occ. 7 a --- Virt. 8 a 0.23566 + Occ. 7 a --- Virt. 9 a 0.95576 + Occ. 7 a --- Virt. 11 a 0.13385 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247256441 a.u. 6.7282 eV + Root 2 singlet a 0.247255562 a.u. 6.7282 eV ---------------------------------------------------------------------------- - Transition Moments X -0.74109 Y -1.11377 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.65350 - Transition Moments YY 0.00000 YZ 2.48500 ZZ 0.00000 - Dipole Oscillator Strength 0.29501 - - Occ. 4 a --- Virt. 8 a 0.07906 - Occ. 7 a --- Virt. 8 a 0.94767 - Occ. 7 a --- Virt. 9 a 0.26635 - Occ. 7 a --- Virt. 11 a 0.10384 - Occ. 7 a --- Virt. 12 a 0.09158 + Transition Moments X -0.80076 Y 1.07167 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 1.78662 + Transition Moments YY -0.00000 YZ -2.39110 ZZ 0.00000 + Dipole Oscillator Strength 0.2950066796 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034613 + Total Oscillator Strength 0.2950108581 + + Occ. 4 a --- Virt. 8 a -0.07973 + Occ. 7 a --- Virt. 8 a -0.95576 + Occ. 7 a --- Virt. 9 a 0.23566 + Occ. 7 a --- Virt. 12 a 0.13385 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439227234 a.u. 11.9520 eV + Root 3 singlet a 0.439226777 a.u. 11.9520 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -1.18518 - Transition Moments XX -0.70664 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.70664 YZ 0.00000 ZZ 5.25124 - Dipole Oscillator Strength 0.41131 - - Occ. 5 a --- Virt. 8 a 0.13198 - Occ. 6 a --- Virt. 9 a 0.13198 - Occ. 7 a --- Virt. 10 a 0.97752 - Occ. 7 a --- Virt. 14 a 0.06860 - + Transition Moments X 0.00000 Y 0.00000 Z 1.18518 + Transition Moments XX 0.70666 XY -0.00001 XZ -0.00000 + Transition Moments YY 0.70667 YZ -0.00000 ZZ -5.25118 + Dipole Oscillator Strength 0.4113070258 + Electric Quadrupole 0.0000053389 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4113123647 + + Occ. 5 a --- Virt. 8 a 0.08617 + Occ. 5 a --- Virt. 9 a -0.10497 + Occ. 6 a --- Virt. 8 a -0.10499 + Occ. 6 a --- Virt. 9 a -0.08614 + Occ. 7 a --- Virt. 10 a -0.97752 + Occ. 7 a --- Virt. 14 a -0.06862 + Target root = 1 Target symmetry = none - Ground state energy = -124.100324053146 - Excitation energy = 0.247256441251 - Excited state energy = -123.853067611895 - - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet - + Ground state energy = -124.100323174398 + Excitation energy = 0.247255562385 + Excited state energy = -123.853067612013 + + stored tddft:energy -123.853067612013 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + + CI vectors are stored in /scratch/bf_cis.civecs_singlet + + NWChem TDDFT Gradient Module ---------------------------- - - - ./bf_cis.civecs_singlet + + + /scratch/bf_cis.civecs_singlet + + + CIS/6-31G* BF Optimization - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 28.0s wall: 38.9s - -TDDFT Energy Check( 1) = 0.24725644125147 + Singlet roots 1 + + Start at time cpu: 6.9s wall: 8.0s + + nroot: 1 +TDDFT Energy Check( 1) = 0.24725556238506 Iterative solution of linear equations @@ -6018,20 +8149,38 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 39.6 + Start time 8.2 iter nsub residual time ---- ------ -------- --------- - 1 1 2.68D-02 39.8 - 2 2 1.89D-02 39.9 - 3 3 5.48D-03 40.1 - 4 4 6.76D-04 40.2 - 5 5 6.63D-05 40.4 - Dipole Moment X 0.00000 Y 0.00000 Z -0.62860 - + 1 1 2.84D-02 8.2 + 2 2 1.89D-02 8.2 + 3 3 5.67D-03 8.2 + 4 4 6.76D-04 8.3 + 5 5 6.63D-05 8.3 + + 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 -0.187290 + + 2 2 0 0 -8.264112 + 2 1 1 0 -0.983553 + 2 1 0 1 0.000000 + 2 0 2 0 -7.682707 + 2 0 1 1 0.000000 + 2 0 0 2 -8.485751 + + No. of electrons (tr(P*S)): 0.1400000E+02 - + Root 1 @@ -6040,25 +8189,25 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 B 0.000000 0.000000 -1.568118 0.000000 0.000000 -0.000521 - 2 F 0.000000 0.000000 0.920212 0.000000 0.000000 0.000521 - - TDDFT Gradient time cpu: 2.0s wall: 2.3s + 1 B -0.000000 0.000000 -1.568127 0.000000 0.000000 -0.000529 + 2 F 0.000000 -0.000000 0.920221 -0.000000 -0.000000 0.000529 + + TDDFT Gradient time cpu: 0.3s wall: 0.3s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -123.85306761 1.2D-06 0.00052 0.00030 0.00001 0.00001 41.2 +@ 6 -123.85306761 1.2D-06 0.00053 0.00031 0.00001 0.00001 8.4 ok ok Restricting overall step due to uphill motion. alpha= 0.25 - + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -6070,7 +8219,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6085,20 +8234,20 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -6107,269 +8256,410 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 30.0 - Time prior to 1st pass: 30.0 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 8.4 + Time prior to 1st pass: 8.4 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003380385 -1.42D+02 7.43D-06 5.81D-08 30.1 - d= 0,ls=0.0,diis 2 -124.1003380452 -6.66D-09 1.85D-06 1.92D-09 30.1 + d= 0,ls=0.0,diis 1 -124.1003372770 -1.42D+02 7.49D-06 5.91D-08 8.4 + d= 0,ls=0.0,diis 2 -124.1003372838 -6.78D-09 1.87D-06 1.96D-09 8.4 - Total DFT energy = -124.100338045206 - One electron energy = -207.647289508703 - Coulomb energy = 79.378821249349 - Exchange-Corr. energy = -13.918304186538 - Nuclear repulsion energy = 18.086434400687 + Total DFT energy = -124.100337283796 + One electron energy = -207.647094511199 + Coulomb energy = 79.378733757593 + Exchange-Corr. energy = -13.918300970168 + Nuclear repulsion energy = 18.086324439978 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636063D+01 - MO Center= -5.9D-18, 2.8D-18, 4.9D-01, r^2= 1.2D-02 + MO Center= -1.9D-20, -1.1D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.704041D+00 - MO Center= 3.3D-18, 1.6D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.704043D+00 + MO Center= -4.5D-18, -4.6D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659435D+00 - MO Center= -7.2D-17, 5.6D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659430D+00 + MO Center= 6.9D-16, -1.8D-15, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537233 2 F s 21 0.395109 2 F s - 16 -0.224189 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.176515D-01 - MO Center= -5.5D-17, -2.7D-17, 4.3D-01, r^2= 5.6D-01 + 17 0.537233 2 F s 21 0.395113 2 F s + 16 -0.224189 2 F s 5 0.099016 1 B pz + 2 0.071937 1 B s 20 -0.069857 2 F pz + 1 -0.056848 1 B s 30 0.042937 2 F dzz + 15 0.033594 1 B dzz 25 0.028419 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.176479D-01 + MO Center= 9.5D-17, 9.7D-17, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585198 2 F pz 24 0.345923 2 F pz - 21 0.240978 2 F s 2 -0.195530 1 B s - 5 -0.189945 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.108150D-01 - MO Center= 4.5D-17, -1.1D-16, 4.1D-01, r^2= 5.2D-01 + 20 0.585196 2 F pz 24 0.345925 2 F pz + 21 0.240974 2 F s 2 -0.195531 1 B s + 5 -0.189943 1 B pz 17 0.113482 2 F s + 1 0.110224 1 B s 6 -0.073178 1 B s + 16 -0.054694 2 F s 15 -0.048344 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.108119D-01 + MO Center= -4.4D-16, 1.2D-15, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.609582 2 F py 23 0.433838 2 F py - 18 -0.180350 2 F px - - Vector 6 Occ=2.000000D+00 E=-7.108150D-01 - MO Center= 2.2D-16, 3.3D-17, 4.1D-01, r^2= 5.2D-01 + 19 0.551828 2 F py 23 0.392734 2 F py + 18 -0.315600 2 F px 22 -0.224612 2 F px + 4 0.095607 1 B py 3 -0.054679 1 B px + 14 0.046335 1 B dyz 8 0.045654 1 B py + 29 -0.042467 2 F dyz 12 -0.026500 1 B dxz + + Vector 6 Occ=2.000000D+00 E=-7.108119D-01 + MO Center= 4.3D-16, 1.7D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.609582 2 F px 22 0.433838 2 F px - 19 0.180350 2 F py - - Vector 7 Occ=2.000000D+00 E=-3.997320D-01 - MO Center= -1.9D-17, -1.1D-17, -1.2D+00, r^2= 1.2D+00 + 18 0.551828 2 F px 22 0.392734 2 F px + 19 0.315600 2 F py 23 0.224612 2 F py + 3 0.095607 1 B px 4 0.054679 1 B py + 12 0.046335 1 B dxz 7 0.045654 1 B px + 27 -0.042467 2 F dxz 14 0.026500 1 B dyz + + Vector 7 Occ=2.000000D+00 E=-3.997331D-01 + MO Center= -3.0D-16, -1.8D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688324 1 B s 5 -0.301459 1 B pz - 2 0.287014 1 B s 1 -0.185451 1 B s - 20 0.163054 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.219483D-01 - MO Center= -1.1D-16, 2.9D-17, -8.4D-01, r^2= 2.0D+00 + 6 0.688322 1 B s 5 -0.301457 1 B pz + 2 0.287016 1 B s 1 -0.185451 1 B s + 20 0.163056 2 F pz 9 -0.141864 1 B pz + 24 0.122562 2 F pz 21 -0.094123 2 F s + 17 -0.047916 2 F s 15 -0.027453 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.219468D-01 + MO Center= -6.1D-16, -4.4D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.745448 1 B px 3 0.392523 1 B px - 22 -0.261556 2 F px 18 -0.207649 2 F px - - Vector 9 Occ=0.000000D+00 E= 1.219483D-01 - MO Center= 5.6D-17, 2.7D-17, -8.4D-01, r^2= 2.0D+00 + 7 0.694582 1 B px 3 0.365742 1 B px + 8 0.284301 1 B py 22 -0.243707 2 F px + 18 -0.193479 2 F px 4 0.149703 1 B py + 23 -0.099752 2 F py 19 -0.079194 2 F py + + Vector 9 Occ=0.000000D+00 E= 1.219468D-01 + MO Center= -1.3D-16, -1.3D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.745448 1 B py 4 0.392523 1 B py - 23 -0.261556 2 F py 19 -0.207649 2 F py - - Vector 10 Occ=0.000000D+00 E= 2.949286D-01 - MO Center= 1.3D-16, -4.2D-18, -6.0D-01, r^2= 3.1D+00 + 8 0.694582 1 B py 4 0.365742 1 B py + 7 -0.284301 1 B px 23 -0.243707 2 F py + 19 -0.193479 2 F py 3 -0.149703 1 B px + 22 0.099752 2 F px 18 0.079194 2 F px + + Vector 10 Occ=0.000000D+00 E= 2.949278D-01 + MO Center= 1.9D-15, 1.3D-15, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337718 2 F s 9 1.309875 1 B pz - 6 1.005717 1 B s 24 0.341095 2 F pz - 5 0.173022 1 B pz 2 -0.157679 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.136027D-01 - MO Center= -1.2D-14, -1.6D-15, -8.2D-01, r^2= 2.1D+00 + 21 -1.337707 2 F s 9 1.309870 1 B pz + 6 1.005708 1 B s 24 0.341099 2 F pz + 5 0.173025 1 B pz 2 -0.157677 1 B s + 20 0.113587 2 F pz 16 0.097132 2 F s + 25 0.097475 2 F dxx 28 0.097475 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.136023D-01 + MO Center= 2.9D-14, -1.8D-13, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.181251 1 B px 7 -1.072418 1 B px - 4 0.164221 1 B py - - Vector 12 Occ=0.000000D+00 E= 6.136027D-01 - MO Center= 6.1D-17, 4.5D-16, -8.2D-01, r^2= 2.1D+00 + 4 1.176711 1 B py 8 -1.068298 1 B py + 3 -0.194098 1 B px 7 0.176215 1 B px + 29 -0.100542 2 F dyz 23 0.039228 2 F py + 14 0.038901 1 B dyz 19 -0.030980 2 F py + + Vector 12 Occ=0.000000D+00 E= 6.136023D-01 + MO Center= -6.4D-14, -1.1D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.181251 1 B py 8 -1.072418 1 B py - 3 -0.164221 1 B px - - Vector 13 Occ=0.000000D+00 E= 6.198292D-01 - MO Center= 1.2D-14, 1.3D-15, -1.4D+00, r^2= 2.1D+00 + 3 1.176711 1 B px 7 -1.068298 1 B px + 4 0.194098 1 B py 8 -0.176215 1 B py + 27 -0.100542 2 F dxz 22 0.039228 2 F px + 12 0.038901 1 B dxz 18 -0.030980 2 F px + + Vector 13 Occ=0.000000D+00 E= 6.198282D-01 + MO Center= 3.4D-14, 1.9D-13, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.660990 1 B s 2 -1.480803 1 B s - 5 0.521355 1 B pz 9 -0.441648 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.034551D-01 - MO Center= 1.3D-16, -7.2D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.660994 1 B s 2 -1.480809 1 B s + 5 0.521349 1 B pz 9 -0.441642 1 B pz + 21 -0.135892 2 F s 10 -0.103105 1 B dxx + 13 -0.103105 1 B dyy 20 -0.064604 2 F pz + 15 -0.062703 1 B dzz 1 0.040639 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.034467D-01 + MO Center= 6.6D-16, -2.2D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.078949 1 B pz 2 0.781467 1 B s - 9 -0.783260 1 B pz 6 -0.574082 1 B s - 20 0.398712 2 F pz 21 0.332601 2 F s - 15 -0.225868 1 B dzz 17 -0.224108 2 F s - 24 0.200833 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324298D+00 - MO Center= -2.7D-17, 1.4D-15, 8.2D-01, r^2= 1.3D+00 + 5 1.078954 1 B pz 2 0.781463 1 B s + 9 -0.783270 1 B pz 6 -0.574083 1 B s + 20 0.398710 2 F pz 21 0.332610 2 F s + 15 -0.225861 1 B dzz 17 -0.224106 2 F s + 24 0.200833 2 F pz 10 0.109134 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324300D+00 + MO Center= -6.5D-17, -2.4D-16, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.141954 2 F s 17 -1.189667 2 F s - 24 1.126610 2 F pz 25 -0.584075 2 F dxx - 28 -0.584075 2 F dyy 30 -0.583016 2 F dzz - 20 -0.542794 2 F pz 2 0.537602 1 B s - 5 0.509589 1 B pz 15 0.506137 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455847D+00 - MO Center= 3.0D-15, -2.3D-15, -2.1D-01, r^2= 1.2D+00 + 21 2.141996 2 F s 17 -1.189680 2 F s + 24 1.126590 2 F pz 25 -0.584080 2 F dxx + 28 -0.584080 2 F dyy 30 -0.583021 2 F dzz + 20 -0.542793 2 F pz 2 0.537580 1 B s + 5 0.509572 1 B pz 15 0.506136 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455843D+00 + MO Center= 3.2D-16, 2.7D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.025554 1 B dyz 19 -0.727468 2 F py - 23 0.642962 2 F py 29 -0.237246 2 F dyz - - Vector 17 Occ=0.000000D+00 E= 1.455847D+00 - MO Center= 1.1D-15, 2.1D-15, -2.1D-01, r^2= 1.2D+00 + 12 0.892735 1 B dxz 18 -0.633235 2 F px + 22 0.559672 2 F px 14 0.504861 1 B dyz + 19 -0.358109 2 F py 23 0.316507 2 F py + 27 -0.206524 2 F dxz 29 -0.116794 2 F dyz + 3 -0.103550 1 B px 7 -0.076773 1 B px + + Vector 17 Occ=0.000000D+00 E= 1.455843D+00 + MO Center= 3.5D-15, -3.9D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.025554 1 B dxz 18 -0.727468 2 F px - 22 0.642962 2 F px 27 -0.237246 2 F dxz - + 14 0.892735 1 B dyz 19 -0.633235 2 F py + 23 0.559672 2 F py 12 -0.504861 1 B dxz + 18 0.358109 2 F px 22 -0.316507 2 F px + 29 -0.206524 2 F dyz 27 0.116794 2 F dxz + 4 -0.103550 1 B py 8 -0.076773 1 B py + + Vector 18 Occ=0.000000D+00 E= 1.466462D+00 + MO Center= 2.2D-15, 5.0D-16, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.823635 1 B dxx 13 -0.823635 1 B dyy + 25 0.187223 2 F dxx 28 -0.187223 2 F dyy + 11 -0.058794 1 B dxy + + Vector 19 Occ=0.000000D+00 E= 1.466462D+00 + MO Center= -4.8D-15, 3.1D-16, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.647269 1 B dxy 26 0.374447 2 F dxy + 10 0.029397 1 B dxx 13 -0.029397 1 B dyy + + Vector 20 Occ=0.000000D+00 E= 1.611927D+00 + MO Center= -1.4D-16, 2.4D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.898859 1 B dxz 22 -0.799922 2 F px + 14 0.628254 1 B dyz 23 -0.559102 2 F py + 18 0.492297 2 F px 27 -0.468416 2 F dxz + 19 0.344089 2 F py 29 -0.327398 2 F dyz + 7 0.259866 1 B px 8 0.181632 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.611927D+00 + MO Center= 1.4D-15, 1.0D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.898859 1 B dyz 23 -0.799922 2 F py + 12 -0.628254 1 B dxz 22 0.559102 2 F px + 19 0.492297 2 F py 29 -0.468416 2 F dyz + 18 -0.344089 2 F px 27 0.327398 2 F dxz + 8 0.259866 1 B py 7 -0.181632 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.878386D+00 + MO Center= 5.9D-17, 3.0D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.579061 2 F s 17 -1.896606 2 F s + 30 -1.164487 2 F dzz 6 -1.120261 1 B s + 24 -1.046932 2 F pz 9 -0.884042 1 B pz + 25 -0.515147 2 F dxx 28 -0.515147 2 F dyy + 5 -0.371553 1 B pz 15 -0.302006 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.103991D+00 + MO Center= -6.3D-17, 9.8D-18, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956402 1 B dzz 20 0.684495 2 F pz + 10 -0.660055 1 B dxx 13 -0.660055 1 B dyy + 21 -0.513119 2 F s 6 0.347683 1 B s + 9 0.307280 1 B pz 2 0.253460 1 B s + 5 0.216469 1 B pz 24 -0.197679 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139207D+00 + MO Center= -2.4D-15, -1.2D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.181156 2 F dxy 25 -0.613400 2 F dxx + 28 0.613400 2 F dyy 11 -0.394551 1 B dxy + 10 0.204899 1 B dxx 13 -0.204899 1 B dyy + + Vector 25 Occ=0.000000D+00 E= 2.139207D+00 + MO Center= -5.6D-16, 3.1D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.226801 2 F dxy 25 0.590578 2 F dxx + 28 -0.590578 2 F dyy 11 -0.409798 1 B dxy + 10 -0.197276 1 B dxx 13 0.197276 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.626650D+00 + MO Center= 2.9D-16, 1.0D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.650759 2 F dxz 12 1.253184 1 B dxz + 29 0.904254 2 F dyz 14 0.686470 1 B dyz + 22 -0.475059 2 F px 3 0.294285 1 B px + 23 -0.260228 2 F py 4 0.161203 1 B py + 18 0.148937 2 F px 7 0.102609 1 B px + + Vector 27 Occ=0.000000D+00 E= 2.626650D+00 + MO Center= 6.2D-16, 2.1D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.650759 2 F dyz 14 1.253184 1 B dyz + 27 -0.904254 2 F dxz 12 -0.686470 1 B dxz + 23 -0.475059 2 F py 4 0.294285 1 B py + 22 0.260228 2 F px 3 -0.161203 1 B px + 19 0.148937 2 F py 8 0.102609 1 B py + + Vector 28 Occ=0.000000D+00 E= 3.496183D+00 + MO Center= -3.7D-18, 1.4D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.697515 2 F s 24 -2.052726 2 F pz + 5 -1.955739 1 B pz 30 1.503708 2 F dzz + 2 -1.290988 1 B s 15 -1.291846 1 B dzz + 17 -1.074652 2 F s 25 -0.603052 2 F dxx + 28 -0.603052 2 F dyy 6 -0.229160 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668431D+00 + MO Center= 9.2D-17, 1.9D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.201770 1 B s 15 -2.317630 1 B dzz + 10 -1.985576 1 B dxx 13 -1.985576 1 B dyy + 1 -0.464594 1 B s 6 0.270047 1 B s + 5 -0.246955 1 B pz 24 -0.235706 2 F pz + 20 -0.163389 2 F pz 30 0.151150 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445420D+00 + MO Center= 7.0D-18, 7.1D-18, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.610569 2 F s 25 -2.838891 2 F dxx + 28 -2.838891 2 F dyy 30 -2.193073 2 F dzz + 17 -1.982436 2 F s 24 -1.154193 2 F pz + 6 -0.983966 1 B s 9 -0.792016 1 B pz + 16 -0.672695 2 F s 5 -0.603188 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00724979 + x = 0.00000000 y = -0.00000000 z = 0.00725180 moments of inertia (a.u.) ------------------ - 43.148269876820 0.000000000000 0.000000000000 - 0.000000000000 43.148269876820 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.148794541607 0.000000000000 -0.000000000000 + 0.000000000000 43.148794541607 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - - 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 0.223543 -0.108610 -0.108610 0.440763 - - 2 2 0 0 -7.299156 -3.649578 -3.649578 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299156 -3.649578 -3.649578 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428647 -15.170128 -15.170128 19.911609 - - - Parallel integral file used 4 records with 0 large values - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + + 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 0.223525 -0.108634 -0.108634 0.440793 + + 2 2 0 0 -7.299157 -3.649578 -3.649578 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -7.299157 -3.649578 -3.649578 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 0 2 -10.428644 -15.170248 -15.170248 19.911853 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -6384,106 +8674,121 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.1 - 2 6 0 0.46E-01 0.14E-01 0.2 - 3 9 0 0.19E-01 0.22E-02 0.2 - 4 12 0 0.52E-02 0.25E-03 0.2 - 5 15 0 0.13E-02 0.15E-04 0.1 - 6 18 2 0.23E-03 0.66E-06 0.1 - 7 19 3 0.37E-04 0.13E-07 0.1 + 1 3 0 0.16E+00 0.10+100 0.0 + 2 6 0 0.54E-01 0.37E-01 0.0 + 3 9 0 0.85E-02 0.14E-02 0.0 + 4 12 0 0.56E-02 0.19E-03 0.0 + 5 15 1 0.26E-02 0.38E-04 0.0 + 6 17 2 0.10E-02 0.11E-04 0.0 + 7 18 2 0.24E-03 0.43E-06 0.0 + 8 19 3 0.68E-04 0.12E-07 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100338045206 a.u. - + + Ground state a -124.100337283796 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247271988 a.u. 6.7286 eV + Root 1 singlet a 0.247271237 a.u. 6.7286 eV ---------------------------------------------------------------------------- - Transition Moments X -1.32881 Y 0.15522 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.96462 - Transition Moments YY 0.00000 YZ -0.34630 ZZ 0.00000 - Dipole Oscillator Strength 0.29505 - - Occ. 4 a --- Virt. 8 a 0.08211 - Occ. 7 a --- Virt. 8 a 0.98438 - Occ. 7 a --- Virt. 11 a 0.13400 + Transition Moments X 0.08601 Y 1.33506 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.19187 + Transition Moments YY -0.00000 YZ -2.97861 ZZ -0.00000 + Dipole Oscillator Strength 0.2950421714 + Electric Quadrupole 0.0000007173 + Magnetic Dipole 0.0000034615 + Total Oscillator Strength 0.2950463502 + + Occ. 4 a --- Virt. 9 a -0.07385 + Occ. 7 a --- Virt. 8 a -0.43069 + Occ. 7 a --- Virt. 9 a -0.88517 + Occ. 7 a --- Virt. 11 a -0.13487 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247271988 a.u. 6.7286 eV + Root 2 singlet a 0.247271237 a.u. 6.7286 eV ---------------------------------------------------------------------------- - Transition Moments X 0.15522 Y 1.32881 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.34630 - Transition Moments YY 0.00000 YZ -2.96462 ZZ 0.00000 - Dipole Oscillator Strength 0.29505 - - Occ. 4 a --- Virt. 9 a -0.08211 - Occ. 7 a --- Virt. 9 a -0.98438 - Occ. 7 a --- Virt. 12 a -0.13400 + Transition Moments X 1.33508 Y -0.08600 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -2.97861 + Transition Moments YY -0.00000 YZ 0.19188 ZZ 0.00000 + Dipole Oscillator Strength 0.2950488408 + Electric Quadrupole 0.0000007173 + Magnetic Dipole 0.0000034614 + Total Oscillator Strength 0.2950530195 + + Occ. 4 a --- Virt. 8 a -0.07383 + Occ. 7 a --- Virt. 8 a -0.88517 + Occ. 7 a --- Virt. 9 a 0.43069 + Occ. 7 a --- Virt. 12 a -0.13488 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439236049 a.u. 11.9522 eV + Root 3 singlet a 0.439235663 a.u. 11.9522 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 1.18518 - Transition Moments XX 0.70673 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.70673 YZ 0.00000 ZZ -5.25106 - Dipole Oscillator Strength 0.41132 - - Occ. 5 a --- Virt. 8 a 0.05334 - Occ. 5 a --- Virt. 9 a -0.12480 - Occ. 6 a --- Virt. 8 a -0.12480 - Occ. 6 a --- Virt. 9 a -0.05334 - Occ. 7 a --- Virt. 10 a -0.97754 - Occ. 7 a --- Virt. 14 a -0.06855 - + Transition Moments X 0.00000 Y 0.00000 Z 1.18520 + Transition Moments XX 0.70676 XY -0.00002 XZ -0.00000 + Transition Moments YY 0.70667 YZ -0.00000 ZZ -5.25105 + Dipole Oscillator Strength 0.4113272949 + Electric Quadrupole 0.0000053391 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4113326341 + + Occ. 5 a --- Virt. 9 a -0.13454 + Occ. 6 a --- Virt. 8 a -0.13458 + Occ. 7 a --- Virt. 10 a -0.97754 + Occ. 7 a --- Virt. 14 a -0.06856 + Target root = 1 Target symmetry = none - Ground state energy = -124.100338045206 - Excitation energy = 0.247271987959 - Excited state energy = -123.853066057246 + Ground state energy = -124.100337283796 + Excitation energy = 0.247271236993 + Excited state energy = -123.853066046803 + + stored tddft:energy -123.853066046803 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet + CI vectors are stored in /scratch/bf_cis.civecs_singlet Line search: - step= 0.25 grad=-5.8D-07 hess= 2.7D-05 energy= -123.853066 mode=bracket + step= 0.25 grad=-5.9D-07 hess= 2.7D-05 energy= -123.853066 mode=bracket new step= 0.01 predicted energy= -123.853068 -------- Step 7 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 B 5.0000 0.00000000 0.00000000 -0.82980932 - 2 F 9.0000 0.00000000 0.00000000 0.48695218 - + 1 B 5.0000 -0.00000000 0.00000000 -0.82981386 + 2 F 9.0000 0.00000000 -0.00000000 0.48695671 + Atomic Mass ----------- - + B 11.009310 F 18.998400 + - - Effective nuclear repulsion energy (a.u.) 18.0845021803 + Effective nuclear repulsion energy (a.u.) 18.0843776092 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4412944794 - - + 0.0000000000 -0.0000000000 0.4413287601 + + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -6495,7 +8800,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6510,20 +8815,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -6532,275 +8837,411 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 31.2 - Time prior to 1st pass: 31.2 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 8.8 + Time prior to 1st pass: 8.8 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003246438 -1.42D+02 7.38D-06 6.21D-08 31.3 - d= 0,ls=0.0,diis 2 -124.1003246507 -6.90D-09 1.86D-06 3.26D-09 31.3 + d= 0,ls=0.0,diis 1 -124.1003237791 -1.42D+02 7.44D-06 6.30D-08 8.8 + d= 0,ls=0.0,diis 2 -124.1003237861 -7.00D-09 1.87D-06 3.30D-09 8.8 - Total DFT energy = -124.100324650680 - One electron energy = -207.643681625684 - Coulomb energy = 79.377075176640 - Exchange-Corr. energy = -13.918220381922 - Nuclear repulsion energy = 18.084502180286 + Total DFT energy = -124.100323786104 + One electron energy = -207.643459261772 + Coulomb energy = 79.376974386428 + Exchange-Corr. energy = -13.918216519914 + Nuclear repulsion energy = 18.084377609154 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636062D+01 - MO Center= 2.8D-18, 1.8D-18, 4.9D-01, r^2= 1.2D-02 + MO Center= -6.3D-20, -2.1D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.704083D+00 - MO Center= -1.3D-19, 1.8D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.704085D+00 + MO Center= 9.7D-19, -5.5D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659375D+00 - MO Center= -2.8D-17, -1.1D-18, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659370D+00 + MO Center= 3.8D-16, -5.8D-16, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537230 2 F s 21 0.395169 2 F s - 16 -0.224191 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.176038D-01 - MO Center= -3.2D-17, 2.5D-17, 4.3D-01, r^2= 5.6D-01 + 17 0.537230 2 F s 21 0.395173 2 F s + 16 -0.224192 2 F s 5 0.098979 1 B pz + 2 0.071912 1 B s 20 -0.069833 2 F pz + 1 -0.056829 1 B s 30 0.042934 2 F dzz + 15 0.033581 1 B dzz 25 0.028415 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.175999D-01 + MO Center= -1.9D-17, -2.2D-16, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585179 2 F pz 24 0.345954 2 F pz - 21 0.240918 2 F s 2 -0.195532 1 B s - 5 -0.189910 