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/344899/Gau-18053.inp -scrdir=/scratch/batch/344899/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 18054. 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 10-May-2008 ****************************************** %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. %chk=Cu4CO05TD.chk ----------------------------------------------------------------- #P B3LYP/LANL2DZ TD(root=600) SCF=(MaxCycles=900) nosymm Pop=Full ----------------------------------------------------------------- 1/38=1/1; 2/15=1,17=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//1; 5/5=2,7=900,38=5/2; 8/6=1,10=1/1; 9/8=600,42=1/14; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Sat May 10 08:12:27 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) --------- Cu4CO05TD --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cu 0 x1 y1 z1 Cu 0 x2 y2 z2 Cu 0 x3 y3 z3 Cu 0 x4 y4 z4 C 0 x5 y5 z5 O 0 x6 y6 z6 Variables: x1 -3.28431 y1 -0.02236 z1 0.73187 x2 -3.18835 y2 -2.09055 z2 2.11468 x3 -5.30077 y3 -0.95784 z3 1.40738 x4 -4.43398 y4 -3.71656 z4 3.2646 x5 -6.345 y5 -3.16561 z5 2.9492 x6 -6.74387 y6 -2.21074 z6 2.31851 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 IAtWgt= 63 63 63 63 12 16 AtmWgt= 62.9295992 62.9295992 62.9295992 62.9295992 12.0000000 15.9949146 NucSpn= 3 3 3 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 -22.0000000 -22.0000000 -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 2.2233000 2.2233000 2.2233000 0.0000000 0.0000000 Leave Link 101 at Sat May 10 08:12:27 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -3.284313 -0.022357 0.731872 2 29 0 -3.188347 -2.090548 2.114676 3 29 0 -5.300769 -0.957842 1.407380 4 29 0 -4.433983 -3.716556 3.264605 5 6 0 -6.345003 -3.165613 2.949202 6 8 0 -6.743874 -2.210742 2.318512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.489733 0.000000 3 Cu 2.323260 2.499123 0.000000 4 Cu 4.624239 2.349010 3.436729 0.000000 5 C 4.915733 3.437539 2.888233 2.013707 0.000000 6 O 4.390332 3.563393 2.117185 2.915161 1.211877 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry CCu4O Framework group C1[X(CCu4O)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 1.6244750 0.6454567 0.4619302 Leave Link 202 at Sat May 10 08:12:28 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 262 primitive gaussians, 114 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 621.7188517880 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= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:12:28 2008, MaxMem= 1468006400 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= 903 NPrTT= 5381 LenC2= 899 LenP2D= 4262. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 373 NPtTot= 61606 NUsed= 64242 NTot= 64274 NSgBfM= 114 114 114 114. Leave Link 302 at Sat May 10 08:12:29 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l308.exe) Leave Link 308 at Sat May 10 08:12:30 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:12:30 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -564.731367399115 Leave Link 401 at Sat May 10 08:12:31 2008, MaxMem= 1468006400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. Two-electron integral symmetry not used. 64241 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 24167756. IEnd= 925520 IEndB= 925520 NGot=1468006400 MDV=1446418487 LenX=1446418487 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -896.389679498138 DIIS: error= 1.23D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -896.389679498138 IErMin= 1 ErrMin= 1.23D-01 ErrMax= 1.23D-01 EMaxC= 1.00D-01 BMatC= 1.95D+00 BMatP= 1.95D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 GapD= 0.097 DampG=0.500 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.22D+00 MaxDP=3.29D+01 OVMax= 9.87D-01 Cycle 2 Pass 1 IDiag 1: E= -895.477109580521 Delta-E= 0.912569917617 Rises=F Damp=T DIIS: error= 2.68D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -896.389679498138 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 2.68D-02 EMaxC= 1.00D-01 BMatC= 1.78D-01 BMatP= 1.95D+00 IDIUse=3 WtCom= 7.32D-01 WtEn= 2.68D-01 Coeff-Com: -0.123D+00 0.112D+01 Coeff-En: 0.697D+00 0.303D+00 Coeff: 0.973D-01 0.903D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.52D-01 MaxDP=4.06D+00 DE= 9.13D-01 OVMax= 8.40D-01 Cycle 3 Pass 1 IDiag 1: E= -896.744359949154 Delta-E= -1.267250368633 Rises=F Damp=F DIIS: error= 6.50D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -896.744359949154 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 6.50D-02 EMaxC= 1.00D-01 BMatC= 1.04D+00 BMatP= 1.78D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.177D+00 0.211D+00 0.612D+00 Coeff: 0.177D+00 0.211D+00 0.612D+00 Gap= 0.505 Goal= None Shift= 0.000 RMSDP=6.20D-02 MaxDP=1.36D+00 DE=-1.27D+00 OVMax= 9.30D-01 Cycle 4 Pass 1 IDiag 1: E= -858.608107394183 Delta-E= 38.136252554971 Rises=F Damp=F DIIS: error= 3.52D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -896.744359949154 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 3.52D-01 EMaxC= 1.00D-01 BMatC= 2.05D+01 BMatP= 1.78D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.222D+00 0.000D+00 0.703D+00 0.745D-01 Coeff: 0.222D+00 0.000D+00 0.703D+00 0.745D-01 Gap= 0.004 Goal= None Shift= 0.000 RMSDP=5.24D-02 MaxDP=1.22D+00 DE= 3.81D+01 OVMax= 9.15D-01 Cycle 5 Pass 1 IDiag 1: E= -864.270359809296 Delta-E= -5.662252415113 Rises=F Damp=F DIIS: error= 3.29D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -896.744359949154 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 3.29D-01 EMaxC= 1.00D-01 BMatC= 2.68D+01 BMatP= 1.78D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.232D+00 0.000D+00 0.665D+00 0.590D-01 0.446D-01 Coeff: 0.232D+00 0.000D+00 0.665D+00 0.590D-01 0.446D-01 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=4.21D-02 MaxDP=1.32D+00 DE=-5.66D+00 OVMax= 8.77D-01 Cycle 6 Pass 1 IDiag 1: E= -880.591668324817 Delta-E= -16.321308515521 Rises=F Damp=F DIIS: error= 2.81D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -896.744359949154 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 2.81D-01 EMaxC= 1.00D-01 BMatC= 1.87D+01 BMatP= 1.78D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.225D+00 0.000D+00 0.638D+00 0.492D-01 0.358D-01 0.524D-01 Coeff: 0.225D+00 0.000D+00 0.638D+00 0.492D-01 0.358D-01 0.524D-01 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=2.35D-02 MaxDP=6.29D-01 DE=-1.63D+01 OVMax= 8.48D-01 Cycle 7 Pass 1 IDiag 1: E= -886.201961458859 Delta-E= -5.610293134042 Rises=F Damp=F DIIS: error= 2.23D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 3 EnMin= -896.744359949154 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 2.23D-01 EMaxC= 1.00D-01 BMatC= 1.02D+01 BMatP= 1.78D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 6 forward-backward iterations Coeff-En: 0.156D+00 0.000D+00 0.663D+00 0.348D-01 0.706D-02 0.526D-01 Coeff-En: 0.865D-01 Coeff: 0.156D+00 0.000D+00 0.663D+00 0.348D-01 0.706D-02 0.526D-01 Coeff: 0.865D-01 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.19D-02 MaxDP=6.05D-01 DE=-5.61D+00 OVMax= 9.41D-01 Cycle 8 Pass 1 IDiag 1: E= -879.614161234379 Delta-E= 6.587800224479 Rises=F Damp=F DIIS: error= 4.31D-01 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 3 EnMin= -896.744359949154 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 4.31D-01 EMaxC= 1.00D-01 BMatC= 2.00D+01 BMatP= 1.78D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.147D+00 0.000D+00 0.648D+00 0.253D-01 0.000D+00 0.533D-01 Coeff-En: 0.801D-01 0.467D-01 Coeff: 0.147D+00 0.000D+00 0.648D+00 0.253D-01 0.000D+00 0.533D-01 Coeff: 0.801D-01 0.467D-01 Gap= -0.003 Goal= None Shift= 0.000 RMSDP=2.24D-02 MaxDP=6.39D-01 DE= 6.59D+00 OVMax= 8.52D-01 Cycle 9 Pass 1 IDiag 1: E= -890.276011979073 Delta-E= -10.661850744694 Rises=F Damp=F DIIS: error= 2.36D-01 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 3 EnMin= -896.744359949154 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 2.36D-01 EMaxC= 1.00D-01 BMatC= 9.67D+00 BMatP= 1.78D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.613D-01 0.000D+00 0.676D+00 0.000D+00 0.000D+00 0.365D-01 Coeff-En: 0.707D-01 0.338D-01 0.122D+00 Coeff: 0.613D-01 0.000D+00 0.676D+00 0.000D+00 0.000D+00 0.365D-01 Coeff: 0.707D-01 0.338D-01 0.122D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.69D-02 MaxDP=5.74D-01 DE=-1.07D+01 OVMax= 8.07D-01 Cycle 10 Pass 1 IDiag 1: E= -897.507724565402 Delta-E= -7.231712586329 Rises=F Damp=F DIIS: error= 8.89D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -897.507724565402 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 8.89D-02 EMaxC= 1.00D-01 BMatC= 6.12D-01 BMatP= 1.78D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.308D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.251D-02 0.000D+00 0.403D-01 0.650D+00 Coeff: 0.000D+00 0.000D+00 0.308D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.251D-02 0.000D+00 0.403D-01 0.650D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.34D-02 MaxDP=2.54D-01 DE=-7.23D+00 OVMax= 3.09D-01 Cycle 11 Pass 1 IDiag 1: E= -897.228231480545 Delta-E= 0.279493084857 Rises=F Damp=F DIIS: error= 6.66D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -897.507724565402 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 6.66D-02 EMaxC= 1.00D-01 BMatC= 9.21D-01 BMatP= 1.78D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.386D-01 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.575D+00 0.386D+00 Coeff: 0.000D+00 0.000D+00 0.386D-01 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.575D+00 0.386D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.09D-02 MaxDP=1.88D-01 DE= 2.79D-01 OVMax= 3.22D-01 Cycle 12 Pass 1 IDiag 1: E= -897.786649621958 Delta-E= -0.558418141414 Rises=F Damp=F DIIS: error= 3.64D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -897.786649621958 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 3.64D-02 EMaxC= 1.00D-01 BMatC= 1.89D-01 BMatP= 1.78D-01 IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.114D+00 0.106D+00-0.458D-01 0.101D-02 0.220D-02-0.484D-02 Coeff-Com: 0.506D-02-0.243D-02-0.262D-02 0.255D+00 0.153D+00 0.647D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.711D-03 0.000D+00 0.000D+00 0.321D+00 0.134D+00 0.544D+00 Coeff: -0.726D-01 0.676D-01-0.291D-01 0.642D-03 0.140D-02-0.308D-02 Coeff: 0.348D-02-0.155D-02-0.167D-02 0.279D+00 0.146D+00 0.610D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.85D-03 MaxDP=9.91D-02 DE=-5.58D-01 OVMax= 2.66D-01 Cycle 13 Pass 1 IDiag 1: E= -897.935369169371 Delta-E= -0.148719547412 Rises=F Damp=F DIIS: error= 1.18D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -897.935369169371 IErMin=13 ErrMin= 1.18D-02 ErrMax= 1.18D-02 EMaxC= 1.00D-01 BMatC= 1.49D-02 BMatP= 1.78D-01 IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01 Coeff-Com: -0.960D-01 0.564D-01-0.511D-01 0.741D-03 0.851D-03-0.504D-02 Coeff-Com: 0.357D-02 0.133D-02-0.395D-03 0.111D+00 0.388D-01 0.468D+00 Coeff-Com: 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.225D-01 Coeff-En: 0.978D+00 Coeff: -0.847D-01 0.498D-01-0.451D-01 0.653D-03 0.751D-03-0.444D-02 Coeff: 0.315D-02 0.117D-02-0.348D-03 0.982D-01 0.342D-01 0.415D+00 Coeff: 0.531D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.38D-03 MaxDP=6.75D-02 DE=-1.49D-01 OVMax= 1.54D-01 Cycle 14 Pass 1 IDiag 1: E= -897.941395848297 Delta-E= -0.006026678926 Rises=F Damp=F DIIS: error= 9.09D-03 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -897.941395848297 IErMin=14 ErrMin= 9.09D-03 ErrMax= 9.09D-03 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 1.49D-02 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.09D-02 Coeff-Com: -0.643D-01 0.605D-01-0.150D-01-0.283D-03-0.379D-03-0.457D-03 Coeff-Com: -0.764D-03 0.467D-03 0.197D-02 0.209D-01 0.172D-01 0.656D-01 Coeff-Com: 0.301D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.415D+00 0.585D+00 Coeff: -0.584D-01 0.550D-01-0.137D-01-0.257D-03-0.345D-03-0.415D-03 Coeff: -0.695D-03 0.425D-03 0.179D-02 0.190D-01 0.156D-01 0.597D-01 Coeff: 0.311D+00 0.611D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=8.98D-04 MaxDP=2.02D-02 DE=-6.03D-03 OVMax= 5.90D-02 Cycle 15 Pass 1 IDiag 1: E= -897.950308243554 Delta-E= -0.008912395257 Rises=F Damp=F DIIS: error= 7.38D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -897.950308243554 IErMin=15 ErrMin= 7.38D-03 ErrMax= 7.38D-03 EMaxC= 1.00D-01 BMatC= 6.87D-03 BMatP= 1.40D-02 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.38D-02 Coeff-Com: -0.531D-01 0.471D-01 0.695D-03-0.141D-03-0.179D-04 0.711D-04 Coeff-Com: 0.905D-04-0.424D-05 0.491D-03 0.171D-01 0.125D-01-0.343D-01 Coeff-Com: 0.350D-01 0.177D+00 0.797D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.507D-01 0.000D+00 0.949D+00 Coeff: -0.492D-01 0.436D-01 0.643D-03-0.130D-03-0.166D-04 0.658D-04 Coeff: 0.838D-04-0.392D-05 0.455D-03 0.158D-01 0.116D-01-0.318D-01 Coeff: 0.361D-01 0.164D+00 0.809D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.70D-04 MaxDP=3.86D-03 DE=-8.91D-03 OVMax= 7.17D-03 Cycle 16 Pass 1 IDiag 1: E= -897.952335074135 Delta-E= -0.002026830581 Rises=F Damp=F DIIS: error= 5.47D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -897.952335074135 IErMin=16 ErrMin= 5.47D-03 ErrMax= 5.47D-03 EMaxC= 1.00D-01 BMatC= 4.19D-03 BMatP= 6.87D-03 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.47D-02 Coeff-Com: -0.379D-01 0.322D-01 0.464D-02-0.604D-04 0.578D-05-0.217D-03 Coeff-Com: -0.898D-04 0.452D-03 0.330D-04 0.145D-01 0.124D-01-0.495D-01 Coeff-Com: -0.993D-01-0.111D+00 0.123D+00 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.358D-01 0.304D-01 0.438D-02-0.571D-04 0.546D-05-0.205D-03 Coeff: -0.849D-04 0.427D-03 0.312D-04 0.137D-01 0.118D-01-0.468D-01 Coeff: -0.939D-01-0.105D+00 0.116D+00 0.111D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=4.27D-03 DE=-2.03D-03 OVMax= 7.93D-03 Cycle 17 Pass 1 IDiag 1: E= -897.953910856723 Delta-E= -0.001575782588 Rises=F Damp=F DIIS: error= 4.05D-03 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -897.953910856723 IErMin=17 ErrMin= 4.05D-03 ErrMax= 4.05D-03 EMaxC= 1.00D-01 BMatC= 2.24D-03 BMatP= 4.19D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.05D-02 Coeff-Com: -0.138D-01 0.108D-01 0.273D-03-0.644D-04 0.193D-04-0.139D-03 Coeff-Com: 0.238D-03 0.121D-03 0.382D-03 0.823D-02 0.801D-02-0.192D-01 Coeff-Com: -0.142D+00-0.216D+00-0.669D+00 0.740D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.133D-01 0.103D-01 0.262D-03-0.618D-04 0.185D-04-0.133D-03 Coeff: 0.229D-03 0.116D-03 0.367D-03 0.790D-02 0.769D-02-0.184D-01 Coeff: -0.136D+00-0.208D+00-0.641D+00 0.710D+00 0.128D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.48D-04 MaxDP=8.24D-03 DE=-1.58D-03 OVMax= 7.00D-03 Cycle 18 Pass 1 IDiag 1: E= -897.955455678132 Delta-E= -0.001544821409 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -897.955455678132 IErMin=18 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 2.24D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.380D-03 0.135D-02-0.384D-03 0.175D-04-0.171D-04-0.840D-04 Coeff-Com: -0.216D-04 0.396D-04 0.391D-04 0.201D-02 0.149D-02 0.207D-02 Coeff-Com: -0.258D-01-0.516D-01-0.378D+00-0.120D+00 0.621D+00 0.948D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.375D-03 0.133D-02-0.379D-03 0.172D-04-0.169D-04-0.828D-04 Coeff: -0.213D-04 0.391D-04 0.386D-04 0.198D-02 0.147D-02 0.204D-02 Coeff: -0.255D-01-0.509D-01-0.373D+00-0.119D+00 0.613D+00 0.949D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=3.76D-03 DE=-1.54D-03 OVMax= 4.92D-03 Cycle 19 Pass 1 IDiag 1: E= -897.955681616369 Delta-E= -0.000225938237 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -897.955681616369 IErMin=19 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 2.60D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.476D-03-0.580D-04-0.129D-03-0.385D-05 0.115D-05-0.105D-04 Coeff-Com: 0.879D-05 0.848D-06-0.128D-04 0.133D-03 0.183D-03 0.670D-03 Coeff-Com: 0.416D-02 0.818D-02-0.253D-01-0.828D-01 0.140D-01 0.249D+00 Coeff-Com: 0.832D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.476D-03-0.579D-04-0.129D-03-0.384D-05 0.115D-05-0.105D-04 Coeff: 0.878D-05 0.847D-06-0.128D-04 0.132D-03 0.183D-03 0.669D-03 Coeff: 0.416D-02 0.817D-02-0.253D-01-0.827D-01 0.139D-01 0.248D+00 Coeff: 0.832D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=4.70D-04 DE=-2.26D-04 OVMax= 7.68D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -897.955683701743 Delta-E= -0.000002085374 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -897.955683701743 IErMin=20 ErrMin= 4.33D-05 ErrMax= 4.33D-05 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 2.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-04-0.385D-04-0.106D-04 0.514D-06 0.798D-06-0.257D-05 Coeff-Com: 0.141D-05-0.367D-06-0.290D-05-0.120D-03 0.944D-04 0.110D-03 Coeff-Com: 0.108D-02 0.431D-02 0.596D-02-0.867D-02-0.105D-01 0.719D-02 Coeff-Com: 0.164D+00 0.837D+00 Coeff: 0.270D-04-0.385D-04-0.106D-04 0.514D-06 0.798D-06-0.257D-05 Coeff: 0.141D-05-0.367D-06-0.290D-05-0.120D-03 0.944D-04 0.110D-03 Coeff: 0.108D-02 0.431D-02 0.596D-02-0.867D-02-0.105D-01 0.719D-02 Coeff: 0.164D+00 0.837D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.22D-06 MaxDP=6.05D-05 DE=-2.09D-06 OVMax= 2.12D-04 Cycle 21 Pass 1 IDiag 1: E= -897.955683900033 Delta-E= -0.000000198291 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -897.955683900033 IErMin=20 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04 0.380D-05 0.211D-05-0.318D-08 0.135D-06-0.167D-05 Coeff-Com: 0.487D-06-0.989D-07-0.278D-04 0.212D-04-0.263D-04-0.119D-03 Coeff-Com: 0.434D-03 0.274D-02 0.188D-02-0.325D-03-0.117D-01-0.193D-01 Coeff-Com: 0.869D-01 0.939D+00 Coeff: -0.157D-04 0.380D-05 0.211D-05-0.318D-08 0.135D-06-0.167D-05 Coeff: 0.487D-06-0.989D-07-0.278D-04 0.212D-04-0.263D-04-0.119D-03 Coeff: 0.434D-03 0.274D-02 0.188D-02-0.325D-03-0.117D-01-0.193D-01 Coeff: 0.869D-01 0.939D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.65D-05 DE=-1.98D-07 OVMax= 5.76D-05 Cycle 22 Pass 1 IDiag 1: E= -897.955683912165 Delta-E= -0.000000012131 Rises=F Damp=F DIIS: error= 8.78D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -897.955683912165 IErMin=20 ErrMin= 8.78D-07 ErrMax= 8.78D-07 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-05 0.341D-05 0.177D-05-0.221D-07-0.104D-06-0.110D-06 Coeff-Com: 0.115D-06-0.296D-05-0.197D-05-0.352D-04-0.392D-04-0.596D-04 Coeff-Com: 0.100D-02 0.133D-02-0.524D-03-0.467D-02-0.209D-01-0.398D-01 Coeff-Com: 0.338D+00 0.726D+00 Coeff: -0.213D-05 0.341D-05 0.177D-05-0.221D-07-0.104D-06-0.110D-06 Coeff: 0.115D-06-0.296D-05-0.197D-05-0.352D-04-0.392D-04-0.596D-04 Coeff: 0.100D-02 0.133D-02-0.524D-03-0.467D-02-0.209D-01-0.398D-01 Coeff: 0.338D+00 0.726D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=6.20D-06 DE=-1.21D-08 OVMax= 1.97D-05 Cycle 23 Pass 1 IDiag 1: E= -897.955683912677 Delta-E= -0.000000000512 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -897.955683912677 IErMin=20 ErrMin= 7.20D-07 ErrMax= 7.20D-07 EMaxC= 1.00D-01 BMatC= 4.90D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-05 0.644D-06 0.107D-05-0.178D-07 0.117D-06-0.920D-07 Coeff-Com: 0.221D-06-0.179D-05-0.639D-05-0.295D-04-0.971D-04 0.867D-04 Coeff-Com: 0.547D-03 0.707D-04-0.130D-02-0.823D-02-0.219D-01 0.111D+00 Coeff-Com: 0.309D+00 0.611D+00 Coeff: -0.151D-05 0.644D-06 0.107D-05-0.178D-07 0.117D-06-0.920D-07 Coeff: 0.221D-06-0.179D-05-0.639D-05-0.295D-04-0.971D-04 0.867D-04 Coeff: 0.547D-03 0.707D-04-0.130D-02-0.823D-02-0.219D-01 0.111D+00 Coeff: 0.309D+00 0.611D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.39D-06 DE=-5.12D-10 OVMax= 5.13D-06 Cycle 24 Pass 1 IDiag 1: E= -897.955683912719 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -897.955683912719 IErMin=20 ErrMin= 2.45D-07 ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 6.74D-12 BMatP= 4.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-06-0.551D-06-0.135D-06 0.188D-07 0.189D-07 0.152D-05 Coeff-Com: -0.100D-05 0.529D-05-0.215D-06-0.370D-04-0.138D-03-0.434D-04 Coeff-Com: 0.798D-04 0.438D-03 0.367D-03-0.269D-02-0.105D-01 0.104D-01 Coeff-Com: 0.192D+00 0.810D+00 Coeff: 0.215D-06-0.551D-06-0.135D-06 0.188D-07 0.189D-07 0.152D-05 Coeff: -0.100D-05 0.529D-05-0.215D-06-0.370D-04-0.138D-03-0.434D-04 Coeff: 0.798D-04 0.438D-03 0.367D-03-0.269D-02-0.105D-01 0.104D-01 Coeff: 0.192D+00 0.810D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.49D-08 MaxDP=6.98D-07 DE=-4.25D-11 OVMax= 1.42D-06 Cycle 25 Pass 1 IDiag 1: E= -897.955683912726 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 9.27D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -897.955683912726 IErMin=20 ErrMin= 9.27D-08 ErrMax= 9.27D-08 EMaxC= 1.00D-01 BMatC= 8.73D-13 BMatP= 6.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-06-0.975D-08-0.121D-07 0.160D-08 0.265D-07-0.168D-07 Coeff-Com: -0.176D-06 0.187D-05 0.729D-06 0.331D-05-0.197D-04-0.247D-04 Coeff-Com: 0.903D-04 0.357D-03 0.671D-03-0.849D-02-0.151D-01 0.158D-01 Coeff-Com: 0.698D-01 0.937D+00 Coeff: 0.115D-06-0.975D-08-0.121D-07 0.160D-08 0.265D-07-0.168D-07 Coeff: -0.176D-06 0.187D-05 0.729D-06 0.331D-05-0.197D-04-0.247D-04 Coeff: 0.903D-04 0.357D-03 0.671D-03-0.849D-02-0.151D-01 0.158D-01 Coeff: 0.698D-01 0.937D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.86D-07 DE=-7.28D-12 OVMax= 3.93D-07 Cycle 26 Pass 1 IDiag 1: E= -897.955683912726 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.56D-09 at cycle 26 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -897.955683912726 IErMin=20 ErrMin= 4.56D-09 ErrMax= 4.56D-09 EMaxC= 1.00D-01 BMatC= 3.76D-15 BMatP= 8.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.17D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.18D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.96D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.10D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.12D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.764D-07-0.123D-06-0.402D-06-0.529D-06 0.159D-05-0.830D-06 Coeff-Com: 0.435D-05 0.195D-04 0.395D-04-0.476D-03-0.120D-02-0.457D-02 Coeff-Com: -0.690D-02 0.651D-01 0.948D+00 Coeff: 0.764D-07-0.123D-06-0.402D-06-0.529D-06 0.159D-05-0.830D-06 Coeff: 0.435D-05 0.195D-04 0.395D-04-0.476D-03-0.120D-02-0.457D-02 Coeff: -0.690D-02 0.651D-01 0.948D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.13D-09 MaxDP=1.21D-08 DE= 6.82D-13 OVMax= 4.27D-08 SCF Done: E(RB+HF-LYP) = -897.955683913 A.U. after 26 cycles Convg = 0.1127D-08 -V/T = 2.4417 S**2 = 0.0000 KE= 6.228399539673D+02 PE=-3.432204837130D+03 EE= 1.289690347462D+03 Leave Link 502 at Sat May 10 08:12:43 2008, MaxMem= 1468006400 cpu: 46.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 3.16D-05 Largest core mixing into a valence orbital is 1.18D-05 Range of M.O.s used for correlation: 3 106 NBasis= 106 NAE= 45 NBE= 45 NFC= 2 NFV= 0 NROrb= 104 NOA= 43 NOB= 43 NVA= 61 NVB= 61 **** Warning!!: The smallest alpha delta epsilon is 0.94259692D-01 Leave Link 801 at Sat May 10 08:12:43 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l914.exe) RHF ground state MDV=1468006400 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T R1, R2, and R3 integrals will be kept in memory, NReq= 65281870. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Making orbital integer symmetry assigments: 2400 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: 4800 roots to seek: 2400 dimension of matrix: 5246 Iteration 1 Dimension 2400 NMult 2400 CISAX: IP= 4 NPass= 1 NMax=2400. CISAX will form2400 AO SS matrices at one time. NMat=*** NSing=***. CISAX: IP= 4 NPass= 1 NMax=2400. CISAX will form2400 AO SS matrices at one time. NMat=*** NSing=***. New state 1 was old state 2 New state 2 was old state 3 New state 7 was old state 8 New state 8 was old state 10 New state 9 was old state 12 New state 10 was old state 7 New state 11 was old state 17 New state 12 was old state 9 New state 13 was old state 19 New state 14 was old state 12 New state 15 was old state 22 New state 16 was old state 15 New state 17 was old state 11 New state 18 was old state 13 New state 19 was old state 27 New state 20 was old state 22 New state 21 was old state 25 New state 22 was old state 30 New state 24 was old state 18 New state 25 was old state 32 New state 26 was old state 20 New state 27 was old state 20 New state 28 was old state 26 New state 29 was old state 36 New state 30 was old state 24 New state 31 was old state 28 New state 32 was old state 41 New state 33 was old state 37 New state 34 was old state 31 New state 35 was old state 49 New state 36 was old state 29 New state 37 was old state 44 New state 38 was old state 33 New state 39 was old state 45 New state 40 was old state 63 New state 41 was old state 42 New state 42 was old state 37 New state 43 was old state 51 New state 44 was old state 43 New state 45 was old state 60 New state 46 was old state 49 New state 47 was old state 58 New state 48 was old state 46 New state 49 was old state 40 New state 51 was old state 59 New state 52 was old state 74 New state 53 was old state 35 New state 54 was old state 63 New state 55 was old state 53 New state 56 was old state 65 New state 57 was old state 69 New state 58 was old state 52 New state 59 was old state 64 New state 60 was old state 47 New state 61 was old state 48 New state 62 was old state 39 New state 63 was old state 55 New state 64 was old state 68 New state 65 was old state 57 New state 66 was old state 76 New state 67 was old state 75 New state 68 was old state 40 New state 69 was old state 52 New state 70 was old state 61 New state 71 was old state 82 New state 72 was old state 61 New state 73 was old state 86 New state 74 was old state 54 New state 75 was old state 54 New state 76 was old state 92 New state 77 was old state 66 New state 78 was old state 73 New state 79 was old state 96 New state 80 was old state 62 New state 82 was old state 72 New state 83 was old state 92 New state 84 was old state 71 New state 85 was old state 94 New state 86 was old state 84 New state 87 was old state 96 New state 88 was old state 70 New state 89 was old state 80 New state 90 was old state 80 New state 91 was old state 100 New state 92 was old state 70 New state 93 was old state 98 New state 94 was old state 93 New state 95 was old state 107 New state 96 was old state 100 New state 97 was old state 108 New state 98 was old state 108 New state 100 was old state 109 New state 101 was old state 91 New state 102 was old state 104 New state 103 was old state 95 New state 104 was old state 88 New state 105 was old state 102 New state 106 was old state 101 New state 107 was old state 105 New state 108 was old state 114 New state 109 was old state 116 New state 110 was old state 103 New state 111 was old state 121 New state 112 was old state 111 New state 113 was old state 103 New state 114 was old state 111 New state 115 was old state 112 New state 116 was old state 115 New state 117 was old state 118 New state 118 was old state 117 New state 119 was old state 122 New state 120 was old state 113 New state 121 was old state 123 New state 122 was old state 119 New state 123 was old state 120 New state 125 was old state 132 New state 127 was old state 132 New state 128 was old state 135 New state 130 was old state 131 New state 131 was old state 134 New state 132 was old state 139 New state 134 was old state 124 New state 135 was old state 137 New state 136 was old state 127 New state 137 was old state 130 New state 138 was old state 143 New state 139 was old state 153 New state 140 was old state 141 New state 141 was old state 142 New state 142 was old state 144 New state 143 was old state 136 New state 144 was old state 147 New state 145 was old state 150 New state 146 was old state 149 New state 147 was old state 138 New state 148 was old state 145 New state 149 was old state 148 New state 150 was old state 151 New state 151 was old state 128 New state 152 was old state 146 New state 153 was old state 157 New state 154 was old state 155 New state 155 was old state 162 New state 157 was old state 158 New state 158 was old state 159 New state 159 was old state 167 New state 160 was old state 152 New state 161 was old state 160 New state 162 was old state 161 New state 164 was old state 154 New state 165 was old state 171 New state 166 was old state 174 New state 167 was old state 169 New state 168 was old state 165 New state 169 was old state 168 New state 170 was old state 177 New state 171 was old state 185 New state 172 was old state 180 New state 173 was old state 164 New state 174 was old state 173 New state 175 was old state 180 New state 176 was old state 191 New state 177 was old state 164 New state 179 was old state 184 New state 180 was old state 178 New state 181 was old state 187 New state 182 was old state 181 New state 183 was old state 187 New state 184 was old state 188 New state 185 was old state 179 New state 186 was old state 189 New state 187 was old state 195 New state 188 was old state 189 New state 189 was old state 176 New state 190 was old state 183 New state 191 was old state 196 New state 192 was old state 190 New state 193 was old state 198 New state 194 was old state 208 New state 195 was old state 192 New state 196 was old state 208 New state 197 was old state 190 New state 198 was old state 204 New state 199 was old state 211 New state 200 was old state 193 New state 201 was old state 197 New state 202 was old state 210 New state 203 was old state 201 New state 204 was old state 211 New state 205 was old state 218 New state 206 was old state 203 New state 207 was old state 205 New state 208 was old state 203 New state 209 was old state 206 New state 210 was old state 225 New state 211 was old state 199 New state 212 was old state 207 New state 213 was old state 215 New state 214 was old state 209 New state 215 was old state 200 New state 216 was old state 221 New state 217 was old state 226 New state 218 was old state 213 New state 219 was old state 234 New state 220 was old state 213 New state 221 was old state 212 New state 222 was old state 240 New state 223 was old state 227 New state 224 was old state 217 New state 225 was old state 231 New state 226 was old state 216 New state 227 was old state 237 New state 228 was old state 231 New state 229 was old state 219 New state 230 was old state 224 New state 231 was old state 253 New state 232 was old state 229 New state 233 was old state 232 New state 234 was old state 233 New state 235 was old state 228 New state 236 was old state 230 New state 237 was old state 223 New state 238 was old state 253 New state 239 was old state 238 New state 240 was old state 232 New state 241 was old state 242 New state 242 was old state 233 New state 243 was old state 260 New state 244 was old state 242 New state 245 was old state 258 New state 246 was old state 245 New state 247 was old state 266 New state 248 was old state 241 New state 249 was old state 246 New state 250 was old state 239 New state 251 was old state 249 New state 252 was old state 236 New state 253 was old state 250 New state 254 was old state 255 New state 255 was old state 243 New state 256 was old state 247 New state 257 was old state 259 New state 258 was old state 276 New state 259 was old state 248 New state 260 was old state 261 New state 261 was old state 248 New state 262 was old state 256 New state 263 was old state 257 New state 264 was old state 278 New state 265 was old state 254 New state 266 was old state 265 New state 267 was old state 264 New state 268 was old state 264 New state 269 was old state 345 New state 270 was old state 269 New state 271 was old state 272 New state 272 was old state 274 New state 273 was old state 282 New state 274 was old state 263 New state 275 was old state 272 New state 276 was old state 292 New state 277 was old state 271 New state 278 was old state 268 New state 279 was old state 267 New state 280 was old state 292 New state 281 was old state 273 New state 282 was old state 270 New state 283 was old state 284 New state 285 was old state 270 New state 286 was old state 317 New state 288 was old state 296 New state 289 was old state 280 New state 290 was old state 285 New state 291 was old state 280 New state 292 was old state 286 New state 293 was old state 289 New state 294 was old state 304 New state 295 was old state 286 New state 296 was old state 295 New state 297 was old state 299 New state 298 was old state 299 New state 299 was old state 306 New state 300 was old state 309 New state 301 was old state 293 New state 302 was old state 305 New state 303 was old state 290 New state 