Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe /scratch/batch/388786/Gau-17323.inp -scrdir=/scratch/batch/388786/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 17324. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 8-Aug-2008 ****************************************** %chk=Ag20X_2pyr1.chk %nproc=16 Will use up to 16 processors via shared memory. %mem=7700MB --------------------------------------------------------- #p b3lyp TD(NStates=100)/lanl2dz Pop=regular guess=tcheck --------------------------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4/5=101/1; 5/5=2/2; 8/6=1,10=1/1; 9/41=100,42=1/14; 6//1; 99/5=1,9=1/99; Leave Link 1 at Fri Aug 8 04:19:45 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------------- Ag20X_2pyr1TD ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0 0. 0. 0. C 0 2.81186 0. 0. C 0 2.09651 1.21241 0. X 0 -9.58665 0.11893 0.00397 X 0 -2.36017 0.00539 0.00035 X 0 -9.2657 5.00609 0.00234 X 0 -9.37897 -2.32718 4.23935 X 0 -4.66932 -0.8037 1.47027 X 0 -4.62894 1.74054 0.00114 X 0 -4.67089 -0.80475 -1.46663 X 0 -6.97869 -1.59503 2.90319 X 0 -6.98718 0.98438 1.5686 X 0 -7.03182 -1.72604 0.00363 X 0 -6.89877 3.42959 0.00103 X 0 -6.98876 0.98317 -1.56316 X 0 -6.98101 -1.59733 -2.89722 X 0 -9.44554 0.17312 2.91135 X 0 -9.48754 -2.43072 1.41083 X 0 -9.4054 2.60912 1.50466 X 0 -9.48669 -2.43176 -1.40186 X 0 -9.40767 2.60813 -1.49875 X 0 -9.44708 0.17113 -2.90373 X 0 -9.38322 -2.32976 -4.23046 C 0 0.69225 -1.17049 0.00001 C 0 0.69211 1.17055 -0.00001 C 0 2.09653 -1.21241 0.00001 H 0 0.10244 -2.08214 0.00002 H 0 0.10208 2.08203 -0.00002 H 0 2.60815 -2.16975 0.00002 H 0 2.60828 2.16968 0. H 0 3.89844 0.00001 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 12 12 12 12 12 1 1 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Fri Aug 8 04:19:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 2.811864 0.000000 0.000000 3 6 0 2.096515 1.212408 0.000000 4 6 0 0.692247 -1.170494 0.000009 5 6 0 0.692111 1.170546 -0.000009 6 6 0 2.096529 -1.212407 0.000010 7 1 0 0.102443 -2.082144 0.000017 8 1 0 0.102080 2.082034 -0.000017 9 1 0 2.608145 -2.169753 0.000017 10 1 0 2.608284 2.169676 0.000000 11 1 0 3.898440 0.000012 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 2.811864 0.000000 3 C 2.421840 1.407714 0.000000 4 C 1.359875 2.421328 2.765898 0.000000 5 C 1.359851 2.421472 1.405027 2.341039 0.000000 6 C 2.421851 1.407705 2.424815 1.404907 2.766017 7 H 2.084663 3.417058 3.851026 1.085807 3.305707 8 H 2.084535 3.417278 2.175780 3.305637 1.085794 9 H 3.392676 2.179296 3.420641 2.160830 3.850816 10 H 3.392733 2.179206 1.085481 3.850705 2.161013 11 H 3.898440 1.086576 2.171828 3.413174 3.413311 6 7 8 9 10 6 C 0.000000 7 H 2.175505 0.000000 8 H 3.851125 4.164178 0.000000 9 H 1.085479 2.507234 4.935388 0.000000 10 H 3.420581 4.935303 2.507735 4.339429 0.000000 11 H 2.171829 4.329546 4.329799 2.524429 2.524270 11 11 H 0.000000 Stoichiometry C5H5N Framework group C1[X(C5H5N)] Deg. of freedom 27 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001088 -1.420356 -0.000002 2 6 0 0.001073 1.391506 -0.000002 3 6 0 -1.211885 0.677090 -0.000002 4 6 0 1.169937 -0.729009 0.000008 5 6 0 -1.171102 -0.727345 -0.000011 6 6 0 1.212930 0.675240 0.000008 7 1 0 2.081134 -1.319514 0.000015 8 1 0 -2.083043 -1.316675 -0.000018 9 1 0 2.170669 1.186120 0.000016 10 1 0 -2.168758 1.189595 -0.000002 11 1 0 0.001896 2.478082 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8500938 5.7653774 2.9037133 Leave Link 202 at Fri Aug 8 04:19:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.9810925751 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Aug 8 04:19:45 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4822. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Aug 8 04:19:46 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l308.exe) Leave Link 308 at Fri Aug 8 04:19:47 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 8 04:19:47 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -248.301512849679 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Aug 8 04:19:47 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973411. IEnd= 124398 IEndB= 124398 NGot=1009254400 MDV=1006986549 LenX=1006986549 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.116688794532 DIIS: error= 3.94D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.116688794532 IErMin= 1 ErrMin= 3.94D-02 ErrMax= 3.94D-02 EMaxC= 1.00D-01 BMatC= 8.92D-02 BMatP= 8.92D-02 IDIUse=3 WtCom= 6.06D-01 WtEn= 3.94D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.207 Goal= None Shift= 0.000 GapD= 0.207 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.40D-02 MaxDP=1.22D-01 OVMax= 1.58D-01 Cycle 2 Pass 1 IDiag 1: E= -248.175361417106 Delta-E= -0.058672622574 Rises=F Damp=T DIIS: error= 4.49D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.175361417106 IErMin= 2 ErrMin= 4.49D-03 ErrMax= 4.49D-03 EMaxC= 1.00D-01 BMatC= 3.12D-03 BMatP= 8.92D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.49D-02 Coeff-Com: 0.175D-01 0.983D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.167D-01 0.983D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.62D-03 MaxDP=2.32D-02 DE=-5.87D-02 OVMax= 8.40D-02 Cycle 3 Pass 1 IDiag 1: E= -248.236517336683 Delta-E= -0.061155919577 Rises=F Damp=F DIIS: error= 7.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.236517336683 IErMin= 2 ErrMin= 4.49D-03 ErrMax= 7.40D-03 EMaxC= 1.00D-01 BMatC= 2.79D-03 BMatP= 3.12D-03 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.40D-02 Coeff-Com: -0.226D-01 0.490D+00 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.209D-01 0.454D+00 0.567D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=2.54D-02 DE=-6.12D-02 OVMax= 2.54D-02 Cycle 4 Pass 1 IDiag 1: E= -248.238539232847 Delta-E= -0.002021896164 Rises=F Damp=F DIIS: error= 4.48D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.238539232847 IErMin= 4 ErrMin= 4.48D-03 ErrMax= 4.48D-03 EMaxC= 1.00D-01 BMatC= 7.28D-04 BMatP= 2.79D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.48D-02 Coeff-Com: -0.130D-01 0.970D-01 0.353D+00 0.563D+00 Coeff-En: 0.000D+00 0.000D+00 0.229D+00 0.771D+00 Coeff: -0.124D-01 0.927D-01 0.348D+00 0.572D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=4.93D-04 MaxDP=9.95D-03 DE=-2.02D-03 OVMax= 1.18D-02 Cycle 5 Pass 1 IDiag 1: E= -248.239176252011 Delta-E= -0.000637019165 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239176252011 IErMin= 5 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 7.28D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: -0.730D-02 0.430D-01 0.206D+00 0.367D+00 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.720D-02 0.425D-01 0.203D+00 0.362D+00 0.400D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=1.81D-03 DE=-6.37D-04 OVMax= 4.18D-03 Cycle 6 Pass 1 IDiag 1: E= -248.239236642118 Delta-E= -0.000060390107 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239236642118 IErMin= 6 ErrMin= 1.94D-04 ErrMax= 1.94D-04 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 5.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: -0.331D-03-0.111D-02 0.125D-01 0.208D-01 0.132D+00 0.836D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.331D-03-0.111D-02 0.125D-01 0.208D-01 0.132D+00 0.836D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=3.17D-04 DE=-6.04D-05 OVMax= 5.04D-04 Cycle 7 Pass 1 IDiag 1: E= -248.239237893085 Delta-E= -0.000001250967 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239237893085 IErMin= 7 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03-0.788D-03 0.515D-02 0.777D-02 0.611D-01 0.417D+00 Coeff-Com: 0.510D+00 Coeff: -0.104D-03-0.788D-03 0.515D-02 0.777D-02 0.611D-01 0.417D+00 Coeff: 0.510D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=9.51D-05 DE=-1.25D-06 OVMax= 1.11D-04 Cycle 8 Pass 1 IDiag 1: E= -248.239237928178 Delta-E= -0.000000035093 Rises=F Damp=F DIIS: error= 6.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239237928178 IErMin= 8 ErrMin= 6.84D-06 ErrMax= 6.84D-06 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-04-0.689D-04-0.665D-03-0.204D-02-0.889D-02-0.353D-01 Coeff-Com: 0.185D+00 0.862D+00 Coeff: 0.553D-04-0.689D-04-0.665D-03-0.204D-02-0.889D-02-0.353D-01 Coeff: 0.185D+00 0.862D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=8.51D-07 MaxDP=1.23D-05 DE=-3.51D-08 OVMax= 1.18D-05 Cycle 9 Pass 1 IDiag 1: E= -248.239237931015 Delta-E= -0.000000002837 Rises=F Damp=F DIIS: error= 8.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239237931015 IErMin= 9 ErrMin= 8.49D-07 ErrMax= 8.49D-07 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-05 0.175D-05-0.516D-04-0.281D-03-0.126D-02-0.777D-02 Coeff-Com: 0.835D-02 0.290D-01 0.972D+00 Coeff: 0.707D-05 0.175D-05-0.516D-04-0.281D-03-0.126D-02-0.777D-02 Coeff: 0.835D-02 0.290D-01 0.972D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=1.39D-06 DE=-2.84D-09 OVMax= 1.35D-06 Cycle 10 Pass 1 IDiag 1: E= -248.239237931047 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -248.239237931047 IErMin=10 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 3.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-05 0.156D-05-0.815D-05-0.842D-04-0.391D-03-0.259D-02 Coeff-Com: 0.140D-02-0.379D-02 0.388D+00 0.618D+00 Coeff: 0.209D-05 0.156D-05-0.815D-05-0.842D-04-0.391D-03-0.259D-02 Coeff: 0.140D-02-0.379D-02 0.388D+00 0.618D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=3.78D-07 DE=-3.26D-11 OVMax= 7.61D-07 Cycle 11 Pass 1 IDiag 1: E= -248.239237931048 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -248.239237931048 IErMin=11 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 4.46D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-06 0.551D-06 0.892D-05 0.157D-04 0.540D-04 0.274D-03 Coeff-Com: -0.942D-03-0.113D-01 0.936D-02 0.437D+00 0.565D+00 Coeff: -0.398D-06 0.551D-06 0.892D-05 0.157D-04 0.540D-04 0.274D-03 Coeff: -0.942D-03-0.113D-01 0.936D-02 0.437D+00 0.565D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=1.79D-07 DE=-7.39D-13 OVMax= 3.35D-07 Cycle 12 Pass 1 IDiag 1: E= -248.239237931049 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.89D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -248.239237931049 IErMin=12 ErrMin= 2.89D-09 ErrMax= 2.89D-09 EMaxC= 1.00D-01 BMatC= 6.64D-16 BMatP= 4.