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.107740D-01 - MO Center= 9.4D-17, -8.3D-17, 4.1D-01, r^2= 5.2D-01 + 20 0.585178 2 F pz 24 0.345956 2 F pz + 21 0.240914 2 F s 2 -0.195533 1 B s + 5 -0.189908 1 B pz 17 0.113471 2 F s + 1 0.110222 1 B s 6 -0.073211 1 B s + 16 -0.054687 2 F s 15 -0.048332 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.107707D-01 + MO Center= 1.9D-16, 1.9D-15, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.540402 2 F px 22 0.384612 2 F px - 19 0.334793 2 F py 23 0.238277 2 F py - - Vector 6 Occ=2.000000D+00 E=-7.107740D-01 - MO Center= -2.0D-16, 5.1D-17, 4.1D-01, r^2= 5.2D-01 + 18 0.530763 2 F px 22 0.377753 2 F px + 19 -0.349872 2 F py 23 -0.249010 2 F py + 3 0.091939 1 B px 4 -0.060605 1 B py + 12 0.044560 1 B dxz 7 0.043919 1 B px + 27 -0.040840 2 F dxz 14 -0.029373 1 B dyz + + Vector 6 Occ=2.000000D+00 E=-7.107707D-01 + MO Center= 3.1D-16, 4.3D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.540402 2 F py 23 0.384612 2 F py - 18 -0.334793 2 F px 22 -0.238277 2 F px - - Vector 7 Occ=2.000000D+00 E=-3.997527D-01 - MO Center= 1.8D-17, 2.1D-17, -1.2D+00, r^2= 1.2D+00 + 19 0.530763 2 F py 23 0.377753 2 F py + 18 0.349872 2 F px 22 0.249010 2 F px + 4 0.091939 1 B py 3 0.060605 1 B px + 14 0.044560 1 B dyz 8 0.043919 1 B py + 29 -0.040840 2 F dyz 12 0.029373 1 B dxz + + Vector 7 Occ=2.000000D+00 E=-3.997540D-01 + MO Center= 4.1D-16, -4.5D-17, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688299 1 B s 5 -0.301439 1 B pz - 2 0.287038 1 B s 1 -0.185456 1 B s - 20 0.163087 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.219182D-01 - MO Center= 1.2D-17, 5.0D-18, -8.4D-01, r^2= 2.0D+00 + 6 0.688297 1 B s 5 -0.301438 1 B pz + 2 0.287040 1 B s 1 -0.185456 1 B s + 20 0.163089 2 F pz 9 -0.141865 1 B pz + 24 0.122598 2 F pz 21 -0.094108 2 F s + 17 -0.047909 2 F s 15 -0.027451 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.219164D-01 + MO Center= -3.1D-16, -8.8D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.578572 1 B py 7 -0.477971 1 B px - 4 0.304696 1 B py 3 -0.251716 1 B px - 23 -0.202982 2 F py 22 0.167688 2 F px - 19 -0.161159 2 F py - - Vector 9 Occ=0.000000D+00 E= 1.219182D-01 - MO Center= -1.3D-16, 1.2D-17, -8.4D-01, r^2= 2.0D+00 + 8 0.694710 1 B py 4 0.365862 1 B py + 7 0.283858 1 B px 23 -0.243726 2 F py + 19 -0.193508 2 F py 3 0.149491 1 B px + 22 -0.099586 2 F px 18 -0.079067 2 F px + + Vector 9 Occ=0.000000D+00 E= 1.219164D-01 + MO Center= -1.0D-15, 2.3D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.578572 1 B px 8 0.477971 1 B py - 3 0.304696 1 B px 4 0.251716 1 B py - 22 -0.202982 2 F px 23 -0.167688 2 F py - 18 -0.161159 2 F px - - Vector 10 Occ=0.000000D+00 E= 2.949111D-01 - MO Center= 1.1D-16, 2.1D-17, -6.0D-01, r^2= 3.1D+00 + 7 0.694710 1 B px 3 0.365862 1 B px + 8 -0.283858 1 B py 22 -0.243726 2 F px + 18 -0.193508 2 F px 4 -0.149491 1 B py + 23 0.099586 2 F py 19 0.079067 2 F py + + Vector 10 Occ=0.000000D+00 E= 2.949101D-01 + MO Center= 9.4D-16, 1.0D-15, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337524 2 F s 9 1.309786 1 B pz - 6 1.005567 1 B s 24 0.341163 2 F pz - 5 0.173076 1 B pz 2 -0.157644 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.135917D-01 - MO Center= -3.4D-15, 7.4D-16, -8.2D-01, r^2= 2.1D+00 + 21 -1.337512 2 F s 9 1.309780 1 B pz + 6 1.005557 1 B s 24 0.341167 2 F pz + 5 0.173079 1 B pz 2 -0.157642 1 B s + 20 0.113656 2 F pz 16 0.097128 2 F s + 25 0.097459 2 F dxx 28 0.097459 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.135912D-01 + MO Center= 3.2D-15, 6.7D-17, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.158333 1 B px 7 -1.051644 1 B px - 4 -0.283876 1 B py 8 0.257730 1 B py - - Vector 12 Occ=0.000000D+00 E= 6.135917D-01 - MO Center= -4.4D-16, -1.9D-15, -8.2D-01, r^2= 2.1D+00 + 3 1.191987 1 B px 7 -1.082200 1 B px + 27 -0.101825 2 F dxz 22 0.039778 2 F px + 12 0.039424 1 B dxz 4 0.038587 1 B py + 8 -0.035033 1 B py 18 -0.031357 2 F px + + Vector 12 Occ=0.000000D+00 E= 6.135912D-01 + MO Center= 6.5D-16, -2.0D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.158333 1 B py 8 -1.051644 1 B py - 3 0.283876 1 B px 7 -0.257730 1 B px - - Vector 13 Occ=0.000000D+00 E= 6.198118D-01 - MO Center= 3.9D-15, 1.1D-15, -1.4D+00, r^2= 2.1D+00 + 4 1.191987 1 B py 8 -1.082200 1 B py + 29 -0.101825 2 F dyz 23 0.039778 2 F py + 14 0.039424 1 B dyz 3 -0.038587 1 B px + 7 0.035033 1 B px 19 -0.031357 2 F py + + Vector 13 Occ=0.000000D+00 E= 6.198106D-01 + MO Center= -5.1D-15, 1.9D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.661060 1 B s 2 -1.480895 1 B s - 5 0.521250 1 B pz 9 -0.441557 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.033002D-01 - MO Center= 1.5D-16, -5.0D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.661065 1 B s 2 -1.480900 1 B s + 5 0.521244 1 B pz 9 -0.441551 1 B pz + 21 -0.135872 2 F s 10 -0.103100 1 B dxx + 13 -0.103100 1 B dyy 20 -0.064608 2 F pz + 15 -0.062705 1 B dzz 1 0.040638 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.032907D-01 + MO Center= 8.9D-16, 6.3D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.079038 1 B pz 2 0.781407 1 B s - 9 -0.783448 1 B pz 6 -0.574096 1 B s - 20 0.398666 2 F pz 21 0.332763 2 F s - 15 -0.225739 1 B dzz 17 -0.224086 2 F s - 24 0.200825 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324315D+00 - MO Center= 1.6D-16, -2.7D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.079044 1 B pz 2 0.781403 1 B s + 9 -0.783460 1 B pz 6 -0.574097 1 B s + 20 0.398663 2 F pz 21 0.332774 2 F s + 15 -0.225731 1 B dzz 17 -0.224085 2 F s + 24 0.200824 2 F pz 10 0.109059 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324316D+00 + MO Center= -3.7D-16, 9.6D-17, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.142691 2 F s 17 -1.189891 2 F s - 24 1.126250 2 F pz 25 -0.584163 2 F dxx - 28 -0.584163 2 F dyy 30 -0.583103 2 F dzz - 20 -0.542791 2 F pz 2 0.537220 1 B s - 5 0.509294 1 B pz 15 0.506116 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455773D+00 - MO Center= 2.2D-17, -1.0D-15, -2.1D-01, r^2= 1.2D+00 + 21 2.142739 2 F s 17 -1.189906 2 F s + 24 1.126227 2 F pz 25 -0.584169 2 F dxx + 28 -0.584169 2 F dyy 30 -0.583109 2 F dzz + 20 -0.542791 2 F pz 2 0.537195 1 B s + 5 0.509274 1 B pz 15 0.506115 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455768D+00 + MO Center= 7.0D-15, 1.5D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.012388 1 B dxz 18 -0.717777 2 F px - 22 0.634322 2 F px 27 -0.234274 2 F dxz - 14 -0.165658 1 B dyz - - Vector 17 Occ=0.000000D+00 E= 1.455773D+00 - MO Center= -2.8D-15, 7.7D-16, -2.1D-01, r^2= 1.2D+00 + 14 0.931801 1 B dyz 19 -0.660620 2 F py + 23 0.583806 2 F py 12 0.429133 1 B dxz + 18 -0.304243 2 F px 22 0.268867 2 F px + 29 -0.215630 2 F dyz 4 -0.108056 1 B py + 27 -0.099307 2 F dxz 8 -0.080042 1 B py + + Vector 17 Occ=0.000000D+00 E= 1.455768D+00 + MO Center= 6.4D-15, 2.7D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.012388 1 B dyz 19 -0.717777 2 F py - 23 0.634322 2 F py 29 -0.234274 2 F dyz - 12 0.165658 1 B dxz - + 12 0.931801 1 B dxz 18 -0.660620 2 F px + 22 0.583806 2 F px 14 -0.429133 1 B dyz + 19 0.304243 2 F py 23 -0.268867 2 F py + 27 -0.215630 2 F dxz 3 -0.108056 1 B px + 29 0.099307 2 F dyz 7 -0.080042 1 B px + + Vector 18 Occ=0.000000D+00 E= 1.466463D+00 + MO Center= -5.5D-15, 5.0D-16, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.801235 1 B dxx 13 -0.801235 1 B dyy + 11 0.386282 1 B dxy 25 0.182078 2 F dxx + 28 -0.182078 2 F dyy 26 0.087781 2 F dxy + + Vector 19 Occ=0.000000D+00 E= 1.466463D+00 + MO Center= -6.4D-15, -1.2D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.602470 1 B dxy 26 0.364155 2 F dxy + 10 -0.193141 1 B dxx 13 0.193141 1 B dyy + 25 -0.043891 2 F dxx 28 0.043891 2 F dyy + + Vector 20 Occ=0.000000D+00 E= 1.611940D+00 + MO Center= 7.4D-16, 2.5D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.856896 1 B dxz 22 -0.762842 2 F px + 14 -0.683928 1 B dyz 23 0.608859 2 F py + 18 0.469592 2 F px 27 -0.446659 2 F dxz + 19 -0.374803 2 F py 29 0.356499 2 F dyz + 7 0.247768 1 B px 8 -0.197755 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.611940D+00 + MO Center= -5.3D-16, 1.2D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.856896 1 B dyz 23 -0.762842 2 F py + 12 0.683928 1 B dxz 22 -0.608859 2 F px + 19 0.469592 2 F py 29 -0.446659 2 F dyz + 18 0.374803 2 F px 27 -0.356499 2 F dxz + 8 0.247768 1 B py 7 0.197755 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.878395D+00 + MO Center= 3.9D-16, -8.0D-17, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.578406 2 F s 17 -1.896447 2 F s + 30 -1.164467 2 F dzz 6 -1.120116 1 B s + 24 -1.047060 2 F pz 9 -0.883912 1 B pz + 25 -0.515087 2 F dxx 28 -0.515087 2 F dyy + 5 -0.371461 1 B pz 15 -0.301939 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.103773D+00 + MO Center= -2.3D-18, 2.6D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956378 1 B dzz 20 0.684358 2 F pz + 10 -0.660015 1 B dxx 13 -0.660015 1 B dyy + 21 -0.514097 2 F s 6 0.347941 1 B s + 9 0.307502 1 B pz 2 0.253224 1 B s + 5 0.216263 1 B pz 24 -0.197562 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139197D+00 + MO Center= -3.1D-15, -7.5D-15, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.036872 2 F dxy 25 0.675482 2 F dxx + 28 -0.675482 2 F dyy 11 -0.346240 1 B dxy + 10 -0.225562 1 B dxx 13 0.225562 1 B dyy + + Vector 25 Occ=0.000000D+00 E= 2.139197D+00 + MO Center= -8.0D-16, -7.6D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.350964 2 F dxy 25 -0.518436 2 F dxx + 28 0.518436 2 F dyy 11 -0.451124 1 B dxy + 10 0.173120 1 B dxx 13 -0.173120 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.626514D+00 + MO Center= -5.8D-17, -6.9D-18, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.768158 2 F dyz 14 1.342200 1 B dyz + 27 -0.644695 2 F dxz 23 -0.508754 2 F py + 12 -0.489385 1 B dxz 4 0.315074 1 B py + 22 0.185499 2 F px 19 0.159574 2 F py + 3 -0.114880 1 B px 8 0.109926 1 B py + + Vector 27 Occ=0.000000D+00 E= 2.626514D+00 + MO Center= 2.0D-15, 7.6D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.768158 2 F dxz 12 1.342200 1 B dxz + 29 0.644695 2 F dyz 22 -0.508754 2 F px + 14 0.489385 1 B dyz 3 0.315074 1 B px + 23 -0.185499 2 F py 18 0.159574 2 F px + 4 0.114880 1 B py 7 0.109926 1 B px + + Vector 28 Occ=0.000000D+00 E= 3.495915D+00 + MO Center= 9.6D-18, 9.9D-18, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.697310 2 F s 24 -2.052020 2 F pz + 5 -1.954849 1 B pz 30 1.503203 2 F dzz + 2 -1.293375 1 B s 15 -1.289941 1 B dzz + 17 -1.074889 2 F s 25 -0.603262 2 F dxx + 28 -0.603262 2 F dyy 6 -0.229557 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668388D+00 + MO Center= -6.5D-18, 2.2D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.200731 1 B s 15 -2.318689 1 B dzz + 10 -1.985428 1 B dxx 13 -1.985428 1 B dyy + 1 -0.464715 1 B s 6 0.269895 1 B s + 5 -0.248567 1 B pz 24 -0.237443 2 F pz + 20 -0.163259 2 F pz 30 0.152583 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445272D+00 + MO Center= -3.8D-18, -6.3D-18, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.609558 2 F s 25 -2.838716 2 F dxx + 28 -2.838716 2 F dyy 30 -2.193043 2 F dzz + 17 -1.982140 2 F s 24 -1.153929 2 F pz + 6 -0.983842 1 B s 9 -0.791918 1 B pz + 16 -0.672663 2 F s 5 -0.602993 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00728518 + x = 0.00000000 y = -0.00000000 z = 0.00728746 moments of inertia (a.u.) ------------------ - 43.157490636164 0.000000000000 0.000000000000 - 0.000000000000 43.157490636164 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.158085204151 0.000000000000 -0.000000000000 + 0.000000000000 43.158085204151 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - - 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 0.223232 -0.109031 -0.109031 0.441294 - - 2 2 0 0 -7.299173 -3.649586 -3.649586 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + + 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 0.223211 -0.109059 -0.109059 0.441329 + + 2 2 0 0 -7.299174 -3.649587 -3.649587 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299173 -3.649586 -3.649586 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428603 -15.172249 -15.172249 19.915895 - - - Parallel integral file used 4 records with 0 large values - + 2 0 2 0 -7.299174 -3.649587 -3.649587 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 0 2 -10.428599 -15.172385 -15.172385 19.916171 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -6815,81 +9256,99 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.1 - 2 6 0 0.46E-01 0.14E-01 0.2 - 3 9 0 0.19E-01 0.22E-02 0.1 - 4 12 0 0.53E-02 0.25E-03 0.2 - 5 15 0 0.13E-02 0.15E-04 0.1 - 6 18 2 0.23E-03 0.66E-06 0.2 - 7 19 3 0.37E-04 0.13E-07 0.1 + 1 3 0 0.62E-01 0.10+100 0.0 + 2 6 0 0.63E-02 0.23E-02 0.0 + 3 9 0 0.18E-02 0.42E-04 0.0 + 4 12 0 0.84E-03 0.23E-05 0.0 + 5 15 2 0.69E-03 0.24E-05 0.0 + 6 16 2 0.23E-03 0.37E-06 0.0 + 7 17 3 0.77E-04 0.21E-07 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100324650680 a.u. - + + Ground state a -124.100323786104 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247257610 a.u. 6.7282 eV + Root 1 singlet a 0.247256750 a.u. 6.7282 eV ---------------------------------------------------------------------------- - Transition Moments X -0.85204 Y 1.03137 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.90104 - Transition Moments YY 0.00000 YZ -2.30115 ZZ 0.00000 - Dipole Oscillator Strength 0.29501 - - Occ. 4 a --- Virt. 8 a -0.08212 - Occ. 7 a --- Virt. 8 a -0.98438 - Occ. 7 a --- Virt. 11 a 0.11105 - Occ. 7 a --- Virt. 12 a -0.08268 + Transition Moments X -1.32403 Y -0.19132 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 2.95417 + Transition Moments YY 0.00000 YZ 0.42686 ZZ -0.00000 + Dipole Oscillator Strength 0.2950043543 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034614 + Total Oscillator Strength 0.2950085329 + + Occ. 4 a --- Virt. 9 a 0.07080 + Occ. 7 a --- Virt. 8 a 0.49883 + Occ. 7 a --- Virt. 9 a 0.84864 + Occ. 7 a --- Virt. 11 a 0.13759 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247257610 a.u. 6.7282 eV + Root 2 singlet a 0.247256750 a.u. 6.7282 eV ---------------------------------------------------------------------------- - Transition Moments X 1.03137 Y 0.85204 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -2.30115 - Transition Moments YY 0.00000 YZ -1.90104 ZZ 0.00000 - Dipole Oscillator Strength 0.29501 - - Occ. 4 a --- Virt. 9 a -0.08212 - Occ. 7 a --- Virt. 9 a -0.98438 - Occ. 7 a --- Virt. 11 a -0.08268 - Occ. 7 a --- Virt. 12 a -0.11105 + Transition Moments X 0.19132 Y -1.32402 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.42686 + Transition Moments YY -0.00000 YZ 2.95416 ZZ 0.00000 + Dipole Oscillator Strength 0.2950006800 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034615 + Total Oscillator Strength 0.2950048587 + + Occ. 4 a --- Virt. 8 a 0.07082 + Occ. 7 a --- Virt. 8 a 0.84864 + Occ. 7 a --- Virt. 9 a -0.49883 + Occ. 7 a --- Virt. 12 a 0.13759 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439228318 a.u. 11.9520 eV + Root 3 singlet a 0.439227873 a.u. 11.9520 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -1.18517 - Transition Moments XX -0.70664 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.70664 YZ 0.00000 ZZ 5.25121 - Dipole Oscillator Strength 0.41130 - - Occ. 5 a --- Virt. 9 a 0.13455 - Occ. 6 a --- Virt. 8 a 0.13455 - Occ. 7 a --- Virt. 10 a 0.97752 - Occ. 7 a --- Virt. 14 a 0.06860 - + Transition Moments X -0.00000 Y 0.00000 Z -1.18524 + Transition Moments XX -0.70659 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.70659 YZ -0.00000 ZZ 5.25135 + Dipole Oscillator Strength 0.4113467511 + Electric Quadrupole 0.0000053391 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4113520903 + + Occ. 5 a --- Virt. 9 a 0.13319 + Occ. 6 a --- Virt. 8 a 0.13321 + Occ. 7 a --- Virt. 10 a 0.97753 + Occ. 7 a --- Virt. 14 a 0.06860 + Target root = 1 Target symmetry = none - Ground state energy = -124.100324650680 - Excitation energy = 0.247257610202 - Excited state energy = -123.853067040478 - - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet - + Ground state energy = -124.100323786104 + Excitation energy = 0.247256750092 + Excited state energy = -123.853067036012 + + stored tddft:energy -123.853067036012 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + + CI vectors are stored in /scratch/bf_cis.civecs_singlet + + NWChem TDDFT Gradient Module ---------------------------- - - - ./bf_cis.civecs_singlet + + + /scratch/bf_cis.civecs_singlet + + + CIS/6-31G* BF Optimization - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 32.4s wall: 45.0s - -TDDFT Energy Check( 1) = 0.24725761020213 + Singlet roots 1 + + Start at time cpu: 7.9s wall: 9.2s + + nroot: 1 +TDDFT Energy Check( 1) = 0.24725675009206 Iterative solution of linear equations @@ -6898,20 +9357,38 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 45.7 + Start time 9.3 iter nsub residual time ---- ------ -------- --------- - 1 1 2.85D-02 45.8 - 2 2 1.89D-02 46.0 - 3 3 5.59D-03 46.1 - 4 4 6.76D-04 46.3 - 5 5 6.63D-05 46.4 - Dipole Moment X 0.00000 Y 0.00000 Z -0.62855 - + 1 1 2.89D-02 9.3 + 2 2 1.89D-02 9.3 + 3 3 5.91D-03 9.4 + 4 4 6.76D-04 9.4 + 5 5 6.63D-05 9.4 + + 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 -0.187266 + + 2 2 0 0 -8.957100 + 2 1 1 0 -0.290333 + 2 1 0 1 0.000000 + 2 0 2 0 -6.989761 + 2 0 1 1 0.000000 + 2 0 0 2 -8.485752 + + No. of electrons (tr(P*S)): 0.1400000E+02 - + Root 1 @@ -6920,25 +9397,25 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 B 0.000000 0.000000 -1.568112 0.000000 0.000000 -0.000515 - 2 F 0.000000 0.000000 0.920206 0.000000 0.000000 0.000515 - - TDDFT Gradient time cpu: 2.1s wall: 2.3s + 1 B -0.000000 0.000000 -1.568121 0.000000 0.000000 -0.000521 + 2 F 0.000000 -0.000000 0.920215 -0.000000 -0.000000 0.000521 + + TDDFT Gradient time cpu: 0.3s wall: 0.3s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -123.85306704 5.7D-07 0.00051 0.00030 0.00000 0.00001 47.3 - ok ok ok +@ 7 -123.85306704 5.8D-07 0.00052 0.00030 0.00000 0.00001 9.5 + ok ok Restricting overall step due to uphill motion. alpha= 0.15 - + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -6950,7 +9427,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6965,20 +9442,20 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -6987,273 +9464,411 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 34.5 - Time prior to 1st pass: 34.5 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 9.5 + Time prior to 1st pass: 9.5 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003329479 -1.42D+02 4.44D-06 2.11D-08 34.5 - d= 0,ls=0.0,diis 2 -124.1003329503 -2.42D-09 1.12D-06 7.53D-10 34.5 + d= 0,ls=0.0,diis 1 -124.1003321286 -1.42D+02 4.47D-06 2.13D-08 9.5 + d= 0,ls=0.0,diis 2 -124.1003321310 -2.44D-09 1.12D-06 7.60D-10 9.6 - Total DFT energy = -124.100332950349 - One electron energy = -207.645963994139 - Coulomb energy = 79.378211558558 - Exchange-Corr. energy = -13.918279412669 - Nuclear repulsion energy = 18.085698897901 + Total DFT energy = -124.100332130996 + One electron energy = -207.645753856900 + Coulomb energy = 79.378116937990 + Exchange-Corr. energy = -13.918275882508 + Nuclear repulsion energy = 18.085580670423 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636062D+01 - MO Center= 1.3D-20, 1.7D-18, 4.9D-01, r^2= 1.2D-02 + MO Center= 8.7D-20, 1.8D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.704057D+00 - MO Center= -2.9D-18, -4.4D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.704059D+00 + MO Center= 2.9D-18, 7.1D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659408D+00 - MO Center= -6.7D-17, -5.3D-18, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659404D+00 + MO Center= 1.7D-15, 8.3D-15, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537231 2 F s 21 0.395132 2 F s - 16 -0.224190 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.176295D-01 - MO Center= -6.2D-17, -1.4D-17, 4.3D-01, r^2= 5.6D-01 + 17 0.537231 2 F s 21 0.395136 2 F s + 16 -0.224190 2 F s 5 0.099002 1 B pz + 2 0.071927 1 B s 20 -0.069848 2 F pz + 1 -0.056840 1 B s 30 0.042936 2 F dzz + 15 0.033589 1 B dzz 25 0.028418 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.176257D-01 + MO Center= 2.6D-16, -1.4D-16, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585189 2 F pz 24 0.345935 2 F pz - 21 0.240956 2 F s 2 -0.195532 1 B s - 5 -0.189932 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.107960D-01 - MO Center= -3.2D-17, -1.0D-17, 4.1D-01, r^2= 5.2D-01 + 20 0.585188 2 F pz 24 0.345937 2 F pz + 21 0.240952 2 F s 2 -0.195533 1 B s + 5 -0.189930 1 B pz 17 0.113478 2 F s + 1 0.110224 1 B s 6 -0.073192 1 B s + 16 -0.054692 2 F s 15 -0.048339 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.107927D-01 + MO Center= -2.5D-15, -8.0D-15, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.629213 2 F py 23 0.447814 2 F py - - Vector 6 Occ=2.000000D+00 E=-7.107960D-01 - MO Center= 1.5D-16, -9.4D-17, 4.1D-01, r^2= 5.2D-01 + 19 0.621120 2 F py 23 0.442055 2 F py + 18 0.135380 2 F px 4 0.107604 1 B py + 22 0.096351 2 F px 14 0.052150 1 B dyz + 8 0.051391 1 B py 29 -0.047797 2 F dyz + + Vector 6 Occ=2.000000D+00 E=-7.107927D-01 + MO Center= -3.3D-19, 1.6D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.629213 2 F px 22 0.447814 2 F px - - Vector 7 Occ=2.000000D+00 E=-3.997400D-01 - MO Center= -3.3D-18, 3.3D-17, -1.2D+00, r^2= 1.2D+00 + 18 0.621120 2 F px 22 0.442055 2 F px + 19 -0.135380 2 F py 3 0.107604 1 B px + 23 -0.096351 2 F py 12 0.052150 1 B dxz + 7 0.051391 1 B px 27 -0.047797 2 F dxz + + Vector 7 Occ=2.000000D+00 E=-3.997411D-01 + MO Center= -1.3D-17, -1.1D-15, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688312 1 B s 5 -0.301451 1 B pz - 2 0.287025 1 B s 1 -0.185453 1 B s - 20 0.163068 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.219372D-01 - MO Center= -8.1D-17, 2.0D-17, -8.4D-01, r^2= 2.0D+00 + 6 0.688310 1 B s 5 -0.301450 1 B pz + 2 0.287026 1 B s 1 -0.185453 1 B s + 20 0.163070 2 F pz 9 -0.141865 1 B pz + 24 0.122577 2 F pz 21 -0.094116 2 F s + 17 -0.047913 2 F s 15 -0.027452 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.219356D-01 + MO Center= -1.5D-16, -3.4D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.710647 1 B px 3 0.374218 1 B px - 22 -0.249336 2 F px 8 -0.241306 1 B py - 18 -0.197952 2 F px - - Vector 9 Occ=0.000000D+00 E= 1.219372D-01 - MO Center= 4.4D-17, 1.8D-17, -8.4D-01, r^2= 2.0D+00 + 8 0.729613 1 B py 4 0.384208 1 B py + 23 -0.255988 2 F py 19 -0.203234 2 F py + 7 0.175809 1 B px 3 0.092580 1 B px + 22 -0.061683 2 F px 18 -0.048972 2 F px + + Vector 9 Occ=0.000000D+00 E= 1.219356D-01 + MO Center= -5.0D-16, 5.7D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.710647 1 B py 4 0.374218 1 B py - 23 -0.249336 2 F py 7 0.241306 1 B px - 19 -0.197952 2 F py - - Vector 10 Occ=0.000000D+00 E= 2.949225D-01 - MO Center= 4.2D-17, -9.8D-18, -6.0D-01, r^2= 3.1D+00 + 7 0.729613 1 B px 3 0.384208 1 B px + 22 -0.255988 2 F px 18 -0.203234 2 F px + 8 -0.175809 1 B py 4 -0.092580 1 B py + 23 0.061683 2 F py 19 0.048972 2 F py + + Vector 10 Occ=0.000000D+00 E= 2.949216D-01 + MO Center= 1.1D-15, 5.0D-16, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337646 2 F s 9 1.309842 1 B pz - 6 1.005659 1 B s 24 0.341122 2 F pz - 5 0.173042 1 B pz 2 -0.157665 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.135988D-01 - MO Center= -4.3D-16, -1.6D-15, -8.2D-01, r^2= 2.1D+00 + 21 -1.337635 2 F s 9 1.309837 1 B pz + 6 1.005650 1 B s 24 0.341126 2 F pz + 5 0.173045 1 B pz 2 -0.157663 1 B s + 20 0.113614 2 F pz 16 0.097131 2 F s + 25 0.097469 2 F dxx 28 0.097469 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.135984D-01 + MO Center= -2.7D-14, 1.1D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.167637 1 B py 8 -1.060070 1 B py - 3 0.242789 1 B px 7 -0.220422 1 B px - - Vector 12 Occ=0.000000D+00 E= 6.135988D-01 - MO Center= -3.4D-15, 7.7D-16, -8.2D-01, r^2= 2.1D+00 + 3 1.111470 1 B px 7 -1.009080 1 B px + 4 -0.432384 1 B py 8 0.392552 1 B py + 27 -0.094959 2 F dxz 22 0.037068 2 F px + 29 0.036941 2 F dyz 12 0.036750 1 B dxz + 18 -0.029253 2 F px + + Vector 12 Occ=0.000000D+00 E= 6.135984D-01 + MO Center= 2.1D-14, 5.3D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.167637 1 B px 7 -1.060070 1 B px - 4 -0.242789 1 B py 8 0.220422 1 B py - - Vector 13 Occ=0.000000D+00 E= 6.198221D-01 - MO Center= 3.7D-15, 9.0D-16, -1.4D+00, r^2= 2.1D+00 + 4 1.111470 1 B py 8 -1.009080 1 B py + 3 0.432384 1 B px 7 -0.392552 1 B px + 29 -0.094959 2 F dyz 23 0.037068 2 F py + 27 -0.036941 2 F dxz 14 0.036750 1 B dyz + 19 -0.029253 2 F py + + Vector 13 Occ=0.000000D+00 E= 6.198210D-01 + MO Center= 6.4D-15, -6.4D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.661018 1 B s 2 -1.480838 1 B s - 5 0.521315 1 B pz 9 -0.441612 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.033974D-01 - MO Center= 3.8D-17, -7.3D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.661022 1 B s 2 -1.480843 1 B s + 5 0.521309 1 B pz 9 -0.441607 1 B pz + 21 -0.135885 2 F s 10 -0.103103 1 B dxx + 13 -0.103103 1 B dyy 20 -0.064605 2 F pz + 15 -0.062704 1 B dzz 1 0.040638 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.033884D-01 + MO Center= -1.3D-16, -1.9D-17, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.078983 1 B pz 2 0.781445 1 B s - 9 -0.783331 1 B pz 6 -0.574088 1 B s - 20 0.398694 2 F pz 21 0.332664 2 F s - 15 -0.225819 1 B dzz 17 -0.224100 2 F s - 24 0.200831 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324307D+00 - MO Center= -1.7D-16, 2.5D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.078989 1 B pz 2 0.781441 1 B s + 9 -0.783342 1 B pz 6 -0.574089 1 B s + 20 0.398691 2 F pz 21 0.332674 2 F s + 15 -0.225812 1 B