304 was old state 313 New state 305 was old state 308 New state 306 was old state 301 New state 307 was old state 306 New state 308 was old state 294 New state 309 was old state 315 New state 310 was old state 312 New state 311 was old state 315 New state 312 was old state 298 New state 313 was old state 321 New state 315 was old state 316 New state 316 was old state 302 New state 317 was old state 307 New state 318 was old state 329 New state 319 was old state 318 New state 320 was old state 324 New state 321 was old state 320 New state 322 was old state 336 New state 323 was old state 336 New state 324 was old state 329 New state 325 was old state 326 New state 326 was old state 327 New state 327 was old state 333 New state 328 was old state 330 New state 329 was old state 331 New state 330 was old state 322 New state 331 was old state 341 New state 332 was old state 311 New state 333 was old state 344 New state 334 was old state 325 New state 335 was old state 337 New state 336 was old state 340 New state 337 was old state 347 New state 338 was old state 347 New state 339 was old state 334 New state 340 was old state 328 New state 341 was old state 355 New state 342 was old state 339 New state 343 was old state 323 New state 344 was old state 332 New state 345 was old state 348 New state 346 was old state 353 New state 347 was old state 335 New state 348 was old state 356 New state 349 was old state 338 New state 350 was old state 349 New state 351 was old state 343 New state 352 was old state 358 New state 353 was old state 342 New state 354 was old state 350 New state 355 was old state 354 New state 356 was old state 361 New state 357 was old state 349 New state 358 was old state 342 New state 359 was old state 357 New state 360 was old state 363 New state 361 was old state 367 New state 362 was old state 363 New state 363 was old state 434 New state 364 was old state 354 New state 365 was old state 359 New state 366 was old state 374 New state 367 was old state 364 New state 368 was old state 375 New state 369 was old state 376 New state 370 was old state 379 New state 371 was old state 362 New state 372 was old state 366 New state 373 was old state 370 New state 374 was old state 382 New state 375 was old state 390 New state 376 was old state 374 New state 377 was old state 378 New state 378 was old state 381 New state 379 was old state 377 New state 380 was old state 373 New state 381 was old state 368 New state 382 was old state 385 New state 383 was old state 372 New state 384 was old state 372 New state 385 was old state 390 New state 386 was old state 384 New state 387 was old state 392 New state 388 was old state 383 New state 389 was old state 393 New state 390 was old state 380 New state 391 was old state 386 New state 392 was old state 393 New state 393 was old state 397 New state 394 was old state 391 New state 395 was old state 400 New state 396 was old state 395 New state 397 was old state 407 New state 398 was old state 399 New state 399 was old state 407 New state 400 was old state 396 New state 401 was old state 394 New state 402 was old state 404 New state 403 was old state 409 New state 404 was old state 406 New state 405 was old state 408 New state 406 was old state 401 New state 407 was old state 412 New state 408 was old state 406 New state 409 was old state 398 New state 410 was old state 405 New state 411 was old state 402 New state 412 was old state 398 New state 413 was old state 411 New state 414 was old state 403 New state 415 was old state 410 New state 416 was old state 417 New state 417 was old state 424 New state 418 was old state 419 New state 419 was old state 414 New state 420 was old state 418 New state 421 was old state 429 New state 422 was old state 429 New state 423 was old state 430 New state 424 was old state 422 New state 426 was old state 427 New state 427 was old state 433 New state 428 was old state 420 New state 429 was old state 425 New state 430 was old state 421 New state 431 was old state 432 New state 432 was old state 421 New state 433 was old state 426 New state 434 was old state 441 New state 435 was old state 431 New state 436 was old state 416 New state 437 was old state 446 New state 438 was old state 428 New state 439 was old state 436 New state 440 was old state 435 New state 441 was old state 462 New state 442 was old state 454 New state 443 was old state 436 New state 444 was old state 459 New state 445 was old state 452 New state 446 was old state 453 New state 447 was old state 440 New state 448 was old state 437 New state 449 was old state 439 New state 450 was old state 455 New state 451 was old state 444 New state 452 was old state 442 New state 453 was old state 455 New state 454 was old state 445 New state 455 was old state 443 New state 457 was old state 450 New state 459 was old state 449 New state 460 was old state 450 New state 461 was old state 457 New state 462 was old state 461 New state 463 was old state 465 New state 464 was old state 467 New state 465 was old state 474 New state 466 was old state 460 New state 467 was old state 480 New state 468 was old state 478 New state 469 was old state 471 New state 470 was old state 464 New state 471 was old state 469 New state 472 was old state 475 New state 473 was old state 471 New state 474 was old state 469 New state 475 was old state 474 New state 476 was old state 472 New state 477 was old state 472 New state 478 was old state 488 New state 479 was old state 486 New state 480 was old state 489 New state 481 was old state 473 New state 482 was old state 463 New state 483 was old state 479 New state 484 was old state 481 New state 485 was old state 477 New state 486 was old state 495 New state 487 was old state 485 New state 488 was old state 497 New state 489 was old state 487 New state 490 was old state 496 New state 491 was old state 502 New state 492 was old state 494 New state 493 was old state 498 New state 494 was old state 502 New state 495 was old state 493 New state 496 was old state 483 New state 497 was old state 491 New state 498 was old state 494 New state 499 was old state 492 New state 500 was old state 506 New state 502 was old state 503 New state 503 was old state 500 New state 504 was old state 508 New state 505 was old state 510 New state 506 was old state 516 New state 507 was old state 511 New state 508 was old state 509 New state 509 was old state 513 New state 510 was old state 507 New state 511 was old state 504 New state 512 was old state 505 New state 513 was old state 511 New state 514 was old state 512 New state 515 was old state 518 New state 516 was old state 521 New state 517 was old state 518 New state 518 was old state 526 New state 519 was old state 517 New state 520 was old state 522 New state 521 was old state 519 New state 522 was old state 520 New state 523 was old state 525 New state 524 was old state 527 New state 525 was old state 524 New state 526 was old state 530 New state 527 was old state 533 New state 528 was old state 531 New state 529 was old state 523 New state 530 was old state 532 New state 531 was old state 532 New state 532 was old state 523 New state 533 was old state 534 New state 534 was old state 535 New state 535 was old state 542 New state 536 was old state 538 New state 537 was old state 539 New state 538 was old state 541 New state 539 was old state 536 New state 540 was old state 550 New state 541 was old state 546 New state 542 was old state 545 New state 543 was old state 540 New state 544 was old state 543 New state 545 was old state 547 New state 546 was old state 548 New state 547 was old state 551 New state 548 was old state 549 New state 549 was old state 554 New state 550 was old state 537 New state 551 was old state 552 New state 553 was old state 562 New state 554 was old state 544 New state 555 was old state 559 New state 556 was old state 568 New state 557 was old state 561 New state 558 was old state 556 New state 559 was old state 567 New state 560 was old state 563 New state 561 was old state 558 New state 562 was old state 566 New state 563 was old state 560 New state 564 was old state 557 New state 565 was old state 553 New state 566 was old state 553 New state 568 was old state 572 New state 569 was old state 575 New state 570 was old state 573 New state 571 was old state 577 New state 572 was old state 570 New state 573 was old state 576 New state 575 was old state 565 New state 576 was old state 565 New state 577 was old state 578 New state 578 was old state 581 New state 579 was old state 571 New state 580 was old state 584 New state 581 was old state 582 New state 582 was old state 583 New state 583 was old state 585 New state 584 was old state 590 New state 585 was old state 579 New state 586 was old state 588 New state 587 was old state 593 New state 588 was old state 587 New state 589 was old state 592 New state 590 was old state 597 New state 592 was old state 596 New state 593 was old state 594 New state 594 was old state 589 New state 595 was old state 600 New state 596 was old state 586 New state 597 was old state 599 New state 598 was old state 600 New state 599 was old state 595 New state 600 was old state 599 Excitation Energies [eV] at current iteration: Root 1 : 1.777621892654814 Root 2 : 2.041585730951105 Root 3 : 2.452381759880613 Root 4 : 2.939760068291152 Root 5 : 2.965156978865298 Root 6 : 3.230295902339003 Root 7 : 3.414316633134017 Root 8 : 3.441902363223516 Root 9 : 3.472756351614078 Root 10 : 3.478892789423791 Root 11 : 3.501452110122369 Root 12 : 3.504621294090750 Root 13 : 3.555956432028966 Root 14 : 3.571048797346956 Root 15 : 3.603488709783093 Root 16 : 3.621834711491840 Root 17 : 3.626604820809977 Root 18 : 3.659774314336355 Root 19 : 3.689980746742519 Root 20 : 3.713921034807938 Root 21 : 3.775731262377673 Root 22 : 3.781043045286542 Root 23 : 3.819041392276615 Root 24 : 3.855848029873712 Root 25 : 3.865203089419119 Root 26 : 3.887058222560456 Root 27 : 3.901417277660626 Root 28 : 3.952371793491218 Root 29 : 3.980280862944041 Root 30 : 3.992924687604163 Root 31 : 4.057657063323649 Root 32 : 4.079715391674218 Root 33 : 4.082169690866617 Root 34 : 4.101329211544120 Root 35 : 4.134939830615770 Root 36 : 4.152804278523073 Root 37 : 4.167557844367664 Root 38 : 4.193902326753900 Root 39 : 4.213091189582272 Root 40 : 4.259075546012133 Root 41 : 4.264520281141281 Root 42 : 4.278799303844307 Root 43 : 4.301068425451899 Root 44 : 4.305689804958639 Root 45 : 4.335062725312302 Root 46 : 4.339380367426045 Root 47 : 4.357284016731599 Root 48 : 4.367487374140626 Root 49 : 4.392103708153875 Root 50 : 4.412993583874637 Root 51 : 4.420568819439722 Root 52 : 4.445613855160339 Root 53 : 4.448760905224630 Root 54 : 4.464970970592870 Root 55 : 4.510095064801601 Root 56 : 4.518861659843954 Root 57 : 4.542756227039424 Root 58 : 4.579102854004744 Root 59 : 4.589689834343310 Root 60 : 4.589934271656447 Root 61 : 4.600220167495991 Root 62 : 4.610754559832185 Root 63 : 4.639689445603222 Root 64 : 4.654196474554835 Root 65 : 4.671835787591069 Root 66 : 4.692937274574200 Root 67 : 4.717998102838388 Root 68 : 4.727842239914885 Root 69 : 4.728833389111196 Root 70 : 4.738310893876101 Root 71 : 4.757890021382533 Root 72 : 4.766876475186739 Root 73 : 4.808880397056615 Root 74 : 4.852494760432333 Root 75 : 4.889785312174119 Root 76 : 4.906514416284599 Root 77 : 4.912508301166874 Root 78 : 4.929911004598235 Root 79 : 4.935093982282730 Root 80 : 4.950947100374912 Root 81 : 4.991081918099457 Root 82 : 5.016079848357593 Root 83 : 5.037826976135080 Root 84 : 5.065614994648466 Root 85 : 5.073086041291993 Root 86 : 5.090747492568666 Root 87 : 5.097950121069817 Root 88 : 5.111295253220234 Root 89 : 5.119605641859824 Root 90 : 5.148972030652798 Root 91 : 5.161703550254552 Root 92 : 5.181689896398880 Root 93 : 5.194169798687649 Root 94 : 5.212393884530941 Root 95 : 5.224221936880725 Root 96 : 5.266394946893284 Root 97 : 5.323704987869736 Root 98 : 5.335595471718585 Root 99 : 5.362782731495895 Root 100 : 5.375746063451463 Root 101 : 5.404920009930230 Root 102 : 5.445605822938784 Root 103 : 5.474899750398014 Root 104 : 5.479189834016066 Root 105 : 5.512382847576504 Root 106 : 5.539217268919328 Root 107 : 5.561742489207957 Root 108 : 5.568000442939875 Root 109 : 5.627636946254148 Root 110 : 5.650783440718635 Root 111 : 5.663886646146358 Root 112 : 5.697697748330884 Root 113 : 5.721347449169672 Root 114 : 5.732697993278787 Root 115 : 5.742326108873177 Root 116 : 5.795585144934794 Root 117 : 5.816863898897580 Root 118 : 5.845587710209944 Root 119 : 5.884301152822339 Root 120 : 5.902962956305152 Root 121 : 5.949002390667429 Root 122 : 5.975637547715861 Root 123 : 6.005600683502546 Root 124 : 6.025336062513780 Root 125 : 6.044391468225970 Root 126 : 6.053965338677149 Root 127 : 6.059937041468450 Root 128 : 6.092580767363058 Root 129 : 6.106359128035656 Root 130 : 6.126665130569742 Root 131 : 6.145027689367327 Root 132 : 6.156754195763975 Root 133 : 6.195401055708391 Root 134 : 6.210194521279311 Root 135 : 6.215153988146238 Root 136 : 6.253308757815741 Root 137 : 6.254544173099839 Root 138 : 6.304917123653131 Root 139 : 6.345139583647870 Root 140 : 6.355155716722182 Root 141 : 6.356302352409764 Root 142 : 6.393917085479431 Root 143 : 6.409118025357633 Root 144 : 6.414104576364162 Root 145 : 6.424171584795137 Root 146 : 6.440327743373078 Root 147 : 6.473551506138842 Root 148 : 6.497498458196683 Root 149 : 6.519778361718041 Root 150 : 6.527103400750350 Root 151 : 6.532301705463537 Root 152 : 6.574085215771411 Root 153 : 6.581512851934959 Root 154 : 6.592875976456318 Root 155 : 6.623789766383560 Root 156 : 6.640696643225033 Root 157 : 6.663286934782743 Root 158 : 6.674702236813851 Root 159 : 6.707146195139022 Root 160 : 6.708886194235094 Root 161 : 6.729586255448757 Root 162 : 6.738679596092563 Root 163 : 6.751012040945885 Root 164 : 6.766417934874488 Root 165 : 6.797850626620961 Root 166 : 6.806763964655469 Root 167 : 6.837955209472057 Root 168 : 6.844841119078010 Root 169 : 6.845632963139083 Root 170 : 6.873397795907692 Root 171 : 6.896584176988962 Root 172 : 6.897908723655308 Root 173 : 6.904529622690591 Root 174 : 6.908282395283924 Root 175 : 6.918932610920407 Root 176 : 6.921563030014494 Root 177 : 6.951372836762948 Root 178 : 6.961367535116245 Root 179 : 6.967723895808342 Root 180 : 6.971583542482155 Root 181 : 6.982846018872759 Root 182 : 6.998019206457840 Root 183 : 7.003547728192130 Root 184 : 7.016594941127421 Root 185 : 7.039836990152155 Root 186 : 7.049937929802153 Root 187 : 7.063501679785467 Root 188 : 7.072691458379501 Root 189 : 7.082498012510799 Root 190 : 7.095880412341329 Root 191 : 7.106013254946872 Root 192 : 7.129596020998068 Root 193 : 7.139533203661886 Root 194 : 7.148020275286113 Root 195 : 7.152315573105945 Root 196 : 7.160957632270762 Root 197 : 7.174111572574054 Root 198 : 7.179920422313932 Root 199 : 7.198676681706464 Root 200 : 7.203261389954233 Root 201 : 7.224610728458456 Root 202 : 7.243196615506514 Root 203 : 7.249386460434541 Root 204 : 7.254307050452071 Root 205 : 7.269717273147625 Root 206 : 7.283778162517599 Root 207 : 7.286027018379333 Root 208 : 7.304430571705653 Root 209 : 7.308300182206218 Root 210 : 7.314408075895814 Root 211 : 7.320768544539412 Root 212 : 7.326389776302290 Root 213 : 7.337887401374169 Root 214 : 7.358429253989216 Root 215 : 7.370774341113536 Root 216 : 7.374476774283125 Root 217 : 7.395709386880034 Root 218 : 7.405685832017584 Root 219 : 7.411982839117310 Root 220 : 7.432114987149941 Root 221 : 7.445655198715502 Root 222 : 7.449711143711220 Root 223 : 7.456760895416794 Root 224 : 7.466014114564137 Root 225 : 7.470008776168542 Root 226 : 7.475865308635315 Root 227 : 7.482353027176979 Root 228 : 7.485355594233914 Root 229 : 7.501956337007408 Root 230 : 7.514967588026147 Root 231 : 7.525047848430126 Root 232 : 7.543151248438720 Root 233 : 7.546961884986624 Root 234 : 7.561927817265700 Root 235 : 7.564293159063349 Root 236 : 7.569193827800379 Root 237 : 7.574039678804501 Root 238 : 7.581202678451703 Root 239 : 7.593065398617908 Root 240 : 7.607053974889287 Root 241 : 7.618824534162274 Root 242 : 7.622029214767754 Root 243 : 7.648280056805228 Root 244 : 7.658255600996823 Root 245 : 7.668519473635992 Root 246 : 7.680502812813815 Root 247 : 7.686458287646674 Root 248 : 7.699130630046721 Root 249 : 7.701116990008945 Root 250 : 7.711329360148901 Root 251 : 7.721826510829311 Root 252 : 7.738475274360104 Root 253 : 7.740659450078299 Root 254 : 7.751445889856497 Root 255 : 7.758076661112128 Root 256 : 7.770172866123294 Root 257 : 7.773611640173386 Root 258 : 7.785807560137790 Root 259 : 7.795865621289687 Root 260 : 7.808746754449212 Root 261 : 7.820230134349315 Root 262 : 7.827934365100798 Root 263 : 7.856218153088771 Root 264 : 7.864650418873077 Root 265 : 7.867327515032615 Root 266 : 7.881793101730254 Root 267 : 7.893788000883815 Root 268 : 7.909993861664789 Root 269 : 7.914800691370380 Root 270 : 7.921900196189613 Root 271 : 7.932344667614792 Root 272 : 7.950217730425618 Root 273 : 7.961996672499470 Root 274 : 7.966282859170680 Root 275 : 7.972816229196082 Root 276 : 7.989534560616459 Root 277 : 7.994487329653136 Root 278 : 7.996561334105817 Root 279 : 8.016237187602574 Root 280 : 8.043839812207477 Root 281 : 8.051910301678065 Root 282 : 8.061541507918065 Root 283 : 8.076908774865336 Root 284 : 8.077904394037436 Root 285 : 8.082907257776837 Root 286 : 8.106409559784815 Root 287 : 8.107443711091088 Root 288 : 8.112820909715461 Root 289 : 8.126002854109846 Root 290 : 8.129441070213302 Root 291 : 8.134776631578514 Root 292 : 8.141111172920928 Root 293 : 8.156590312547978 Root 294 : 8.159561494509022 Root 295 : 8.166298742490197 Root 296 : 8.188446024284982 Root 297 : 8.195941560550509 Root 298 : 8.197532969154162 Root 299 : 8.217366131399574 Root 300 : 8.225569390282313 Root 301 : 8.239804345470947 Root 302 : 8.245202427249533 Root 303 : 8.246497800182778 Root 304 : 8.251886631129103 Root 305 : 8.258160057913472 Root 306 : 8.269645648590476 Root 307 : 8.272760471602814 Root 308 : 8.276538741332342 Root 309 : 8.292995095007583 Root 310 : 8.305682559907467 Root 311 : 8.309997685602788 Root 312 : 8.313272467537638 Root 313 : 8.317634528153931 Root 314 : 8.323358798935786 Root 315 : 8.325549775596139 Root 316 : 8.330206558058034 Root 317 : 8.341606383184201 Root 318 : 8.351056561044198 Root 319 : 8.358060955823772 Root 320 : 8.365288298195228 Root 321 : 8.366020358006864 Root 322 : 8.379530342112329 Root 323 : 8.381404680278207 Root 324 : 8.389777470127113 Root 325 : 8.397271468232743 Root 326 : 8.412077627756256 Root 327 : 8.415567967864849 Root 328 : 8.442978088139300 Root 329 : 8.447688202658918 Root 330 : 8.450774817463710 Root 331 : 8.460695408525430 Root 332 : 8.461691546736603 Root 333 : 8.467243456537851 Root 334 : 8.470061893672732 Root 335 : 8.474249078614125 Root 336 : 8.495008373884033 Root 337 : 8.508682108332238 Root 338 : 8.509698481599285 Root 339 : 8.514492440092269 Root 340 : 8.530487876332042 Root 341 : 8.531876526627634 Root 342 : 8.535378884010610 Root 343 : 8.546002185388996 Root 344 : 8.548576865883438 Root 345 : 8.556645323200824 Root 346 : 8.558220058101986 Root 347 : 8.568958629569126 Root 348 : 8.575784943307957 Root 349 : 8.579841499997018 Root 350 : 8.586479525437451 Root 351 : 8.595068957873190 Root 352 : 8.597787872607359 Root 353 : 8.600789819882047 Root 354 : 8.605495821754353 Root 355 : 8.608411576254161 Root 356 : 8.615182727293664 Root 357 : 8.624222514826318 Root 358 : 8.634753378108337 Root 359 : 8.642790526780493 Root 360 : 8.659247689232693 Root 361 : 8.665838329931237 Root 362 : 8.673191933920540 Root 363 : 8.682374828986207 Root 364 : 8.699899411160651 Root 365 : 8.721317206688253 Root 366 : 8.745220956084806 Root 367 : 8.749680459276604 Root 368 : 8.758656012386044 Root 369 : 8.764237658422562 Root 370 : 8.781323121779838 Root 371 : 8.792137367010714 Root 372 : 8.800384435725903 Root 373 : 8.801169384202662 Root 374 : 8.804186071489314 Root 375 : 8.825532517401989 Root 376 : 8.846164023526166 Root 377 : 8.851107061612188 Root 378 : 8.856786846525761 Root 379 : 8.865263176575809 Root 380 : 8.870479412066901 Root 381 : 8.873526237386717 Root 382 : 8.878602287410445 Root 383 : 8.893070539541286 Root 384 : 8.894280278002929 Root 385 : 8.903983135586291 Root 386 : 8.917454324042705 Root 387 : 8.926044977345308 Root 388 : 8.935254729192888 Root 389 : 8.944460906113429 Root 390 : 8.946375221989253 Root 391 : 8.975394998375528 Root 392 : 8.993929702423614 Root 393 : 8.995783409076770 Root 394 : 9.010150584867143 Root 395 : 9.018613050358024 Root 396 : 9.029580460776350 Root 397 : 9.035365909980277 Root 398 : 9.057720100751355 Root 399 : 9.064446527765499 Root 400 : 9.068734823428921 Root 401 : 9.081171826419062 Root 402 : 9.081715736567507 Root 403 : 9.093124542098989 Root 404 : 9.098071826588066 Root 405 : 9.100274852157650 Root 406 : 9.106028222943129 Root 407 : 9.117470840221570 Root 408 : 9.135355052857948 Root 409 : 9.142015999359197 Root 410 : 9.154583180381350 Root 411 : 9.155851061387370 Root 412 : 9.175615084818650 Root 413 : 9.180930676138336 Root 414 : 9.199500322582937 Root 415 : 9.228224361841033 Root 416 : 9.247035995286215 Root 417 : 9.255807372647650 Root 418 : 9.262390426196770 Root 419 : 9.263386940614520 Root 420 : 9.280755917482411 Root 421 : 9.294969132861191 Root 422 : 9.311218795894176 Root 423 : 9.321687910099847 Root 424 : 9.339971179604898 Root 425 : 9.344504709285909 Root 426 : 9.348184836710393 Root 427 : 9.358158898740548 Root 428 : 9.359781450873781 Root 429 : 9.371781963862430 Root 430 : 9.387403794613480 Root 431 : 9.395862610041874 Root 432 : 9.405392561803005 Root 433 : 9.413173475269573 Root 434 : 9.429206012544059 Root 435 : 9.430036282165334 Root 436 : 9.447946853447791 Root 437 : 9.457167448723281 Root 438 : 9.465882354894553 Root 439 : 9.492229305561182 Root 440 : 9.495160802094498 Root 441 : 9.497246919172241 Root 442 : 9.516220743703588 Root 443 : 9.530164612531076 Root 444 : 9.532755813334049 Root 445 : 9.552682704974409 Root 446 : 9.566839640363611 Root 447 : 9.585752041149199 Root 448 : 9.589907391179008 Root 449 : 9.609703226486936 Root 450 : 9.628278956683570 Root 451 : 9.630209097265782 Root 452 : 9.634307774694131 Root 453 : 9.636228231854977 Root 454 : 9.649424901357245 Root 455 : 9.654472526628922 Root 456 : 9.690065277918324 Root 457 : 9.706987137304392 Root 458 : 9.712988264158547 Root 459 : 9.733464073418522 Root 460 : 9.736201524204905 Root 461 : 9.739883272136828 Root 462 : 9.762720040572054 Root 463 : 9.786375673457334 Root 464 : 9.800603977853589 Root 465 : 9.819366356949390 Root 466 : 9.837326249639611 Root 467 : 9.848405430865583 Root 468 : 9.868131166408107 Root 469 : 9.874470043998256 Root 470 : 9.888322257139180 Root 471 : 9.905114658697235 Root 472 : 9.929249140205638 Root 473 : 9.936050692727418 Root 474 : 9.944360697871817 Root 475 : 9.958927938888612 Root 476 : 9.968149049026957 Root 477 : 9.973036331003625 Root 478 : 9.994199370550103 Root 479 : 9.996009735209066 Root 480 : 10.020145612675401 Root 481 : 10.053649199313767 Root 482 : 10.060006507306591 Root 483 : 10.070636480756855 Root 484 : 10.075774169254503 Root 485 : 10.098056721204063 Root 486 : 10.101612800276573 Root 487 : 10.106643264504051 Root 488 : 10.108662106950637 Root 489 : 10.123933207698284 Root 490 : 10.160064857765837 Root 491 : 10.165045538506099 Root 492 : 10.190486029088380 Root 493 : 10.202985107112502 Root 494 : 10.205456312698800 Root 495 : 10.248246561310689 Root 496 : 10.273884532364825 Root 497 : 10.275404126777037 Root 498 : 10.294141599394607 Root 499 : 10.329010942224590 Root 500 : 10.358407352050945 Root 501 : 10.364926446293952 Root 502 : 10.376334530711700 Root 503 : 10.387586100884368 Root 504 : 10.401952820595714 Root 505 : 10.426289772485253 Root 506 : 10.445660833330169 Root 507 : 10.460720994541280 Root 508 : 10.477577791774006 Root 509 : 10.496089668710013 Root 510 : 10.501395399084846 Root 511 : 10.517931290539890 Root 512 : 10.528078824270763 Root 513 : 10.550063577175585 Root 514 : 10.592940679146785 Root 515 : 10.656569875114116 Root 516 : 10.659786623529762 Root 517 : 10.673460202476138 Root 518 : 10.741308262567802 Root 519 : 10.764912630829562 Root 520 : 10.770164443265989 Root 521 : 10.778126086813678 Root 522 : 10.822268465614719 Root 523 : 10.835388556234573 Root 524 : 10.871977922511681 Root 525 : 10.880615437414171 Root 526 : 10.921216192985000 Root 527 : 10.938498664191703 Root 528 : 10.962745085793273 Root 529 : 10.973050725633275 Root 530 : 10.978834535279359 Root 531 : 10.990920541836365 Root 532 : 11.028226521899352 Root 533 : 11.036668668358368 Root 534 : 11.059928304403098 Root 535 : 11.129664875775031 Root 536 : 11.143677988733256 Root 537 : 11.160328474691003 Root 538 : 11.166442541490078 Root 539 : 11.176651975977867 Root 540 : 11.178625080036914 Root 541 : 11.240016154867540 Root 542 : 11.244362889666844 Root 543 : 11.252201672713715 Root 544 : 11.270950668138269 Root 545 : 11.279851371820097 Root 546 : 11.295896322889389 Root 547 : 11.312473139890068 Root 548 : 11.329766571875822 Root 549 : 11.337223315053471 Root 550 : 11.337501630592095 Root 551 : 11.418687288083643 Root 552 : 11.424769505676023 Root 553 : 11.435401066550405 Root 554 : 11.459979067080226 Root 555 : 11.482055254375332 Root 556 : 11.514403089853385 Root 557 : 11.516275489508430 Root 558 : 11.524768887183336 Root 559 : 11.544208943978489 Root 560 : 11.556492263465257 Root 561 : 11.568210031946689 Root 562 : 11.617367240993442 Root 563 : 11.630406455050689 Root 564 : 11.636474041323105 Root 565 : 11.652776634761684 Root 566 : 11.679749533703658 Root 567 : 11.704064780604718 Root 568 : 11.731979906164259 Root 569 : 11.781256120436753 Root 570 : 11.786484664244021 Root 571 : 11.818848777642087 Root 572 : 11.830318120324890 Root 573 : 11.884677069725232 Root 574 : 11.929963540885074 Root 575 : 11.932126746596328 Root 576 : 11.958097784621222 Root 577 : 11.971111585663211 Root 578 : 11.993183007805536 Root 579 : 12.020142985475307 Root 580 : 12.033985831728172 Root 581 : 12.065635395463813 Root 582 : 12.067594508382218 Root 583 : 12.084959117248719 Root 584 : 12.153187095509177 Root 585 : 12.188656997298848 Root 586 : 12.195847129922853 Root 587 : 12.229984483246518 Root 588 : 12.239336472477877 Root 589 : 12.253567100610800 Root 590 : 12.256272846458321 Root 591 : 12.289431700074609 Root 592 : 12.300836955851633 Root 593 : 12.301293362849306 Root 594 : 12.314557199097994 Root 595 : 12.359266152004761 Root 596 : 12.370444413997104 Root 597 : 12.379910876814389 Root 598 : 12.390898429316827 Root 599 : 12.408335164735471 Root 600 : 12.410418439692899 Iteration 2 Dimension 2618 NMult 2618 CISAX: IP= 4 NPass= 1 NMax= 218. CISAX will form 218 AO SS matrices at one time. NMat=218 NSing=218. CISAX: IP= 4 NPass= 1 NMax= 218. CISAX will form 218 AO SS matrices at one time. NMat=218 NSing=218. 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 not converged, maximum delta is 0.006058791176497 Root 12 not converged, maximum delta is 0.005830345016152 Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.001084883437111 Root 17 not converged, maximum delta is 0.001296756495700 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 not converged, maximum delta is 0.001562872996674 Root 25 not converged, maximum delta is 0.002180813010423 Root 26 not converged, maximum delta is 0.001476139111894 Root 27 not converged, maximum delta is 0.001508587362088 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 not converged, maximum delta is 0.001237154831192 Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.001276875851766 Root 38 not converged, maximum delta is 0.001336903056306 Root 39 has converged. Root 40 not converged, maximum delta is 0.004299089157174 Root 41 not converged, maximum delta is 0.003885788641007 Root 42 has converged. Root 43 not converged, maximum delta is 0.001174179350964 Root 44 has converged. Root 45 not converged, maximum delta is 0.001011198093661 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 not converged, maximum delta is 0.001102688870591 Root 55 not converged, maximum delta is 0.001012825892715 Root 56 has converged. Root 57 not converged, maximum delta is 0.001959783970071 Root 58 not converged, maximum delta is 0.001709595307021 Root 59 not converged, maximum delta is 0.031959543843387 Root 60 not converged, maximum delta is 0.041172161708719 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 not converged, maximum delta is 0.001258398194806 Root 68 not converged, maximum delta is 0.012193248188150 Root 69 not converged, maximum delta is 0.009299092398195 Root 70 not converged, maximum delta is 0.001861622510559 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 not converged, maximum delta is 0.001166981098882 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 not converged, maximum delta is 0.001389355881565 Root 99 has converged. Root 100 has converged. Root 101 has converged. Root 102 not converged, maximum delta is 0.001077421790624 Root 103 has converged. Root 104 has converged. Root 105 has converged. Root 106 has converged. Root 107 has converged. Root 108 has converged. Root 109 has converged. Root 110 has converged. Root 111 has converged. Root 112 has converged. Root 113 not converged, maximum delta is 0.001606511953028 Root 114 not converged, maximum delta is 0.001238254934136 Root 115 has converged. Root 116 has converged. Root 117 has converged. Root 118 has converged. Root 119 has converged. Root 120 has converged. Root 121 has converged. Root 122 has converged. Root 123 has converged. Root 124 has converged. Root 125 has converged. Root 126 has converged. Root 127 has converged. Root 128 has converged. Root 129 has converged. Root 130 has converged. Root 131 has converged. Root 132 has converged. Root 133 has converged. Root 134 not converged, maximum delta is 0.001075746991913 Root 135 has converged. Root 136 has converged. Root 137 has converged. Root 138 has converged. Root 139 has converged. Root 140 not converged, maximum delta is 0.020994426192854 Root 141 not converged, maximum delta is 0.019369727095415 Root 142 has converged. Root 143 not converged, maximum delta is 0.001818889094726 Root 144 not converged, maximum delta is 0.002283229220643 Root 145 has converged. Root 146 has converged. Root 147 has converged. Root 148 has converged. Root 149 has converged. Root 150 has converged. Root 151 has converged. Root 152 has converged. Root 153 has converged. Root 154 has converged. Root 155 has converged. Root 156 has converged. Root 157 has converged. Root 158 has converged. Root 159 not converged, maximum delta is 0.003585117964476 Root 160 not converged, maximum delta is 0.005048353351645 Root 161 has converged. Root 162 has converged. Root 163 has converged. Root 164 has converged. Root 165 has converged. Root 166 has converged. Root 167 not converged, maximum delta is 0.001124211401362 Root 168 not converged, maximum delta is 0.003578789559065 Root 169 not converged, maximum delta is 0.003751734430022 Root 170 has converged. Root 171 not converged, maximum delta is 0.001472610077189 Root 172 has converged. Root 173 has converged. Root 174 not converged, maximum delta is 0.001278484403121 Root 175 not converged, maximum delta is 0.001089383580365 Root 176 not converged, maximum delta is 0.001108795968491 Root 177 has converged. Root 178 not converged, maximum delta is 0.001642963974190 Root 179 not converged, maximum delta is 0.001591102129341 Root 180 has converged. Root 181 has converged. Root 182 has converged. Root 183 has converged. Root 184 has converged. Root 185 has converged. Root 186 has converged. Root 187 has converged. Root 188 has converged. Root 189 has converged. Root 190 has converged. Root 191 has converged. Root 192 has converged. Root 193 has converged. Root 194 has converged. Root 195 has converged. Root 196 has converged. Root 197 has converged. Root 198 has converged. Root 199 has converged. Root 200 has converged. Root 201 has converged. Root 202 has converged. Root 203 has converged. Root 204 has converged. Root 205 has converged. Root 206 has converged. Root 207 has converged. Root 208 has converged. Root 209 not converged, maximum delta is 0.001423860354572 Root 210 not converged, maximum delta is 0.001614757321471 Root 211 has converged. Root 212 has converged. Root 213 has converged. Root 214 has converged. Root 215 has converged. Root 216 has converged. Root 217 not converged, maximum