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-07-0.313D-07 0.104D-05 0.274D-05 0.111D-04 0.748D-04 Coeff-Com: -0.243D-04-0.885D-03-0.651D-02 0.228D-01 0.467D-01 0.938D+00 Coeff: -0.528D-07-0.313D-07 0.104D-05 0.274D-05 0.111D-04 0.748D-04 Coeff: -0.243D-04-0.885D-03-0.651D-02 0.228D-01 0.467D-01 0.938D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.13D-10 MaxDP=6.76D-09 DE=-6.82D-13 OVMax= 6.23D-09 SCF Done: E(RB+HF-LYP) = -248.239237931 A.U. after 12 cycles Convg = 0.5134D-09 -V/T = 2.0062 S**2 = 0.0000 KE= 2.467013399706D+02 PE=-9.838463439944D+02 EE= 2.849246735176D+02 Leave Link 502 at Fri Aug 8 04:19:51 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.31D-05 Largest core mixing into a valence orbital is 1.37D-05 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 58 NOA= 15 NOB= 15 NVA= 43 NVB= 43 Leave Link 801 at Fri Aug 8 04:19:52 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l914.exe) RHF ground state MDV=1009254400 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T R1, R2, and R3 integrals will be kept in memory, NReq= 7292720. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 400 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 800 roots to seek: 400 dimension of matrix: 1290 Iteration 1 Dimension 400 NMult 400 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 16 NPass= 1 NMax= 400. CISAX will form 400 AO SS matrices at one time. NMat=400 NSing=400. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 16 NPass= 1 NMax= 400. CISAX will form 400 AO SS matrices at one time. NMat=400 NSing=400. New state 5 was old state 6 New state 6 was old state 5 New state 9 was old state 10 New state 10 was old state 11 New state 11 was old state 14 New state 12 was old state 9 New state 13 was old state 12 New state 14 was old state 13 New state 15 was old state 18 New state 16 was old state 15 New state 18 was old state 22 New state 20 was old state 21 New state 21 was old state 16 New state 22 was old state 23 New state 23 was old state 24 New state 24 was old state 25 New state 25 was old state 26 New state 26 was old state 32 New state 30 was old state 20 New state 32 was old state 35 New state 33 was old state 30 New state 35 was old state 33 New state 36 was old state 37 New state 37 was old state 36 New state 38 was old state 39 New state 39 was old state 38 New state 40 was old state 41 New state 41 was old state 40 New state 43 was old state 44 New state 44 was old state 43 New state 47 was old state 48 New state 48 was old state 51 New state 49 was old state 52 New state 50 was old state 47 New state 51 was old state 50 New state 52 was old state 53 New state 53 was old state 49 New state 54 was old state 56 New state 56 was old state 54 New state 58 was old state 60 New state 60 was old state 58 New state 62 was old state 67 New state 64 was old state 66 New state 65 was old state 64 New state 66 was old state 63 New state 67 was old state 62 New state 69 was old state 85 New state 71 was old state 69 New state 73 was old state 71 New state 76 was old state 73 New state 77 was old state 79 New state 78 was old state 77 New state 79 was old state 78 New state 81 was old state 82 New state 82 was old state 76 New state 83 was old state 81 New state 85 was old state 83 New state 86 was old state 88 New state 88 was old state 90 New state 89 was old state 94 New state 90 was old state 86 New state 93 was old state 96 New state 94 was old state 95 New state 95 was old state 99 New state 96 was old state 98 No map to state 97 New state 98 was old state 100 New state 99 was old state 98 New state 100 was old state 89 Excitation Energies [eV] at current iteration: Root 1 : 4.468968737258618 Root 2 : 4.702361577409826 Root 3 : 5.542434437088148 Root 4 : 6.556997668933220 Root 5 : 7.430016407844298 Root 6 : 7.535097927741455 Root 7 : 7.801286699541515 Root 8 : 8.180663673205206 Root 9 : 8.680354718053074 Root 10 : 8.855140655407764 Root 11 : 9.150633384559001 Root 12 : 9.185075984092130 Root 13 : 9.311980538753907 Root 14 : 9.550146591217628 Root 15 : 9.703965748775564 Root 16 : 9.772691468575392 Root 17 : 9.888881580870674 Root 18 : 9.924760613557197 Root 19 : 10.072362970101914 Root 20 : 10.237596642789519 Root 21 : 10.383220151333934 Root 22 : 10.418592673700314 Root 23 : 10.447550186943554 Root 24 : 10.457390478440381 Root 25 : 10.574067271398459 Root 26 : 10.683177531053950 Root 27 : 10.792757789304781 Root 28 : 10.911501824749003 Root 29 : 10.921798387158210 Root 30 : 10.922285174337949 Root 31 : 11.070535206173213 Root 32 : 11.149623565292119 Root 33 : 11.155226898233591 Root 34 : 11.320920225804970 Root 35 : 11.331825215282318 Root 36 : 11.675755935031026 Root 37 : 11.678025975219382 Root 38 : 12.064738123654946 Root 39 : 12.068493831107354 Root 40 : 12.211974137611140 Root 41 : 12.228337315113940 Root 42 : 12.547161270754547 Root 43 : 12.558812152460051 Root 44 : 12.633298417618132 Root 45 : 12.844880816413209 Root 46 : 13.025647408623129 Root 47 : 13.177747577681460 Root 48 : 13.187515236164961 Root 49 : 13.193226063341035 Root 50 : 13.196144569705707 Root 51 : 13.271817852862833 Root 52 : 13.413784447304529 Root 53 : 13.451732262770930 Root 54 : 13.595259490721384 Root 55 : 13.600172309211597 Root 56 : 13.625560382850336 Root 57 : 13.756226965946174 Root 58 : 13.888950965064303 Root 59 : 13.919673583415591 Root 60 : 13.940744057668139 Root 61 : 14.015973385062088 Root 62 : 14.017454140056143 Root 63 : 14.075122835674289 Root 64 : 14.113875220543761 Root 65 : 14.156214610015512 Root 66 : 14.158338894440599 Root 67 : 14.255623138420885 Root 68 : 14.308203216136272 Root 69 : 14.518893550594472 Root 70 : 14.565328014496790 Root 71 : 14.570377280712815 Root 72 : 14.710493904703903 Root 73 : 14.800664373302880 Root 74 : 14.819174575549942 Root 75 : 14.966791573840576 Root 76 : 14.980451042874552 Root 77 : 14.989025545486008 Root 78 : 15.014761547298473 Root 79 : 15.136827350839939 Root 80 : 15.146357419585001 Root 81 : 15.190018305723532 Root 82 : 15.207186740248382 Root 83 : 15.208075991655285 Root 84 : 15.327142810096090 Root 85 : 15.339219265001294 Root 86 : 15.493703731542638 Root 87 : 15.510694470540622 Root 88 : 15.549617481590648 Root 89 : 15.608287907348837 Root 90 : 15.749244968205042 Root 91 : 15.759514946572715 Root 92 : 15.867138678782709 Root 93 : 15.872781467187616 Root 94 : 15.913665034787449 Root 95 : 15.977195666257755 Root 96 : 16.077192353834747 Root 97 : 16.090015991755671 Root 98 : 16.111779704643464 Root 99 : 16.134419042755610 Root 100 : 16.137891628244709 Iteration 2 Dimension 546 NMult 546 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 16 NPass= 1 NMax= 146. CISAX will form 146 AO SS matrices at one time. NMat=146 NSing=146. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 16 NPass= 1 NMax= 146. CISAX will form 146 AO SS matrices at one time. NMat=146 NSing=146. Root 1 not converged, maximum delta is 0.004829780014512 Root 2 not converged, maximum delta is 0.001193729457000 Root 3 not converged, maximum delta is 0.005612435110590 Root 4 not converged, maximum delta is 0.033257461113461 Root 5 not converged, maximum delta is 0.012671081663205 Root 6 not converged, maximum delta is 0.013545859278371 Root 7 not converged, maximum delta is 0.002396742676510 Root 8 not converged, maximum delta is 0.002026359566238 Root 9 not converged, maximum delta is 0.003897716877537 Root 10 not converged, maximum delta is 0.002226143470235 Root 11 not converged, maximum delta is 0.002323852619906 Root 12 not converged, maximum delta is 0.017791600207170 Root 13 not converged, maximum delta is 0.009664649845721 Root 14 not converged, maximum delta is 0.009685636992125 Root 15 not converged, maximum delta is 0.001179017203347 Root 16 not converged, maximum delta is 0.007290936119748 Root 17 not converged, maximum delta is 0.004042562877717 Root 18 not converged, maximum delta is 0.002086853594911 Root 19 not converged, maximum delta is 0.002921279607154 Root 20 not converged, maximum delta is 0.002488134116081 Root 21 not converged, maximum delta is 0.090407379225677 Root 22 not converged, maximum delta is 0.021973346789813 Root 23 not converged, maximum delta is 0.002954720084513 Root 24 not converged, maximum delta is 0.072431332274311 Root 25 not converged, maximum delta is 0.004002112442618 Root 26 not converged, maximum delta is 0.004175339795998 Root 27 not converged, maximum delta is 0.003589955821663 New state 28 was old state 30 Root 28 not converged, maximum delta is 0.030970000190619 New state 29 was old state 28 Root 29 not converged, maximum delta is 0.002576496954253 New state 30 was old state 29 Root 30 not converged, maximum delta is 0.001965641445868 Root 31 not converged, maximum delta is 0.003064773502188 Root 32 not converged, maximum delta is 0.005101766447409 Root 33 not converged, maximum delta is 0.004082249258800 Root 34 not converged, maximum delta is 0.020768059276876 Root 35 not converged, maximum delta is 0.004460579061403 Root 36 not converged, maximum delta is 0.018919393255757 Root 37 not converged, maximum delta is 0.018982131789599 New state 38 was old state 39 Root 38 not converged, maximum delta is 0.004389372696929 New state 39 was old state 38 Root 39 not converged, maximum delta is 0.002575398421017 Root 40 not converged, maximum delta is 0.002622454394857 Root 41 not converged, maximum delta is 0.001944323896191 Root 42 not converged, maximum delta is 0.004564218619818 Root 43 not converged, maximum delta is 0.003627545998100 Root 44 not converged, maximum delta is 0.003767466101619 Root 45 not converged, maximum delta is 0.007353796277014 Root 46 not converged, maximum delta is 0.009351294680061 Root 47 not converged, maximum delta is 0.008730949659273 New state 48 was old state 50 Root 48 not converged, maximum delta is 0.067399495501880 New state 49 was old state 48 Root 49 not converged, maximum delta is 0.004892545225413 New state 50 was old state 49 Root 50 not converged, maximum delta is 0.001710457599913 Root 51 not converged, maximum delta is 0.008000523736601 New state 52 was old state 53 Root 52 not converged, maximum delta is 0.061422926950034 New state 53 was old state 52 Root 53 not converged, maximum delta is 0.001651364260086 Root 54 not converged, maximum delta is 0.003257314374050 Root 55 not converged, maximum delta is 0.002849030375091 Root 56 not converged, maximum delta is 0.002072558773244 Root 57 not converged, maximum delta is 0.002395311983818 Root 58 not converged, maximum delta is 0.003059580652987 Root 59 not converged, maximum delta is 0.021114061731186 Root 60 not converged, maximum delta is 0.004832249746083 Root 61 not converged, maximum delta is 0.013736669073052 Root 62 not converged, maximum delta is 0.002115874880843 Root 63 not