dzz 17 -0.224099 2 F s + 24 0.200831 2 F pz 10 0.109106 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324308D+00 + MO Center= -8.5D-17, 2.7D-16, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.142236 2 F s 17 -1.189754 2 F s - 24 1.126473 2 F pz 25 -0.584109 2 F dxx - 28 -0.584109 2 F dyy 30 -0.583051 2 F dzz - 20 -0.542792 2 F pz 2 0.537456 1 B s - 5 0.509477 1 B pz 15 0.506131 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455821D+00 - MO Center= 1.8D-16, 1.2D-15, -2.1D-01, r^2= 1.2D+00 + 21 2.142282 2 F s 17 -1.189768 2 F s + 24 1.126450 2 F pz 25 -0.584114 2 F dxx + 28 -0.584114 2 F dyy 30 -0.583056 2 F dzz + 20 -0.542792 2 F pz 2 0.537432 1 B s + 5 0.509458 1 B pz 15 0.506130 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455817D+00 + MO Center= -1.2D-14, -2.5D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.980279 1 B dxz 18 -0.695214 2 F px - 22 0.614424 2 F px 14 -0.301835 1 B dyz - 27 -0.226800 2 F dxz 19 0.214061 2 F py - 23 -0.189185 2 F py - - Vector 17 Occ=0.000000D+00 E= 1.455821D+00 - MO Center= -4.0D-15, -1.5D-15, -2.1D-01, r^2= 1.2D+00 + 14 1.001221 1 B dyz 19 -0.710043 2 F py + 23 0.627524 2 F py 29 -0.231650 2 F dyz + 12 0.222811 1 B dxz 18 -0.158012 2 F px + 22 0.139649 2 F px 4 -0.116122 1 B py + 8 -0.086062 1 B py 27 -0.051551 2 F dxz + + Vector 17 Occ=0.000000D+00 E= 1.455817D+00 + MO Center= -1.3D-15, 2.0D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.980279 1 B dyz 19 -0.695214 2 F py - 23 0.614424 2 F py 12 0.301835 1 B dxz - 29 -0.226800 2 F dyz 18 -0.214061 2 F px - 22 0.189185 2 F px - + 12 1.001221 1 B dxz 18 -0.710043 2 F px + 22 0.627524 2 F px 27 -0.231650 2 F dxz + 14 -0.222811 1 B dyz 19 0.158012 2 F py + 23 -0.139649 2 F py 3 -0.116122 1 B px + 7 -0.086062 1 B px 29 0.051551 2 F dyz + + Vector 18 Occ=0.000000D+00 E= 1.466463D+00 + MO Center= -2.7D-15, -3.1D-16, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.242213 1 B dxy 10 0.541740 1 B dxx + 13 -0.541740 1 B dyy 26 0.282338 2 F dxy + 25 0.123130 2 F dxx 28 -0.123130 2 F dyy + + Vector 19 Occ=0.000000D+00 E= 1.466463D+00 + MO Center= 1.4D-14, 2.1D-14, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083480 1 B dxy 10 -0.621106 1 B dxx + 13 0.621106 1 B dyy 26 0.246260 2 F dxy + 25 -0.141169 2 F dxx 28 0.141169 2 F dyy + + Vector 20 Occ=0.000000D+00 E= 1.611934D+00 + MO Center= 3.8D-17, 2.8D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.076225 1 B dyz 23 -0.957902 2 F py + 19 0.589580 2 F py 29 -0.560899 2 F dyz + 8 0.311162 1 B py 12 0.210096 1 B dxz + 22 -0.186997 2 F px 18 0.115095 2 F px + 27 -0.109496 2 F dxz 4 -0.091893 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.611934D+00 + MO Center= -8.0D-16, 2.2D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.076225 1 B dxz 22 -0.957902 2 F px + 18 0.589580 2 F px 27 -0.560899 2 F dxz + 7 0.311162 1 B px 14 -0.210096 1 B dyz + 23 0.186997 2 F py 19 -0.115095 2 F py + 29 0.109496 2 F dyz 3 -0.091893 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.878392D+00 + MO Center= -7.0D-17, -2.9D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.578815 2 F s 17 -1.896545 2 F s + 30 -1.164480 2 F dzz 6 -1.120206 1 B s + 24 -1.046981 2 F pz 9 -0.883993 1 B pz + 25 -0.515125 2 F dxx 28 -0.515125 2 F dyy + 5 -0.371519 1 B pz 15 -0.301983 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.103909D+00 + MO Center= 1.3D-18, -3.1D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956392 1 B dzz 20 0.684445 2 F pz + 10 -0.660039 1 B dxx 13 -0.660039 1 B dyy + 21 -0.513486 2 F s 6 0.347780 1 B s + 9 0.307363 1 B pz 2 0.253371 1 B s + 5 0.216391 1 B pz 24 -0.197637 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139206D+00 + MO Center= 6.7D-16, -4.6D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.842672 2 F dxx 28 -0.842672 2 F dyy + 10 -0.281448 1 B dxx 13 0.281448 1 B dyy + 26 0.244547 2 F dxy 11 -0.081677 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139206D+00 + MO Center= 3.6D-15, 1.1D-15, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.685343 2 F dxy 11 -0.562896 1 B dxy + 25 -0.122274 2 F dxx 28 0.122274 2 F dyy + 10 0.040839 1 B dxx 13 -0.040839 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.626600D+00 + MO Center= -6.3D-16, -6.7D-17, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.800580 2 F dyz 14 1.366877 1 B dyz + 27 0.548033 2 F dxz 23 -0.518139 2 F py + 12 0.416030 1 B dxz 4 0.320939 1 B py + 19 0.162472 2 F py 22 -0.157703 2 F px + 8 0.111929 1 B py 3 0.097683 1 B px + + Vector 27 Occ=0.000000D+00 E= 2.626600D+00 + MO Center= 3.6D-16, -4.1D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.800580 2 F dxz 12 1.366877 1 B dxz + 29 -0.548033 2 F dyz 22 -0.518139 2 F px + 14 -0.416030 1 B dyz 3 0.320939 1 B px + 18 0.162472 2 F px 23 0.157703 2 F py + 7 0.111929 1 B px 4 -0.097683 1 B py + + Vector 28 Occ=0.000000D+00 E= 3.496083D+00 + MO Center= -1.3D-17, -1.7D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.697440 2 F s 24 -2.052457 2 F pz + 5 -1.955399 1 B pz 30 1.503515 2 F dzz + 2 -1.291893 1 B s 15 -1.291122 1 B dzz + 17 -1.074744 2 F s 25 -0.603134 2 F dxx + 28 -0.603134 2 F dyy 6 -0.229312 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668415D+00 + MO Center= -1.2D-18, -1.0D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.201375 1 B s 15 -2.318033 1 B dzz + 10 -1.985520 1 B dxx 13 -1.985520 1 B dyy + 1 -0.464640 1 B s 6 0.269989 1 B s + 5 -0.247568 1 B pz 24 -0.236366 2 F pz + 20 -0.163340 2 F pz 30 0.151695 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445367D+00 + MO Center= 1.2D-18, 2.7D-17, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.610179 2 F s 25 -2.838824 2 F dxx + 28 -2.838824 2 F dyy 30 -2.193061 2 F dzz + 17 -1.982321 2 F s 24 -1.154091 2 F pz + 6 -0.983918 1 B s 9 -0.791978 1 B pz + 16 -0.672683 2 F s 5 -0.603113 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00726326 + x = 0.00000000 y = -0.00000000 z = 0.00726542 moments of inertia (a.u.) ------------------ - 43.151779425244 0.000000000000 0.000000000000 - 0.000000000000 43.151779425244 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.152343603175 0.000000000000 -0.000000000000 + 0.000000000000 43.152343603175 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + 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 0.223426 -0.108770 -0.108770 0.440965 - - 2 2 0 0 -7.299164 -3.649582 -3.649582 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 0 1 0.223406 -0.108796 -0.108796 0.440998 + + 2 2 0 0 -7.299165 -3.649582 -3.649582 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299164 -3.649582 -3.649582 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428628 -15.170934 -15.170934 19.913240 - - - Parallel integral file used 4 records with 0 large values - + 2 0 2 0 -7.299165 -3.649582 -3.649582 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 0 2 -10.428625 -15.171064 -15.171064 19.913503 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -7268,106 +9883,124 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.46E-01 0.14E-01 0.2 - 3 9 0 0.19E-01 0.22E-02 0.2 - 4 12 0 0.52E-02 0.25E-03 0.2 - 5 15 0 0.13E-02 0.15E-04 0.1 - 6 18 2 0.23E-03 0.66E-06 0.2 - 7 19 3 0.37E-04 0.13E-07 0.1 + 1 3 0 0.90E-01 0.10+100 0.0 + 2 6 0 0.41E-01 0.75E-02 0.0 + 3 9 0 0.20E-01 0.22E-02 0.0 + 4 12 0 0.10E-01 0.65E-03 0.0 + 5 15 1 0.12E-01 0.22E-03 0.0 + 6 17 2 0.37E-02 0.65E-04 0.0 + 7 18 2 0.11E-02 0.41E-05 0.0 + 8 19 2 0.15E-03 0.15E-06 0.0 + 9 20 3 0.48E-04 0.49E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100332950349 a.u. - + + Ground state a -124.100332130996 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247266717 a.u. 6.7285 eV + Root 1 singlet a 0.247265906 a.u. 6.7285 eV ---------------------------------------------------------------------------- - Transition Moments X -0.17656 Y 1.32612 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.39392 - Transition Moments YY 0.00000 YZ -2.95869 ZZ 0.00000 - Dipole Oscillator Strength 0.29503 - - Occ. 4 a --- Virt. 9 a -0.07359 - Occ. 7 a --- Virt. 8 a 0.43675 - Occ. 7 a --- Virt. 9 a -0.88219 - Occ. 7 a --- Virt. 11 a -0.13065 + Transition Moments X -0.37001 Y 1.28563 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.82553 + Transition Moments YY -0.00000 YZ -2.86837 ZZ 0.00000 + Dipole Oscillator Strength 0.2950290425 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034614 + Total Oscillator Strength 0.2950332211 + + Occ. 4 a --- Virt. 8 a -0.07140 + Occ. 7 a --- Virt. 8 a -0.85588 + Occ. 7 a --- Virt. 9 a 0.48629 + Occ. 7 a --- Virt. 11 a 0.08393 + Occ. 7 a --- Virt. 12 a -0.11011 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247266717 a.u. 6.7285 eV + Root 2 singlet a 0.247265906 a.u. 6.7285 eV ---------------------------------------------------------------------------- - Transition Moments X 1.32612 Y 0.17656 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -2.95869 - Transition Moments YY 0.00000 YZ -0.39392 ZZ 0.00000 - Dipole Oscillator Strength 0.29503 - - Occ. 4 a --- Virt. 8 a -0.07359 - Occ. 7 a --- Virt. 8 a -0.88219 - Occ. 7 a --- Virt. 9 a -0.43675 - Occ. 7 a --- Virt. 12 a -0.13065 + Transition Moments X -1.28563 Y -0.37001 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 2.86839 + Transition Moments YY -0.00000 YZ 0.82553 ZZ 0.00000 + Dipole Oscillator Strength 0.2950316406 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034615 + Total Oscillator Strength 0.2950358193 + + Occ. 4 a --- Virt. 9 a 0.07138 + Occ. 7 a --- Virt. 8 a 0.48629 + Occ. 7 a --- Virt. 9 a 0.85588 + Occ. 7 a --- Virt. 11 a 0.11012 + Occ. 7 a --- Virt. 12 a 0.08393 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439233509 a.u. 11.9522 eV + Root 3 singlet a 0.439233091 a.u. 11.9521 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -1.18517 - Transition Moments XX -0.70669 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.70669 YZ 0.00000 ZZ 5.25110 - Dipole Oscillator Strength 0.41131 - - Occ. 5 a --- Virt. 9 a 0.13345 - Occ. 6 a --- Virt. 8 a 0.13345 - Occ. 7 a --- Virt. 10 a 0.97753 - Occ. 7 a --- Virt. 14 a 0.06857 - + Transition Moments X 0.00000 Y -0.00000 Z -1.18516 + Transition Moments XX -0.70669 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.70668 YZ 0.00000 ZZ 5.25113 + Dipole Oscillator Strength 0.4113018812 + Electric Quadrupole 0.0000053391 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4113072203 + + Occ. 5 a --- Virt. 8 a 0.13573 + Occ. 6 a --- Virt. 9 a 0.13573 + Occ. 7 a --- Virt. 10 a 0.97753 + Occ. 7 a --- Virt. 14 a 0.06857 + Target root = 1 Target symmetry = none - Ground state energy = -124.100332950349 - Excitation energy = 0.247266716674 - Excited state energy = -123.853066233675 + Ground state energy = -124.100332130996 + Excitation energy = 0.247265905872 + Excited state energy = -123.853066225123 + + stored tddft:energy -123.853066225123 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet + CI vectors are stored in /scratch/bf_cis.civecs_singlet Line search: - step= 0.15 grad=-5.7D-07 hess= 4.0D-05 energy= -123.853066 mode=bracket + step= 0.15 grad=-5.8D-07 hess= 4.0D-05 energy= -123.853066 mode=bracket new step= 0.01 predicted energy= -123.853067 -------- Step 8 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 B 5.0000 0.00000000 0.00000000 -0.82980725 - 2 F 9.0000 0.00000000 0.00000000 0.48695011 - + 1 B 5.0000 -0.00000000 0.00000000 -0.82981175 + 2 F 9.0000 0.00000000 -0.00000000 0.48695461 + Atomic Mass ----------- - + B 11.009310 F 18.998400 + - - Effective nuclear repulsion energy (a.u.) 18.0845590823 + Effective nuclear repulsion energy (a.u.) 18.0844354576 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4412788207 - - + 0.0000000000 -0.0000000000 0.4413128407 + + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -7379,7 +10012,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7394,20 +10027,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -7416,269 +10049,413 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 35.7 - Time prior to 1st pass: 35.7 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 10.0 + Time prior to 1st pass: 10.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003250435 -1.42D+02 4.35D-06 2.13D-08 35.7 - d= 0,ls=0.0,diis 2 -124.1003250459 -2.38D-09 1.10D-06 1.06D-09 35.7 + d= 0,ls=0.0,diis 1 -124.1003241855 -1.42D+02 4.37D-06 2.15D-08 10.0 + d= 0,ls=0.0,diis 2 -124.1003241879 -2.41D-09 1.10D-06 1.07D-09 10.0 - Total DFT energy = -124.100325045891 - One electron energy = -207.643831984286 - Coulomb energy = 79.377177284596 - Exchange-Corr. energy = -13.918229428458 - Nuclear repulsion energy = 18.084559082257 + Total DFT energy = -124.100324187894 + One electron energy = -207.643611768561 + Coulomb energy = 79.377077787622 + Exchange-Corr. energy = -13.918225664570 + Nuclear repulsion energy = 18.084435457615 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-2.636062D+01 - MO Center= 2.1D-19, 3.6D-19, 4.9D-01, r^2= 1.2D-02 + + Vector 1 Occ=2.000000D+00 E=-2.636061D+01 + MO Center= -2.2D-19, 4.9D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.704081D+00 - MO Center= -1.4D-18, -2.6D-19, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.704083D+00 + MO Center= -2.3D-18, -1.5D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659373D+00 - MO Center= 2.7D-17, -4.5D-18, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659369D+00 + MO Center= 2.8D-16, -4.1D-16, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537230 2 F s 21 0.395167 2 F s - 16 -0.224191 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.176017D-01 - MO Center= 5.6D-17, -2.5D-19, 4.3D-01, r^2= 5.6D-01 + 17 0.537229 2 F s 21 0.395171 2 F s + 16 -0.224192 2 F s 5 0.098980 1 B pz + 2 0.071913 1 B s 20 -0.069834 2 F pz + 1 -0.056829 1 B s 30 0.042934 2 F dzz + 15 0.033581 1 B dzz 25 0.028415 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.175978D-01 + MO Center= 3.1D-17, 2.3D-16, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585178 2 F pz 24 0.345953 2 F pz - 21 0.240920 2 F s 2 -0.195533 1 B s - 5 -0.189911 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.107722D-01 - MO Center= -3.3D-17, -8.0D-17, 4.1D-01, r^2= 5.2D-01 + 20 0.585177 2 F pz 24 0.345955 2 F pz + 21 0.240917 2 F s 2 -0.195534 1 B s + 5 -0.189909 1 B pz 17 0.113471 2 F s + 1 0.110223 1 B s 6 -0.073211 1 B s + 16 -0.054688 2 F s 15 -0.048332 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.107688D-01 + MO Center= -5.6D-17, -3.9D-17, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.576436 2 F py 23 0.410258 2 F py - 18 -0.268032 2 F px 22 -0.190763 2 F px - - Vector 6 Occ=2.000000D+00 E=-7.107722D-01 - MO Center= -1.1D-16, -1.4D-16, 4.1D-01, r^2= 5.2D-01 + 19 0.562586 2 F py 23 0.400402 2 F py + 18 0.296001 2 F px 22 0.210669 2 F px + 4 0.097452 1 B py 3 0.051274 1 B px + 14 0.047231 1 B dyz 8 0.046553 1 B py + 29 -0.043289 2 F dyz + + Vector 6 Occ=2.000000D+00 E=-7.107688D-01 + MO Center= -3.0D-16, 2.3D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.576436 2 F px 22 0.410258 2 F px - 19 0.268032 2 F py 23 0.190763 2 F py - - Vector 7 Occ=2.000000D+00 E=-3.997522D-01 - MO Center= 1.9D-17, -1.6D-17, -1.2D+00, r^2= 1.2D+00 + 18 0.562586 2 F px 22 0.400402 2 F px + 19 -0.296001 2 F py 23 -0.210669 2 F py + 3 0.097452 1 B px 4 -0.051274 1 B py + 12 0.047231 1 B dxz 7 0.046553 1 B px + 27 -0.043289 2 F dxz + + Vector 7 Occ=2.000000D+00 E=-3.997534D-01 + MO Center= 1.3D-16, 5.4D-17, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688298 1 B s 5 -0.301440 1 B pz - 2 0.287038 1 B s 1 -0.185455 1 B s - 20 0.163087 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.219194D-01 - MO Center= 3.3D-17, 3.3D-17, -8.4D-01, r^2= 2.0D+00 + 6 0.688296 1 B s 5 -0.301439 1 B pz + 2 0.287040 1 B s 1 -0.185456 1 B s + 20 0.163090 2 F pz 9 -0.141866 1 B pz + 24 0.122599 2 F pz 21 -0.094108 2 F s + 17 -0.047909 2 F s 15 -0.027451 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.219177D-01 + MO Center= -1.4D-16, -1.5D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.708161 1 B py 4 0.372940 1 B py - 7 0.248420 1 B px 23 -0.248448 2 F py - 19 -0.197255 2 F py - - Vector 9 Occ=0.000000D+00 E= 1.219194D-01 - MO Center= 1.1D-17, 4.6D-17, -8.4D-01, r^2= 2.0D+00 + 7 0.667739 1 B px 3 0.351655 1 B px + 8 -0.342528 1 B py 22 -0.234264 2 F px + 18 -0.185995 2 F px 4 -0.180388 1 B py + 23 0.120170 2 F py 19 0.095409 2 F py + + Vector 9 Occ=0.000000D+00 E= 1.219177D-01 + MO Center= -7.6D-16, -1.5D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.708161 1 B px 3 0.372940 1 B px - 8 -0.248420 1 B py 22 -0.248448 2 F px - 18 -0.197255 2 F px - - Vector 10 Occ=0.000000D+00 E= 2.949121D-01 - MO Center= -2.3D-17, -2.5D-18, -6.0D-01, r^2= 3.1D+00 + 8 0.667739 1 B py 4 0.351655 1 B py + 7 0.342528 1 B px 23 -0.234264 2 F py + 19 -0.185995 2 F py 3 0.180388 1 B px + 22 -0.120170 2 F px 18 -0.095409 2 F px + + Vector 10 Occ=0.000000D+00 E= 2.949111D-01 + MO Center= 3.3D-16, 1.1D-15, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337532 2 F s 9 1.309789 1 B pz - 6 1.005571 1 B s 24 0.341161 2 F pz - 5 0.173074 1 B pz 2 -0.157644 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.135924D-01 - MO Center= -5.3D-15, -3.5D-16, -8.2D-01, r^2= 2.1D+00 + 21 -1.337520 2 F s 9 1.309784 1 B pz + 6 1.005561 1 B s 24 0.341166 2 F pz + 5 0.173077 1 B pz 2 -0.157642 1 B s + 20 0.113654 2 F pz 16 0.097128 2 F s + 25 0.097460 2 F dxx 28 0.097460 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.135919D-01 + MO Center= 1.7D-14, -9.1D-15, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.190899 1 B px 7 -1.081209 1 B px - - Vector 12 Occ=0.000000D+00 E= 6.135924D-01 - MO Center= 7.8D-17, -2.6D-15, -8.2D-01, r^2= 2.1D+00 + 3 1.058951 1 B px 7 -0.961416 1 B px + 4 -0.548585 1 B py 8 0.498057 1 B py + 27 -0.090461 2 F dxz 29 0.046863 2 F dyz + 22 0.035338 2 F px 12 0.035023 1 B dxz + 18 -0.027858 2 F px + + Vector 12 Occ=0.000000D+00 E= 6.135919D-01 + MO Center= 5.8D-15, 1.1D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.190899 1 B py 8 -1.081209 1 B py - - Vector 13 Occ=0.000000D+00 E= 6.198119D-01 - MO Center= 5.3D-15, 2.8D-15, -1.4D+00, r^2= 2.1D+00 + 4 1.058951 1 B py 8 -0.961416 1 B py + 3 0.548585 1 B px 7 -0.498057 1 B px + 29 -0.090461 2 F dyz 27 -0.046863 2 F dxz + 23 0.035338 2 F py 14 0.035023 1 B dyz + 19 -0.027858 2 F py + + Vector 13 Occ=0.000000D+00 E= 6.198108D-01 + MO Center= -2.3D-14, -1.1D-15, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.661059 1 B s 2 -1.480892 1 B s - 5 0.521254 1 B pz 9 -0.441559 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.033060D-01 - MO Center= -1.3D-16, 5.3D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.661064 1 B s 2 -1.480898 1 B s + 5 0.521247 1 B pz 9 -0.441553 1 B pz + 21 -0.135874 2 F s 10 -0.103100 1 B dxx + 13 -0.103100 1 B dyy 20 -0.064608 2 F pz + 15 -0.062705 1 B dzz 1 0.040638 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.032965D-01 + MO Center= -4.2D-16, -1.1D-15, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.079036 1 B pz 2 0.781409 1 B s - 9 -0.783442 1 B pz 6 -0.574096 1 B s - 20 0.398667 2 F pz 21 0.332760 2 F s - 15 -0.225743 1 B dzz 17 -0.224087 2 F s - 24 0.200826 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324316D+00 - MO Center= 3.6D-16, 1.5D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.079042 1 B pz 2 0.781406 1 B s + 9 -0.783454 1 B pz 6 -0.574097 1 B s + 20 0.398664 2 F pz 21 0.332770 2 F s + 15 -0.225735 1 B dzz 17 -0.224086 2 F s + 24 0.200826 2 F pz 10 0.109062 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324317D+00 + MO Center= -3.7D-16, -2.1D-16, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.142671 2 F s 17 -1.189886 2 F s - 24 1.126260 2 F pz 25 -0.584161 2 F dxx - 28 -0.584161 2 F dyy 30 -0.583102 2 F dzz - 20 -0.542791 2 F pz 2 0.537231 1 B s - 5 0.509302 1 B pz 15 0.506118 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455777D+00 - MO Center= 1.6D-16, -7.9D-16, -2.1D-01, r^2= 1.2D+00 + 21 2.142719 2 F s 17 -1.189900 2 F s + 24 1.126237 2 F pz 25 -0.584167 2 F dxx + 28 -0.584167 2 F dyy 30 -0.583107 2 F dzz + 20 -0.542790 2 F pz 2 0.537206 1 B s + 5 0.509283 1 B pz 15 0.506117 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455772D+00 + MO Center= -6.9D-16, 2.0D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.022465 1 B dxz 18 -0.724923 2 F px - 22 0.640637 2 F px 27 -0.236604 2 F dxz - - Vector 17 Occ=0.000000D+00 E= 1.455777D+00 - MO Center= -1.4D-15, 2.4D-15, -2.1D-01, r^2= 1.2D+00 + 14 0.913959 1 B dyz 19 -0.647972 2 F py + 23 0.572627 2 F py 12 0.465926 1 B dxz + 18 -0.330329 2 F px 22 0.291919 2 F px + 29 -0.211499 2 F dyz 27 -0.107820 2 F dxz + 4 -0.105987 1 B py 8 -0.078510 1 B py + + Vector 17 Occ=0.000000D+00 E= 1.455772D+00 + MO Center= -1.9D-15, 5.3D-16, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.022465 1 B dyz 19 -0.724923 2 F py - 23 0.640637 2 F py 29 -0.236604 2 F dyz - + 12 0.913959 1 B dxz 18 -0.647972 2 F px + 22 0.572627 2 F px 14 -0.465926 1 B dyz + 19 0.330329 2 F py 23 -0.291919 2 F py + 27 -0.211499 2 F dxz 29 0.107820 2 F dyz + 3 -0.105987 1 B px 7 -0.078510 1 B px + + Vector 18 Occ=0.000000D+00 E= 1.466464D+00 + MO Center= 8.2D-16, -6.4D-16, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.361011 1 B dxy 10 0.464966 1 B dxx + 13 -0.464966 1 B dyy 26 0.309286 2 F dxy + 25 0.105662 2 F dxx 28 -0.105662 2 F dyy + + Vector 19 Occ=0.000000D+00 E= 1.466464D+00 + MO Center= 1.4D-15, -2.3D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.929931 1 B dxy 10 -0.680505 1 B dxx + 13 0.680505 1 B dyy 26 0.211324 2 F dxy + 25 -0.154643 2 F dxx 28 0.154643 2 F dyy + + Vector 20 Occ=0.000000D+00 E= 1.611942D+00 + MO Center= 2.0D-16, 1.5D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.979447 1 B dxz 22 -0.871940 2 F px + 18 0.536749 2 F px 27 -0.510536 2 F dxz + 14 -0.492665 1 B dyz 23 0.438588 2 F py + 7 0.283203 1 B px 19 -0.269986 2 F py + 29 0.256801 2 F dyz 8 -0.142452 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.611942D+00 + MO Center= 9.1D-18, 2.1D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.979447 1 B dyz 23 -0.871940 2 F py + 19 0.536749 2 F py 29 -0.510536 2 F dyz + 12 0.492665 1 B dxz 22 -0.438588 2 F px + 8 0.283203 1 B py 18 0.269986 2 F px + 27 -0.256801 2 F dxz 7 0.142452 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.878397D+00 + MO Center= 5.2D-16, 8.5D-17, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.578429 2 F s 17 -1.896451 2 F s + 30 -1.164468 2 F dzz 6 -1.120121 1 B s + 24 -1.047056 2 F pz 9 -0.883916 1 B pz + 25 -0.515090 2 F dxx 28 -0.515090 2 F dyy + 5 -0.371465 1 B pz 15 -0.301944 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.103781D+00 + MO Center= -4.6D-18, 5.5D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956378 1 B dzz 20 0.684364 2 F pz + 10 -0.660016 1 B dxx 13 -0.660016 1 B dyy + 21 -0.514062 2 F s 6 0.347931 1 B s + 9 0.307494 1 B pz 2 0.253232 1 B s + 5 0.216270 1 B pz 24 -0.197568 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139200D+00 + MO Center= 1.1D-16, -2.4D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.802766 2 F dxx 28 -0.802766 2 F dyy + 26 -0.567869 2 F dxy 10 -0.268067 1 B dxx + 13 0.268067 1 B dyy 11 0.189629 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139200D+00 + MO Center= 3.8D-17, -1.4D-15, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.605531 2 F dxy 11 -0.536135 1 B dxy + 25 0.283935 2 F dxx 28 -0.283935 2 F dyy + 10 -0.094814 1 B dxx 13 0.094814 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.626519D+00 + MO Center= 1.9D-16, -3.5D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.662589 2 F dxz 12 1.262065 1 B dxz + 29 -0.881950 2 F dyz 14 -0.669485 1 B dyz + 22 -0.478381 2 F px 3 0.296266 1 B px + 23 0.253766 2 F py 4 -0.157159 1 B py + 18 0.150045 2 F px 7 0.103362 1 B px + + Vector 27 Occ=0.000000D+00 E= 2.626519D+00 + MO Center= 9.4D-17, 1.9D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.662589 2 F dyz 14 1.262065 1 B dyz + 27 0.881950 2 F dxz 12 0.669485 1 B dxz + 23 -0.478381 2 F py 4 0.296266 1 B py + 22 -0.253766 2 F px 3 0.157159 1 B px + 19 0.150045 2 F py 8 0.103362 1 B py + + Vector 28 Occ=0.000000D+00 E= 3.495925D+00 + MO Center= 1.8D-17, 1.2D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.697319 2 F s 24 -2.052042 2 F pz + 5 -1.954876 1 B pz 30 1.503217 2 F dzz + 2 -1.293297 1 B s 15 -1.290001 1 B dzz + 17 -1.074882 2 F s 25 -0.603257 2 F dxx + 28 -0.603257 2 F dyy 6 -0.229545 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668389D+00 + MO Center= -1.4D-17, -8.6D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.200763 1 B s 15 -2.318655 1 B dzz + 10 -1.985433 1 B dxx 13 -1.985433 1 B dyy + 1 -0.464711 1 B s 6 0.269900 1 B s + 5 -0.248516 1 B pz 24 -0.237388 2 F pz + 20 -0.163263 2 F pz 30 0.152537 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445279D+00 + MO Center= 1.1D-17, 5.6D-17, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.609585 2 F s 25 -2.838720 2 F dxx + 28 -2.838720 2 F dyy 30 -2.193044 2 F dzz + 17 -1.982147 2 F s 24 -1.153936 2 F pz + 6 -0.983846 1 B s 9 -0.791921 1 B pz + 16 -0.672664 2 F s 5 -0.602998 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00728413 + x = 0.00000000 y = -0.00000000 z = 0.00728640 moments of inertia (a.u.) ------------------ - 43.157219051727 0.000000000000 0.000000000000 - 0.000000000000 43.157219051727 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.157809096575 0.000000000000 -0.000000000000 + 0.000000000000 43.157809096575 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - - 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 0.223242 -0.109019 -0.109019 0.441279 - - 2 2 0 0 -7.299173 -3.649587 -3.649587 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + + 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 0.223222 -0.109046 -0.109046 0.441313 + + 2 2 0 0 -7.299175 -3.649587 -3.649587 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299173 -3.649587 -3.649587 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428602 -15.172185 -15.172185 19.915769 - - - Parallel integral file used 4 records with 0 large values - + 2 0 2 0 -7.299175 -3.649587 -3.649587 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 0 2 -10.428598 -15.172320 -15.172320 19.916043 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -7693,85 +10470,99 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.46E-01 0.14E-01 0.1 - 3 9 0 0.19E-01 0.22E-02 0.2 - 4 12 0 0.53E-02 0.25E-03 0.1 - 5 15 0 0.13E-02 0.15E-04 0.2 - 6 18 2 0.23E-03 0.66E-06 0.2 - 7 19 3 0.37E-04 0.13E-07 0.1 + 1 3 0 0.20E+00 0.10+100 0.0 + 2 6 0 0.56E-01 0.47E-01 0.0 + 3 9 0 0.20E-01 0.24E-02 0.0 + 4 12 1 0.96E-02 0.70E-03 0.0 + 5 14 1 0.12E-01 0.21E-03 0.0 + 6 16 2 0.36E-02 0.67E-04 0.0 + 7 17 2 0.88E-03 0.43E-05 0.0 + 8 18 2 0.19E-03 0.14E-06 0.0 + 9 19 3 0.54E-04 0.46E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100325045891 a.u. - + + Ground state a -124.100324187894 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247258229 a.u. 6.7282 eV + Root 1 singlet a 0.247257378 a.u. 6.7282 eV ---------------------------------------------------------------------------- - Transition Moments X -0.47632 Y 1.25012 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.06276 - Transition Moments YY 0.00000 YZ -2.78922 ZZ 0.00000 - Dipole Oscillator Strength 0.29501 - - Occ. 4 a --- Virt. 8 a -0.06273 - Occ. 4 a --- Virt. 9 a 0.05299 - Occ. 7 a --- Virt. 8 a -0.75199 - Occ. 7 a --- Virt. 9 a 0.63523 - Occ. 7 a --- Virt. 12 a -0.13183 + Transition Moments X 0.58803 Y 1.20162 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -1.31203 + Transition Moments YY -0.00000 YZ -2.68101 ZZ 0.00000 + Dipole Oscillator Strength 0.2950056888 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034614 + Total Oscillator Strength 0.2950098673 + + Occ. 4 a --- Virt. 9 a -0.08211 + Occ. 7 a --- Virt. 9 a -0.98421 + Occ. 7 a --- Virt. 12 a -0.13841 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247258229 a.u. 6.7282 eV + Root 2 singlet a 0.247257378 a.u. 6.7282 eV ---------------------------------------------------------------------------- - Transition Moments X -1.25012 Y -0.47632 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.78922 - Transition Moments YY 0.00000 YZ 1.06276 ZZ 0.00000 - Dipole Oscillator Strength 0.29501 - - Occ. 4 a --- Virt. 8 a 0.05299 - Occ. 4 a --- Virt. 9 a 0.06273 - Occ. 7 a --- Virt. 8 a 0.63523 - Occ. 7 a --- Virt. 9 a 0.75199 - Occ. 7 a --- Virt. 11 a 0.13183 + Transition Moments X -1.20161 Y 0.58805 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 2.68103 + Transition Moments YY 0.00000 YZ -1.31203 ZZ -0.00000 + Dipole Oscillator Strength 0.2950069465 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034615 + Total Oscillator Strength 0.2950111251 + + Occ. 4 a --- Virt. 8 a 0.08210 + Occ. 7 a --- Virt. 8 a 0.98421 + Occ. 7 a --- Virt. 11 a 0.13841 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439228903 a.u. 11.9520 eV + Root 3 singlet a 0.439228463 a.u. 11.9520 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 1.18517 - Transition Moments XX 0.70665 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.70665 YZ 0.00000 ZZ -5.25119 - Dipole Oscillator Strength 0.41130 - - Occ. 5 a --- Virt. 8 a -0.09724 - Occ. 5 a --- Virt. 9 a 0.09479 - Occ. 6 a --- Virt. 8 a -0.09479 - Occ. 6 a --- Virt. 9 a -0.09724 - Occ. 7 a --- Virt. 10 a -0.97752 - Occ. 7 a --- Virt. 14 a -0.06860 - + Transition Moments X 0.00000 Y -0.00000 Z 1.18516 + Transition Moments XX 0.70664 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.70663 YZ 0.00000 ZZ -5.25122 + Dipole Oscillator Strength 0.4112960300 + Electric Quadrupole 0.0000053390 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4113013690 + + Occ. 5 a --- Virt. 9 a -0.13580 + Occ. 6 a --- Virt. 8 a -0.13580 + Occ. 7 a --- Virt. 10 a -0.97751 + Occ. 7 a --- Virt. 14 a -0.06860 + Target root = 1 Target symmetry = none - Ground state energy = -124.100325045891 - Excitation energy = 0.247258228579 - Excited state energy = -123.853066817312 - - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet - + Ground state energy = -124.100324187894 + Excitation energy = 0.247257378069 + Excited state energy = -123.853066809825 + + stored tddft:energy -123.853066809825 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + + CI vectors are stored in /scratch/bf_cis.civecs_singlet + + NWChem TDDFT Gradient Module ---------------------------- - - - ./bf_cis.civecs_singlet + + + /scratch/bf_cis.civecs_singlet + + + CIS/6-31G* BF Optimization - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 36.8s wall: 51.0s - -TDDFT Energy Check( 1) = 0.24725822857916 + Singlet roots 1 + + Start at time cpu: 9.0s wall: 10.4s + + nroot: 1 +TDDFT Energy Check( 1) = 0.24725737806870 Iterative solution of linear equations @@ -7780,20 +10571,38 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 51.7 + Start time 10.5 iter nsub residual time ---- ------ -------- --------- - 1 1 2.89D-02 51.9 - 2 2 1.89D-02 52.0 - 3 3 5.33D-03 52.2 - 4 4 6.76D-04 52.3 - 5 5 7.11D-05 52.5 - Dipole Moment X 0.00000 Y 0.00000 Z -0.62853 - + 1 1 3.27D-02 10.5 + 2 2 1.89D-02 10.6 + 3 3 6.11D-03 10.6 + 4 4 6.76D-04 10.6 + 5 5 8.02D-05 10.6 + + 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 -0.187259 + + 2 2 0 0 -7.344143 + 2 1 1 0 -0.809875 + 2 1 0 1 0.000000 + 2 0 2 0 -8.602714 + 2 0 1 1 0.000000 + 2 0 0 2 -8.485746 + + No. of electrons (tr(P*S)): 0.1400000E+02 - + Root 1 @@ -7802,25 +10611,25 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 B 0.000000 0.000000 -1.568108 0.000000 0.000000 -0.000511 - 2 F 0.000000 0.000000 0.920202 0.000000 0.000000 0.000511 - - TDDFT Gradient time cpu: 2.1s wall: 2.3s + 1 B -0.000000 0.000000 -1.568117 0.000000 0.000000 -0.000518 + 2 F 0.000000 -0.000000 0.920211 -0.000000 -0.000000 0.000518 + + TDDFT Gradient time cpu: 0.3s wall: 0.3s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -123.85306682 2.2D-07 0.00051 0.00030 0.00000 0.00000 53.3 +@ 8 -123.85306681 2.3D-07 0.00052 0.00030 0.00000 0.00000 10.7 ok ok ok Restricting overall step due to uphill motion. alpha= 0.15 - + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -7832,7 +10641,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7847,20 +10656,20 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -7869,273 +10678,413 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 38.9 - Time prior to 1st pass: 38.9 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 10.8 + Time prior to 1st pass: 10.8 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003332787 -1.42D+02 4.51D-06 2.25D-08 38.9 - d= 0,ls=0.0,diis 2 -124.1003332813 -2.55D-09 1.14D-06 9.93D-10 39.0 + d= 0,ls=0.0,diis 1 -124.1003324823 -1.42D+02 4.54D-06 2.28D-08 10.8 + d= 0,ls=0.0,diis 2 -124.1003324849 -2.59D-09 1.15D-06 1.01D-09 10.8 - Total DFT energy = -124.100333281288 - One electron energy = -207.646064530111 - Coulomb energy = 79.378267735819 - Exchange-Corr. energy = -13.918283137043 - Nuclear repulsion energy = 18.085746650047 + Total DFT energy = -124.100332484888 + One electron energy = -207.645860595560 + Coulomb energy = 79.378176127646 + Exchange-Corr. energy = -13.918279752383 + Nuclear repulsion energy = 18.085631735409 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-2.636062D+01 - MO Center= -2.4D-18, -4.5D-18, 4.9D-01, r^2= 1.2D-02 + + Vector 1 Occ=2.000000D+00 E=-2.636061D+01 + MO Center= -1.4D-18, 6.9D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.704057D+00 - MO Center= 1.3D-18, -1.5D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.704059D+00 + MO Center= 1.3D-19, 2.6D-19, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659409D+00 - MO Center= 2.7D-17, -2.6D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659404D+00 + MO Center= -8.7D-15, 2.1D-15, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537231 2 F s 21 0.395131 2 F s - 16 -0.224190 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.176299D-01 - MO Center= 3.0D-17, -1.5D-17, 4.3D-01, r^2= 5.6D-01 + 17 0.537231 2 F s 21 0.395134 2 F s + 16 -0.224190 2 F s 5 0.099003 1 B pz + 2 0.071928 1 B s 20 -0.069849 2 F pz + 1 -0.056841 1 B s 30 0.042936 2 F dzz + 15 0.033589 1 B dzz 25 0.028418 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.176262D-01 + MO Center= -4.2D-17, -1.2D-17, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585189 2 F pz 24 0.345934 2 F pz - 21 0.240958 2 F s 2 -0.195533 1 B s - 5 -0.189932 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.107962D-01 - MO Center= -1.8D-16, 2.9D-18, 4.1D-01, r^2= 5.2D-01 + 20 0.585188 2 F pz 24 0.345936 2 F pz + 21 0.240954 2 F s 2 -0.195533 1 B s + 5 -0.189930 1 B pz 17 0.113479 2 F s + 1 0.110224 1 B s 6 -0.073191 1 B s + 16 -0.054692 2 F s 15 -0.048340 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.107930D-01 + MO Center= -1.8D-16, 3.2D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.609144 2 F px 22 0.433531 2 F px - 19 -0.181826 2 F py - - Vector 6 Occ=2.000000D+00 E=-7.107962D-01 - MO Center= -1.9D-17, -1.1D-16, 4.1D-01, r^2= 5.2D-01 + 19 0.613679 2 F py 23 0.436759 2 F py + 18 0.165876 2 F px 22 0.118055 2 F px + 4 0.106315 1 B py 14 0.051525 1 B dyz + 8 0.050775 1 B py 29 -0.047225 2 F dyz + 3 0.028737 1 B px + + Vector 6 Occ=2.000000D+00 E=-7.107930D-01 + MO Center= 7.7D-15, -1.8D-15, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.609144 2 F py 23 0.433531 2 F py - 18 0.181826 2 F px - - Vector 7 Occ=2.000000D+00 E=-3.997398D-01 - MO Center= 2.9D-17, 3.4D-18, -1.2D+00, r^2= 1.2D+00 + 18 0.613679 2 F px 22 0.436759 2 F px + 19 -0.165876 2 F py 23 -0.118055 2 F py + 3 0.106315 1 B px 12 0.051525 1 B dxz + 7 0.050775 1 B px 27 -0.047225 2 F dxz + 4 -0.028737 1 B py + + Vector 7 Occ=2.000000D+00 E=-3.997409D-01 + MO Center= -1.4D-16, 5.5D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688313 1 B s 5 -0.301452 1 B pz - 2 0.287024 1 B s 1 -0.185452 1 B s - 20 0.163067 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.219377D-01 - MO Center= 6.1D-17, 3.1D-17, -8.4D-01, r^2= 2.0D+00 + 6 0.688311 1 B s 5 -0.301451 1 B pz + 2 0.287026 1 B s 1 -0.185453 1 B s + 20 0.163070 2 F pz 9 -0.141865 1 B pz + 24 0.122577 2 F pz 21 -0.094116 2 F s + 17 -0.047913 2 F s 15 -0.027452 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.219361D-01 + MO Center= -1.4D-16, -9.5D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.747659 1 B px 3 0.393707 1 B px - 22 -0.262322 2 F px 18 -0.208262 2 F px - - Vector 9 Occ=0.000000D+00 E= 1.219377D-01 - MO Center= 2.1D-18, -1.4D-16, -8.4D-01, r^2= 2.0D+00 + 8 0.724258 1 B py 4 0.381387 1 B py + 23 -0.254110 2 F py 19 -0.201743 2 F py + 7 0.196714 1 B px 3 0.103588 1 B px + 22 -0.069018 2 F px 18 -0.054795 2 F px + + Vector 9 Occ=0.000000D+00 E= 1.219361D-01 + MO Center= 3.0D-16, -9.7D-17, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.747659 1 B py 4 0.393707 1 B py - 23 -0.262322 2 F py 19 -0.208262 2 F py - - Vector 10 Occ=0.000000D+00 E= 2.949229D-01 - MO Center= -1.0D-16, 1.9D-17, -6.0D-01, r^2= 3.1D+00 + 7 0.724258 1 B px 3 0.381387 1 B px + 22 -0.254110 2 F px 18 -0.201743 2 F px + 8 -0.196714 1 B py 4 -0.103588 1 B py + 23 0.069018 2 F py 19 0.054795 2 F py + + Vector 10 Occ=0.000000D+00 E= 2.949220D-01 + MO Center= 2.0D-16, 1.7D-16, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337652 2 F s 9 1.309844 1 B pz - 6 1.005663 1 B s 24 0.341120 2 F pz - 5 0.173040 1 B pz 2 -0.157666 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.135987D-01 - MO Center= 4.6D-15, 1.8D-15, -8.2D-01, r^2= 2.1D+00 + 21 -1.337640 2 F s 9 1.309839 1 B pz + 6 1.005654 1 B s 24 0.341124 2 F pz + 5 0.173043 1 B pz 2 -0.157664 1 B s + 20 0.113612 2 F pz 16 0.097131 2 F s + 25 0.097470 2 F dxx 28 0.097470 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.135983D-01 + MO Center= 6.9D-14, -2.0D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.115123 1 B px 7 -1.012394 1 B px - 4 0.422873 1 B py 8 -0.383916 1 B py - - Vector 12 Occ=0.000000D+00 E= 6.135987D-01 - MO Center= -1.3D-15, 3.4D-15, -8.2D-01, r^2= 2.1D+00 + 3 1.146854 1 B px 7 -1.041204 1 B px + 4 -0.327181 1 B py 8 0.297040 1 B py + 27 -0.097983 2 F dxz 22 0.038247 2 F px + 12 0.037919 1 B dxz 18 -0.030185 2 F px + 29 0.027953 2 F dyz + + Vector 12 Occ=0.000000D+00 E= 6.135983D-01 + MO Center= -2.3D-14, -8.1D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.115123 1 B py 8 -1.012394 1 B py - 3 -0.422873 1 B px 7 0.383916 1 B px - - Vector 13 Occ=0.000000D+00 E= 6.198222D-01 - MO Center= -3.2D-15, -5.3D-15, -1.4D+00, r^2= 2.1D+00 + 4 1.146854 1 B py 8 -1.041204 1 B py + 3 0.327181 1 B px 7 -0.297040 1 B px + 29 -0.097983 2 F dyz 23 0.038247 2 F py + 14 0.037919 1 B dyz 19 -0.030185 2 F py + 27 -0.027953 2 F dxz + + Vector 13 Occ=0.000000D+00 E= 6.198212D-01 + MO Center= -4.6D-14, 9.8D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.661016 1 B s 2 -1.480836 1 B s - 5 0.521318 1 B pz 9 -0.441615 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.034010D-01 - MO Center= -7.8D-17, 3.4D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.661020 1 B s 2 -1.480841 1 B s + 5 0.521312 1 B pz 9 -0.441609 1 B pz + 21 -0.135886 2 F s 10 -0.103103 1 B dxx + 13 -0.103103 1 B dyy 20 -0.064605 2 F pz + 15 -0.062704 1 B dzz 1 0.040638 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.033923D-01 + MO Center= 4.3D-16, 1.5D-15, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.078981 1 B pz 2 0.781447 1 B s - 9 -0.783327 1 B pz 6 -0.574089 1 B s - 20 0.398695 2 F pz 21 0.332661 2 F s - 15 -0.225823 1 B dzz 17 -0.224101 2 F s - 24 0.200832 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324307D+00 - MO Center= 2.7D-16, -1.8D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.078986 1 B pz 2 0.781444 1 B s + 9 -0.783338 1 B pz 6 -0.574090 1 B s + 20 0.398692 2 F pz 21 0.332671 2 F s + 15 -0.225815 1 B dzz 17 -0.224099 2 F s + 24 0.200832 2 F pz 10 0.109108 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324308D+00 + MO Center= 3.9D-16, -1.1D-15, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.142218 2 F s 17 -1.189748 2 F s - 24 1.126481 2 F pz 25 -0.584107 2 F dxx - 28 -0.584107 2 F dyy 30 -0.583049 2 F dzz - 20 -0.542792 2 F pz 2 0.537465 1 B s - 5 0.509484 1 B pz 15 0.506132 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455823D+00 - MO Center= 1.4D-15, -7.5D-16, -2.1D-01, r^2= 1.2D+00 + 21 2.142262 2 F s 17 -1.189762 2 F s + 24 1.126460 2 F pz 25 -0.584112 2 F dxx + 28 -0.584112 2 F dyy 30 -0.583054 2 F dzz + 20 -0.542792 2 F pz 2 0.537442 1 B s + 5 0.509466 1 B pz 15 0.506131 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455819D+00 + MO Center= 8.5D-16, -1.9D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.994754 1 B dxz 18 -0.705484 2 F px - 22 0.623500 2 F px 14 0.250020 1 B dyz - 27 -0.230148 2 F dxz 19 -0.177315 2 F py - 23 0.156710 2 F py - - Vector 17 Occ=0.000000D+00 E= 1.455823D+00 - MO Center= -2.0D-15, -2.4D-15, -2.1D-01, r^2= 1.2D+00 + 14 0.977389 1 B dyz 19 -0.693147 2 F py + 23 0.612592 2 F py 12 0.311113 1 B dxz + 29 -0.226134 2 F dyz 18 -0.220636 2 F px + 22 0.194994 2 F px 4 -0.113358 1 B py + 8 -0.084015 1 B py 27 -0.071981 2 F dxz + + Vector 17 Occ=0.000000D+00 E= 1.455819D+00 + MO Center= 3.2D-15, -5.2D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.994754 1 B dyz 19 -0.705484 2 F py - 23 0.623500 2 F py 12 -0.250020 1 B dxz - 29 -0.230148 2 F dyz 18 0.177315 2 F px - 22 -0.156710 2 F px - + 12 0.977389 1 B dxz 18 -0.693147 2 F px + 22 0.612592 2 F px 14 -0.311113 1 B dyz + 27 -0.226134 2 F dxz 19 0.220636 2 F py + 23 -0.194994 2 F py 3 -0.113358 1 B px + 7 -0.084015 1 B px 29 0.071981 2 F dyz + + Vector 18 Occ=0.000000D+00 E= 1.466463D+00 + MO Center= -4.4D-16, 2.3D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.763647 1 B dxy 10 0.730387 1 B dxx + 13 -0.730387 1 B dyy 26 0.173568 2 F dxy + 25 0.166008 2 F dxx 28 -0.166008 2 F dyy + + Vector 19 Occ=0.000000D+00 E= 1.466463D+00 + MO Center= -3.0D-15, 4.3D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.460774 1 B dxy 10 -0.381823 1 B dxx + 13 0.381823 1 B dyy 26 0.332016 2 F dxy + 25 -0.086784 2 F dxx 28 0.086784 2 F dyy + + Vector 20 Occ=0.000000D+00 E= 1.611934D+00 + MO Center= -1.7D-18, -1.8D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.043695 1 B dxz 22 -0.928945 2 F px + 18 0.571755 2 F px 27 -0.543942 2 F dxz + 14 -0.336318 1 B dyz 7 0.301757 1 B px + 23 0.299341 2 F py 19 -0.184241 2 F py + 29 0.175279 2 F dyz 8 -0.097237 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.611934D+00 + MO Center= 3.4D-16, 2.4D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.043695 1 B dyz 23 -0.928945 2 F py + 19 0.571755 2 F py 29 -0.543942 2 F dyz + 12 0.336318 1 B dxz 8 0.301757 1 B py + 22 -0.299341 2 F px 18 0.184241 2 F px + 27 -0.175279 2 F dxz 7 0.097237 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.878392D+00 + MO Center= -1.8D-16, 1.2D-15, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.578833 2 F s 17 -1.896550 2 F s + 30 -1.164480 2 F dzz 6 -1.120210 1 B s + 24 -1.046978 2 F pz 9 -0.883996 1 B pz + 25 -0.515127 2 F dxx 28 -0.515127 2 F dyy + 5 -0.371522 1 B pz 15 -0.301986 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.103915D+00 + MO Center= 6.0D-18, 4.0D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956392 1 B dzz 20 0.684449 2 F pz + 10 -0.660040 1 B dxx 13 -0.660040 1 B dyy + 21 -0.513460 2 F s 6 0.347772 1 B s + 9 0.307357 1 B pz 2 0.253377 1 B s + 5 0.216396 1 B pz 24 -0.197641 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139207D+00 + MO Center= -2.0D-16, -3.3D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.792837 2 F dxx 28 -0.792837 2 F dyy + 26 -0.621147 2 F dxy 10 -0.264805 1 B dxx + 13 0.264805 1 B dyy 11 0.207461 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139207D+00 + MO Center= -5.8D-16, -5.4D-17, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.585674 2 F dxy 11 -0.529611 1 B dxy + 25 0.310573 2 F dxx 28 -0.310573 2 F dyy + 10 -0.103731 1 B dxx 13 0.103731 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.626604D+00 + MO Center= -2.0D-16, 1.0D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.798833 2 F dxz 12 1.365553 1 B dxz + 29 -0.553758 2 F dyz 22 -0.517638 2 F px + 14 -0.420376 1 B dyz 3 0.320631 1 B px + 18 0.162313 2 F px 23 0.159351 2 F py + 7 0.111820 1 B px 4 -0.098704 1 B py + + Vector 27 Occ=0.000000D+00 E= 2.626604D+00 + MO Center= 3.6D-17, 1.4D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.798833 2 F dyz 14 1.365553 1 B dyz + 27 0.553758 2 F dxz 23 -0.517638 2 F py + 12 0.420376 1 B dxz 4 0.320631 1 B py + 19 0.162313 2 F py 22 -0.159351 2 F px + 8 0.111820 1 B py 3 0.098704 1 B px + + Vector 28 Occ=0.000000D+00 E= 3.496090D+00 + MO Center= 2.2D-17, 2.0D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.697448 2 F s 24 -2.052475 2 F pz + 5 -1.955423 1 B pz 30 1.503528 2 F dzz + 2 -1.291829 1 B s 15 -1.291172 1 B dzz + 17 -1.074738 2 F s 25 -0.603129 2 F dxx + 28 -0.603129 2 F dyy 6 -0.229301 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668415D+00 + MO Center= 5.7D-17, 3.0D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.201402 1 B s 15 -2.318005 1 B dzz + 10 -1.985524 1 B dxx 13 -1.985524 1 B dyy + 1 -0.464637 1 B s 6 0.269993 1 B s + 5 -0.247525 1 B pz 24 -0.236320 2 F pz + 20 -0.163344 2 F pz 30 0.151656 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445371D+00 + MO Center= -4.6D-17, 2.8D-17, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.610204 2 F s 25 -2.838828 2 F dxx + 28 -2.838828 2 F dyy 30 -2.193062 2 F dzz + 17 -1.982328 2 F s 24 -1.154097 2 F pz + 6 -0.983921 1 B s 9 -0.791981 1 B pz + 16 -0.672684 2 F s 5 -0.603117 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00726238 + x = 0.00000000 y = -0.00000000 z = 0.00726449 moments of inertia (a.u.) ------------------ - 43.151551556594 0.000000000000 0.000000000000 - 0.000000000000 43.151551556594 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.152099921256 0.000000000000 -0.000000000000 + 0.000000000000 43.152099921256 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + 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 0.223435 -0.108759 -0.108759 0.440952 - - 2 2 0 0 -7.299164 -3.649582 -3.649582 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 0 1 0.223416 -0.108784 -0.108784 0.440984 + + 2 2 0 0 -7.299165 -3.649583 -3.649583 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299164 -3.649582 -3.649582 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428630 -15.170882 -15.170882 19.913134 - - - Parallel integral file used 4 records with 0 large values - + 2 0 2 0 -7.299165 -3.649583 -3.649583 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -10.428627 -15.171008 -15.171008 19.913389 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -8150,104 +11099,122 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.46E-01 0.14E-01 0.1 - 3 9 0 0.19E-01 0.22E-02 0.2 - 4 12 0 0.52E-02 0.25E-03 0.2 - 5 15 0 0.13E-02 0.15E-04 0.1 - 6 18 2 0.23E-03 0.66E-06 0.1 - 7 19 3 0.37E-04 0.13E-07 0.1 + 1 3 0 0.21E+00 0.10+100 0.0 + 2 6 0 0.56E-01 0.48E-01 0.0 + 3 9 0 0.19E-01 0.21E-02 0.0 + 4 12 1 0.90E-02 0.67E-03 0.0 + 5 14 1 0.13E-01 0.21E-03 0.0 + 6 16 2 0.34E-02 0.59E-04 0.0 + 7 17 2 0.93E-03 0.40E-05 0.0 + 8 18 2 0.14E-03 0.11E-06 0.0 + 9 19 3 0.66E-04 0.41E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100333281288 a.u. - + + Ground state a -124.100332484888 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247267053 a.u. 6.7285 eV + Root 1 singlet a 0.247266266 a.u. 6.7285 eV ---------------------------------------------------------------------------- - Transition Moments X -0.11629 Y 1.33275 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.25946 - Transition Moments YY 0.00000 YZ -2.97350 ZZ 0.00000 - Dipole Oscillator Strength 0.29503 - - Occ. 4 a --- Virt. 9 a -0.08211 - Occ. 7 a --- Virt. 9 a -0.98438 - Occ. 7 a --- Virt. 12 a -0.13323 + Transition Moments X 1.25127 Y -0.47338 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -2.79171 + Transition Moments YY -0.00000 YZ 1.05614 ZZ 0.00000 + Dipole Oscillator Strength 0.2950322102 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034614 + Total Oscillator Strength 0.2950363889 + + Occ. 4 a --- Virt. 9 a -0.08173 + Occ. 7 a --- Virt. 8 a 0.09481 + Occ. 7 a --- Virt. 9 a -0.97981 + Occ. 7 a --- Virt. 11 a -0.13797 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247267053 a.u. 6.7285 eV + Root 2 singlet a 0.247266267 a.u. 6.7285 eV ---------------------------------------------------------------------------- - Transition Moments X 1.33275 Y 0.11629 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -2.97350 - Transition Moments YY 0.00000 YZ -0.25946 ZZ 0.00000 - Dipole Oscillator Strength 0.29503 - - Occ. 4 a --- Virt. 8 a -0.08211 - Occ. 7 a --- Virt. 8 a -0.98438 - Occ. 7 a --- Virt. 11 a -0.13323 + Transition Moments X 0.47337 Y 1.25125 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -1.05613 + Transition Moments YY -0.00000 YZ -2.79172 ZZ 0.00000 + Dipole Oscillator Strength 0.2950213342 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034617 + Total Oscillator Strength 0.2950255131 + + Occ. 4 a --- Virt. 8 a -0.08176 + Occ. 7 a --- Virt. 8 a -0.97981 + Occ. 7 a --- Virt. 9 a -0.09481 + Occ. 7 a --- Virt. 12 a -0.13795 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439233893 a.u. 11.9522 eV + Root 3 singlet a 0.439233490 a.u. 11.9522 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -1.18517 - Transition Moments XX -0.70670 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.70670 YZ 0.00000 ZZ 5.25110 - Dipole Oscillator Strength 0.41131 - - Occ. 5 a --- Virt. 8 a 0.12621 - Occ. 6 a --- Virt. 9 a 0.12621 - Occ. 7 a --- Virt. 10 a 0.97753 - Occ. 7 a --- Virt. 14 a 0.06857 - + Transition Moments X -0.00000 Y -0.00000 Z -1.18516 + Transition Moments XX -0.70669 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.70669 YZ 0.00000 ZZ 5.25111 + Dipole Oscillator Strength 0.4113015734 + Electric Quadrupole 0.0000053391 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4113069125 + + Occ. 5 a --- Virt. 8 a 0.13576 + Occ. 6 a --- Virt. 9 a 0.13576 + Occ. 7 a --- Virt. 10 a 0.97753 + Occ. 7 a --- Virt. 14 a 0.06857 + Target root = 1 Target symmetry = none - Ground state energy = -124.100333281288 - Excitation energy = 0.247267053064 - Excited state energy = -123.853066228224 + Ground state energy = -124.100332484888 + Excitation energy = 0.247266266102 + Excited state energy = -123.853066218787 + + stored tddft:energy -123.853066218787 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet + CI vectors are stored in /scratch/bf_cis.civecs_singlet Line search: - step= 0.15 grad=-5.6D-07 hess= 3.0D-05 energy= -123.853066 mode=bracket + step= 0.15 grad=-5.7D-07 hess= 3.0D-05 energy= -123.853066 mode=bracket new step= 0.01 predicted energy= -123.853067 -------- Step 9 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 B 5.0000 0.00000000 0.00000000 -0.82980457 - 2 F 9.0000 0.00000000 0.00000000 0.48694742 - + 1 B 5.0000 -0.00000000 0.00000000 -0.82980900 + 2 F 9.0000 0.00000000 -0.00000000 0.48695186 + Atomic Mass ----------- - + B 11.009310 F 18.998400 + - - Effective nuclear repulsion energy (a.u.) 18.0846327949 + Effective nuclear repulsion energy (a.u.) 18.0845109014 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4412585361 - - + 0.0000000000 -0.0000000000 0.4412920794 + + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -8259,7 +11226,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8274,20 +11241,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -8296,267 +11263,409 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 40.1 - Time prior to 1st pass: 40.1 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 11.2 + Time prior to 1st pass: 11.2 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003255552 -1.42D+02 4.22D-06 1.98D-08 40.1 - d= 0,ls=0.0,diis 2 -124.1003255574 -2.24D-09 1.07D-06 8.85D-10 40.1 + d= 0,ls=0.0,diis 1 -124.1003247093 -1.42D+02 4.25D-06 2.00D-08 11.2 + d= 0,ls=0.0,diis 2 -124.1003247115 -2.27D-09 1.07D-06 8.96D-10 11.2 - Total DFT energy = -124.100325557399 - One electron energy = -207.643971415287 - Coulomb energy = 79.377245930388 - Exchange-Corr. energy = -13.918232867436 - Nuclear repulsion energy = 18.084632794936 + Total DFT energy = -124.100324711537 + One electron energy = -207.643754294569 + Coulomb energy = 79.377147839262 + Exchange-Corr. energy = -13.918229157602 + Nuclear repulsion energy = 18.084510901373 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-2.636062D+01 - MO Center= 9.8D-19, 7.0D-18, 4.9D-01, r^2= 1.2D-02 + + Vector 1 Occ=2.000000D+00 E=-2.636061D+01 + MO Center= 3.9D-19, 5.2D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.704080D+00 - MO Center= 4.2D-18, -3.4D-19, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.704082D+00 + MO Center= -2.6D-18, 1.1D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659376D+00 - MO Center= -2.8D-17, -3.9D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659371D+00 + MO Center= 5.7D-16, 7.0D-17, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537230 2 F s 21 0.395165 2 F s - 16 -0.224191 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.176036D-01 - MO Center= -4.2D-17, -5.6D-17, 4.3D-01, r^2= 5.6D-01 + 17 0.537229 2 F s 21 0.395169 2 F s + 16 -0.224191 2 F s 5 0.098981 1 B pz + 2 0.071914 1 B s 20 -0.069835 2 F pz + 1 -0.056830 1 B s 30 0.042934 2 F dzz + 15 0.033582 1 B dzz 25 0.028415 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.175997D-01 + MO Center= 2.3D-16, 1.5D-16, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585179 2 F pz 24 0.345952 2 F pz - 21 0.240923 2 F s 2 -0.195533 1 B s - 5 -0.189912 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.107737D-01 - MO Center= -9.8D-17, -2.1D-17, 4.1D-01, r^2= 5.2D-01 + 20 0.585178 2 F pz 24 0.345954 2 F pz + 21 0.240919 2 F s 2 -0.195534 1 B s + 5 -0.189910 1 B pz 17 0.113472 2 F s + 1 0.110223 1 B s 6 -0.073210 1 B s + 16 -0.054688 2 F s 15 -0.048333 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.107704D-01 + MO Center= -3.0D-16, -1.1D-15, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.628640 2 F px 22 0.447413 2 F px - - Vector 6 Occ=2.000000D+00 E=-7.107737D-01 - MO Center= 3.3D-17, -1.1D-16, 4.1D-01, r^2= 5.2D-01 + 18 0.631658 2 F px 22 0.449562 2 F px + 3 0.109418 1 B px 19 -0.071604 2 F py + 12 0.053031 1 B dxz 7 0.052268 1 B px + 23 -0.050961 2 F py 27 -0.048604 2 F dxz + + Vector 6 Occ=2.000000D+00 E=-7.107704D-01 + MO Center= 7.9D-18, -2.6D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.628640 2 F py 23 0.447413 2 F py - - Vector 7 Occ=2.000000D+00 E=-3.997516D-01 - MO Center= -1.5D-18, 9.7D-18, -1.2D+00, r^2= 1.2D+00 + 19 0.631658 2 F py 23 0.449562 2 F py + 4 0.109418 1 B py 18 0.071604 2 F px + 14 0.053031 1 B dyz 8 0.052268 1 B py + 22 0.050961 2 F px 29 -0.048604 2 F dyz + + Vector 7 Occ=2.000000D+00 E=-3.997528D-01 + MO Center= 6.1D-16, 8.0D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688299 1 B s 5 -0.301441 1 B pz - 2 0.287037 1 B s 1 -0.185455 1 B s - 20 0.163086 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.219204D-01 - MO Center= 1.4D-16, 8.8D-17, -8.4D-01, r^2= 2.0D+00 + 6 0.688297 1 B s 5 -0.301440 1 B pz + 2 0.287039 1 B s 1 -0.185455 1 B s + 20 0.163089 2 F pz 9 -0.141865 1 B pz + 24 0.122597 2 F pz 21 -0.094108 2 F s + 17 -0.047909 2 F s 15 -0.027451 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.219187D-01 + MO Center= 2.2D-15, -1.4D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.703069 1 B py 4 0.370257 1 B py - 7 0.262491 1 B px 23 -0.246662 2 F py - 19 -0.195837 2 F py - - Vector 9 Occ=0.000000D+00 E= 1.219204D-01 - MO Center= -2.8D-16, -8.0D-17, -8.4D-01, r^2= 2.0D+00 + 7 0.746222 1 B px 3 0.392986 1 B px + 22 -0.261800 2 F px 18 -0.207857 2 F px + 8 -0.079719 1 B py 4 -0.041983 1 B py + 23 0.027968 2 F py + + Vector 9 Occ=0.000000D+00 E= 1.219187D-01 + MO Center= 1.4D-16, -2.7D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.703069 1 B px 3 0.370257 1 B px - 8 -0.262491 1 B py 22 -0.246662 2 F px - 18 -0.195837 2 F px - - Vector 10 Occ=0.000000D+00 E= 2.949126D-01 - MO Center= -1.3D-17, -4.7D-17, -6.0D-01, r^2= 3.1D+00 + 8 0.746222 1 B py 4 0.392986 1 B py + 23 -0.261800 2 F py 19 -0.207857 2 F py + 7 0.079719 1 B px 3 0.041983 1 B px + 22 -0.027968 2 F px + + Vector 10 Occ=0.000000D+00 E= 2.949117D-01 + MO Center= -9.3D-16, 1.1D-16, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337539 2 F s 9 1.309793 1 B pz - 6 1.005577 1 B s 24 0.341159 2 F pz - 5 0.173072 1 B pz 2 -0.157646 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.135925D-01 - MO Center= -2.3D-15, 2.0D-16, -8.2D-01, r^2= 2.1D+00 + 21 -1.337527 2 F s 9 1.309787 1 B pz + 6 1.005567 1 B s 24 0.341163 2 F pz + 5 0.173075 1 B pz 2 -0.157643 1 B s + 20 0.113651 2 F pz 16 0.097128 2 F s + 25 0.097460 2 F dxx 28 0.097460 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.135920D-01 + MO Center= 1.5D-14, -2.4D-15, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.188793 1 B px 7 -1.079296 1 B px - - Vector 12 Occ=0.000000D+00 E= 6.135925D-01 - MO Center= -3.1D-16, -2.7D-15, -8.2D-01, r^2= 2.1D+00 + 3 1.178437 1 B px 7 -1.069896 1 B px + 4 -0.183326 1 B py 8 0.166441 1 B py + 27 -0.100669 2 F dxz 22 0.039323 2 F px + 12 0.038974 1 B dxz 18 -0.031002 2 F px + + Vector 12 Occ=0.000000D+00 E= 6.135920D-01 + MO Center= 3.7D-15, 2.3D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.188793 1 B py 8 -1.079296 1 B py - - Vector 13 Occ=0.000000D+00 E= 6.198124D-01 - MO Center= 2.5D-15, 2.5D-15, -1.4D+00, r^2= 2.1D+00 + 4 1.178437 1 B py 8 -1.069896 1 B py + 3 0.183326 1 B px 7 -0.166441 1 B px + 29 -0.100669 2 F dyz 23 0.039323 2 F py + 14 0.038974 1 B dyz 19 -0.031002 2 F py + + Vector 13 Occ=0.000000D+00 E= 6.198113D-01 + MO Center= -1.9D-14, -2.0D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.661056 1 B s 2 -1.480888 1 B s - 5 0.521258 1 B pz 9 -0.441562 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.033116D-01 - MO Center= 3.7D-17, 3.4D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.661061 1 B s 2 -1.480894 1 B s + 5 0.521251 1 B pz 9 -0.441556 1 B pz + 21 -0.135875 2 F s 10 -0.103100 1 B dxx + 13 -0.103100 1 B dyy 20 -0.064608 2 F pz + 15 -0.062705 1 B dzz 1 0.040638 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.033023D-01 + MO Center= -6.1D-16, -1.0D-15, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.079032 1 B pz 2 0.781412 1 B s - 9 -0.783435 1 B pz 6 -0.574096 1 B s - 20 0.398669 2 F pz 21 0.332754 2 F s - 15 -0.225748 1 B dzz 17 -0.224088 2 F s - 24 0.200827 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324315D+00 - MO Center= 6.7D-16, 5.5D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.079038 1 B pz 2 0.781408 1 B s + 9 -0.783447 1 B pz 6 -0.574097 1 B s + 20 0.398666 2 F pz 21 0.332764 2 F s + 15 -0.225740 1 B dzz 17 -0.224087 2 F s + 24 0.200826 2 F pz 10 0.109065 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324317D+00 + MO Center= 7.9D-16, 5.5D-16, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.142643 2 F s 17 -1.189877 2 F s - 24 1.126274 2 F pz 25 -0.584157 2 F dxx - 28 -0.584157 2 F dyy 30 -0.583098 2 F dzz - 20 -0.542791 2 F pz 2 0.537245 1 B s - 5 0.509314 1 B pz 15 0.506119 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455779D+00 - MO Center= -6.6D-16, -7.4D-16, -2.1D-01, r^2= 1.2D+00 + 21 2.142690 2 F s 17 -1.189892 2 F s + 24 1.126251 2 F pz 25 -0.584163 2 F dxx + 28 -0.584163 2 F dyy 30 -0.583104 2 F dzz + 20 -0.542790 2 F pz 2 0.537221 1 B s + 5 0.509295 1 B pz 15 0.506118 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455775D+00 + MO Center= 1.8D-14, -2.8D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.023245 1 B dyz 19 -0.725488 2 F py - 23 0.641138 2 F py 29 -0.236782 2 F dyz - - Vector 17 Occ=0.000000D+00 E= 1.455779D+00 - MO Center= 4.0D-17, -4.6D-15, -2.1D-01, r^2= 1.2D+00 + 12 1.018916 1 B dxz 18 -0.722396 2 F px + 22 0.638400 2 F px 27 -0.235785 2 F dxz + 14 -0.119163 1 B dyz 3 -0.118159 1 B px + 7 -0.087529 1 B px 19 0.084485 2 F py + 23 -0.074661 2 F py 29 0.027575 2 F dyz + + Vector 17 Occ=0.000000D+00 E= 1.455775D+00 + MO Center= -1.6D-16, -5.3D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.023245 1 B dxz 18 -0.725488 2 F px - 22 0.641138 2 F px 27 -0.236782 2 F dxz - + 14 1.018916 1 B dyz 19 -0.722396 2 F py + 23 0.638400 2 F py 29 -0.235785 2 F dyz + 12 0.119163 1 B dxz 4 -0.118159 1 B py + 8 -0.087529 1 B py 18 -0.084485 2 F px + 22 0.074661 2 F px 27 -0.027575 2 F dxz + + Vector 18 Occ=0.000000D+00 E= 1.466463D+00 + MO Center= -1.3D-15, 4.0D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.757165 1 B dxy 10 0.732089 1 B dxx + 13 -0.732089 1 B dyy 26 0.172065 2 F dxy + 25 0.166367 2 F dxx 28 -0.166367 2 F dyy + + Vector 19 Occ=0.000000D+00 E= 1.466463D+00 + MO Center= -1.5D-14, 2.7D-14, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.464178 1 B dxy 10 -0.378583 1 B dxx + 13 0.378583 1 B dyy 26 0.332734 2 F dxy + 25 -0.086033 2 F dxx 28 0.086033 2 F dyy + + Vector 20 Occ=0.000000D+00 E= 1.611941D+00 + MO Center= -2.5D-15, 4.0D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.089650 1 B dxz 22 -0.970035 2 F px + 18 0.597129 2 F px 27 -0.567974 2 F dxz + 7 0.315067 1 B px 14 -0.121327 1 B dyz + 23 0.108009 2 F py 3 -0.093040 1 B px + 19 -0.066488 2 F py 29 0.063241 2 F dyz + + Vector 21 Occ=0.000000D+00 E= 1.611941D+00 + MO Center= 7.6D-16, 2.2D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.089650 1 B dyz 23 -0.970035 2 F py + 19 0.597129 2 F py 29 -0.567974 2 F dyz + 8 0.315067 1 B py 12 0.121327 1 B dxz + 22 -0.108009 2 F px 4 -0.093040 1 B py + 18 0.066488 2 F px 27 -0.063241 2 F dxz + + Vector 22 Occ=0.000000D+00 E= 1.878397D+00 + MO Center= -1.3D-15, -5.2D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.578455 2 F s 17 -1.896458 2 F s + 30 -1.164469 2 F dzz 6 -1.120127 1 B s + 24 -1.047052 2 F pz 9 -0.883921 1 B pz + 25 -0.515092 2 F dxx 28 -0.515092 2 F dyy + 5 -0.371469 1 B pz 15 -0.301946 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.103789D+00 + MO Center= -3.1D-17, -3.4D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956378 1 B dzz 20 0.684369 2 F pz + 10 -0.660017 1 B dxx 13 -0.660017 1 B dyy + 21 -0.514025 2 F s 6 0.347921 1 B s + 9 0.307485 1 B pz 2 0.253241 1 B s + 5 0.216278 1 B pz 24 -0.197572 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139200D+00 + MO Center= -4.9D-16, 5.9D-17, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.836421 2 F dxx 28 -0.836421 2 F dyy + 26 -0.319067 2 F dxy 10 -0.279309 1 B dxx + 13 0.279309 1 B dyy 11 0.106547 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139200D+00 + MO Center= -1.6D-15, 1.1D-15, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.672842 2 F dxy 11 -0.558619 1 B dxy + 25 0.159533 2 F dxx 28 -0.159533 2 F dyy + 10 -0.053274 1 B dxx 13 0.053274 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.626525D+00 + MO Center= 4.2D-16, -2.6D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866778 2 F dyz 14 1.417068 1 B dyz + 23 -0.537136 2 F py 4 0.332657 1 B py + 27 0.239171 2 F dxz 12 0.181554 1 B dxz + 19 0.168471 2 F py 8 0.116056 1 B py + 22 -0.068818 2 F px 3 0.042620 1 B px + + Vector 27 Occ=0.000000D+00 E= 2.626525D+00 + MO Center= -6.8D-16, 2.7D-17, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.866778 2 F dxz 12 1.417068 1 B dxz + 22 -0.537136 2 F px 3 0.332657 1 B px + 29 -0.239171 2 F dyz 14 -0.181554 1 B dyz + 18 0.168471 2 F px 7 0.116056 1 B px + 23 0.068818 2 F py 4 -0.042620 1 B py + + Vector 28 Occ=0.000000D+00 E= 3.495935D+00 + MO Center= -5.6D-17, -1.7D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.697328 2 F s 24 -2.052069 2 F pz + 5 -1.954911 1 B pz 30 1.503237 2 F dzz + 2 -1.293205 1 B s 15 -1.290075 1 B dzz + 17 -1.074873 2 F s 25 -0.603249 2 F dxx + 28 -0.603249 2 F dyy 6 -0.229530 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668391D+00 + MO Center= -3.9D-17, -5.6D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.200804 1 B s 15 -2.318615 1 B dzz + 10 -1.985439 1 B dxx 13 -1.985439 1 B dyy + 1 -0.464706 1 B s 6 0.269906 1 B s + 5 -0.248454 1 B pz 24 -0.237321 2 F pz + 20 -0.163269 2 F pz 30 0.152482 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445285D+00 + MO Center= -1.6D-17, 8.9D-18, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.609624 2 F s 25 -2.838727 2 F dxx + 28 -2.838727 2 F dyy 30 -2.193045 2 F dzz + 17 -1.982159 2 F s 24 -1.153946 2 F pz + 6 -0.983850 1 B s 9 -0.791925 1 B pz + 16 -0.672665 2 F s 5 -0.603006 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00728278 + x = 0.00000000 y = -0.00000000 z = 0.00728502 moments of inertia (a.u.) ------------------ - 43.156867236150 0.000000000000 0.000000000000 - 0.000000000000 43.156867236150 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.157449011582 0.000000000000 -0.000000000000 + 0.000000000000 43.157449011582 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - - 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 0.223254 -0.109002 -0.109002 0.441259 - - 2 2 0 0 -7.299173 -3.649587 -3.649587 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + + 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 0.223234 -0.109029 -0.109029 0.441292 + + 2 2 0 0 -7.299174 -3.649587 -3.649587 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299173 -3.649587 -3.649587 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428604 -15.172104 -15.172104 19.915605 - - - Parallel integral file used 4 records with 0 large values - + 2 0 2 0 -7.299174 -3.649587 -3.649587 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -10.428600 -15.172238 -15.172238 19.915875 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -8571,81 +11680,104 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.46E-01 0.14E-01 0.2 - 3 9 0 0.19E-01 0.22E-02 0.2 - 4 12 0 0.53E-02 0.25E-03 0.1 - 5 15 0 0.13E-02 0.15E-04 0.1 - 6 18 2 0.23E-03 0.66E-06 0.2 - 7 19 3 0.37E-04 0.13E-07 0.1 + 1 3 0 0.16E+00 0.10+100 0.0 + 2 6 0 0.53E-01 0.36E-01 0.0 + 3 9 0 0.88E-02 0.13E-02 0.0 + 4 12 0 0.13E-02 0.27E-04 0.0 + 5 15 1 0.34E-03 0.92E-06 0.0 + 6 17 2 0.18E-03 0.11E-06 0.0 + 7 18 2 0.10E-03 0.24E-07 0.0 + 8 19 3 0.42E-04 0.27E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100325557399 a.u. - + + Ground state a -124.100324711537 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247258744 a.u. 6.7283 eV + Root 1 singlet a 0.247257905 a.u. 6.7282 eV ---------------------------------------------------------------------------- - Transition Moments X 0.51702 Y 1.23384 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -1.15356 - Transition Moments YY 0.00000 YZ -2.75291 ZZ 0.00000 - Dipole Oscillator Strength 0.29501 - - Occ. 4 a --- Virt. 8 a -0.08206 - Occ. 7 a --- Virt. 8 a -0.98362 - Occ. 7 a --- Virt. 12 a -0.13156 + Transition Moments X 1.07284 Y 0.79917 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -2.39371 + Transition Moments YY -0.00000 YZ -1.78308 ZZ 0.00000 + Dipole Oscillator Strength 0.2950047756 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034614 + Total Oscillator Strength 0.2950089542 + + Occ. 4 a --- Virt. 8 a -0.06028 + Occ. 4 a --- Virt. 9 a -0.05578 + Occ. 7 a --- Virt. 8 a -0.72250 + Occ. 7 a --- Virt. 9 a -0.66858 + Occ. 7 a --- Virt. 11 a -0.09700 + Occ. 7 a --- Virt. 12 a -0.09879 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247258744 a.u. 6.7283 eV + Root 2 singlet a 0.247257905 a.u. 6.7282 eV ---------------------------------------------------------------------------- - Transition Moments X -1.23384 Y 0.51702 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.75291 - Transition Moments YY 0.00000 YZ -1.15356 ZZ 0.00000 - Dipole Oscillator Strength 0.29501 - - Occ. 4 a --- Virt. 9 a 0.08206 - Occ. 7 a --- Virt. 9 a 0.98362 - Occ. 7 a --- Virt. 11 a 0.13156 + Transition Moments X -0.79917 Y 1.07285 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 1.78309 + Transition Moments YY -0.00000 YZ -2.39372 ZZ -0.00000 + Dipole Oscillator Strength 0.2950090615 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034613 + Total Oscillator Strength 0.2950132400 + + Occ. 4 a --- Virt. 8 a 0.05577 + Occ. 4 a --- Virt. 9 a -0.06026 + Occ. 7 a --- Virt. 8 a 0.66858 + Occ. 7 a --- Virt. 9 a -0.72250 + Occ. 7 a --- Virt. 11 a 0.09879 + Occ. 7 a --- Virt. 12 a -0.09700 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439229271 a.u. 11.9520 eV + Root 3 singlet a 0.439228837 a.u. 11.9520 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -1.18517 - Transition Moments XX -0.70665 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.70665 YZ 0.00000 ZZ 5.25119 - Dipole Oscillator Strength 0.41130 - - Occ. 5 a --- Virt. 8 a 0.06588 - Occ. 5 a --- Virt. 9 a 0.11875 - Occ. 6 a --- Virt. 8 a 0.11875 - Occ. 6 a --- Virt. 9 a -0.06588 - Occ. 7 a --- Virt. 10 a 0.97752 - Occ. 7 a --- Virt. 14 a 0.06860 - + Transition Moments X -0.00000 Y -0.00000 Z -1.18513 + Transition Moments XX -0.70668 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.70668 YZ 0.00000 ZZ 5.25114 + Dipole Oscillator Strength 0.4112751388 + Electric Quadrupole 0.0000053390 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4112804778 + + Occ. 5 a --- Virt. 8 a 0.13581 + Occ. 6 a --- Virt. 9 a 0.13581 + Occ. 7 a --- Virt. 10 a 0.97752 + Occ. 7 a --- Virt. 14 a 0.06860 + Target root = 1 Target symmetry = none - Ground state energy = -124.100325557399 - Excitation energy = 0.247258744080 - Excited state energy = -123.853066813319 - - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet - + Ground state energy = -124.100324711537 + Excitation energy = 0.247257904527 + Excited state energy = -123.853066807010 + + stored tddft:energy -123.853066807010 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + + CI vectors are stored in /scratch/bf_cis.civecs_singlet + + NWChem TDDFT Gradient Module ---------------------------- - - - ./bf_cis.civecs_singlet + + + /scratch/bf_cis.civecs_singlet + + + CIS/6-31G* BF Optimization - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 41.2s wall: 57.0s - -TDDFT Energy Check( 1) = 0.24725874407979 + Singlet roots 1 + + Start at time cpu: 10.0s wall: 11.6s + + nroot: 1 +TDDFT Energy Check( 1) = 0.24725790452690 Iterative solution of linear equations @@ -8654,20 +11786,38 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 57.8 + Start time 11.7 iter nsub residual time ---- ------ -------- --------- - 1 1 2.91D-02 57.9 - 2 2 1.89D-02 58.0 - 3 3 6.01D-03 58.2 - 4 4 6.76D-04 58.3 - 5 5 7.01D-05 58.5 - Dipole Moment X 0.00000 Y 0.00000 Z -0.62850 - + 1 1 2.60D-02 11.7 + 2 2 1.89D-02 11.8 + 3 3 5.94D-03 11.8 + 4 4 6.76D-04 11.8 + 5 5 6.63D-05 11.8 + + 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 0.000000 + 1 0 0 1 -0.187246 + + 2 2 0 0 -8.267034 + 2 1 1 0 -0.982697 + 2 1 0 1 -0.000000 + 2 0 2 0 -7.679824 + 2 0 1 1 -0.000000 + 2 0 0 2 -8.485756 + + No. of electrons (tr(P*S)): 0.1400000E+02 - + Root 1 @@ -8676,25 +11826,25 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 B 0.000000 0.000000 -1.568103 0.000000 0.000000 -0.000506 - 2 F 0.000000 0.000000 0.920197 0.000000 0.000000 0.000506 - - TDDFT Gradient time cpu: 2.0s wall: 2.3s + 1 B -0.000000 0.000000 -1.568112 0.000000 0.000000 -0.000512 + 2 F 0.000000 -0.000000 0.920206 -0.000000 -0.000000 0.000512 + + TDDFT Gradient time cpu: 0.3s wall: 0.3s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -123.85306681 4.0D-09 0.00051 0.00029 0.00000 0.00001 59.3 +@ 9 -123.85306681 2.8D-09 0.00051 0.00030 0.00000 0.00001 11.9 ok ok ok Restricting overall step due to uphill motion. alpha= 0.70 - + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -8706,7 +11856,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8721,20 +11871,20 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -8743,269 +11893,409 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 43.3 - Time prior to 1st pass: 43.3 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 12.0 + Time prior to 1st pass: 12.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003634733 -1.42D+02 2.14D-05 5.27D-07 43.3 - d= 0,ls=0.0,diis 2 -124.1003635322 -5.90D-08 5.47D-06 2.95D-08 43.3 + d= 0,ls=0.0,diis 1 -124.1003627976 -1.42D+02 2.15D-05 5.32D-07 12.0 + d= 0,ls=0.0,diis 2 -124.1003628570 -5.95D-08 5.49D-06 2.98D-08 12.0 - Total DFT energy = -124.100363532228 - One electron energy = -207.654135862133 - Coulomb energy = 79.382106043765 - Exchange-Corr. energy = -13.918457395215 - Nuclear repulsion energy = 18.090123681355 + Total DFT energy = -124.100362857046 + One electron energy = -207.653963175539 + Coulomb energy = 79.382029226595 + Exchange-Corr. energy = -13.918454671496 + Nuclear repulsion energy = 18.090025763394 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636065D+01 - MO Center= -6.6D-19, 1.1D-19, 4.9D-01, r^2= 1.2D-02 + MO Center= 1.5D-19, 2.0D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.703978D+00 - MO Center= 5.0D-18, 3.8D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.703979D+00 + MO Center= 2.0D-20, 4.7D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659553D+00 - MO Center= 2.4D-17, -2.6D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659550D+00 + MO Center= 5.8D-16, 9.2D-17, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537239 2 F s 21 0.394995 2 F s - 16 -0.224183 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.177479D-01 - MO Center= -5.4D-17, -4.4D-17, 4.3D-01, r^2= 5.6D-01 + 17 0.537239 2 F s 21 0.394998 2 F s + 16 -0.224183 2 F s 5 0.099089 1 B pz + 2 0.071985 1 B s 20 -0.069904 2 F pz + 1 -0.056884 1 B s 30 0.042944 2 F dzz + 15 0.033619 1 B dzz 25 0.028428 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.177446D-01 + MO Center= -1.7D-16, 1.4D-16, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585234 2 F pz 24 0.345864 2 F pz - 21 0.241092 2 F s 2 -0.195525 1 B s - 5 -0.190012 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.108972D-01 - MO Center= 2.3D-18, 2.9D-17, 4.1D-01, r^2= 5.2D-01 + 20 0.585233 2 F pz 24 0.345866 2 F pz + 21 0.241089 2 F s 2 -0.195525 1 B s + 5 -0.190010 1 B pz 17 0.113506 2 F s + 1 0.110226 1 B s 6 -0.073112 1 B s + 16 -0.054706 2 F s 15 -0.048366 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.108944D-01 + MO Center= 4.9D-16, 1.7D-15, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.571590 2 F py 23 0.406778 2 F py - 18 -0.278199 2 F px 22 -0.197983 2 F px - - Vector 6 Occ=2.000000D+00 E=-7.108972D-01 - MO Center= -3.3D-17, -7.7D-18, 4.1D-01, r^2= 5.2D-01 + 18 0.629136 2 F px 22 0.447732 2 F px + 3 0.109042 1 B px 19 -0.091090 2 F py + 23 -0.064825 2 F py 12 0.052841 1 B dxz + 7 0.052031 1 B px 27 -0.048429 2 F dxz + + Vector 6 Occ=2.000000D+00 E=-7.108944D-01 + MO Center= -1.8D-17, -5.3D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.571590 2 F px 22 0.406778 2 F px - 19 0.278199 2 F py 23 0.197983 2 F py - - Vector 7 Occ=2.000000D+00 E=-3.996962D-01 - MO Center= -1.7D-17, -2.1D-17, -1.2D+00, r^2= 1.2D+00 + 19 0.629136 2 F py 23 0.447732 2 F py + 4 0.109042 1 B py 18 0.091090 2 F px + 22 0.064825 2 F px 14 0.052841 1 B dyz + 8 0.052031 1 B py 29 -0.048429 2 F dyz + + Vector 7 Occ=2.000000D+00 E=-3.996972D-01 + MO Center= -1.6D-15, 3.3D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688375 1 B s 5 -0.301496 1 B pz - 2 0.286965 1 B s 1 -0.185443 1 B s - 20 0.162988 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.220015D-01 - MO Center= 4.3D-17, 1.4D-18, -8.4D-01, r^2= 2.0D+00 + 6 0.688373 1 B s 5 -0.301495 1 B pz + 2 0.286966 1 B s 1 -0.185443 1 B s + 20 0.162990 2 F pz 9 -0.141860 1 B pz + 24 0.122490 2 F pz 21 -0.094151 2 F s + 17 -0.047930 2 F s 15 -0.027457 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.220001D-01 + MO Center= -3.2D-17, -2.8D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.733061 1 B py 4 0.385906 1 B py - 23 -0.257264 2 F py 19 -0.204214 2 F py - 7 0.161333 1 B px - - Vector 9 Occ=0.000000D+00 E= 1.220015D-01 - MO Center= 1.0D-16, -3.2D-16, -8.4D-01, r^2= 2.0D+00 + 8 0.734691 1 B py 4 0.386766 1 B py + 23 -0.257835 2 F py 19 -0.204668 2 F py + 7 0.153727 1 B px 3 0.080927 1 B px + 22 -0.053950 2 F px 18 -0.042825 2 F px + + Vector 9 Occ=0.000000D+00 E= 1.220001D-01 + MO Center= 3.0D-15, 1.2D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.733061 1 B px 3 0.385906 1 B px - 22 -0.257264 2 F px 18 -0.204214 2 F px - 8 -0.161333 1 B py - - Vector 10 Occ=0.000000D+00 E= 2.949593D-01 - MO Center= 2.1D-18, 8.8D-18, -6.0D-01, r^2= 3.1D+00 + 7 0.734691 1 B px 3 0.386766 1 B px + 22 -0.257835 2 F px 18 -0.204668 2 F px + 8 -0.153727 1 B py 4 -0.080927 1 B py + 23 0.053950 2 F py 19 0.042825 2 F py + + Vector 10 Occ=0.000000D+00 E= 2.949586D-01 + MO Center= -5.4D-16, 1.4D-15, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.338085 2 F s 9 1.310040 1 B pz - 6 1.006003 1 B s 24 0.340966 2 F pz - 5 0.172925 1 B pz 2 -0.157746 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.136174D-01 - MO Center= -2.8D-16, 2.2D-18, -8.2D-01, r^2= 2.1D+00 + 21 -1.338076 2 F s 9 1.310036 1 B pz + 6 1.005995 1 B s 24 0.340969 2 F pz + 5 0.172927 1 B pz 2 -0.157744 1 B s + 20 0.113458 2 F pz 16 0.097140 2 F s + 25 0.097506 2 F dxx 28 0.097506 