delta is 0.001039143938416 Root 218 has converged. Root 219 has converged. Root 220 has converged. Root 221 has converged. Root 222 has converged. Root 223 has converged. Root 224 has converged. Root 225 not converged, maximum delta is 0.001031656824490 Root 226 has converged. Root 227 has converged. Root 228 has converged. Root 229 has converged. Root 230 has converged. Root 231 has converged. Root 232 has converged. Root 233 has converged. Root 234 has converged. Root 235 has converged. Root 236 not converged, maximum delta is 0.001063672843205 Root 237 not converged, maximum delta is 0.001287903018214 Root 238 not converged, maximum delta is 0.001623204180665 Root 239 not converged, maximum delta is 0.001055253038300 Root 240 has converged. Root 241 has converged. Root 242 has converged. Root 243 has converged. Root 244 has converged. Root 245 has converged. Root 246 has converged. Root 247 has converged. Root 248 has converged. Root 249 not converged, maximum delta is 0.001026758983074 Root 250 has converged. Root 251 has converged. Root 252 has converged. Root 253 not converged, maximum delta is 0.001174253476327 Root 254 has converged. Root 255 has converged. Root 256 has converged. Root 257 has converged. Root 258 has converged. Root 259 has converged. Root 260 has converged. Root 261 has converged. Root 262 has converged. Root 263 has converged. Root 264 not converged, maximum delta is 0.004707611508977 Root 265 not converged, maximum delta is 0.003200304583705 Root 266 has converged. Root 267 not converged, maximum delta is 0.001606781165814 Root 268 not converged, maximum delta is 0.001536533251340 Root 269 has converged. Root 270 has converged. Root 271 has converged. Root 272 has converged. Root 273 has converged. Root 274 has converged. Root 275 has converged. Root 276 has converged. Root 277 has converged. Root 278 not converged, maximum delta is 0.001021221118129 Root 279 has converged. Root 280 has converged. Root 281 has converged. Root 282 has converged. Root 283 not converged, maximum delta is 0.005897567135054 Root 284 not converged, maximum delta is 0.004427990666389 Root 285 has converged. Root 286 not converged, maximum delta is 0.004798117684953 Root 287 not converged, maximum delta is 0.003651560877854 Root 288 has converged. Root 289 has converged. Root 290 has converged. Root 291 has converged. Root 292 has converged. Root 293 not converged, maximum delta is 0.001128953237450 Root 294 has converged. Root 295 not converged, maximum delta is 0.001391356787137 Root 296 has converged. Root 297 not converged, maximum delta is 0.006275622330757 Root 298 not converged, maximum delta is 0.006721530900332 Root 299 has converged. Root 300 has converged. Root 301 has converged. Root 302 not converged, maximum delta is 0.004238697896989 Root 303 not converged, maximum delta is 0.003586962282183 Root 304 has converged. Root 305 not converged, maximum delta is 0.001086661946666 Root 306 has converged. Root 307 not converged, maximum delta is 0.001176667429510 Root 308 has converged. Root 309 has converged. Root 310 has converged. Root 311 not converged, maximum delta is 0.001065869899666 Root 312 not converged, maximum delta is 0.001078773547434 Root 313 has converged. Root 314 has converged. Root 315 has converged. Root 316 has converged. Root 317 has converged. Root 318 has converged. Root 319 has converged. Root 320 not converged, maximum delta is 0.009864328578363 Root 321 not converged, maximum delta is 0.011373151821727 Root 322 has converged. Root 323 has converged. Root 324 has converged. Root 325 has converged. Root 326 has converged. Root 327 has converged. Root 328 has converged. Root 329 has converged. Root 330 has converged. Root 331 not converged, maximum delta is 0.001601683134351 Root 332 not converged, maximum delta is 0.002438379560247 Root 333 has converged. Root 334 has converged. Root 335 has converged. Root 336 has converged. Root 337 not converged, maximum delta is 0.002067077151622 Root 338 not converged, maximum delta is 0.002210054964054 Root 339 has converged. Root 340 has converged. Root 341 has converged. Root 342 has converged. Root 343 has converged. Root 344 has converged. Root 345 has converged. Root 346 has converged. Root 347 has converged. Root 348 has converged. Root 349 has converged. Root 350 has converged. Root 351 not converged, maximum delta is 0.001191608519778 Root 352 not converged, maximum delta is 0.001086478794477 Root 353 not converged, maximum delta is 0.001210939633919 Root 354 not converged, maximum delta is 0.002683623065129 Root 355 not converged, maximum delta is 0.004068394500954 Root 356 has converged. Root 357 has converged. Root 358 has converged. Root 359 has converged. Root 360 has converged. Root 361 has converged. Root 362 not converged, maximum delta is 0.001008954700391 Root 363 has converged. Root 364 has converged. Root 365 has converged. Root 366 has converged. Root 367 has converged. Root 368 has converged. Root 369 has converged. Root 370 has converged. Root 371 has converged. Root 372 has converged. Root 373 has converged. Root 374 has converged. Root 375 has converged. Root 376 has converged. Root 377 has converged. Root 378 has converged. Root 379 not converged, maximum delta is 0.001210114386088 Root 380 not converged, maximum delta is 0.001093374477464 Root 381 not converged, maximum delta is 0.001327161100931 Root 382 has converged. Root 383 not converged, maximum delta is 0.003180475726298 Root 384 not converged, maximum delta is 0.002844155841392 Root 385 has converged. Root 386 has converged. Root 387 has converged. Root 388 has converged. Root 389 has converged. Root 390 has converged. Root 391 has converged. Root 392 has converged. Root 393 has converged. Root 394 has converged. Root 395 has converged. Root 396 has converged. Root 397 has converged. Root 398 not converged, maximum delta is 0.001063961271865 Root 399 has converged. Root 400 not converged, maximum delta is 0.001058560417077 Root 401 not converged, maximum delta is 0.003084159548393 Root 402 not converged, maximum delta is 0.002906310986008 Root 403 has converged. Root 404 has converged. Root 405 has converged. Root 406 has converged. Root 407 has converged. Root 408 has converged. Root 409 has converged. Root 410 not converged, maximum delta is 0.001896954894638 Root 411 not converged, maximum delta is 0.001236710069314 Root 412 has converged. Root 413 has converged. Root 414 has converged. Root 415 has converged. Root 416 has converged. Root 417 has converged. Root 418 not converged, maximum delta is 0.003681621411843 Root 419 not converged, maximum delta is 0.002679150488567 Root 420 has converged. Root 421 has converged. Root 422 has converged. Root 423 has converged. Root 424 has converged. Root 425 has converged. Root 426 has converged. Root 427 has converged. Root 428 has converged. Root 429 has converged. Root 430 has converged. Root 431 has converged. Root 432 has converged. Root 433 has converged. Root 434 not converged, maximum delta is 0.007515024356493 Root 435 not converged, maximum delta is 0.006377422343253 Root 436 not converged, maximum delta is 0.001057767912224 Root 437 has converged. Root 438 has converged. Root 439 has converged. Root 440 has converged. Root 441 has converged. Root 442 has converged. Root 443 has converged. Root 444 has converged. Root 445 has converged. Root 446 has converged. Root 447 not converged, maximum delta is 0.001638668075236 Root 448 not converged, maximum delta is 0.001446355722424 Root 449 has converged. Root 450 not converged, maximum delta is 0.003110430184380 Root 451 not converged, maximum delta is 0.002218413441385 Root 452 not converged, maximum delta is 0.001879660160814 Root 453 not converged, maximum delta is 0.002480340852340 Root 454 has converged. Root 455 has converged. Root 456 has converged. Root 457 has converged. Root 458 has converged. Root 459 not converged, maximum delta is 0.001947990603355 Root 460 not converged, maximum delta is 0.001154228476974 Root 461 not converged, maximum delta is 0.001902569322372 Root 462 has converged. Root 463 has converged. Root 464 has converged. Root 465 has converged. Root 466 has converged. Root 467 has converged. Root 468 has converged. Root 469 has converged. Root 470 has converged. Root 471 has converged. Root 472 has converged. Root 473 has converged. Root 474 has converged. Root 475 has converged. Root 476 not converged, maximum delta is 0.002740291966626 Root 477 not converged, maximum delta is 0.003333729868244 Root 478 not converged, maximum delta is 0.007949061005758 Root 479 not converged, maximum delta is 0.005845545199224 Root 480 has converged. Root 481 not converged, maximum delta is 0.003923497925041 Root 482 not converged, maximum delta is 0.003577228845609 Root 483 not converged, maximum delta is 0.001284906237185 Root 484 not converged, maximum delta is 0.001189742534890 Root 485 not converged, maximum delta is 0.001286958104011 Root 486 not converged, maximum delta is 0.002208799901786 Root 487 not converged, maximum delta is 0.002753805809940 Root 488 not converged, maximum delta is 0.003949842522010 Root 489 has converged. Root 490 not converged, maximum delta is 0.005108792767611 Root 491 not converged, maximum delta is 0.004190372185075 Root 492 not converged, maximum delta is 0.001291845472817 Root 493 not converged, maximum delta is 0.007594931259502 Root 494 not converged, maximum delta is 0.007556008667330 Root 495 has converged. Root 496 not converged, maximum delta is 0.006742535097231 Root 497 not converged, maximum delta is 0.008845464987599 Root 498 has converged. Root 499 has converged. Root 500 has converged. Root 501 not converged, maximum delta is 0.001298275474229 Root 502 not converged, maximum delta is 0.001171930057945 Root 503 not converged, maximum delta is 0.001542836672636 Root 504 has converged. Root 505 has converged. Root 506 has converged. Root 507 has converged. Root 508 has converged. Root 509 not converged, maximum delta is 0.001153894112183 Root 510 has converged. Root 511 has converged. Root 512 has converged. Root 513 has converged. Root 514 has converged. Root 515 not converged, maximum delta is 0.001226980080990 Root 516 not converged, maximum delta is 0.001355240770345 Root 517 has converged. Root 518 has converged. Root 519 has converged. Root 520 has converged. Root 521 has converged. Root 522 not converged, maximum delta is 0.002169108574214 Root 523 not converged, maximum delta is 0.002303484342244 Root 524 has converged. Root 525 has converged. Root 526 has converged. Root 527 has converged. Root 528 has converged. Root 529 not converged, maximum delta is 0.003709201290966 Root 530 not converged, maximum delta is 0.003185834039370 Root 531 has converged. Root 532 has converged. Root 533 has converged. Root 534 has converged. Root 535 has converged. Root 536 has converged. Root 537 not converged, maximum delta is 0.001769600644283 Root 538 not converged, maximum delta is 0.002401377037582 Root 539 not converged, maximum delta is 0.001949533463647 Root 540 not converged, maximum delta is 0.002099181562889 Root 541 has converged. Root 542 not converged, maximum delta is 0.001941862920150 Root 543 not converged, maximum delta is 0.001397055913559 Root 544 not converged, maximum delta is 0.001571588381959 Root 545 not converged, maximum delta is 0.001856164654828 Root 546 has converged. Root 547 has converged. Root 548 not converged, maximum delta is 0.003498159042939 Root 549 not converged, maximum delta is 0.018156036054224 Root 550 not converged, maximum delta is 0.021419368732127 Root 551 not converged, maximum delta is 0.003356390199381 Root 552 not converged, maximum delta is 0.003595158385942 Root 553 has converged. Root 554 has converged. Root 555 has converged. Root 556 not converged, maximum delta is 0.003187702358765 Root 557 not converged, maximum delta is 0.003042240347861 Root 558 not converged, maximum delta is 0.001131813483990 Root 559 not converged, maximum delta is 0.001482383530945 Root 560 has converged. Root 561 has converged. Root 562 has converged. Root 563 has converged. Root 564 has converged. Root 565 has converged. Root 566 has converged. Root 567 has converged. Root 568 has converged. Root 569 has converged. Root 570 has converged. Root 571 has converged. Root 572 has converged. Root 573 has converged. Root 574 not converged, maximum delta is 0.001649169134928 Root 575 not converged, maximum delta is 0.003489227331561 Root 576 has converged. Root 577 has converged. Root 578 has converged. Root 579 has converged. Root 580 has converged. Root 581 not converged, maximum delta is 0.005887777421456 Root 582 not converged, maximum delta is 0.008154626572317 Root 583 has converged. Root 584 has converged. Root 585 not converged, maximum delta is 0.002772626264248 Root 586 not converged, maximum delta is 0.002966355349646 Root 587 has converged. Root 588 has converged. Root 589 not converged, maximum delta is 0.001725111427976 Root 590 not converged, maximum delta is 0.001378603810341 Root 591 not converged, maximum delta is 0.001479951155837 Root 592 not converged, maximum delta is 0.001537656738128 Root 593 not converged, maximum delta is 0.001575213615892 Root 594 has converged. Root 595 not converged, maximum delta is 0.001793196826507 Root 596 not converged, maximum delta is 0.001176778802224 Root 597 has converged. Root 598 not converged, maximum delta is 0.001582787814104 Root 599 has converged. Root 600 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.777603072184155 Change is -0.000018820470659 Root 2 : 2.041491806209260 Change is -0.000093924741846 Root 3 : 2.452320061403653 Change is -0.000061698476959 Root 4 : 2.939611122937891 Change is -0.000148945353261 Root 5 : 2.965113691103065 Change is -0.000043287762233 Root 6 : 3.230161724190736 Change is -0.000134178148268 Root 7 : 3.414207594033424 Change is -0.000109039100593 Root 8 : 3.441778031378115 Change is -0.000124331845400 Root 9 : 3.472603979609571 Change is -0.000152372004508 Root 10 : 3.478835499645397 Change is -0.000057289778394 Root 11 : 3.501373590119015 Change is -0.000078520003354 Root 12 : 3.504511068814374 Change is -0.000110225276376 Root 13 : 3.555847877906206 Change is -0.000108554122760 Root 14 : 3.570912522226058 Change is -0.000136275120898 Root 15 : 3.603322534091838 Change is -0.000166175691255 Root 16 : 3.621683254228372 Change is -0.000151457263469 Root 17 : 3.626513916656778 Change is -0.000090904153199 Root 18 : 3.659611508852020 Change is -0.000162805484335 Root 19 : 3.689848036554895 Change is -0.000132710187624 Root 20 : 3.713792593323969 Change is -0.000128441483969 Root 21 : 3.775635219580941 Change is -0.000096042796732 Root 22 : 3.780937832083640 Change is -0.000105213202903 Root 23 : 3.818917563695779 Change is -0.000123828580835 Root 24 : 3.855724199964580 Change is -0.000123829909132 Root 25 : 3.865095225222245 Change is -0.000107864196875 Root 26 : 3.886958442805407 Change is -0.000099779755050 Root 27 : 3.901342420602896 Change is -0.000074857057729 Root 28 : 3.952310641862909 Change is -0.000061151628309 Root 29 : 3.980056781533475 Change is -0.000224081410566 Root 30 : 3.992879516750290 Change is -0.000045170853872 Root 31 : 4.057535712548286 Change is -0.000121350775364 Root 32 : 4.079565921656463 Change is -0.000149470017755 Root 33 : 4.081969743642924 Change is -0.000199947223693 Root 34 : 4.101289779212873 Change is -0.000039432331246 Root 35 : 4.134789216426603 Change is -0.000150614189166 Root 36 : 4.152737562419119 Change is -0.000066716103953 Root 37 : 4.167434601614645 Change is -0.000123242753019 Root 38 : 4.193830429484072 Change is -0.000071897269828 Root 39 : 4.212880577064908 Change is -0.000210612517364 Root 40 : 4.259031362648136 Change is -0.000044183363997 Root 41 : 4.264363427900188 Change is -0.000156853241093 Root 42 : 4.278683153293633 Change is -0.000116150550674 Root 43 : 4.300885638530002 Change is -0.000182786921897 Root 44 : 4.305637243908051 Change is -0.000052561050589 Root 45 : 4.334827417197872 Change is -0.000235308114431 Root 46 : 4.339207287877332 Change is -0.000173079548714 Root 47 : 4.357168302486610 Change is -0.000115714244990 Root 48 : 4.367377547017007 Change is -0.000109827123618 Root 49 : 4.391985655588448 Change is -0.000118052565426 Root 50 : 4.412898024173432 Change is -0.000095559701204 Root 51 : 4.420407408005477 Change is -0.000161411434244 Root 52 : 4.445519426337957 Change is -0.000094428822382 Root 53 : 4.448637166677917 Change is -0.000123738546713 Root 54 : 4.464875829160794 Change is -0.000095141432076 Root 55 : 4.509960777801810 Change is -0.000134286999791 Root 56 : 4.518747075932118 Change is -0.000114583911836 Root 57 : 4.542436501647109 Change is -0.000319725392314 Root 58 : 4.578986953144517 Change is -0.000115900860228 Root 59 : 4.589519403394584 Change is -0.000170430948726 Root 60 : 4.589822016691134 Change is -0.000112254965313 Root 61 : 4.600108097589380 Change is -0.000112069906611 Root 62 : 4.610661413304566 Change is -0.000093146527619 Root 63 : 4.639595341213089 Change is -0.000094104390134 Root 64 : 4.654141806766537 Change is -0.000054667788299 Root 65 : 4.671676713400445 Change is -0.000159074190624 Root 66 : 4.692836752050336 Change is -0.000100522523865 Root 67 : 4.717773774923591 Change is -0.000224327914797 Root 68 : 4.727734809783027 Change is -0.000107430131858 Root 69 : 4.728774381835546 Change is -0.000059007275650 Root 70 : 4.738202602231175 Change is -0.000108291644926 Root 71 : 4.757860933784198 Change is -0.000029087598334 Root 72 : 4.766774498562454 Change is -0.000101976624284 Root 73 : 4.808790370105825 Change is -0.000090026950790 Root 74 : 4.852398369882891 Change is -0.000096390549442 Root 75 : 4.889633748046202 Change is -0.000151564127917 Root 76 : 4.906383617380152 Change is -0.000130798904447 Root 77 : 4.912364119650145 Change is -0.000144181516728 Root 78 : 4.929865559165149 Change is -0.000045445433087 Root 79 : 4.935031566586259 Change is -0.000062415696471 Root 80 : 4.950910063051271 Change is -0.000037037323641 Root 81 : 4.990973855360832 Change is -0.000108062738625 Root 82 : 5.016001616243186 Change is -0.000078232114406 Root 83 : 5.037743490118955 Change is -0.000083486016125 Root 84 : 5.065530749018410 Change is -0.000084245630056 Root 85 : 5.072983054613193 Change is -0.000102986678801 Root 86 : 5.090705220449183 Change is -0.000042272119483 Root 87 : 5.097818582935036 Change is -0.000131538134781 Root 88 : 5.111206543135584 Change is -0.000088710084651 Root 89 : 5.119479434928968 Change is -0.000126206930856 Root 90 : 5.148928295404278 Change is -0.000043735248521 Root 91 : 5.161683916945867 Change is -0.000019633308685 Root 92 : 5.181615262530287 Change is -0.000074633868593 Root 93 : 5.194089990568169 Change is -0.000079808119480 Root 94 : 5.212252982991832 Change is -0.000140901539109 Root 95 : 5.224153502088184 Change is -0.000068434792541 Root 96 : 5.266328377897636 Change is -0.000066568995648 Root 97 : 5.323625702973463 Change is -0.000079284896273 Root 98 : 5.335500703312309 Change is -0.000094768406275 Root 99 : 5.362646187294096 Change is -0.000136544201799 Root 100 : 5.375682506156097 Change is -0.000063557295367 Root 101 : 5.404770437073609 Change is -0.000149572856620 Root 102 : 5.445477550496578 Change is -0.000128272442206 Root 103 : 5.474881463322117 Change is -0.000018287075896 Root 104 : 5.479143712333581 Change is -0.000046121682485 Root 105 : 5.512337223071947 Change is -0.000045624504556 Root 106 : 5.539127991722906 Change is -0.000089277196421 Root 107 : 5.561712255456809 Change is -0.000030233751149 Root 108 : 5.567929988481104 Change is -0.000070454458771 Root 109 : 5.627490447339422 Change is -0.000146498914726 Root 110 : 5.650696660561682 Change is -0.000086780156954 Root 111 : 5.663847969087878 Change is -0.000038677058480 Root 112 : 5.697624197735143 Change is -0.000073550595741 Root 113 : 5.721300554471498 Change is -0.000046894698174 Root 114 : 5.732577152740435 Change is -0.000120840538352 Root 115 : 5.742287799598342 Change is -0.000038309274835 Root 116 : 5.795549739733341 Change is -0.000035405201454 Root 117 : 5.816771173293195 Change is -0.000092725604385 Root 118 : 5.845531295428378 Change is -0.000056414781566 Root 119 : 5.884253399303539 Change is -0.000047753518801 Root 120 : 5.902864114129663 Change is -0.000098842175489 Root 121 : 5.948916291543226 Change is -0.000086099124203 Root 122 : 5.975549393357090 Change is -0.000088154358772 Root 123 : 6.005556254565108 Change is -0.000044428937438 Root 124 : 6.025203130880852 Change is -0.000132931632928 Root 125 : 6.044375827184514 Change is -0.000015641041455 Root 126 : 6.053942708320537 Change is -0.000022630356612 Root 127 : 6.059883791456972 Change is -0.000053250011477 Root 128 : 6.092535963902185 Change is -0.000044803460874 Root 129 : 6.106265873529194 Change is -0.000093254506462 Root 130 : 6.126584322512707 Change is -0.000080808057036 Root 131 : 6.144947169679911 Change is -0.000080519687416 Root 132 : 6.156726748487386 Change is -0.000027447276589 Root 133 : 6.195335511794887 Change is -0.000065543913504 Root 134 : 6.210026756698152 Change is -0.000167764581159 Root 135 : 6.215087594343577 Change is -0.000066393802661 Root 136 : 6.253272753185696 Change is -0.000036004630046 Root 137 : 6.254396002545622 Change is -0.000148170554218 Root 138 : 6.304853120384899 Change is -0.000064003268232 Root 139 : 6.345109805945520 Change is -0.000029777702350 Root 140 : 6.355038152489841 Change is -0.000117564232341 Root 141 : 6.356253964445463 Change is -0.000048387964301 Root 142 : 6.393847750310725 Change is -0.000069335168706 Root 143 : 6.409033293547842 Change is -0.000084731809790 Root 144 : 6.413999970117536 Change is -0.000104606246625 Root 145 : 6.424112809646520 Change is -0.000058775148618 Root 146 : 6.440228266129741 Change is -0.000099477243337 Root 147 : 6.473513308024184 Change is -0.000038198114658 Root 148 : 6.497456444327045 Change is -0.000042013869638 Root 149 : 6.519713651195245 Change is -0.000064710522796 Root 150 : 6.527044603826715 Change is -0.000058796923634 Root 151 : 6.532229871530178 Change is -0.000071833933359 Root 152 : 6.574031614352988 Change is -0.000053601418423 Root 153 : 6.581458811556210 Change is -0.000054040378749 Root 154 : 6.592793905096360 Change is -0.000082071359958 Root 155 : 6.623735837131106 Change is -0.000053929252455 Root 156 : 6.640644920835698 Change is -0.000051722389334 Root 157 : 6.663208586395783 Change is -0.000078348386960 Root 158 : 6.674676094216253 Change is -0.000026142597598 Root 159 : 6.707064112639033 Change is -0.000082082499989 Root 160 : 6.708808764375352 Change is -0.000077429859743 Root 161 : 6.729546997628955 Change is -0.000039257819801 Root 162 : 6.738610861912654 Change is -0.000068734179909 Root 163 : 6.750933262119620 Change is -0.000078778826265 Root 164 : 6.766351259586780 Change is -0.000066675287708 Root 165 : 6.797744394457448 Change is -0.000106232163513 Root 166 : 6.806660983226953 Change is -0.000102981428516 Root 167 : 6.837884509442646 Change is -0.000070700029411 Root 168 : 6.844770163616849 Change is -0.000070955461162 Root 169 : 6.845601678030779 Change is -0.000031285108304 Root 170 : 6.873356268367020 Change is -0.000041527540670 Root 171 : 6.896542748760383 Change is -0.000041428228579 Root 172 : 6.897855067372447 Change is -0.000053656282861 Root 173 : 6.904450289737216 Change is -0.000079332953375 Root 174 : 6.908224077408081 Change is -0.000058317875843 Root 175 : 6.918855931736949 Change is -0.000076679183458 Root 176 : 6.921495519977663 Change is -0.000067510036832 Root 177 : 6.951318724706323 Change is -0.000054112056625 Root 178 : 6.961322247439941 Change is -0.000045287676303 Root 179 : 6.967639914508029 Change is -0.000083981300313 Root 180 : 6.971554541495739 Change is -0.000029000986416 Root 181 : 6.982820624827841 Change is -0.000025394044918 Root 182 : 6.997924156184526 Change is -0.000095050273315 Root 183 : 7.003532954820655 Change is -0.000014773371474 Root 184 : 7.016485194026647 Change is -0.000109747100775 Root 185 : 7.039770616922263 Change is -0.000066373229892 Root 186 : 7.049816638795070 Change is -0.000121291007082 Root 187 : 7.063459092435899 Change is -0.000042587349568 Root 188 : 7.072602054886733 Change is -0.000089403492768 Root 189 : 7.082452190273216 Change is -0.000045822237583 Root 190 : 7.095830509539117 Change is -0.000049902802211 Root 191 : 7.105958143756296 Change is -0.000055111190576 Root 192 : 7.129533350742882 Change is -0.000062670255186 Root 193 : 7.139455511063622 Change is -0.000077692598264 Root 194 : 7.147983489485018 Change is -0.000036785801095 Root 195 : 7.152291016897144 Change is -0.000024556208800 Root 196 : 7.160894351246061 Change is -0.000063281024700 Root 197 : 7.174049477345668 Change is -0.000062095228386 Root 198 : 7.179863952902353 Change is -0.000056469411580 Root 199 : 7.198622457036037 Change is -0.000054224670428 Root 200 : 7.203215107630733 Change is -0.000046282323499 Root 201 : 7.224574398317174 Change is -0.000036330141283 Root 202 : 7.243114296122113 Change is -0.000082319384402 Root 203 : 7.249305200402319 Change is -0.000081260032222 Root 204 : 7.254238219431791 Change is -0.000068831020280 Root 205 : 7.269658758495459 Change is -0.000058514652166 Root 206 : 7.283722793892236 Change is -0.000055368625364 Root 207 : 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is -0.000146220717370 Root 564 : 11.636472197624101 Change is -0.000001843699003 Root 565 : 11.652723552877571 Change is -0.000053081884113 Root 566 : 11.679708177064333 Change is -0.000041356639325 Root 567 : 11.703967245784259 Change is -0.000097534820458 Root 568 : 11.731906027758280 Change is -0.000073878405980 Root 569 : 11.781063308282251 Change is -0.000192812154501 Root 570 : 11.786427484510883 Change is -0.000057179733139 Root 571 : 11.818702319826551 Change is -0.000146457815536 Root 572 : 11.830248102656656 Change is -0.000070017668235 Root 573 : 11.884518120232984 Change is -0.000158949492248 Root 574 : 11.929960502180487 Change is -0.000003038704587 Root 575 : 11.932038625683514 Change is -0.000088120912814 Root 576 : 11.958085982883494 Change is -0.000011801737728 Root 577 : 11.970962717560221 Change is -0.000148868102991 Root 578 : 11.993073040528294 Change is -0.000109967277242 Root 579 : 12.020139107025168 Change is -0.000003878450138 Root 580 : 12.033929266599156 Change is -0.000056565129016 Root 581 : 12.065561103449008 Change is -0.000074292014805 Root 582 : 12.067435766352510 Change is -0.000158742029706 Root 583 : 12.084792830112555 Change is -0.000166287136163 Root 584 : 12.153099326458678 Change is -0.000087769050499 Root 585 : 12.188597090012021 Change is -0.000059907286828 Root 586 : 12.195711946551294 Change is -0.000135183371560 Root 587 : 12.229786917803565 Change is -0.000197565442953 Root 588 : 12.239241929674591 Change is -0.000094542803286 Root 589 : 12.253509691272978 Change is -0.000057409337822 Root 590 : 12.256200249590119 Change is -0.000072596868202 Root 591 : 12.289365273351969 Change is -0.000066426722641 Root 592 : 12.300697591293114 Change is -0.000139364558519 Root 593 : 12.301152157139922 Change is -0.000141205709383 Root 594 : 12.314549065829786 Change is -0.000008133268208 Root 595 : 12.359023089297944 Change is -0.000243062706818 Root 596 : 12.370417841002112 Change is -0.000026572994992 Root 597 : 12.379852076457151 Change is -0.000058800357237 Root 598 : 12.390717352284019 Change is -0.000181077032809 Root 599 : 12.408235733932743 Change is -0.000099430802727 Root 600 : 12.410331151498308 Change is -0.000087288194590 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 -0.0106 -0.1303 -0.2012 0.0025 2 -0.6964 -0.3352 0.2461 0.0329 3 0.8399 0.8483 -0.6042 0.1075 4 -0.5263 1.4136 -0.9394 0.2274 5 0.0479 -0.1422 0.1067 0.0025 6 -0.2442 -0.5073 0.3481 0.0347 7 0.1964 -0.3789 0.2517 0.0205 8 -0.0009 0.0391 0.0446 0.0003 9 0.1130 0.1473 -0.1034 0.0038 10 -0.0025 0.0110 0.0194 0.0000 11 -0.1914 0.0929 -0.1583 0.0060 12 0.2595 -0.2121 0.0596 0.0099 13 -0.0021 0.0101 0.0333 0.0001 14 0.0783 0.2442 -0.1691 0.0083 15 -0.1397 -0.1947 0.1306 0.0066 16 0.0034 0.0091 0.0071 0.0000 17 0.0038 0.0337 0.0673 0.0005 18 0.3944 0.2381 -0.1738 0.0217 19 0.0001 0.0495 0.0665 0.0006 20 0.0339 0.2387 -0.1630 0.0077 21 0.1296 0.3555 -0.2452 0.0188 22 0.0222 0.0655 -0.0247 0.0005 23 -0.1292 0.1843 -0.1248 0.0062 24 -0.0283 0.1516 -0.1033 0.0033 25 0.0659 0.2891 -0.1981 0.0120 26 -0.0006 -0.0179 -0.0379 0.0002 27 -0.0023 -0.0051 -0.0042 0.0000 28 0.0415 -0.0057 0.0008 0.0002 29 0.2457 0.1590 -0.1131 0.0096 30 0.0194 0.0378 0.0304 0.0003 31 -0.1523 -0.5008 0.3373 0.0385 32 -0.0202 -0.0549 -0.0261 0.0004 33 0.4074 0.2499 -0.1825 0.0262 34 0.0078 0.0110 -0.0031 0.0000 35 0.1466 -0.7567 0.5051 0.0860 36 -0.1006 0.3762 -0.2511 0.0218 37 0.0164 -0.0335 0.0066 0.0001 38 0.0116 -0.0189 -0.0262 0.0001 39 0.3246 0.0517 -0.0415 0.0113 40 0.0283 -0.0440 -0.0802 0.0010 41 0.0090 -0.0189 -0.0330 0.0002 42 -1.0023 -0.0466 0.0565 0.1059 43 0.3367 0.3313 -0.2417 0.0297 44 -0.0709 -0.0792 -0.0285 0.0013 45 -0.0110 -0.1388 -0.1019 0.0032 46 0.0526 0.4564 -0.3213 0.0334 47 0.0121 -0.0058 -0.0275 0.0001 48 0.1046 -0.0638 0.0425 0.0018 49 0.1067 0.1113 -0.0727 0.0031 50 0.0398 0.0368 0.1121 0.0017 51 -0.7124 0.3698 -0.2269 0.0753 52 -0.0235 0.0734 -0.0471 0.0009 53 -0.1194 0.3864 -0.2858 0.0267 54 -0.0057 -0.0766 -0.0602 0.0010 55 0.0076 0.1332 0.2088 0.0068 56 -0.1239 -0.2781 0.1657 0.0133 57 0.0021 -0.1236 -0.2067 0.0065 58 -0.0056 -0.0897 -0.1613 0.0038 59 0.1127 0.1602 -0.2392 0.0107 60 -0.0399 -0.2942 -0.3169 0.0212 61 -0.0189 -0.0280 -0.0500 0.0004 62 0.0060 0.3474 0.5027 0.0422 63 -0.0878 0.1384 -0.0902 0.0040 64 -0.0092 -0.1207 -0.1914 0.0058 65 0.0990 0.4668 -0.3106 0.0371 66 -0.0606 -0.0706 0.0539 0.0013 67 -0.2322 -0.0180 0.0268 0.0064 68 -0.1084 0.0763 -0.0278 0.0021 69 0.0486 -0.0380 0.0574 0.0008 70 -0.0552 -0.4355 0.3095 0.0335 71 -0.0112 -0.2329 -0.3234 0.0185 72 -0.0220 0.1147 -0.0936 0.0026 73 0.0135 0.1850 0.2327 0.0104 74 -0.0801 -0.5510 0.3718 0.0533 75 0.3687 0.2327 -0.1757 0.0265 76 -0.0061 0.0272 0.0531 0.0004 77 0.0181 -0.4351 0.2866 0.0327 78 -0.0329 0.0644 0.0602 0.0011 79 -0.2470 0.1819 -0.1385 0.0137 80 0.0385 -0.0837 -0.0503 0.0013 81 -0.3223 0.1653 -0.1193 0.0178 82 -0.0793 0.2106 -0.1255 0.0082 83 -0.0011 -0.0303 -0.0629 0.0006 84 -0.0011 0.5933 0.8999 0.1442 85 -0.2523 -0.0582 -0.0615 0.0088 86 -0.0795 -0.1927 -0.1889 0.0099 87 0.3823 0.2655 -0.2382 0.0341 88 -0.1112 -0.0312 0.1046 0.0030 89 -0.0020 0.1322 0.2085 0.0076 90 0.0128 0.0156 0.0201 0.0001 91 0.0138 0.1015 0.1338 0.0036 92 0.4705 0.4978 -0.3742 0.0773 93 0.0035 -0.1319 -0.1974 0.0072 94 0.1528 -0.2294 0.1340 0.0120 95 0.0200 -0.0341 -0.0564 0.0006 96 -0.0273 -0.3728 -0.5348 0.0549 97 0.0410 0.0169 -0.0380 0.0004 98 -0.3396 -0.6651 0.4416 0.0984 99 0.7069 -0.1378 0.0792 0.0690 100 -0.0011 -0.2788 -0.4101 0.0324 101 0.4575 -0.0274 0.0147 0.0278 102 0.2014 0.3421 -0.2528 0.0295 103 0.0262 -0.0989 -0.0885 0.0025 104 -0.4781 0.3363 -0.2157 0.0521 105 -0.0105 0.1668 0.2580 0.0128 106 -0.2273 0.1932 -0.1376 0.0146 107 0.0780 0.0090 -0.1763 0.0051 108 0.4928 0.5215 -0.3169 0.0839 109 0.0139 0.1441 -0.1138 0.0047 110 -0.2417 -0.1847 0.1601 0.0164 111 -0.0189 0.1862 0.2539 0.0138 112 0.4359 -0.0637 0.0574 0.0275 113 0.2489 -0.0406 0.0685 0.0096 114 -0.7053 -0.1283 0.0388 0.0724 115 0.0606 -0.2861 -0.4284 0.0379 116 -0.0012 -0.0783 -0.1214 0.0030 117 -0.1829 -0.1034 0.0678 0.0069 118 0.3545 -0.0616 0.0321 0.0187 119 -0.0005 -0.0716 -0.1024 0.0022 120 -1.1569 0.0648 -0.0128 0.1942 121 0.1371 0.1620 -0.1117 0.0084 122 0.1180 -0.0976 0.0579 0.0039 123 -0.0093 -0.1458 -0.2373 0.0114 124 0.2334 0.1686 -0.1104 0.0140 125 0.0117 -0.0523 -0.0894 0.0016 126 0.0038 0.1183 0.1603 0.0059 127 -0.0121 0.0385 0.0580 0.0007 128 0.1077 -0.1767 0.1085 0.0081 129 0.5417 0.1907 -0.1448 0.0525 130 -0.1703 0.1764 -0.1150 0.0110 131 0.0015 0.0296 0.0812 0.0011 132 -0.0171 -0.0280 -0.0465 0.0005 133 -0.0220 0.0064 -0.0453 0.0004 134 0.5049 -0.5199 0.3231 0.0958 135 -0.2624 -0.2566 0.1796 0.0254 136 -0.0228 -0.0650 -0.1316 0.0034 137 -0.0724 -0.1194 0.0753 0.0039 138 0.0093 0.0385 0.0573 0.0007 139 0.0077 -0.0558 -0.0656 0.0012 140 0.1956 -0.1829 0.0327 0.0113 141 -0.0949 0.0023 -0.1497 0.0049 142 0.0287 0.2022 0.2577 0.0169 143 0.2025 0.2390 -0.2422 0.0246 144 0.0026 0.0928 -0.0468 0.0017 145 0.2584 -0.1634 0.0970 0.0162 146 0.0557 0.1524 -0.1206 