converged, maximum delta is 0.012115855719069 Root 64 not converged, maximum delta is 0.002764143472335 New state 65 was old state 66 Root 65 not converged, maximum delta is 0.016152377972965 New state 66 was old state 65 Root 66 not converged, maximum delta is 0.002413385343371 Root 67 not converged, maximum delta is 0.017900871614002 Root 68 not converged, maximum delta is 0.009543928963467 Root 69 not converged, maximum delta is 0.006329081755059 Root 70 not converged, maximum delta is 0.004447585307316 Root 71 not converged, maximum delta is 0.003976780850411 Root 72 not converged, maximum delta is 0.010317741161430 Root 73 not converged, maximum delta is 0.017990063189241 Root 74 not converged, maximum delta is 0.001920697638940 Root 75 not converged, maximum delta is 0.017688489126818 Root 76 not converged, maximum delta is 0.007711983179399 Root 77 not converged, maximum delta is 0.001628011692481 Root 78 not converged, maximum delta is 0.013313966933298 Root 79 not converged, maximum delta is 0.002986854895886 Root 80 not converged, maximum delta is 0.003828301214580 New state 81 was old state 82 Root 81 not converged, maximum delta is 0.013469173750558 New state 82 was old state 81 Root 82 not converged, maximum delta is 0.002524648805476 Root 83 not converged, maximum delta is 0.003363667825986 Root 84 not converged, maximum delta is 0.004532799430571 Root 85 not converged, maximum delta is 0.003317038527587 Root 86 not converged, maximum delta is 0.001524290676899 Root 87 not converged, maximum delta is 0.003852158832629 Root 88 not converged, maximum delta is 0.008461494208295 Root 89 not converged, maximum delta is 0.006840563704492 Root 90 not converged, maximum delta is 0.025700793155527 Root 91 not converged, maximum delta is 0.008650845350352 Root 92 not converged, maximum delta is 0.017012363804931 Root 93 not converged, maximum delta is 0.022510204912019 Root 94 not converged, maximum delta is 0.011928649866975 Root 95 not converged, maximum delta is 0.029867849425775 Root 96 not converged, maximum delta is 0.035623930016140 Root 97 not converged, maximum delta is 0.004113414634482 Root 98 not converged, maximum delta is 0.005402981767938 Root 99 not converged, maximum delta is 0.029034396259587 Root 100 not converged, maximum delta is 0.010486087490619 Excitation Energies [eV] at current iteration: Root 1 : 4.465816672743947 Change is -0.003152064514670 Root 2 : 4.701936498944360 Change is -0.000425078465465 Root 3 : 5.535810383687347 Change is -0.006624053400801 Root 4 : 6.432495278883861 Change is -0.124502390049359 Root 5 : 7.386419915890969 Change is -0.043596491953329 Root 6 : 7.484005475485213 Change is -0.051092452256242 Root 7 : 7.799888484177305 Change is -0.001398215364210 Root 8 : 8.179662449170777 Change is -0.001001224034429 Root 9 : 8.677833371378203 Change is -0.002521346674872 Root 10 : 8.854547974160299 Change is -0.000592681247465 Root 11 : 9.150043059729803 Change is -0.000590324829198 Root 12 : 9.159419859048073 Change is -0.025656125044056 Root 13 : 9.306648190496833 Change is -0.005332348257074 Root 14 : 9.543048981195298 Change is -0.007097610022329 Root 15 : 9.703628904326967 Change is -0.000336844448597 Root 16 : 9.764608944193901 Change is -0.008082524381492 Root 17 : 9.885996219877651 Change is -0.002885360993024 Root 18 : 9.924006665215959 Change is -0.000753948341239 Root 19 : 10.071509147301271 Change is -0.000853822800644 Root 20 : 10.235779239761548 Change is -0.001817403027971 Root 21 : 10.297524688121214 Change is -0.085695463212719 Root 22 : 10.407211330917297 Change is -0.011381342783017 Root 23 : 10.445160205740706 Change is -0.002389981202847 Root 24 : 10.451643596138737 Change is -0.005746882301643 Root 25 : 10.571692454552554 Change is -0.002374816845905 Root 26 : 10.680501505458237 Change is -0.002676025595713 Root 27 : 10.790733927193164 Change is -0.002023862111616 Root 28 : 10.823563012852755 Change is -0.098722161485194 Root 29 : 10.910174668799254 Change is -0.001327155949748 Root 30 : 10.920929272391181 Change is -0.000869114767029 Root 31 : 11.068326949895484 Change is -0.002208256277729 Root 32 : 11.145545612605693 Change is -0.004077952686426 Root 33 : 11.152363447698665 Change is -0.002863450534926 Root 34 : 11.310953858459339 Change is -0.009966367345632 Root 35 : 11.327054025039837 Change is -0.004771190242481 Root 36 : 11.674574600959872 Change is -0.001181334071154 Root 37 : 11.676363025529222 Change is -0.001662949690161 Root 38 : 12.061310992671483 Change is -0.007182838435870 Root 39 : 12.063785042095079 Change is -0.000953081559868 Root 40 : 12.210387284042039 Change is -0.001586853569102 Root 41 : 12.227966926981310 Change is -0.000370388132630 Root 42 : 12.544017371434469 Change is -0.003143899320078 Root 43 : 12.557193659409917 Change is -0.001618493050135 Root 44 : 12.632132398579934 Change is -0.001166019038197 Root 45 : 12.840570005845725 Change is -0.004310810567484 Root 46 : 13.022572770521812 Change is -0.003074638101317 Root 47 : 13.161917399874376 Change is -0.015830177807084 Root 48 : 13.169323360223665 Change is -0.026821209482041 Root 49 : 13.185613803532449 Change is -0.001901432632510 Root 50 : 13.192646639793898 Change is -0.000579423547138 Root 51 : 13.267431898938561 Change is -0.004385953924273 Root 52 : 13.389878307842565 Change is -0.061853954928364 Root 53 : 13.413377926891938 Change is -0.000406520412592 Root 54 : 13.593852479422143 Change is -0.001407011299241 Root 55 : 13.598893171832886 Change is -0.001279137378710 Root 56 : 13.624426166921461 Change is -0.001134215928875 Root 57 : 13.754459377709502 Change is -0.001767588236673 Root 58 : 13.887594579323817 Change is -0.001356385740486 Root 59 : 13.907091524005974 Change is -0.012582059409617 Root 60 : 13.937333444400091 Change is -0.003410613268048 Root 61 : 13.999263814645760 Change is -0.016709570416328 Root 62 : 14.017004289282907 Change is -0.000449850773237 Root 63 : 14.069558236854045 Change is -0.005564598820245 Root 64 : 14.112405503908368 Change is -0.001469716635393 Root 65 : 14.149658436830165 Change is -0.008680457610434 Root 66 : 14.154629357339001 Change is -0.001585252676510 Root 67 : 14.233465383783789 Change is -0.022157754637095 Root 68 : 14.298791043153443 Change is -0.009412172982830 Root 69 : 14.516515426990274 Change is -0.002378123604198 Root 70 : 14.563646488576200 Change is -0.001681525920591 Root 71 : 14.568216736622901 Change is -0.002160544089915 Root 72 : 14.693808613118051 Change is -0.016685291585852 Root 73 : 14.790653138843446 Change is -0.010011234459434 Root 74 : 14.818155099476648 Change is -0.001019476073294 Root 75 : 14.954519932169671 Change is -0.012271641670905 Root 76 : 14.969536917720685 Change is -0.010914125153868 Root 77 : 14.988714137329428 Change is -0.000311408156580 Root 78 : 15.012117693960969 Change is -0.002643853337503 Root 79 : 15.133924370499312 Change is -0.002902980340627 Root 80 : 15.145057383185067 Change is -0.001300036399933 Root 81 : 15.183409220795443 Change is -0.023777519452938 Root 82 : 15.188514878410571 Change is -0.001503427312962 Root 83 : 15.207553954244711 Change is -0.000522037410575 Root 84 : 15.324663605669217 Change is -0.002479204426873 Root 85 : 15.338162335734012 Change is -0.001056929267282 Root 86 : 15.493187029033061 Change is -0.000516702509578 Root 87 : 15.508423457282113 Change is -0.002271013258509 Root 88 : 15.537766418561120 Change is -0.011851063029528 Root 89 : 15.602679332599232 Change is -0.005608574749605 Root 90 : 15.740849068048275 Change is -0.008395900156766 Root 91 : 15.752625333056120 Change is -0.006889613516594 Root 92 : 15.861894168996296 Change is -0.005244509786413 Root 93 : 15.866211740011442 Change is -0.006569727176175 Root 94 : 15.906775280269182 Change is -0.006889754518269 Root 95 : 15.960267890973912 Change is -0.016927775283844 Root 96 : 16.066876971082529 Change is -0.010315382752218 Root 97 : 16.088095851369800 Change is -0.001920140385869 Root 98 : 16.107943750484012 Change is -0.003835954159452 Root 99 : 16.115174284087075 Change is -0.019244758668535 Root 100 : 16.130217941182181 Change is -0.007673687062529 Iteration 3 Dimension 638 NMult 638 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 16 NPass= 1 NMax= 92. CISAX will form 92 AO SS matrices at one time. NMat= 92 NSing= 92. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 16 NPass= 1 NMax= 92. CISAX will form 92 AO SS matrices at one time. NMat= 92 NSing= 92. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.465816672672263 Change is -0.000000000071685 Root 2 : 4.701936498932827 Change is -0.000000000011533 Root 3 : 5.535809062674628 Change is -0.000001321012719 Root 4 : 6.432485575829310 Change is -0.000009703054551 Root 5 : 7.386400839341747 Change is -0.000019076549222 Root 6 : 7.483981454557037 Change is -0.000024020928176 Root 7 : 7.799888484159774 Change is -0.000000000017531 Root 8 : 8.179662449159915 Change is -0.000000000010862 Root 9 : 8.677833371301649 Change is -0.000000000076554 Root 10 : 8.854547974149751 Change is -0.000000000010548 Root 11 : 9.150043059727867 Change is -0.000000000001937 Root 12 : 9.159408883116576 Change is -0.000010975931498 Root 13 : 9.306644530247617 Change is -0.000003660249216 Root 14 : 9.543046148662523 Change is -0.000002832532775 Root 15 : 9.703628904291861 Change is -0.000000000035105 Root 16 : 9.764606644766266 Change is -0.000002299427634 Root 17 : 9.885994446476861 Change is -0.000001773400789 Root 18 : 9.924006665189880 Change is -0.000000000026078 Root 19 : 10.071509147298633 Change is -0.000000000002637 Root 20 : 10.235779239744454 Change is -0.000000000017095 Root 21 : 10.297481616511860 Change is -0.000043071609356 Root 22 : 10.407202487680365 Change is -0.000008843236933 Root 23 : 10.445160205738741 Change is -0.000000000001965 Root 24 : 10.451640457935614 Change is -0.000003138203124 Root 25 : 10.571692454438148 Change is -0.000000000114406 Root 26 : 10.680501505407610 Change is -0.000000000050627 Root 27 : 10.790733927122055 Change is -0.000000000071110 Root 28 : 10.823483461806061 Change is -0.000079551046694 Root 29 : 10.910174668779336 Change is -0.000000000019919 Root 30 : 10.920929272345870 Change is -0.000000000045312 Root 31 : 11.068326949826538 Change is -0.000000000068945 Root 32 : 11.145545612587558 Change is -0.000000000018135 Root 33 : 11.152363447643989 Change is -0.000000000054675 Root 34 : 11.310945896541677 Change is -0.000007961917661 Root 35 : 11.327054025015720 Change is -0.000000000024117 Root 36 : 