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.136171D-01 + MO Center= -7.0D-14, 8.8D-15, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.192533 1 B px 7 -1.082604 1 B px - - Vector 12 Occ=0.000000D+00 E= 6.136174D-01 - MO Center= 6.3D-17, -1.9D-15, -8.2D-01, r^2= 2.1D+00 + 3 1.182979 1 B px 7 -1.073931 1 B px + 4 -0.151255 1 B py 8 0.137312 1 B py + 27 -0.101119 2 F dxz 22 0.039360 2 F px + 12 0.039074 1 B dxz 18 -0.031193 2 F px + + Vector 12 Occ=0.000000D+00 E= 6.136171D-01 + MO Center= 3.9D-15, 3.2D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.192533 1 B py 8 -1.082604 1 B py - - Vector 13 Occ=0.000000D+00 E= 6.198601D-01 - MO Center= 1.8D-16, 1.9D-15, -1.4D+00, r^2= 2.1D+00 + 4 1.182979 1 B py 8 -1.073931 1 B py + 3 0.151255 1 B px 7 -0.137312 1 B px + 29 -0.101119 2 F dyz 23 0.039360 2 F py + 14 0.039074 1 B dyz 19 -0.031193 2 F py + + Vector 13 Occ=0.000000D+00 E= 6.198592D-01 + MO Center= 6.5D-14, -4.2D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.660852 1 B s 2 -1.480629 1 B s - 5 0.521558 1 B pz 9 -0.441825 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.037434D-01 - MO Center= -1.0D-16, 6.6D-18, -4.3D-01, r^2= 1.3D+00 + 6 1.660856 1 B s 2 -1.480633 1 B s + 5 0.521552 1 B pz 9 -0.441820 1 B pz + 21 -0.135928 2 F s 10 -0.103113 1 B dxx + 13 -0.103113 1 B dyy 20 -0.064595 2 F pz + 15 -0.062699 1 B dzz 1 0.040640 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.037360D-01 + MO Center= 5.4D-16, 6.8D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.078778 1 B pz 2 0.781587 1 B s - 9 -0.782905 1 B pz 6 -0.574062 1 B s - 20 0.398801 2 F pz 21 0.332295 2 F s - 15 -0.226112 1 B dzz 17 -0.224149 2 F s - 24 0.200849 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324266D+00 - MO Center= 1.7D-16, -3.8D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.078783 1 B pz 2 0.781584 1 B s + 9 -0.782914 1 B pz 6 -0.574063 1 B s + 20 0.398799 2 F pz 21 0.332303 2 F s + 15 -0.226106 1 B dzz 17 -0.224148 2 F s + 24 0.200849 2 F pz 10 0.109275 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324268D+00 + MO Center= -3.1D-16, 9.2D-17, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.140535 2 F s 17 -1.189236 2 F s - 24 1.127300 2 F pz 25 -0.583905 2 F dxx - 28 -0.583905 2 F dyy 30 -0.582850 2 F dzz - 20 -0.542798 2 F pz 2 0.538333 1 B s - 5 0.510154 1 B pz 15 0.506180 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455983D+00 - MO Center= 2.8D-16, -4.7D-16, -2.1D-01, r^2= 1.2D+00 + 21 2.140573 2 F s 17 -1.189247 2 F s + 24 1.127282 2 F pz 25 -0.583910 2 F dxx + 28 -0.583910 2 F dyy 30 -0.582855 2 F dzz + 20 -0.542797 2 F pz 2 0.538313 1 B s + 5 0.510139 1 B pz 15 0.506179 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455980D+00 + MO Center= -3.3D-15, -2.1D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.024098 1 B dyz 19 -0.727101 2 F py - 23 0.642776 2 F py 29 -0.236769 2 F dyz - - Vector 17 Occ=0.000000D+00 E= 1.455983D+00 - MO Center= -3.5D-16, 1.5D-15, -2.1D-01, r^2= 1.2D+00 + 14 1.012561 1 B dyz 19 -0.718891 2 F py + 23 0.635514 2 F py 29 -0.234106 2 F dyz + 12 0.159882 1 B dxz 4 -0.117501 1 B py + 18 -0.113512 2 F px 22 0.100347 2 F px + 8 -0.087261 1 B py 27 -0.036965 2 F dxz + + Vector 17 Occ=0.000000D+00 E= 1.455980D+00 + MO Center= 1.3D-14, 3.6D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.024098 1 B dxz 18 -0.727101 2 F px - 22 0.642776 2 F px 27 -0.236769 2 F dxz - + 12 1.012561 1 B dxz 18 -0.718891 2 F px + 22 0.635514 2 F px 27 -0.234106 2 F dxz + 14 -0.159882 1 B dyz 3 -0.117501 1 B px + 19 0.113512 2 F py 23 -0.100347 2 F py + 7 -0.087261 1 B px 29 0.036965 2 F dyz + + Vector 18 Occ=0.000000D+00 E= 1.466453D+00 + MO Center= -4.2D-15, 4.2D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.764796 1 B dxx 13 -0.764796 1 B dyy + 11 -0.613982 1 B dxy 25 0.173946 2 F dxx + 28 -0.173946 2 F dyy 26 -0.139645 2 F dxy + + Vector 19 Occ=0.000000D+00 E= 1.466453D+00 + MO Center= -4.8D-15, -3.4D-14, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.529592 1 B dxy 26 0.347891 2 F dxy + 10 0.306991 1 B dxx 13 -0.306991 1 B dyy + 25 0.069822 2 F dxx 28 -0.069822 2 F dyy + + Vector 20 Occ=0.000000D+00 E= 1.611898D+00 + MO Center= -2.4D-16, 4.5D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.082901 1 B dyz 23 -0.963089 2 F py + 19 0.592441 2 F py 29 -0.564057 2 F dyz + 8 0.312998 1 B py 12 0.176470 1 B dxz + 22 -0.156946 2 F px 18 0.096545 2 F px + 4 -0.092460 1 B py 27 -0.091919 2 F dxz + + Vector 21 Occ=0.000000D+00 E= 1.611898D+00 + MO Center= -1.1D-15, -3.4D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.082901 1 B dxz 22 -0.963089 2 F px + 18 0.592441 2 F px 27 -0.564057 2 F dxz + 7 0.312998 1 B px 14 -0.176470 1 B dyz + 23 0.156946 2 F py 19 -0.096545 2 F py + 3 -0.092460 1 B px 29 0.091919 2 F dyz + + Vector 22 Occ=0.000000D+00 E= 1.878364D+00 + MO Center= 1.1D-16, -1.6D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.580308 2 F s 17 -1.896910 2 F s + 30 -1.164525 2 F dzz 6 -1.120535 1 B s + 24 -1.046690 2 F pz 9 -0.884291 1 B pz + 25 -0.515261 2 F dxx 28 -0.515261 2 F dyy + 5 -0.371729 1 B pz 15 -0.302129 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.104399D+00 + MO Center= 4.2D-17, -1.2D-16, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956447 1 B dzz 20 0.684756 2 F pz + 10 -0.660132 1 B dxx 13 -0.660132 1 B dyy + 21 -0.511279 2 F s 6 0.347198 1 B s + 9 0.306860 1 B pz 2 0.253907 1 B s + 5 0.216859 1 B pz 24 -0.197902 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139223D+00 + MO Center= -2.1D-18, -7.9D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.837000 2 F dxx 28 -0.837000 2 F dyy + 26 -0.312771 2 F dxy 10 -0.279765 1 B dxx + 13 0.279765 1 B dyy 11 0.104543 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139223D+00 + MO Center= -1.0D-16, -4.2D-15, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.674000 2 F dxy 11 -0.559530 1 B dxy + 25 0.156385 2 F dxx 28 -0.156385 2 F dyy + 10 -0.052271 1 B dxx 13 0.052271 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.626905D+00 + MO Center= -5.0D-17, 5.2D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868354 2 F dyz 14 1.418586 1 B dyz + 23 -0.537858 2 F py 4 0.333357 1 B py + 27 0.230657 2 F dxz 12 0.175131 1 B dxz + 19 0.168478 2 F py 8 0.116096 1 B py + 22 -0.066401 2 F px 3 0.041155 1 B px + + Vector 27 Occ=0.000000D+00 E= 2.626905D+00 + MO Center= 1.5D-16, 5.8D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.868354 2 F dxz 12 1.418586 1 B dxz + 22 -0.537858 2 F px 3 0.333357 1 B px + 29 -0.230657 2 F dyz 14 -0.175131 1 B dyz + 18 0.168478 2 F px 7 0.116096 1 B px + 23 0.066401 2 F py 4 -0.041155 1 B py + + Vector 28 Occ=0.000000D+00 E= 3.496687D+00 + MO Center= 4.8D-19, -1.7D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.697905 2 F s 24 -2.054063 2 F pz + 5 -1.957425 1 B pz 30 1.504665 2 F dzz + 15 -1.295469 1 B dzz 2 -1.286438 1 B s + 17 -1.074201 2 F s 25 -0.602654 2 F dxx + 28 -0.602654 2 F dyy 6 -0.228405 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668504D+00 + MO Center= -1.8D-17, 5.8D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.203744 1 B s 15 -2.315610 1 B dzz + 10 -1.985853 1 B dxx 13 -1.985853 1 B dyy + 1 -0.464364 1 B s 6 0.270336 1 B s + 5 -0.243881 1 B pz 24 -0.232395 2 F pz + 20 -0.163635 2 F pz 30 0.148418 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445698D+00 + MO Center= 6.9D-18, 1.5D-17, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.612489 2 F s 25 -2.839224 2 F dxx + 28 -2.839224 2 F dyy 30 -2.193132 2 F dzz + 17 -1.982997 2 F s 24 -1.154692 2 F pz + 6 -0.984201 1 B s 9 -0.792202 1 B pz + 16 -0.672756 2 F s 5 -0.603557 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00718224 + x = 0.00000000 y = -0.00000000 z = 0.00718404 moments of inertia (a.u.) ------------------ - 43.130672446468 0.000000000000 0.000000000000 - 0.000000000000 43.130672446468 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.131139364424 0.000000000000 -0.000000000000 + 0.000000000000 43.131139364424 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + 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 0.224147 -0.107801 -0.107801 0.439748 - - 2 2 0 0 -7.299129 -3.649565 -3.649565 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299129 -3.649565 -3.649565 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428749 -15.166089 -15.166089 19.903430 - - - Parallel integral file used 4 records with 0 large values - + 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 0 1 0.224131 -0.107822 -0.107822 0.439775 + + 2 2 0 0 -7.299130 -3.649565 -3.649565 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -7.299130 -3.649565 -3.649565 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -10.428745 -15.166196 -15.166196 19.903647 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -9020,110 +12310,126 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.46E-01 0.14E-01 0.2 - 3 9 0 0.19E-01 0.22E-02 0.2 - 4 12 0 0.52E-02 0.25E-03 0.2 - 5 15 0 0.13E-02 0.15E-04 0.2 - 6 18 2 0.23E-03 0.66E-06 0.2 - 7 19 3 0.37E-04 0.12E-07 0.1 + 1 3 0 0.17E+00 0.10+100 0.0 + 2 6 0 0.57E-01 0.40E-01 0.0 + 3 9 0 0.19E-01 0.22E-02 0.0 + 4 12 1 0.10E-01 0.66E-03 0.0 + 5 14 1 0.13E-01 0.21E-03 0.0 + 6 16 2 0.38E-02 0.63E-04 0.0 + 7 17 2 0.10E-02 0.34E-05 0.0 + 8 18 2 0.13E-03 0.14E-06 0.0 + 9 19 3 0.81E-04 0.39E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100363532228 a.u. - + + Ground state a -124.100362857046 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247298408 a.u. 6.7293 eV + Root 1 singlet a 0.247297742 a.u. 6.7293 eV ---------------------------------------------------------------------------- - Transition Moments X -0.50682 Y -1.23823 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.13061 - Transition Moments YY 0.00000 YZ 2.76224 ZZ 0.00000 - Dipole Oscillator Strength 0.29512 - - Occ. 4 a --- Virt. 8 a 0.08088 - Occ. 7 a --- Virt. 8 a 0.96988 - Occ. 7 a --- Virt. 9 a 0.16836 - Occ. 7 a --- Virt. 11 a 0.05389 - Occ. 7 a --- Virt. 12 a 0.12754 + Transition Moments X 0.85577 Y -1.02847 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -1.90904 + Transition Moments YY -0.00000 YZ 2.29430 ZZ -0.00000 + Dipole Oscillator Strength 0.2951233175 + Electric Quadrupole 0.0000007174 + Magnetic Dipole 0.0000034614 + Total Oscillator Strength 0.2951274964 + + Occ. 4 a --- Virt. 8 a 0.05101 + Occ. 4 a --- Virt. 9 a -0.06431 + Occ. 7 a --- Virt. 8 a 0.61170 + Occ. 7 a --- Virt. 9 a -0.77126 + Occ. 7 a --- Virt. 11 a -0.10135 + Occ. 7 a --- Virt. 12 a 0.09435 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247298408 a.u. 6.7293 eV + Root 2 singlet a 0.247297743 a.u. 6.7293 eV ---------------------------------------------------------------------------- - Transition Moments X 1.23823 Y -0.50682 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -2.76224 - Transition Moments YY 0.00000 YZ 1.13061 ZZ 0.00000 - Dipole Oscillator Strength 0.29512 - - Occ. 4 a --- Virt. 9 a -0.08088 - Occ. 7 a --- Virt. 8 a 0.16836 - Occ. 7 a --- Virt. 9 a -0.96988 - Occ. 7 a --- Virt. 11 a -0.12754 - Occ. 7 a --- Virt. 12 a 0.05389 + Transition Moments X 1.02846 Y 0.85574 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -2.29431 + Transition Moments YY -0.00000 YZ -1.90904 ZZ -0.00000 + Dipole Oscillator Strength 0.2951132851 + Electric Quadrupole 0.0000007174 + Magnetic Dipole 0.0000034616 + Total Oscillator Strength 0.2951174642 + + Occ. 4 a --- Virt. 8 a -0.06433 + Occ. 4 a --- Virt. 9 a -0.05101 + Occ. 7 a --- Virt. 8 a -0.77125 + Occ. 7 a --- Virt. 9 a -0.61170 + Occ. 7 a --- Virt. 11 a -0.09434 + Occ. 7 a --- Virt. 12 a -0.10135 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439251586 a.u. 11.9526 eV + Root 3 singlet a 0.439251253 a.u. 11.9526 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -1.18520 - Transition Moments XX -0.70689 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.70689 YZ 0.00000 ZZ 5.25077 - Dipole Oscillator Strength 0.41134 - - Occ. 5 a --- Virt. 8 a 0.10630 - Occ. 5 a --- Virt. 9 a -0.08414 - Occ. 6 a --- Virt. 8 a 0.08414 - Occ. 6 a --- Virt. 9 a 0.10630 - Occ. 7 a --- Virt. 10 a 0.97759 - Occ. 7 a --- Virt. 14 a 0.06845 - + Transition Moments X 0.00000 Y 0.00000 Z -1.18519 + Transition Moments XX -0.70688 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.70688 YZ 0.00000 ZZ 5.25079 + Dipole Oscillator Strength 0.4113385884 + Electric Quadrupole 0.0000053395 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4113439279 + + Occ. 5 a --- Virt. 9 a 0.13531 + Occ. 6 a --- Virt. 8 a 0.13531 + Occ. 7 a --- Virt. 10 a 0.97759 + Occ. 7 a --- Virt. 14 a 0.06845 + Target root = 1 Target symmetry = none - Ground state energy = -124.100363532228 - Excitation energy = 0.247298407944 - Excited state energy = -123.853065124284 + Ground state energy = -124.100362857046 + Excitation energy = 0.247297741855 + Excited state energy = -123.853065115191 + + stored tddft:energy -123.853065115191 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet + CI vectors are stored in /scratch/bf_cis.civecs_singlet Line search: step= 0.70 grad=-5.5D-07 hess= 4.2D-06 energy= -123.853065 mode=bracket - new step= 0.06 predicted energy= -123.853067 + new step= 0.07 predicted energy= -123.853067 -------- Step 10 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 B 5.0000 0.00000000 0.00000000 -0.82978612 - 2 F 9.0000 0.00000000 0.00000000 0.48692898 - + 1 B 5.0000 -0.00000000 0.00000000 -0.82979027 + 2 F 9.0000 0.00000000 -0.00000000 0.48693313 + Atomic Mass ----------- - + B 11.009310 F 18.998400 + - - Effective nuclear repulsion energy (a.u.) 18.0851394049 + Effective nuclear repulsion energy (a.u.) 18.0850255310 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4411191290 - - + 0.0000000000 -0.0000000000 0.4411504637 + + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -9135,7 +12441,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9150,20 +12456,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -9172,275 +12478,411 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 44.5 - Time prior to 1st pass: 44.5 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 12.4 + Time prior to 1st pass: 12.4 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003290255 -1.42D+02 1.88D-05 3.85D-07 44.5 - d= 0,ls=0.0,diis 2 -124.1003290694 -4.39D-08 4.74D-06 1.56D-08 44.6 + d= 0,ls=0.0,diis 1 -124.1003282355 -1.42D+02 1.88D-05 3.87D-07 12.4 + d= 0,ls=0.0,diis 2 -124.1003282796 -4.41D-08 4.76D-06 1.57D-08 12.4 - Total DFT energy = -124.100329069354 - One electron energy = -207.644712063536 - Coulomb energy = 79.377467525606 - Exchange-Corr. energy = -13.918223936293 - Nuclear repulsion energy = 18.085139404869 + Total DFT energy = -124.100328279643 + One electron energy = -207.644508947789 + Coulomb energy = 79.377375564998 + Exchange-Corr. energy = -13.918220427859 + Nuclear repulsion energy = 18.085025531007 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636066D+01 - MO Center= 2.3D-18, 1.2D-18, 4.9D-01, r^2= 1.2D-02 + MO Center= -7.3D-19, -7.5D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.704081D+00 - MO Center= -3.4D-18, -2.2D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.704083D+00 + MO Center= -1.4D-18, -1.7D-19, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659408D+00 - MO Center= 2.6D-17, -2.9D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659404D+00 + MO Center= 1.2D-15, 1.3D-15, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537232 2 F s 21 0.395148 2 F s - 16 -0.224191 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.176337D-01 - MO Center= -1.5D-17, 1.8D-17, 4.3D-01, r^2= 5.6D-01 + 17 0.537232 2 F s 21 0.395151 2 F s + 16 -0.224191 2 F s 5 0.098993 1 B pz + 2 0.071921 1 B s 20 -0.069843 2 F pz + 1 -0.056835 1 B s 30 0.042935 2 F dzz + 15 0.033586 1 B dzz 25 0.028416 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.176301D-01 + MO Center= -1.8D-16, 7.8D-17, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585190 2 F pz 24 0.345943 2 F pz - 21 0.240935 2 F s 2 -0.195527 1 B s - 5 -0.189923 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.107997D-01 - MO Center= 3.1D-17, 4.4D-19, 4.1D-01, r^2= 5.2D-01 + 20 0.585189 2 F pz 24 0.345945 2 F pz + 21 0.240932 2 F s 2 -0.195527 1 B s + 5 -0.189921 1 B pz 17 0.113474 2 F s + 1 0.110221 1 B s 6 -0.073193 1 B s + 16 -0.054689 2 F s 15 -0.048337 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.107966D-01 + MO Center= -1.3D-16, 4.4D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.532783 2 F px 22 0.379184 2 F px - 19 -0.346790 2 F py 23 -0.246812 2 F py - - Vector 6 Occ=2.000000D+00 E=-7.107997D-01 - MO Center= -1.8D-17, 5.8D-17, 4.1D-01, r^2= 5.2D-01 + 18 0.607815 2 F px 22 0.432586 2 F px + 19 0.186230 2 F py 23 0.132541 2 F py + 3 0.105295 1 B px 12 0.051031 1 B dxz + 7 0.050291 1 B px 27 -0.046771 2 F dxz + 4 0.032262 1 B py + + Vector 6 Occ=2.000000D+00 E=-7.107966D-01 + MO Center= 6.0D-16, -2.5D-15, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.532783 2 F py 23 0.379184 2 F py - 18 0.346790 2 F px 22 0.246812 2 F px - - Vector 7 Occ=2.000000D+00 E=-3.997482D-01 - MO Center= 2.6D-17, -9.5D-18, -1.2D+00, r^2= 1.2D+00 + 19 0.607815 2 F py 23 0.432586 2 F py + 18 -0.186230 2 F px 22 -0.132541 2 F px + 4 0.105295 1 B py 14 0.051031 1 B dyz + 8 0.050291 1 B py 29 -0.046771 2 F dyz + 3 -0.032262 1 B px + + Vector 7 Occ=2.000000D+00 E=-3.997494D-01 + MO Center= -3.9D-16, 2.4D-15, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688314 1 B s 5 -0.301446 1 B pz - 2 0.287023 1 B s 1 -0.185455 1 B s - 20 0.163070 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.219242D-01 - MO Center= 1.4D-18, -4.7D-17, -8.4D-01, r^2= 2.0D+00 + 6 0.688313 1 B s 5 -0.301445 1 B pz + 2 0.287025 1 B s 1 -0.185455 1 B s + 20 0.163073 2 F pz 9 -0.141864 1 B pz + 24 0.122580 2 F pz 21 -0.094115 2 F s + 17 -0.047912 2 F s 15 -0.027451 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.219226D-01 + MO Center= -2.4D-16, -1.8D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.683473 1 B px 3 0.359931 1 B px - 8 -0.309972 1 B py 22 -0.239794 2 F px - 18 -0.190384 2 F px 4 -0.163238 1 B py - - Vector 9 Occ=0.000000D+00 E= 1.219242D-01 - MO Center= 1.2D-16, 7.2D-17, -8.4D-01, r^2= 2.0D+00 + 7 0.745419 1 B px 3 0.392556 1 B px + 22 -0.261525 2 F px 18 -0.207638 2 F px + 8 0.086980 1 B py 4 0.045806 1 B py + 23 -0.030517 2 F py + + Vector 9 Occ=0.000000D+00 E= 1.219226D-01 + MO Center= -2.2D-16, 1.2D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.683473 1 B py 4 0.359931 1 B py - 7 0.309972 1 B px 23 -0.239794 2 F py - 19 -0.190384 2 F py 3 0.163238 1 B px - - Vector 10 Occ=0.000000D+00 E= 2.949136D-01 - MO Center= 1.9D-18, 5.1D-17, -6.0D-01, r^2= 3.1D+00 + 8 0.745419 1 B py 4 0.392556 1 B py + 23 -0.261525 2 F py 19 -0.207638 2 F py + 7 -0.086980 1 B px 3 -0.045806 1 B px + 22 0.030517 2 F px + + Vector 10 Occ=0.000000D+00 E= 2.949127D-01 + MO Center= 2.1D-16, -1.6D-15, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337580 2 F s 9 1.309809 1 B pz - 6 1.005618 1 B s 24 0.341138 2 F pz - 5 0.173065 1 B pz 2 -0.157658 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.135905D-01 - MO Center= 9.2D-16, -1.9D-15, -8.2D-01, r^2= 2.1D+00 + 21 -1.337569 2 F s 9 1.309804 1 B pz + 6 1.005609 1 B s 24 0.341142 2 F pz + 5 0.173068 1 B pz 2 -0.157655 1 B s + 20 0.113633 2 F pz 16 0.097129 2 F s + 25 0.097463 2 F dxx 28 0.097463 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.135900D-01 + MO Center= 1.4D-14, 6.9D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.104347 1 B py 8 -1.002625 1 B py - 3 -0.450259 1 B px 7 0.408786 1 B px - - Vector 12 Occ=0.000000D+00 E= 6.135905D-01 - MO Center= -2.6D-15, -1.0D-15, -8.2D-01, r^2= 2.1D+00 + 4 1.168144 1 B py 8 -1.060547 1 B py + 3 0.240327 1 B px 7 -0.218191 1 B px + 29 -0.099796 2 F dyz 23 0.038969 2 F py + 14 0.038632 1 B dyz 19 -0.030738 2 F py + + Vector 12 Occ=0.000000D+00 E= 6.135900D-01 + MO Center= -3.1D-14, 6.4D-15, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.104347 1 B px 7 -1.002625 1 B px - 4 0.450259 1 B py 8 -0.408786 1 B py - - Vector 13 Occ=0.000000D+00 E= 6.198172D-01 - MO Center= 1.9D-15, 2.7D-15, -1.4D+00, r^2= 2.1D+00 + 3 1.168144 1 B px 7 -1.060547 1 B px + 4 -0.240327 1 B py 8 0.218191 1 B py + 27 -0.099796 2 F dxz 22 0.038969 2 F px + 12 0.038632 1 B dxz 18 -0.030738 2 F px + + Vector 13 Occ=0.000000D+00 E= 6.198161D-01 + MO Center= 1.6D-14, -7.5D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.661031 1 B s 2 -1.480865 1 B s - 5 0.521287 1 B pz 9 -0.441591 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.033429D-01 - MO Center= -2.9D-17, 5.1D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.661036 1 B s 2 -1.480870 1 B s + 5 0.521281 1 B pz 9 -0.441585 1 B pz + 21 -0.135875 2 F s 10 -0.103102 1 B dxx + 13 -0.103102 1 B dyy 20 -0.064607 2 F pz + 15 -0.062703 1 B dzz 1 0.040639 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.033342D-01 + MO Center= 7.4D-16, -6.2D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.079008 1 B pz 2 0.781429 1 B s - 9 -0.783390 1 B pz 6 -0.574092 1 B s - 20 0.398683 2 F pz 21 0.332707 2 F s - 15 -0.225778 1 B dzz 17 -0.224092 2 F s - 24 0.200823 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324303D+00 - MO Center= -8.5D-18, -1.1D-15, 8.2D-01, r^2= 1.3D+00 + 5 1.079014 1 B pz 2 0.781425 1 B s + 9 -0.783401 1 B pz 6 -0.574093 1 B s + 20 0.398680 2 F pz 21 0.332717 2 F s + 15 -0.225770 1 B dzz 17 -0.224091 2 F s + 24 0.200823 2 F pz 10 0.109083 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324304D+00 + MO Center= -7.8D-16, 1.8D-15, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.142435 2 F s 17 -1.189812 2 F s - 24 1.126373 2 F pz 25 -0.584131 2 F dxx - 28 -0.584131 2 F dyy 30 -0.583069 2 F dzz - 20 -0.542792 2 F pz 2 0.537349 1 B s - 5 0.509392 1 B pz 15 0.506120 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455788D+00 - MO Center= 2.1D-16, -6.7D-16, -2.1D-01, r^2= 1.2D+00 + 21 2.142479 2 F s 17 -1.189826 2 F s + 24 1.126351 2 F pz 25 -0.584136 2 F dxx + 28 -0.584136 2 F dyy 30 -0.583075 2 F dzz + 20 -0.542792 2 F pz 2 0.537327 1 B s + 5 0.509374 1 B pz 15 0.506119 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455784D+00 + MO Center= -6.8D-16, -7.9D-16, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.951313 1 B dyz 19 -0.674600 2 F py - 23 0.596196 2 F py 12 0.383620 1 B dxz - 18 -0.272035 2 F px 22 0.240418 2 F px - 29 -0.220118 2 F dyz - - Vector 17 Occ=0.000000D+00 E= 1.455788D+00 - MO Center= 5.5D-17, 1.4D-15, -2.1D-01, r^2= 1.2D+00 + 14 0.987132 1 B dyz 19 -0.699979 2 F py + 23 0.618620 2 F py 12 -0.278865 1 B dxz + 29 -0.228410 2 F dyz 18 0.197744 2 F px + 22 -0.174760 2 F px 4 -0.114484 1 B py + 8 -0.084832 1 B py 27 0.064526 2 F dxz + + Vector 17 Occ=0.000000D+00 E= 1.455784D+00 + MO Center= 2.2D-15, 3.9D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.951313 1 B dxz 18 -0.674600 2 F px - 22 0.596196 2 F px 14 -0.383620 1 B dyz - 19 0.272035 2 F py 23 -0.240418 2 F py - 27 -0.220118 2 F dxz - + 12 0.987132 1 B dxz 18 -0.699979 2 F px + 22 0.618620 2 F px 14 0.278865 1 B dyz + 27 -0.228410 2 F dxz 19 -0.197744 2 F py + 23 0.174760 2 F py 3 -0.114484 1 B px + 7 -0.084832 1 B px 29 -0.064526 2 F dyz + + Vector 18 Occ=0.000000D+00 E= 1.466457D+00 + MO Center= -8.1D-16, 5.9D-16, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.820481 1 B dxy 10 0.714821 1 B dxx + 13 -0.714821 1 B dyy 26 0.186472 2 F dxy + 25 0.162458 2 F dxx 28 -0.162458 2 F dyy + + Vector 19 Occ=0.000000D+00 E= 1.466457D+00 + MO Center= 1.6D-15, -2.8D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.429642 1 B dxy 10 -0.410240 1 B dxx + 13 0.410240 1 B dyy 26 0.324916 2 F dxy + 25 -0.093236 2 F dxx 28 0.093236 2 F dyy + + Vector 20 Occ=0.000000D+00 E= 1.611928D+00 + MO Center= 6.2D-17, 5.0D-17, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.038808 1 B dyz 23 -0.924665 2 F py + 19 0.569156 2 F py 29 -0.541436 2 F dyz + 12 -0.350907 1 B dxz 22 0.312350 2 F px + 8 0.300351 1 B py 18 -0.192260 2 F px + 27 0.182896 2 F dxz 7 -0.101458 1 B px + + Vector 21 Occ=0.000000D+00 E= 1.611928D+00 + MO Center= 4.2D-15, 2.6D-15, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.038808 1 B dxz 22 -0.924665 2 F px + 18 0.569156 2 F px 27 -0.541436 2 F dxz + 14 0.350907 1 B dyz 23 -0.312350 2 F py + 7 0.300351 1 B px 19 0.192260 2 F py + 29 -0.182896 2 F dyz 8 0.101458 1 B py + + Vector 22 Occ=0.000000D+00 E= 1.878383D+00 + MO Center= 8.2D-16, -1.6D-15, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.578616 2 F s 17 -1.896500 2 F s + 30 -1.164473 2 F dzz 6 -1.120164 1 B s + 24 -1.047016 2 F pz 9 -0.883955 1 B pz + 25 -0.515105 2 F dxx 28 -0.515105 2 F dyy + 5 -0.371488 1 B pz 15 -0.301953 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.103836D+00 + MO Center= 2.1D-17, -4.2D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956389 1 B dzz 20 0.684399 2 F pz + 10 -0.660029 1 B dxx 13 -0.660029 1 B dyy + 21 -0.513798 2 F s 6 0.347863 1 B s + 9 0.307436 1 B pz 2 0.253300 1 B s + 5 0.216330 1 B pz 24 -0.197595 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139191D+00 + MO Center= 2.1D-16, 2.0D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.186288 2 F dxy 25 -0.610924 2 F dxx + 28 0.610924 2 F dyy 11 -0.396181 1 B dxy + 10 0.204028 1 B dxx 13 -0.204028 1 B dyy + + Vector 25 Occ=0.000000D+00 E= 2.139191D+00 + MO Center= -9.0D-15, -5.5D-15, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.221847 2 F dxy 25 0.593144 2 F dxx + 28 -0.593144 2 F dyy 11 -0.408056 1 B dxy + 10 -0.198090 1 B dxx 13 0.198090 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.626551D+00 + MO Center= 1.6D-15, 1.2D-15, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.844380 2 F dxz 12 1.400101 1 