0.0064 147 -0.0860 0.1196 -0.1128 0.0055 148 0.0091 0.2205 0.2428 0.0171 149 0.0178 0.1361 0.2178 0.0106 150 -0.0590 -0.0559 0.0524 0.0015 151 0.4350 0.0295 -0.0380 0.0307 152 0.0968 0.0554 0.0382 0.0022 153 0.0137 -0.1946 -0.2970 0.0204 154 -0.1536 -0.1146 0.0870 0.0072 155 -0.0096 -0.0801 -0.1159 0.0032 156 -0.0010 0.0307 0.0393 0.0004 157 0.1795 0.0040 -0.0239 0.0054 158 -0.0107 -0.0505 -0.0755 0.0014 159 0.0307 -0.0679 0.0170 0.0010 160 -0.1333 0.0689 -0.0933 0.0051 161 -0.0248 0.0779 0.0827 0.0022 162 0.0147 -0.0447 -0.0795 0.0014 163 -0.1130 -0.1018 0.0773 0.0048 164 0.4129 0.1245 -0.0918 0.0322 165 0.1225 -0.0289 0.0171 0.0027 166 0.0150 0.0048 -0.0001 0.0000 167 -0.1883 -0.2033 0.1673 0.0176 168 0.1536 0.0316 -0.0516 0.0046 169 0.0933 0.1114 0.0132 0.0036 170 -0.0081 -0.0036 -0.0071 0.0000 171 -0.0154 -0.0226 -0.0357 0.0003 172 -0.0447 0.0027 0.0174 0.0004 173 0.0035 0.1110 -0.0905 0.0035 174 -0.0072 -0.0364 -0.0152 0.0003 175 -0.0574 -0.3228 0.1159 0.0205 176 0.0346 0.0955 -0.2263 0.0104 177 0.2331 -0.0233 0.0099 0.0094 178 0.0159 -0.0306 0.0481 0.0006 179 0.0436 0.0930 -0.0235 0.0019 180 -0.0050 -0.0560 -0.0825 0.0017 181 -0.0025 0.0091 0.0049 0.0000 182 0.0141 0.0276 -0.0056 0.0002 183 0.0143 -0.0445 -0.0623 0.0010 184 0.1652 -0.0375 0.0256 0.0050 185 0.0020 -0.0100 -0.0150 0.0001 186 -0.0040 0.0821 -0.0299 0.0013 187 0.0358 0.0920 0.1441 0.0053 188 -0.4271 -0.0856 0.0834 0.0341 189 -0.1516 -0.0494 0.0300 0.0046 190 0.1118 -0.1271 0.0855 0.0063 191 0.0048 0.0239 0.0207 0.0002 192 0.0647 -0.1710 0.1188 0.0083 193 -0.2413 -0.0670 0.0354 0.0112 194 0.0164 -0.0511 -0.0776 0.0016 195 0.0021 -0.0367 -0.0603 0.0009 196 0.0036 0.0419 0.0556 0.0009 197 -0.2080 -0.0868 0.0477 0.0093 198 0.0483 -0.0079 -0.0489 0.0008 199 0.0015 -0.1986 -0.2964 0.0224 200 -0.2361 0.0419 -0.0342 0.0104 201 -0.0036 0.0164 0.0182 0.0001 202 -0.3412 0.1461 -0.1232 0.0271 203 -0.2189 0.1325 -0.0621 0.0123 204 -0.0119 0.2790 0.4001 0.0423 205 0.2365 0.0255 -0.0131 0.0101 206 -0.1426 0.0341 -0.0201 0.0039 207 -0.0031 -0.0577 -0.0691 0.0014 208 0.1383 -0.1442 0.1125 0.0094 209 -0.0077 0.0215 -0.0071 0.0001 210 -0.0021 -0.0444 -0.0352 0.0006 211 0.0385 -0.0153 0.0020 0.0003 212 0.2495 0.1019 -0.0752 0.0141 213 0.0662 -0.1189 0.0914 0.0048 214 0.1626 0.1262 -0.0795 0.0088 215 0.0265 0.0027 -0.1289 0.0031 216 -0.0008 -0.2020 -0.2614 0.0197 217 -0.0305 0.0003 -0.0164 0.0002 218 0.1749 -0.1008 0.0821 0.0086 219 -0.0127 0.1839 0.2503 0.0175 220 -0.2380 0.0242 -0.0135 0.0105 221 -0.0142 -0.0046 -0.0309 0.0002 222 -0.1250 -0.0576 0.0538 0.0040 223 -0.0057 -0.0484 -0.0476 0.0008 224 -0.0306 0.1404 -0.0770 0.0049 225 -0.0258 0.0217 -0.0678 0.0011 226 0.0012 -0.0224 -0.0095 0.0001 227 0.0401 -0.1318 -0.0438 0.0038 228 0.0720 -0.0506 0.1380 0.0049 229 0.0092 -0.0447 -0.0064 0.0004 230 0.0022 -0.1558 -0.2210 0.0135 231 0.1036 -0.1042 0.0683 0.0048 232 -0.0157 0.0198 0.0102 0.0001 233 -0.1454 0.0732 -0.0416 0.0052 234 -0.0100 0.0236 -0.0641 0.0009 235 0.0054 0.0598 0.0795 0.0018 236 0.0236 0.0691 0.0957 0.0027 237 0.1850 -0.0840 0.0277 0.0078 238 -0.1667 0.1393 -0.0936 0.0104 239 0.0208 0.1065 -0.0672 0.0030 240 -0.3373 0.0191 -0.0096 0.0213 241 -0.0121 -0.1644 -0.0767 0.0062 242 0.0201 0.0834 -0.1817 0.0075 243 -0.0016 -0.0830 -0.1102 0.0036 244 -0.0181 -0.1777 -0.2378 0.0166 245 -0.1472 0.0255 -0.0138 0.0042 246 -0.1601 0.0383 -0.0317 0.0053 247 -0.0011 0.0045 -0.0042 0.0000 248 -0.1530 -0.0438 0.0407 0.0051 249 0.1134 0.0249 -0.0274 0.0027 250 0.0097 0.0138 0.0126 0.0001 251 0.0065 0.0678 0.0909 0.0024 252 -0.0123 0.0179 0.0128 0.0001 253 0.2054 -0.0333 0.0285 0.0084 254 -0.0104 0.0240 0.0357 0.0004 255 0.1022 -0.0013 -0.0025 0.0020 256 -0.1318 -0.0110 0.0117 0.0034 257 -0.0094 0.0205 0.0353 0.0003 258 0.0121 0.0473 0.0587 0.0011 259 -0.1045 -0.0394 0.0178 0.0024 260 -0.0012 0.0089 0.0273 0.0002 261 -0.0696 -0.0827 0.0602 0.0029 262 0.0103 0.0117 -0.0001 0.0000 263 0.0000 0.0764 0.1311 0.0044 264 -0.0843 0.0301 -0.0097 0.0016 265 0.2000 -0.0787 0.0494 0.0094 266 0.0314 0.0042 0.0141 0.0002 267 -0.1267 0.0605 -0.0387 0.0041 268 0.2409 -0.0125 -0.1061 0.0135 269 0.0584 0.3013 0.4353 0.0550 270 0.0438 -0.0398 -0.0017 0.0007 271 -0.0010 0.0224 0.0296 0.0003 272 0.0317 0.0160 -0.0118 0.0003 273 -0.0085 0.0683 0.1054 0.0031 274 -0.0003 0.0080 0.0070 0.0000 275 0.0136 0.0030 0.0013 0.0000 276 -0.0121 -0.1643 -0.2462 0.0172 277 0.0976 -0.0122 -0.0163 0.0019 278 -0.0569 -0.0045 -0.0152 0.0007 279 -0.0911 -0.0571 0.0330 0.0025 280 0.0127 0.1726 0.2800 0.0214 281 0.0718 -0.1077 0.0348 0.0035 282 -0.1842 0.0078 0.0065 0.0067 283 0.1630 0.0490 -0.0605 0.0065 284 -0.1217 -0.0701 0.0023 0.0039 285 0.1935 0.0481 -0.0407 0.0082 286 -0.0790 0.0355 -0.0217 0.0016 287 0.0226 0.0131 0.0245 0.0003 288 -0.0100 -0.2248 0.1575 0.0150 289 0.0273 0.0232 -0.1181 0.0030 290 0.0036 -0.1954 -0.1904 0.0148 291 0.0810 -0.0879 0.0984 0.0048 292 -0.0741 0.1512 -0.1056 0.0079 293 0.0614 -0.1371 0.0914 0.0062 294 -0.0019 -0.0654 -0.0919 0.0025 295 0.0198 -0.0980 0.0605 0.0027 296 0.1329 -0.0843 0.0625 0.0058 297 -0.1922 0.1425 -0.0075 0.0115 298 0.1971 -0.0805 0.1238 0.0122 299 0.1291 0.0190 -0.0147 0.0035 300 0.0000 -0.0965 -0.1457 0.0062 301 -0.0042 -0.0050 0.0257 0.0001 302 -0.0066 -0.0167 -0.0149 0.0001 303 0.0085 0.0000 0.0141 0.0001 304 -0.0076 -0.1450 -0.2125 0.0134 305 0.1171 -0.1290 0.0772 0.0073 306 0.0200 -0.0884 0.0446 0.0021 307 -0.1396 0.1581 -0.1089 0.0114 308 0.0044 0.0060 -0.0078 0.0000 309 0.0030 0.0112 0.0242 0.0001 310 -0.0802 -0.0252 0.0233 0.0015 311 0.0174 0.0319 0.0614 0.0010 312 0.0216 -0.0282 -0.0440 0.0007 313 0.2142 0.0114 -0.0062 0.0094 314 -0.0130 0.0293 0.0142 0.0002 315 0.0238 0.0021 -0.0031 0.0001 316 0.0295 -0.0181 0.0067 0.0003 317 0.0087 -0.1129 0.0807 0.0040 318 -0.0008 -0.0069 -0.0179 0.0001 319 0.0197 0.0215 -0.0089 0.0002 320 0.1014 0.0870 -0.0185 0.0037 321 -0.1613 -0.0895 0.0866 0.0085 322 -0.0093 -0.0654 -0.0907 0.0026 323 0.0082 -0.0768 -0.1283 0.0046 324 -0.0015 -0.0372 -0.0589 0.0010 325 0.0024 0.0447 0.0748 0.0016 326 -0.0003 0.0224 0.0280 0.0003 327 -0.0342 0.0355 -0.0307 0.0007 328 0.1082 -0.1126 0.0649 0.0059 329 0.1202 -0.0666 0.0367 0.0042 330 -0.0195 0.0101 -0.0204 0.0002 331 0.0085 0.0562 0.1022 0.0028 332 0.0295 -0.0395 -0.0121 0.0005 333 0.0154 0.0555 0.0893 0.0023 334 -0.0502 -0.0447 0.0577 0.0016 335 0.0003 0.0726 0.1160 0.0039 336 -0.0134 0.2110 -0.1335 0.0130 337 0.1329 -0.1311 0.0653 0.0082 338 -0.1461 0.1060 -0.0910 0.0085 339 0.1085 -0.0080 0.0030 0.0025 340 0.0646 0.0588 0.0040 0.0016 341 -0.0385 0.0233 0.0776 0.0017 342 0.1484 0.1068 -0.0801 0.0083 343 -0.0116 0.1064 0.1324 0.0061 344 -0.1120 0.0127 -0.0441 0.0031 345 -0.0222 -0.0474 0.0258 0.0007 346 0.0298 0.0087 0.0300 0.0004 347 -0.0023 0.0055 0.0073 0.0000 348 -0.1148 0.0578 -0.0253 0.0036 349 -0.0180 -0.0634 -0.0878 0.0025 350 -0.0011 0.0716 0.1199 0.0041 351 -0.0056 -0.0357 -0.0018 0.0003 352 0.0028 0.0617 0.0971 0.0028 353 0.1911 0.0495 -0.0497 0.0087 354 0.0003 -0.0111 0.0134 0.0001 355 0.1652 0.0131 -0.0174 0.0059 356 0.3912 0.1673 -0.1228 0.0414 357 -0.0060 0.0154 0.0174 0.0001 358 0.0370 0.0133 -0.0106 0.0004 359 -0.0825 0.0302 -0.0296 0.0018 360 0.1522 0.1621 -0.1075 0.0129 361 0.0083 -0.0400 -0.0642 0.0012 362 -0.1648 -0.2100 0.1556 0.0203 363 0.0163 0.0780 0.1019 0.0036 364 0.0132 0.1487 -0.1002 0.0069 365 -0.0040 -0.0345 -0.0523 0.0008 366 0.0837 0.1388 -0.0933 0.0075 367 0.0021 0.0180 0.0397 0.0004 368 0.0038 0.1371 0.1946 0.0122 369 -0.0586 -0.1843 0.1364 0.0120 370 -0.0645 -0.1148 0.0673 0.0047 371 0.0641 0.1734 -0.1200 0.0105 372 -0.0473 -0.0324 0.0262 0.0009 373 -0.0036 -0.0021 0.0035 0.0000 374 0.0080 0.0076 -0.0186 0.0001 375 0.0434 -0.0100 0.0057 0.0004 376 0.1768 0.0497 -0.0520 0.0079 377 0.0264 0.0521 0.0570 0.0014 378 0.0044 0.0378 0.0518 0.0009 379 0.1201 -0.0339 0.0195 0.0035 380 0.0127 0.0114 -0.0362 0.0003 381 0.0288 0.0576 -0.0208 0.0010 382 -0.0175 -0.0316 -0.0286 0.0005 383 -0.1169 -0.1378 -0.0009 0.0071 384 -0.1090 -0.0650 0.1327 0.0073 385 -0.3071 -0.0997 0.0885 0.0244 386 0.0886 0.1749 -0.1230 0.0117 387 0.0162 0.0156 -0.0118 0.0001 388 -0.0013 0.0268 0.0528 0.0008 389 0.0348 0.0001 -0.0265 0.0004 390 -0.1468 -0.0592 0.0394 0.0058 391 -0.0050 -0.1003 -0.1642 0.0081 392 0.0088 0.0837 0.1444 0.0062 393 -0.0598 0.0441 0.0095 0.0012 394 -0.0048 -0.0340 0.0277 0.0004 395 0.0137 0.0081 0.0145 0.0001 396 -0.2286 0.1629 -0.1177 0.0205 397 0.0387 -0.1034 -0.1007 0.0049 398 0.5172 -0.1327 0.0860 0.0649 399 -0.0194 0.0709 0.1183 0.0043 400 0.0409 0.1891 -0.1102 0.0110 401 -0.0304 0.0110 -0.0135 0.0003 402 -0.0021 -0.0370 -0.0580 0.0011 403 -0.0103 -0.0373 -0.0444 0.0008 404 -0.0889 -0.0693 0.0592 0.0036 405 0.0036 0.0121 0.0318 0.0003 406 -0.0057 -0.0207 -0.0216 0.0002 407 0.1823 0.1632 -0.1142 0.0163 408 0.1382 -0.0032 -0.0040 0.0043 409 0.0400 0.0702 -0.0582 0.0022 410 -0.0148 -0.0171 -0.0282 0.0003 411 -0.0084 -0.0913 -0.1002 0.0041 412 -0.0255 -0.1757 0.1289 0.0108 413 0.0377 0.1845 -0.1258 0.0115 414 -0.0069 -0.1527 0.1002 0.0075 415 0.2458 0.1288 -0.0942 0.0194 416 0.0092 0.0758 0.0951 0.0034 417 -0.0659 0.0831 -0.0548 0.0032 418 0.0098 0.0520 0.0809 0.0021 419 0.0152 -0.0752 -0.1053 0.0039 420 -0.2144 0.1022 -0.0812 0.0143 421 -0.2019 -0.0548 0.0384 0.0103 422 -0.0916 -0.0153 0.0173 0.0020 423 0.0027 -0.0868 -0.1210 0.0051 424 0.4375 -0.1998 0.1151 0.0560 425 0.0239 0.0674 0.1265 0.0048 426 0.0477 0.0376 0.1161 0.0039 427 0.0483 -0.0328 0.0208 0.0009 428 0.2042 -0.1528 0.0780 0.0163 429 -0.0220 -0.0205 -0.0554 0.0009 430 -0.2586 0.2202 -0.1458 0.0314 431 -0.0068 0.1188 0.1706 0.0100 432 0.0872 -0.2653 0.1673 0.0244 433 -0.0017 0.0462 0.0764 0.0018 434 -0.2491 0.2533 -0.1636 0.0353 435 0.0299 -0.0418 -0.0074 0.0006 436 -0.3265 0.0814 -0.0483 0.0267 437 -0.0067 -0.0377 -0.0519 0.0010 438 -0.1421 0.0176 -0.0092 0.0048 439 -0.0071 -0.0862 -0.1308 0.0057 440 -0.0847 0.0242 0.0074 0.0018 441 -0.0069 -0.0530 -0.0844 0.0023 442 -0.0475 -0.2565 0.1781 0.0233 443 -0.0023 0.1294 0.1635 0.0102 444 0.1635 -0.1041 0.0858 0.0105 445 -0.0069 0.1080 0.1556 0.0084 446 -0.0006 0.0426 0.0699 0.0016 447 -0.2096 0.2865 -0.2017 0.0391 448 0.0302 -0.0919 -0.0344 0.0025 449 -0.0013 0.0006 -0.0217 0.0001 450 0.0214 -0.0483 -0.1330 0.0048 451 0.0045 0.1772 -0.0681 0.0085 452 0.1186 -0.1083 0.1001 0.0085 453 -0.0236 0.0705 0.0101 0.0013 454 -0.0118 -0.0271 -0.0617 0.0011 455 0.0368 -0.0197 0.0066 0.0004 456 -0.0180 0.1733 -0.1026 0.0097 457 0.0015 0.0718 0.1039 0.0038 458 0.0020 -0.1097 -0.1748 0.0101 459 -0.0677 0.0104 -0.0081 0.0011 460 0.0253 -0.0513 -0.1049 0.0034 461 -0.1150 -0.0954 0.0370 0.0057 462 -0.0103 -0.1008 -0.1586 0.0085 463 -0.2081 0.0969 -0.0507 0.0133 464 0.0229 0.0842 0.1230 0.0055 465 -0.0524 0.1234 -0.0781 0.0058 466 -0.1082 0.0695 -0.0610 0.0049 467 0.0099 0.0511 0.0731 0.0019 468 -0.0086 0.0215 -0.0094 0.0002 469 0.0062 0.0947 0.1474 0.0074 470 -0.0566 -0.0245 0.0245 0.0011 471 0.2549 -0.1267 0.0531 0.0203 472 -0.0442 0.0838 0.0034 0.0022 473 -0.0194 -0.2851 -0.4418 0.0674 474 -0.3309 0.1387 -0.0915 0.0334 475 -0.1129 0.0955 -0.0520 0.0060 476 -0.0123 -0.0258 0.0757 0.0016 477 -0.0121 0.0840 -0.0114 0.0018 478 0.1444 -0.0511 0.0359 0.0061 479 -0.0466 0.0164 0.0005 0.0006 480 0.0149 -0.0408 -0.0580 0.0013 481 0.0044 0.0318 -0.0078 0.0003 482 0.0888 -0.1215 0.0722 0.0069 483 -0.0131 -0.0436 -0.0746 0.0019 484 0.0050 0.0034 0.0102 0.0000 485 0.0926 -0.1312 0.0660 0.0075 486 -0.0331 -0.0191 0.0074 0.0004 487 -0.0190 0.0077 -0.0091 0.0001 488 0.1345 -0.0322 0.0314 0.0050 489 -0.0070 0.0227 0.0260 0.0003 490 -0.0057 -0.1337 -0.2046 0.0149 491 -0.0269 -0.1762 -0.2592 0.0246 492 -0.2394 0.0781 -0.0326 0.0161 493 -0.0342 0.0262 0.1808 0.0086 494 0.0214 0.2001 0.2382 0.0243 495 -0.0141 0.0534 0.0999 0.0033 496 0.1077 0.2631 0.0222 0.0205 497 -0.0178 0.3361 0.5922 0.1168 498 0.2559 0.0985 -0.0330 0.0192 499 0.2202 -0.0354 -0.0123 0.0126 500 0.0331 -0.0442 -0.0981 0.0032 501 0.0710 -0.0759 0.0277 0.0029 502 -0.0162 -0.0128 -0.0386 0.0005 503 -0.3148 -0.1858 0.1308 0.0384 504 0.0088 -0.0650 -0.0987 0.0036 505 0.1356 0.0194 -0.0046 0.0048 506 0.0247 0.1678 0.2567 0.0242 507 0.1702 0.0099 -0.0091 0.0075 508 0.0180 0.1824 0.2909 0.0303 509 -0.0186 0.1046 0.0188 0.0030 510 -0.0118 0.1282 0.1126 0.0075 511 -0.2917 0.4441 -0.3221 0.0995 512 -0.0276 0.0688 0.0293 0.0016 513 -0.2139 -0.0726 0.0657 0.0143 514 -0.3533 0.0060 0.0033 0.0324 515 -0.1628 0.0374 0.3184 0.0338 516 -0.1269 -0.2587 -0.2108 0.0333 517 -0.0268 -0.1399 -0.1274 0.0095 518 0.0601 0.2579 -0.1875 0.0277 519 0.1602 -0.1903 0.1212 0.0202 520 -0.0148 -0.0668 -0.0655 0.0024 521 -0.0425 -0.1538 0.1152 0.0102 522 -0.0968 0.2829 -0.1739 0.0317 523 0.1084 0.0490 -0.0418 0.0042 524 0.0052 0.0353 0.0656 0.0015 525 -0.0054 -0.0678 -0.1208 0.0051 526 -0.0088 -0.1277 -0.1751 0.0126 527 0.0023 0.0053 -0.0557 0.0008 528 -0.0001 0.0503 0.0658 0.0018 529 0.1193 -0.1727 0.1535 0.0182 530 0.1000 -0.1484 -0.0050 0.0086 531 -0.0930 0.0272 -0.0819 0.0043 532 -0.3054 0.1612 -0.1190 0.0360 533 0.0380 -0.0845 -0.0796 0.0040 534 -0.1000 0.0119 -0.0239 0.0029 535 -0.1776 -0.0518 0.0368 0.0097 536 -0.0195 -0.0797 -0.1138 0.0054 537 -0.1851 0.1150 0.1340 0.0179 538 -0.2100 -0.0621 -0.1391 0.0184 539 0.1067 -0.0123 -0.0443 0.0037 540 -0.0601 -0.0210 -0.0374 0.0015 541 0.0191 -0.0185 0.0314 0.0005 542 0.0189 -0.0207 0.0004 0.0002 543 0.0028 -0.1383 -0.1785 0.0141 544 -0.0402 -0.0574 -0.0672 0.0026 545 0.0416 -0.0048 -0.0845 0.0025 546 -0.0141 0.1907 -0.0049 0.0101 547 -0.0162 -0.1447 -0.2665 0.0256 548 0.1357 0.0462 -0.0394 0.0061 549 -0.0114 0.0160 -0.0440 0.0006 550 0.1560 -0.2688 0.1714 0.0350 551 -0.1906 0.1340 -0.0930 0.0176 552 0.1166 0.0870 -0.0761 0.0075 553 0.0028 -0.0037 -0.0090 0.0000 554 0.0067 0.1115 0.1881 0.0134 555 -0.0060 -0.0347 -0.0417 0.0008 556 -0.0091 -0.0824 -0.1210 0.0061 557 0.0122 -0.0131 -0.0173 0.0002 558 -0.0052 -0.0528 -0.0815 0.0027 559 -0.0111 -0.1601 0.1375 0.0126 560 -0.0055 -0.1430 -0.1420 0.0115 561 -0.0141 -0.0730 0.0503 0.0023 562 0.0183 0.0902 -0.0820 0.0043 563 -0.0530 0.1288 -0.0806 0.0074 564 -0.0003 -0.0456 -0.0589 0.0016 565 0.1246 -0.3166 0.2138 0.0461 566 0.0772 0.2470 -0.1663 0.0271 567 -0.1498 0.0972 -0.0599 0.0102 568 0.0041 0.0428 0.0619 0.0016 569 -0.1881 -0.0535 0.0396 0.0115 570 -0.0045 0.0826 0.1106 0.0055 571 -0.0502 0.0605 -0.0288 0.0020 572 -0.0127 -0.1442 -0.2188 0.0199 573 -0.0411 -0.0534 0.0497 0.0020 574 -0.0184 0.0386 0.0377 0.0010 575 -0.1313 0.0941 -0.0666 0.0089 576 0.0307 0.0955 -0.0663 0.0042 577 0.1110 -0.0853 0.0528 0.0066 578 0.1612 -0.2375 0.1533 0.0311 579 -0.0074 -0.0621 -0.1108 0.0048 580 0.0042 0.1115 0.1693 0.0121 581 0.0830 -0.0756 -0.0632 0.0049 582 0.2931 -0.0672 0.0729 0.0283 583 -0.0219 -0.0335 0.0182 0.0006 584 -0.0018 0.0173 0.0260 0.0003 585 -0.2813 0.2605 -0.1696 0.0525 586 0.0211 0.0644 -0.0430 0.0019 587 0.0953 -0.0849 0.0558 0.0058 588 -0.1127 -0.0406 0.0254 0.0045 589 0.0006 -0.0326 -0.0614 0.0015 590 -0.0029 0.0358 0.0525 0.0012 591 0.0329 -0.1664 0.1088 0.0122 592 -0.0154 -0.0838 -0.1004 0.0052 593 0.0311 0.0175 -0.0690 0.0018 594 -0.0132 -0.2353 -0.3669 0.0574 595 0.0883 -0.0558 0.0397 0.0038 596 0.0697 -0.1036 0.0533 0.0056 597 0.0141 0.0803 0.1392 0.0079 598 0.0354 -0.1051 0.0682 0.0051 599 0.2189 -0.2443 0.1333 0.0381 600 -0.0147 -0.0379 -0.0876 0.0028 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0003 -0.0012 -0.0014 0.0000 2 0.0486 0.0362 -0.0258 0.0386 3 -0.0732 -0.0805 0.0570 0.1116 4 0.0589 -0.1445 0.0965 0.2077 5 -0.0054 0.0176 -0.0072 0.0024 6 0.0101 0.0510 -0.0348 0.0220 7 -0.0241 0.0368 -0.0243 0.0134 8 0.0001 -0.0110 -0.0151 0.0018 9 -0.0067 -0.0029 0.0028 0.0003 10 -0.0001 -0.0083 -0.0123 0.0011 11 0.0217 -0.0028 0.0349 0.0088 12 -0.0289 0.0347 0.0025 0.0106 13 0.0000 -0.0030 -0.0078 0.0004 14 -0.0047 -0.0466 0.0316 0.0162 15 0.0065 0.0416 -0.0267 0.0125 16 -0.0001 -0.0024 -0.0022 0.0001 17 -0.0011 -0.0082 -0.0169 0.0018 18 -0.0401 -0.0320 0.0232 0.0157 19 -0.0003 -0.0178 -0.0261 0.0049 20 0.0109 -0.0245 0.0170 0.0049 21 -0.0177 -0.0378 0.0261 0.0117 22 -0.0030 -0.0078 0.0018 0.0004 23 -0.0131 -0.0328 0.0230 0.0084 24 0.0090 -0.0360 0.0246 0.0093 25 -0.0112 -0.0473 0.0326 0.0161 26 0.0002 0.0025 0.0065 0.0002 27 0.0002 0.0057 0.0082 0.0005 28 0.0049 0.0014 -0.0007 0.0001 29 -0.0403 -0.0302 0.0205 0.0135 30 -0.0029 -0.0042 -0.0018 0.0001 31 0.0286 0.0791 -0.0540 0.0446 32 0.0023 -0.0070 -0.0203 0.0021 33 -0.0529 -0.0508 0.0333 0.0288 34 -0.0010 0.0068 0.0141 0.0011 35 -0.0096 0.1213 -0.0797 0.0928 36 0.0106 -0.0440 0.0294 0.0127 37 -0.0024 -0.0036 -0.0147 0.0010 38 -0.0014 0.0012 0.0016 0.0000 39 -0.0253 -0.0073 0.0055 0.0031 40 -0.0034 0.0165 0.0270 0.0043 41 -0.0010 0.0088 0.0135 0.0011 42 0.1467 0.0079 -0.0080 0.0918 43 -0.0469 -0.0599 0.0409 0.0315 44 0.0103 0.0082 -0.0037 0.0008 45 0.0003 -0.0093 -0.0319 0.0046 46 -0.0096 -0.0839 0.0525 0.0414 47 -0.0013 0.0065 0.0129 0.0009 48 -0.0219 0.0141 -0.0107 0.0033 49 -0.0202 -0.0176 0.0127 0.0036 50 -0.0078 0.0091 0.0017 0.0006 51 0.1479 -0.0764 0.0481 0.1232 52 -0.0002 -0.0174 0.0043 0.0013 53 0.0021 -0.0725 0.0565 0.0345 54 0.0029 0.0184 0.0171 0.0026 55 -0.0008 -0.0195 -0.0315 0.0055 56 0.0331 0.0542 -0.0338 0.0208 57 -0.0008 0.0215 0.0365 0.0072 58 0.0020 0.0084 0.0205 0.0020 59 -0.0097 -0.0375 0.0490 0.0154 60 0.0042 0.0532 0.0550 0.0232 61 -0.0113 0.0307 -0.0079 0.0045 62 -0.0020 -0.0628 -0.0937 0.0501 63 0.0245 -0.0493 0.0326 0.0160 64 0.0023 0.0275 0.0444 0.0106 65 -0.0274 -0.0950 0.0639 0.0538 66 0.0274 0.0060 -0.0053 0.0031 67 0.0738 0.0013 -0.0050 0.0210 68 0.0254 -0.0248 0.0174 0.0060 69 -0.0114 0.0182 -0.0076 0.0020 70 -0.0019 0.0730 -0.0525 0.0310 71 0.0025 0.0467 0.0662 0.0250 72 0.0119 -0.0152 0.0117 0.0019 73 -0.0040 -0.0508 -0.0671 0.0268 74 0.0362 0.1014 -0.0692 0.0612 75 -0.0912 -0.0593 0.0435 0.0510 76 0.0018 -0.0035 -0.0090 0.0004 77 -0.0054 0.0828 -0.0546 0.0364 78 0.0064 -0.0197 -0.0223 0.0034 79 0.0504 -0.0261 0.0254 0.0142 80 -0.0073 0.0246 0.0258 0.0049 81 0.0510 -0.0494 0.0360 0.0230 82 0.0239 -0.0404 0.0240 0.0101 83 0.0002 -0.0021 -0.0005 0.0000 84 0.0017 -0.1030 -0.1535 0.1224 85 0.0635 0.0012 0.0162 0.0154 86 0.0179 0.0435 0.0475 0.0159 87 -0.0868 -0.0398 0.0395 0.0380 88 0.0190 0.0184 -0.0280 0.0053 89 0.0000 -0.0239 -0.0393 0.0075 90 -0.0033 -0.0128 -0.0196 0.0020 91 -0.0028 -0.0083 -0.0092 0.0006 92 -0.1005 -0.0968 0.0749 0.0878 93 0.0002 0.0511 0.0755 0.0290 94 -0.0206 0.0575 -0.0341 0.0170 95 -0.0031 0.0188 0.0267 0.0037 96 0.0059 0.0944 0.1369 0.0954 97 -0.0178 0.0130 -0.0032 0.0017 98 0.0612 0.1620 -0.1071 0.1410 99 -0.1467 0.0199 -0.0122 0.0746 100 0.0018 0.0848 0.1260 0.0778 101 -0.1037 0.0094 -0.0062 0.0365 102 -0.0544 -0.0806 0.0613 0.0440 103 -0.0041 0.0099 0.0024 0.0004 104 0.0767 -0.0694 0.0423 0.0414 105 0.0003 -0.0623 -0.0945 0.0422 106 0.0403 -0.0287 0.0233 0.0098 107 -0.0168 -0.0028 0.0389 0.0059 108 -0.1061 -0.1241 0.0741 0.1048 109 -0.0194 -0.0427 0.0352 0.0111 110 0.0278 0.0491 -0.0428 0.0161 111 0.0074 -0.0548 -0.0738 0.0272 112 -0.1142 0.0217 -0.0183 0.0441 113 -0.0577 0.0209 -0.0247 0.0139 114 0.1628 0.0384 -0.0148 0.0893 115 -0.0143 0.0686 0.1030 0.0490 116 0.0009 0.0277 0.0427 0.0081 117 0.0471 0.0197 -0.0126 0.0086 118 -0.0983 0.0313 -0.0181 0.0340 119 0.0005 0.0266 0.0384 0.0067 120 0.2584 -0.0202 0.0065 0.2065 121 -0.0086 -0.0492 0.0325 0.0108 122 -0.0260 0.0324 -0.0202 0.0065 123 0.0019 0.0262 0.0464 0.0086 124 -0.0442 -0.0618 0.0424 0.0228 125 -0.0027 0.0039 0.0099 0.0004 126 -0.0008 -0.0192 -0.0240 0.0028 127 0.0032 -0.0031 -0.0059 0.0002 128 -0.0341 0.0388 -0.0233 0.0096 129 -0.1559 -0.0519 0.0399 0.0849 130 0.0538 -0.0428 0.0269 0.0161 131 0.0013 0.0041 -0.0046 0.0001 132 0.0049 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-0.0549 0.0751 -0.0473 0.0184 520 0.0069 0.0409 0.0569 0.0083 521 0.0030 0.0416 -0.0337 0.0048 522 0.0511 -0.1044 0.0635 0.0294 523 -0.0552 0.0140 -0.0035 0.0055 524 -0.0019 -0.0164 -0.0323 0.0022 525 0.0010 0.0134 0.0308 0.0019 526 0.0121 0.0502 0.0455 0.0079 527 -0.0376 -0.0419 0.0448 0.0086 528 0.0054 -0.0203 -0.0298 0.0022 529 -0.0747 0.0865 -0.0757 0.0311 530 -0.0437 0.0664 0.0083 0.0106 531 0.0339 -0.0010 0.0340 0.0038 532 0.1571 -0.0855 0.0621 0.0590 533 -0.0169 0.0390 0.0424 0.0059 534 0.0359 0.0159 -0.0020 0.0025 535 0.0865 0.0307 -0.0192 0.0143 536 0.0092 0.0222 0.0314 0.0025 537 0.1024 -0.0713 -0.0626 0.0317 538 0.1160 0.0202 0.0791 0.0327 539 -0.0485 0.0132 0.0221 0.0049 540 0.0305 0.0152 0.0285 0.0032 541 -0.0345 -0.0161 0.0202 0.0030 542 -0.0234 -0.0160 -0.0078 0.0014 543 -0.0043 0.0485 0.0628 0.0102 544 0.0253 0.0046 0.0196 0.0017 545 -0.0297 0.0074 0.0221 0.0023 546 0.0241 -0.0658 -0.0210 0.0086 547 0.0145 0.0899 0.1440 0.0466 548 -0.0538 0.0049 0.0000 0.0047 549 0.0043 0.0021 0.0249 0.0010 550 -0.0592 0.0980 -0.0636 0.0275 551 0.1111 -0.0550 0.0353 0.0264 552 -0.0684 -0.0685 0.0527 0.0193 553 -0.0009 0.0210 0.0335 0.0025 554 0.0007 -0.0356 -0.0600 0.0077 555 -0.0015 -0.0055 -0.0136 0.0003 556 0.0007 0.0662 0.0978 0.0220 557 0.0258 0.0078 0.0117 0.0014 558 0.0003 0.0375 0.0573 0.0074 559 0.0360 0.0614 -0.0589 0.0134 560 0.0097 0.0710 0.0731 0.0164 561 0.0581 0.0574 -0.0407 0.0131 562 -0.0075 -0.0427 0.0389 0.0053 563 0.0342 -0.0560 0.0342 0.0085 564 0.0003 0.0211 0.0281 0.0019 565 -0.0335 0.1052 -0.0713 0.0269 566 -0.0453 -0.1020 0.0694 0.0268 567 0.0698 -0.0203 0.0110 0.0084 568 -0.0019 -0.0140 -0.0189 0.0009 569 0.1021 0.0373 -0.0288 0.0195 570 0.0055 -0.0138 -0.0164 0.0008 571 0.0348 -0.0270 0.0047 0.0030 572 0.0077 0.0910 0.1371 0.0416 573 -0.0086 0.0359 -0.0288 0.0033 574 0.0067 -0.0212 -0.0236 0.0016 575 0.0478 -0.0353 0.0266 0.0065 576 -0.0125 -0.0506 0.0347 0.0059 577 -0.0370 -0.0005 0.0019 0.0021 578 -0.0903 0.1349 -0.0882 0.0516 579 0.0036 0.0226 0.0422 0.0035 580 -0.0029 -0.0658 -0.0996 0.0215 581 -0.0370 0.0350 0.0374 0.0060 582 -0.1305 0.0170 -0.0262 0.0271 583 0.0113 0.0168 -0.0082 0.0007 584 0.0016 0.0070 0.0106 0.0002 585 0.1253 -0.1079 0.0706 0.0481 586 -0.0452 -0.0330 0.0225 0.0054 587 -0.0807 0.0544 -0.0372 0.0161 588 0.0884 0.0196 -0.0135 0.0124 589 -0.0012 -0.0024 0.0036 0.0000 590 0.0015 -0.0341 -0.0502 0.0055 591 -0.0339 0.0687 -0.0446 0.0116 592 0.0006 0.0493 0.0629 0.0094 593 0.0046 -0.0028 0.0371 0.0021 594 0.0074 0.1319 0.2017 0.0857 595 -0.0504 0.0093 -0.0099 0.0040 596 -0.0213 0.0330 -0.0089 0.0024 597 -0.0070 -0.0789 -0.1280 0.0332 598 -0.0006 0.0517 -0.0338 0.0056 599 -0.1105 0.1383 -0.0701 0.0530 600 0.0079 0.0393 0.0746 0.0105 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.2229 -0.8507 0.5698 2 -0.0319 -0.0085 -0.1147 3 0.0743 -0.4479 -0.5415 4 0.0803 0.8391 1.1643 5 -1.2019 -0.2003 -0.0056 6 -0.0695 -0.2838 -0.4327 7 -0.0489 -0.2115 -0.2687 8 -0.0054 -0.0615 0.0472 9 0.0165 0.0837 0.1364 10 0.3686 -0.3880 0.2454 11 0.1431 0.4079 0.2898 12 0.0379 -0.2849 -0.5736 13 -0.1361 -0.0060 -0.0066 14 0.0595 0.0650 0.1228 15 -0.0580 0.0445 -0.0030 16 0.1098 -0.0085 0.0055 17 0.2297 -0.4995 0.3319 18 0.0326 0.0587 0.1269 19 0.1408 -0.1916 0.1280 20 0.0311 0.1602 0.2085 21 0.0634 0.1494 0.2737 22 -0.0967 0.0939 -0.0018 23 0.0444 0.0640 0.1108 24 0.0313 -0.0339 -0.0745 25 0.0598 0.2219 0.3375 26 0.0371 0.0121 -0.0081 27 -0.1185 -0.0089 0.0068 28 -0.0076 -0.0555 -0.0883 29 0.0513 0.3118 0.5590 30 0.0611 0.0294 0.0352 31 -0.0970 -0.1371 -0.2531 32 0.0044 -0.0388 -0.0006 33 0.0603 -0.0828 -0.0118 34 -0.1771 0.2489 -0.1538 35 -0.1768 -0.7958 -1.1784 36 0.0689 0.4861 0.6968 37 0.0687 -0.2402 0.0819 38 0.0943 -0.0271 -0.0083 39 -0.0019 -0.1017 -0.1175 40 -0.1679 0.3863 -0.2742 41 -0.3162 0.1020 -0.0643 42 -0.0122 0.5442 0.5001 43 0.1228 0.1472 0.3832 44 0.3663 -0.2896 0.1425 45 0.2730 -0.6993 0.3625 46 0.1588 0.4030 0.7670 47 0.2193 0.0087 -0.0062 48 -0.0212 -0.2670 -0.3193 49 0.0234 0.0509 0.1032 50 -0.0398 0.0594 -0.1319 51 0.1125 0.7718 0.8929 52 0.0729 -0.1115 0.2007 53 0.0540 0.4380 0.4697 54 -0.0858 0.2639 -0.2279 55 0.5636 -0.4554 0.2389 56 -0.1238 -0.3932 -0.7095 57 -0.1024 0.2476 -0.1255 58 -0.0506 -0.0415 0.0197 59 -0.1057 0.0840 -0.1907 60 -0.5982 0.5678 -0.3144 61 -0.1253 -0.0117 -0.1727 62 0.9179 -0.8672 0.5572 63 0.0768 0.4722 0.6545 64 -0.6992 0.4161 -0.2532 65 0.1403 0.3101 0.5220 66 -0.0226 -0.1743 -0.3271 67 0.0058 0.1169 0.0586 68 0.0110 0.2462 0.1806 69 -0.0668 0.0307 -0.2029 70 -0.0865 -0.3816 -0.5291 71 -0.4069 0.4032 -0.2793 72 0.0167 0.2839 0.3742 73 0.1817 -0.2705 0.2172 74 -0.1571 -0.4384 -0.7497 75 0.0576 0.0855 0.2491 76 0.1209 -0.0621 0.0235 77 -0.1270 -0.5319 -0.7950 78 0.3268 -0.1350 0.2046 79 0.0114 0.5234 0.6327 80 -0.0112 -0.0668 -0.0948 81 0.0594 0.4984 0.5929 82 0.0678 0.4357 0.6409 83 0.0071 0.1072 -0.0241 84 0.6415 -1.2042 0.7381 85 -0.0443 0.1134 -0.1563 86 -0.4217 0.5899 -0.3004 87 -0.0092 -0.2160 -0.3072 88 0.0370 0.0568 0.2537 89 0.0899 -0.1745 0.1461 90 0.3147 -0.2269 0.1317 91 0.0728 0.0406 -0.0039 92 0.1142 0.3660 0.6346 93 -0.2241 0.6558 -0.4400 94 -0.0943 -0.6507 -0.9666 95 -0.5024 0.3146 -0.2391 96 -0.5200 0.9928 -0.6483 97 -0.0329 -0.1113 -0.1916 98 -0.2314 -0.6275 -1.0903 99 -0.0260 -0.4771 -0.4143 100 -0.6225 1.0788 -0.7198 101 -0.0246 -0.6383 -0.7256 102 0.0985 0.3764 0.5910 103 0.0197 -0.1336 0.0168 104 0.1105 0.5758 0.7765 105 0.3964 -0.7068 0.4739 106 0.0364 0.5099 0.6270 107 0.1410 0.3372 -0.0670 108 0.1611 0.2483 0.7318 109 0.0442 0.1060 0.1179 110 -0.0365 -0.3941 -0.5111 111 0.4554 -0.6216 0.5263 112 -0.0223 -0.6594 -0.6976 113 0.0194 -0.2417 -0.1132 114 -0.0855 0.7366 0.6273 115 -0.7181 0.6955 -0.5802 116 -0.2645 0.2806 -0.1649 117 -0.0399 -0.2200 -0.4264 118 -0.0526 -0.4377 -0.4828 119 -0.2675 0.1988 -0.1362 120 0.0534 1.0388 1.0936 121 0.0694 0.1588 0.2603 122 -0.0496 -0.2796 -0.3795 123 -0.1184 0.4557 -0.2582 124 0.0795 0.1792 0.3480 125 0.0368 0.0491 -0.0302 126 0.0637 -0.1967 0.1638 127 0.0367 0.0624 -0.0271 128 -0.0668 -0.4096 -0.5699 129 0.0617 -0.1330 0.0677 130 0.0746 0.5582 0.7333 131 -0.0911 -0.0770 0.0011 132 -0.1481 0.0904 -0.0223 133 0.1692 -0.0588 0.1710 134 -0.2105 -1.3528 -1.8031 135 -0.0927 -0.2034 -0.4451 136 0.1557 0.1085 0.0112 137 -0.0304 -0.0273 -0.1082 138 0.0433 -0.1285 0.0661 139 -0.0619 -0.1859 0.0886 140 -0.1951 -0.3312 -0.6030 141 -0.2148 0.3527 0.1750 142 0.4207 -0.2949 0.2100 143 0.0394 0.2637 0.3708 144 0.0467 0.1180 0.1932 145 -0.0738 -0.5092 -0.6334 146 0.0294 0.0546 0.1139 147 0.0338 0.3459 0.4043 148 0.2620 -0.3165 0.3330 149 -0.1241 -0.2086 0.0939 150 -0.0216 -0.0656 -0.1095 151 0.0144 -0.3938 -0.3889 152 0.0725 -0.1085 0.1980 153 -0.3351 0.8343 -0.5309 154 -0.0328 -0.1586 -0.2919 155 0.0382 0.2162 -0.1457 156 0.0998 -0.1172 0.0955 157 0.0087 -0.1174 -0.0894 158 -0.0896 0.0912 -0.0583 159 -0.0690 -0.2050 -0.3962 160 -0.0281 0.2371 0.1083 161 0.1621 -0.2022 0.1509 162 -0.1585 0.1630 -0.0722 163 -0.0432 -0.0513 -0.1378 164 0.0228 -0.2789 -0.1942 165 -0.0117 -0.0376 0.0007 166 -0.0291 -0.0579 0.0501 167 -0.1053 -0.2266 -0.2880 168 0.0185 0.0869 0.1024 169 0.0513 -0.1431 0.2722 170 -0.0887 0.0931 -0.0478 171 0.1835 0.1075 -0.0420 172 -0.0542 0.0975 0.1741 173 0.1026 0.3028 0.4257 174 0.0675 0.1231 -0.1128 175 0.0639 -0.4966 -0.5264 176 0.2917 0.0776 0.4664 177 -0.0362 -0.3181 -0.3249 178 0.0325 0.0483 -0.1532 179 0.0414 0.0570 0.0359 180 0.0014 -0.0548 0.0455 181 0.1722 -0.1172 0.0830 182 0.0041 0.0020 0.0504 183 -0.0702 0.2487 -0.1903 184 -0.0069 -0.2260 -0.2114 185 -0.0560 0.0974 -0.0637 186 0.0103 -0.0854 -0.0078 187 0.0113 -0.4485 0.2681 188 -0.0200 0.2526 0.2085 189 -0.0235 0.0562 -0.0101 190 -0.0433 -0.2106 -0.3162 191 0.0580 0.2210 -0.1374 192 -0.0714 -0.2839 -0.3396 193 -0.0547 0.1862 0.1159 194 -0.2012 0.0380 -0.0639 195 0.1876 0.0780 -0.0507 196 0.3278 -0.1291 0.0794 197 -0.0150 0.1180 -0.0298 198 0.0334 0.1387 -0.1093 199 -0.1928 0.6000 -0.4077 200 0.0402 0.4936 0.5794 201 -0.0678 -0.0787 0.0495 202 0.0492 1.0069 1.2090 203 0.0601 0.1689 0.2288 204 0.7392 -0.7588 0.6106 205 0.0235 -0.0467 0.0248 206 0.0258 0.3992 0.4716 207 -0.0184 0.0612 -0.0571 208 -0.0645 -0.4981 -0.5973 209 0.0447 0.0255 0.0846 210 -0.1738 -0.0431 -0.0439 211 -0.0223 -0.1398 -0.2231 212 0.0670 -0.0884 0.0320 213 -0.0190 -0.2793 -0.3513 214 0.0500 0.0252 0.1432 215 -0.2744 0.3303 0.0690 216 -0.9107 0.6254 -0.5039 217 -0.0048 -0.0501 -0.1503 218 -0.0440 -0.5359 -0.5691 219 0.4775 -0.7816 0.6067 220 0.0036 0.2526 0.2423 221 -0.0501 0.1430 -0.0152 222 -0.0408 -0.0863 -0.0775 223 -0.0502 0.1974 -0.1966 224 0.1117 0.3371 0.6042 225 0.0398 0.3392 0.0656 226 -0.1173 -0.0323 -0.0347 227 -0.2819 -0.0657 -0.4783 228 0.1350 -0.5322 -0.3681 229 -0.0830 -0.1135 -0.2821 230 -0.5568 0.5850 -0.3866 231 -0.0461 -0.2386 -0.3073 232 -0.0288 -0.0536 0.1577 233 0.0828 0.4367 0.5125 234 -0.0591 0.2296 0.1967 235 0.2011 -0.1677 0.1304 236 0.2178 -0.1825 0.1484 237 -0.0574 -0.2139 -0.2664 238 0.0476 0.4251 0.5449 239 0.0140 -0.0178 -0.0397 240 -0.0168 0.3403 0.3056 241 -0.2965 0.2156 -0.2182 242 -0.1641 0.2230 0.0041 243 -0.3383 0.4048 -0.2669 244 -0.4503 0.8276 -0.5575 245 0.0114 0.2110 0.2932 246 0.0057 0.3172 0.2960 247 0.2369 -0.0184 0.0142 248 -0.0120 0.0550 -0.0187 249 -0.0023 -0.0091 -0.0089 250 0.0363 -0.0895 0.0592 251 0.3609 -0.2745 0.1936 252 0.0729 -0.1121 0.1154 253 0.0166 -0.3688 -0.3725 254 0.0766 -0.1500 0.1143 255 -0.0124 -0.1262 -0.1344 256 0.0078 0.1517 0.1651 257 0.1636 -0.1366 0.0990 258 0.3921 -0.2226 0.1325 259 -0.0068 0.0269 -0.0768 260 -0.0207 -0.0243 0.0061 261 -0.0024 0.0453 -0.0319 262 0.1016 0.0212 -0.0225 263 -0.5975 -0.3988 0.2541 264 -0.0520 0.1645 0.2081 265 -0.0178 -0.2802 -0.3189 266 -0.0460 -0.0603 -0.0177 267 -0.0040 0.2285 0.2427 268 -0.3012 -0.0575 -0.3337 269 1.7064 -1.0918 0.6042 270 -0.1047 0.0651 -0.0798 271 0.2863 0.0821 -0.0548 272 -0.0067 -0.0204 -0.0556 273 0.4426 -0.3401 0.2339 274 0.0026 -0.0029 0.0087 275 0.0041 0.0686 -0.0774 276 -0.7601 0.5780 -0.3371 277 0.0464 -0.1516 -0.3203 278 0.1613 0.1871 0.1137 279 -0.0060 0.1466 0.1789 280 0.6945 -0.6040 0.3178 281 -0.1005 -0.3900 -0.6021 282 0.0184 0.1773 0.1751 283 -0.0508 -0.1389 -0.3021 284 -0.1052 0.2932 0.1006 285 0.0019 -0.3738 -0.4386 286 -0.0249 -0.1822 -0.2925 287 -0.0274 0.0532 0.1252 288 -0.1120 -0.2908 -0.4257 289 -0.1409 0.1309 -0.1629 290 -0.5029 0.5399 -0.3694 291 0.0379 -0.2175 -0.1102 292 0.0317 0.0682 0.0685 293 -0.0650 -0.3160 -0.4285 294 -0.1287 0.1845 -0.1311 295 -0.0656 -0.2842 -0.4030 296 -0.0465 -0.3234 -0.3701 297 0.2442 0.1503 0.3804 298 0.1400 -0.3849 -0.2462 299 0.0395 0.0522 0.0982 300 -0.2598 0.2420 -0.1627 301 -0.0045 -0.1580 -0.1294 302 -0.0528 0.1375 -0.0525 303 0.0365 -0.1162 0.0910 304 -0.6681 0.6307 -0.4168 305 -0.1023 -0.3906 -0.5347 306 -0.0563 -0.2134 -0.3557 307 0.0773 0.4909 0.6155 308 0.1172 0.0056 0.0302 309 0.1186 0.0320 -0.0418 310 0.0056 0.0880 0.0853 311 0.2171 -0.1731 0.0599 312 0.0128 0.0516 -0.0400 313 -0.0157 -0.0793 -0.0156 314 0.1451 0.0487 0.0303 315 0.2304 -0.1017 0.0392 316 -0.0726 -0.1001 -0.1803 317 -0.0389 -0.2484 -0.3607 318 -0.0797 -0.0084 0.0202 319 0.1066 0.0086 0.0615 320 0.0639 0.0110 0.2071 321 -0.0038 -0.1176 -0.2204 322 -0.0640 0.1365 -0.2248 323 -0.0735 0.3367 -0.1045 324 0.1084 0.0700 -0.0303 325 0.2382 -0.3480 0.2042 326 -0.1074 0.0198 0.0022 327 0.0178 0.1767 0.1993 328 -0.0805 -0.5225 -0.7181 329 -0.0505 -0.2535 -0.3092 330 -0.0579 0.1368 0.0131 331 0.0888 -0.1883 0.1445 332 -0.0229 0.1026 0.0634 333 0.1956 -0.1857 0.0737 334 0.0142 -0.0618 -0.0074 335 0.1682 -0.3006 0.1800 336 0.0882 0.3629 0.5794 337 -0.3023 -0.1883 -0.5546 338 -0.1900 0.5435 0.3366 339 -0.0516 -0.1958 -0.2317 340 0.0598 -0.1504 0.0291 341 0.0959 -0.1706 0.1736 342 0.0344 -0.0910 -0.0185 343 0.2891 -0.5062 0.3693 344 -0.0485 0.2099 0.0276 345 -0.0322 -0.0264 -0.1223 346 0.0241 -0.0977 -0.0012 347 0.0178 0.0018 0.0083 348 0.0844 0.3491 0.5241 349 -0.3254 0.4439 -0.2509 350 0.5182 -0.3720 0.2141 351 -0.0731 -0.0120 -0.0935 352 0.1888 -0.2831 0.1830 353 0.0025 -0.0234 0.0400 354 0.0105 -0.0978 -0.0727 355 -0.0429 -0.2281 -0.2656 356 0.0687 -0.1436 0.0818 357 -0.1483 -0.1690 0.1540 358 -0.0029 0.0248 0.0409 359 0.0579 0.3594 0.4734 360 0.0780 0.1800 0.4046 361 -0.1045 0.0865 -0.0522 362 -0.1149 -0.3409 -0.5694 363 0.4949 -0.3205 0.2186 364 0.0836 0.2755 0.4308 365 -0.3587 0.2101 -0.1299 366 0.0723 0.0723 0.1890 367 0.0649 -0.1315 0.0656 368 0.4176 -0.7083 0.4999 369 -0.0958 -0.4754 -0.6964 370 -0.0539 -0.0554 -0.1864 371 0.0994 0.3565 0.5713 372 0.0075 0.0787 0.1106 373 -0.0581 0.0757 -0.0429 374 -0.0301 0.0126 0.0324 375 -0.0416 -0.2217 -0.2878 376 0.0260 -0.0125 0.1294 377 0.0066 0.0221 0.0161 378 0.0412 -0.0739 0.0548 379 -0.0095 -0.2213 -0.2611 380 -0.1433 0.2020 -0.0831 381 0.1172 -0.0522 0.1266 382 -0.1231 0.1842 -0.1194 383 0.0089 0.1895 -0.1458 384 -0.0709 -0.1204 0.0143 385 -0.0267 0.3426 0.2960 386 0.1062 0.2886 0.4580 