11.674574600957257 Change is -0.000000000002615 Root 37 : 11.676363025507401 Change is -0.000000000021821 Root 38 : 12.061306345230326 Change is -0.000004647441157 Root 39 : 12.063785042033750 Change is -0.000000000061328 Root 40 : 12.210387284021881 Change is -0.000000000020158 Root 41 : 12.227966926972236 Change is -0.000000000009074 Root 42 : 12.544017371385117 Change is -0.000000000049352 Root 43 : 12.557193659360184 Change is -0.000000000049733 Root 44 : 12.632132398551324 Change is -0.000000000028611 Root 45 : 12.840567558097918 Change is -0.000002447747807 Root 46 : 13.022570279308862 Change is -0.000002491212950 Root 47 : 13.161908686870719 Change is -0.000008713003657 Root 48 : 13.169313410755336 Change is -0.000009949468328 Root 49 : 13.185613803524310 Change is -0.000000000008140 Root 50 : 13.192646639714662 Change is -0.000000000079235 Root 51 : 13.267427547696528 Change is -0.000004351242033 Root 52 : 13.389859973839783 Change is -0.000018334002782 Root 53 : 13.413377926880752 Change is -0.000000000011186 Root 54 : 13.593852479397068 Change is -0.000000000025075 Root 55 : 13.598893171825857 Change is -0.000000000007030 Root 56 : 13.624426166900790 Change is -0.000000000020670 Root 57 : 13.754459377654106 Change is -0.000000000055394 Root 58 : 13.887594579295955 Change is -0.000000000027863 Root 59 : 13.907076276799437 Change is -0.000015247206538 Root 60 : 13.937329480231881 Change is -0.000003964168210 Root 61 : 13.999243859274150 Change is -0.000019955371609 Root 62 : 14.017004289169021 Change is -0.000000000113885 Root 63 : 14.069552176170404 Change is -0.000006060683640 Root 64 : 14.112405503892800 Change is -0.000000000015568 Root 65 : 14.149649970374222 Change is -0.000008466455944 Root 66 : 14.154629356945849 Change is -0.000000000393153 Root 67 : 14.233442514173337 Change is -0.000022869610452 Root 68 : 14.298774410807932 Change is -0.000016632345510 Root 69 : 14.516515426956715 Change is -0.000000000033558 Root 70 : 14.563646488572580 Change is -0.000000000003619 Root 71 : 14.568216736557501 Change is -0.000000000065400 Root 72 : 14.693781422851911 Change is -0.000027190266141 Root 73 : 14.790637451777654 Change is -0.000015687065791 Root 74 : 14.818155099471515 Change is -0.000000000005133 Root 75 : 14.954504336399959 Change is -0.000015595769712 Root 76 : 14.969519908007694 Change is -0.000017009712990 Root 77 : 14.988714137323274 Change is -0.000000000006154 Root 78 : 15.012114803506302 Change is -0.000002890454668 Root 79 : 15.133918835671537 Change is -0.000005534827774 Root 80 : 15.145057383174983 Change is -0.000000000010084 Root 81 : 15.183384280629225 Change is -0.000024940166220 Root 82 : 15.188514878310515 Change is -0.000000000100055 Root 83 : 15.207553954135758 Change is -0.000000000108952 Root 84 : 15.324663605664130 Change is -0.000000000005087 Root 85 : 15.338162335718410 Change is -0.000000000015601 Root 86 : 15.493187028998639 Change is -0.000000000034422 Root 87 : 15.508423457246881 Change is -0.000000000035232 Root 88 : 15.537748375874580 Change is -0.000018042686539 Root 89 : 15.602663189905295 Change is -0.000016142693938 Root 90 : 15.740831972439890 Change is -0.000017095608386 Root 91 : 15.752614402126991 Change is -0.000010930929129 Root 92 : 15.861884467512784 Change is -0.000009701483512 Root 93 : 15.866205873315348 Change is -0.000005866696094 Root 94 : 15.906757934567430 Change is -0.000017345701751 Root 95 : 15.960239376100494 Change is -0.000028514873417 Root 96 : 16.066855489873380 Change is -0.000021481209149 Root 97 : 16.088095851276911 Change is -0.000000000092889 Root 98 : 16.107939516911074 Change is -0.000004233572937 Root 99 : 16.115149628608155 Change is -0.000024655478921 Root 100 : 16.130217941058135 Change is -0.000000000124045 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0000 0.0000 0.2219 0.0054 2 0.0000 0.0000 0.0000 0.0000 3 0.4020 -0.0002 0.0000 0.0219 4 0.0000 0.2548 0.0000 0.0102 5 1.6825 -0.0020 0.0000 0.5123 6 -0.0021 -1.7288 0.0000 0.5480 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.1805 0.0065 9 0.0000 0.0000 -0.0695 0.0010 10 0.0000 0.0000 -0.1153 0.0029 11 0.0000 0.0000 0.0000 0.0000 12 -0.0001 -0.0328 0.0000 0.0002 13 -0.1644 0.0001 0.0000 0.0062 14 0.0000 0.2671 0.0000 0.0167 15 0.0000 0.0000 0.0000 0.0000 16 0.0007 0.0576 0.0000 0.0008 17 -0.3623 0.0007 0.0000 0.0318 18 0.0000 0.0000 0.0310 0.0002 19 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.0000 0.0001 0.0000 21 0.1333 0.0004 0.0000 0.0045 22 0.0024 0.3700 0.0000 0.0349 23 0.0000 0.0000 -0.1488 0.0057 24 0.5204 -0.0017 0.0000 0.0693 25 0.0000 0.0000 -0.0906 0.0021 26 0.0000 0.0000 0.0001 0.0000 27 0.0000 0.0000 -0.0472 0.0006 28 0.0001 0.2262 0.0000 0.0136 29 0.0000 0.0000 0.0002 0.0000 30 0.0000 0.0000 -0.1063 0.0030 31 0.0000 0.0000 0.1199 0.0039 32 0.0000 0.0000 0.0783 0.0017 33 0.0000 0.0000 -0.0013 0.0000 34 0.0002 0.3592 0.0000 0.0358 35 0.0000 0.0000 0.0000 0.0000 36 0.0000 0.0000 0.0210 0.0001 37 0.0000 0.0000 0.1646 0.0078 38 0.3174 -0.0003 0.0000 0.0298 39 0.0000 0.0000 0.0002 0.0000 40 0.0000 0.0000 -0.1236 0.0046 41 0.0000 0.0000 -0.0006 0.0000 42 0.0000 0.0000 -0.2928 0.0264 43 0.0000 0.0000 -0.0001 0.0000 44 0.0000 0.0000 -0.4905 0.0745 45 -0.0862 0.0001 0.0000 0.0023 46 0.4395 -0.0004 0.0000 0.0616 47 -0.5020 -0.0016 0.0000 0.0813 48 -0.0025 0.3524 0.0000 0.0401 49 0.0000 0.0000 -0.0003 0.0000 50 0.0000 0.0000 -0.0482 0.0008 51 -0.0008 -0.2114 0.0000 0.0145 52 0.0001 -0.1578 0.0000 0.0082 53 0.0000 0.0000 -0.0097 0.0000 54 0.0000 0.0000 -0.0018 0.0000 55 0.0000 0.0000 -0.2349 0.0184 56 0.0000 0.0000 0.2768 0.0256 57 0.0000 0.0000 -0.0104 0.0000 58 0.0000 0.0000 -0.0001 0.0000 59 0.0008 0.8189 0.0000 0.2285 60 -0.5879 0.0000 0.0000 0.1180 61 0.0006 -0.2776 0.0000 0.0264 62 0.0000 0.0000 0.0000 0.0000 63 0.1112 -0.0001 0.0000 0.0043 64 0.0000 0.0000 0.3433 0.0408 65 0.7805 -0.0006 0.0000 0.2112 66 -0.0002 0.0000 -0.0003 0.0000 67 -0.0005 0.3663 0.0000 0.0468 68 -0.1037 -0.0002 0.0000 0.0038 69 0.0000 0.0000 0.0000 0.0000 70 0.0000 0.0000 0.0025 0.0000 71 0.0000 0.0000 0.0701 0.0018 72 -0.0001 -0.2248 0.0000 0.0182 73 -0.2542 0.0003 0.0000 0.0234 74 0.0000 0.0000 -0.2166 0.0170 75 0.2726 0.0041 0.0000 0.0272 76 -0.0006 -0.9304 0.0000 0.3175 77 0.0000 0.0000 0.0000 0.0000 78 -0.3508 0.0032 0.0000 0.0453 79 -0.0023 -0.3982 0.0000 0.0588 80 0.0000 0.0000 -0.0045 0.0000 81 1.3980 -0.0016 0.0000 0.7270 82 0.0001 0.0000 0.0000 0.0000 83 0.0000 0.0000 -0.0124 0.0001 84 0.0000 0.0000 0.0000 0.0000 85 0.0000 0.0000 0.2785 0.0291 86 0.0000 0.0000 0.0002 0.0000 87 0.0000 0.0000 0.1005 0.0038 88 0.3060 -0.0004 0.0000 0.0356 89 -0.0003 -0.0725 0.0000 0.0020 90 -0.0002 -0.7383 0.0000 0.2102 91 -0.0168 0.0012 0.0000 0.0001 92 0.0014 0.5317 0.0000 0.1099 93 0.5103 -0.0008 0.0000 0.1012 94 0.0005 0.3894 0.0000 0.0591 95 0.3228 -0.0012 0.0000 0.0407 96 -0.0009 -0.5014 0.0000 0.0990 97 0.0000 0.0000 0.0002 0.0000 98 -0.8150 -0.0002 0.0000 0.2621 99 -0.0029 0.2665 0.0000 0.0280 100 0.0000 0.0000 -0.2842 0.0319 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0000 0.0000 -0.0971 0.0383 2 0.0000 0.0000 0.0000 0.0000 3 -0.0722 0.0000 0.0000 0.0171 4 0.0000 -0.0540 0.0000 0.0082 5 -0.3868 0.0005 0.0000 0.3674 6 0.0005 0.4098 0.0000 0.4070 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0692 0.0106 9 0.0000 0.0000 0.0542 0.0061 10 0.0000 0.0000 0.0502 0.0052 11 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0062 0.0000 0.0001 13 0.0435 0.0000 0.0000 0.0037 14 0.0000 -0.1056 0.0000 0.0212 15 0.0000 0.0000 0.0000 0.0000 16 -0.0002 0.0410 0.0000 0.0031 17 0.1255 -0.0002 0.0000 0.0289 18 0.0000 0.0000 -0.0132 0.0003 19 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.0000 0.0000 0.0000 21 -0.0513 -0.0002 0.0000 0.0046 22 -0.0006 -0.2062 0.0000 0.0741 23 0.0000 0.0000 0.0610 0.0065 24 -0.0970 0.0008 0.0000 0.0163 25 0.0000 0.0000 0.0255 0.0011 26 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.0101 0.0002 28 -0.0001 -0.1029 0.0000 0.0178 29 0.0000 0.0000 -0.0001 0.0000 30 0.0000 0.0000 0.0474 0.0037 31 0.0000 0.0000 -0.0348 0.0020 32 0.0000 0.0000 -0.0376 0.0023 33 0.0000 0.0000 0.0006 0.0000 34 -0.0001 -0.1472 0.0000 0.0348 35 0.0000 0.0000 0.0000 0.0000 36 0.0000 0.0000 -0.0089 0.0001 37 0.0000 0.0000 -0.0699 0.0076 38 -0.1426 0.0002 0.0000 0.0306 39 0.0000 0.0000 -0.0001 0.0000 40 0.0000 0.0000 0.0677 0.0068 41 0.0000 0.0000 0.0003 0.0000 42 0.0000 0.0000 0.1438 0.0299 43 0.0000 0.0000 0.0000 0.0000 44 0.0000 0.0000 0.2039 0.0597 45 -0.0288 0.0000 0.0000 0.0012 46 -0.1742 0.0002 0.0000 0.0423 47 0.2100 0.0004 0.0000 0.0608 48 0.0011 -0.1108 0.0000 0.0169 49 0.0000 0.0000 0.0001 0.0000 50 0.0000 0.0000 0.0361 0.0018 51 0.0004 0.1150 0.0000 0.0181 52 -0.0001 0.0109 0.0000 0.0002 53 0.0000 0.0000 0.0043 0.0000 54 0.0000 0.0000 0.0005 0.0000 55 0.0000 0.0000 0.0741 0.0073 56 0.0000 0.0000 -0.1203 0.0193 57 0.0000 0.0000 -0.0143 0.0003 58 0.0000 0.0000 0.0000 0.0000 59 -0.0004 -0.3658 0.0000 0.1746 60 0.3359 -0.0002 0.0000 0.1469 61 -0.0004 0.0774 0.0000 0.0078 62 0.0000 0.0000 0.0000 0.0000 63 -0.0403 0.0000 0.0000 0.0021 64 0.0000 0.0000 -0.1600 0.0329 65 -0.3871 0.0003 0.0000 0.1921 66 0.0001 0.0000 0.0002 0.0000 67 0.0003 -0.1285 0.0000 0.0211 68 0.0773 0.0001 0.0000 0.0076 69 0.0000 0.0000 0.0000 0.0000 70 0.0000 0.0000 -0.0002 0.0000 71 0.0000 0.0000 -0.0059 0.0000 72 0.0000 -0.0047 0.0000 0.0000 73 0.1983 -0.0002 0.0000 0.0482 74 0.0000 0.0000 0.0940 0.0108 75 -0.0624 -0.0025 0.0000 0.0047 76 0.0007 0.5551 0.0000 0.3734 77 0.0000 0.0000 0.0000 0.0000 78 0.1814 -0.0019 0.0000 0.0398 79 0.0012 0.2303 0.0000 0.0636 80 0.0000 0.0000 0.0203 0.0005 81 -0.7328 0.0009 0.0000 0.6416 82 -0.0001 0.0000 0.0000 0.0000 83 0.0000 0.0000 0.0746 0.0066 84 0.0000 0.0000 0.0000 0.0000 85 0.0000 0.0000 -0.1352 0.0216 86 0.0000 0.0000 -0.0001 0.0000 87 0.0000 0.0000 -0.0450 0.0024 88 -0.1637 0.0001 0.0000 0.0313 89 0.0001 0.0595 0.0000 0.0041 90 0.0000 0.3682 0.0000 0.1562 91 -0.0325 -0.0006 0.0000 0.0012 92 -0.0008 -0.2846 0.0000 0.0926 93 -0.3184 0.0005 0.0000 0.1159 94 -0.0003 -0.2164 0.0000 0.0534 95 -0.1889 0.0007 0.0000 0.0406 96 0.0005 0.3026 0.0000 0.1034 97 0.0000 0.0000 -0.0001 0.0000 98 0.5009 0.0002 0.0000 0.2826 99 0.0018 -0.1689 0.0000 0.0321 100 0.0000 0.0000 0.1964 0.0434 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.9266 -0.0007 0.0000 2 -0.0001 -0.0801 0.0000 3 0.0000 0.0000 0.1192 4 0.0000 0.0000 -0.0002 5 0.0000 0.0000 0.0941 6 0.0000 0.0000 0.0001 7 -0.0004 -0.1737 0.0000 8 -0.3212 0.0003 0.0000 9 -1.7920 0.0014 0.0000 10 -0.0329 -0.0002 0.0000 11 0.0005 0.4558 0.0000 12 0.0000 0.0000 0.0001 13 0.0000 0.0000 -0.0642 14 0.0000 0.0000 -0.0003 15 0.0011 1.1394 0.0000 16 0.0000 0.0000 -0.0022 17 0.0000 0.0000 1.8443 18 -1.1806 0.0006 0.0000 19 0.0003 0.4109 0.0000 20 0.0001 0.4277 0.0000 21 0.0000 0.0000 -0.1127 22 0.0000 0.0000 -0.0004 23 0.1964 -0.0001 0.0000 24 0.0000 0.0000 0.1627 25 -0.2197 0.0008 0.0000 26 -0.0011 -1.4361 0.0000 27 -0.0614 0.0002 0.0000 28 0.0000 0.0000 -0.0002 29 -0.0004 -0.2233 0.0000 30 0.1885 -0.0005 0.0000 31 0.3133 -0.0008 0.0000 32 -1.4646 -0.0027 0.0000 33 0.0187 -0.3155 0.0000 34 0.0000 0.0000 0.0000 35 0.0015 2.0468 0.0000 36 -0.0039 0.0968 0.0000 37 -0.0306 -0.0123 0.0000 38 0.0000 0.0000 0.0059 39 0.0004 0.5985 0.0000 40 0.7554 0.0046 0.0000 41 0.0024 -1.1052 0.0000 42 -0.3023 0.0002 0.0000 43 -0.0001 -0.2947 0.0000 44 -0.0874 0.0004 0.0000 45 0.0000 0.0000 2.8742 46 0.0000 0.0000 -0.5539 47 0.0000 0.0000 -0.7517 48 0.0000 0.0000 -0.0046 49 -0.0008 -0.1312 0.0000 50 0.7629 -0.0010 0.0000 51 0.0000 0.0000 -0.0007 52 0.0000 0.0000 0.0001 53 0.1127 -0.0002 0.0000 54 -0.0004 0.0497 0.0000 55 -0.0434 -0.0004 0.0000 56 -0.0687 0.0000 0.0000 57 0.0169 0.0000 0.0000 58 -0.0001 -0.0690 0.0000 59 0.0000 0.0000 0.0009 60 0.0000 0.0000 -0.8564 61 0.0000 0.0000 0.0028 62 0.0003 0.1103 0.0000 63 0.0000 0.0000 -1.5152 64 -0.0258 0.0001 0.0000 65 0.0000 0.0000 0.4033 66 0.0000 0.0868 -0.0001 67 0.0000 0.0000 -0.0008 68 0.0000 0.0000 -1.4044 69 0.0001 0.3198 0.0000 70 -0.0031 0.0477 0.0000 71 -0.0843 -0.0020 0.0000 72 0.0000 0.0000 0.0004 73 0.0000 0.0000 0.3104 74 -0.0788 0.0001 0.0000 75 0.0000 0.0000 0.9341 76 0.0000 0.0000 0.0055 77 -0.0003 -0.3173 0.0000 78 0.0000 0.0000 0.3238 79 0.0000 0.0000 -0.0005 80 0.2114 -0.0003 0.0000 81 0.0000 0.0000 -0.2843 82 0.0001 0.1036 0.0000 83 0.3448 -0.0004 0.0000 84 -0.0001 0.1480 0.0000 85 -0.1850 0.0002 0.0000 86 -0.0001 0.0319 0.0000 87 0.3402 -0.0003 0.0000 88 0.0000 0.0000 -1.4995 89 0.0000 0.0000 -0.0006 90 0.0000 0.0000 -0.0005 91 0.0000 0.0000 -0.3995 92 0.0000 0.0000 -0.0005 93 0.0000 0.0000 -0.2131 94 0.0000 0.0000 0.0004 95 0.0000 0.0000 -0.7153 96 0.0000 0.0000 0.0015 97 0.0003 0.0212 0.0000 98 0.0000 0.0000 0.6087 99 0.0000 0.0000 0.0033 100 0.4541 0.0007 0.0000 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0000 0.0000 0.0000 0.0011 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 -0.0002 4 0.0000 0.0000 0.0000 0.0002 5 0.0000 0.0000 0.0000 0.0013 6 0.0000 0.0000 0.0000 0.0003 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 -0.0033 10 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0008 12 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0002 15 0.0000 0.0000 0.0000 -0.0019 16 0.0000 0.0000 0.0000 0.0001 17 0.0000 0.0000 0.0000 -0.0012 18 0.0000 0.0000 0.0000 0.0006 19 0.0000 0.0000 0.0000 -0.0005 20 0.0000 0.0000 0.0000 0.0004 21 0.0000 0.0000 0.0000 0.0000 22 0.0000 0.0000 0.0000 0.0002 23 0.0000 0.0000 0.0000 -0.0001 24 0.0000 0.0000 0.0000 0.0005 25 0.0000 0.0000 0.0000 0.0002 26 0.0000 0.0000 0.0000 0.0006 27 0.0000 0.0000 0.0000 0.0000 28 0.0000 0.0000 0.0000 -0.0001 29 0.0000 0.0000 0.0000 -0.0001 30 0.0000 0.0000 0.0000 -0.0001 31 0.0000 0.0000 0.0000 -0.0002 32 0.0000 0.0000 0.0000 -0.0006 33 0.0000 0.0000 0.0000 0.0002 34 0.0000 0.0000 0.0000 0.0012 35 0.0000 0.0000 0.0000 0.0004 36 0.0000 0.0000 0.0000 0.0000 37 0.0000 0.0000 0.0000 0.0002 38 0.0000 0.0000 0.0000 0.0001 39 0.0000 0.0000 0.0000 -0.0005 40 0.0000 0.0000 0.0000 -0.0003 41 0.0000 0.0000 0.0000 0.0007 42 0.0000 0.0000 0.0000 0.0007 43 0.0000 0.0000 0.0000 -0.0001 44 0.0000 0.0000 0.0000 -0.0018 45 0.0000 0.0000 0.0000 0.0023 46 0.0000 0.0000 0.0000 -0.0003 47 0.0000 0.0000 0.0000 0.0010 48 0.0000 0.0000 0.0000 0.0005 49 0.0000 0.0000 0.0000 0.0001 50 0.0000 0.0000 0.0000 -0.0008 51 0.0000 0.0000 0.0000 0.0001 52 0.0000 0.0000 0.0000 0.0000 53 0.0000 0.0000 0.0000 0.0002 54 0.0000 0.0000 0.0000 0.0000 55 0.0000 0.0000 0.0000 0.0001 56 0.0000 0.0000 0.0000 -0.0006 57 0.0000 0.0000 0.0000 0.0001 58 0.0000 0.0000 0.0000 -0.0001 59 0.0000 0.0000 0.0000 -0.0002 60 0.0000 0.0000 0.0000 -0.0002 61 0.0000 0.0000 0.0000 -0.0002 62 0.0000 0.0000 0.0000 0.0000 63 0.0000 0.0000 0.0000 0.0003 64 0.0000 0.0000 0.0000 0.0004 65 0.0000 0.0000 0.0000 -0.0005 66 0.0000 0.0000 0.0000 0.0001 67 0.0000 0.0000 0.0000 0.0000 68 0.0000 0.0000 0.0000 -0.0006 69 0.0000 0.0000 0.0000 0.0001 70 0.0000 0.0000 0.0000 0.0000 71 0.0000 0.0000 0.0000 -0.0002 72 0.0000 0.0000 0.0000 0.0000 73 0.0000 0.0000 0.0000 -0.0005 74 0.0000 0.0000 0.0000 -0.0003 75 0.0000 0.0000 0.0000 0.0002 76 0.0000 0.0000 0.0000 0.0024 77 0.0000 0.0000 0.0000 -0.0011 78 0.0000 0.0000 0.0000 0.0000 79 0.0000 0.0000 0.0000 0.0005 80 0.0000 0.0000 0.0000 0.0000 81 0.0000 0.0000 0.0000 -0.0029 82 0.0000 0.0000 0.0000 0.0000 83 0.0000 0.0000 0.0000 -0.0003 84 0.0000 0.0000 0.0000 0.0000 85 0.0000 0.0000 0.0000 0.0002 86 0.0000 0.0000 0.0000 0.0000 87 0.0000 0.0000 0.0000 0.0006 88 0.0000 0.0000 0.0000 0.0008 89 0.0000 0.0000 0.0000 0.0001 90 0.0000 0.0000 0.0000 0.0003 91 0.0000 0.0000 0.0000 0.0001 92 0.0000 0.0000 0.0000 -0.0001 93 0.0000 0.0000 0.0000 0.0007 94 0.0000 0.0000 0.0000 0.0002 95 0.0000 0.0000 0.0000 -0.0031 96 0.0000 0.0000 0.0000 -0.0002 97 0.0000 0.0000 0.0000 -0.0001 98 0.0000 0.0000 0.0000 0.0046 99 0.0000 0.0000 0.0000 0.0000 100 0.0000 0.0000 0.0000 -0.0040 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0000 0.0000 0.0000 0.0006 2 0.0000 0.0000 0.0000 -0.0001 3 0.0000 0.0000 0.0000 -0.0002 4 0.0000 0.0000 0.0000 0.0002 5 0.0000 0.0000 0.0000 0.0015 6 0.0000 0.0000 0.0000 0.0003 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0001 9 0.0000 0.0000 0.0000 -0.0039 10 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0010 12 0.0000 0.0000 0.0000 -0.0001 13 0.0000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0002 15 0.0000 0.0000 0.0000 -0.0018 16 0.0000 0.0000 0.0000 -0.0001 17 0.0000 0.0000 0.0000 -0.0012 18 0.0000 0.0000 0.0000 0.0004 19 0.0000 0.0000 0.0000 -0.0006 20 0.0000 0.0000 0.0000 0.0004 21 0.0000 0.0000 0.0000 -0.0001 22 0.0000 0.0000 0.0000 0.0001 23 0.0000 0.0000 0.0000 -0.0011 24 0.0000 0.0000 0.0000 0.0017 25 0.0000 0.0000 0.0000 0.0003 26 0.0000 0.0000 0.0000 0.0006 27 0.0000 0.0000 0.0000 0.0000 28 0.0000 0.0000 0.0000 -0.0001 29 0.0000 0.0000 0.0000 -0.0001 30 0.0000 0.0000 0.0000 0.0000 31 0.0000 0.0000 0.0000 -0.0003 32 0.0000 0.0000 0.0000 -0.0006 33 0.0000 0.0000 0.0000 0.0002 34 0.0000 0.0000 0.0000 0.0013 35 0.0000 0.0000 0.0000 0.0007 36 0.0000 0.0000 0.0000 0.0000 37 0.0000 0.0000 0.0000 0.0002 38 0.0000 0.0000 0.0000 0.0001 39 0.0000 0.0000 0.0000 -0.0007 40 0.0000 0.0000 0.0000 -0.0003 41 0.0000 0.0000 0.0000 0.0009 42 0.0000 0.0000 0.0000 0.0006 43 0.0000 0.0000 0.0000 -0.0001 44 0.0000 0.0000 0.0000 -0.0020 45 0.0000 0.0000 0.0000 0.0023 46 0.0000 0.0000 0.0000 -0.0002 47 0.0000 0.0000 0.0000 0.0012 48 0.0000 0.0000 0.0000 0.0007 49 0.0000 0.0000 0.0000 0.0002 50 0.0000 0.0000 0.0000 -0.0011 51 0.0000 0.0000 0.0000 0.0001 52 0.0000 0.0000 0.0000 -0.0001 53 0.0000 0.0000 0.0000 0.0002 54 0.0000 0.0000 0.0000 0.0000 55 0.0000 0.0000 0.0000 0.0002 56 0.0000 0.0000 0.0000 -0.0007 57 0.0000 0.0000 0.0000 0.0000 58 0.0000 0.0000 0.0000 0.0000 59 0.0000 0.0000 0.0000 -0.0003 60 0.0000 0.0000 0.0000 -0.0003 61 0.0000 0.0000 0.0000 -0.0004 62 0.0000 0.0000 0.0000 0.0001 63 0.0000 0.0000 0.0000 0.0008 64 0.0000 0.0000 0.0000 0.0004 65 0.0000 0.0000 0.0000 -0.0005 66 0.0000 0.0000 0.0000 0.0001 67 0.0000 0.0000 0.0000 0.0000 68 0.0000 0.0000 0.0000 -0.0005 69 0.0000 0.0000 0.0000 0.0000 70 0.0000 0.0000 0.0000 0.0000 71 0.0000 0.0000 0.0000 -0.0003 72 0.0000 0.0000 0.0000 0.0002 73 0.0000 0.0000 0.0000 -0.0002 74 0.0000 0.0000 0.0000 -0.0005 75 0.0000 0.0000 0.0000 0.0003 76 0.0000 0.0000 0.0000 0.0022 77 0.0000 0.0000 0.0000 -0.0010 78 0.0000 0.0000 0.0000 -0.0001 79 0.0000 0.0000 0.0000 0.0005 80 0.0000 0.0000 0.0000 0.0000 81 0.0000 0.0000 0.0000 -0.0030 82 0.0000 0.0000 0.0000 0.0000 83 0.0000 0.0000 0.0000 0.0005 84 0.0000 0.0000 0.0000 0.0000 85 0.0000 0.0000 0.0000 0.0003 86 0.0000 0.0000 0.0000 0.0000 87 0.0000 0.0000 0.0000 0.0005 88 0.0000 0.0000 0.0000 0.0004 89 0.0000 0.0000 0.0000 0.0001 90 0.0000 0.0000 0.0000 0.0004 91 0.0000 0.0000 0.0000 -0.0001 92 0.0000 0.0000 0.0000 -0.0001 93 0.0000 0.0000 0.0000 0.0006 94 0.0000 0.0000 0.0000 0.0002 95 0.0000 0.0000 0.0000 -0.0025 96 0.0000 0.0000 0.0000 -0.0002 97 0.0000 0.0000 0.0000 -0.0001 98 0.0000 0.0000 0.0000 0.0043 99 0.0000 0.0000 0.0000 0.0000 100 0.0000 0.0000 0.0000 -0.0035 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 0.0000 -0.0216 0.0144 2 0.0000 0.0000 0.0000 0.0000 3 -0.0290 0.0000 0.0000 0.0193 4 0.0000 -0.0138 0.0000 0.0092 5 -0.6508 0.0000 0.0000 0.4338 6 0.0000 -0.7084 0.0000 0.4723 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0125 0.0083 9 0.0000 0.0000 -0.0038 0.0025 10 0.0000 0.0000 -0.0058 0.0039 11 0.0000 0.0000 0.0000 0.0000 12 0.0000 -0.0002 0.0000 0.0001 13 -0.0072 0.0000 0.0000 0.0048 14 0.0000 -0.0282 0.0000 0.0188 15 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0024 0.0000 -0.0016 17 -0.0455 0.0000 0.0000 0.0303 18 0.0000 0.0000 -0.0004 0.0003 19 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.0000 0.0000 0.0000 21 -0.0068 0.0000 0.0000 0.0046 22 0.0000 -0.0763 0.0000 0.0509 23 0.0000 0.0000 -0.0091 0.0060 24 -0.0505 0.0000 0.0000 0.0336 25 0.0000 0.0000 -0.0023 0.0015 26 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 -0.0005 0.0003 28 0.0000 -0.0233 0.0000 0.0155 29 0.0000 0.0000 0.0000 0.0000 30 0.0000 0.0000 -0.0050 0.0034 31 0.0000 0.0000 -0.0042 0.0028 32 0.0000 0.0000 -0.0029 0.0020 33 0.0000 0.0000 0.0000 0.0000 34 0.0000 -0.0529 0.0000 0.0353 35 0.0000 0.0000 0.0000 0.0000 36 0.0000 0.0000 -0.0002 0.0001 37 0.0000 0.0000 -0.0115 0.0077 38 -0.0453 0.0000 0.0000 0.0302 39 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0000 -0.0084 0.0056 41 0.0000 0.0000 0.0000 0.0000 42 0.0000 0.0000 -0.0421 0.0281 43 0.0000 0.0000 0.0000 0.0000 44 0.0000 0.0000 -0.1000 0.0667 45 0.0025 0.0000 0.0000 -0.0017 46 -0.0766 0.0000 0.0000 0.0510 47 -0.1055 0.0000 0.0000 0.0703 48 0.0000 -0.0391 0.0000 0.0260 49 0.0000 0.0000 0.0000 0.0000 50 0.0000 0.0000 -0.0017 0.0012 51 0.0000 -0.0243 0.0000 0.0162 52 0.0000 -0.0017 0.0000 0.0011 53 0.0000 0.0000 0.0000 0.0000 54 0.0000 0.0000 0.0000 0.0000 55 0.0000 0.0000 -0.0174 0.0116 56 0.0000 0.0000 -0.0333 0.0222 57 0.0000 0.0000 0.0001 -0.0001 58 0.0000 0.0000 0.0000 0.0000 59 0.0000 -0.2996 0.0000 0.1997 60 -0.1975 