B dxz + 22 -0.530717 2 F px 29 0.374825 2 F dyz + 3 0.328704 1 B px 14 0.284536 1 B dyz + 18 0.166437 2 F px 7 0.114659 1 B px + 23 -0.107855 2 F py 4 0.066801 1 B py + + Vector 27 Occ=0.000000D+00 E= 2.626551D+00 + MO Center= 3.2D-17, -3.6D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.844380 2 F dyz 14 1.400101 1 B dyz + 23 -0.530717 2 F py 27 -0.374825 2 F dxz + 4 0.328704 1 B py 12 -0.284536 1 B dxz + 19 0.166437 2 F py 8 0.114659 1 B py + 22 0.107855 2 F px 3 -0.066801 1 B px + + Vector 28 Occ=0.000000D+00 E= 3.495995D+00 + MO Center= 3.4D-17, -2.7D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.697372 2 F s 24 -2.052253 2 F pz + 5 -1.955143 1 B pz 30 1.503372 2 F dzz + 2 -1.292612 1 B s 15 -1.290559 1 B dzz + 17 -1.074809 2 F s 25 -0.603191 2 F dxx + 28 -0.603191 2 F dyy 6 -0.229426 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668396D+00 + MO Center= 9.9D-18, 1.0D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.201067 1 B s 15 -2.318346 1 B dzz + 10 -1.985476 1 B dxx 13 -1.985476 1 B dyy + 1 -0.464676 1 B s 6 0.269945 1 B s + 5 -0.248045 1 B pz 24 -0.236880 2 F pz + 20 -0.163301 2 F pz 30 0.152118 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445312D+00 + MO Center= -8.7D-18, -1.1D-17, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.609904 2 F s 25 -2.838776 2 F dxx + 28 -2.838776 2 F dyy 30 -2.193053 2 F dzz + 17 -1.982243 2 F s 24 -1.154019 2 F pz + 6 -0.983885 1 B s 9 -0.791953 1 B pz + 16 -0.672674 2 F s 5 -0.603060 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00727350 + x = 0.00000000 y = -0.00000000 z = 0.00727559 moments of inertia (a.u.) ------------------ - 43.154449406695 0.000000000000 0.000000000000 - 0.000000000000 43.154449406695 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.154992859537 0.000000000000 -0.000000000000 + 0.000000000000 43.154992859537 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - - 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 0.223337 -0.108891 -0.108891 0.441119 - - 2 2 0 0 -7.299167 -3.649584 -3.649584 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299167 -3.649584 -3.649584 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428633 -15.171557 -15.171557 19.914481 - - - Parallel integral file used 4 records with 0 large values - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + + 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 0.223319 -0.108916 -0.108916 0.441150 + + 2 2 0 0 -7.299168 -3.649584 -3.649584 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -7.299168 -3.649584 -3.649584 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -10.428629 -15.171682 -15.171682 19.914734 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -9455,81 +12897,99 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.1 - 2 6 0 0.46E-01 0.14E-01 0.1 - 3 9 0 0.19E-01 0.22E-02 0.2 - 4 12 0 0.53E-02 0.25E-03 0.2 - 5 15 0 0.13E-02 0.15E-04 0.2 - 6 18 2 0.23E-03 0.66E-06 0.2 - 7 19 3 0.37E-04 0.13E-07 0.1 + 1 3 0 0.16E+00 0.10+100 0.0 + 2 6 0 0.42E-01 0.16E-01 0.0 + 3 9 0 0.20E-01 0.21E-02 0.0 + 4 12 0 0.94E-02 0.67E-03 0.0 + 5 15 1 0.12E-01 0.22E-03 0.0 + 6 17 2 0.38E-02 0.61E-04 0.0 + 7 18 2 0.10E-02 0.42E-05 0.0 + 8 19 2 0.16E-03 0.15E-06 0.0 + 9 20 3 0.30E-04 0.50E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100329069354 a.u. - + + Ground state a -124.100328279643 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247261131 a.u. 6.7283 eV + Root 1 singlet a 0.247260344 a.u. 6.7283 eV ---------------------------------------------------------------------------- - Transition Moments X -1.23249 Y 0.52030 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.74983 - Transition Moments YY 0.00000 YZ -1.16086 ZZ 0.00000 - Dipole Oscillator Strength 0.29502 - - Occ. 4 a --- Virt. 8 a 0.08208 - Occ. 7 a --- Virt. 8 a 0.98404 - Occ. 7 a --- Virt. 11 a -0.09802 - Occ. 7 a --- Virt. 12 a 0.09778 + Transition Moments X 1.33059 Y 0.13880 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -2.96873 + Transition Moments YY -0.00000 YZ -0.30968 ZZ 0.00000 + Dipole Oscillator Strength 0.2950203008 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034613 + Total Oscillator Strength 0.2950244793 + + Occ. 4 a --- Virt. 8 a -0.08211 + Occ. 7 a --- Virt. 8 a -0.98431 + Occ. 7 a --- Virt. 12 a -0.13199 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247261131 a.u. 6.7283 eV + Root 2 singlet a 0.247260344 a.u. 6.7283 eV ---------------------------------------------------------------------------- - Transition Moments X -0.52030 Y -1.23249 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.16086 - Transition Moments YY 0.00000 YZ 2.74983 ZZ 0.00000 - Dipole Oscillator Strength 0.29502 - - Occ. 4 a --- Virt. 9 a 0.08208 - Occ. 7 a --- Virt. 9 a 0.98404 - Occ. 7 a --- Virt. 11 a 0.09778 - Occ. 7 a --- Virt. 12 a 0.09802 + Transition Moments X 0.13880 Y -1.33059 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.30968 + Transition Moments YY 0.00000 YZ 2.96873 ZZ 0.00000 + Dipole Oscillator Strength 0.2950212686 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034614 + Total Oscillator Strength 0.2950254472 + + Occ. 4 a --- Virt. 9 a 0.08211 + Occ. 7 a --- Virt. 9 a 0.98431 + Occ. 7 a --- Virt. 11 a 0.13198 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439230301 a.u. 11.9521 eV + Root 3 singlet a 0.439229897 a.u. 11.9521 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -1.18518 - Transition Moments XX -0.70668 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.70668 YZ 0.00000 ZZ 5.25119 - Dipole Oscillator Strength 0.41131 - - Occ. 5 a --- Virt. 8 a 0.13422 - Occ. 6 a --- Virt. 9 a 0.13422 - Occ. 7 a --- Virt. 10 a 0.97753 - Occ. 7 a --- Virt. 14 a 0.06859 - + Transition Moments X -0.00000 Y -0.00000 Z -1.18518 + Transition Moments XX -0.70667 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.70667 YZ 0.00000 ZZ 5.25122 + Dipole Oscillator Strength 0.4113074931 + Electric Quadrupole 0.0000053391 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4113128322 + + Occ. 5 a --- Virt. 8 a 0.13355 + Occ. 6 a --- Virt. 9 a 0.13355 + Occ. 7 a --- Virt. 10 a 0.97753 + Occ. 7 a --- Virt. 14 a 0.06859 + Target root = 1 Target symmetry = none - Ground state energy = -124.100329069354 - Excitation energy = 0.247261131193 - Excited state energy = -123.853067938161 - - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet - + Ground state energy = -124.100328279643 + Excitation energy = 0.247260344259 + Excited state energy = -123.853067935383 + + stored tddft:energy -123.853067935383 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + + CI vectors are stored in /scratch/bf_cis.civecs_singlet + + NWChem TDDFT Gradient Module ---------------------------- - - - ./bf_cis.civecs_singlet + + + /scratch/bf_cis.civecs_singlet + + + CIS/6-31G* BF Optimization - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 45.7s wall: 63.1s - -TDDFT Energy Check( 1) = 0.24726113119259 + Singlet roots 1 + + Start at time cpu: 11.1s wall: 12.8s + + nroot: 1 +TDDFT Energy Check( 1) = 0.24726034425933 Iterative solution of linear equations @@ -9538,20 +12998,38 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 63.8 + Start time 12.9 iter nsub residual time ---- ------ -------- --------- - 1 1 3.21D-02 63.9 - 2 2 1.89D-02 64.1 - 3 3 6.00D-03 64.2 - 4 4 6.76D-04 64.4 - 5 5 7.89D-05 64.5 - Dipole Moment X 0.00000 Y 0.00000 Z -0.62832 - + 1 1 3.22D-02 13.0 + 2 2 1.89D-02 13.0 + 3 3 6.10D-03 13.0 + 4 4 6.76D-04 13.0 + 5 5 7.89D-05 13.1 + + 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 -0.187215 + + 2 2 0 0 -8.976941 + 2 1 1 0 -0.211676 + 2 1 0 1 0.000000 + 2 0 2 0 -6.969856 + 2 0 1 1 0.000000 + 2 0 0 2 -8.485791 + + No. of electrons (tr(P*S)): 0.1400000E+02 - + Root 1 @@ -9560,24 +13038,24 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 B 0.000000 0.000000 -1.568068 0.000000 0.000000 -0.000474 - 2 F 0.000000 0.000000 0.920162 0.000000 0.000000 0.000474 - - TDDFT Gradient time cpu: 2.0s wall: 2.3s + 1 B -0.000000 0.000000 -1.568076 0.000000 0.000000 -0.000481 + 2 F 0.000000 -0.000000 0.920170 -0.000000 -0.000000 0.000481 + + TDDFT Gradient time cpu: 0.3s wall: 0.3s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -123.85306794 -1.1D-06 0.00047 0.00027 0.00002 0.00003 65.3 +@ 10 -123.85306794 -1.1D-06 0.00048 0.00028 0.00002 0.00004 13.2 ok ok ok - + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -9589,7 +13067,7 @@ Iterative solution of linear equations Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9604,20 +13082,20 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -9626,267 +13104,395 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 47.7 - Time prior to 1st pass: 47.7 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 13.2 + Time prior to 1st pass: 13.2 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003796927 -1.42D+02 2.82D-05 9.03D-07 47.8 - d= 0,ls=0.0,diis 2 -124.1003797940 -1.01D-07 7.17D-06 4.58D-08 47.8 + d= 0,ls=0.0,diis 1 -124.1003793296 -1.42D+02 2.85D-05 9.18D-07 13.2 + d= 0,ls=0.0,diis 2 -124.1003794326 -1.03D-07 7.23D-06 4.67D-08 13.2 - Total DFT energy = -124.100379794018 - One electron energy = -207.658409347665 - Coulomb energy = 79.384082817280 - Exchange-Corr. energy = -13.918539256499 - Nuclear repulsion energy = 18.092485992867 + Total DFT energy = -124.100379432621 + One electron energy = -207.658319742473 + Coulomb energy = 79.384045120160 + Exchange-Corr. energy = -13.918538252907 + Nuclear repulsion energy = 18.092433442599 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.636068D+01 - MO Center= -3.0D-18, -2.2D-18, 4.9D-01, r^2= 1.2D-02 + MO Center= -3.5D-19, 1.2D-19, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.703933D+00 - MO Center= -8.6D-19, 3.8D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.703934D+00 + MO Center= -8.4D-19, -4.8D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659637D+00 - MO Center= 2.7D-17, 3.1D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659635D+00 + MO Center= -1.1D-16, 7.7D-16, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537244 2 F s 21 0.394921 2 F s - 16 -0.224180 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.178170D-01 - MO Center= -1.3D-17, 2.3D-18, 4.3D-01, r^2= 5.6D-01 + 17 0.537244 2 F s 21 0.394922 2 F s + 16 -0.224180 2 F s 5 0.099137 1 B pz + 2 0.072016 1 B s 20 -0.069934 2 F pz + 1 -0.056907 1 B s 30 0.042949 2 F dzz + 15 0.033636 1 B dzz 25 0.028434 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.178150D-01 + MO Center= -1.7D-16, 8.2D-19, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585261 2 F pz 24 0.345826 2 F pz - 21 0.241163 2 F s 2 -0.195518 1 B s - 5 -0.190056 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.109565D-01 - MO Center= 1.2D-17, -3.7D-17, 4.1D-01, r^2= 5.2D-01 + 20 0.585260 2 F pz 24 0.345827 2 F pz + 21 0.241162 2 F s 2 -0.195519 1 B s + 5 -0.190055 1 B pz 17 0.113520 2 F s + 1 0.110226 1 B s 6 -0.073066 1 B s + 16 -0.054714 2 F s 15 -0.048382 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.109548D-01 + MO Center= 8.9D-16, -1.3D-15, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.631779 2 F py 23 0.449595 2 F py - - Vector 6 Occ=2.000000D+00 E=-7.109565D-01 - MO Center= 1.0D-16, -7.2D-17, 4.1D-01, r^2= 5.2D-01 + 19 0.635675 2 F py 23 0.452369 2 F py + 4 0.110203 1 B py 14 0.053399 1 B dyz + 8 0.052559 1 B py 29 -0.048940 2 F dyz + + Vector 6 Occ=2.000000D+00 E=-7.109548D-01 + MO Center= -2.9D-16, 4.2D-17, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.631779 2 F px 22 0.449595 2 F px - - Vector 7 Occ=2.000000D+00 E=-3.996718D-01 - MO Center= -3.4D-18, -3.5D-19, -1.2D+00, r^2= 1.2D+00 + 18 0.635675 2 F px 22 0.452369 2 F px + 3 0.110203 1 B px 12 0.053399 1 B dxz + 7 0.052559 1 B px 27 -0.048940 2 F dxz + + Vector 7 Occ=2.000000D+00 E=-3.996723D-01 + MO Center= -3.6D-16, 2.6D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688411 1 B s 5 -0.301520 1 B pz - 2 0.286930 1 B s 1 -0.185438 1 B s - 20 0.162943 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.220361D-01 - MO Center= -4.7D-17, -3.3D-17, -8.4D-01, r^2= 2.0D+00 + 6 0.688410 1 B s 5 -0.301519 1 B pz + 2 0.286931 1 B s 1 -0.185438 1 B s + 20 0.162944 2 F pz 9 -0.141857 1 B pz + 24 0.122441 2 F pz 21 -0.094171 2 F s + 17 -0.047940 2 F s 15 -0.027459 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.220354D-01 + MO Center= 1.8D-15, 1.3D-17, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.674999 1 B py 4 0.355283 1 B py - 7 -0.328433 1 B px 23 -0.236918 2 F py - 19 -0.188049 2 F py 3 -0.172869 1 B px - - Vector 9 Occ=0.000000D+00 E= 1.220361D-01 - MO Center= -5.9D-17, -1.3D-16, -8.4D-01, r^2= 2.0D+00 + 7 0.750587 1 B px 3 0.395070 1 B px + 22 -0.263449 2 F px 18 -0.209108 2 F px + + Vector 9 Occ=0.000000D+00 E= 1.220354D-01 + MO Center= 1.5D-15, 5.6D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.674999 1 B px 3 0.355283 1 B px - 8 0.328433 1 B py 22 -0.236918 2 F px - 18 -0.188049 2 F px 4 0.172869 1 B py - - Vector 10 Occ=0.000000D+00 E= 2.949786D-01 - MO Center= 4.1D-17, -4.1D-18, -6.0D-01, r^2= 3.1D+00 + 8 0.750587 1 B py 4 0.395070 1 B py + 23 -0.263449 2 F py 19 -0.209108 2 F py + + Vector 10 Occ=0.000000D+00 E= 2.949783D-01 + MO Center= -3.3D-16, -1.4D-15, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.338316 2 F s 9 1.310145 1 B pz - 6 1.006187 1 B s 24 0.340882 2 F pz - 5 0.172863 1 B pz 2 -0.157791 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.136282D-01 - MO Center= -4.8D-15, -4.9D-16, -8.2D-01, r^2= 2.1D+00 + 21 -1.338311 2 F s 9 1.310143 1 B pz + 6 1.006183 1 B s 24 0.340884 2 F pz + 5 0.172865 1 B pz 2 -0.157790 1 B s + 20 0.113372 2 F pz 16 0.097145 2 F s + 25 0.097525 2 F dxx 28 0.097525 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.136280D-01 + MO Center= 7.9D-14, 1.2D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.186436 1 B px 7 -1.077030 1 B px - - Vector 12 Occ=0.000000D+00 E= 6.136282D-01 - MO Center= -1.9D-16, 1.8D-15, -8.2D-01, r^2= 2.1D+00 + 3 1.179825 1 B px 7 -1.071030 1 B px + 4 0.174145 1 B py 8 -0.158086 1 B py + 27 -0.100878 2 F dxz 22 0.039204 2 F px + 12 0.038949 1 B dxz 18 -0.031141 2 F px + + Vector 12 Occ=0.000000D+00 E= 6.136280D-01 + MO Center= -1.1D-14, 7.2D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.186436 1 B py 8 -1.077030 1 B py - - Vector 13 Occ=0.000000D+00 E= 6.198818D-01 - MO Center= 4.9D-15, -1.3D-15, -1.4D+00, r^2= 2.1D+00 + 4 1.179825 1 B py 8 -1.071030 1 B py + 3 -0.174145 1 B px 7 0.158086 1 B px + 29 -0.100878 2 F dyz 23 0.039204 2 F py + 14 0.038949 1 B dyz 19 -0.031141 2 F py + + Vector 13 Occ=0.000000D+00 E= 6.198813D-01 + MO Center= -6.7D-14, -8.3D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.660762 1 B s 2 -1.480517 1 B s - 5 0.521686 1 B pz 9 -0.441939 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.039275D-01 - MO Center= 1.4D-16, -4.2D-17, -4.3D-01, r^2= 1.3D+00 + 6 1.660764 1 B s 2 -1.480520 1 B s + 5 0.521683 1 B pz 9 -0.441936 1 B pz + 21 -0.135949 2 F s 10 -0.103119 1 B dxx + 13 -0.103119 1 B dyy 20 -0.064590 2 F pz + 15 -0.062696 1 B dzz 1 0.040642 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.039236D-01 + MO Center= -8.5D-16, -3.1D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.078668 1 B pz 2 0.781660 1 B s - 9 -0.782677 1 B pz 6 -0.574045 1 B s - 20 0.398859 2 F pz 21 0.332094 2 F s - 15 -0.226268 1 B dzz 17 -0.224174 2 F s - 24 0.200855 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324241D+00 - MO Center= -3.4D-16, 2.0D-18, 8.2D-01, r^2= 1.3D+00 + 5 1.078671 1 B pz 2 0.781658 1 B s + 9 -0.782682 1 B pz 6 -0.574045 1 B s + 20 0.398858 2 F pz 21 0.332098 2 F s + 15 -0.226264 1 B dzz 17 -0.224173 2 F s + 24 0.200855 2 F pz 10 0.109366 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324242D+00 + MO Center= -4.0D-16, 2.2D-16, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.139626 2 F s 17 -1.188958 2 F s - 24 1.127742 2 F pz 25 -0.583796 2 F dxx - 28 -0.583796 2 F dyy 30 -0.582740 2 F dzz - 20 -0.542801 2 F pz 2 0.538802 1 B s - 5 0.510516 1 B pz 15 0.506202 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.456068D+00 - MO Center= -4.9D-16, 1.8D-15, -2.1D-01, r^2= 1.2D+00 + 21 2.139647 2 F s 17 -1.188964 2 F s + 24 1.127732 2 F pz 25 -0.583798 2 F dxx + 28 -0.583798 2 F dyy 30 -0.582743 2 F dzz + 20 -0.542801 2 F pz 2 0.538792 1 B s + 5 0.510508 1 B pz 15 0.506202 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.456066D+00 + MO Center= 3.2D-14, -9.1D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.024749 1 B dyz 19 -0.728019 2 F py - 23 0.643688 2 F py 29 -0.236827 2 F dyz - - Vector 17 Occ=0.000000D+00 E= 1.456068D+00 - MO Center= -1.5D-15, 2.1D-15, -2.1D-01, r^2= 1.2D+00 + 14 1.024741 1 B dyz 19 -0.728003 2 F py + 23 0.643671 2 F py 29 -0.236828 2 F dyz + 4 -0.118951 1 B py 8 -0.088441 1 B py + + Vector 17 Occ=0.000000D+00 E= 1.456066D+00 + MO Center= -3.3D-16, 1.3D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.024749 1 B dxz 18 -0.728019 2 F px - 22 0.643688 2 F px 27 -0.236827 2 F dxz - + 12 1.024741 1 B dxz 18 -0.728003 2 F px + 22 0.643671 2 F px 27 -0.236828 2 F dxz + 3 -0.118951 1 B px 7 -0.088441 1 B px + + Vector 18 Occ=0.000000D+00 E= 1.466448D+00 + MO Center= 5.9D-16, 3.0D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.804447 1 B dxx 13 -0.804447 1 B dyy + 11 -0.357588 1 B dxy 25 0.183033 2 F dxx + 28 -0.183033 2 F dyy 26 -0.081361 2 F dxy + + Vector 19 Occ=0.000000D+00 E= 1.466448D+00 + MO Center= -3.1D-14, 5.6D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.608894 1 B dxy 26 0.366066 2 F dxy + 10 0.178794 1 B dxx 13 -0.178794 1 B dyy + 25 0.040680 2 F dxx 28 -0.040680 2 F dyy + + Vector 20 Occ=0.000000D+00 E= 1.611876D+00 + MO Center= -4.3D-15, -7.2D-17, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.097521 1 B dyz 23 -0.975654 2 F py + 19 0.599983 2 F py 29 -0.571495 2 F dyz + 8 0.317167 1 B py 4 -0.093709 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.611876D+00 + MO Center= 2.5D-16, 4.7D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.097521 1 B dxz 22 -0.975654 2 F px + 18 0.599983 2 F px 27 -0.571495 2 F dxz + 7 0.317167 1 B px 3 -0.093709 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.878345D+00 + MO Center= 4.0D-16, -4.6D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.581108 2 F s 17 -1.897107 2 F s + 30 -1.164550 2 F dzz 6 -1.120712 1 B s + 24 -1.046530 2 F pz 9 -0.884451 1 B pz + 25 -0.515332 2 F dxx 28 -0.515332 2 F dyy + 5 -0.371840 1 B pz 15 -0.302203 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.104663D+00 + MO Center= -5.2D-17, 1.6D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956480 1 B dzz 20 0.684921 2 F pz + 10 -0.660183 1 B dxx 13 -0.660183 1 B dyy + 21 -0.510094 2 F s 6 0.346887 1 B s + 9 0.306591 1 B pz 2 0.254197 1 B s + 5 0.217113 1 B pz 24 -0.198040 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139228D+00 + MO Center= -1.2D-16, -5.4D-17, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.844939 2 F dxx 28 -0.844939 2 F dyy + 10 -0.282536 1 B dxx 13 0.282536 1 B dyy + 26 -0.210628 2 F dxy 11 0.070431 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139228D+00 + MO Center= -6.5D-17, -7.1D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.689878 2 F dxy 11 -0.565073 1 B dxy + 25 0.105314 2 F dxx 28 -0.105314 2 F dyy + 10 -0.035216 1 B dxx 13 0.035216 1 B dyy + + Vector 26 Occ=0.000000D+00 E= 2.627068D+00 + MO Center= 1.9D-16, -6.3D-17, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.868102 2 F dxz 12 1.418539 1 B dxz + 22 -0.537904 2 F px 3 0.333495 1 B px + 29 0.234438 2 F dyz 14 0.178020 1 B dyz + 18 0.168396 2 F px 7 0.116056 1 B px + 23 -0.067504 2 F py 4 0.041852 1 B py + + Vector 27 Occ=0.000000D+00 E= 2.627068D+00 + MO Center= -2.3D-16, -9.3D-17, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868102 2 F dyz 14 1.418539 1 B dyz + 23 -0.537904 2 F py 4 0.333495 1 B py + 27 -0.234438 2 F dxz 12 -0.178020 1 B dxz + 19 0.168396 2 F py 8 0.116056 1 B py + 22 0.067504 2 F px 3 -0.041852 1 B px + + Vector 28 Occ=0.000000D+00 E= 3.497012D+00 + MO Center= 1.6D-17, -1.8D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.698145 2 F s 24 -2.054930 2 F pz + 5 -1.958520 1 B pz 30 1.505288 2 F dzz + 15 -1.297827 1 B dzz 2 -1.283476 1 B s + 17 -1.073903 2 F s 25 -0.602389 2 F dxx + 28 -0.602389 2 F dyy 6 -0.227912 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668555D+00 + MO Center= 2.7D-17, -2.1D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.205028 1 B s 15 -2.314291 1 B dzz + 10 -1.986032 1 B dxx 13 -1.986032 1 B dyy + 1 -0.464213 1 B s 6 0.270524 1 B s + 5 -0.241877 1 B pz 24 -0.230238 2 F pz + 20 -0.163794 2 F pz 30 0.146640 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445873D+00 + MO Center= -3.0D-17, 4.6D-19, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.613747 2 F s 25 -2.839443 2 F dxx + 28 -2.839443 2 F dyy 30 -2.193169 2 F dzz + 17 -1.983366 2 F s 24 -1.155020 2 F pz + 6 -0.984356 1 B s 9 -0.792324 1 B pz + 16 -0.672796 2 F s 5 -0.603800 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00713901 + x = 0.00000000 y = -0.00000000 z = 0.00713997 moments of inertia (a.u.) ------------------ - 43.119410154224 0.000000000000 0.000000000000 - 0.000000000000 43.119410154224 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.119660639030 0.000000000000 -0.000000000000 + 0.000000000000 43.119660639030 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + 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 0.224528 -0.107285 -0.107285 0.439098 - - 2 2 0 0 -7.299108 -3.649554 -3.649554 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299108 -3.649554 -3.649554 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428815 -15.163506 -15.163506 19.898196 - - - Parallel integral file used 4 records with 0 large values - + 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 0 1 0.224520 -0.107297 -0.107297 0.439113 + + 2 2 0 0 -7.299109 -3.649554 -3.649554 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -7.299109 -3.649554 -3.649554 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 0 2 -10.428814 -15.163563 -15.163563 19.898312 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -9901,108 +13507,124 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.2 - 2 6 0 0.46E-01 0.14E-01 0.2 - 3 9 0 0.19E-01 0.22E-02 0.2 - 4 12 0 0.52E-02 0.25E-03 0.1 - 5 15 0 0.13E-02 0.15E-04 0.1 - 6 18 2 0.23E-03 0.65E-06 0.1 - 7 19 3 0.37E-04 0.12E-07 0.1 + 1 3 0 0.16E+00 0.10+100 0.0 + 2 6 0 0.55E-01 0.38E-01 0.0 + 3 9 0 0.20E-01 0.22E-02 0.0 + 4 12 0 0.10E-01 0.68E-03 0.0 + 5 15 1 0.13E-01 0.21E-03 0.0 + 6 17 2 0.36E-02 0.66E-04 0.0 + 7 18 2 0.87E-03 0.40E-05 0.0 + 8 19 2 0.18E-03 0.13E-06 0.0 + 9 20 3 0.41E-04 0.43E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100379794018 a.u. - + + Ground state a -124.100379432621 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247315170 a.u. 6.7298 eV + Root 1 singlet a 0.247314826 a.u. 6.7298 eV ---------------------------------------------------------------------------- - Transition Moments X 0.86044 Y -1.02464 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -1.91934 - Transition Moments YY 0.00000 YZ 2.28561 ZZ 0.00000 - Dipole Oscillator Strength 0.29517 - - Occ. 4 a --- Virt. 8 a 0.07960 - Occ. 7 a --- Virt. 8 a 0.95483 - Occ. 7 a --- Virt. 9 a -0.23941 - Occ. 7 a --- Virt. 11 a -0.07781 - Occ. 7 a --- Virt. 12 a 0.11454 + Transition Moments X -1.12616 Y -0.72249 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 2.51208 + Transition Moments YY -0.00000 YZ 1.61162 ZZ 0.00000 + Dipole Oscillator Strength 0.2951673158 + Electric Quadrupole 0.0000007176 + Magnetic Dipole 0.0000034615 + Total Oscillator Strength 0.2951714948 + + Occ. 4 a --- Virt. 8 a 0.06846 + Occ. 7 a --- Virt. 8 a 0.82109 + Occ. 7 a --- Virt. 9 a 0.54298 + Occ. 7 a --- Virt. 11 a 0.12621 + Occ. 7 a --- Virt. 12 a 0.05695 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247315170 a.u. 6.7298 eV + Root 2 singlet a 0.247314827 a.u. 6.7298 eV ---------------------------------------------------------------------------- - Transition Moments X -1.02464 Y -0.86044 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 2.28561 - Transition Moments YY 0.00000 YZ 1.91934 ZZ 0.00000 - Dipole Oscillator Strength 0.29517 - - Occ. 4 a --- Virt. 9 a 0.07960 - Occ. 7 a --- Virt. 8 a 0.23941 - Occ. 7 a --- Virt. 9 a 0.95483 - Occ. 7 a --- Virt. 11 a 0.11454 - Occ. 7 a --- Virt. 12 a 0.07781 + Transition Moments X 0.72250 Y -1.12617 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -1.61162 + Transition Moments YY -0.00000 YZ 2.51208 ZZ 0.00000 + Dipole Oscillator Strength 0.2951753438 + Electric Quadrupole 0.0000007176 + Magnetic Dipole 0.0000034614 + Total Oscillator Strength 0.2951795228 + + Occ. 4 a --- Virt. 9 a 0.06845 + Occ. 7 a --- Virt. 8 a -0.54299 + Occ. 7 a --- Virt. 9 a 0.82109 + Occ. 7 a --- Virt. 11 a -0.05695 + Occ. 7 a --- Virt. 12 a 0.12622 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439260193 a.u. 11.9529 eV + Root 3 singlet a 0.439260039 a.u. 11.9529 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -1.18522 - Transition Moments XX -0.70699 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.70699 YZ 0.00000 ZZ 5.25062 - Dipole Oscillator Strength 0.41137 - - Occ. 5 a --- Virt. 8 a 0.12763 - Occ. 6 a --- Virt. 9 a 0.12763 - Occ. 7 a --- Virt. 10 a 0.97763 - Occ. 7 a --- Virt. 14 a 0.06839 - + Transition Moments X -0.00000 Y -0.00000 Z 1.18522 + Transition Moments XX 0.70698 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.70698 YZ 0.00000 ZZ -5.25064 + Dipole Oscillator Strength 0.4113637540 + Electric Quadrupole 0.0000053397 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4113690938 + + Occ. 5 a --- Virt. 9 a -0.13547 + Occ. 6 a --- Virt. 8 a -0.13547 + Occ. 7 a --- Virt. 10 a -0.97763 + Occ. 7 a --- Virt. 14 a -0.06839 + Target root = 1 Target symmetry = none - Ground state energy = -124.100379794018 - Excitation energy = 0.247315169718 - Excited state energy = -123.853064624300 + Ground state energy = -124.100379432621 + Excitation energy = 0.247314826192 + Excited state energy = -123.853064606429 + + stored tddft:energy -123.853064606429 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet + CI vectors are stored in /scratch/bf_cis.civecs_singlet Line search: - step= 1.00 grad=-4.8D-07 hess= 3.8D-06 energy= -123.853065 mode=bracket + step= 1.00 grad=-4.9D-07 hess= 3.8D-06 energy= -123.853065 mode=bracket new step= 0.06 predicted energy= -123.853068 -------- Step 11 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 B 5.0000 0.00000000 0.00000000 -0.82976924 - 2 F 9.0000 0.00000000 0.00000000 0.48691210 - + 1 B 5.0000 -0.00000000 0.00000000 -0.82977296 + 2 F 9.0000 0.00000000 -0.00000000 0.48691582 + Atomic Mass ----------- - + B 11.009310 F 18.998400 + - - Effective nuclear repulsion energy (a.u.) 18.0856030803 + Effective nuclear repulsion energy (a.u.) 18.0855008697 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4409915434 - - + 0.0000000000 -0.0000000000 0.4410196673 + + NWChem DFT Module ----------------- - - + + CIS/6-31G* BF Optimization - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -10014,7 +13636,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10029,20 +13651,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 30 number of shells: 12 - 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 -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + 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. @@ -10051,269 +13673,409 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 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 : CIS/6-31G* BF Optimization - Time after variat. SCF: 48.9 - Time prior to 1st pass: 48.9 - - #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./bf_cis.