387 -0.0044 0.0368 0.0498 388 0.2443 -0.2931 0.1677 389 -0.1184 0.0513 -0.0644 390 -0.0841 0.0865 -0.0052 391 -0.2341 0.4207 -0.2247 392 0.2717 -0.5344 0.2739 393 0.0573 0.1166 0.2734 394 -0.0280 -0.1072 -0.1469 395 0.0754 -0.1850 0.0747 396 0.1163 0.8174 1.0179 397 -0.2313 0.3115 -0.4399 398 -0.0775 -1.0871 -1.2062 399 0.2613 -0.3450 0.1843 400 0.1367 0.6283 1.0544 401 0.0115 0.1015 0.1420 402 -0.3894 0.2188 -0.1709 403 -0.2218 0.3007 -0.2123 404 -0.1063 -0.1649 -0.3141 405 -0.0551 -0.0920 0.0026 406 0.4007 -0.0829 0.0057 407 0.0494 0.0598 0.2368 408 -0.0487 -0.3401 -0.4396 409 0.0253 -0.0703 -0.0421 410 0.0080 -0.1022 -0.2439 411 0.0231 0.1140 -0.0429 412 -0.0899 -0.3194 -0.4892 413 0.0713 0.2078 0.3763 414 -0.1247 -0.5755 -0.8689 415 0.0516 -0.0235 0.2034 416 0.1541 -0.2500 0.1832 417 -0.0176 0.1651 0.1518 418 0.0559 0.1041 -0.0950 419 -0.1519 0.4755 -0.3440 420 0.0439 0.4085 0.4549 421 -0.0274 0.1400 0.0805 422 -0.0088 0.3879 0.5498 423 -0.2833 0.3303 -0.2446 424 -0.1082 -0.9661 -1.1306 425 0.4333 -0.4027 0.1363 426 0.2483 -0.2478 -0.0501 427 0.0955 -0.1141 -0.1446 428 -0.1722 -0.4896 -0.6497 429 -0.5550 0.1972 -0.0550 430 0.1381 0.7890 0.9439 431 0.3553 -0.6431 0.4395 432 -0.1643 -0.8071 -1.1602 433 0.1527 -0.2623 0.1677 434 0.1055 0.8457 1.0886 435 -0.5229 -0.0849 -0.1011 436 0.0236 0.5523 0.5935 437 -0.4953 0.1815 -0.1178 438 -0.0022 0.0007 -0.1030 439 -0.1994 0.4884 -0.3362 440 0.0265 -0.1693 -0.1543 441 -0.1976 0.2055 -0.1531 442 -0.1417 -0.6283 -0.9388 443 0.2686 -0.6695 0.5275 444 -0.0297 -0.4129 -0.4053 445 0.3894 -0.5507 0.3676 446 0.0683 -0.0446 0.0109 447 0.1039 1.1163 1.4117 448 -0.6063 0.0779 -0.3846 449 0.1094 0.0669 0.0044 450 -0.5947 0.3785 -0.3988 451 0.1725 -0.0827 0.1926 452 0.0868 -0.6969 -0.7863 453 0.6308 -0.0512 0.3240 454 -0.4874 0.3322 -0.1075 455 -0.0226 -0.0196 -0.0864 456 0.1242 0.2913 0.5121 457 0.2877 -0.3824 0.2785 458 -0.7298 0.8490 -0.5393 459 -0.0322 0.0432 -0.0285 460 -0.4280 0.5019 -0.3005 461 -0.1747 0.0038 -0.2371 462 -0.0978 1.0170 -0.6410 463 0.0921 0.6424 0.8391 464 1.2358 -0.5425 0.2761 465 0.0615 0.4564 0.6600 466 0.0461 0.4635 0.5232 467 -0.0527 -0.1595 0.0938 468 -0.0266 -0.0256 -0.0568 469 0.0474 -0.2571 0.1797 470 -0.0296 -0.1994 -0.2567 471 -0.1087 -0.6506 -0.8808 472 0.1321 0.2411 0.5945 473 -0.8566 1.4849 -0.8814 474 0.1197 0.9565 1.1400 475 0.1147 0.6799 0.9056 476 0.0132 -0.2221 0.0806 477 0.0615 -0.0840 0.2297 478 -0.1282 -0.7256 -0.6743 479 -0.0143 -0.1938 0.4878 480 -0.1592 0.1991 -0.2407 481 -0.0113 -0.0562 -0.0531 482 -0.1488 -0.6274 -0.8882 483 -0.7403 0.2727 -0.0319 484 -0.4622 -0.0112 -0.0367 485 -0.0802 -0.2652 -0.4012 486 -0.0190 0.1215 0.1076 487 0.2522 0.0506 0.0445 488 0.0465 -0.3225 -0.2438 489 -0.3693 -0.0750 0.0890 490 -0.7231 0.4699 -0.3085 491 -0.7437 1.1722 -0.7166 492 0.0713 0.4773 0.5895 493 0.3532 -0.5843 0.3265 494 0.6572 -0.9839 0.6550 495 -0.3911 0.0476 -0.0182 496 0.4631 -0.1340 0.8448 497 1.5146 -1.8220 1.0045 498 0.0943 -0.2691 -0.0595 499 -0.0764 -0.2915 -0.4101 500 -0.2150 0.2426 -0.1770 501 -0.0284 0.0043 -0.1222 502 -0.0962 0.1288 -0.0755 503 -0.0960 -0.1307 -0.3566 504 -0.3302 0.2686 -0.1724 505 0.0000 -0.0681 -0.0316 506 0.3395 -0.5167 0.2725 507 0.0131 -0.2874 -0.2044 508 0.6765 -1.0049 0.5557 509 0.1972 0.0689 0.5054 510 0.2534 -0.2368 0.4139 511 0.2148 1.7029 2.2169 512 0.1798 0.0570 0.1951 513 -0.0404 -0.1653 -0.3684 514 0.0221 0.5745 0.6120 515 0.3590 -0.6976 0.7103 516 -0.4747 1.1525 -0.5553 517 -0.2413 0.5742 -0.4125 518 0.1041 0.6495 0.9227 519 -0.1431 -0.8177 -1.1258 520 0.2343 0.3651 -0.3303 521 -0.0983 -0.4373 -0.5937 522 0.1462 0.7530 1.1163 523 0.0091 0.0478 0.1218 524 0.0264 -0.4939 0.2822 525 0.0838 0.3675 -0.2032 526 -0.3815 0.5715 -0.4197 527 -0.0044 0.1694 0.0738 528 0.3870 -0.2907 0.2088 529 -0.0319 -0.7447 -0.6678 530 -0.2941 0.0477 -0.6805 531 -0.1178 0.4797 0.0911 532 0.0786 1.0203 1.1269 533 -0.5490 0.3224 -0.3771 534 -0.0846 0.1367 0.0108 535 -0.0795 0.2546 0.1912 536 -0.0374 0.3356 -0.1587 537 0.8930 0.0809 1.0919 538 -0.7320 1.1249 0.4428 539 -0.1958 0.2029 0.0671 540 -0.1556 0.2809 -0.0927 541 -0.1090 -0.0018 -0.0574 542 0.1907 -0.2396 0.0276 543 -0.3260 0.6295 -0.5491 544 0.1427 0.3916 0.1316 545 0.0173 -0.0084 -0.3513 546 0.4804 -0.1434 0.5683 547 -1.4460 1.2559 -0.7027 548 -0.0320 -0.3259 -0.4229 549 -0.2422 0.1797 0.0852 550 -0.1606 -0.9894 -1.3678 551 0.0833 0.9318 1.1424 552 0.0593 0.1033 0.2046 553 -0.2523 0.2442 -0.1571 554 0.4795 -0.7046 0.4183 555 0.2189 -0.0938 0.0265 556 -0.3855 0.5751 -0.3667 557 -0.0202 0.1570 0.0310 558 -0.3529 0.5050 -0.3195 559 -0.0104 -0.2402 -0.2321 560 -0.7068 0.6386 -0.5658 561 -0.0686 -0.3218 -0.5705 562 0.0257 0.4283 0.5304 563 0.0937 0.5419 0.7783 564 -0.3153 0.3124 -0.2283 565 -0.1577 -0.9510 -1.3268 566 0.1514 0.5184 0.8665 567 0.0465 0.5541 0.7082 568 0.0072 -0.0849 0.0550 569 -0.0413 0.0936 -0.0271 570 0.0535 -0.0941 0.1138 571 0.0818 0.1277 0.2724 572 -0.6778 1.0647 -0.6786 573 -0.0430 -0.3059 -0.3846 574 0.1999 -0.1463 0.2030 575 0.0429 0.4996 0.6120 576 0.0780 0.3938 0.5958 577 0.0041 -0.0690 -0.0495 578 -0.2066 -1.2772 -1.7448 579 -0.2748 0.5351 -0.2894 580 0.2422 -0.9509 0.6255 581 -0.2692 0.1157 -0.5879 582 0.0070 -1.0563 -1.0761 583 -0.0353 -0.0228 -0.1037 584 0.1641 0.1437 -0.0870 585 0.1804 1.4241 1.8700 586 0.0573 0.1635 0.3228 587 -0.0813 -0.8724 -1.1105 588 -0.0181 0.4468 0.5004 589 -0.0614 -0.0168 0.0429 590 0.7244 -0.2401 0.1669 591 -0.0939 -0.4063 -0.5475 592 -0.2267 0.3030 -0.3038 593 -0.0379 0.2772 0.1384 594 -1.5508 2.3297 -1.4768 595 -0.0141 -0.3207 -0.3516 596 -0.0854 -0.2864 -0.5319 597 0.4290 -0.9547 0.5103 598 -0.0948 -0.3568 -0.5522 599 -0.2958 -1.2643 -1.9302 600 -0.8738 0.6356 -0.2431 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0001 0.0010 -0.0008 0.9101 2 -0.0016 -0.0003 0.0030 3.4537 3 -0.0054 0.0360 -0.0309 -0.7723 4 0.0047 -0.1213 0.1123 -9.1907 5 0.0065 -0.0035 0.0000 6.5261 6 -0.0007 -0.0145 0.0150 -0.2710 7 0.0012 -0.0078 0.0065 -0.1404 8 0.0000 0.0007 -0.0007 -0.0684 9 -0.0001 -0.0002 0.0004 0.0563 10 0.0000 0.0032 -0.0030 0.2812 11 0.0031 -0.0012 0.0101 22.1057 12 -0.0011 -0.0099 -0.0014 -22.7298 13 0.0000 0.0000 0.0001 0.1333 14 -0.0003 -0.0030 0.0039 1.0350 15 -0.0004 0.0018 0.0001 2.7606 16 0.0000 0.0000 0.0000 -0.0096 17 -0.0003 0.0041 -0.0056 -3.1368 18 -0.0013 -0.0019 0.0029 -0.4255 19 0.0000 0.0034 -0.0033 0.0610 20 0.0003 -0.0039 0.0035 -0.0864 21 -0.0011 -0.0057 0.0072 0.6497 22 0.0003 -0.0007 0.0000 -0.7573 23 -0.0006 -0.0021 0.0026 -0.2200 24 0.0003 0.0012 -0.0018 -0.5394 25 -0.0007 -0.0105 0.0110 -0.2527 26 0.0000 0.0000 -0.0001 -0.0228 27 0.0000 -0.0001 0.0001 -0.0389 28 0.0000 -0.0001 0.0001 -0.0801 29 -0.0021 -0.0094 0.0115 -0.0358 30 -0.0002 -0.0001 -0.0001 -0.5829 31 -0.0028 -0.0108 0.0137 0.0746 32 0.0000 0.0003 0.0000 0.4620 33 -0.0032 0.0042 -0.0004 0.9910 34 0.0002 0.0017 -0.0022 -0.4737 35 0.0017 -0.0965 0.0939 -1.4596 36 0.0007 -0.0214 0.0205 -0.2971 37 -0.0002 0.0009 -0.0012 -0.7617 38 -0.0001 0.0000 0.0000 -0.2657 39 0.0000 0.0007 -0.0006 0.2344 40 0.0006 0.0064 -0.0074 -0.6965 41 0.0003 0.0009 -0.0009 0.5432 42 -0.0018 0.0043 -0.0040 -2.2074 43 -0.0058 -0.0088 0.0157 1.6358 44 0.0038 -0.0024 -0.0005 1.2992 45 0.0001 0.0065 -0.0116 -7.3322 46 -0.0015 -0.0338 0.0403 7.2981 47 -0.0003 0.0001 -0.0001 -0.4416 48 0.0005 -0.0038 0.0034 0.1702 49 -0.0005 -0.0009 0.0013 -0.0873 50 0.0003 0.0005 -0.0002 0.9021 51 0.0166 -0.0589 0.0430 1.0044 52 0.0000 0.0019 0.0009 4.0102 53 0.0001 -0.0318 0.0266 -7.3499 54 -0.0002 0.0049 -0.0039 1.0076 55 -0.0005 0.0089 -0.0075 1.2599 56 -0.0041 -0.0213 0.0240 -2.0320 57 0.0001 0.0053 -0.0046 1.1501 58 -0.0001 -0.0003 0.0004 -0.0647 59 0.0010 -0.0032 -0.0093 -16.0210 60 -0.0025 0.0302 -0.0173 14.5707 61 0.0014 -0.0004 0.0014 3.3812 62 -0.0018 0.0545 -0.0522 0.6836 63 0.0019 -0.0233 0.0213 -0.1056 64 -0.0016 0.0114 -0.0112 -1.9441 65 -0.0038 -0.0295 0.0334 0.0462 66 -0.0006 -0.0011 0.0017 0.1004 67 0.0004 0.0002 -0.0003 0.3942 68 0.0003 -0.0061 0.0031 -3.6457 69 0.0008 0.0006 0.0015 3.8844 70 0.0002 -0.0279 0.0278 0.1103 71 -0.0010 0.0188 -0.0185 -0.9130 72 0.0002 -0.0043 0.0044 0.3734 73 -0.0007 0.0137 -0.0146 -2.0790 74 -0.0057 -0.0445 0.0518 2.2591 75 -0.0053 -0.0051 0.0108 0.6731 76 0.0002 0.0002 -0.0002 0.3023 77 0.0007 -0.0440 0.0434 0.0363 78 0.0021 0.0027 -0.0046 0.2566 79 0.0006 -0.0136 0.0161 3.9108 80 0.0001 -0.0016 -0.0024 -5.1935 81 0.0030 -0.0246 0.0213 -0.3489 82 0.0016 -0.0176 0.0154 -0.7457 83 0.0000 -0.0002 0.0000 -0.2633 84 0.0011 0.1241 -0.1133 15.0121 85 -0.0028 0.0001 -0.0025 -6.5850 86 -0.0075 0.0256 -0.0143 4.8000 87 0.0008 0.0086 -0.0121 -3.4355 88 0.0007 0.0010 -0.0071 -6.7376 89 0.0000 0.0042 -0.0057 -1.9798 90 -0.0010 0.0029 -0.0026 -0.8830 91 -0.0002 -0.0003 0.0000 -0.6248 92 -0.0115 -0.0354 0.0475 0.7732 93 0.0000 0.0335 -0.0332 0.3062 94 0.0019 -0.0374 0.0329 -3.1426 95 0.0016 0.0059 -0.0064 1.3245 96 -0.0031 0.0937 -0.0888 2.2731 97 0.0006 -0.0015 0.0006 -0.2945 98 -0.0142 -0.1017 0.1168 1.1722 99 0.0038 -0.0095 0.0051 -0.7309 100 -0.0011 0.0915 -0.0907 -0.2710 101 0.0025 -0.0060 0.0045 1.2474 102 -0.0054 -0.0303 0.0362 0.6490 103 -0.0001 -0.0013 0.0000 -1.6026 104 0.0085 -0.0400 0.0329 1.6031 105 0.0001 0.0440 -0.0448 -0.7749 106 0.0015 -0.0146 0.0146 1.6825 107 -0.0024 -0.0010 -0.0026 -6.8355 108 -0.0171 -0.0308 0.0542 7.2733 109 -0.0009 -0.0045 0.0041 -1.4172 110 -0.0010 -0.0193 0.0219 1.7232 111 0.0034 0.0341 -0.0388 -1.6002 112 0.0026 -0.0143 0.0127 1.0714 113 -0.0011 -0.0050 0.0028 -3.7703 114 -0.0139 0.0283 -0.0093 5.7012 115 0.0103 0.0477 -0.0597 -1.9487 116 -0.0002 0.0078 -0.0070 0.5684 117 -0.0019 -0.0043 0.0054 -0.9317 118 0.0052 -0.0137 0.0087 0.2034 119 -0.0001 0.0053 -0.0052 -0.0844 120 0.0138 -0.0210 0.0071 -0.0751 121 -0.0006 -0.0078 0.0085 0.0489 122 0.0013 -0.0091 0.0077 -0.1083 123 -0.0002 0.0120 -0.0120 -0.2592 124 -0.0035 -0.0111 0.0147 0.1712 125 -0.0001 0.0002 -0.0003 -0.2215 126 -0.0001 0.0038 -0.0039 -0.2083 127 0.0001 -0.0002 0.0002 0.0863 128 0.0023 -0.0159 0.0133 -0.3707 129 -0.0096 0.0069 0.0027 -0.0070 130 0.0040 -0.0239 0.0197 -0.2107 131 -0.0001 -0.0003 0.0000 -0.4591 132 -0.0007 0.0017 -0.0006 0.3259 133 0.0009 0.0008 -0.0006 1.0364 134 0.0253 -0.1932 0.1656 -2.2949 135 -0.0074 -0.0140 0.0215 0.0706 136 0.0008 0.0001 0.0001 1.1074 137 -0.0011 -0.0006 0.0016 -0.0614 138 -0.0001 0.0013 -0.0011 0.1699 139 0.0001 0.0017 -0.0016 0.1946 140 0.0078 -0.0155 0.0132 5.5686 141 -0.0041 -0.0057 0.0039 -5.9166 142 -0.0037 0.0125 -0.0106 -1.7292 143 -0.0027 -0.0193 0.0246 2.6797 144 0.0002 -0.0031 0.0029 -0.0453 145 0.0056 -0.0224 0.0166 -0.2310 146 -0.0011 -0.0018 0.0030 0.1287 147 0.0007 -0.0113 0.0117 1.0381 148 -0.0012 0.0154 -0.0154 -1.1645 149 0.0004 0.0038 -0.0030 1.1785 150 -0.0004 -0.0021 0.0027 0.1097 151 -0.0016 0.0049 -0.0048 -1.4674 152 -0.0014 0.0024 -0.0031 -1.9653 153 0.0005 0.0639 -0.0621 2.2239 154 -0.0018 -0.0054 0.0081 0.8712 155 0.0001 0.0060 -0.0058 0.3088 156 0.0000 0.0012 -0.0013 -0.1142 157 -0.0006 0.0020 -0.0015 -0.1205 158 -0.0004 0.0008 -0.0006 -0.2579 159 0.0000 -0.0056 0.0037 -1.7903 160 -0.0012 -0.0033 0.0027 -1.7422 161 0.0013 0.0050 -0.0042 2.0475 162 0.0007 0.0019 -0.0018 0.7284 163 -0.0021 -0.0017 0.0034 -0.3125 164 -0.0026 0.0060 -0.0031 0.2866 165 0.0003 -0.0001 0.0000 0.2247 166 0.0001 0.0001 0.0000 0.2566 167 -0.0045 -0.0173 0.0190 -2.6474 168 -0.0011 -0.0002 0.0017 0.4000 169 -0.0015 0.0067 -0.0048 0.3611 170 -0.0002 0.0004 -0.0004 -0.1789 171 0.0013 -0.0001 0.0000 1.1591 172 -0.0008 -0.0008 0.0009 -0.6358 173 -0.0002 -0.0143 0.0128 -1.5613 174 0.0002 0.0016 -0.0014 0.3291 175 0.0004 -0.0311 0.0333 2.4135 176 -0.0017 -0.0044 0.0059 -0.2165 177 0.0029 -0.0048 0.0037 1.6304 178 -0.0005 0.0014 -0.0025 -1.4700 179 0.0002 -0.0009 0.0007 0.0669 180 0.0000 0.0000 -0.0001 -0.0054 181 0.0000 0.0009 -0.0008 0.0788 182 -0.0001 0.0000 0.0001 -0.0040 183 0.0003 0.0058 -0.0067 -0.5824 184 0.0002 -0.0006 0.0011 0.7061 185 0.0000 0.0009 -0.0008 0.0088 186 -0.0002 0.0012 0.0000 0.8400 187 -0.0001 0.0134 -0.0120 1.1713 188 -0.0022 0.0056 -0.0042 -0.6792 189 -0.0012 0.0014 0.0002 0.3102 190 0.0013 -0.0078 0.0071 0.4391 191 0.0001 0.0012 -0.0016 -0.2731 192 0.0023 -0.0130 0.0106 -0.0408 193 -0.0043 0.0047 -0.0018 -1.2751 194 0.0012 0.0003 -0.0008 0.6090 195 -0.0003 0.0003 -0.0003 -0.3471 196 -0.0002 0.0007 -0.0005 0.0351 197 -0.0011 0.0018 0.0001 0.7482 198 -0.0004 0.0018 -0.0029 -1.3791 199 0.0000 0.0337 -0.0341 -0.3818 200 0.0025 -0.0133 0.0119 0.9960 201 0.0000 0.0006 -0.0006 0.0212 202 0.0055 -0.0471 0.0451 3.0989 203 0.0027 -0.0040 0.0024 0.9522 204 0.0034 0.0550 -0.0624 -3.4947 205 -0.0007 0.0006 0.0002 0.0740 206 0.0016 -0.0076 0.0055 -0.4067 207 0.0000 0.0007 -0.0008 -0.0810 208 0.0025 -0.0272 0.0250 0.2545 209 0.0001 -0.0003 0.0000 -0.1763 210 0.0001 -0.0005 -0.0002 -0.5779 211 0.0004 -0.0015 0.0007 -0.3377 212 -0.0061 0.0047 0.0012 -0.1330 213 0.0004 -0.0098 0.0092 -0.1743 214 -0.0018 -0.0006 0.0019 -0.4210 215 0.0042 0.0040 0.0023 9.1362 216 -0.0019 0.0377 -0.0442 -7.3597 217 0.0001 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0.0006 0.0088 -0.0094 -0.0394 424 0.0196 -0.0631 0.0426 -0.5741 425 -0.0047 0.0073 -0.0052 -1.7984 426 -0.0044 -0.0002 0.0009 -2.6171 427 -0.0017 -0.0014 0.0002 -2.0177 428 0.0131 -0.0199 0.0155 5.9400 429 -0.0034 0.0003 -0.0004 -2.4403 430 0.0134 -0.0566 0.0495 4.3857 431 0.0004 0.0410 -0.0409 0.3891 432 0.0085 -0.0901 0.0792 -1.6015 433 0.0000 0.0057 -0.0055 0.1408 434 0.0106 -0.0868 0.0743 -1.2398 435 0.0061 -0.0018 -0.0009 2.3187 436 0.0030 -0.0059 0.0030 0.0350 437 -0.0015 0.0049 -0.0043 -0.6443 438 -0.0001 0.0000 0.0006 0.3431 439 -0.0004 0.0221 -0.0222 -0.2676 440 0.0000 -0.0004 0.0019 0.9678 441 0.0001 0.0053 -0.0060 -0.3834 442 -0.0036 -0.0668 0.0706 0.1371 443 -0.0003 0.0468 -0.0481 -1.0854 444 0.0016 -0.0137 0.0128 0.5050 445 0.0008 0.0253 -0.0253 0.5238 446 0.0000 0.0009 -0.0004 0.3550 447 0.0089 -0.1440 0.1254 -6.4827 448 0.0075 0.0025 -0.0003 6.4806 449 0.0000 -0.0001 0.0000 -0.0353 450 0.0058 0.0177 -0.0275 -2.6828 451 -0.0029 0.0040 0.0002 0.8997 452 -0.0021 -0.0442 0.0447 -1.1158 453 0.0012 0.0015 0.0008 2.3384 454 -0.0011 0.0053 -0.0039 0.1366 455 0.0001 0.0000 -0.0002 -0.1210 456 0.0011 -0.0216 0.0212 0.4570 457 0.0000 0.0136 -0.0131 0.3252 458 -0.0004 0.0538 -0.0547 -0.8678 459 -0.0008 0.0016 0.0006 0.9080 460 0.0018 0.0130 -0.0188 -2.6485 461 -0.0028 0.0003 0.0064 2.5761 462 -0.0006 0.0760 -0.0741 0.8555 463 0.0086 -0.0117 0.0042 0.7590 464 -0.0131 0.0262 -0.0185 -3.5085 465 0.0011 -0.0344 0.0326 -0.4542 466 0.0026 -0.0085 0.0092 2.2236 467 0.0000 0.0028 -0.0029 -0.0598 468 -0.0005 -0.0001 0.0001 -0.3040 469 -0.0001 0.0055 -0.0058 -0.2643 470 0.0006 -0.0053 0.0050 0.1787 471 0.0128 -0.0346 0.0189 -1.9031 472 0.0036 -0.0122 0.0052 -2.2369 473 -0.0090 0.1738 -0.1627 1.3971 474 0.0163 -0.0692 0.0531 0.1591 475 0.0106 -0.0457 0.0365 0.8881 476 0.0000 -0.0030 -0.0023 -3.3544 477 0.0003 0.0028 0.0020 3.3139 478 0.0074 -0.0524 0.0356 -6.0201 479 -0.0002 0.0045 0.0068 7.1140 480 0.0009 0.0070 -0.0090 -0.7517 481 -0.0003 -0.0001 0.0004 -0.0104 482 0.0073 -0.0353 0.0292 0.7970 483 -0.0036 0.0035 -0.0009 -0.6587 484 0.0010 -0.0001 -0.0004 0.2543 485 0.0046 -0.0122 0.0081 0.3580 486 -0.0003 0.0016 -0.0005 0.5473 487 0.0034 0.0001 0.0004 2.4487 488 -0.0046 0.0006 0.0002 -2.4364 489 -0.0019 -0.0002 0.0005 -0.9592 490 -0.0008 0.0237 -0.0244 -0.9133 491 -0.0101 0.1201 -0.1067 2.0561 492 0.0097 -0.0130 0.0016 -1.1104 493 0.0033 0.0082 -0.0330 -13.4891 494 -0.0070 0.1059 -0.0827 10.2082 495 -0.0022 -0.0001 0.0003 -1.2830 496 -0.0320 0.0123 -0.0209 -25.3682 497 0.0210 0.2773 -0.2561 26.3198 498 -0.0099 0.0134 -0.0012 1.4195 499 0.0066 -0.0085 0.0023 0.2723 500 0.0053 0.0062 -0.0084 1.9202 501 -0.0007 0.0000 -0.0008 -0.9303 502 -0.0022 0.0020 -0.0010 -0.7978 503 -0.0093 -0.0096 0.0179 -0.6434 504 0.0021 0.0077 -0.0083 0.9521 505 0.0000 0.0000 0.0001 0.0759 506 -0.0039 0.0337 -0.0277 1.2783 507 -0.0010 -0.0029 0.0019 -1.2218 508 -0.0096 0.0852 -0.0703 3.2923 509 0.0063 -0.0025 -0.0094 -3.4762 510 0.0020 0.0103 -0.0171 -2.9147 511 0.0233 -0.2754 0.2596 4.5821 512 0.0017 -0.0012 -0.0009 -0.2438 513 -0.0043 -0.0062 0.0123 1.1242 514 0.0028 -0.0059 0.0031 0.0129 515 0.0263 0.0375 -0.1062 -25.5107 516 -0.0276 0.1532 -0.0675 34.9534 517 -0.0031 0.0254 -0.0378 -9.3151 518 -0.0019 -0.0534 0.0577 1.4508 519 0.0079 -0.0614 0.0533 -0.1533 520 0.0016 0.0149 -0.0188 -1.3406 521 -0.0003 -0.0182 0.0200 0.9121 522 0.0075 -0.0786 0.0709 -0.1255 523 -0.0005 0.0007 -0.0004 -0.1553 524 -0.0001 0.0081 -0.0091 -0.6312 525 0.0001 0.0049 -0.0063 -0.7349 526 -0.0046 0.0287 -0.0191 2.9053 527 0.0002 -0.0071 0.0033 -2.1305 528 0.0021 0.0059 -0.0062 1.0527 529 0.0024 -0.0645 0.0506 -6.7218 530 0.0129 0.0032 -0.0057 6.0456 531 -0.0040 -0.0005 0.0031 -0.8049 532 0.0123 -0.0872 0.0700 -2.8471 533 0.0093 0.0126 -0.0160 3.4025 534 -0.0030 0.0022 0.0000 -0.5118 535 -0.0069 0.0078 -0.0037 -1.5728 536 -0.0003 0.0074 -0.0050 1.2229 537 0.0914 -0.0058 -0.0683 9.9811 538 -0.0849 0.0227 0.0350 -15.6177 539 0.0095 0.0027 0.0015 7.8277 540 -0.0047 0.0043 -0.0026 -1.7964 541 0.0038 0.0000 -0.0012 1.5009 542 -0.0045 0.0038 -0.0002 -0.4853 543 0.0014 0.0305 -0.0345 -1.4632 544 0.0036 0.0018 0.0026 4.5529 545 -0.0005 -0.0001 -0.0078 -4.7413 546 0.0116 0.0094 -0.0119 5.1682 547 -0.0210 0.1129 -0.1012 -5.2619 548 0.0017 -0.0016 0.0000 0.0811 549 -0.0010 0.0004 0.0021 0.8245 550 0.0095 -0.0970 0.0871 -0.2544 551 0.0093 -0.0513 0.0403 -0.9730 552 -0.0041 -0.0071 0.0108 -0.1930 553 0.0002 0.0051 -0.0053 0.0553 554 0.0003 0.0251 -0.0251 0.1894 555 -0.0003 0.0005 -0.0004 -0.0982 556 -0.0003 0.0381 -0.0359 1.0761 557 -0.0005 0.0012 0.0004 0.5887 558 -0.0001 0.0190 -0.0183 0.2871 559 -0.0004 -0.0148 0.0137 -0.8063 560 -0.0068 0.0453 -0.0413 -1.5662 561 -0.0040 -0.0185 0.0232 0.4115 562 -0.0002 -0.0183 0.0206 1.1721 563 0.0032 -0.0304 0.0266 -0.3141 564 -0.0001 0.0066 -0.0064 0.0402 565 0.0053 -0.1000 0.0945 -0.1276 566 -0.0069 -0.0529 0.0601 0.2198 567 0.0032 -0.0113 0.0078 -0.1272 568 0.0000 0.0012 -0.0010 0.0713 569 -0.0042 0.0035 0.0008 0.0284 570 0.0003 0.0013 -0.0019 -0.1462 571 0.0028 -0.0034 0.0013 0.3687 572 -0.0052 0.0969 -0.0930 -0.7330 573 0.0004 -0.0110 0.0111 0.2629 574 0.0013 0.0031 -0.0048 -0.1851 575 0.0021 -0.0176 0.0163 0.3746 576 -0.0010 -0.0199 0.0206 -0.1317 577 -0.0002 0.0000 -0.0001 -0.1129 578 0.0187 -0.1723 0.1539 0.1639 579 -0.0010 0.0121 -0.0122 -0.5806 580 -0.0007 0.0625 -0.0623 -0.2596 581 0.0100 0.0040 -0.0220 -4.2446 582 -0.0009 -0.0179 0.0282 4.9630 583 -0.0004 -0.0004 0.0009 0.0365 584 0.0003 0.0010 -0.0009 0.1829 585 0.0226 -0.1536 0.1321 0.5788 586 -0.0026 -0.0054 0.0073 -0.3698 587 0.0066 -0.0474 0.0413 0.2083 588 -0.0016 0.0087 -0.0068 0.1942 589 0.0001 0.0000 0.0002 0.1409 590 0.0011 0.0082 -0.0084 0.4675 591 0.0032 -0.0279 0.0244 -0.1660 592 -0.0001 0.0149 -0.0191 -2.2477 593 -0.0002 -0.0008 0.0051 2.1843 594 -0.0115 0.3073 -0.2979 -1.1056 595 0.0007 -0.0030 0.0035 0.6325 596 0.0018 -0.0094 0.0047 -1.5035 597 -0.0030 0.0754 -0.0653 3.6526 598 0.0001 -0.0184 0.0187 0.1442 599 0.0327 -0.1748 0.1353 -3.5468 600 -0.0069 0.0250 -0.0181 -0.0196 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.0024 0.1109 -0.1146 1.4399 2 0.0222 0.0028 -0.0282 0.7491 3 0.0624 -0.3799 0.3271 -2.2710 4 -0.0423 1.1861 -1.0937 -11.8126 5 -0.0575 0.0285 -0.0006 6.9880 6 0.0170 0.1439 -0.1506 -2.4258 7 -0.0096 0.0801 -0.0676 -0.6860 8 0.0000 -0.0024 0.0021 0.0684 9 0.0019 0.0123 -0.0141 -0.0210 10 -0.0009 -0.0043 0.0048 0.1013 11 -0.0274 0.0379 -0.0459 8.3388 12 0.0098 0.0604 -0.0342 -8.5060 13 0.0003 -0.0001 -0.0002 -0.0009 14 0.0047 0.0159 -0.0208 0.0532 15 0.0081 -0.0087 -0.0004 0.2215 16 0.0004 -0.0001 0.0000 -0.0797 17 0.0009 -0.0169 0.0223 -1.4959 18 0.0129 0.0140 -0.0220 -1.1307 19 0.0000 -0.0095 0.0085 0.2246 20 0.0011 0.0382 -0.0340 -1.2508 21 0.0082 0.0531 -0.0671 1.3653 22 -0.0022 0.0062 0.0000 -0.9544 23 -0.0057 0.0118 -0.0138 1.8349 24 -0.0009 -0.0051 0.0077 -0.3929 25 0.0039 0.0641 -0.0669 -0.2855 26 0.0000 -0.0002 0.0003 -0.0161 27 0.0003 0.0000 0.0000 -0.0678 28 -0.0003 0.0003 -0.0001 0.0175 29 0.0126 0.0496 -0.0632 0.2422 30 0.0012 0.0011 0.0011 -0.7938 31 0.0148 0.0686 -0.0854 0.4560 32 -0.0001 0.0021 0.0000 -0.4842 33 0.0246 -0.0207 0.0022 -1.4144 34 -0.0014 0.0028 0.0005 -0.4365 35 -0.0259 0.6022 -0.5952 4.4592 36 -0.0069 0.1829 -0.1750 -0.2318 37 0.0011 0.0080 0.0005 -2.2910 38 0.0011 0.0005 0.0002 -0.4288 39 -0.0006 -0.0053 0.0049 0.2393 40 -0.0047 -0.0170 0.0220 -0.0639 41 -0.0029 -0.0019 0.0021 0.6278 42 0.0122 -0.0253 0.0283 -3.5713 43 0.0413 0.0488 -0.0926 0.5841 44 -0.0260 0.0229 -0.0041 1.6662 45 -0.0030 0.0971 -0.0369 -13.4717 46 0.0084 0.1839 -0.2464 12.7547 47 0.0026 -0.0001 0.0002 -0.6515 48 -0.0022 0.0170 -0.0136 -0.2941 49 0.0025 0.0057 -0.0075 -0.1548 50 -0.0016 0.0022 -0.0148 3.3427 51 -0.0802 0.2854 -0.2026 -0.6119 52 -0.0017 -0.0082 -0.0095 4.5608 53 -0.0064 0.1692 -0.1342 -6.7371 54 0.0005 -0.0202 0.0137 1.4145 55 0.0043 -0.0607 0.0499 1.5306 56 0.0153 0.1093 -0.1176 -1.6696 57 -0.0002 -0.0306 0.0259 1.1519 58 0.0003 0.0037 -0.0032 -0.1936 59 -0.0119 0.0134 0.0456 -11.1181 60 0.0239 -0.1670 0.0996 10.2575 61 0.0024 0.0003 0.0086 -2.6714 62 0.0055 -0.3013 0.2801 3.6881 63 -0.0067 0.0654 -0.0590 0.0931 64 0.0064 -0.0502 0.0485 -1.1019 65 0.0139 0.1448 -0.1621 0.8235 66 0.0014 0.0123 -0.0176 0.9284 67 -0.0014 -0.0021 0.0016 0.4466 68 -0.0012 0.0188 -0.0050 -2.9613 69 -0.0032 -0.0012 -0.0117 3.7860 70 0.0048 0.1662 -0.1638 -1.6941 71 0.0046 -0.0939 0.0903 -0.2392 72 -0.0004 0.0326 -0.0350 0.6640 73 0.0025 -0.0500 0.0505 -0.6994 74 0.0126 0.2416 -0.2787 5.7956 75 0.0212 0.0199 -0.0438 0.6191 76 -0.0007 -0.0017 0.0012 0.2773 77 -0.0023 0.2314 -0.2278 -0.3032 78 -0.0107 -0.0087 0.0123 1.6803 79 -0.0028 0.0952 -0.0876 -1.1282 80 -0.0004 0.0056 0.0048 -2.3401 81 -0.0191 0.0824 -0.0707 1.7571 82 -0.0054 0.0918 -0.0804 -1.4093 83 0.0000 -0.0032 0.0015 0.4097 84 -0.0007 -0.7145 0.6642 12.0242 85 0.0112 -0.0066 0.0096 -3.3425 86 0.0335 -0.1137 0.0567 5.5262 87 -0.0035 -0.0574 0.0732 -2.8963 88 -0.0041 -0.0018 0.0265 -4.8683 89 -0.0002 -0.0231 0.0305 -1.7045 90 0.0040 -0.0035 0.0026 -0.7400 91 0.0010 0.0041 -0.0005 -1.0850 92 0.0538 0.1822 -0.2375 0.3596 93 -0.0008 -0.0865 0.0869 0.0926 94 -0.0144 0.1493 -0.1295 -1.2588 95 -0.0100 -0.0107 0.0135 1.7141 96 0.0142 -0.3702 0.3467 2.1742 97 -0.0013 -0.0019 0.0073 -0.9527 98 0.0786 0.4173 -0.4815 -3.3909 99 -0.0184 0.0658 -0.0328 -3.4366 100 0.0007 -0.3007 0.2952 1.1519 101 -0.0112 0.0175 -0.0107 1.0484 102 0.0198 0.1287 -0.1494 0.1963 103 0.0005 0.0132 -0.0015 -2.8867 104 -0.0528 0.1936 -0.1675 6.2801 105 -0.0042 -0.1179 0.1223 -0.0523 106 -0.0083 0.0985 -0.0863 -0.9411 107 0.0110 0.0030 0.0118 -6.0877 108 0.0794 0.1295 -0.2320 5.4487 109 0.0006 0.0153 -0.0134 -0.5849 110 0.0088 0.0728 -0.0818 0.0512 111 -0.0086 -0.1158 0.1336 -2.1861 112 -0.0097 0.0420 -0.0401 1.8360 113 0.0048 0.0098 -0.0077 -1.6238 114 0.0603 -0.0945 0.0243 2.3254 115 -0.0435 -0.1990 0.2486 -1.4152 116 0.0003 -0.0220 0.0200 0.3927 117 0.0073 0.0227 -0.0289 -0.2666 118 -0.0187 0.0270 -0.0155 1.6891 119 0.0001 -0.0142 0.0139 0.0334 120 -0.0618 0.0673 -0.0140 2.0016 121 0.0095 0.0257 -0.0291 -1.4555 122 -0.0059 0.0273 -0.0220 0.1262 123 0.0011 -0.0664 0.0613 0.9616 124 0.0186 0.0302 -0.0384 -2.4411 125 0.0004 -0.0026 0.0027 -0.1339 126 0.0002 -0.0233 0.0263 -0.7615 127 -0.0004 0.0024 -0.0016 -0.0904 128 -0.0072 0.0724 -0.0618 -0.7913 129 0.0334 -0.0254 -0.0098 0.4129 130 -0.0127 0.0985 -0.0843 -0.3403 131 -0.0001 -0.0023 0.0001 0.5473 132 0.0025 -0.0025 0.0010 -0.2443 133 -0.0037 -0.0004 -0.0077 2.7923 134 -0.1063 0.7034 -0.5826 -3.4034 135 0.0243 0.0522 -0.0799 0.8055 136 -0.0035 -0.0071 -0.0015 2.8473 137 0.0022 0.0033 -0.0081 0.6332 138 0.0004 -0.0049 0.0038 0.1768 139 -0.0005 0.0104 -0.0058 -0.9627 140 -0.0382 0.0606 -0.0197 -0.6325 141 0.0204 0.0008 -0.0262 1.1768 142 0.0121 -0.0596 0.0541 -1.5494 143 0.0080 0.0630 -0.0898 4.4297 144 0.0001 0.0109 -0.0090 -0.4794 145 -0.0191 0.0832 -0.0614 -0.6396 146 0.0016 0.0083 -0.0137 0.8933 147 -0.0029 0.0414 -0.0456 1.6873 148 0.0024 -0.0698 0.0809 -3.1691 149 -0.0022 -0.0284 0.0205 2.3910 150 0.0013 0.0037 -0.0057 0.1880 151 0.0063 -0.0116 0.0148 -2.2253 152 0.0070 -0.0060 0.0076 -2.0201 153 -0.0046 -0.1623 0.1577 2.1802 154 0.0050 0.0182 -0.0254 0.5173 155 -0.0004 -0.0173 0.0169 0.1869 156 -0.0001 -0.0036 0.0038 -0.0132 157 0.0016 -0.0005 0.0021 -0.7612 158 0.0010 -0.0046 0.0044 -0.1776 159 -0.0021 0.0139 -0.0067 -1.1883 160 0.0037 0.0163 -0.0101 -2.3498 161 -0.0040 -0.0157 0.0125 1.7176 162 -0.0023 -0.0073 0.0057 0.9133 163 0.0049 0.0052 -0.0107 0.1284 164 0.0094 -0.0347 0.0178 1.7641 165 -0.0014 0.0011 0.0000 0.0790 166 -0.0004 -0.0003 0.0000 0.1706 167 0.0198 0.0461 -0.0482 -4.1719 168 0.0028 0.0027 -0.0053 -0.0711 169 0.0048 -0.0159 0.0036 1.7835 170 0.0007 -0.0003 0.0003 -0.1688 171 -0.0028 -0.0024 0.0015 0.8848 172 0.0024 0.0003 0.0030 -1.3452 173 0.0004 0.0336 -0.0385 1.0655 174 -0.0005 -0.0045 0.0017 0.7665 175 -0.0037 0.1603 -0.0610 -22.5390 176 0.0101 0.0074 -0.1055 20.7571 177 -0.0084 0.0074 -0.0032 1.0045 178 0.0005 -0.0015 -0.0074 1.9653 179 0.0018 0.0053 -0.0008 -1.4770 180 0.0000 0.0031 -0.0038 0.1636 181 -0.0004 -0.0011 0.0004 0.2578 182 0.0001 0.0001 -0.0003 0.0400 183 -0.0010 -0.0111 0.0119 0.0514 184 -0.0011 0.0085 -0.0054 -0.4537 185 -0.0001 -0.0010 0.0010 0.0310 186 0.0000 -0.0070 0.0002 1.6084 187 0.0004 -0.0413 0.0386 0.5229 188 0.0085 -0.0216 0.0174 -1.0167 189 0.0036 -0.0028 -0.0003 -0.1143 190 -0.0048 0.0268 -0.0270 1.2032 191 0.0003 0.0053 -0.0028 -0.6424 192 -0.0046 0.0486 -0.0404 -0.8405 193 0.0132 -0.0125 0.0041 -1.1333 194 -0.0033 -0.0019 0.0050 0.0652 195 0.0004 -0.0029 0.0031 -0.1383 196 0.0012 -0.0054 0.0044 -0.0474 197 0.0031 -0.0102 -0.0014 2.0138 198 0.0016 -0.0011 0.0053 -1.3818 199 -0.0003 -0.1191 0.1209 -0.3409 200 -0.0095 0.0207 -0.0198 2.0315 201 0.0002 -0.0013 0.0009 0.0343 202 -0.0168 0.1471 -0.1490 4.4087 203 -0.0131 0.0224 -0.0142 1.1758 204 -0.0088 -0.2117 0.2443 -5.6062 205 0.0055 -0.0012 -0.0003 -0.9505 206 -0.0037 0.0136 -0.0095 -0.1131 207 0.0001 -0.0035 0.0039 -0.1107 208 -0.0089 0.0718 -0.0672 1.0060 209 -0.0003 0.0006 -0.0006 0.0935 210 0.0004 0.0019 0.0015 -0.8997 211 -0.0009 0.0021 -0.0005 -0.1929 212 0.0167 -0.0090 -0.0024 -1.2511 213 -0.0013 0.0332 -0.0321 0.0333 214 0.0081 0.0032 -0.0114 0.0184 215 -0.0073 0.0009 -0.0089 3.5977 216 0.0007 -0.1263 0.1317 -1.4389 217 0.0001 0.0000 0.0025 -0.6110 218 -0.0077 0.0540 -0.0467 0.0912 219 -0.0061 -0.1437 0.1518 -0.4791 220 -0.0009 0.0061 -0.0033 -0.4693 221 0.0007 -0.0007 0.0005 -0.1247 222 0.0051 0.0050 -0.0042 -1.3898 223 0.0003 -0.0095 0.0094 -0.0212 224 -0.0034 0.0473 -0.0465 0.6222 225 -0.0010 0.0074 -0.0045 -0.4466 226 -0.0001 0.0007 0.0003 -0.2152 227 -0.0113 0.0087 0.0209 -4.3158 228 0.0097 0.0269 -0.0508 3.3279 229 -0.0008 0.0051 0.0018 -1.4432 230 -0.0012 -0.0912 0.0854 1.6474 231 -0.0048 0.0249 -0.0210 0.2105 232 0.0005 -0.0011 0.0016 -0.2330 233 -0.0120 0.0320 -0.0213 0.3235 234 0.0006 0.0054 -0.0126 1.5545 235 0.0011 -0.0100 0.0104 -0.3341 236 0.0051 -0.0126 0.0142 -1.5883 237 -0.0106 0.0180 -0.0074 0.0055 238 -0.0079 0.0592 -0.0510 -0.0602 239 0.0003 -0.0019 0.0027 -0.2510 240 0.0057 0.0065 -0.0029 -2.1705 241 0.0036 -0.0355 0.0167 3.5696 242 -0.0033 0.0186 -0.0007 -3.4312 243 0.0005 -0.0336 0.0294 0.8562 244 0.0082 -0.1471 0.1326 1.5042 245 -0.0017 0.0054 -0.0040 0.0831 246 -0.0009 0.0122 -0.0094 -0.4417 247 -0.0003 -0.0001 -0.0001 0.0948 248 0.0018 -0.0024 -0.0008 0.3127 249 -0.0003 -0.0002 0.0002 0.0580 250 0.0004 -0.0012 0.0007 0.0332 251 0.0023 -0.0186 0.0176 -0.3095 252 -0.0009 -0.0020 0.0015 0.3342 253 0.0034 0.0123 -0.0106 -1.2026 254 -0.0008 -0.0036 0.0041 0.0764 255 -0.0013 0.0002 0.0003 0.1795 256 -0.0010 -0.0017 0.0019 0.1793 257 -0.0015 -0.0028 0.0035 0.1993 258 0.0047 -0.0105 0.0078 -0.4702 259 0.0007 -0.0011 -0.0014 0.4059 260 0.0000 -0.0002 0.0002 0.0061 261 0.0002 -0.0037 -0.0019 1.2955 262 0.0010 0.0002 0.0000 -0.3060 263 0.0000 -0.0305 0.0333 -0.6720 264 0.0044 0.0049 -0.0020 -1.7260 265 -0.0036 0.0221 -0.0158 -0.6448 266 -0.0014 -0.0003 -0.0002 0.4581 267 0.0005 0.0138 -0.0094 -1.1655 268 -0.0726 0.0007 0.0354 8.5923 269 0.0996 -0.3290 0.2630 -7.9229 270 -0.0046 -0.0026 0.0001 1.6598 271 -0.0003 0.0018 -0.0016 0.0179 272 -0.0002 -0.0003 0.0007 -0.0278 273 -0.0037 -0.0232 0.0247 0.5456 274 0.0000 0.0000 0.0001 -0.0087 275 0.0001 0.0002 -0.0001 -0.0379 276 0.0092 -0.0950 0.0830 0.6643 277 0.0045 0.0018 0.0052 -2.7353 278 -0.0092 -0.0008 -0.0017 2.7708 279 0.0005 -0.0084 0.0059 0.4530 280 0.0088 -0.1043 0.0890 1.5231 281 -0.0072 0.0420 -0.0210 -3.2542 282 -0.0034 0.0014 0.0011 0.2059 283 -0.0083 -0.0068 0.0183 -0.7561 284 0.0128 -0.0205 0.0002 1.7704 285 0.0004 -0.0180 0.0178 -0.0506 286 0.0020 -0.0065 0.0063 -0.4362 287 -0.0006 0.0007 0.0031 -0.7416 288 0.0011 0.0654 -0.0670 0.1261 289 -0.0039 0.0030 0.0192 -4.3451 290 -0.0018 -0.1055 0.0703 8.7084 291 0.0031 0.0191 -0.0108 -2.6752 292 -0.0024 0.0103 -0.0072 -0.1694 293 -0.0040 0.0433 -0.0392 -0.0358 294 0.0002 -0.0121 0.0120 -0.0535 295 -0.0013 0.0278 -0.0244 -0.5129 296 -0.0062 0.0273 -0.0231 0.4808 297 -0.0469 0.0214 -0.0029 6.6907 298 0.0276 0.0310 -0.0305 -6.6303 299 0.0051 0.0010 -0.0014 -1.0958 300 0.0000 -0.0234 0.0237 -0.0812 301 0.0000 0.0008 -0.0033 0.5920 302 0.0003 -0.0023 0.0008 0.2748 303 0.0003 0.0000 0.0013 -0.3756 304 0.0051 -0.0915 0.0886 -0.5094 305 -0.0120 0.0504 -0.0413 0.6788 306 -0.0011 0.0189 -0.0159 -0.4400 307 -0.0108 0.0776 -0.0670 0.0553 308 0.0005 0.0000 -0.0002 -0.0734 309 0.0004 0.0004 -0.0010 0.0683 310 -0.0005 -0.0022 0.0020 0.1604 311 0.0038 -0.0055 0.0037 -0.4549 312 0.0003 -0.0015 0.0018 -0.1363 313 -0.0034 -0.0009 0.0001 0.9818 314 -0.0019 0.0014 0.0004 0.0077 315 0.0055 -0.0002 -0.0001 -1.2131 316 -0.0021 0.0018 -0.0012 0.3633 317 -0.0003 0.0281 -0.0291 0.3321 318 0.0001 0.0001 -0.0004 0.0570 319 0.0021 0.0002 -0.0005 -0.4095 320 0.0065 0.0010 -0.0038 -0.8524 321 0.0006 0.0105 -0.0191 1.8786 322 0.0006 -0.0089 0.0204 -2.8419 323 -0.0006 -0.0259 0.0134 3.0808 324 -0.0002 -0.0026 0.0018 0.2317 325 0.0006 -0.0155 0.0153 -0.0714 326 0.0000 0.0004 0.0001 -0.1271 327 -0.0006 0.0063 -0.0061 0.1079 328 -0.0087 0.0588 -0.0466 -0.8268 329 -0.0061 0.0169 -0.0113 0.1194 330 0.0011 0.0014 -0.0003 -0.5283 331 0.0008 -0.0106 0.0148 -1.1641 332 -0.0007 -0.0040 -0.0008 1.2947 333 0.0030 -0.0103 0.0066 0.1699 334 -0.0007 0.0028 -0.0004 -0.3836 335 0.0000 -0.0218 0.0209 0.2061 336 -0.0012 0.0766 -0.0774 0.4637 337 -0.0402 0.0247 -0.0362 12.1925 338 0.0277 0.0576 -0.0306 -12.8985 339 -0.0056 0.0016 -0.0007 1.1142 340 0.0039 -0.0089 0.0001 1.1488 341 -0.0037 -0.0040 0.0135 -1.3693 342 0.0051 -0.0097 0.0015 0.7393 343 -0.0034 -0.0539 0.0489 1.9593 344 0.0054 0.0027 -0.0012 -1.6196 345 0.0007 0.0012 -0.0032 0.2824 346 0.0007 -0.0009 0.0000 0.0404 347 0.0000 0.0000 0.0001 -0.0070 348 -0.0097 0.0202 -0.0133 0.6536 349 0.0058 -0.0282 0.0220 0.0635 350 -0.0006 -0.0267 0.0257 0.3693 351 0.0004 0.0004 0.0002 -0.2368 352 0.0005 -0.0175 0.0178 -0.2004 353 0.0005 -0.0012 -0.0020 0.6308 354 0.0000 0.0011 -0.0010 -0.0256 355 -0.0071 -0.0030 0.0046 1.2886 356 0.0269 -0.0240 -0.0100 1.6991 357 0.0009 -0.0026 0.0027 -0.2300 358 -0.0001 0.0003 -0.0004 0.0496 359 -0.0048 0.0109 -0.0140 1.8765 360 0.0119 0.0292 -0.0435 0.5764 361 -0.0009 -0.0035 0.0034 0.2314 362 0.0189 0.0716 -0.0886 -0.4555 363 0.0081 -0.0250 0.0223 -1.2609 364 0.0011 0.0410 -0.0431 0.2547 365 0.0014 -0.0072 0.0068 -0.2336 366 0.0061 0.0100 -0.0176 0.3649 367 0.0001 -0.0024 0.0026 -0.0885 368 0.0016 -0.0971 0.0973 -0.4198 369 0.0056 0.0876 -0.0950 0.4183 370 0.0035 0.0064 -0.0126 0.6408 371 0.0064 0.0618 -0.0686 0.0908 372 -0.0004 -0.0026 0.0029 0.0033 373 0.0002 -0.0002 -0.0002 0.0234 374 -0.0002 0.0001 -0.0006 0.1760 375 -0.0018 0.0022 -0.0016 0.2915 376 0.0046 -0.0006 -0.0067 0.6504 377 0.0002 0.0012 0.0009 -0.5288 378 0.0002 -0.0028 0.0028 -0.0534 379 -0.0011 0.0075 -0.0051 -0.2989 380 -0.0018 0.0023 0.0030 -0.8229 381 0.0034 -0.0030 -0.0026 0.5349 382 0.0022 -0.0058 0.0034 0.0603 383 -0.0010 -0.0261 0.0001 6.3687 384 0.0077 0.0078 0.0019 -4.1144 385 0.0082 -0.0342 0.0262 -0.0546 386 0.0094 0.0505 -0.0563 -0.8369 387 -0.0001 0.0006 -0.0006 0.0194 388 -0.0003 -0.0079 0.0089 -0.1588 389 -0.0041 0.0000 0.0017 0.5688 390 0.0123 -0.0051 -0.0002 -1.6536 391 0.0012 -0.0422 0.0369 0.9735 392 0.0024 -0.0447 0.0395 0.6588 393 -0.0034 0.0051 0.0026 -1.0148 394 0.0001 0.0036 -0.0041 0.0695 395 0.0010 -0.0015 0.0011 -0.1447 396 -0.0266 0.1331 -0.1198 3.1341 397 -0.0090 -0.0322 0.0443 -0.7371 398 -0.0401 0.1443 -0.1038 -0.0990 399 -0.0051 -0.0245 0.0218 1.8149 400 0.0056 0.1188 -0.1162 -1.9339 401 -0.0003 0.0011 -0.0019 0.2726 402 0.0008 -0.0081 0.0099 -0.6185 403 0.0023 -0.0112 0.0094 -0.1162 404 0.0095 0.0114 -0.0186 -0.5416 405 -0.0002 -0.0011 0.0001 0.2900 406 -0.0023 0.0017 -0.0001 0.1621 407 0.0090 0.0098 -0.0270 1.9512 408 -0.0067 0.0011 0.0018 0.9202 409 0.0010 -0.0049 0.0025 0.3452 410 -0.0001 0.0018 0.0069 -2.0075 411 -0.0002 -0.0104 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541 -0.0007 0.0003 0.0006 -0.0002 542 -0.0004 0.0003 0.0000 0.0001 543 0.0000 -0.0067 -0.0112 0.0120 544 -0.0010 -0.0003 -0.0013 0.0017 545 -0.0012 0.0000 -0.0019 0.0021 546 -0.0003 -0.0125 0.0001 0.0085 547 -0.0002 -0.0130 -0.0384 0.0344 548 -0.0073 0.0002 0.0000 0.0047 549 0.0000 0.0000 -0.0011 0.0007 550 -0.0092 -0.0264 -0.0109 0.0310 551 -0.0212 -0.0074 -0.0033 0.0212 552 -0.0080 -0.0060 -0.0040 0.0120 553 0.0000 -0.0001 -0.0003 0.0003 554 0.0000 -0.0040 -0.0113 0.0102 555 0.0000 0.0002 0.0006 -0.0005 556 0.0000 -0.0055 -0.0118 0.0115 557 0.0003 -0.0001 -0.0002 0.0000 558 0.0000 -0.0020 -0.0047 0.0044 559 -0.0004 -0.0098 -0.0081 0.0122 560 -0.0001 -0.0102 -0.0104 0.0137 561 -0.0008 -0.0042 -0.0020 0.0047 562 -0.0001 -0.0039 -0.0032 0.0048 563 -0.0018 -0.0072 -0.0028 0.0079 564 0.0000 -0.0010 -0.0017 0.0017 565 -0.0042 -0.0333 -0.0152 0.0351 566 -0.0035 -0.0252 -0.0115 0.0268 567 -0.0105 -0.0020 -0.0007 0.0087 568 0.0000 -0.0006 -0.0012 0.0012 569 -0.0192 -0.0020 -0.0011 0.0149 570 0.0000 -0.0011 -0.0018 0.0020 571 -0.0017 -0.0016 -0.0001 0.0023 572 -0.0001 -0.0131 -0.0300 0.0288 573 0.0004 -0.0019 -0.0014 0.0020 574 -0.0001 -0.0008 -0.0009 0.0012 575 -0.0063 -0.0033 -0.0018 0.0076 576 -0.0004 -0.0048 -0.0023 0.0050 577 -0.0041 0.0000 0.0001 0.0026 578 -0.0146 -0.0320 -0.0135 0.0401 579 0.0000 -0.0014 -0.0047 0.0041 580 0.0000 -0.0073 -0.0169 0.0161 581 -0.0031 -0.0026 -0.0024 0.0054 582 -0.0382 -0.0011 -0.0019 0.0275 583 -0.0002 -0.0006 -0.0001 0.0006 584 0.0000 0.0001 0.0003 -0.0003 585 -0.0353 -0.0281 -0.0120 0.0502 586 -0.0010 -0.0021 -0.0010 0.0027 587 -0.0077 -0.0046 -0.0021 0.0096 588 -0.0100 -0.0008 -0.0003 0.0074 589 0.0000 0.0001 -0.0002 0.0001 590 0.0000 -0.0012 -0.0026 0.0026 591 -0.0011 -0.0114 -0.0049 0.0116 592 0.0000 -0.0041 -0.0063 0.0070 593 0.0001 0.0000 -0.0026 0.0016 594 -0.0001 -0.0310 -0.0740 0.0701 595 -0.0045 -0.0005 -0.0004 0.0036 596 -0.0015 -0.0034 -0.0005 0.0036 597 -0.0001 -0.0063 -0.0178 0.0162 598 0.0000 -0.0054 -0.0023 0.0052 599 -0.0242 -0.0338 -0.0093 0.0449 600 -0.0001 -0.0015 -0.0065 0.0054 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 1.7776 eV 697.48 nm f=0.0025 45 -> 47 0.66310 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 2.0415 eV 607.32 nm f=0.0329 45 -> 46 -0.43401 45 -> 48 0.49652 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.4523 eV 505.58 nm f=0.1075 43 -> 46 -0.12246 43 -> 48 -0.11020 44 -> 46 0.13406 45 -> 46 0.39413 45 -> 48 0.40950 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.9396 eV 421.77 nm f=0.2274 43 -> 46 0.10115 44 -> 46 0.10931 44 -> 48 0.12443 45 -> 49 0.60283 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.9651 eV 418.14 nm f=0.0025 45 -> 50 0.67994 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 3.2302 eV 383.83 nm f=0.0347 40 -> 46 0.13225 43 -> 46 -0.14801 43 -> 48 0.27901 44 -> 46 0.53997 44 -> 48 -0.18568 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 3.4142 eV 363.14 nm f=0.0205 36 -> 46 0.10768 36 -> 48 -0.13029 37 -> 46 0.12670 37 -> 48 -0.10878 40 -> 48 0.23396 43 -> 46 -0.17854 43 -> 48 -0.16280 44 -> 46 0.18673 44 -> 48 0.48168 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.4418 eV 360.23 nm f=0.0003 35 -> 48 -0.12988 42 -> 46 0.64061 42 -> 48 -0.16833 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.4726 eV 357.04 nm f=0.0038 36 -> 46 0.10171 37 -> 46 -0.15960 40 -> 46 0.29195 40 -> 48 -0.22349 41 -> 46 0.40754 41 -> 48 -0.25981 43 -> 46 -0.18281 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.4788 eV 356.40 nm f=0.0000 40 -> 47 0.11034 43 -> 47 0.15061 44 -> 47 0.64655 Excited state symmetry could not be determined. Excited State 11: Singlet-?Sym 3.5014 eV 354.10 nm f=0.0060 38 -> 46 0.39236 38 -> 48 -0.33423 40 -> 46 -0.16589 42 -> 48 0.12543 43 -> 46 -0.29696 Excited state symmetry could not be determined. Excited State 12: Singlet-?Sym 3.5045 eV 353.78 nm f=0.0099 38 -> 46 0.28834 38 -> 48 -0.24909 40 -> 46 0.22451 43 -> 46 0.40578 44 -> 46 0.10469 Excited state symmetry could not be determined. Excited State 13: Singlet-?Sym 3.5558 eV 348.68 nm f=0.0001 35 -> 46 -0.16281 38 -> 48 0.12645 42 -> 46 0.18947 42 -> 48 0.61587 Excited state symmetry could not be determined. Excited State 14: Singlet-?Sym 3.5709 eV 347.21 nm f=0.0083 36 -> 48 -0.17975 37 -> 46 0.17447 37 -> 48 -0.14221 40 -> 46 -0.34159 41 -> 46 0.42074 43 -> 46 0.18794 43 -> 48 0.18609 Excited state symmetry could not be determined. Excited State 15: Singlet-?Sym 3.6033 eV 344.08 nm f=0.0066 36 -> 46 -0.22794 36 -> 48 0.21056 40 -> 46 -0.14874 40 -> 48 -0.13994 41 -> 46 0.27721 41 -> 48 0.40071 43 -> 48 -0.21223 Excited state symmetry could not be determined. Excited State 16: Singlet-?Sym 3.6217 eV 342.34 nm f=0.0000 39 -> 46 0.67953 Excited state symmetry could not be determined. Excited State 17: Singlet-?Sym 3.6265 eV 341.88 nm f=0.0005 43 -> 47 0.64313 44 -> 47 -0.17368 Excited state symmetry could not be determined. Excited State 18: Singlet-?Sym 3.6596 eV 338.79 nm f=0.0217 36 -> 48 -0.22950 37 -> 46 -0.27074 37 -> 48 0.20738 41 -> 48 0.30285 43 -> 48 0.36766 44 -> 48 0.18130 Excited state symmetry could not be determined. Excited State 19: Singlet-?Sym 3.6898 eV 336.01 nm f=0.0006 35 -> 46 0.13656 35 -> 48 -0.11403 39 -> 48 0.64897 Excited state symmetry could not be determined. Excited State 20: Singlet-?Sym 3.7138 eV 333.85 nm f=0.0077 36 -> 46 0.21322 36 -> 48 -0.10304 37 -> 46 0.26410 37 -> 48 -0.23982 40 -> 46 0.32180 40 -> 48 -0.15638 41 -> 48 0.35190 44 -> 46 -0.10655 44 -> 48 -0.10288 Excited state symmetry could not be determined. Excited State 21: Singlet-?Sym 3.7756 eV 328.38 nm f=0.0188 34 -> 46 -0.13000 36 -> 46 -0.32954 37 -> 48 -0.20142 40 -> 46 0.18728 40 -> 48 0.35900 40 -> 49 0.11623 41 -> 46 0.12165 43 -> 48 0.12353 44 -> 46 -0.15244 44 -> 49 0.13925 Excited state symmetry could not be determined. Excited State 22: Singlet-?Sym 3.7809 eV 327.92 nm f=0.0005 38 -> 46 0.44402 38 -> 48 0.51154 38 -> 49 0.11880 Excited state symmetry could not be determined. Excited State 23: Singlet-?Sym 3.8189 eV 324.66 nm f=0.0062 36 -> 46 0.42324 36 -> 48 0.24482 37 -> 46 -0.14650 37 -> 48 0.15065 40 -> 48 0.34790 44 -> 48 -0.13046 Excited state symmetry could not be determined. Excited State 24: Singlet-?Sym 3.8557 eV 321.56 nm f=0.0033 35 -> 47 -0.12283 36 -> 48 -0.11120 37 -> 46 -0.24284 37 -> 48 -0.25754 39 -> 47 -0.14950 42 -> 47 0.51417 Excited state symmetry could not be determined. Excited State 25: Singlet-?Sym 3.8651 eV 320.78 nm f=0.0120 34 -> 46 -0.10267 37 -> 46 0.34483 37 -> 48 0.39469 42 -> 47 0.32675 44 -> 49 0.19833 Excited state symmetry could not be determined. Excited State 26: Singlet-?Sym 3.8870 eV 318.97 nm f=0.0002 35 -> 46 -0.38677 35 -> 48 0.19183 39 -> 48 0.11482 40 -> 47 -0.16184 41 -> 47 0.44696 42 -> 48 -0.13331 Excited state symmetry could not be determined. Excited State 27: Singlet-?Sym 3.9013 eV 317.80 nm f=0.0000 35 -> 46 0.39199 35 -> 48 -0.16125 39 -> 48 -0.13768 40 -> 47 -0.17663 41 -> 47 0.44079 42 -> 48 0.13310 Excited state symmetry could not be determined. Excited State 28: Singlet-?Sym 3.9523 eV 313.70 nm f=0.0002 39 -> 47 0.65728 42 -> 47 0.15265 Excited state symmetry could not be determined. Excited State 29: Singlet-?Sym 3.9801 eV 311.51 nm f=0.0096 34 -> 46 -0.26215 34 -> 48 0.19675 36 -> 48 0.32323 37 -> 48 -0.11958 40 -> 48 -0.12714 43 -> 49 -0.19761 45 -> 51 0.32016 Excited state symmetry could not be determined. Excited State 30: Singlet-?Sym 3.9929 eV 310.51 nm f=0.0003 34 -> 47 0.11193 37 -> 47 0.43868 40 -> 47 0.47214 41 -> 47 0.16126 Excited state symmetry could not be determined. Excited State 31: Singlet-?Sym 4.0575 eV 305.57 nm f=0.0385 32 -> 46 0.14873 34 -> 46 0.24617 36 -> 46 0.17284 38 -> 47 -0.10006 40 -> 49 0.11855 44 -> 49 0.51141 45 -> 51 0.10723 Excited state symmetry could not be determined. Excited State 32: Singlet-?Sym 4.0796 eV 303.92 nm f=0.0004 35 -> 46 0.23584 35 -> 48 0.57458 37 -> 47 0.13071 42 -> 49 0.17391 Excited state symmetry could not be determined. Excited State 33: Singlet-?Sym 4.0820 eV 303.74 nm f=0.0262 29 -> 46 0.12127 32 -> 46 -0.18416 33 -> 46 -0.10589 34 -> 46 0.11569 34 -> 48 0.13704 36 -> 48 0.18873 37 -> 46 0.11556 38 -> 47 -0.13830 41 -> 49 -0.10309 43 -> 48 0.12276 43 -> 49 0.41116 44 -> 48 0.10122 45 -> 51 -0.10796 Excited state symmetry could not be determined. Excited State 34: Singlet-?Sym 4.1013 eV 302.31 nm f=0.0000 29 -> 47 0.10237 34 -> 47 -0.14231 35 -> 48 -0.12799 36 -> 47 -0.40755 37 -> 47 0.42401 40 -> 47 -0.23592 41 -> 47 -0.13300 Excited state symmetry could not be determined. Excited State 35: Singlet-?Sym 4.1348 eV 299.86 nm f=0.0860 32 -> 48 0.10371 34 -> 46 -0.23906 34 -> 48 0.32289 38 -> 47 0.22424 42 -> 50 0.10511 43 -> 48 -0.12585 44 -> 49 0.13855 45 -> 51 -0.29334 45 -> 52 -0.14253 Excited state symmetry could not be determined. Excited State 36: Singlet-?Sym 4.1527 eV 298.56 nm f=0.0218 31 -> 46 -0.13241 34 -> 48 -0.13343 38 -> 47 0.55032 43 -> 49 0.18448 45 -> 51 0.20509 Excited state symmetry could not be determined. Excited State 37: Singlet-?Sym 4.1674 eV 297.51 nm f=0.0001 32 -> 46 -0.22779 32 -> 48 0.21306 33 -> 46 0.41856 33 -> 48 -0.36408 36 -> 47 -0.11120 Excited state symmetry could not be determined. Excited State 38: Singlet-?Sym 4.1938 eV 295.63 nm f=0.0001 32 -> 47 0.12339 33 -> 46 0.12562 34 -> 47 0.15010 36 -> 47 0.47592 37 -> 47 0.27858 40 -> 47 -0.30255 Excited state symmetry could not be determined. Excited State 39: Singlet-?Sym 4.2129 eV 294.30 nm f=0.0113 31 -> 46 0.19137 32 -> 46 0.43860 33 -> 46 0.23782 36 -> 48 0.10653 44 -> 49 -0.22314 45 -> 51 -0.16857 Excited state symmetry could not be determined. Excited State 40: Singlet-?Sym 4.2590 eV 291.11 nm f=0.0010 31 -> 47 0.38496 32 -> 47 0.24477 33 -> 47 0.13156 42 -> 49 -0.29194 43 -> 50 -0.15067 44 -> 50 0.26964 45 -> 53 0.16708 Excited state symmetry could not be determined. Excited State 41: Singlet-?Sym 4.2644 eV 290.74 nm f=0.0002 27 -> 46 0.18308 30 -> 46 0.29370 31 -> 47 0.22624 32 -> 47 0.16502 33 -> 47 0.10180 35 -> 46 -0.15926 35 -> 49 -0.12458 42 -> 49 0.43418 Excited state symmetry could not be determined. Excited State 42: Singlet-?Sym 4.2787 eV 289.77 nm f=0.1059 27 -> 47 -0.12468 28 -> 47 -0.15968 30 -> 47 -0.15079 31 -> 46 0.28094 34 -> 46 -0.16538 36 -> 48 -0.12429 43 -> 48 -0.13993 43 -> 49 0.31577 45 -> 51 0.24329 45 -> 52 0.21357 Excited state symmetry could not be determined. Excited State 43: Singlet-?Sym 4.3009 eV 288.28 nm f=0.0297 28 -> 47 -0.13525 30 -> 47 -0.10679 31 -> 46 0.36440 32 -> 46 -0.22159 32 -> 48 0.20684 33 -> 46 -0.14755 34 -> 46 0.17809 34 -> 48 -0.11269 38 -> 47 0.15160 40 -> 49 -0.12956 42 -> 50 -0.10946 43 -> 48 0.12501 43 -> 49 -0.10818 Excited state symmetry could not be determined. Excited State 44: Singlet-?Sym 4.3056 eV 287.96 nm f=0.0013 28 -> 46 -0.12685 31 -> 47 -0.18487 32 -> 46 0.12583 33 -> 46 -0.17213 33 -> 48 -0.15018 39 -> 49 -0.12022 42 -> 49 0.15106 43 -> 50 -0.28699 44 -> 50 0.41905 Excited state symmetry could not be determined. Excited State 45: Singlet-?Sym 4.3348 eV 286.02 nm f=0.0032 28 -> 46 0.29767 28 -> 48 0.10044 28 -> 49 -0.12126 30 -> 46 0.39701 31 -> 47 -0.13113 32 -> 47 -0.13026 33 -> 46 -0.16966 35 -> 49 0.10353 39 -> 49 0.20063 45 -> 53 -0.16987 Excited state symmetry could not be determined. Excited State 46: Singlet-?Sym 4.3392 eV 285.73 nm f=0.0334 27 -> 47 -0.14850 29 -> 46 -0.11096 30 -> 47 -0.12075 34 -> 46 0.19344 34 -> 48 0.36621 35 -> 47 -0.12600 37 -> 49 -0.10353 41 -> 49 -0.20304 42 -> 50 -0.19334 45 -> 51 0.10707 45 -> 52 -0.23860 Excited state symmetry could not be determined. Excited State 47: Singlet-?Sym 4.3572 eV 284.55 nm f=0.0001 30 -> 46 0.10894 31 -> 47 -0.12316 32 -> 46 -0.16399 32 -> 48 -0.21237 33 -> 46 0.30139 33 -> 48 0.40902 38 -> 49 -0.14000 43 -> 50 -0.20097 44 -> 50 0.17333 Excited state symmetry could not be determined. Excited State 48: Singlet-?Sym 4.3674 eV 283.89 nm f=0.0018 31 -> 46 -0.10412 36 -> 49 -0.11426 40 -> 49 -0.23791 41 -> 49 0.56220 43 -> 49 0.14547 45 -> 52 -0.14881 Excited state symmetry could not be determined. Excited State 49: Singlet-?Sym 4.3920 eV 282.30 nm f=0.0031 27 -> 47 0.12463 28 -> 47 -0.15358 32 -> 47 -0.17508 32 -> 48 -0.15468 33 -> 47 0.26651 33 -> 48 -0.13760 35 -> 47 0.47196 42 -> 47 0.15607 Excited state symmetry could not be determined. Excited State 50: Singlet-?Sym 4.4129 eV 280.96 nm f=0.0017 27 -> 46 -0.13456 30 -> 46 -0.17469 39 -> 49 0.56203 42 -> 49 0.25737 Excited state symmetry could not be determined. Excited State 51: Singlet-?Sym 4.4204 eV 280.48 nm f=0.0753 29 -> 46 0.11568 31 -> 46 -0.17688 31 -> 48 -0.17666 32 -> 48 0.34539 33 -> 48 0.16861 34 -> 46 0.13309 34 -> 48 0.13497 35 -> 47 0.13222 36 -> 48 -0.12067 39 -> 50 -0.11266 44 -> 48 -0.10621 45 -> 52 0.22690 Excited state symmetry could not be determined. Excited State 52: Singlet-?Sym 4.4455 eV 278.90 nm f=0.0009 27 -> 46 0.29961 27 -> 48 -0.13918 28 -> 46 0.29404 30 -> 46 -0.17563 30 -> 48 0.37486 38 -> 49 0.10750 43 -> 50 -0.18491 Excited state symmetry could not be determined. Excited State 53: Singlet-?Sym 4.4486 eV 278.70 nm f=0.0267 25 -> 46 0.10330 29 -> 48 0.10863 31 -> 48 0.13259 32 -> 48 -0.18834 34 -> 46 0.12248 34 -> 48 0.20384 35 -> 47 -0.10838 45 -> 51 -0.14686 45 -> 52 0.44187 Excited state symmetry could not be determined. Excited State 54: Singlet-?Sym 4.4649 eV 277.69 nm f=0.0010 26 -> 47 0.19952 29 -> 47 -0.16174 31 -> 47 0.34003 32 -> 47 -0.32817 33 -> 47 -0.16923 34 -> 47 0.15167 39 -> 49 -0.21205 40 -> 47 -0.11059 41 -> 50 -0.10108 43 -> 50 -0.16648 Excited state symmetry could not be determined. Excited State 55: Singlet-?Sym 4.5100 eV 274.91 nm f=0.0068 27 -> 46 -0.14732 28 -> 46 0.29905 34 -> 47 0.12914 39 -> 49 -0.11787 40 -> 50 0.12177 42 -> 49 0.11842 43 -> 50 0.35330 44 -> 50 0.16511 45 -> 53 0.31627 Excited state symmetry could not be determined. Excited State 56: Singlet-?Sym 4.5187 eV 274.38 nm f=0.0133 26 -> 46 -0.10541 26 -> 48 -0.12123 29 -> 46 0.44344 31 -> 48 0.10895 32 -> 48 -0.12827 36 -> 49 0.26221 38 -> 50 -0.12529 40 -> 49 0.12627 43 -> 49 -0.13205 Excited state symmetry could not be determined. Excited State 57: Singlet-?Sym 4.5424 eV 272.95 nm f=0.0065 27 -> 46 0.32878 28 -> 46 -0.25668 28 -> 48 -0.11128 30 -> 48 0.10202 32 -> 47 -0.11784 34 -> 47 0.23468 39 -> 49 0.16811 40 -> 50 0.22904 42 -> 49 -0.11550 43 -> 50 0.21923 44 -> 50 0.13912 Excited state symmetry could not be determined. Excited State 58: Singlet-?Sym 4.5790 eV 270.77 nm f=0.0038 27 -> 46 0.14032 27 -> 48 0.19463 28 -> 46 0.16005 28 -> 48 0.13846 30 -> 46 -0.10392 30 -> 48 -0.35545 38 -> 49 0.44156 40 -> 50 0.10198 Excited state symmetry could not be determined. Excited State 59: Singlet-?Sym 4.5895 eV 270.15 nm f=0.0107 28 -> 47 -0.26259 32 -> 47 0.13249 33 -> 47 -0.10897 37 -> 49 -0.22989 39 -> 50 -0.17795 42 -> 50 0.46285 Excited state symmetry could not be determined. Excited State 60: Singlet-?Sym 4.5898 eV 270.13 nm f=0.0212 27 -> 46 -0.11153 31 -> 47 -0.11589 32 -> 47 0.19293 33 -> 47 0.16170 34 -> 47 0.35990 36 -> 47 -0.15021 40 -> 50 0.14725 41 -> 50 -0.23331 42 -> 50 -0.11307 45 -> 53 -0.28006 Excited state symmetry could not be determined. Excited State 61: Singlet-?Sym 4.6001 eV 269.52 nm f=0.0004 29 -> 46 -0.18710 40 -> 49 0.50792 41 -> 49 0.22595 44 -> 49 -0.12438 Excited state symmetry could not be determined. Excited State 62: Singlet-?Sym 4.6107 eV 268.91 nm f=0.0422 27 -> 46 0.13960 31 -> 47 -0.15858 34 -> 47 0.32394 36 -> 47 -0.11199 38 -> 49 0.10700 40 -> 50 -0.33390 43 -> 50 -0.16551 45 -> 53 0.33592 Excited state symmetry could not be determined. Excited State 63: Singlet-?Sym 4.6396 eV 267.23 nm f=0.0040 27 -> 47 -0.18273 28 -> 47 0.25540 32 -> 47 -0.18945 33 -> 47 0.34105 35 -> 47 -0.13890 37 -> 49 -0.31050 38 -> 50 -0.13376 39 -> 50 0.14655 42 -> 50 0.16403 Excited state symmetry could not be determined. Excited State 64: Singlet-?Sym 4.6541 eV 266.40 nm f=0.0058 34 -> 47 0.15559 41 -> 50 0.62332 45 -> 53 -0.16225 Excited state symmetry could not be determined. Excited State 65: Singlet-?Sym 4.6717 eV 265.40 nm f=0.0371 26 -> 46 0.19390 29 -> 48 -0.13650 30 -> 47 -0.13192 33 -> 47 0.16504 35 -> 47 -0.14633 37 -> 49 0.45542 38 -> 50 0.13134 42 -> 50 0.18019 43 -> 49 -0.11457 Excited state symmetry could not be determined. Excited State 66: Singlet-?Sym 4.6928 eV 264.20 nm f=0.0013 25 -> 46 -0.14526 26 -> 46 -0.19989 28 -> 47 0.11674 29 -> 48 0.24141 38 -> 50 0.49084 39 -> 50 -0.22533 Excited state symmetry could not be determined. Excited State 67: Singlet-?Sym 4.7178 eV 262.80 nm f=0.0064 25 -> 46 -0.16635 28 -> 47 -0.20432 29 -> 48 0.19155 38 -> 50 0.16189 39 -> 50 0.53361 Excited state symmetry could not be determined. Excited State 68: Singlet-?Sym 4.7277 eV 262.25 nm f=0.0021 27 -> 46 -0.10461 27 -> 47 -0.21949 28 -> 47 0.27498 30 -> 46 0.13611 30 -> 47 -0.10969 30 -> 48 0.11491 32 -> 47 0.14241 33 -> 47 -0.25343 35 -> 47 0.30856 38 -> 49 0.18685 Excited state symmetry could not be determined. Excited State 69: Singlet-?Sym 4.7288 eV 262.19 nm f=0.0008 27 -> 46 -0.21816 27 -> 48 -0.11992 28 -> 46 -0.11816 28 -> 47 -0.14402 30 -> 46 0.28056 30 -> 48 0.19803 30 -> 49 0.12271 33 -> 47 0.12365 35 -> 47 -0.14660 38 -> 49 0.39485 Excited state symmetry could not be determined. Excited State 70: Singlet-?Sym 4.7382 eV 261.67 nm f=0.0335 26 -> 46 0.33082 26 -> 48 0.14148 27 -> 47 -0.13398 31 -> 46 -0.11680 31 -> 48 -0.12989 31 -> 49 -0.11964 36 -> 49 0.38961 39 -> 50 -0.10431 42 -> 50 -0.17882 45 -> 54 -0.15655 Excited state symmetry could not be determined. Excited State 71: Singlet-?Sym 4.7579 eV 260.59 nm f=0.0185 37 -> 50 0.62283 40 -> 50 -0.21721 45 -> 53 -0.12929 Excited state symmetry could not be determined. Excited State 72: Singlet-?Sym 4.7668 eV 260.10 nm f=0.0026 27 -> 47 0.11645 29 -> 46 -0.24907 29 -> 48 -0.21010 30 -> 47 0.11905 31 -> 48 0.11991 34 -> 49 0.13423 36 -> 49 0.39456 45 -> 54 0.21792 Excited state symmetry could not be determined. Excited State 73: Singlet-?Sym 4.8088 eV 257.83 nm f=0.0104 25 -> 47 -0.12634 26 -> 47 -0.12288 29 -> 47 0.16205 35 -> 49 -0.10462 36 -> 50 0.55190 37 -> 50 0.10798 40 -> 50 0.22727 Excited state symmetry could not be determined. Excited State 74: Singlet-?Sym 4.8524 eV 255.51 nm f=0.0533 24 -> 46 -0.10909 24 -> 48 0.10654 25 -> 46 0.12881 26 -> 46 0.20254 29 -> 46 0.10418 29 -> 48 -0.12128 31 -> 48 -0.14317 31 -> 49 -0.11557 36 -> 49 -0.15499 38 -> 50 0.17585 40 -> 49 0.12443 42 -> 50 -0.10978 45 -> 54 0.43223 Excited state symmetry could not be determined. Excited State 75: Singlet-?Sym 4.8896 eV 253.57 nm f=0.0265 24 -> 46 0.14530 24 -> 48 -0.18447 26 -> 48 0.12214 29 -> 48 0.21514 31 -> 46 0.10133 31 -> 48 -0.20401 32 -> 48 -0.11445 32 -> 49 0.13941 36 -> 49 0.11083 37 -> 49 0.15965 38 -> 50 -0.20052 45 -> 54 0.35686 Excited state symmetry could not be determined. Excited State 76: Singlet-?Sym 4.9064 eV 252.70 nm f=0.0004 25 -> 47 0.22532 26 -> 47 0.37441 29 -> 47 -0.35509 31 -> 47 -0.15755 32 -> 47 0.17870 35 -> 49 -0.15947 36 -> 50 0.20771 Excited state symmetry could not be determined. Excited State 77: Singlet-?Sym 4.9124 eV 252.39 nm f=0.0327 26 -> 46 0.14754 29 -> 48 0.16280 31 -> 48 0.47109 31 -> 49 0.13131 32 -> 48 0.16829 32 -> 49 0.12896 35 -> 50 0.10181 45 -> 54 0.16980 Excited state symmetry could not be determined. Excited State 78: Singlet-?Sym 4.9299 eV 251.50 nm f=0.0011 27 -> 46 0.13070 35 -> 46 -0.10018 35 -> 49 0.48306 36 -> 50 0.21863 45 -> 55 0.31326 Excited state symmetry could not be determined. Excited State 79: Singlet-?Sym 4.9350 eV 251.23 nm f=0.0137 24 -> 46 -0.10165 24 -> 48 0.13994 25 -> 48 0.11070 26 -> 46 0.16023 29 -> 46 0.14537 31 -> 46 0.19764 31 -> 48 -0.16440 31 -> 49 0.37028 32 -> 49 0.28966 33 -> 49 0.14168 35 -> 49 -0.10189 45 -> 54 -0.14427 Excited state symmetry could not be determined. Excited State 80: Singlet-?Sym 4.9509 eV 250.43 nm f=0.0013 35 -> 49 -0.29643 40 -> 50 -0.13415 45 -> 55 0.58116 Excited state symmetry could not be determined. Excited State 81: Singlet-?Sym 4.9910 eV 248.42 nm f=0.0178 24 -> 49 0.10355 25 -> 46 0.24718 25 -> 48 0.11449 26 -> 46 0.13279 27 -> 47 -0.10210 29 -> 48 0.20632 29 -> 49 0.11129 30 -> 47 0.10841 34 -> 49 0.36322 35 -> 50 -0.18051 45 -> 56 0.17655 Excited state symmetry could not be determined. Excited State 82: Singlet-?Sym 5.0160 eV 247.18 nm f=0.0082 24 -> 48 0.13122 26 -> 48 -0.11302 27 -> 47 -0.26611 28 -> 47 -0.12654 30 -> 47 0.43344 31 -> 49 -0.11605 34 -> 49 -0.16382 35 -> 50 0.29755 Excited state symmetry could not be determined. Excited State 83: Singlet-?Sym 5.0377 eV 246.11 nm f=0.0006 24 -> 47 0.12938 25 -> 47 -0.22806 26 -> 47 0.46783 29 -> 47 0.35519 34 -> 47 -0.15111 34 -> 50 -0.12800 Excited state symmetry could not be determined. Excited State 84: Singlet-?Sym 5.0655 eV 244.76 nm f=0.1442 27 -> 48 0.18420 28 -> 48 -0.11523 32 -> 49 -0.10806 32 -> 50 0.10865 33 -> 49 0.23626 34 -> 50 0.12366 36 -> 50 -0.22059 37 -> 50 0.20138 40 -> 50 0.25157 43 -> 50 -0.14911 44 -> 50 -0.21414 45 -> 55 0.18230 Excited state symmetry could not be determined. Excited State 85: Singlet-?Sym 5.0730 eV 244.40 nm f=0.0088 27 -> 47 0.12745 30 -> 47 -0.17113 34 -> 49 0.24503 35 -> 50 0.54264 Excited state symmetry could not be determined. Excited State 86: Singlet-?Sym 5.0907 eV 243.55 nm f=0.0099 27 -> 48 0.35858 27 -> 49 0.25409 28 -> 48 0.22404 28 -> 49 0.16774 30 -> 48 0.23498 30 -> 49 0.32179 Excited state symmetry could not be determined. Excited State 87: Singlet-?Sym 5.0978 eV 243.21 nm f=0.0341 25 -> 46 -0.24964 25 -> 48 -0.17546 26 -> 46 0.21458 26 -> 48 0.11347 26 -> 49 0.10104 29 -> 49 -0.16213 30 -> 47 0.10156 31 -> 49 0.26863 32 -> 49 -0.25915 33 -> 49 -0.15388 34 -> 49 0.21558 Excited state symmetry could not be determined. Excited State 88: Singlet-?Sym 5.1112 eV 242.57 nm f=0.0030 25 -> 46 0.11811 26 -> 46 0.11538 27 -> 47 0.19475 30 -> 47 -0.10392 31 -> 49 0.12621 32 -> 49 -0.19557 34 -> 49 -0.28512 45 -> 56 0.44512 Excited state symmetry could not be determined. Excited State 89: Singlet-?Sym 5.1195 eV 242.18 nm f=0.0076 27 -> 46 0.13194 27 -> 48 -0.36143 28 -> 48 0.46852 28 -> 49 0.21365 Excited state symmetry could not be determined. Excited State 90: Singlet-?Sym 5.1489 eV 240.80 nm f=0.0001 27 -> 46 -0.13407 27 -> 48 0.22563 27 -> 49 -0.20855 28 -> 46 -0.16886 28 -> 48 0.32544 28 -> 49 -0.16141 30 -> 46 -0.10313 30 -> 48 0.23111 30 -> 49 -0.29743 33 -> 49 0.15314 34 -> 50 -0.12965 Excited state symmetry could not be determined. Excited State 91: Singlet-?Sym 5.1617 eV 240.20 nm f=0.0036 25 -> 47 0.10596 27 -> 49 -0.14172 29 -> 47 0.11179 30 -> 49 -0.14042 32 -> 49 0.17055 33 -> 49 -0.32887 34 -> 50 0.46677 Excited state symmetry could not be determined. Excited State 92: Singlet-?Sym 5.1816 eV 239.28 nm f=0.0773 24 -> 46 -0.19563 25 -> 46 -0.28361 26 -> 48 -0.11775 31 -> 49 -0.25750 32 -> 49 0.21853 33 -> 49 0.11259 34 -> 49 0.13360 45 -> 56 0.36628 45 -> 58 -0.11803 Excited state symmetry could not be determined. Excited State 93: Singlet-?Sym 5.1941 eV 238.70 nm f=0.0072 24 -> 47 -0.11208 25 -> 47 0.35400 28 -> 49 -0.13387 29 -> 47 0.26586 32 -> 49 -0.18222 32 -> 50 -0.10269 33 -> 49 0.32196 34 -> 50 0.22496 35 -> 49 -0.11123 Excited state symmetry could not be determined. Excited State 94: Singlet-?Sym 5.2123 eV 237.87 nm f=0.0120 25 -> 46 0.12033 26 -> 46 -0.21865 26 -> 48 0.34475 27 -> 47 -0.19594 28 -> 47 -0.12921 29 -> 48 -0.18638 31 -> 49 0.11387 32 -> 49 0.10493 45 -> 56 0.23241 45 -> 57 0.19470 45 -> 58 0.11659 Excited state symmetry could not be determined. Excited State 95: Singlet-?Sym 5.2242 eV 237.33 nm f=0.0006 25 -> 47 0.19231 27 -> 49 -0.29216 28 -> 46 0.11777 28 -> 48 -0.10768 28 -> 49 0.47705 29 -> 47 0.10877 34 -> 50 -0.15601 35 -> 49 0.13033 Excited state symmetry could not be determined. Excited State 96: Singlet-?Sym 5.2663 eV 235.43 nm f=0.0549 25 -> 47 -0.34590 27 -> 49 -0.13851 28 -> 49 0.13664 29 -> 47 -0.18134 32 -> 49 -0.11585 32 -> 50 -0.11222 33 -> 49 0.20140 34 -> 50 0.34627 40 -> 50 -0.11228 Excited state symmetry could not be determined. Excited State 97: Singlet-?Sym 5.3236 eV 232.89 nm f=0.0004 24 -> 46 -0.21427 25 -> 48 0.16053 26 -> 48 0.16162 26 -> 49 0.11272 32 -> 50 -0.25145 33 -> 50 0.46271 45 -> 57 -0.19165 Excited state symmetry could not be determined. Excited State 98: Singlet-?Sym 5.3355 eV 232.38 nm f=0.0984 24 -> 46 0.23977 25 -> 46 0.13020 25 -> 48 -0.23396 26 -> 48 -0.21328 32 -> 50 -0.18420 33 -> 50 0.34754 45 -> 57 0.28819 Excited state symmetry could not be determined. Excited State 99: Singlet-?Sym 5.3626 eV 231.20 nm f=0.0690 24 -> 46 0.22488 25 -> 46 -0.16230 25 -> 48 0.48262 25 -> 49 0.12203 26 -> 48 -0.14595 45 -> 57 0.14713 45 -> 58 0.10043 Excited state symmetry could not be determined. Excited State 100: Singlet-?Sym 5.3757 eV 230.64 nm f=0.0324 27 -> 49 -0.10924 31 -> 50 -0.27662 32 -> 50 0.50374 33 -> 50 0.26381 Excited state symmetry could not be determined. Excited State 101: Singlet-?Sym 5.4048 eV 229.40 nm f=0.0278 24 -> 46 -0.19322 24 -> 48 -0.16366 26 -> 48 -0.27774 45 -> 58 0.51216 Excited state symmetry could not be determined. Excited State 102: Singlet-?Sym 5.4455 eV 227.68 nm f=0.0295 24 -> 46 -0.12188 25 -> 49 -0.15205 26 -> 46 -0.10466 26 -> 49 -0.27370 29 -> 49 0.43330 31 -> 49 0.16112 32 -> 49 -0.13036 43 -> 51 0.13390 45 -> 57 0.19094 45 -> 58 -0.10865 Excited state symmetry could not be determined. Excited State 103: Singlet-?Sym 5.4749 eV 226.46 nm f=0.0025 30 -> 49 0.11645 45 -> 59 0.67374 Excited state symmetry could not be determined. Excited State 104: Singlet-?Sym 5.4791 eV 226.28 nm f=0.0521 24 -> 46 -0.18785 24 -> 48 -0.27706 25 -> 48 0.10289 26 -> 49 0.11816 29 -> 49 -0.15662 30 -> 50 -0.12467 44 -> 51 -0.18745 44 -> 52 -0.14304 45 -> 56 -0.12042 45 -> 57 0.31698 45 -> 58 -0.17940 Excited state symmetry could not be determined. Excited State 105: Singlet-?Sym 5.5123 eV 224.92 nm f=0.0128 27 -> 49 -0.40683 28 -> 49 -0.21034 30 -> 49 0.42774 31 -> 50 0.12693 45 -> 59 -0.13793 Excited state symmetry could not be determined. Excited State 106: Singlet-?Sym 5.5391 eV 223.83 nm f=0.0146 43 -> 51 -0.14915 44 -> 51 0.59084 45 -> 57 0.18209 Excited state symmetry could not be determined. Excited State 107: Singlet-?Sym 5.5617 eV 222.92 nm f=0.0051 24 -> 47 0.64470 25 -> 47 0.17799 Excited state symmetry could not be determined. Excited State 108: Singlet-?Sym 5.5679 eV 222.68 nm f=0.0839 24 -> 48 0.22877 25 -> 48 -0.10180 26 -> 49 0.29749 27 -> 50 0.13770 29 -> 49 0.15612 30 -> 50 -0.17802 44 -> 52 0.24727 45 -> 57 0.26268 45 -> 58 0.21356 Excited state symmetry could not be determined. Excited State 109: Singlet-?Sym 5.6275 eV 220.32 nm f=0.0047 24 -> 49 0.12186 25 -> 49 -0.14736 26 -> 49 0.16800 27 -> 50 -0.17390 28 -> 50 -0.12458 30 -> 50 0.50769 43 -> 51 0.20657 Excited state symmetry could not be determined. Excited State 110: Singlet-?Sym 5.6507 eV 219.41 nm f=0.0164 24 -> 46 0.18935 24 -> 48 -0.17271 25 -> 49 -0.22379 26 -> 48 -0.11489 26 -> 49 0.22706 30 -> 50 -0.19836 44 -> 51 0.13982 45 -> 57 -0.18823 45 -> 60 0.30226 Excited state symmetry could not be determined. Excited State 111: Singlet-?Sym 5.6638 eV 218.90 nm f=0.0138 26 -> 50 0.11027 29 -> 50 0.61746 31 -> 50 -0.21471 Excited state symmetry could not be determined. Excited State 112: Singlet-?Sym 5.6976 eV 217.61 nm f=0.0275 25 -> 49 -0.18018 29 -> 49 -0.26842 30 -> 50 -0.14934 43 -> 51 0.44591 44 -> 52 0.12759 45 -> 60 -0.26982 Excited state symmetry could not be determined. Excited State 113: Singlet-?Sym 5.7213 eV 216.71 nm f=0.0096 24 -> 46 -0.13567 25 -> 49 0.23996 27 -> 50 -0.19288 29 -> 48 0.10528 29 -> 49 -0.11125 43 -> 51 0.15198 45 -> 58 -0.10449 45 -> 60 0.47119 Excited state symmetry could not be determined. Excited State 114: Singlet-?Sym 5.7326 eV 216.28 nm f=0.0724 24 -> 48 -0.15057 25 -> 49 0.25811 26 -> 48 0.13016 27 -> 50 0.17085 37 -> 51 0.10476 41 -> 51 0.12973 43 -> 51 0.34387 43 -> 52 0.18771 44 -> 52 -0.15025 45 -> 58 0.16377 Excited state symmetry could not be determined. Excited State 115: Singlet-?Sym 5.7423 eV 215.91 nm f=0.0379 29 -> 50 0.22917 31 -> 50 0.55570 32 -> 50 0.23437 33 -> 50 0.13276 42 -> 51 -0.10879 Excited state symmetry could not be determined. Excited State 116: Singlet-?Sym 5.7955 eV 213.93 nm f=0.0030 42 -> 51 0.66483 Excited state symmetry could not be determined. Excited State 117: Singlet-?Sym 5.8168 eV 213.15 nm f=0.0069 24 -> 48 -0.15377 25 -> 49 0.25511 26 -> 49 0.22299 27 -> 50 -0.15504 29 -> 49 0.19209 40 -> 51 -0.19460 41 -> 51 0.22956 43 -> 52 -0.14515 44 -> 52 0.14245 45 -> 58 -0.11175 45 -> 60 -0.22459 Excited state symmetry could not be determined. Excited State 118: Singlet-?Sym 5.8455 eV 212.10 nm f=0.0187 25 -> 49 -0.26614 40 -> 51 -0.24770 41 -> 51 0.52967 43 -> 52 0.10930 44 -> 52 -0.11949 Excited state symmetry could not be determined. Excited State 119: Singlet-?Sym 5.8843 eV 210.71 nm f=0.0022 39 -> 51 0.67743 Excited state symmetry could not be determined. Excited State 120: Singlet-?Sym 5.9029 eV 210.04 nm f=0.1942 24 -> 48 -0.17162 26 -> 49 -0.21666 27 -> 50 0.19062 37 -> 51 0.11008 43 -> 52 -0.16355 44 -> 52 0.45227 Excited state symmetry could not be determined. Excited State 121: Singlet-?Sym 5.9489 eV 208.41 nm f=0.0084 27 -> 50 0.13083 28 -> 50 0.62261 30 -> 50 0.20936 43 -> 52 -0.11474 Excited state symmetry could not be determined. Excited State 122: Singlet-?Sym 5.9755 eV 207.49 nm f=0.0039 24 -> 49 0.13607 27 -> 50 0.15007 28 -> 50 -0.13034 40 -> 51 0.37783 41 -> 51 0.22182 43 -> 52 -0.36712 44 -> 52 -0.16646 Excited state symmetry could not be determined. Excited State 123: Singlet-?Sym 6.0056 eV 206.45 nm f=0.0114 42 -> 52 -0.16190 44 -> 53 0.64152 45 -> 61 -0.11988 Excited state symmetry could not be determined. Excited State 124: Singlet-?Sym 6.0252 eV 205.78 nm f=0.0140 24 -> 49 -0.16248 27 -> 50 0.34956 28 -> 50 -0.14455 30 -> 50 0.10879 37 -> 51 -0.16641 37 -> 52 -0.13315 40 -> 51 -0.29061 41 -> 51 -0.13667 43 -> 52 -0.22926 44 -> 52 -0.10836 45 -> 62 0.14422 Excited state symmetry could not be determined. Excited State 125: Singlet-?Sym 6.0444 eV 205.12 nm f=0.0016 24 -> 50 0.11007 25 -> 50 0.12903 26 -> 50 -0.18131 38 -> 51 0.33136 42 -> 52 0.51045 44 -> 53 0.11275 Excited state symmetry could not be determined. Excited State 126: Singlet-?Sym 6.0539 eV 204.80 nm f=0.0059 24 -> 50 -0.18992 25 -> 50 -0.31149 26 -> 50 0.30747 38 -> 51 0.45328 41 -> 53 -0.11303 Excited state symmetry could not be determined. Excited State 127: Singlet-?Sym 6.0599 eV 204.60 nm f=0.0007 24 -> 50 -0.13428 25 -> 50 -0.24854 26 -> 50 0.22504 38 -> 51 -0.38309 42 -> 52 0.41115 Excited state symmetry could not be determined. Excited State 128: Singlet-?Sym 6.0925 eV 203.50 nm f=0.0081 37 -> 51 -0.19490 40 -> 51 0.16684 40 -> 52 -0.20074 41 -> 52 0.56363 Excited state symmetry could not be determined. Excited State 129: Singlet-?Sym 6.1063 eV 203.04 nm f=0.0525 37 -> 51 0.52641 37 -> 52 0.12833 40 -> 51 -0.11832 40 -> 52 0.10914 41 -> 52 0.27823 44 -> 52 -0.13048 Excited state symmetry could not be determined. Excited State 130: Singlet-?Sym 6.1266 eV 202.37 nm f=0.0110 24 -> 49 -0.32708 36 -> 51 0.48505 37 -> 52 -0.11003 40 -> 52 0.22567 45 -> 62 0.13616 Excited state symmetry could not be determined. Excited State 131: Singlet-?Sym 6.1449 eV 201.77 nm f=0.0011 24 -> 50 0.11841 25 -> 50 0.41826 26 -> 50 0.43972 29 -> 50 -0.10674 39 -> 52 0.11595 43 -> 53 -0.22188 Excited state symmetry could not be determined. Excited State 132: Singlet-?Sym 6.1567 eV 201.38 nm f=0.0005 39 -> 52 0.65546 43 -> 53 0.10437 Excited state symmetry could not be determined. Excited State 133: Singlet-?Sym 6.1953 eV 200.13 nm f=0.0004 24 -> 50 0.18828 26 -> 50 0.22881 29 -> 50 -0.11524 43 -> 53 0.58705 45 -> 61 -0.14416 Excited state symmetry could not be determined. Excited State 134: Singlet-?Sym 6.2100 eV 199.65 nm f=0.0958 27 -> 50 0.30858 30 -> 50 0.13167 36 -> 52 -0.10390 37 -> 52 0.12444 41 -> 52 -0.13146 42 -> 53 -0.10249 43 -> 52 0.29723 45 -> 58 -0.11496 45 -> 66 0.11521 Excited state symmetry could