0.0000 0.0000 0.1316 61 0.0000 -0.0215 0.0000 0.0143 62 0.0000 0.0000 0.0000 0.0000 63 -0.0045 0.0000 0.0000 0.0030 64 0.0000 0.0000 -0.0549 0.0366 65 -0.3022 0.0000 0.0000 0.2014 66 0.0000 0.0000 0.0000 0.0000 67 0.0000 -0.0471 0.0000 0.0314 68 -0.0080 0.0000 0.0000 0.0053 69 0.0000 0.0000 0.0000 0.0000 70 0.0000 0.0000 0.0000 0.0000 71 0.0000 0.0000 -0.0004 0.0003 72 0.0000 0.0011 0.0000 -0.0007 73 -0.0504 0.0000 0.0000 0.0336 74 0.0000 0.0000 -0.0204 0.0136 75 -0.0170 0.0000 0.0000 0.0113 76 0.0000 -0.5165 0.0000 0.3443 77 0.0000 0.0000 0.0000 0.0000 78 -0.0636 0.0000 0.0000 0.0424 79 0.0000 -0.0917 0.0000 0.0611 80 0.0000 0.0000 -0.0001 0.0001 81 -1.0245 0.0000 0.0000 0.6830 82 0.0000 0.0000 0.0000 0.0000 83 0.0000 0.0000 -0.0009 0.0006 84 0.0000 0.0000 0.0000 0.0000 85 0.0000 0.0000 -0.0377 0.0251 86 0.0000 0.0000 0.0000 0.0000 87 0.0000 0.0000 -0.0045 0.0030 88 -0.0501 0.0000 0.0000 0.0334 89 0.0000 -0.0043 0.0000 0.0029 90 0.0000 -0.2718 0.0000 0.1812 91 0.0005 0.0000 0.0000 -0.0004 92 0.0000 -0.1513 0.0000 0.1009 93 -0.1625 0.0000 0.0000 0.1083 94 0.0000 -0.0843 0.0000 0.0562 95 -0.0610 0.0000 0.0000 0.0407 96 0.0000 -0.1517 0.0000 0.1011 97 0.0000 0.0000 0.0000 0.0000 98 -0.4082 0.0000 0.0000 0.2722 99 0.0000 -0.0450 0.0000 0.0300 100 0.0000 0.0000 -0.0558 0.0372 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 4.4658 eV 277.63 nm f=0.0054 21 -> 22 0.67459 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -248.075122179 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 4.7019 eV 263.69 nm f=0.0000 21 -> 23 0.70447 Excited State 3: Singlet-A 5.5358 eV 223.97 nm f=0.0219 19 -> 23 -0.41996 20 -> 22 0.57591 Excited State 4: Singlet-A 6.4325 eV 192.75 nm f=0.0102 19 -> 22 0.42151 20 -> 23 0.51065 Excited State 5: Singlet-A 7.3864 eV 167.85 nm f=0.5123 19 -> 23 0.51665 20 -> 22 0.31339 Excited State 6: Singlet-A 7.4840 eV 165.67 nm f=0.5480 19 -> 22 0.46388 20 -> 23 -0.36844 Excited State 7: Singlet-A 7.7999 eV 158.96 nm f=0.0000 18 -> 22 0.70211 Excited State 8: Singlet-A 8.1797 eV 151.58 nm f=0.0065 18 -> 23 0.70001 Excited State 9: Singlet-A 8.6778 eV 142.87 nm f=0.0010 16 -> 22 -0.41288 21 -> 24 0.55159 Excited State 10: Singlet-A 8.8545 eV 140.02 nm f=0.0029 16 -> 22 0.56127 21 -> 24 0.41494 Excited State 11: Singlet-A 9.1500 eV 135.50 nm f=0.0000 16 -> 23 0.70003 Excited State 12: Singlet-A 9.1594 eV 135.36 nm f=0.0002 17 -> 22 0.63133 19 -> 24 -0.22182 21 -> 25 -0.13889 21 -> 26 -0.10839 Excited State 13: Singlet-A 9.3066 eV 133.22 nm f=0.0062 17 -> 23 0.59455 20 -> 24 -0.37034 Excited State 14: Singlet-A 9.5430 eV 129.92 nm f=0.0167 21 -> 25 0.65163 21 -> 26 -0.21739 Excited State 15: Singlet-A 9.7036 eV 127.77 nm f=0.0000 15 -> 22 0.69932 Excited State 16: Singlet-A 9.7646 eV 126.97 nm f=0.0008 19 -> 24 -0.15318 21 -> 25 0.18200 21 -> 26 0.63957 21 -> 28 -0.13348 Excited State 17: Singlet-A 9.8860 eV 125.41 nm f=0.0318 21 -> 27 0.68678 21 -> 29 0.12919 Excited State 18: Singlet-A 9.9240 eV 124.93 nm f=0.0002 15 -> 23 0.69300 Excited State 19: Singlet-A 10.0715 eV 123.10 nm f=0.0000 20 -> 25 0.69001 20 -> 26 0.13307 Excited State 20: Singlet-A 10.2358 eV 121.13 nm f=0.0000 13 -> 22 -0.11446 14 -> 23 0.10429 20 -> 25 -0.13628 20 -> 26 0.66910 Excited State 21: Singlet-A 10.2975 eV 120.40 nm f=0.0045 17 -> 23 0.31329 20 -> 24 0.56691 Excited State 22: Singlet-A 10.4072 eV 119.13 nm f=0.0349 19 -> 24 -0.27500 21 -> 28 0.63406 Excited State 23: Singlet-A 10.4452 eV 118.70 nm f=0.0057 14 -> 22 -0.16719 19 -> 25 -0.40796 19 -> 26 -0.10936 20 -> 27 0.52741 Excited State 24: Singlet-A 10.4516 eV 118.63 nm f=0.0693 21 -> 27 -0.12783 21 -> 29 0.68849 Excited State 25: Singlet-A 10.5717 eV 117.28 nm f=0.0021 19 -> 25 0.50583 19 -> 26 0.19149 20 -> 27 0.44476 Excited State 26: Singlet-A 10.6805 eV 116.08 nm f=0.0000 13 -> 22 0.67500 Excited State 27: Singlet-A 10.7907 eV 114.90 nm f=0.0006 19 -> 25 -0.21871 19 -> 26 0.64981 20 -> 29 0.14843 Excited State 28: Singlet-A 10.8235 eV 114.55 nm f=0.0136 17 -> 22 0.18320 19 -> 24 0.54534 21 -> 26 0.12658 21 -> 28 0.26150 Excited State 29: Singlet-A 10.9102 eV 113.64 nm f=0.0000 14 -> 23 -0.15287 19 -> 27 0.67431 Excited State 30: Singlet-A 10.9209 eV 113.53 nm f=0.0030 13 -> 23 -0.43147 14 -> 22 0.50685 20 -> 29 -0.20184 Excited State 31: Singlet-A 11.0683 eV 112.02 nm f=0.0039 13 -> 23 -0.23697 19 -> 26 -0.13277 20 -> 29 0.63938 Excited State 32: Singlet-A 11.1455 eV 111.24 nm f=0.0017 13 -> 23 0.49225 14 -> 22 0.44105 19 -> 25 -0.10645 20 -> 29 0.12439 Excited State 33: Singlet-A 11.1524 eV 111.17 nm f=0.0000 14 -> 23 -0.16058 20 -> 28 0.67436 Excited State 34: Singlet-A 11.3109 eV 109.61 nm f=0.0358 21 -> 25 -0.10828 21 -> 30 0.67979 Excited State 35: Singlet-A 11.3271 eV 109.46 nm f=0.0000 14 -> 23 0.62335 18 -> 24 -0.13656 19 -> 27 0.16692 20 -> 26 -0.11028 20 -> 28 0.14183 Excited State 36: Singlet-A 11.6746 eV 106.20 nm f=0.0001 19 -> 29 0.69573 Excited State 37: Singlet-A 11.6764 eV 106.18 nm f=0.0078 19 -> 28 0.69312 Excited State 38: Singlet-A 12.0613 eV 102.79 nm f=0.0298 21 -> 31 0.68466 21 -> 32 -0.13225 Excited State 39: Singlet-A 12.0638 eV 102.77 nm f=0.0000 20 -> 30 0.69729 Excited State 40: Singlet-A 12.2104 eV 101.54 nm f=0.0046 12 -> 22 0.66925 16 -> 24 0.15101 19 -> 30 0.10586 Excited State 41: Singlet-A 12.2280 eV 101.39 nm f=0.0000 13 -> 22 -0.12028 14 -> 23 0.14571 18 -> 24 0.67638 Excited State 42: Singlet-A 12.5440 eV 98.84 nm f=0.0264 17 -> 25 -0.11010 19 -> 30 0.63924 20 -> 31 -0.24302 Excited State 43: Singlet-A 12.5572 eV 98.74 nm f=0.0000 12 -> 23 0.67944 15 -> 24 0.12176 Excited State 44: Singlet-A 12.6321 eV 98.15 nm f=0.0745 19 -> 30 0.24979 20 -> 31 0.64905 Excited State 45: Singlet-A 12.8406 eV 96.56 nm f=0.0023 18 -> 25 0.65244 18 -> 26 -0.24781 Excited State 46: Singlet-A 13.0226 eV 95.21 nm f=0.0616 18 -> 25 0.11551 18 -> 26 0.12770 21 -> 31 0.11610 21 -> 32 0.66044 Excited State 47: Singlet-A 13.1619 eV 94.20 nm f=0.0813 18 -> 25 0.22080 18 -> 26 0.63373 21 -> 32 -0.14648 Excited State 48: Singlet-A 13.1693 eV 94.15 nm f=0.0401 17 -> 24 0.50680 18 -> 27 0.16141 21 -> 33 0.43436 Excited State 49: Singlet-A 13.1856 eV 94.03 nm f=0.0000 19 -> 31 0.70411 Excited State 50: Singlet-A 13.1926 eV 93.98 nm f=0.0008 12 -> 22 -0.16006 16 -> 24 0.67935 Excited State 51: Singlet-A 13.2674 eV 93.45 nm f=0.0145 18 -> 27 0.63438 21 -> 33 -0.28202 Excited State 52: Singlet-A 13.3899 eV 92.60 nm f=0.0082 16 -> 25 0.12155 17 -> 24 0.45131 18 -> 27 -0.22351 21 -> 33 -0.43708 Excited State 53: Singlet-A 13.4134 eV 92.43 nm f=0.0000 21 -> 34 0.70069 Excited State 54: Singlet-A 13.5939 eV 91.21 nm f=0.0000 17 -> 27 -0.15088 20 -> 33 0.68318 Excited State 55: Singlet-A 13.5989 eV 91.17 nm f=0.0184 17 -> 25 0.39994 17 -> 26 0.31411 20 -> 32 0.46168 Excited State 56: Singlet-A 13.6244 eV 91.00 nm f=0.0256 17 -> 25 0.52264 20 -> 32 -0.44696 Excited State 57: Singlet-A 13.7545 eV 90.14 nm f=0.0000 17 -> 25 -0.19440 17 -> 26 0.58270 19 -> 33 -0.19195 20 -> 32 -0.26170 Excited State 58: Singlet-A 13.8876 eV 89.28 nm f=0.0000 17 -> 27 0.56668 19 -> 32 0.38042 20 -> 33 0.14219 Excited State 59: Singlet-A 13.9071 eV 89.15 nm f=0.2285 16 -> 25 0.64316 16 -> 26 -0.12822 18 -> 29 -0.13120 19 -> 34 0.11882 Excited State 60: Singlet-A 13.9373 eV 88.96 nm f=0.1180 18 -> 28 0.53484 20 -> 34 -0.26405 21 -> 35 0.35466 Excited State 61: Singlet-A 13.9992 eV 88.56 nm f=0.0264 16 -> 26 -0.24082 18 -> 29 0.62676 19 -> 34 -0.10544 Excited State 62: Singlet-A 14.0170 eV 88.45 nm f=0.0000 12 -> 23 -0.13321 15 -> 24 0.67789 Excited State 63: Singlet-A 14.0696 eV 88.12 nm f=0.0043 16 -> 27 0.40407 18 -> 28 -0.14711 20 -> 34 0.32747 21 -> 35 0.43839 Excited State 64: Singlet-A 14.1124 eV 87.85 nm f=0.0408 17 -> 26 0.21750 17 -> 28 0.10688 19 -> 33 0.65162 Excited State 65: Singlet-A 14.1496 eV 87.62 nm f=0.2112 15 -> 26 -0.10503 16 -> 27 -0.34624 18 -> 28 -0.36810 20 -> 34 -0.24374 21 -> 35 0.38329 Excited State 66: Singlet-A 14.1546 eV 87.59 nm f=0.0000 15 -> 24 -0.12595 17 -> 27 -0.36741 17 -> 29 0.13296 19 -> 32 0.56390 Excited State 67: Singlet-A 14.2334 eV 87.11 nm f=0.0468 16 -> 25 0.14470 16 -> 26 0.62933 18 -> 29 0.22733 Excited State 68: Singlet-A 14.2988 eV 86.71 nm f=0.0038 16 -> 27 0.44288 18 -> 28 -0.18726 18 -> 30 -0.12817 20 -> 34 -0.43878 21 -> 35 -0.11398 Excited State 69: Singlet-A 14.5165 eV 85.41 nm f=0.0000 10 -> 22 -0.43254 11 -> 23 0.25096 13 -> 24 0.48119 Excited State 70: Singlet-A 14.5636 eV 85.13 nm f=0.0000 17 -> 29 0.67298 19 -> 32 -0.14926 Excited State 71: Singlet-A 14.5682 eV 85.11 nm f=0.0018 17 -> 28 0.63135 19 -> 33 -0.12692 20 -> 35 -0.24951 Excited State 72: Singlet-A 14.6938 eV 84.38 nm f=0.0182 18 -> 29 0.11458 19 -> 34 0.66557 Excited State 73: Singlet-A 14.7906 eV 83.83 nm f=0.0234 15 -> 25 0.61929 18 -> 30 0.28033 20 -> 34 -0.11415 Excited State 74: Singlet-A 14.8182 eV 83.67 nm f=0.0170 17 -> 28 0.26246 20 -> 35 0.64562 Excited State 75: Singlet-A 14.9545 eV 82.91 nm f=0.0272 15 -> 25 -0.19675 15 -> 26 0.25545 16 -> 29 -0.40584 18 -> 30 0.43155 20 -> 34 -0.13055 Excited State 76: Singlet-A 14.9695 eV 82.82 nm f=0.3175 15 -> 27 0.20845 16 -> 28 0.64626 Excited State 77: Singlet-A 14.9887 eV 82.72 nm f=0.0000 21 -> 36 0.70073 Excited State 78: Singlet-A 15.0121 eV 82.59 nm f=0.0453 15 -> 25 -0.13255 15 -> 26 0.21815 16 -> 29 0.55522 18 -> 30 0.33274 Excited State 79: Singlet-A 15.1339 eV 81.92 nm f=0.0588 15 -> 27 0.65125 16 -> 28 -0.22458 Excited State 80: Singlet-A 15.1451 eV 81.86 nm f=0.0000 10 -> 23 -0.33666 11 -> 22 0.56085 14 -> 24 0.23264 Excited State 81: Singlet-A 15.1834 eV 81.66 nm f=0.7270 15 -> 25 0.18648 15 -> 26 0.57472 18 -> 30 -0.28661 Excited State 82: Singlet-A 15.1885 eV 81.63 nm f=0.0000 10 -> 22 0.51940 11 -> 23 0.34354 13 -> 24 0.29863 Excited State 83: Singlet-A 15.2076 eV 81.53 nm f=0.0001 14 -> 24 -0.18411 21 -> 37 0.67458 Excited State 84: Singlet-A 15.3247 eV 80.90 nm f=0.0000 19 -> 35 0.69316 Excited State 85: Singlet-A 15.3382 eV 80.83 nm f=0.0291 10 -> 23 0.34520 14 -> 24 0.58304 21 -> 37 0.16396 Excited State 86: Singlet-A 15.4932 eV 80.02 nm f=0.0000 10 -> 22 -0.14189 11 -> 23 0.55229 13 -> 24 -0.41139 Excited State 87: Singlet-A 15.5084 eV 79.95 nm f=0.0038 17 -> 30 0.68670 Excited State 88: Singlet-A 15.5377 eV 79.80 nm f=0.0356 13 -> 25 -0.10889 21 -> 38 0.67265 Excited State 89: Singlet-A 15.6027 eV 79.46 nm f=0.0020 15 -> 29 0.41701 20 -> 36 0.54700 Excited State 90: Singlet-A 15.7408 eV 78.77 nm f=0.2102 13 -> 27 -0.18326 14 -> 25 0.19835 14 -> 26 0.11219 16 -> 30 0.17599 18 -> 31 0.59790 Excited State 91: Singlet-A 15.7526 eV 78.71 nm f=0.0001 15 -> 28 0.58265 20 -> 37 -0.35095 Excited State 92: Singlet-A 15.8619 eV 78.16 nm f=0.1099 13 -> 27 0.11275 14 -> 25 0.58552 16 -> 30 -0.29734 18 -> 32 0.11552 Excited State 93: Singlet-A 15.8662 eV 78.14 nm f=0.1012 13 -> 25 0.55766 13 -> 26 0.18586 14 -> 27 -0.12475 15 -> 28 -0.21959 18 -> 33 -0.18242 20 -> 37 -0.18989 Excited State 94: Singlet-A 15.9068 eV 77.94 nm f=0.0591 13 -> 27 0.19208 14 -> 25 0.23996 16 -> 30 0.54242 18 -> 31 -0.14826 19 -> 37 0.19761 21 -> 39 0.12055 Excited State 95: Singlet-A 15.9602 eV 77.68 nm f=0.0407 13 -> 25 0.24808 14 -> 27 -0.14001 14 -> 29 -0.12112 15 -> 28 0.27237 20 -> 37 0.54702 Excited State 96: Singlet-A 16.0669 eV 77.17 nm f=0.0990 13 -> 27 0.10898 14 -> 26 -0.13203 14 -> 28 -0.10418 15 -> 29 0.39658 16 -> 30 -0.10111 19 -> 37 -0.24099 20 -> 36 -0.24943 21 -> 39 0.36862 Excited State 97: Singlet-A 16.0881 eV 77.07 nm f=0.0000 17 -> 31 0.68768 19 -> 38 -0.12733 Excited State 98: Singlet-A 16.1079 eV 76.97 nm f=0.2621 13 -> 25 -0.13323 13 -> 26 0.62736 14 -> 27 0.16103 16 -> 31 -0.12260 19 -> 36 0.12412 Excited State 99: Singlet-A 16.1151 eV 76.94 nm f=0.0280 14 -> 26 0.33887 15 -> 29 -0.23221 20 -> 36 0.12992 21 -> 39 0.50993 Excited State 100: Singlet-A 16.1302 eV 76.86 nm f=0.0319 10 -> 23 0.19069 11 -> 22 0.13953 20 -> 38 0.63080 Leave Link 914 at Fri Aug 8 04:21:47 2008, MaxMem= 1009254400 cpu: 1228.