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 17032 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 13.6 + Time prior to 1st pass: 13.6 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.97 12974380 - Stack Space remaining (MW): 13.11 13106916 + Heap Space remaining (MW): 13.11 13105470 + Stack Space remaining (MW): 13.11 13106908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -124.1003321970 -1.42D+02 2.60D-05 7.45D-07 49.0 - d= 0,ls=0.0,diis 2 -124.1003322816 -8.46D-08 6.58D-06 3.15D-08 49.0 + d= 0,ls=0.0,diis 1 -124.1003314873 -1.42D+02 2.62D-05 7.55D-07 13.6 + d= 0,ls=0.0,diis 2 -124.1003315731 -8.58D-08 6.63D-06 3.20D-08 13.6 - Total DFT energy = -124.100332281611 - One electron energy = -207.645436402410 - Coulomb energy = 79.377723864168 - Exchange-Corr. energy = -13.918222823642 - Nuclear repulsion energy = 18.085603080273 + Total DFT energy = -124.100331573130 + One electron energy = -207.645252605632 + Coulomb energy = 79.377639613637 + Exchange-Corr. energy = -13.918219450884 + Nuclear repulsion energy = 18.085500869748 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-2.636069D+01 - MO Center= -2.0D-18, -1.0D-18, 4.9D-01, r^2= 1.2D-02 + + Vector 1 Occ=2.000000D+00 E=-2.636068D+01 + MO Center= 2.3D-19, 4.6D-20, 4.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994365 2 F s - - Vector 2 Occ=2.000000D+00 E=-7.704077D+00 - MO Center= -3.4D-18, 1.5D-18, -8.3D-01, r^2= 4.0D-02 + + Vector 2 Occ=2.000000D+00 E=-7.704078D+00 + MO Center= 8.1D-18, 1.9D-18, -8.3D-01, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997053 1 B s - - Vector 3 Occ=2.000000D+00 E=-1.659434D+00 - MO Center= -3.4D-17, -1.4D-17, 3.7D-01, r^2= 3.7D-01 + + Vector 3 Occ=2.000000D+00 E=-1.659430D+00 + MO Center= -6.1D-16, 1.7D-16, 3.7D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537234 2 F s 21 0.395132 2 F s - 16 -0.224190 2 F s - - Vector 4 Occ=2.000000D+00 E=-8.176570D-01 - MO Center= -3.2D-17, -2.3D-17, 4.3D-01, r^2= 5.6D-01 + 17 0.537234 2 F s 21 0.395136 2 F s + 16 -0.224190 2 F s 5 0.099003 1 B pz + 2 0.071927 1 B s 20 -0.069849 2 F pz + 1 -0.056840 1 B s 30 0.042936 2 F dzz + 15 0.033589 1 B dzz 25 0.028417 2 F dxx + + Vector 4 Occ=2.000000D+00 E=-8.176539D-01 + MO Center= 1.8D-16, -4.4D-17, 4.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.585199 2 F pz 24 0.345935 2 F pz - 21 0.240948 2 F s 2 -0.195523 1 B s - 5 -0.189932 1 B pz - - Vector 5 Occ=2.000000D+00 E=-7.108199D-01 - MO Center= 4.4D-17, -1.4D-19, 4.1D-01, r^2= 5.2D-01 + 20 0.585198 2 F pz 24 0.345936 2 F pz + 21 0.240944 2 F s 2 -0.195523 1 B s + 5 -0.189930 1 B pz 17 0.113476 2 F s + 1 0.110219 1 B s 6 -0.073180 1 B s + 16 -0.054691 2 F s 15 -0.048340 1 B dzz + + Vector 5 Occ=2.000000D+00 E=-7.108172D-01 + MO Center= 6.7D-17, -3.9D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.633199 2 F py 23 0.450646 2 F py - - Vector 6 Occ=2.000000D+00 E=-7.108199D-01 - MO Center= 6.2D-17, 3.1D-17, 4.1D-01, r^2= 5.2D-01 + 19 0.606274 2 F py 23 0.431484 2 F py + 18 0.191189 2 F px 22 0.136069 2 F px + 4 0.105034 1 B py 14 0.050904 1 B dyz + 8 0.050160 1 B py 29 -0.046654 2 F dyz + 3 0.033123 1 B px + + Vector 6 Occ=2.000000D+00 E=-7.108172D-01 + MO Center= 9.9D-16, -7.8D-16, 4.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.633199 2 F px 22 0.450646 2 F px - - Vector 7 Occ=2.000000D+00 E=-3.997440D-01 - MO Center= -3.7D-17, 1.5D-17, -1.2D+00, r^2= 1.2D+00 + 18 0.606274 2 F px 22 0.431484 2 F px + 19 -0.191189 2 F py 23 -0.136069 2 F py + 3 0.105034 1 B px 12 0.050904 1 B dxz + 7 0.050160 1 B px 27 -0.046654 2 F dxz + 4 -0.033123 1 B py + + Vector 7 Occ=2.000000D+00 E=-3.997450D-01 + MO Center= -4.7D-16, 4.5D-16, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688326 1 B s 5 -0.301451 1 B pz - 2 0.287012 1 B s 1 -0.185455 1 B s - 20 0.163058 2 F pz - - Vector 8 Occ=0.000000D+00 E= 1.219294D-01 - MO Center= -1.8D-17, -1.3D-17, -8.4D-01, r^2= 2.0D+00 + 6 0.688325 1 B s 5 -0.301450 1 B pz + 2 0.287013 1 B s 1 -0.185455 1 B s + 20 0.163060 2 F pz 9 -0.141863 1 B pz + 24 0.122567 2 F pz 21 -0.094121 2 F s + 17 -0.047914 2 F s 15 -0.027451 1 B dzz + + Vector 8 Occ=0.000000D+00 E= 1.219279D-01 + MO Center= -5.6D-17, -7.2D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.730837 1 B px 3 0.384865 1 B px - 22 -0.256417 2 F px 18 -0.203580 2 F px - 8 0.170616 1 B py - - Vector 9 Occ=0.000000D+00 E= 1.219294D-01 - MO Center= 4.1D-17, -1.0D-17, -8.4D-01, r^2= 2.0D+00 + 7 0.725059 1 B px 3 0.381825 1 B px + 22 -0.254389 2 F px 18 -0.201971 2 F px + 8 -0.193693 1 B py 4 -0.102001 1 B py + 23 0.067958 2 F py 19 0.053955 2 F py + + Vector 9 Occ=0.000000D+00 E= 1.219279D-01 + MO Center= 1.1D-16, 8.4D-16, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.730837 1 B py 4 0.384865 1 B py - 23 -0.256417 2 F py 19 -0.203580 2 F py - 7 -0.170616 1 B px - - Vector 10 Occ=0.000000D+00 E= 2.949156D-01 - MO Center= 5.2D-17, -7.4D-18, -6.0D-01, r^2= 3.1D+00 + 8 0.725059 1 B py 4 0.381825 1 B py + 23 -0.254389 2 F py 19 -0.201971 2 F py + 7 0.193693 1 B px 3 0.102001 1 B px + 22 -0.067958 2 F px 18 -0.053955 2 F px + + Vector 10 Occ=0.000000D+00 E= 2.949148D-01 + MO Center= 6.0D-16, -8.7D-16, -6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337621 2 F s 9 1.309827 1 B pz - 6 1.005655 1 B s 24 0.341119 2 F pz - 5 0.173056 1 B pz 2 -0.157668 1 B s - - Vector 11 Occ=0.000000D+00 E= 6.135907D-01 - MO Center= -1.9D-15, 7.0D-17, -8.2D-01, r^2= 2.1D+00 + 21 -1.337611 2 F s 9 1.309822 1 B pz + 6 1.005647 1 B s 24 0.341123 2 F pz + 5 0.173059 1 B pz 2 -0.157666 1 B s + 20 0.113616 2 F pz 16 0.097130 2 F s + 25 0.097466 2 F dxx 28 0.097466 2 F dyy + + Vector 11 Occ=0.000000D+00 E= 6.135903D-01 + MO Center= -1.7D-15, -2.6D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.191307 1 B px 7 -1.081570 1 B px - - Vector 12 Occ=0.000000D+00 E= 6.135907D-01 - MO Center= -1.8D-16, -4.7D-15, -8.2D-01, r^2= 2.1D+00 + 4 1.189877 1 B py 8 -1.080273 1 B py + 29 -0.101659 2 F dyz 3 0.080658 1 B px + 7 -0.073229 1 B px 23 0.039683 2 F py + 14 0.039349 1 B dyz 19 -0.031316 2 F py + + Vector 12 Occ=0.000000D+00 E= 6.135903D-01 + MO Center= 4.3D-15, -3.5D-16, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.191307 1 B py 8 -1.081570 1 B py - - Vector 13 Occ=0.000000D+00 E= 6.198219D-01 - MO Center= 2.1D-15, 4.6D-15, -1.4D+00, r^2= 2.1D+00 + 3 1.189877 1 B px 7 -1.080273 1 B px + 27 -0.101659 2 F dxz 4 -0.080658 1 B py + 8 0.073229 1 B py 22 0.039683 2 F px + 12 0.039349 1 B dxz 18 -0.031316 2 F px + + Vector 13 Occ=0.000000D+00 E= 6.198210D-01 + MO Center= -4.3D-15, 2.6D-14, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.661010 1 B s 2 -1.480843 1 B s - 5 0.521312 1 B pz 9 -0.441615 1 B pz - - Vector 14 Occ=0.000000D+00 E= 8.033748D-01 - MO Center= 9.9D-17, -8.2D-18, -4.3D-01, r^2= 1.3D+00 + 6 1.661014 1 B s 2 -1.480848 1 B s + 5 0.521307 1 B pz 9 -0.441610 1 B pz + 21 -0.135876 2 F s 10 -0.103103 1 B dxx + 13 -0.103103 1 B dyy 20 -0.064607 2 F pz + 15 -0.062702 1 B dzz 1 0.040640 1 B s + + Vector 14 Occ=0.000000D+00 E= 8.033669D-01 + MO Center= 1.0D-15, 7.8D-16, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.078986 1 B pz 2 0.781442 1 B s - 9 -0.783346 1 B pz 6 -0.574088 1 B s - 20 0.398696 2 F pz 21 0.332665 2 F s - 15 -0.225806 1 B dzz 17 -0.224096 2 F s - 24 0.200822 2 F pz - - Vector 15 Occ=0.000000D+00 E= 1.324293D+00 - MO Center= -3.8D-16, 4.2D-16, 8.2D-01, r^2= 1.3D+00 + 5 1.078991 1 B pz 2 0.781439 1 B s + 9 -0.783356 1 B pz 6 -0.574088 1 B s + 20 0.398693 2 F pz 21 0.332673 2 F s + 15 -0.225800 1 B dzz 17 -0.224095 2 F s + 24 0.200821 2 F pz 10 0.109100 1 B dxx + + Vector 15 Occ=0.000000D+00 E= 1.324294D+00 + MO Center= 1.4D-16, -9.2D-17, 8.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.142250 2 F s 17 -1.189754 2 F s - 24 1.126462 2 F pz 25 -0.584108 2 F dxx - 28 -0.584108 2 F dyy 30 -0.583044 2 F dzz - 20 -0.542793 2 F pz 2 0.537444 1 B s - 5 0.509463 1 B pz 15 0.506122 1 B dzz - - Vector 16 Occ=0.000000D+00 E= 1.455799D+00 - MO Center= -2.5D-15, 6.3D-16, -2.1D-01, r^2= 1.2D+00 + 21 2.142289 2 F s 17 -1.189766 2 F s + 24 1.126442 2 F pz 25 -0.584112 2 F dxx + 28 -0.584112 2 F dyy 30 -0.583049 2 F dzz + 20 -0.542793 2 F pz 2 0.537423 1 B s + 5 0.509447 1 B pz 15 0.506121 1 B dzz + + Vector 16 Occ=0.000000D+00 E= 1.455795D+00 + MO Center= -3.1D-15, -5.9D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.013339 1 B dyz 19 -0.718691 2 F py - 23 0.635189 2 F py 29 -0.234450 2 F dyz - 12 -0.158539 1 B dxz - - Vector 17 Occ=0.000000D+00 E= 1.455799D+00 - MO Center= -2.9D-15, -4.0D-16, -2.1D-01, r^2= 1.2D+00 + 12 0.984445 1 B dxz 18 -0.698180 2 F px + 22 0.617057 2 F px 14 -0.287903 1 B dyz + 27 -0.227769 2 F dxz 19 0.204184 2 F py + 23 -0.180459 2 F py 3 -0.114182 1 B px + 7 -0.084631 1 B px 29 0.066611 2 F dyz + + Vector 17 Occ=0.000000D+00 E= 1.455795D+00 + MO Center= -1.8D-15, -2.1D-15, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.013339 1 B dxz 18 -0.718691 2 F px - 22 0.635189 2 F px 27 -0.234450 2 F dxz - 14 0.158539 1 B dyz - + 14 0.984445 1 B dyz 19 -0.698180 2 F py + 23 0.617057 2 F py 12 0.287903 1 B dxz + 29 -0.227769 2 F dyz 18 -0.204184 2 F px + 22 0.180459 2 F px 4 -0.114182 1 B py + 8 -0.084631 1 B py 27 -0.066611 2 F dxz + + Vector 18 Occ=0.000000D+00 E= 1.466453D+00 + MO Center= 4.5D-15, 1.7D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.823266 1 B dxx 13 -0.823266 1 B dyy + 25 0.187121 2 F dxx 28 -0.187121 2 F dyy + 11 -0.077125 1 B dxy + + Vector 19 Occ=0.000000D+00 E= 1.466453D+00 + MO Center= 8.5D-16, 5.8D-15, -7.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.646532 1 B dxy 26 0.374241 2 F dxy + 10 0.038563 1 B dxx 13 -0.038563 1 B dyy + + Vector 20 Occ=0.000000D+00 E= 1.611918D+00 + MO Center= -7.1D-16, 4.3D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.042473 1 B dxz 22 -0.927827 2 F px + 18 0.571062 2 F px 27 -0.543313 2 F dxz + 14 -0.340134 1 B dyz 7 0.301397 1 B px + 23 0.302727 2 F py 19 -0.186324 2 F py + 29 0.177270 2 F dyz 8 -0.098338 1 B py + + Vector 21 Occ=0.000000D+00 E= 1.611918D+00 + MO Center= 1.4D-16, 2.9D-16, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.042473 1 B dyz 23 -0.927827 2 F py + 19 0.571062 2 F py 29 -0.543313 2 F dyz + 12 0.340134 1 B dxz 8 0.301397 1 B py + 22 -0.302727 2 F px 18 0.186324 2 F px + 27 -0.177270 2 F dxz 7 0.098338 1 B px + + Vector 22 Occ=0.000000D+00 E= 1.878374D+00 + MO Center= -3.3D-16, 2.1D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.578767 2 F s 17 -1.896539 2 F s + 30 -1.164477 2 F dzz 6 -1.120198 1 B s + 24 -1.046983 2 F pz 9 -0.883986 1 B pz + 25 -0.515117 2 F dxx 28 -0.515117 2 F dyy + 5 -0.371507 1 B pz 15 -0.301961 1 B dzz + + Vector 23 Occ=0.000000D+00 E= 2.103883D+00 + MO Center= 1.3D-17, -4.6D-17, -5.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956399 1 B dzz 20 0.684427 2 F pz + 10 -0.660040 1 B dxx 13 -0.660040 1 B dyy + 21 -0.513580 2 F s 6 0.347807 1 B s + 9 0.307387 1 B pz 2 0.253356 1 B s + 5 0.216379 1 B pz 24 -0.197617 2 F pz + + Vector 24 Occ=0.000000D+00 E= 2.139185D+00 + MO Center= 1.3D-16, 8.5D-16, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.848265 2 F dxx 28 -0.848265 2 F dyy + 10 -0.283317 1 B dxx 13 0.283317 1 B dyy + 26 0.148213 2 F dxy 11 -0.049503 1 B dxy + + Vector 25 Occ=0.000000D+00 E= 2.139185D+00 + MO Center= -1.4D-16, 3.0D-17, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.696529 2 F dxy 11 -0.566635 1 B dxy + 25 -0.074106 2 F dxx 28 0.074106 2 F dyy + + Vector 26 Occ=0.000000D+00 E= 2.626577D+00 + MO Center= -4.4D-17, 3.7D-16, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.876815 2 F dyz 14 1.424756 1 B dyz + 23 -0.540075 2 F py 4 0.334521 1 B py + 19 0.169352 2 F py 27 0.141262 2 F dxz + 8 0.116670 1 B py 12 0.107237 1 B dxz + 22 -0.040650 2 F px 3 0.025178 1 B px + + Vector 27 Occ=0.000000D+00 E= 2.626577D+00 + MO Center= -9.9D-17, -1.8D-17, 7.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.876815 2 F dxz 12 1.424756 1 B dxz + 22 -0.540075 2 F px 3 0.334521 1 B px + 18 0.169352 2 F px 29 -0.141262 2 F dyz + 7 0.116670 1 B px 14 -0.107237 1 B dyz + 23 0.040650 2 F py 4 -0.025178 1 B py + + Vector 28 Occ=0.000000D+00 E= 3.496053D+00 + MO Center= -9.6D-18, 1.2D-17, 1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.697414 2 F s 24 -2.052423 2 F pz + 5 -1.955359 1 B pz 30 1.503497 2 F dzz + 2 -1.292054 1 B s 15 -1.291012 1 B dzz + 17 -1.074749 2 F s 25 -0.603137 2 F dxx + 28 -0.603137 2 F dyy 6 -0.229330 1 B s + + Vector 29 Occ=0.000000D+00 E= 3.668403D+00 + MO Center= 8.5D-18, 6.2D-17, -8.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.201313 1 B s 15 -2.318095 1 B dzz + 10 -1.985511 1 B dxx 13 -1.985511 1 B dyy + 1 -0.464647 1 B s 6 0.269981 1 B s + 5 -0.247662 1 B pz 24 -0.236468 2 F pz + 20 -0.163332 2 F pz 30 0.151778 2 F dzz + + Vector 30 Occ=0.000000D+00 E= 4.445339D+00 + MO Center= -7.0D-19, -1.4D-19, 3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 8.610160 2 F s 25 -2.838820 2 F dxx + 28 -2.838820 2 F dyy 30 -2.193061 2 F dzz + 17 -1.982319 2 F s 24 -1.154087 2 F pz + 6 -0.983917 1 B s 9 -0.791978 1 B pz + 16 -0.672682 2 F s 5 -0.603109 1 B pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00726501 + x = 0.00000000 y = -0.00000000 z = 0.00726688 moments of inertia (a.u.) ------------------ - 43.152236663201 0.000000000000 0.000000000000 - 0.000000000000 43.152236663201 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - + 43.152724415823 0.000000000000 -0.000000000000 + 0.000000000000 43.152724415823 0.000000000000 + -0.000000000000 0.000000000000 0.000000000000 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - - 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 0.223411 -0.108790 -0.108790 0.440992 - - 2 2 0 0 -7.299161 -3.649581 -3.649581 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.299161 -3.649581 -3.649581 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.428653 -15.171053 -15.171053 19.913453 - - - Parallel integral file used 4 records with 0 large values - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + + 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 0.223395 -0.108813 -0.108813 0.441020 + + 2 2 0 0 -7.299162 -3.649581 -3.649581 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -7.299162 -3.649581 -3.649581 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -10.428650 -15.171165 -15.171165 19.913680 + NWChem TDDFT Module ------------------- - - + + CIS/6-31G* BF Optimization - - + + General Information ------------------- - No. of orbitals : 60 - Alpha orbitals : 30 - Beta orbitals : 30 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 30 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 30 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 - + TDDFT Information ----------------- Calculation type : CIS Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 3 - Max subspacesize : 4600 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 3 + Max subspacesize : 4600 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104856700 doubles + Available GA space size is 1677720700 doubles Available MA space size is 26212620 doubles Length of a trial vector is 161 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2246583 doubles Estimated peak MA usage is 4800 doubles - + + Reading initial trial vectors from: + /scratch/bf_cis.trials + 3 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -10328,79 +14090,98 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 3 0 0.11E+00 0.10+100 0.1 - 2 6 0 0.46E-01 0.14E-01 0.2 - 3 9 0 0.19E-01 0.22E-02 0.2 - 4 12 0 0.52E-02 0.25E-03 0.1 - 5 15 0 0.13E-02 0.15E-04 0.2 - 6 18 2 0.23E-03 0.66E-06 0.1 - 7 19 3 0.37E-04 0.13E-07 0.1 + 1 3 0 0.19E+00 0.10+100 0.0 + 2 6 0 0.54E-01 0.43E-01 0.0 + 3 9 0 0.97E-02 0.17E-02 0.0 + 4 12 0 0.11E-02 0.33E-04 0.0 + 5 15 1 0.63E-03 0.18E-05 0.0 + 6 17 2 0.30E-03 0.39E-06 0.0 + 7 18 2 0.18E-03 0.68E-07 0.0 + 8 19 3 0.54E-04 0.59E-08 0.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -124.100332281611 a.u. - + + Ground state a -124.100331573130 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.247263773 a.u. 6.7284 eV + Root 1 singlet a 0.247263057 a.u. 6.7284 eV ---------------------------------------------------------------------------- - Transition Moments X 1.30280 Y 0.30414 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -2.90666 - Transition Moments YY 0.00000 YZ -0.67857 ZZ 0.00000 - Dipole Oscillator Strength 0.29504 - - Occ. 4 a --- Virt. 8 a -0.08211 - Occ. 7 a --- Virt. 8 a -0.98438 - Occ. 7 a --- Virt. 11 a -0.13321 + Transition Moments X 0.40307 Y 1.27566 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.89929 + Transition Moments YY -0.00000 YZ -2.84613 ZZ 0.00000 + Dipole Oscillator Strength 0.2950299450 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034613 + Total Oscillator Strength 0.2950341235 + + Occ. 4 a --- Virt. 9 a -0.08203 + Occ. 7 a --- Virt. 9 a -0.98339 + Occ. 7 a --- Virt. 11 a -0.13454 ---------------------------------------------------------------------------- - Root 2 singlet a 0.247263773 a.u. 6.7284 eV + Root 2 singlet a 0.247263057 a.u. 6.7284 eV ---------------------------------------------------------------------------- - Transition Moments X -0.30414 Y 1.30280 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.67857 - Transition Moments YY 0.00000 YZ -2.90666 ZZ 0.00000 - Dipole Oscillator Strength 0.29504 - - Occ. 4 a --- Virt. 9 a -0.08211 - Occ. 7 a --- Virt. 9 a -0.98438 - Occ. 7 a --- Virt. 12 a -0.13321 + Transition Moments X 1.27567 Y -0.40307 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -2.84614 + Transition Moments YY -0.00000 YZ 0.89929 ZZ -0.00000 + Dipole Oscillator Strength 0.2950335055 + Electric Quadrupole 0.0000007172 + Magnetic Dipole 0.0000034613 + Total Oscillator Strength 0.2950376840 + + Occ. 4 a --- Virt. 8 a -0.08203 + Occ. 7 a --- Virt. 8 a -0.98339 + Occ. 7 a --- Virt. 12 a -0.13453 ---------------------------------------------------------------------------- - Root 3 singlet a 0.439231267 a.u. 11.9521 eV + Root 3 singlet a 0.439230898 a.u. 11.9521 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 1.18520 - Transition Moments XX 0.70670 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.70670 YZ 0.00000 ZZ -5.25119 - Dipole Oscillator Strength 0.41132 - - Occ. 5 a --- Virt. 9 a -0.13440 - Occ. 6 a --- Virt. 8 a -0.13440 - Occ. 7 a --- Virt. 10 a -0.97754 - Occ. 7 a --- Virt. 14 a -0.06857 - + Transition Moments X -0.00000 Y 0.00000 Z 1.18516 + Transition Moments XX 0.70673 XY -0.00004 XZ -0.00000 + Transition Moments YY 0.70676 YZ -0.00000 ZZ -5.25113 + Dipole Oscillator Strength 0.4112989916 + Electric Quadrupole 0.0000053391 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.4113043308 + + Occ. 5 a --- Virt. 9 a -0.13560 + Occ. 6 a --- Virt. 8 a -0.13563 + Occ. 7 a --- Virt. 10 a -0.97754 + Occ. 7 a --- Virt. 14 a -0.06857 + Target root = 1 Target symmetry = none - Ground state energy = -124.100332281611 - Excitation energy = 0.247263773108 - Excited state energy = -123.853068508502 - - fn_civecs: ./bf_cis.civecs_singlet - - CI vectors are stored in ./bf_cis.civecs_singlet - + Ground state energy = -124.100331573130 + Excitation energy = 0.247263056728 + Excited state energy = -123.853068516402 + + stored tddft:energy -123.853068516402 + fn_civecs: + /scratch/bf_cis.civecs_singlet + + + + CI vectors are stored in /scratch/bf_cis.civecs_singlet + + NWChem TDDFT Gradient Module ---------------------------- - - - ./bf_cis.civecs_singlet + + + /scratch/bf_cis.civecs_singlet + + + CIS/6-31G* BF Optimization - - + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 50.0s wall: 69.1s - -TDDFT Energy Check( 1) = 0.24726377310833 + Singlet roots 1 + + Start at time cpu: 12.2s wall: 14.0s + + nroot: 1 +TDDFT Energy Check( 1) = 0.24726305672822 Iterative solution of linear equations @@ -10409,20 +14190,38 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-04 - Start time 69.8 + Start time 14.1 iter nsub residual time ---- ------ -------- --------- - 1 1 3.25D-02 69.9 - 2 2 1.89D-02 70.1 - 3 3 6.09D-03 70.2 - 4 4 6.76D-04 70.4 - 5 5 7.97D-05 70.5 - Dipole Moment X 0.00000 Y 0.00000 Z -0.62816 - + 1 1 3.27D-02 14.1 + 2 2 1.89D-02 14.2 + 3 3 6.11D-03 14.2 + 4 4 6.76D-04 14.2 + 5 5 8.03D-05 14.2 + + 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 -0.187173 + + 2 2 0 0 -7.133952 + 2 1 1 0 -0.589301 + 2 1 0 1 0.000000 + 2 0 2 0 -8.812802 + 2 0 1 1 0.000000 + 2 0 0 2 -8.485823 + + No. of electrons (tr(P*S)): 0.1400000E+02 - + Root 1 @@ -10431,14 +14230,14 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 B 0.000000 0.000000 -1.568037 0.000000 0.000000 -0.000444 - 2 F 0.000000 0.000000 0.920130 0.000000 0.000000 0.000444 - - TDDFT Gradient time cpu: 2.1s wall: 2.3s + 1 B -0.000000 0.000000 -1.568044 0.000000 0.000000 -0.000450 + 2 F 0.000000 -0.000000 0.920137 -0.000000 -0.000000 0.000450 + + TDDFT Gradient time cpu: 0.3s wall: 0.3s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -123.85306851 -5.7D-07 0.00044 0.00026 0.00002 0.00003 71.4 +@ 11 -123.85306852 -5.8D-07 0.00045 0.00026 0.00002 0.00003 14.3 ok ok ok ok @@ -10449,42 +14248,42 @@ Iterative solution of linear equations Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -123.85306851 -5.7D-07 0.00044 0.00026 0.00002 0.00003 71.4 +@ 11 -123.85306852 -5.8D-07 0.00045 0.00026 0.00002 0.00003 14.3 ok ok ok ok - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 B 5.0000 0.00000000 0.00000000 -0.82976924 - 2 F 9.0000 0.00000000 0.00000000 0.48691210 - + 1 B 5.0000 -0.00000000 0.00000000 -0.82977296 + 2 F 9.0000 0.00000000 -0.00000000 0.48691582 + Atomic Mass ----------- - + B 11.009310 F 18.998400 + - - Effective nuclear repulsion energy (a.u.) 18.0856030803 + Effective nuclear repulsion energy (a.u.) 18.0855008697 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4409915434 - + 0.0000000000 -0.0000000000 0.4410196673 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 F | 1 B | 2.48817 | 1.31668 + 2 F | 1 B | 2.48818 | 1.31669 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== @@ -10492,13 +14291,13 @@ Iterative solution of linear equations - Task times cpu: 52.1s wall: 71.2s - - + Task times cpu: 12.4s wall: 13.9s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -10509,12 +14308,12 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.19e+04 1.19e+04 3.35e+06 1.05e+05 1.81e+06 1054 0 1.61e+04 -number of processes/call 1.02e+00 1.41e+00 1.00e+00 1.08e+00 0.00e+00 -bytes total: 3.65e+08 3.20e+07 2.12e+08 1.63e+06 0.00e+00 1.29e+05 -bytes remote: 4.11e+07 8.63e+06 1.17e+07 -1.92e+03 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3094192 bytes - +calls: 1.24e+04 1.24e+04 3.18e+05 4.65e+04 2.04e+05 1111 0 1059 +number of processes/call 2.01e+00 2.03e+00 1.96e+00 0.00e+00 0.00e+00 +bytes total: 6.17e+07 6.14e+06 3.85e+07 0.00e+00 0.00e+00 8.47e+03 +bytes remote: 4.63e+07 2.70e+06 3.16e+07 -3.20e+01 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 231264 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -10523,18 +14322,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 21 56 + maximum number of blocks 18 56 current total bytes 0 0 - maximum total bytes 1062552 22510888 - maximum total K-bytes 1063 22511 - maximum total M-bytes 2 23 - - + maximum total bytes 80120 22510904 + maximum total K-bytes 81 22511 + maximum total M-bytes 1 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -10542,24 +14341,26 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, - M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. 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. + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 52.1s wall: 71.5s + Total times cpu: 12.4s wall: 14.3s