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33713 -10.23614 -10.23612 -10.22429 -10.21524 Alpha occ. eigenvalues -- -10.21521 -0.95064 -0.81205 -0.77318 -0.63756 Alpha occ. eigenvalues -- -0.63693 -0.53624 -0.48713 -0.48111 -0.44323 Alpha occ. eigenvalues -- -0.41175 -0.40079 -0.37565 -0.29302 -0.27437 Alpha occ. eigenvalues -- -0.24809 Alpha virt. eigenvalues -- -0.03696 -0.02548 0.12017 0.13714 0.14333 Alpha virt. eigenvalues -- 0.14891 0.17301 0.17549 0.21006 0.23357 Alpha virt. eigenvalues -- 0.26713 0.26929 0.28917 0.31059 0.34538 Alpha virt. eigenvalues -- 0.35217 0.36410 0.37840 0.40403 0.41542 Alpha virt. eigenvalues -- 0.43770 0.43825 0.45044 0.48676 0.50384 Alpha virt. eigenvalues -- 0.56841 0.61817 0.63974 0.66347 0.66962 Alpha virt. eigenvalues -- 0.70591 0.71621 0.90061 1.05068 1.06521 Alpha virt. eigenvalues -- 1.07466 1.09541 1.14357 1.19027 1.20997 Alpha virt. eigenvalues -- 1.36784 1.44179 1.66215 Molecular Orbital Coefficients 17 18 19 20 21 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.40079 -0.37565 -0.29302 -0.27437 -0.24809 1 1 N 1S 0.00000 -0.00001 0.00000 0.00000 0.08180 2 2S 0.00000 0.00002 0.00000 0.00000 -0.18715 3 3S 0.00000 0.00001 0.00000 0.00000 -0.24126 4 4PX 0.00000 -0.25928 0.00000 0.00000 0.00042 5 4PY 0.00000 0.00014 0.00000 0.00000 0.59692 6 4PZ 0.34337 0.00000 -0.40341 0.00008 0.00000 7 5PX 0.00000 -0.00968 0.00000 0.00000 0.00016 8 5PY 0.00000 -0.00001 0.00000 0.00000 0.23828 9 5PZ 0.11115 0.00000 -0.17027 0.00003 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00068 11 2S 0.00000 0.00001 0.00000 0.00000 0.00762 12 3S 0.00000 0.00002 0.00000 0.00000 -0.07350 13 4PX 0.00000 0.33827 0.00000 0.00000 -0.00002 14 4PY 0.00000 -0.00032 0.00000 0.00000 -0.04745 15 4PZ 0.21959 0.00000 0.43331 -0.00015 0.00000 16 5PX 0.00000 0.03151 0.00000 0.00000 -0.00002 17 5PY 0.00000 -0.00004 0.00000 0.00000 -0.01918 18 5PZ 0.06111 0.00000 0.15725 -0.00007 0.00000 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.02424 20 2S 0.00000 0.00229 0.00000 0.00000 -0.05127 21 3S 0.00000 0.01396 0.00000 0.00000 -0.20339 22 4PX 0.00000 -0.29349 0.00000 0.00000 -0.00415 23 4PY 0.00000 -0.05383 0.00000 0.00000 0.20291 24 4PZ 0.23145 0.00000 0.24913 -0.36067 0.00000 25 5PX 0.00000 -0.07701 0.00000 0.00000 0.04794 26 5PY 0.00000 -0.00399 0.00000 0.00000 0.09631 27 5PZ 0.05739 0.00000 0.09948 -0.15032 0.00000 28 4 C 1S 0.00000 -0.00458 0.00000 0.00000 -0.02515 29 2S 0.00000 0.00792 0.00000 0.00000 0.06399 30 3S 0.00000 -0.01492 0.00000 0.00000 0.08856 31 4PX 0.00000 0.25998 0.00000 0.00000 -0.08871 32 4PY 0.00000 -0.03088 0.00000 0.00000 -0.17420 33 4PZ 0.29027 0.00000 -0.15328 0.37019 0.00000 34 5PX 0.00000 0.07274 0.00000 0.00000 0.01519 35 5PY 0.00000 0.01042 0.00000 0.00000 0.11921 36 5PZ 0.08129 0.00000 -0.07229 0.13628 0.00000 37 5 C 1S 0.00000 0.00459 0.00000 0.00000 -0.02515 38 2S 0.00000 -0.00793 0.00000 0.00000 0.06399 39 3S 0.00000 0.01492 0.00000 0.00000 0.08851 40 4PX 0.00000 0.25997 0.00000 0.00000 0.08846 41 4PY 0.00000 0.03043 0.00000 0.00000 -0.17432 42 4PZ 0.29024 0.00000 -0.15352 -0.37011 0.00000 43 5PX 0.00000 0.07272 0.00000 0.00000 -0.01501 44 5PY 0.00000 -0.01056 0.00000 0.00000 0.11927 45 5PZ 0.08128 0.00000 -0.07237 -0.13624 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.02423 47 2S 0.00000 -0.00228 0.00000 0.00000 -0.05127 48 3S 0.00000 -0.01395 0.00000 0.00000 -0.20335 49 4PX 0.00000 -0.29344 0.00000 0.00000 0.00445 50 4PY 0.00000 0.05435 0.00000 0.00000 0.20290 51 4PZ 0.23149 -0.00001 0.24930 0.36052 0.00000 52 5PX 0.00000 -0.07698 0.00000 0.00000 -0.04775 53 5PY 0.00000 0.00411 0.00000 0.00000 0.09639 54 5PZ 0.05740 0.00000 0.09955 0.15026 0.00000 55 7 H 1S 0.00000 0.14969 0.00000 0.00000 0.08492 56 2S 0.00000 0.11920 0.00000 0.00000 0.14475 57 8 H 1S 0.00000 -0.14965 0.00000 0.00000 0.08491 58 2S 0.00000 -0.11918 0.00000 0.00000 0.14476 59 9 H 1S 0.00000 -0.14633 0.00000 0.00000 0.04817 60 2S 0.00000 -0.11171 0.00000 0.00000 0.09086 61 10 H 1S 0.00000 0.14632 0.00000 0.00000 0.04818 62 2S 0.00000 0.11169 0.00000 0.00000 0.09090 63 11 H 1S 0.00000 -0.00003 0.00000 0.00000 -0.04723 64 2S 0.00000 -0.00003 0.00000 0.00000 -0.05421 22 23 24 25 26 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.03696 -0.02548 0.12017 0.13714 0.14333 1 1 N 1S 0.00000 0.00000 0.00000 -0.05397 0.03382 2 2S 0.00000 0.00000 0.00000 0.09906 -0.03201 3 3S 0.00000 0.00000 0.00001 0.67436 -0.48086 4 4PX 0.00000 0.00000 0.00000 0.00011 0.00005 5 4PY 0.00000 0.00000 0.00000 0.13524 0.01363 6 4PZ 0.44287 0.00002 -0.37669 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00020 0.00009 8 5PY 0.00000 0.00000 0.00001 0.29935 -0.02900 9 5PZ 0.37990 0.00002 -0.49370 0.00001 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 -0.12293 0.03437 11 2S 0.00000 0.00000 0.00000 0.16637 0.01924 12 3S -0.00001 0.00000 0.00002 2.76414 -1.24452 13 4PX 0.00000 0.00000 0.00000 0.00021 0.00005 14 4PY 0.00000 0.00000 0.00000 0.34089 0.19544 15 4PZ 0.46734 -0.00007 0.34791 0.00000 0.00000 16 5PX 0.00000 0.00000 0.00000 -0.00041 -0.00041 17 5PY 0.00000 0.00000 0.00000 -0.54508 1.02628 18 5PZ 0.52949 -0.00007 0.71703 0.00000 -0.00001 19 3 C 1S 0.00000 0.00000 0.00000 0.00363 -0.06076 20 2S 0.00000 0.00000 0.00000 0.03178 0.10934 21 3S 0.00000 0.00001 0.00000 -0.31378 1.25382 22 4PX 0.00000 0.00000 0.00000 -0.18808 -0.17994 23 4PY 0.00000 0.00000 0.00000 0.02255 0.21266 24 4PZ -0.21226 0.39390 -0.36770 0.00001 0.00000 25 5PX 0.00000 0.00000 -0.00001 -0.97183 0.48409 26 5PY 0.00000 0.00000 0.00000 -0.46445 0.39655 27 5PZ -0.26482 0.44060 -0.71290 0.00001 0.00001 28 4 C 1S 0.00000 0.00000 0.00000 0.02160 -0.05779 29 2S 0.00000 0.00000 0.00000 0.00504 0.14183 30 3S 0.00000 0.00000 -0.00001 -0.58494 0.80669 31 4PX 0.00000 0.00000 0.00000 0.07630 0.11110 32 4PY 0.00000 0.00000 0.00000 0.06214 -0.13697 33 4PZ -0.25394 0.41005 0.34124 0.00000 0.00000 34 5PX 0.00000 -0.00001 0.00000 0.18253 0.14744 35 5PY 0.00000 0.00000 0.00000 -0.05901 -0.26177 36 5PZ -0.18369 0.42761 0.62090 -0.00001 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.02157 -0.05783 38 2S 0.00000 0.00000 0.00000 0.00507 0.14190 39 3S 0.00000 0.00000 -0.00001 -0.58418 0.80728 40 4PX 0.00000 0.00000 0.00000 -0.07630 -0.11111 41 4PY 0.00000 0.00000 0.00000 0.06224 -0.13660 42 4PZ -0.25400 -0.41007 0.34118 -0.00001 0.00000 43 5PX 0.00000 0.00000 -0.00001 -0.18292 -0.14641 44 5PY 0.00000 0.00000 0.00000 -0.05844 -0.26082 45 5PZ -0.18376 -0.42760 0.62077 -0.00001 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00360 -0.06090 47 2S 0.00000 0.00000 0.00000 0.03182 0.10946 48 3S 0.00000 0.00000 0.00001 -0.31324 1.25702 49 4PX 0.00000 0.00000 0.00000 0.18806 0.18069 50 4PY 0.00000 0.00000 0.00000 0.02218 0.21252 51 4PZ -0.21227 -0.39384 -0.36775 0.00001 0.00000 52 5PX 0.00000 0.00000 0.00001 0.97112 -0.48501 53 5PY 0.00000 0.00000 -0.00001 -0.46648 0.39762 54 5PZ -0.26484 -0.44056 -0.71305 0.00001 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 -0.02086 -0.03188 56 2S 0.00000 0.00000 0.00000 -0.15739 -0.71124 57 8 H 1S 0.00000 0.00000 0.00000 -0.02090 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0.00000 0.00000 0.00000 0.00000 16 5PX -0.00001 0.00003 0.00002 -0.00546 -0.00001 17 5PY -0.01755 0.03999 0.02995 0.00001 -0.01286 18 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.00072 0.00224 -0.00726 -0.01122 0.02959 20 2S 0.00136 -0.00344 0.01206 0.02427 -0.06433 21 3S -0.03479 0.07297 0.09902 -0.03432 -0.28187 22 4PX 0.00933 -0.02366 -0.04234 0.02879 -0.01357 23 4PY -0.00322 0.01365 -0.02899 -0.04350 0.13489 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PX -0.00374 -0.00301 -0.01513 0.09730 0.08056 26 5PY 0.01336 -0.03168 -0.03837 -0.01380 0.12888 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.01359 -0.02297 -0.01526 -0.08074 -0.05824 29 2S -0.02287 0.03711 0.01693 0.17609 0.13069 30 3S 0.01460 -0.02896 -0.03606 0.26750 0.14342 31 4PX 0.06242 -0.13532 -0.08480 -0.33915 -0.25968 32 4PY 0.03597 -0.07914 -0.02334 -0.20455 -0.10028 33 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 34 5PX -0.01069 0.00474 0.00151 -0.12270 0.02142 35 5PY 0.01351 -0.02848 -0.04372 -0.13052 0.18909 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.01359 -0.02297 -0.01524 0.08066 -0.05836 38 2S -0.02287 0.03710 0.01690 -0.17589 0.13095 39 3S 0.01460 -0.02895 -0.03606 -0.26732 0.14375 40 4PX -0.06237 0.13522 0.08478 -0.33850 0.26002 41 4PY 0.03606 -0.07933 -0.02348 0.20489 -0.10094 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PX 0.01070 -0.00478 -0.00157 -0.12252 -0.02096 44 5PY 0.01350 -0.02849 -0.04374 0.13097 0.18897 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00072 0.00224 -0.00727 0.01126 0.02957 47 2S 0.00136 -0.00343 0.01207 -0.02436 -0.06429 48 3S -0.03479 0.07297 0.09902 0.03395 -0.28188 49 4PX -0.00933 0.02369 0.04231 0.02889 0.01374 50 4PY -0.00320 0.01361 -0.02909 0.04365 0.13480 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00377 0.00295 0.01505 0.09722 -0.08046 53 5PY 0.01335 -0.03168 -0.03839 0.01382 0.12899 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.01702 -0.04352 -0.05119 -0.05218 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0.00000 0.00000 0.08615 36 5PZ 0.00000 0.00000 0.09173 0.00000 0.00000 37 5 C 1S 0.00004 0.00000 0.00000 0.00052 0.00000 38 2S -0.00190 0.00000 0.00000 -0.00368 0.00001 39 3S -0.01794 0.00000 0.00000 -0.02501 0.00002 40 4PX -0.00883 0.00000 0.00000 -0.02253 0.00003 41 4PY 0.00000 -0.00001 0.00000 -0.00001 -0.00881 42 4PZ 0.00000 0.00000 -0.00081 0.00000 0.00000 43 5PX -0.02250 0.00001 0.00000 -0.01991 0.00002 44 5PY -0.00003 -0.00880 0.00000 -0.00002 0.00122 45 5PZ 0.00000 0.00000 -0.00292 0.00000 0.00000 46 6 C 1S 0.00000 -0.00578 0.00000 0.00001 0.00064 47 2S 0.00000 0.06466 0.00000 -0.00034 0.00014 48 3S -0.00009 0.05213 0.00000 -0.00073 -0.03643 49 4PX 0.00388 0.00009 0.00000 0.00582 -0.00044 50 4PY 0.00025 0.14845 0.00000 0.00093 0.00275 51 4PZ 0.00000 0.00000 0.05522 0.00000 0.00000 52 5PX -0.01506 0.00036 0.00000 -0.03385 0.00070 53 5PY 0.00060 -0.00269 0.00000 0.00000 0.00442 54 5PZ 0.00000 0.00000 0.03255 0.00000 0.00000 55 7 H 1S 0.09231 0.04009 0.00000 0.02803 0.00260 56 2S 0.04636 0.02759 0.00000 0.02129 -0.00750 57 8 H 1S 0.00001 0.00000 0.00000 0.00105 0.00004 58 2S 0.00130 0.00014 0.00000 0.00301 -0.00038 59 9 H 1S -0.00040 -0.00116 0.00000 -0.00295 0.00242 60 2S -0.00005 -0.00985 0.00000 0.00117 0.01397 61 10 H 1S 0.00000 0.00000 0.00000 -0.00015 0.00007 62 2S 0.00016 -0.00002 0.00000 0.00041 0.00060 63 11 H 1S 0.00000 0.00001 0.00000 -0.00011 0.00040 64 2S -0.00001 0.00090 0.00000 -0.00045 0.00167 36 37 38 39 40 36 5PZ 0.06081 37 5 C 1S 0.00000 2.07765 38 2S 0.00000 -0.03835 0.38984 39 3S 0.00000 -0.03168 0.24339 0.30324 40 4PX 0.00000 0.00000 0.00000 0.00000 0.57950 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PZ -0.00292 0.00000 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 0.07348 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 5PZ -0.00438 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00010 0.00000 47 2S 0.00000 0.00000 -0.00002 -0.00147 -0.00017 48 3S 0.00000 0.00013 -0.00255 -0.01432 -0.00651 49 4PX 0.00000 0.00000 -0.00013 -0.00533 -0.00021 50 4PY 0.00000 0.00000 -0.00008 0.00029 -0.00063 51 4PZ 0.02850 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00000 -0.00009 0.00095 0.00986 0.01123 53 5PY 0.00000 -0.00016 0.00121 0.00149 -0.00011 54 5PZ 0.02397 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00021 0.00001 56 2S 0.00000 0.00000 0.00023 0.00262 0.00130 57 8 H 1S 0.00000 -0.00237 0.04098 0.03185 0.09248 58 2S 0.00000 -0.00057 0.01228 0.00193 0.04646 59 9 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 60 2S 0.00000 0.00000 0.00002 0.00064 0.00016 61 10 H 1S 0.00000 0.00000 -0.00024 -0.00244 -0.00039 62 2S 0.00000 0.00018 -0.00270 -0.00975 -0.00004 63 11 H 1S 0.00000 0.00000 0.00000 0.00010 0.00000 64 2S 0.00000 0.00000 0.00010 0.00129 -0.00001 41 42 43 44 45 41 4PY 0.57405 42 4PZ 0.00000 0.48958 43 5PX 0.00000 0.00000 0.07072 44 5PY 0.04555 0.00000 0.00000 0.08626 45 5PZ 0.00000 0.09173 0.00000 0.00000 0.06081 46 6 C 1S 0.00000 0.00000 -0.00001 0.00028 0.00000 47 2S -0.00006 0.00000 -0.00054 -0.00323 0.00000 48 3S -0.00058 0.00000 -0.00267 -0.01198 0.00000 49 4PX -0.00060 0.00000 -0.00074 0.00005 0.00000 50 4PY 0.00016 0.00000 0.00509 -0.00094 0.00000 51 4PZ 0.00000 -0.00067 0.00000 0.00000 -0.00449 52 5PX -0.00657 0.00000 0.01061 -0.00300 0.00000 53 5PY 0.00071 0.00000 0.00195 0.00100 0.00000 54 5PZ 0.00000 -0.00504 0.00000 0.00000 -0.00962 55 7 H 1S 0.00000 0.00000 0.00105 0.00004 0.00000 56 2S 0.00014 0.00000 0.00301 -0.00038 0.00000 57 8 H 1S 0.03992 0.00000 0.02806 0.00257 0.00000 58 2S 0.02749 0.00000 0.02129 -0.00751 0.00000 59 9 H 1S 0.00000 0.00000 -0.00015 0.00007 0.00000 60 2S -0.00002 0.00000 0.00041 0.00060 0.00000 61 10 H 1S -0.00116 0.00000 -0.00294 0.00242 0.00000 62 2S -0.00986 0.00000 0.00116 0.01399 0.00000 63 11 H 1S 0.00001 0.00000 -0.00011 0.00040 0.00000 64 2S 0.00089 0.00000 -0.00045 0.00167 0.00000 46 47 48 49 50 46 6 C 1S 2.07857 47 2S -0.03750 0.37550 48 3S -0.03197 0.22780 0.30336 49 4PX 0.00000 0.00000 0.00000 0.57950 50 4PY 0.00000 0.00000 0.00000 0.00000 0.57312 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00000 0.00000 0.00000 0.03351 0.00000 53 5PY 0.00000 0.00000 0.00000 0.00000 -0.00063 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 -0.00024 -0.00492 -0.00035 -0.00158 56 2S 0.00021 -0.00301 -0.02062 -0.00181 -0.01696 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 -0.00002 -0.00039 0.00002 -0.00004 59 9 H 1S -0.00229 0.03911 0.02761 0.10232 0.02996 60 2S 0.00014 0.00165 -0.03191 0.06659 0.01733 61 10 H 1S 0.00000 0.00000 0.00007 0.00001 0.00000 62 2S 0.00000 0.00009 0.00052 0.00089 0.00008 63 11 H 1S 0.00000 -0.00021 -0.00196 -0.00040 -0.00127 64 2S 0.00013 -0.00172 -0.00470 -0.00546 -0.01154 51 52 53 54 55 51 4PZ 0.49144 52 5PX 0.00000 0.06089 53 5PY 0.00000 0.00000 0.05105 54 5PZ 0.09944 0.00000 0.00000 0.07157 55 7 H 1S 0.00000 -0.00399 0.00132 0.00000 0.21284 56 2S 0.00000 -0.00605 -0.00304 0.00000 0.08868 57 8 H 1S 0.00000 -0.00018 -0.00012 0.00000 0.00000 58 2S 0.00000 -0.00007 -0.00122 0.00000 0.00000 59 9 H 1S 0.00000 0.02726 0.00567 0.00000 -0.00001 60 2S 0.00000 0.01120 0.00234 0.00000 0.00022 61 10 H 1S 0.00000 0.00054 0.00018 0.00000 0.00000 62 2S 0.00000 0.00157 0.00102 0.00000 0.00000 63 11 H 1S 0.00000 0.00244 -0.00260 0.00000 0.00000 64 2S 0.00000 0.00192 0.00045 0.00000 0.00000 56 57 58 59 60 56 2S 0.11570 57 8 H 1S 0.00000 0.21284 58 2S 0.00004 0.08868 0.11570 59 9 H 1S 0.00000 0.00000 0.00000 0.21043 60 2S 0.00352 0.00000 0.00001 0.08551 0.10929 61 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 62 2S 0.00001 0.00022 0.00352 0.00000 -0.00007 63 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00031 64 2S -0.00008 0.00000 -0.00008 -0.00028 -0.00111 61 62 63 64 61 10 H 1S 0.21043 62 2S 0.08552 0.10931 63 11 H 1S -0.00001 -0.00031 0.21110 64 2S -0.00028 -0.00111 0.08591 0.10539 Gross orbital populations: 1 1 1 N 1S 1.99870 2 2S 0.88087 3 3S 0.72682 4 4PX 0.93495 5 4PY 1.19990 6 4PZ 0.80147 7 5PX -0.12444 8 5PY 0.31392 9 5PZ 0.29842 10 2 C 1S 1.99815 11 2S 0.75458 12 3S 0.48072 13 4PX 0.92417 14 4PY 0.95389 15 4PZ 0.72346 16 5PX -0.04860 17 5PY 0.14483 18 5PZ 0.23892 19 3 C 1S 1.99815 20 2S 0.75026 21 3S 0.48981 22 4PX 0.94379 23 4PY 0.92812 24 4PZ 0.74839 25 5PX 0.09305 26 5PY -0.02726 27 5PZ 0.25482 28 4 C 1S 1.99810 29 2S 0.75946 30 3S 0.48362 31 4PX 0.91497 32 4PY 0.92870 33 4PZ 0.73819 34 5PX 0.11413 35 5PY 0.13628 36 5PZ 0.22746 37 5 C 1S 1.99810 38 2S 0.75946 39 3S 0.48367 40 4PX 0.91511 41 4PY 0.92853 42 4PZ 0.73817 43 5PX 0.11420 44 5PY 0.13624 45 5PZ 0.22747 46 6 C 1S 1.99815 47 2S 0.75026 48 3S 0.48975 49 4PX 0.94385 50 4PY 0.92811 51 4PZ 0.74841 52 5PX 0.09337 53 5PY -0.02758 54 5PZ 0.25480 55 7 H 1S 0.52377 56 2S 0.23884 57 8 H 1S 0.52377 58 2S 0.23880 59 9 H 1S 0.52134 60 2S 0.25229 61 10 H 1S 0.52134 62 2S 0.25230 63 11 H 1S 0.52228 64 2S 0.24443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.170573 -0.038000 -0.046051 0.523207 0.523260 -0.046032 2 C -0.038000 5.030668 0.534739 -0.098193 -0.098153 0.534724 3 C -0.046051 0.534739 5.166342 -0.037415 0.401711 -0.054159 4 C 0.523207 -0.098193 -0.037415 5.399892 -0.225290 0.401749 5 C 0.523260 -0.098153 0.401711 -0.225290 5.399909 -0.037414 6 C -0.046032 0.534724 -0.054159 0.401749 -0.037414 5.166287 7 H -0.031732 0.004676 -0.002015 0.334884 0.008232 -0.061033 8 H -0.031741 0.004671 -0.061007 0.008235 0.334852 -0.002015 9 H 0.003705 -0.014659 0.004962 -0.011786 0.001729 0.296981 10 H 0.003706 -0.014663 0.296954 0.001730 -0.011772 0.004962 11 H -0.000285 0.324308 -0.024926 0.003894 0.003892 -0.024922 7 8 9 10 11 1 N -0.031732 -0.031741 0.003705 0.003706 -0.000285 2 C 0.004676 0.004671 -0.014659 -0.014663 0.324308 3 C -0.002015 -0.061007 0.004962 0.296954 -0.024926 4 C 0.334884 0.008235 -0.011786 0.001730 0.003894 5 C 0.008232 0.334852 0.001729 -0.011772 0.003892 6 C -0.061033 -0.002015 0.296981 0.004962 -0.024922 7 H 0.505909 0.000042 0.003721 0.000007 -0.000082 8 H 0.000042 0.505891 0.000007 0.003721 -0.000082 9 H 0.003721 0.000007 0.490746 -0.000074 -0.001706 10 H 0.000007 0.003721 -0.000074 0.490773 -0.001707 11 H -0.000082 -0.000082 -0.001706 -0.001707 0.488319 Mulliken atomic charges: 1 1 N -0.030610 2 C -0.170118 3 C -0.179134 4 C -0.300907 5 C -0.300956 6 C -0.179128 7 H 0.237392 8 H 0.237427 9 H 0.226373 10 H 0.226364 11 H 0.233296 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.030610 2 C 0.063179 3 C 0.047230 4 C -0.063515 5 C -0.063528 6 C 0.047245 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 441.7510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= 2.6651 Z= 0.0000 Tot= 2.6651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2996 YY= -36.8376 ZZ= -38.1805 XY= -0.0057 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1396 YY= -2.3984 ZZ= -3.7413 XY= -0.0057 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0025 YYY= 19.0849 ZZZ= 0.0000 XYY= 0.0153 XXY= -2.1539 XXZ= 0.0000 XZZ= -0.0007 YZZ= -1.3119 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.1067 YYYY= -284.4554 ZZZZ= -41.9651 XXXY= 0.0081 XXXZ= -0.0004 YYYX= -0.0395 YYYZ= -0.0002 ZZZX= -0.0008 ZZZY= -0.0002 XXYY= -77.5817 XXZZ= -59.5999 YYZZ= -57.4297 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0006 N-N= 2.039810925751D+02 E-N=-9.838463440343D+02 KE= 2.467013399706D+02 Orbital energies and kinetic energies (alpha): 1 2 17 (A)--O -0.40079 1.06440 18 (A)--O -0.37565 1.41782 19 (A)--O -0.29302 1.28011 20 (A)--O -0.27437 1.14202 21 (A)--O -0.24809 1.85869 22 (A)--V -0.03696 1.53889 23 (A)--V -0.02548 1.36318 24 (A)--V 0.12017 1.70349 25 (A)--V 0.13714 1.19021 26 (A)--V 0.14333 1.21181 Total kinetic energy from orbitals= 2.467013399706D+02 Leave Link 601 at Fri Aug 8 04:21:47 2008, MaxMem= 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669338,-2.43175773,-1.40185856\X,0,-9.4076729,2.60813458,-1.49874957\X ,0,-9.44708313,0.17112824,-2.9037272\X,0,-9.38321718,-2.32975548,-4.23 045792\C,0,0.69224689,-1.17049357,0.00000936\C,0,0.69211143,1.17054589 ,-0.00000936\C,0,2.09652857,-1.21240668,0.00000969\H,0,0.10244261,-2.0 821441,0.00001665\H,0,0.10208047,2.08203427,-0.00001665\H,0,2.60814535 ,-2.16975338,0.00001735\H,0,2.60828398,2.16967561,0.\H,0,3.89843957,0. 0000124,0.\\Version=IA64L-G03RevE.01\State=1-A\HF=-248.2392379\RMSD=5. 134e-10\Thermal=0.\PG=C01 [X(C5H5N1)]\\@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 21 minutes 0.3 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 03 at Fri Aug 8 04:21:48 2008.