not be determined. Excited State 135: Singlet-?Sym 6.2151 eV 199.49 nm f=0.0254 24 -> 49 -0.13844 36 -> 51 -0.35000 37 -> 51 -0.11499 40 -> 51 0.17266 40 -> 52 0.45647 41 -> 52 0.10084 42 -> 53 -0.12182 45 -> 63 0.10898 Excited state symmetry could not be determined. Excited State 136: Singlet-?Sym 6.2533 eV 198.27 nm f=0.0034 24 -> 50 0.12329 40 -> 53 0.18707 45 -> 61 0.62968 Excited state symmetry could not be determined. Excited State 137: Singlet-?Sym 6.2544 eV 198.24 nm f=0.0039 24 -> 49 0.38453 36 -> 51 0.22142 37 -> 51 -0.16873 40 -> 51 -0.17328 40 -> 52 0.31309 41 -> 52 0.15252 45 -> 62 -0.10804 Excited state symmetry could not be determined. Excited State 138: Singlet-?Sym 6.3049 eV 196.65 nm f=0.0007 38 -> 52 0.67217 Excited state symmetry could not be determined. Excited State 139: Singlet-?Sym 6.3451 eV 195.40 nm f=0.0012 24 -> 50 0.35088 25 -> 50 -0.26135 35 -> 51 -0.34136 41 -> 53 0.32784 43 -> 53 -0.13634 Excited state symmetry could not be determined. Excited State 140: Singlet-?Sym 6.3550 eV 195.10 nm f=0.0113 35 -> 51 0.25688 37 -> 52 0.13954 42 -> 53 0.46889 45 -> 62 0.33665 Excited state symmetry could not be determined. Excited State 141: Singlet-?Sym 6.3563 eV 195.06 nm f=0.0049 24 -> 50 0.19538 25 -> 50 -0.12766 35 -> 51 0.50628 41 -> 53 0.16470 42 -> 53 -0.23327 45 -> 62 -0.17326 Excited state symmetry could not be determined. Excited State 142: Singlet-?Sym 6.3938 eV 193.91 nm f=0.0169 24 -> 50 -0.26156 25 -> 50 0.10348 40 -> 53 -0.28822 41 -> 53 0.48327 43 -> 53 0.14512 44 -> 55 -0.11376 Excited state symmetry could not be determined. Excited State 143: Singlet-?Sym 6.4090 eV 193.45 nm f=0.0246 36 -> 52 0.15828 37 -> 52 0.19925 39 -> 53 -0.10426 43 -> 54 -0.20097 44 -> 54 0.50709 44 -> 56 0.12484 45 -> 63 -0.21441 Excited state symmetry could not be determined. Excited State 144: Singlet-?Sym 6.4140 eV 193.30 nm f=0.0017 34 -> 51 0.26441 36 -> 52 0.30653 37 -> 52 0.36718 39 -> 53 0.23457 40 -> 52 -0.12859 42 -> 53 -0.12081 44 -> 54 -0.20165 Excited state symmetry could not be determined. Excited State 145: Singlet-?Sym 6.4241 eV 193.00 nm f=0.0162 36 -> 52 0.38086 37 -> 51 0.12941 37 -> 52 -0.34537 39 -> 53 0.27159 42 -> 53 0.15465 43 -> 52 0.12358 Excited state symmetry could not be determined. Excited State 146: Singlet-?Sym 6.4402 eV 192.52 nm f=0.0064 32 -> 51 -0.10841 34 -> 51 -0.11238 36 -> 52 -0.26985 37 -> 52 0.10263 39 -> 53 0.55325 45 -> 63 -0.17142 Excited state symmetry could not be determined. Excited State 147: Singlet-?Sym 6.4735 eV 191.53 nm f=0.0055 24 -> 49 -0.11980 34 -> 51 -0.11230 42 -> 53 0.15688 44 -> 54 0.14811 45 -> 62 -0.30702 45 -> 63 0.45538 45 -> 64 -0.20645 Excited state symmetry could not be determined. Excited State 148: Singlet-?Sym 6.4975 eV 190.82 nm f=0.0171 33 -> 51 0.10134 44 -> 55 0.65144 Excited state symmetry could not be determined. Excited State 149: Singlet-?Sym 6.5197 eV 190.17 nm f=0.0106 24 -> 50 -0.17362 35 -> 52 0.21381 40 -> 53 0.53674 41 -> 53 0.20842 45 -> 61 -0.10662 Excited state symmetry could not be determined. Excited State 150: Singlet-?Sym 6.5270 eV 189.95 nm f=0.0015 32 -> 51 -0.12916 34 -> 51 0.53509 36 -> 52 -0.16905 43 -> 54 0.13937 44 -> 54 0.23899 45 -> 63 0.16824 Excited state symmetry could not be determined. Excited State 151: Singlet-?Sym 6.5322 eV 189.80 nm f=0.0307 24 -> 49 0.11728 34 -> 51 -0.10549 34 -> 52 -0.10463 37 -> 52 -0.13124 38 -> 53 0.12700 42 -> 53 -0.19999 43 -> 54 -0.25338 44 -> 56 -0.20805 45 -> 62 0.30793 45 -> 63 0.27336 Excited state symmetry could not be determined. Excited State 152: Singlet-?Sym 6.5740 eV 188.60 nm f=0.0022 32 -> 51 -0.27658 33 -> 51 -0.26581 34 -> 51 -0.15785 36 -> 52 0.15502 38 -> 53 0.16293 43 -> 54 0.21931 45 -> 63 0.13735 45 -> 64 0.39206 Excited state symmetry could not be determined. Excited State 153: Singlet-?Sym 6.5815 eV 188.38 nm f=0.0204 24 -> 50 0.10923 32 -> 51 -0.30796 33 -> 51 0.41419 33 -> 52 0.11343 35 -> 51 -0.10523 35 -> 52 0.27220 40 -> 53 -0.11937 41 -> 53 -0.12464 Excited state symmetry could not be determined. Excited State 154: Singlet-?Sym 6.5928 eV 188.06 nm f=0.0072 32 -> 51 0.11992 38 -> 53 0.59543 43 -> 54 -0.18012 44 -> 54 -0.13714 44 -> 56 0.12693 Excited state symmetry could not be determined. Excited State 155: Singlet-?Sym 6.6237 eV 187.18 nm f=0.0032 32 -> 51 0.14458 33 -> 51 -0.27548 35 -> 52 0.56060 42 -> 54 0.13444 Excited state symmetry could not be determined. Excited State 156: Singlet-?Sym 6.6406 eV 186.71 nm f=0.0004 37 -> 53 0.68111 Excited state symmetry could not be determined. Excited State 157: Singlet-?Sym 6.6632 eV 186.07 nm f=0.0054 32 -> 51 0.35452 33 -> 51 0.18866 34 -> 52 0.11868 36 -> 52 -0.10755 43 -> 54 0.16451 44 -> 54 0.12657 44 -> 56 -0.28235 45 -> 64 0.33603 Excited state symmetry could not be determined. Excited State 158: Singlet-?Sym 6.6747 eV 185.75 nm f=0.0014 36 -> 53 0.67049 Excited state symmetry could not be determined. Excited State 159: Singlet-?Sym 6.7071 eV 184.86 nm f=0.0010 31 -> 51 0.50090 32 -> 51 0.12390 34 -> 52 -0.19053 43 -> 54 0.21778 44 -> 56 0.12637 45 -> 64 -0.12184 Excited state symmetry could not be determined. Excited State 160: Singlet-?Sym 6.7088 eV 184.81 nm f=0.0051 31 -> 51 -0.35958 37 -> 52 0.10743 38 -> 53 0.18486 43 -> 54 0.35827 43 -> 55 -0.13240 45 -> 64 -0.25908 Excited state symmetry could not be determined. Excited State 161: Singlet-?Sym 6.7295 eV 184.24 nm f=0.0022 42 -> 54 0.38935 42 -> 56 0.11988 43 -> 55 0.50393 Excited state symmetry could not be determined. Excited State 162: Singlet-?Sym 6.7386 eV 183.99 nm f=0.0014 42 -> 54 0.49032 42 -> 56 0.14060 43 -> 55 -0.40732 Excited state symmetry could not be determined. Excited State 163: Singlet-?Sym 6.7509 eV 183.65 nm f=0.0048 34 -> 52 -0.34883 37 -> 54 -0.10502 40 -> 54 0.29464 40 -> 56 0.11654 41 -> 54 0.42322 41 -> 56 0.14071 44 -> 56 -0.10738 Excited state symmetry could not be determined. Excited State 164: Singlet-?Sym 6.7664 eV 183.24 nm f=0.0322 29 -> 51 -0.11090 31 -> 51 -0.18818 32 -> 51 0.15584 32 -> 52 0.11801 34 -> 52 -0.20419 37 -> 54 0.10180 40 -> 54 -0.14609 44 -> 56 0.42756 45 -> 64 0.10545 45 -> 66 0.11302 Excited state symmetry could not be determined. Excited State 165: Singlet-?Sym 6.7977 eV 182.39 nm f=0.0027 34 -> 52 0.42851 35 -> 53 -0.11417 41 -> 54 0.39152 41 -> 56 0.11554 44 -> 56 0.12424 44 -> 57 -0.18172 Excited state symmetry could not be determined. Excited State 166: Singlet-?Sym 6.8067 eV 182.15 nm f=0.0000 30 -> 51 0.25870 38 -> 54 0.57488 38 -> 56 0.18931 Excited state symmetry could not be determined. Excited State 167: Singlet-?Sym 6.8379 eV 181.32 nm f=0.0176 30 -> 51 0.10111 35 -> 53 -0.43514 39 -> 54 0.10540 42 -> 55 0.46630 44 -> 56 -0.10612 Excited state symmetry could not be determined. Excited State 168: Singlet-?Sym 6.8448 eV 181.14 nm f=0.0046 30 -> 51 -0.11104 37 -> 54 -0.27697 39 -> 54 -0.13047 40 -> 54 0.39294 40 -> 56 0.16365 41 -> 54 -0.25754 43 -> 56 -0.11927 44 -> 56 0.13743 45 -> 66 0.10681 Excited state symmetry could not be determined. Excited State 169: Singlet-?Sym 6.8456 eV 181.12 nm f=0.0036 30 -> 51 0.36460 33 -> 51 0.10889 37 -> 54 -0.11296 38 -> 54 -0.18425 39 -> 54 0.40524 39 -> 56 0.10439 40 -> 54 0.10402 42 -> 55 -0.11190 Excited state symmetry could not be determined. Excited State 170: Singlet-?Sym 6.8734 eV 180.38 nm f=0.0000 27 -> 51 0.15084 28 -> 51 0.20035 30 -> 51 0.38465 32 -> 52 -0.12915 33 -> 51 -0.11950 33 -> 52 0.23944 38 -> 54 -0.12122 39 -> 54 -0.36604 Excited state symmetry could not be determined. Excited State 171: Singlet-?Sym 6.8965 eV 179.78 nm f=0.0003 27 -> 51 -0.22568 30 -> 51 -0.11917 32 -> 52 -0.15833 33 -> 52 0.45248 35 -> 53 -0.15803 39 -> 54 0.20911 41 -> 55 0.15017 42 -> 55 -0.17008 45 -> 65 0.11585 Excited state symmetry could not be determined. Excited State 172: Singlet-?Sym 6.8979 eV 179.74 nm f=0.0004 31 -> 51 0.11841 31 -> 52 -0.12097 32 -> 52 0.30600 35 -> 53 -0.23166 37 -> 54 0.32525 40 -> 54 0.18745 42 -> 55 -0.30985 Excited state symmetry could not be determined. Excited State 173: Singlet-?Sym 6.9045 eV 179.57 nm f=0.0035 32 -> 52 0.13247 33 -> 52 0.19105 35 -> 53 0.31784 37 -> 54 0.17967 39 -> 55 0.11564 40 -> 54 0.12460 42 -> 55 0.30466 43 -> 56 0.33126 Excited state symmetry could not be determined. Excited State 174: Singlet-?Sym 6.9082 eV 179.47 nm f=0.0003 33 -> 52 -0.12363 34 -> 53 0.18678 41 -> 55 0.62707 Excited state symmetry could not be determined. Excited State 175: Singlet-?Sym 6.9189 eV 179.20 nm f=0.0205 27 -> 51 -0.18127 28 -> 51 0.20725 32 -> 52 -0.18611 33 -> 52 -0.19452 37 -> 54 0.29543 39 -> 55 0.16165 40 -> 54 0.16321 43 -> 56 -0.26956 44 -> 57 -0.13952 45 -> 65 0.19850 Excited state symmetry could not be determined. Excited State 176: Singlet-?Sym 6.9215 eV 179.13 nm f=0.0104 27 -> 51 -0.22219 28 -> 51 0.33003 32 -> 52 0.24906 33 -> 52 -0.14098 37 -> 54 -0.17542 39 -> 54 -0.10926 43 -> 56 0.17643 45 -> 65 0.29119 Excited state symmetry could not be determined. Excited State 177: Singlet-?Sym 6.9513 eV 178.36 nm f=0.0094 29 -> 51 0.14016 32 -> 52 -0.31080 33 -> 52 -0.14411 35 -> 53 -0.12175 38 -> 55 0.14139 42 -> 55 -0.10082 43 -> 54 -0.10393 43 -> 56 0.37710 45 -> 66 0.22827 Excited state symmetry could not be determined. Excited State 178: Singlet-?Sym 6.9613 eV 178.10 nm f=0.0006 28 -> 51 0.30351 32 -> 53 -0.10611 34 -> 53 0.15374 36 -> 54 -0.21526 40 -> 55 0.42073 45 -> 65 -0.16719 Excited state symmetry could not be determined. Excited State 179: Singlet-?Sym 6.9676 eV 177.94 nm f=0.0019 28 -> 51 0.13352 36 -> 54 0.48291 36 -> 56 0.14461 38 -> 55 0.21996 39 -> 55 0.18903 40 -> 55 0.17672 41 -> 54 -0.10176 43 -> 56 0.10488 Excited state symmetry could not be determined. Excited State 180: Singlet-?Sym 6.9716 eV 177.84 nm f=0.0017 27 -> 51 -0.20220 28 -> 51 -0.31014 30 -> 51 0.13405 30 -> 52 0.11091 31 -> 53 0.10125 32 -> 53 0.10092 39 -> 54 -0.13755 40 -> 55 0.43411 44 -> 59 -0.14802 45 -> 65 0.17549 Excited state symmetry could not be determined. Excited State 181: Singlet-?Sym 6.9828 eV 177.56 nm f=0.0000 27 -> 51 -0.28191 32 -> 53 -0.13873 34 -> 53 0.48963 40 -> 55 -0.16207 41 -> 55 -0.10763 44 -> 59 0.14949 45 -> 65 -0.11649 Excited state symmetry could not be determined. Excited State 182: Singlet-?Sym 6.9979 eV 177.17 nm f=0.0002 36 -> 54 -0.10008 38 -> 55 -0.14963 39 -> 55 0.49426 44 -> 57 0.39925 Excited state symmetry could not be determined. Excited State 183: Singlet-?Sym 7.0035 eV 177.03 nm f=0.0010 27 -> 51 0.26260 31 -> 53 0.15802 32 -> 53 0.15981 34 -> 53 0.33365 37 -> 55 0.26841 41 -> 55 -0.15903 44 -> 59 -0.22601 45 -> 65 0.20216 Excited state symmetry could not be determined. Excited State 184: Singlet-?Sym 7.0165 eV 176.70 nm f=0.0050 29 -> 51 0.55906 31 -> 52 -0.10293 36 -> 54 0.14114 43 -> 56 -0.11123 43 -> 57 -0.13695 44 -> 58 0.10004 Excited state symmetry could not be determined. Excited State 185: Singlet-?Sym 7.0398 eV 176.12 nm f=0.0001 35 -> 54 0.11330 42 -> 54 -0.20294 42 -> 56 0.63562 Excited state symmetry could not be determined. Excited State 186: Singlet-?Sym 7.0498 eV 175.87 nm f=0.0013 26 -> 51 -0.12791 29 -> 51 0.14050 31 -> 52 0.12310 33 -> 53 0.12659 36 -> 54 -0.14608 38 -> 55 0.34562 39 -> 55 0.24352 41 -> 56 -0.21249 43 -> 57 0.11393 44 -> 57 -0.23131 Excited state symmetry could not be determined. Excited State 187: Singlet-?Sym 7.0635 eV 175.53 nm f=0.0053 34 -> 53 -0.11976 37 -> 55 0.60009 40 -> 55 0.11986 44 -> 59 0.19185 Excited state symmetry could not be determined. Excited State 188: Singlet-?Sym 7.0726 eV 175.30 nm f=0.0341 29 -> 51 -0.15250 31 -> 52 -0.21894 35 -> 53 0.11859 36 -> 54 -0.12015 37 -> 54 0.10855 38 -> 55 0.39237 43 -> 56 -0.15506 44 -> 57 0.19201 44 -> 58 -0.12576 45 -> 66 0.22390 Excited state symmetry could not be determined. Excited State 189: Singlet-?Sym 7.0825 eV 175.06 nm f=0.0046 29 -> 51 -0.13023 40 -> 56 -0.11542 41 -> 56 -0.28283 44 -> 57 0.12277 44 -> 58 0.55451 Excited state symmetry could not be determined. Excited State 190: Singlet-?Sym 7.0958 eV 174.73 nm f=0.0063 26 -> 51 0.11090 31 -> 52 0.14716 33 -> 53 0.13876 38 -> 55 0.10843 41 -> 54 -0.12730 41 -> 56 0.44603 44 -> 58 0.27090 45 -> 66 -0.24565 Excited state symmetry could not be determined. Excited State 191: Singlet-?Sym 7.1060 eV 174.48 nm f=0.0002 31 -> 53 -0.13664 34 -> 53 -0.10491 36 -> 55 0.53662 40 -> 55 -0.10165 44 -> 59 -0.31959 Excited state symmetry could not be determined. Excited State 192: Singlet-?Sym 7.1295 eV 173.90 nm f=0.0083 26 -> 51 0.16379 31 -> 52 0.27041 37 -> 54 0.10994 39 -> 55 -0.12954 40 -> 56 0.34273 41 -> 56 -0.27266 43 -> 57 -0.17695 44 -> 57 0.15232 44 -> 58 -0.12167 45 -> 66 -0.12823 Excited state symmetry could not be determined. Excited State 193: Singlet-?Sym 7.1395 eV 173.66 nm f=0.0112 29 -> 52 -0.18469 31 -> 52 0.44176 32 -> 52 0.10388 40 -> 54 0.12705 40 -> 56 -0.32689 45 -> 66 0.19165 Excited state symmetry could not be determined. Excited State 194: Singlet-?Sym 7.1480 eV 173.45 nm f=0.0016 27 -> 51 0.14190 30 -> 52 0.45001 32 -> 53 -0.21828 33 -> 53 -0.12534 35 -> 54 -0.19350 39 -> 54 -0.11934 39 -> 56 0.29196 44 -> 59 -0.10720 Excited state symmetry could not be determined. Excited State 195: Singlet-?Sym 7.1523 eV 173.35 nm f=0.0009 30 -> 52 -0.15448 32 -> 53 0.25480 33 -> 53 0.15262 35 -> 54 -0.14729 36 -> 55 0.17167 39 -> 54 -0.11867 39 -> 56 0.46170 44 -> 59 0.25505 Excited state symmetry could not be determined. Excited State 196: Singlet-?Sym 7.1609 eV 173.14 nm f=0.0009 27 -> 52 -0.10861 28 -> 51 0.11644 30 -> 52 0.40009 32 -> 53 0.36543 33 -> 53 0.20000 39 -> 56 -0.23377 44 -> 59 0.16222 45 -> 65 -0.11036 Excited state symmetry could not be determined. Excited State 197: Singlet-?Sym 7.1740 eV 172.82 nm f=0.0093 26 -> 51 -0.17466 29 -> 52 -0.11515 32 -> 53 0.19711 33 -> 53 -0.34165 34 -> 54 0.12396 40 -> 54 -0.15723 40 -> 56 0.35327 41 -> 56 0.11561 44 -> 58 0.14635 45 -> 66 0.12416 Excited state symmetry could not be determined. Excited State 198: Singlet-?Sym 7.1799 eV 172.68 nm f=0.0008 30 -> 52 0.13566 35 -> 54 0.55198 35 -> 56 0.17650 38 -> 56 0.12619 39 -> 56 0.24783 42 -> 56 -0.12856 Excited state symmetry could not be determined. Excited State 199: Singlet-?Sym 7.1986 eV 172.23 nm f=0.0224 27 -> 51 0.10216 31 -> 53 0.37038 32 -> 53 -0.17146 36 -> 55 0.31615 38 -> 56 0.16098 39 -> 56 -0.14534 44 -> 59 0.27968 45 -> 65 0.12625 Excited state symmetry could not be determined. Excited State 200: Singlet-?Sym 7.2032 eV 172.12 nm f=0.0104 26 -> 51 0.12568 43 -> 57 0.56251 43 -> 58 -0.23540 44 -> 57 0.11784 45 -> 66 0.17058 Excited state symmetry could not be determined. Excited State 201: Singlet-?Sym 7.2246 eV 171.61 nm f=0.0001 31 -> 53 -0.15902 35 -> 54 -0.11295 38 -> 54 -0.21179 38 -> 56 0.61023 Excited state symmetry could not be determined. Excited State 202: Singlet-?Sym 7.2431 eV 171.18 nm f=0.0271 25 -> 51 0.27016 26 -> 51 0.34486 29 -> 52 0.31945 31 -> 52 0.15481 34 -> 54 0.12946 37 -> 56 -0.10894 43 -> 58 0.12362 44 -> 57 -0.13706 45 -> 66 0.18161 Excited state symmetry could not be determined. Excited State 203: Singlet-?Sym 7.2493 eV 171.03 nm f=0.0123 25 -> 51 0.16637 26 -> 51 -0.23793 30 -> 53 -0.13753 32 -> 53 -0.19844 33 -> 53 0.35339 36 -> 56 0.12163 38 -> 55 -0.13812 40 -> 56 0.16073 45 -> 66 0.12786 Excited state symmetry could not be determined. Excited State 204: Singlet-?Sym 7.2542 eV 170.91 nm f=0.0423 27 -> 51 -0.14301 27 -> 52 -0.22651 28 -> 52 0.30818 31 -> 53 0.39294 43 -> 59 0.19048 45 -> 65 -0.20509 Excited state symmetry could not be determined. Excited State 205: Singlet-?Sym 7.2697 eV 170.55 nm f=0.0101 26 -> 51 -0.32539 29 -> 52 0.39491 30 -> 53 -0.17504 36 -> 56 -0.17455 37 -> 56 -0.11326 44 -> 60 0.10719 45 -> 66 -0.12344 Excited state symmetry could not be determined. Excited State 206: Singlet-?Sym 7.2837 eV 170.22 nm f=0.0039 25 -> 51 -0.11656 29 -> 52 0.22953 33 -> 53 -0.14298 34 -> 54 -0.23834 36 -> 54 -0.12703 36 -> 56 0.20479 37 -> 54 -0.11120 37 -> 56 0.44806 44 -> 60 -0.10313 Excited state symmetry could not be determined. Excited State 207: Singlet-?Sym 7.2860 eV 170.17 nm f=0.0014 27 -> 52 0.11263 28 -> 52 -0.11627 29 -> 53 -0.14408 34 -> 53 0.10624 42 -> 57 -0.14829 43 -> 59 0.61099 Excited state symmetry could not be determined. Excited State 208: Singlet-?Sym 7.3044 eV 169.74 nm f=0.0094 25 -> 51 0.12875 34 -> 54 0.36736 34 -> 56 0.12597 36 -> 56 -0.13876 37 -> 56 0.41807 44 -> 60 0.15480 Excited state symmetry could not be determined. Excited State 209: Singlet-?Sym 7.3083 eV 169.65 nm f=0.0001 27 -> 52 -0.26900 28 -> 52 -0.31910 42 -> 57 0.51628 43 -> 59 0.10391 Excited state symmetry could not be determined. Excited State 210: Singlet-?Sym 7.3144 eV 169.51 nm f=0.0006 27 -> 52 0.44275 28 -> 52 0.28607 42 -> 57 0.40514 Excited state symmetry could not be determined. Excited State 211: Singlet-?Sym 7.3207 eV 169.36 nm f=0.0003 29 -> 52 -0.13637 35 -> 55 0.24090 36 -> 56 0.16314 43 -> 57 0.17467 43 -> 58 0.48695 44 -> 60 0.24168 Excited state symmetry could not be determined. Excited State 212: Singlet-?Sym 7.3263 eV 169.23 nm f=0.0141 25 -> 51 0.27271 28 -> 53 0.15995 30 -> 53 0.12964 35 -> 55 0.10185 36 -> 56 0.28911 40 -> 57 -0.12445 41 -> 57 -0.26189 43 -> 58 -0.23686 44 -> 60 0.26547 Excited state symmetry could not be determined. Excited State 213: Singlet-?Sym 7.3378 eV 168.97 nm f=0.0048 27 -> 53 -0.16595 28 -> 53 0.13267 30 -> 53 -0.24682 35 -> 55 0.40795 41 -> 57 0.14505 42 -> 59 0.26722 43 -> 58 -0.18323 44 -> 60 -0.11367 Excited state symmetry could not be determined. Excited State 214: Singlet-?Sym 7.3584 eV 168.49 nm f=0.0088 35 -> 55 -0.16081 36 -> 56 0.25702 37 -> 56 -0.11769 37 -> 57 -0.10955 40 -> 57 0.26844 41 -> 57 0.46081 43 -> 58 -0.11899 44 -> 60 0.16899 Excited state symmetry could not be determined. Excited State 215: Singlet-?Sym 7.3707 eV 168.21 nm f=0.0031 25 -> 51 -0.27423 28 -> 53 -0.22691 29 -> 52 0.10157 30 -> 53 -0.18585 33 -> 54 0.13286 34 -> 54 0.18251 35 -> 55 0.13450 40 -> 57 -0.16047 42 -> 59 -0.13944 43 -> 58 -0.13545 44 -> 60 0.29098 Excited state symmetry could not be determined. Excited State 216: Singlet-?Sym 7.3744 eV 168.13 nm f=0.0197 27 -> 52 -0.24127 28 -> 52 0.32283 31 -> 53 -0.19911 32 -> 54 -0.17680 33 -> 54 0.25973 41 -> 59 -0.13898 45 -> 65 0.16583 Excited state symmetry could not be determined. Excited State 217: Singlet-?Sym 7.3956 eV 167.65 nm f=0.0002 26 -> 51 -0.10753 27 -> 53 0.13872 28 -> 53 -0.12004 30 -> 53 0.38136 35 -> 55 0.31693 36 -> 56 -0.19303 41 -> 57 0.19862 42 -> 59 -0.11594 Excited state symmetry could not be determined. Excited State 218: Singlet-?Sym 7.4056 eV 167.42 nm f=0.0086 27 -> 53 0.15130 34 -> 54 0.24567 35 -> 55 0.17693 36 -> 56 0.16658 40 -> 57 0.39193 41 -> 57 -0.22347 44 -> 60 -0.20997 Excited state symmetry could not be determined. Excited State 219: Singlet-?Sym 7.4119 eV 167.28 nm f=0.0175 27 -> 52 0.17168 28 -> 52 -0.13853 29 -> 53 0.10602 31 -> 53 0.10095 32 -> 54 -0.21997 33 -> 54 0.43176 33 -> 56 0.11078 39 -> 57 -0.16077 40 -> 59 -0.12384 41 -> 59 0.11255 42 -> 58 0.10800 45 -> 65 -0.11755 45 -> 67 0.10894 Excited state symmetry could not be determined. Excited State 220: Singlet-?Sym 7.4321 eV 166.82 nm f=0.0105 25 -> 51 -0.11062 27 -> 53 -0.14284 28 -> 53 0.12797 32 -> 54 0.22074 33 -> 54 0.11417 34 -> 54 -0.13762 36 -> 56 -0.18721 39 -> 59 -0.11388 40 -> 57 0.32365 40 -> 58 -0.11930 41 -> 57 -0.19583 41 -> 58 0.17359 43 -> 60 -0.12320 44 -> 60 0.18594 Excited state symmetry could not be determined. Excited State 221: Singlet-?Sym 7.4456 eV 166.52 nm f=0.0002 38 -> 57 -0.13391 42 -> 58 0.65949 Excited state symmetry could not be determined. Excited State 222: Singlet-?Sym 7.4496 eV 166.43 nm f=0.0040 25 -> 51 -0.31346 27 -> 53 -0.15671 28 -> 53 0.34456 29 -> 52 0.13514 30 -> 53 0.24088 34 -> 54 0.13073 36 -> 56 0.11258 40 -> 57 -0.16416 Excited state symmetry could not be determined. Excited State 223: Singlet-?Sym 7.4567 eV 166.27 nm f=0.0008 33 -> 54 -0.17134 38 -> 57 0.49215 39 -> 57 -0.39631 42 -> 58 0.12031 Excited state symmetry could not be determined. Excited State 224: Singlet-?Sym 7.4659 eV 166.07 nm f=0.0049 28 -> 53 -0.26550 29 -> 53 -0.12704 30 -> 53 0.13029 32 -> 54 0.17871 33 -> 55 -0.17669 34 -> 55 -0.12094 39 -> 59 0.11499 42 -> 59 0.47058 Excited state symmetry could not be determined. Excited State 225: Singlet-?Sym 7.4700 eV 165.98 nm f=0.0011 29 -> 53 0.36268 32 -> 55 0.13636 34 -> 55 0.41671 41 -> 59 -0.28022 42 -> 59 0.15066 Excited state symmetry could not be determined. Excited State 226: Singlet-?Sym 7.4758 eV 165.85 nm f=0.0001 34 -> 55 -0.13270 38 -> 57 0.42629 39 -> 57 0.49152 Excited state symmetry could not be determined. Excited State 227: Singlet-?Sym 7.4823 eV 165.70 nm f=0.0038 26 -> 52 0.12992 26 -> 53 -0.10905 29 -> 53 0.36571 32 -> 54 0.26418 34 -> 55 -0.30071 39 -> 57 -0.10480 43 -> 59 0.10750 43 -> 60 -0.12435 44 -> 60 -0.10395 Excited state symmetry could not be determined. Excited State 228: Singlet-?Sym 7.4853 eV 165.64 nm f=0.0049 26 -> 52 0.15839 27 -> 53 0.13652 28 -> 53 0.13330 29 -> 53 -0.26542 31 -> 54 -0.11004 32 -> 54 0.26262 33 -> 54 0.18514 34 -> 55 0.27051 41 -> 58 -0.11169 42 -> 59 -0.10494 43 -> 60 -0.14686 44 -> 60 -0.13138 Excited state symmetry could not be determined. Excited State 229: Singlet-?Sym 7.5019 eV 165.27 nm f=0.0004 25 -> 52 0.15302 26 -> 52 -0.14808 27 -> 53 0.26530 28 -> 53 0.15718 41 -> 57 0.10620 41 -> 58 0.51245 43 -> 60 0.10073 Excited state symmetry could not be determined. Excited State 230: Singlet-?Sym 7.5149 eV 164.98 nm f=0.0135 29 -> 53 0.12094 34 -> 55 0.21530 41 -> 59 0.56606 45 -> 67 -0.18328 Excited state symmetry could not be determined. Excited State 231: Singlet-?Sym 7.5250 eV 164.76 nm f=0.0048 26 -> 52 0.36202 27 -> 53 -0.31446 30 -> 53 0.12162 39 -> 59 0.11316 40 -> 58 -0.16888 41 -> 58 0.29680 42 -> 59 -0.10288 Excited state symmetry could not be determined. Excited State 232: Singlet-?Sym 7.5431 eV 164.37 nm f=0.0001 35 -> 54 -0.18463 35 -> 56 0.58436 39 -> 58 -0.11276 40 -> 59 -0.19698 Excited state symmetry could not be determined. Excited State 233: Singlet-?Sym 7.5469 eV 164.28 nm f=0.0052 28 -> 53 0.13160 32 -> 55 0.19976 33 -> 55 -0.32670 35 -> 55 0.11864 39 -> 59 0.41583 43 -> 60 -0.22467 Excited state symmetry could not be determined. Excited State 234: Singlet-?Sym 7.5619 eV 163.96 nm f=0.0009 32 -> 54 0.10196 36 -> 57 0.23792 37 -> 57 0.35982 40 -> 58 -0.23814 41 -> 58 -0.14492 43 -> 60 0.34361 Excited state symmetry could not be determined. Excited State 235: Singlet-?Sym 7.5643 eV 163.91 nm f=0.0018 35 -> 56 0.19599 39 -> 58 0.56934 40 -> 59 0.24073 Excited state symmetry could not be determined. Excited State 236: Singlet-?Sym 7.5692 eV 163.80 nm f=0.0027 29 -> 53 0.11094 32 -> 55 0.10465 39 -> 58 -0.32933 40 -> 59 0.48829 45 -> 67 0.17881 Excited state symmetry could not be determined. Excited State 237: Singlet-?Sym 7.5740 eV 163.70 nm f=0.0078 24 -> 51 0.15785 26 -> 52 -0.13692 34 -> 56 0.15235 36 -> 57 0.25226 37 -> 57 0.28029 40 -> 57 0.10614 40 -> 58 0.36826 40 -> 59 -0.10599 43 -> 60 -0.23165 Excited state symmetry could not be determined. Excited State 238: Singlet-?Sym 7.5811 eV 163.54 nm f=0.0104 26 -> 52 0.38126 27 -> 53 0.17132 28 -> 53 0.10387 33 -> 55 -0.15653 36 -> 57 0.25106 37 -> 57 -0.12311 40 -> 58 0.21203 43 -> 60 0.19037 Excited state symmetry could not be determined. Excited State 239: Singlet-?Sym 7.5930 eV 163.29 nm f=0.0030 24 -> 51 -0.22272 32 -> 54 -0.11615 32 -> 55 -0.11317 33 -> 55 0.27191 36 -> 57 0.42204 37 -> 57 -0.14464 40 -> 58 -0.18239 43 -> 60 -0.17692 Excited state symmetry could not be determined. Excited State 240: Singlet-?Sym 7.6070 eV 162.99 nm f=0.0213 24 -> 51 -0.10570 32 -> 55 -0.15637 33 -> 55 0.23763 34 -> 56 -0.10445 36 -> 57 -0.13708 39 -> 59 0.41800 40 -> 58 0.27903 43 -> 60 0.18838 Excited state symmetry could not be determined. Excited State 241: Singlet-?Sym 7.6188 eV 162.73 nm f=0.0062 27 -> 53 -0.11373 31 -> 55 0.12833 32 -> 55 -0.28407 33 -> 55 -0.27115 34 -> 55 0.17592 36 -> 57 0.14284 37 -> 57 -0.17403 45 -> 67 0.32766 Excited state symmetry could not be determined. Excited State 242: Singlet-?Sym 7.6220 eV 162.67 nm f=0.0075 26 -> 52 0.17068 27 -> 53 0.19625 31 -> 54 0.14373 32 -> 55 -0.25719 34 -> 55 0.10849 36 -> 57 -0.18099 37 -> 57 0.25964 42 -> 59 0.12133 43 -> 60 -0.13357 45 -> 67 0.22129 Excited state symmetry could not be determined. Excited State 243: Singlet-?Sym 7.6482 eV 162.11 nm f=0.0036 27 -> 54 -0.10550 30 -> 54 0.33047 32 -> 55 0.28076 33 -> 55 0.13658 38 -> 58 -0.24395 40 -> 59 -0.11496 42 -> 60 0.19006 45 -> 67 0.27636 Excited state symmetry could not be determined. Excited State 244: Singlet-?Sym 7.6582 eV 161.90 nm f=0.0166 30 -> 54 -0.28594 32 -> 55 0.18801 37 -> 59 0.11449 38 -> 58 0.28597 40 -> 59 -0.14232 42 -> 60 -0.10344 44 -> 61 0.25803 45 -> 67 0.32158 Excited state symmetry could not be determined. Excited State 245: Singlet-?Sym 7.6684 eV 161.68 nm f=0.0042 24 -> 51 0.14088 24 -> 52 0.31678 25 -> 52 0.48948 37 -> 57 -0.12038 41 -> 58 -0.11705 Excited state symmetry could not be determined. Excited State 246: Singlet-?Sym 7.6804 eV 161.43 nm f=0.0053 24 -> 51 0.33727 25 -> 52 -0.12833 29 -> 54 -0.15522 31 -> 54 0.24177 32 -> 54 0.11358 36 -> 58 -0.12364 37 -> 57 -0.14941 37 -> 58 0.18325 39 -> 59 0.11106 40 -> 58 -0.11205 43 -> 60 0.11876 44 -> 62 0.15752 44 -> 63 0.13986 Excited state symmetry could not be determined. Excited State 247: Singlet-?Sym 7.6864 eV 161.30 nm f=0.0000 26 -> 53 0.62857 29 -> 53 0.13626 32 -> 55 -0.12237 Excited state symmetry could not be determined. Excited State 248: Singlet-?Sym 7.6991 eV 161.04 nm f=0.0051 34 -> 54 -0.13803 34 -> 56 0.37170 38 -> 59 0.50218 43 -> 60 0.11888 Excited state symmetry could not be determined. Excited State 249: Singlet-?Sym 7.7011 eV 161.00 nm f=0.0027 34 -> 54 -0.12698 34 -> 56 0.46613 37 -> 58 -0.13288 38 -> 59 -0.39366 41 -> 60 0.13124 Excited state symmetry could not be determined. Excited State 250: Singlet-?Sym 7.7113 eV 160.78 nm f=0.0001 37 -> 59 -0.20263 38 -> 58 0.37748 42 -> 60 0.50905 Excited state symmetry could not be determined. Excited State 251: Singlet-?Sym 7.7218 eV 160.56 nm f=0.0024 25 -> 53 0.22649 37 -> 59 0.56587 42 -> 60 0.23370 44 -> 61 -0.11554 Excited state symmetry could not be determined. Excited State 252: Singlet-?Sym 7.7385 eV 160.22 nm f=0.0001 25 -> 53 -0.13724 30 -> 54 0.30044 35 -> 57 0.16194 37 -> 59 0.15920 38 -> 58 0.38822 42 -> 60 -0.21301 44 -> 61 -0.24747 Excited state symmetry could not be determined. Excited State 253: Singlet-?Sym 7.7406 eV 160.17 nm f=0.0084 24 -> 51 -0.12427 25 -> 52 0.11378 31 -> 54 0.47335 32 -> 54 0.19174 32 -> 56 -0.12984 33 -> 54 0.10852 37 -> 58 -0.20265 41 -> 60 0.16447 Excited state symmetry could not be determined. Excited State 254: Singlet-?Sym 7.7514 eV 159.95 nm f=0.0004 25 -> 53 0.27285 30 -> 54 0.20750 35 -> 57 -0.24573 36 -> 59 0.31978 38 -> 58 0.16506 42 -> 60 -0.18438 44 -> 61 0.28257 Excited state symmetry could not be determined. Excited State 255: Singlet-?Sym 7.7580 eV 159.81 nm f=0.0020 24 -> 51 -0.17058 31 -> 54 0.17062 37 -> 57 0.13602 37 -> 58 0.57509 44 -> 62 -0.15334 Excited state symmetry could not be determined. Excited State 256: Singlet-?Sym 7.7701 eV 159.56 nm f=0.0034 31 -> 54 -0.15226 34 -> 56 -0.11631 37 -> 58 0.10746 40 -> 60 -0.20095 41 -> 60 0.59941 Excited state symmetry could not be determined. Excited State 257: Singlet-?Sym 7.7736 eV 159.49 nm f=0.0003 25 -> 53 0.18314 33 -> 56 0.17914 35 -> 57 0.56806 36 -> 59 0.18399 Excited state symmetry could not be determined. Excited State 258: Singlet-?Sym 7.7858 eV 159.24 nm f=0.0011 23 -> 47 0.10808 25 -> 53 0.45600 36 -> 59 -0.42842 37 -> 59 -0.13975 44 -> 61 -0.10943 Excited state symmetry could not be determined. Excited State 259: Singlet-?Sym 7.7958 eV 159.04 nm f=0.0024 29 -> 54 0.23403 32 -> 56 -0.11282 34 -> 57 -0.10027 36 -> 58 0.52400 37 -> 58 0.12802 44 -> 62 0.18568 44 -> 63 0.11406 Excited state symmetry could not be determined. Excited State 260: Singlet-?Sym 7.8087 eV 158.78 nm f=0.0002 32 -> 56 -0.27183 33 -> 54 -0.14541 33 -> 56 0.54477 35 -> 57 -0.16887 39 -> 60 0.11525 Excited state symmetry could not be determined. Excited State 261: Singlet-?Sym 7.8202 eV 158.54 nm f=0.0029 25 -> 52 0.11300 27 -> 55 -0.10008 29 -> 54 -0.23389 30 -> 55 0.31269 32 -> 56 0.26111 36 -> 58 0.33901 40 -> 60 -0.16904 44 -> 62 -0.10688 44 -> 63 -0.10057 Excited state symmetry could not be determined. Excited State 262: Singlet-?Sym 7.8279 eV 158.39 nm f=0.0000 33 -> 56 -0.12061 39 -> 60 0.66363 Excited state symmetry could not be determined. Excited State 263: Singlet-?Sym 7.8562 eV 157.82 nm f=0.0044 23 -> 47 -0.30495 30 -> 54 0.10272 36 -> 59 -0.30858 37 -> 59 0.15153 43 -> 61 -0.14094 44 -> 61 0.34820 45 -> 67 -0.13182 45 -> 68 -0.11665 Excited state symmetry could not be determined. Excited State 264: Singlet-?Sym 7.8646 eV 157.65 nm f=0.0016 24 -> 52 0.35724 25 -> 52 -0.21462 29 -> 54 0.21424 30 -> 55 0.21853 32 -> 56 0.28013 33 -> 56 0.14435 44 -> 63 0.14274 Excited state symmetry could not be determined. Excited State 265: Singlet-?Sym 7.8673 eV 157.59 nm f=0.0094 29 -> 54 -0.12242 32 -> 56 0.14563 40 -> 60 0.57840 41 -> 60 0.19781 44 -> 62 0.11287 Excited state symmetry could not be determined. Excited State 266: Singlet-?Sym 7.8818 eV 157.30 nm f=0.0002 29 -> 55 -0.13454 31 -> 55 0.62496 32 -> 55 0.17514 Excited state symmetry could not be determined. Excited State 267: Singlet-?Sym 7.8937 eV 157.07 nm f=0.0041 24 -> 52 -0.18974 25 -> 52 0.13864 27 -> 55 0.10118 29 -> 54 0.18516 30 -> 55 -0.18777 31 -> 54 0.14994 31 -> 56 -0.12479 32 -> 56 0.29122 33 -> 56 0.15505 34 -> 57 -0.14440 44 -> 62 0.30893 Excited state symmetry could not be determined. Excited State 268: Singlet-?Sym 7.9099 eV 156.75 nm f=0.0135 24 -> 51 -0.20348 27 -> 55 -0.10907 30 -> 55 0.31114 32 -> 56 -0.13841 36 -> 58 -0.11541 44 -> 62 0.41879 Excited state symmetry could not be determined. Excited State 269: Singlet-?Sym 7.9148 eV 156.65 nm f=0.0550 23 -> 47 0.42928 26 -> 53 -0.11262 43 -> 61 -0.36265 44 -> 61 0.10266 45 -> 68 0.11066 Excited state symmetry could not be determined. Excited State 270: Singlet-?Sym 7.9218 eV 156.51 nm f=0.0007 24 -> 51 0.14925 24 -> 52 -0.22633 29 -> 54 0.28616 30 -> 55 0.26214 34 -> 57 -0.14446 35 -> 59 -0.23066 36 -> 58 -0.10834 36 -> 60 0.11716 37 -> 60 0.14447 44 -> 62 -0.17856 44 -> 63 -0.11799 44 -> 64 -0.17598 Excited state symmetry could not be determined. Excited State 271: Singlet-?Sym 7.9323 eV 156.30 nm f=0.0003 27 -> 54 0.38988 28 -> 54 0.39589 30 -> 54 0.25597 30 -> 56 -0.18314 38 -> 60 -0.21858 Excited state symmetry could not be determined. Excited State 272: Singlet-?Sym 7.9502 eV 155.95 nm f=0.0003 29 -> 54 0.10592 34 -> 57 0.55089 35 -> 59 -0.24954 43 -> 62 -0.14390 Excited state symmetry could not be determined. Excited State 273: Singlet-?Sym 7.9620 eV 155.72 nm f=0.0031 24 -> 53 -0.17441 29 -> 55 0.59121 31 -> 55 0.12855 43 -> 61 0.10733 Excited state symmetry could not be determined. Excited State 274: Singlet-?Sym 7.9663 eV 155.64 nm f=0.0000 27 -> 54 0.18275 28 -> 54 0.10637 38 -> 60 0.62592 Excited state symmetry could not be determined. Excited State 275: Singlet-?Sym 7.9728 eV 155.51 nm f=0.0000 27 -> 54 -0.31453 28 -> 54 0.44628 29 -> 55 -0.14686 35 -> 58 0.35946 Excited state symmetry could not be determined. Excited State 276: Singlet-?Sym 7.9895 eV 155.18 nm f=0.0172 23 -> 47 -0.14632 24 -> 53 0.41751 25 -> 53 0.17959 29 -> 55 0.22369 40 -> 61 -0.16250 41 -> 61 -0.12114 43 -> 61 -0.29304 Excited state symmetry could not be determined. Excited State 277: Singlet-?Sym 7.9944 eV 155.09 nm f=0.0019 27 -> 54 0.16039 28 -> 54 -0.12991 35 -> 58 0.28507 35 -> 59 0.38229 37 -> 60 0.35619 44 -> 63 0.16202 Excited state symmetry could not be determined. Excited State 278: Singlet-?Sym 7.9965 eV 155.05 nm f=0.0007 27 -> 54 0.24741 28 -> 54 -0.18712 35 -> 58 0.47168 35 -> 59 -0.24630 37 -> 60 -0.22341 Excited state symmetry could not be determined. Excited State 279: Singlet-?Sym 8.0162 eV 154.67 nm f=0.0025 29 -> 54 -0.13524 29 -> 56 0.13671 35 -> 59 -0.23910 36 -> 60 -0.24705 37 -> 60 0.44668 43 -> 62 0.17975 43 -> 63 0.11073 44 -> 64 0.11285 Excited state symmetry could not be determined. Excited State 280: Singlet-?Sym 8.0438 eV 154.14 nm f=0.0214 23 -> 47 0.12085 24 -> 53 0.41284 34 -> 59 0.19786 43 -> 61 0.41153 44 -> 61 0.11716 Excited state symmetry could not be determined. Excited State 281: Singlet-?Sym 8.0519 eV 153.98 nm f=0.0035 23 -> 46 0.13564 31 -> 56 0.36916 32 -> 56 0.14485 34 -> 57 -0.15793 34 -> 58 0.17834 36 -> 60 -0.16533 37 -> 60 0.10343 43 -> 62 -0.35008 43 -> 63 -0.10654 44 -> 64 -0.10125 Excited state symmetry could not be determined. Excited State 282: Singlet-?Sym 8.0615 eV 153.80 nm f=0.0067 31 -> 56 0.36339 36 -> 60 0.42544 43 -> 62 0.12470 44 -> 63 -0.25824 Excited state symmetry could not be determined. Excited State 283: Singlet-?Sym 8.0769 eV 153.51 nm f=0.0065 23 -> 46 0.15578 27 -> 54 0.10899 30 -> 56 0.31554 31 -> 56 0.25355 32 -> 57 0.12375 34 -> 58 -0.12248 36 -> 60 -0.14401 37 -> 60 -0.11065 43 -> 62 0.29363 44 -> 63 0.15678 Excited state symmetry could not be determined. Excited State 284: Singlet-?Sym 8.0779 eV 153.49 nm f=0.0039 23 -> 46 -0.11950 27 -> 54 0.14903 27 -> 56 -0.13704 30 -> 56 0.42653 31 -> 56 -0.18227 33 -> 57 -0.20041 43 -> 62 -0.21706 44 -> 63 -0.11429 Excited state symmetry could not be determined. Excited State 285: Singlet-?Sym 8.0829 eV 153.39 nm f=0.0082 23 -> 46 0.26336 29 -> 54 -0.13438 31 -> 56 -0.15533 34 -> 57 -0.10098 35 -> 59 -0.16961 36 -> 60 0.35232 44 -> 63 0.28255 44 -> 64 0.17565 Excited state symmetry could not be determined. Excited State 286: Singlet-?Sym 8.1064 eV 152.95 nm f=0.0016 23 -> 46 0.36632 29 -> 56 0.11572 32 -> 57 0.16002 33 -> 57 0.27877 42 -> 61 0.22244 43 -> 63 0.16207 44 -> 63 -0.15329 Excited state symmetry could not be determined. Excited State 287: Singlet-?Sym 8.1074 eV 152.93 nm f=0.0003 23 -> 46 -0.10842 30 -> 56 0.15441 32 -> 57 -0.32391 33 -> 57 0.46067 34 -> 59 -0.24765 Excited state symmetry could not be determined. Excited State 288: Singlet-?Sym 8.1128 eV 152.83 nm f=0.0150 32 -> 57 -0.23769 42 -> 61 0.57542 44 -> 63 0.11084 Excited state symmetry could not be determined. Excited State 289: Singlet-?Sym 8.1260 eV 152.58 nm f=0.0030 26 -> 54 -0.20086 29 -> 56 -0.13239 32 -> 57 -0.16870 34 -> 58 0.47821 34 -> 59 0.14956 43 -> 62 0.20919 Excited state symmetry could not be determined. Excited State 290: Singlet-?Sym 8.1294 eV 152.51 nm f=0.0148 24 -> 53 -0.20118 33 -> 57 0.21694 34 -> 59 0.53580 Excited state symmetry could not be determined. Excited State 291: Singlet-?Sym 8.1347 eV 152.41 nm f=0.0048 23 -> 46 -0.16436 26 -> 54 0.18254 27 -> 55 0.19450 28 -> 55 0.31027 30 -> 55 0.15242 32 -> 57 0.19900 34 -> 58 0.35652 44 -> 63 0.10670 44 -> 64 0.11054 Excited state symmetry could not be determined. Excited State 292: Singlet-?Sym 8.1411 eV 152.29 nm f=0.0079 23 -> 46 0.19127 26 -> 54 -0.13672 27 -> 55 0.21164 28 -> 55 0.42683 30 -> 55 0.15671 32 -> 57 -0.23686 32 -> 58 0.11036 33 -> 57 -0.10928 34 -> 58 -0.11397 44 -> 63 -0.14109 Excited state symmetry could not be determined. Excited State 293: Singlet-?Sym 8.1565 eV 152.01 nm f=0.0062 26 -> 54 -0.22914 27 -> 55 0.51020 28 -> 55 -0.21295 42 -> 61 0.14380 44 -> 64 -0.16272 Excited state symmetry could not be determined. Excited State 294: Singlet-?Sym 8.1595 eV 151.95 nm f=0.0025 34 -> 59 -0.11946 40 -> 61 -0.23282 41 -> 61 0.62061 42 -> 62 -0.10611 Excited state symmetry could not be determined. Excited State 295: Singlet-?Sym 8.1662 eV 151.83 nm f=0.0027 24 -> 54 0.12052 25 -> 54 0.10975 26 -> 54 -0.18407 27 -> 55 -0.19810 28 -> 55 0.33209 31 -> 58 -0.16487 32 -> 57 0.10569 32 -> 58 -0.22579 33 -> 58 -0.12579 44 -> 63 0.13686 44 -> 64 -0.26186 Excited state symmetry could not be determined. Excited State 296: Singlet-?Sym 8.1884 eV 151.41 nm f=0.0058 25 -> 54 0.17416 26 -> 54 -0.28350 27 -> 55 -0.15105 31 -> 58 0.21524 32 -> 57 0.21201 32 -> 58 0.31493 33 -> 57 0.11437 33 -> 58 0.18478 39 -> 61 -0.13105 40 -> 62 -0.10108 Excited state symmetry could not be determined. Excited State 297: Singlet-?Sym 8.1959 eV 151.28 nm f=0.0115 26 -> 54 0.18035 29 -> 56 0.12658 32 -> 58 0.13377 33 -> 58 0.10321 39 -> 61 0.19443 40 -> 61 -0.12639 42 -> 62 0.39903 42 -> 63 0.19961 44 -> 64 -0.22513 Excited state symmetry could not be determined. Excited State 298: Singlet-?Sym 8.1975 eV 151.25 nm f=0.0122 25 -> 54 -0.10819 26 -> 54 -0.16955 29 -> 56 -0.13426 31 -> 58 -0.11668 32 -> 58 -0.19216 39 -> 61 -0.20065 42 -> 62 0.38187 42 -> 63 0.19038 44 -> 64 0.23783 Excited state symmetry could not be determined. Excited State 299: Singlet-?Sym 8.2173 eV 150.88 nm f=0.0035 25 -> 54 -0.12593 26 -> 54 -0.21845 29 -> 56 0.23098 33 -> 59 0.11999 38 -> 61 -0.15701 39 -> 61 0.25036 40 -> 62 -0.11260 41 -> 62 0.32267 41 -> 63 0.19144 43 -> 63 0.12189 Excited state symmetry could not be determined. Excited State 300: Singlet-?Sym 8.2255 eV 150.73 nm f=0.0062 32 -> 59 -0.35095 33 -> 59 -0.20052 35 -> 60 -0.18050 40 -> 61 0.40014 41 -> 61 0.15587 42 -> 62 0.13792 42 -> 63 0.10598 45 -> 68 0.14185 Excited state symmetry could not be determined. Excited State 301: Singlet-?Sym 8.2398 eV 150.47 nm f=0.0001 25 -> 54 0.21921 29 -> 56 0.30906 31 -> 58 -0.18817 32 -> 57 -0.11310 33 -> 59 -0.13844 38 -> 61 -0.29825 41 -> 62 -0.11517 43 -> 63 -0.18541 43 -> 64 -0.13743 Excited state symmetry could not be determined. Excited State 302: Singlet-?Sym 8.2452 eV 150.37 nm f=0.0001 33 -> 59 0.27378 35 -> 60 -0.20890 39 -> 61 -0.23221 41 -> 62 -0.21276 41 -> 63 -0.10348 43 -> 62 -0.10709 43 -> 63 0.36101 45 -> 69 -0.11860 Excited state symmetry could not be determined. Excited State 303: Singlet-?Sym 8.2465 eV 150.35 nm f=0.0001 28 -> 56 -0.11571 32 -> 59 -0.33448 35 -> 60 0.44456 41 -> 62 -0.10103 43 -> 63 0.22785 Excited state symmetry could not be determined. Excited State 304: Singlet-?Sym 8.2519 eV 150.25 nm f=0.0134 32 -> 59 0.29265 33 -> 59 0.12673 35 -> 60 0.31448 40 -> 61 0.26026 45 -> 68 0.33675 Excited state symmetry could not be determined. Excited State 305: Singlet-?Sym 8.2581 eV 150.14 nm f=0.0073 25 -> 54 0.38699 29 -> 56 -0.27058 39 -> 61 0.31082 43 -> 64 -0.12304 44 -> 64 0.21493 Excited state symmetry could not be determined. Excited State 306: Singlet-?Sym 8.2696 eV 149.93 nm f=0.0021 32 -> 59 -0.27614 33 -> 58 0.15830 33 -> 59 0.49900 43 -> 63 -0.25082 Excited state symmetry could not be determined. Excited State 307: Singlet-?Sym 8.2727 eV 149.87 nm f=0.0114 24 -> 54 0.14833 25 -> 54 0.18962 26 -> 54 0.14974 31 -> 58 -0.18130 39 -> 61 -0.29572 40 -> 62 -0.21984 40 -> 63 -0.10654 41 -> 62 0.35901 Excited state symmetry could not be determined. Excited State 308: Singlet-?Sym 8.2765 eV 149.80 nm f=0.0000 32 -> 58 -0.31409 32 -> 59 0.11971 33 -> 57 0.10736 33 -> 58 0.53709 33 -> 59 -0.11673 39 -> 62 0.17909 Excited state symmetry could not be determined. Excited State 309: Singlet-?Sym 8.2930 eV 149.51 nm f=0.0001 27 -> 56 0.32861 28 -> 56 0.27822 30 -> 56 0.23570 33 -> 58 -0.12234 35 -> 60 0.10403 39 -> 62 0.34871 39 -> 63 0.19813 Excited state symmetry could not be determined. Excited State 310: Singlet-?Sym 8.3056 eV 149.28 nm f=0.0015 31 -> 57 -0.33798 31 -> 58 0.41445 32 -> 57 -0.14236 32 -> 58 -0.24949 33 -> 58 -0.12811 39 -> 61 -0.13120 41 -> 62 0.11832 Excited state symmetry could not be determined. Excited State 311: Singlet-?Sym 8.3100 eV 149.20 nm f=0.0010 27 -> 56 -0.35756 28 -> 56 -0.11548 30 -> 57 -0.28627 35 -> 60 0.11997 39 -> 62 0.37899 39 -> 63 0.18750 45 -> 68 0.10574 Excited state symmetry could not be determined. Excited State 312: Singlet-?Sym 8.3133 eV 149.14 nm f=0.0007 27 -> 56 -0.23189 28 -> 56 0.47829 35 -> 60 0.14781 39 -> 62 -0.12235 42 -> 62 0.15468 42 -> 63 -0.25005 42 -> 64 -0.12946 Excited state symmetry could not be determined. Excited State 313: Singlet-?Sym 8.3176 eV 149.06 nm f=0.0094 24 -> 54 -0.12379 25 -> 54 0.13496 29 -> 56 0.18072 29 -> 57 0.11002 31 -> 57 -0.17500 37 -> 63 0.11497 38 -> 61 0.38161 41 -> 62 -0.11083 43 -> 63 -0.11384 43 -> 64 0.22933 45 -> 69 -0.11190 Excited state symmetry could not be determined. Excited State 314: Singlet-?Sym 8.3233 eV 148.96 nm f=0.0002 24 -> 55 -0.14820 25 -> 55 -0.13333 26 -> 55 0.60005 31 -> 59 -0.14561 Excited state symmetry could not be determined. Excited State 315: Singlet-?Sym 8.3255 eV 148.92 nm f=0.0001 26 -> 55 -0.12178 27 -> 56 -0.11295 27 -> 57 -0.10532 28 -> 56 -0.20485 30 -> 57 0.34038 32 -> 59 0.10181 37 -> 61 -0.18272 39 -> 62 0.14265 40 -> 61 0.13957 45 -> 68 -0.32218 Excited state symmetry could not be determined. Excited State 316: Singlet-?Sym 8.3302 eV 148.84 nm f=0.0003 31 -> 57 0.42351 31 -> 58 0.18029 32 -> 58 -0.11402 34 -> 60 -0.14322 40 -> 62 -0.22160 40 -> 63 -0.10773 41 -> 62 -0.12113 43 -> 64 0.23923 44 -> 66 0.10711 45 -> 69 0.16069 Excited state symmetry could not be determined. Excited State 317: Singlet-?Sym 8.3415 eV 148.63 nm f=0.0040 24 -> 54 -0.19766 25 -> 54 0.21966 31 -> 57 0.29392 31 -> 58 0.19312 34 -> 60 0.31609 40 -> 62 0.18296 41 -> 62 0.14743 45 -> 69 -0.12864 Excited state symmetry could not be determined. Excited State 318: Singlet-?Sym 8.3510 eV 148.47 nm f=0.0001 27 -> 56 -0.17527 27 -> 57 -0.10296 28 -> 56 0.11936 30 -> 57 0.32279 30 -> 58 -0.10322 36 -> 61 0.14675 37 -> 61 0.41220 42 -> 63 0.15483 45 -> 68 0.16820 Excited state symmetry could not be determined. Excited State 319: Singlet-?Sym 8.3580 eV 148.34 nm f=0.0002 24 -> 55 -0.10284 25 -> 55 -0.28011 31 -> 59 0.56391 36 -> 61 0.13698 42 -> 63 -0.15645 Excited state symmetry could not be determined. Excited State 320: Singlet-?Sym 8.3653 eV 148.21 nm f=0.0037 27 -> 56 -0.19786 28 -> 56 0.12343 37 -> 61 -0.23792 38 -> 61 0.16998 42 -> 62 -0.17191 42 -> 63 0.36363 42 -> 64 0.15180 43 -> 64 -0.18882 Excited state symmetry could not be determined. Excited State 321: Singlet-?Sym 8.3660 eV 148.20 nm f=0.0085 27 -> 56 -0.10981 31 -> 57 -0.11060 31 -> 59 0.11005 34 -> 60 0.10513 37 -> 61 -0.15537 37 -> 62 -0.14349 38 -> 61 -0.26652 40 -> 62 -0.10043 42 -> 62 -0.10064 42 -> 63 0.21134 43 -> 64 0.31378 45 -> 69 -0.12380 Excited state symmetry could not be determined. Excited State 322: Singlet-?Sym 8.3795 eV 147.96 nm f=0.0026 30 -> 57 -0.10204 34 -> 60 0.31433 36 -> 61 0.31443 40 -> 61 0.10713 40 -> 62 -0.23828 41 -> 62 -0.13287 43 -> 64 -0.19603 45 -> 68 -0.11257 Excited state symmetry could not be determined. Excited State 323: Singlet-?Sym 8.3814 eV 147.93 nm f=0.0046 34 -> 60 -0.23988 36 -> 61 0.44172 40 -> 62 0.20226 41 -> 62 0.11237 43 -> 64 0.11631 44 -> 65 -0.15822 Excited state symmetry could not be determined. Excited State 324: Singlet-?Sym 8.3897 eV 147.78 nm f=0.0010 30 -> 57 -0.13806 30 -> 58 0.19120 32 -> 59 0.10156 36 -> 61 -0.14099 37 -> 61 0.36379 40 -> 61 0.17455 42 -> 63 0.11190 44 -> 65 0.26638 45 -> 68 -0.21121 Excited state symmetry could not be determined. Excited State 325: Singlet-?Sym 8.3973 eV 147.65 nm f=0.0016 24 -> 55 0.16032 25 -> 55 0.53163 26 -> 55 0.20992 29 -> 59 0.10609 31 -> 59 0.30403 Excited state symmetry could not be determined. Excited State 326: Singlet-?Sym 8.4121 eV 147.39 nm f=0.0003 27 -> 58 0.24984 28 -> 58 0.21863 30 -> 57 0.12323 30 -> 58 0.50144 38 -> 62 0.13021 42 -> 62 0.10357 42 -> 63 -0.10006 45 -> 68 0.11440 Excited state symmetry could not be determined. Excited State 327: Singlet-?Sym 8.4155 eV 147.33 nm f=0.0007 24 -> 54 0.17464 29 -> 57 0.16609 40 -> 62 0.23971 40 -> 63 -0.12164 41 -> 62 -0.14008 41 -> 63 0.45543 41 -> 64 0.23219 Excited state symmetry could not be determined. Excited State 328: Singlet-?Sym 8.4429 eV 146.85 nm f=0.0059 24 -> 54 0.17784 25 -> 54 -0.10305 26 -> 56 -0.11909 29 -> 57 0.42750 32 -> 60 0.18166 33 -> 60 0.11106 34 -> 60 0.18756 36 -> 63 0.10491 40 -> 63 0.20813 41 -> 63 -0.12438 Excited state symmetry could not be determined. Excited State 329: Singlet-?Sym 8.4477 eV 146.77 nm f=0.0042 24 -> 54 0.37445 25 -> 54 -0.12840 29 -> 57 -0.30988 34 -> 60 0.25920 36 -> 62 0.10774 37 -> 62 0.12088 40 -> 63 -0.11935 41 -> 63 -0.11087 43 -> 64 0.12124 44 -> 64 0.10559 Excited state symmetry could not be determined. Excited State 330: Singlet-?Sym 8.4508 eV 146.71 nm f=0.0002 33 -> 60 0.10430 38 -> 62 0.52665 38 -> 63 0.33094 Excited state symmetry could not be determined. Excited State 331: Singlet-?Sym 8.4607 eV 146.54 nm f=0.0028 28 -> 58 0.13045 33 -> 60 -0.14979 36 -> 61 0.19946 39 -> 63 0.10550 41 -> 65 0.10989 42 -> 63 0.12187 42 -> 64 -0.34745 44 -> 65 0.34667 Excited state symmetry could not be determined. Excited State 332: Singlet-?Sym 8.4616 eV 146.52 nm f=0.0005 29 -> 57 0.17645 32 -> 60 -0.19063 34 -> 60 0.12965 37 -> 62 -0.20456 37 -> 63 -0.22933 40 -> 62 0.23044 40 -> 63 -0.21031 40 -> 64 -0.10078 41 -> 62 0.12310 41 -> 63 -0.19499 44 -> 66 0.11257 45 -> 69 0.12351 Excited state symmetry could not be determined. Excited State 333: Singlet-?Sym 8.4672 eV 146.43 nm f=0.0023 33 -> 60 -0.16601 38 -> 62 0.12459 39 -> 62 -0.21102 39 -> 63 0.37581 39 -> 64 0.19963 42 -> 63 -0.15567 42 -> 64 0.34371 Excited state symmetry could not be determined. Excited State 334: Singlet-?Sym 8.4700 eV 146.38 nm f=0.0016 24 -> 54 -0.18079 31 -> 60 0.11943 32 -> 60 0.43640 33 -> 60 0.22255 40 -> 63 -0.26967 40 -> 64 -0.13599 43 -> 64 0.11533 44 -> 66 -0.14748 Excited state symmetry could not be determined. Excited State 335: Singlet-?Sym 8.4742 eV 146.31 nm f=0.0039 28 -> 58 -0.10070 36 -> 61 0.17004 39 -> 62 0.11232 39 -> 63 -0.33050 39 -> 64 -0.14062 42 -> 64 0.30673 44 -> 65 0.34994 Excited state symmetry could not be determined. Excited State 336: Singlet-?Sym 8.4950 eV 145.95 nm f=0.0130 23 -> 48 0.11925 26 -> 56 -0.13389 29 -> 57 -0.21417 30 -> 59 -0.26093 32 -> 60 0.13626 35 -> 61 -0.12566 36 -> 62 0.20336 37 -> 62 -0.14530 40 -> 63 0.26741 41 -> 64 0.18028 44 -> 66 0.13330 45 -> 69 0.21015 Excited state symmetry could not be determined. Excited State 337: Singlet-?Sym 8.5086 eV 145.72 nm f=0.0082 23 -> 48 -0.20997 27 -> 58 -0.22112 28 -> 58 0.38190 30 -> 59 -0.29831 31 -> 60 0.11583 42 -> 64 0.11678 45 -> 69 -0.15048 Excited state symmetry could not be determined. Excited State 338: Singlet-?Sym 8.5097 eV 145.70 nm f=0.0085 23 -> 48 0.22618 27 -> 58 -0.22074 28 -> 58 0.36495 30 -> 59 0.28847 31 -> 60 -0.13003 42 -> 64 0.11833 44 -> 66 -0.10576 45 -> 69 0.16451 Excited state symmetry could not be determined. Excited State 339: Singlet-?Sym 8.5144 eV 145.62 nm f=0.0025 23 -> 48 -0.16346 30 -> 59 0.40055 35 -> 61 0.15302 37 -> 62 -0.20228 37 -> 63 -0.12622 40 -> 63 0.13579 41 -> 64 0.27965 44 -> 66 0.13360 Excited state symmetry could not be determined. Excited State 340: Singlet-?Sym 8.5305 eV 145.34 nm f=0.0016 23 -> 48 0.28871 26 -> 56 0.39639 30 -> 57 0.10607 31 -> 60 0.16444 33 -> 60 0.19429 38 -> 62 -0.12980 38 -> 63 0.14074 41 -> 64 0.12375 Excited state symmetry could not be determined. Excited State 341: Singlet-?Sym 8.5318 eV 145.32 nm f=0.0017 23 -> 48 -0.14169 26 -> 56 -0.21189 27 -> 57 0.16177 30 -> 57 0.20716 32 -> 60 -0.19885 33 -> 60 0.26103 38 -> 62 -0.24086 38 -> 63 0.28059 Excited state symmetry could not be determined. Excited State 342: Singlet-?Sym 8.5353 eV 145.26 nm f=0.0083 26 -> 56 0.16020 30 -> 59 0.12215 31 -> 60 -0.11253 36 -> 62 0.38985 36 -> 63 0.15555 37 -> 62 -0.10335 37 -> 63 -0.15418 41 -> 63 0.11680 41 -> 64 -0.34811 Excited state symmetry could not be determined. Excited State 343: Singlet-?Sym 8.5460 eV 145.08 nm f=0.0061 28 -> 57 -0.14057 32 -> 60 -0.21625 33 -> 60 0.35276 38 -> 62 0.16324 38 -> 63 -0.34928 39 -> 63 0.14746 39 -> 64 -0.14826 Excited state symmetry could not be determined. Excited State 344: Singlet-?Sym 8.5485 eV 145.04 nm f=0.0031 24 -> 54 -0.13179 25 -> 56 0.19619 33 -> 60 -0.11030 35 -> 61 0.10913 36 -> 62 0.18663 37 -> 62 0.35483 37 -> 63 -0.20370 40 -> 64 -0.18158 41 -> 63 -0.11972 41 -> 64 0.22848 44 -> 66 -0.15228 Excited state symmetry could not be determined. Excited State 345: Singlet-?Sym 8.5566 eV 144.90 nm f=0.0007 23 -> 46 -0.10944 23 -> 48 0.33679 26 -> 56 -0.18659 31 -> 60 0.21917 36 -> 62 -0.15242 37 -> 62 0.20283 37 -> 63 -0.11086 41 -> 64 -0.15224 44 -> 66 0.25459 Excited state symmetry could not be determined. Excited State 346: Singlet-?Sym 8.5582 eV 144.87 nm f=0.0004 24 -> 55 0.61771 25 -> 55 -0.23042 26 -> 55 0.10794 Excited state symmetry could not be determined. Excited State 347: Singlet-?Sym 8.5689 eV 144.69 nm f=0.0000 27 -> 58 -0.10941 28 -> 57 0.58994 38 -> 62 0.12466 38 -> 63 -0.19989 Excited state symmetry could not be determined. Excited State 348: Singlet-?Sym 8.5757 eV 144.58 nm f=0.0036 23 -> 48 -0.16963 26 -> 56 0.15297 28 -> 59 -0.23695 29 -> 58 0.19491 31 -> 60 0.12851 35 -> 61 -0.13399 37 -> 62 0.14967 37 -> 63 -0.29213 40 -> 64 0.30853 41 -> 64 -0.10223 45 -> 69 0.10897 Excited state symmetry could not be determined. Excited State 349: Singlet-?Sym 8.5798 eV 144.51 nm f=0.0025 27 -> 57 0.52833 27 -> 58 -0.10441 28 -> 57 -0.14263 29 -> 59 0.20017 33 -> 60 -0.11675 38 -> 62 0.10292 38 -> 63 -0.13593 43 -> 65 -0.13214 Excited state symmetry could not be determined. Excited State 350: Singlet-?Sym 8.5864 eV 144.40 nm f=0.0041 27 -> 57 -0.23996 29 -> 59 0.41544 34 -> 61 -0.12396 39 -> 64 -0.10255 43 -> 65 -0.38342 Excited state symmetry could not be determined. Excited State 351: Singlet-?Sym 8.5950 eV 144.25 nm f=0.0003 25 -> 56 -0.11390 26 -> 58 -0.12905 28 -> 59 -0.12673 29 -> 58 0.50667 35 -> 61 0.25443 36 -> 62 0.10607 36 -> 63 0.12226 Excited state symmetry could not be determined. Excited State 352: Singlet-?Sym 8.5977 eV 144.21 nm f=0.0028 28 -> 57 -0.16118 29 -> 59 0.11528 33 -> 60 0.13142 39 -> 63 -0.17775 39 -> 64 0.56605 39 -> 66 -0.11268 Excited state symmetry could not be determined. Excited State 353: Singlet-?Sym 8.6007 eV 144.16 nm f=0.0087 25 -> 56 0.36439 26 -> 56 -0.16242 28 -> 59 0.11135 31 -> 60 0.19144 35 -> 61 -0.16696 36 -> 62 0.14463 37 -> 62 -0.15806 37 -> 63 0.11920 37 -> 64 -0.12354 40 -> 64 0.21973 44 -> 66 -0.13450 45 -> 69 -0.11488 Excited state symmetry could not be determined. Excited State 354: Singlet-?Sym 8.6055 eV 144.08 nm f=0.0001 27 -> 57 0.15189 27 -> 58 0.44052 28 -> 58 0.20223 28 -> 59 0.12276 29 -> 59 0.11439 30 -> 58 -0.28867 31 -> 60 -0.12902 37 -> 63 -0.10452 38 -> 64 0.12510 39 -> 64 0.10784 Excited state symmetry could not be determined. Excited State 355: Singlet-?Sym 8.6083 eV 144.03 nm f=0.0059 27 -> 58 -0.17811 28 -> 59 0.28672 29 -> 58 0.14921 30 -> 58 0.11092 31 -> 60 -0.28456 32 -> 60 0.10454 36 -> 62 -0.12214 37 -> 63 -0.24551 37 -> 64 -0.15011 45 -> 69 -0.17537 Excited state symmetry could not be determined. Excited State 356: Singlet-?Sym 8.6151 eV 143.92 nm f=0.0414 24 -> 56 -0.11863 26 -> 56 -0.20755 27 -> 59 0.12270 29 -> 58 -0.21161 35 -> 61 0.30077 37 -> 63 -0.19212 40 -> 64 0.20010 44 -> 66 -0.24151 Excited state symmetry could not be determined. Excited State 357: Singlet-?Sym 8.6242 eV 143.76 nm f=0.0001 29 -> 59 0.46072 34 -> 61 0.18402 40 -> 65 0.10885 43 -> 65 0.39684 Excited state symmetry could not be determined. Excited State 358: Singlet-?Sym 8.6347 eV 143.59 nm f=0.0004 25 -> 56 0.43487 31 -> 60 -0.31213 32 -> 60 0.10929 35 -> 61 0.17784 36 -> 62 -0.14702 36 -> 64 0.10083 37 -> 63 0.15520 Excited state symmetry could not be determined. Excited State 359: Singlet-?Sym 8.6427 eV 143.46 nm f=0.0018 27 -> 59 0.54950 28 -> 59 0.13411 35 -> 61 -0.14356 36 -> 62 -0.13375 36 -> 63 0.10989 40 -> 63 0.10809 40 -> 64 -0.17758 44 -> 66 -0.12294 Excited state symmetry could not be determined. Excited State 360: Singlet-?Sym 8.6592 eV 143.18 nm f=0.0129 25 -> 56 0.10698 27 -> 59 -0.25787 28 -> 59 -0.14523 36 -> 62 -0.24074 36 -> 63 0.35088 37 -> 62 -0.13231 40 -> 63 0.13009 40 -> 64 -0.20115 43 -> 66 -0.17342 44 -> 66 -0.13817 Excited state symmetry could not be determined. Excited State 361: Singlet-?Sym 8.6658 eV 143.07 nm f=0.0012 22 -> 46 -0.20193 27 -> 57 -0.10871 30 -> 60 0.14759 38 -> 64 0.56870 38 -> 66 -0.15781 Excited state symmetry could not be determined. Excited State 362: Singlet-?Sym 8.6731 eV 142.95 nm f=0.0203 28 -> 59 0.23804 31 -> 60 0.14015 35 -> 61 0.16289 36 -> 63 0.35786 37 -> 64 -0.13566 40 -> 63 -0.13148 40 -> 64 0.17450 43 -> 66 -0.15128 44 -> 66 0.14502 45 -> 69 0.10241 Excited state symmetry could not be determined. Excited State 363: Singlet-?Sym 8.6824 eV 142.80 nm f=0.0036 22 -> 46 0.56335 22 -> 48 0.20785 22 -> 49 -0.19213 38 -> 64 0.19875 Excited state symmetry could not be determined. Excited State 364: Singlet-?Sym 8.6998 eV 142.51 nm f=0.0069 23 -> 49 0.11143 24 -> 56 -0.11826 27 -> 59 -0.20209 28 -> 59 0.36840 29 -> 58 0.11786 31 -> 60 0.12631 36 -> 63 -0.15332 37 -> 64 0.29371 37 -> 66 -0.12669 44 -> 66 -0.12638 45 -> 69 0.10072 Excited state symmetry could not be determined. Excited State 365: Singlet-?Sym 8.7213 eV 142.16 nm f=0.0008 27 -> 58 0.12886 27 -> 60 0.20955 28 -> 60 0.15139 30 -> 60 0.58172 38 -> 64 -0.11360 Excited state symmetry could not be determined. Excited State 366: Singlet-?Sym 8.7452 eV 141.77 nm f=0.0075 24 -> 56 -0.26241 26 -> 57 -0.13132 26 -> 58 0.22303 29 -> 60 -0.10869 36 -> 64 0.18127 42 -> 65 0.10923 43 -> 66 0.43186 Excited state symmetry could not be determined. Excited State 367: Singlet-?Sym 8.7497 eV 141.70 nm f=0.0004 28 -> 60 0.19538 35 -> 62 0.54548 35 -> 63 0.26993 42 -> 66 0.13936 Excited state symmetry could not be determined. Excited State 368: Singlet-?Sym 8.7586 eV 141.56 nm f=0.0122 34 -> 61 0.52862 41 -> 65 -0.24210 43 -> 65 -0.25779 Excited state symmetry could not be determined. Excited State 369: Singlet-?Sym 8.7642 eV 141.47 nm f=0.0120 26 -> 57 0.10815 26 -> 58 -0.12251 29 -> 58 -0.11166 36 -> 63 0.14478 36 -> 64 0.43315 36 -> 66 -0.11872 37 -> 64 0.31161 40 -> 63 -0.12213 41 -> 66 -0.12368 42 -> 65 -0.13878 Excited state symmetry could not be determined. Excited State 370: Singlet-?Sym 8.7812 eV 141.19 nm f=0.0047 24 -> 56 -0.25110 26 -> 58 -0.31475 35 -> 61 -0.19272 37 -> 64 0.11687 42 -> 65 0.42974 Excited state symmetry could not be determined. Excited State 371: Singlet-?Sym 8.7921 eV 141.02 nm f=0.0105 23 -> 49 0.15122 24 -> 56 0.31003 25 -> 56 -0.10375 25 -> 57 0.17695 26 -> 57 0.23680 26 -> 58 -0.22595 29 -> 60 -0.19948 36 -> 64 0.11972 37 -> 64 -0.18683 43 -> 66 0.13300 Excited state symmetry could not be determined. Excited State 372: Singlet-?Sym 8.8003 eV 140.89 nm f=0.0009 24 -> 56 -0.12991 26 -> 57 0.54374 34 -> 62 0.15960 36 -> 64 -0.23884 Excited state symmetry could not be determined. Excited State 373: Singlet-?Sym 8.8011 eV 140.87 nm f=0.0000 27 -> 60 -0.25673 28 -> 60 0.56229 35 -> 62 -0.23211 42 -> 66 0.17493 Excited state symmetry could not be determined. Excited State 374: Singlet-?Sym 8.8042 eV 140.82 nm f=0.0001 26 -> 59 0.30111 34 -> 61 0.26887 40 -> 65 -0.22936 41 -> 65 0.46426 Excited state symmetry could not be determined. Excited State 375: Singlet-?Sym 8.8255 eV 140.48 nm f=0.0004 26 -> 57 0.13866 26 -> 58 0.25839 29 -> 60 0.13260 32 -> 61 0.14724 33 -> 61 -0.27936 36 -> 64 0.11979 39 -> 65 0.36322 42 -> 65 0.19648 Excited state symmetry could not be determined. Excited State 376: Singlet-?Sym 8.8461 eV 140.16 nm f=0.0079 24 -> 56 0.22003 25 -> 58 0.18076 29 -> 60 0.13640 34 -> 62 -0.15814 34 -> 63 -0.10598 36 -> 63 0.15726 36 -> 64 -0.21034 37 -> 64 0.20102 38 -> 65 -0.13882 39 -> 65 0.18705 40 -> 66 0.13137 43 -> 66 0.26347 Excited state symmetry could not be determined. Excited State 377: Singlet-?Sym 8.8511 eV 140.08 nm f=0.0014 26 -> 59 0.51753 27 -> 60 -0.10324 32 -> 61 -0.15118 34 -> 61 -0.10139 35 -> 63 -0.21066 40 -> 65 0.13782 41 -> 65 -0.22503 Excited state symmetry could not be determined. Excited State 378: Singlet-?Sym 8.8568 eV 139.99 nm f=0.0009 26 -> 59 0.14624 27 -> 60 0.17254 28 -> 60 -0.11331 35 -> 62 -0.25166 35 -> 63 0.39398 35 -> 66 0.11257 40 -> 65 0.18619 42 -> 66 0.34941 Excited state symmetry could not be determined. Excited State 379: Singlet-?Sym 8.8652 eV 139.85 nm f=0.0035 23 -> 49 0.14513 25 -> 57 -0.23870 25 -> 58 -0.30374 26 -> 57 -0.16799 26 -> 58 -0.16041 34 -> 62 0.33310 36 -> 64 -0.11366 39 -> 65 0.27419 Excited state symmetry could not be determined. Excited State 380: Singlet-?Sym 8.8705 eV 139.77 nm f=0.0003 27 -> 60 0.48274 28 -> 60 0.19436 29 -> 60 0.24971 30 -> 60 -0.21674 Excited state symmetry could not be determined. Excited State 381: Singlet-?Sym 8.8735 eV 139.72 nm f=0.0010 23 -> 49 0.13505 25 -> 57 -0.17784 26 -> 58 -0.12712 27 -> 60 -0.26532 28 -> 60 -0.14387 29 -> 60 0.41078 30 -> 60 0.11481 37 -> 64 -0.13194 39 -> 65 -0.10309 43 -> 66 0.14777 Excited state symmetry could not be determined. Excited State 382: Singlet-?Sym 8.8786 eV 139.64 nm f=0.0005 26 -> 59 -0.11843 28 -> 60 -0.10539 35 -> 63 -0.33770 40 -> 65 -0.15348 41 -> 65 0.10200 42 -> 66 0.48734 Excited state symmetry could not be determined. Excited State 383: Singlet-?Sym 8.8930 eV 139.42 nm f=0.0071 25 -> 57 0.29559 25 -> 58 -0.16394 25 -> 59 -0.21792 29 -> 60 0.16953 31 -> 61 -0.10083 32 -> 61 0.28019 35 -> 63 -0.11708 39 -> 65 0.11118 40 -> 65 0.25418 41 -> 65 0.14301 Excited state symmetry could not be determined. Excited State 384: Singlet-?Sym 8.8942 eV 139.40 nm f=0.0073 25 -> 57 0.36306 25 -> 58 -0.18237 25 -> 59 0.18552 29 -> 60 0.19565 32 -> 61 -0.17283 33 -> 61 -0.16537 39 -> 65 0.11601 40 -> 65 -0.21120 41 -> 65 -0.11848 Excited state symmetry could not be determined. Excited State 385: Singlet-?Sym 8.9039 eV 139.25 nm f=0.0244 24 -> 56 -0.18271 32 -> 61 -0.11692 33 -> 61 0.20603 34 -> 62 -0.22250 34 -> 63 -0.13086 39 -> 65 0.39025 40 -> 64 -0.11075 40 -> 66 -0.22831 42 -> 65 -0.14881 Excited state symmetry could not be determined. Excited State 386: Singlet-?Sym 8.9174 eV 139.04 nm f=0.0117 25 -> 57 0.17446 25 -> 58 0.22222 32 -> 61 -0.16501 33 -> 61 0.35678 34 -> 62 0.26983 34 -> 63 0.16689 41 -> 66 -0.16014 42 -> 65 0.16637 Excited state symmetry could not be determined. Excited State 387: Singlet-?Sym 8.9260 eV 138.90 nm f=0.0001 25 -> 58 -0.18175 29 -> 60 0.12168 32 -> 61 -0.11176 33 -> 61 0.14919 36 -> 64 0.11564 40 -> 66 -0.12440 41 -> 64 0.10359 41 -> 66 0.54658 Excited state symmetry could not be determined. Excited State 388: Singlet-?Sym 8.9352 eV 138.76 nm f=0.0008 25 -> 59 0.55433 32 -> 61 0.30524 33 -> 61 0.15554 Excited state symmetry could not be determined. Excited State 389: Singlet-?Sym 8.9444 eV 138.62 nm f=0.0004 33 -> 62 -0.16412 33 -> 63 -0.10511 35 -> 63 0.12045 35 -> 64 0.42023 35 -> 66 -0.11888 39 -> 66 0.41618 Excited state symmetry could not be determined. Excited State 390: Singlet-?Sym 8.9463 eV 138.59 nm f=0.0058 24 -> 57 0.15148 25 -> 58 0.35935 26 -> 58 -0.16222 33 -> 61 -0.18076 34 -> 62 0.29745 38 -> 65 0.10309 41 -> 66 0.21808 42 -> 65 -0.16625 Excited state symmetry could not be determined. Excited State 391: Singlet-?Sym 8.9754 eV 138.14 nm f=0.0081 25 -> 59 0.21715 26 -> 59 -0.14880 32 -> 61 -0.28624 32 -> 62 -0.10309 33 -> 61 -0.15744 33 -> 62 0.16564 33 -> 63 0.10141 35 -> 64 0.20758 39 -> 66 -0.10171 40 -> 65 0.33681 41 -> 65 0.14746 Excited state symmetry could not be determined. Excited State 392: Singlet-?Sym 8.9939 eV 137.85 nm f=0.0062 32 -> 61 0.20026 32 -> 62 -0.16115 32 -> 63 -0.16084 33 -> 62 0.25865 33 -> 63 0.25849 35 -> 64 0.32601 40 -> 65 -0.17488 42 -> 66 0.13691 44 -> 67 0.10260 Excited state symmetry could not be determined. Excited State 393: Singlet-?Sym 8.9957 eV 137.83 nm f=0.0012 24 -> 57 0.10675 24 -> 58 -0.10202 29 -> 60 0.11525 32 -> 62 0.20094 33 -> 61 0.13672 33 -> 62 0.17575 33 -> 63 0.10346 34 -> 63 -0.21107 38 -> 65 0.25423 40 -> 66 0.37234 Excited state symmetry could not be determined. Excited State 394: Singlet-?Sym 9.0101 eV 137.61 nm f=0.0004 24 -> 57 0.17343 32 -> 62 0.35929 32 -> 63 0.14302 33 -> 62 0.21248 34 -> 62 -0.16037 34 -> 63 0.29065 40 -> 66 -0.19529 Excited state symmetry could not be determined. Excited State 395: Singlet-?Sym 9.0186 eV 137.48 nm f=0.0001 32 -> 62 -0.16316 32 -> 63 -0.12367 33 -> 62 0.23920 33 -> 63 0.19060 35 -> 64 -0.27583 39 -> 66 0.47314 44 -> 67 -0.13867 Excited state symmetry could not be determined. Excited State 396: Singlet-?Sym 9.0295 eV 137.31 nm f=0.0205 23 -> 49 -0.14583 24 -> 57 0.16088 25 -> 57 -0.10197 26 -> 60 -0.11515 32 -> 62 -0.20450 34 -> 62 -0.17045 34 -> 63 0.42850 38 -> 65 0.17851 40 -> 66 0.18320 Excited state symmetry could not be determined. Excited State 397: Singlet-?Sym 9.0353 eV 137.22 nm f=0.0049 29 -> 61 0.12124 36 -> 65 0.12401 38 -> 64 0.18479 38 -> 66 0.44679 43 -> 67 -0.15756 44 -> 67 0.34052 Excited state symmetry could not be determined. Excited State 398: Singlet-?Sym 9.0577 eV 136.88 nm f=0.0649 21 -> 46 -0.16413 22 -> 47 0.21712 23 -> 48 0.10382 23 -> 49 0.29897 24 -> 57 0.14525 26 -> 58 0.10701 30 -> 61 -0.14042 32 -> 63 -0.13812 36 -> 66 -0.11109 37 -> 66 -0.10626 38 -> 65 0.27604 Excited state symmetry could not be determined. Excited State 399: Singlet-?Sym 9.0644 eV 136.78 nm f=0.0043 24 -> 59 0.15129 29 -> 61 -0.11402 31 -> 61 0.22433 33 -> 62 -0.14157 38 -> 64 0.12451 38 -> 66 0.39550 43 -> 67 0.19139 44 -> 67 -0.30103 Excited state symmetry could not be determined. Excited State 400: Singlet-?Sym 9.0687 eV 136.72 nm f=0.0110 21 -> 46 0.12702 22 -> 47 -0.13703 23 -> 49 -0.21997 24 -> 57 -0.17538 24 -> 58 0.14013 31 -> 62 0.10607 32 -> 62 0.20375 33 -> 62 0.10694 36 -> 66 -0.13734 38 -> 65 0.36809 40 -> 66 -0.15788 Excited state symmetry could not be determined. Excited State 401: Singlet-?Sym 9.0811 eV 136.53 nm f=0.0003 24 -> 57 -0.21882 26 -> 60 0.56669 31 -> 62 -0.14557 34 -> 63 0.11374 38 -> 65 0.10291 Excited state symmetry could not be determined. Excited State 402: Singlet-?Sym 9.0817 eV 136.52 nm f=0.0011 24 -> 59 -0.12687 31 -> 61 -0.21168 36 -> 65 -0.10811 37 -> 65 0.59671 38 -> 66 0.10594 Excited state symmetry could not be determined. Excited State 403: Singlet-?Sym 9.0931 eV 136.35 nm f=0.0008 24 -> 59 -0.10653 31 -> 61 -0.19778 32 -> 62 0.20076 32 -> 63 -0.23404 33 -> 62 -0.35716 33 -> 63 0.41840 37 -> 65 -0.12750 Excited state symmetry could not be determined. Excited State 404: Singlet-?Sym 9.0980 eV 136.28 nm f=0.0036 24 -> 57 0.11326 24 -> 58 -0.14743 25 -> 58 -0.10123 25 -> 60 -0.14129 26 -> 60 0.14259 31 -> 62 0.28479 31 -> 63 0.11790 32 -> 63 -0.19387 33 -> 63 -0.16069 34 -> 64 0.30252 37 -> 66 -0.21814 Excited state symmetry could not be determined. Excited State 405: Singlet-?Sym 9.1003 eV 136.24 nm f=0.0003 24 -> 59 0.29612 29 -> 61 0.11399 31 -> 61 -0.27201 36 -> 65 0.47016 44 -> 67 -0.18703 Excited state symmetry could not be determined. Excited State 406: Singlet-?Sym 9.1060 eV 136.16 nm f=0.0002 31 -> 61 0.43010 32 -> 63 -0.12208 33 -> 63 0.12214 36 -> 65 0.26119 37 -> 65 0.25779 38 -> 66 -0.11044 Excited state symmetry could not be determined. Excited State 407: Singlet-?Sym 9.1174 eV 135.99 nm f=0.0163 24 -> 57 0.14121 25 -> 57 -0.10945 32 -> 63 -0.11740 34 -> 64 0.17192 36 -> 66 -0.11479 37 -> 64 0.19475 37 -> 66 0.50696 Excited state symmetry could not be determined. Excited State 408: Singlet-?Sym 9.1353 eV 135.72 nm f=0.0043 24 -> 58 0.10022 25 -> 60 0.13494 26 -> 60 -0.20053 30 -> 61 0.13511 31 -> 62 -0.23293 32 -> 62 0.10448 34 -> 64 0.45980 34 -> 66 -0.15724 Excited state symmetry could not be determined. Excited State 409: Singlet-?Sym 9.1420 eV 135.62 nm f=0.0022 24 -> 58 0.35642 25 -> 60 0.26911 31 -> 62 0.31439 32 -> 63 -0.12338 34 -> 63 0.11776 36 -> 66 0.23071 37 -> 66 0.14773 40 -> 66 0.12189 Excited state symmetry could not be determined. Excited State 410: Singlet-?Sym 9.1545 eV 135.43 nm f=0.0003 24 -> 59 0.12967 30 -> 61 -0.16078 31 -> 62 0.34271 32 -> 63 0.29111 33 -> 63 0.16950 36 -> 66 -0.31860 38 -> 65 -0.10211 Excited state symmetry could not be determined. Excited State 411: Singlet-?Sym 9.1558 eV 135.42 nm f=0.0041 24 -> 59 0.49080 36 -> 65 -0.30184 43 -> 67 -0.17544 44 -> 67 0.12885 Excited state symmetry could not be determined. Excited State 412: Singlet-?Sym 9.1756 eV 135.12 nm f=0.0108 24 -> 57 0.18026 24 -> 58 0.45447 24 -> 60 0.10326 25 -> 60 -0.37902 32 -> 63 0.13856 34 -> 64 0.11795 Excited state symmetry could not be determined. Excited State 413: Singlet-?Sym 9.1809 eV 135.05 nm f=0.0115 21 -> 46 -0.13850 22 -> 47 0.16628 24 -> 57 -0.14295 25 -> 60 -0.27616 30 -> 61 0.42472 34 -> 64 -0.12387 37 -> 66 0.13194 38 -> 65 0.15352 45 -> 70 -0.12007 Excited state symmetry could not be determined. Excited State 414: Singlet-?Sym 9.1994 eV 134.77 nm f=0.0075 24 -> 57 0.27378 24 -> 58 0.15955 25 -> 60 0.28256 30 -> 61 0.26124 32 -> 64 0.14423 34 -> 64 -0.14931 35 -> 65 0.11910 36 -> 66 -0.27089 45 -> 70 -0.10134 Excited state symmetry could not be determined. Excited State 415: Singlet-?Sym 9.2282 eV 134.35 nm f=0.0194 24 -> 57 0.18559 24 -> 60 0.10627 25 -> 60 0.17735 30 -> 61 0.20904 31 -> 62 0.13572 32 -> 62 -0.15703 32 -> 63 0.23386 32 -> 64 -0.14167 33 -> 63 0.12683 34 -> 64 0.10369 36 -> 66 0.16260 38 -> 65 0.15540 40 -> 66 -0.13319 45 -> 70 0.13555 Excited state symmetry could not be determined. Excited State 416: Singlet-?Sym 9.2470 eV 134.08 nm f=0.0034 29 -> 61 0.20029 30 -> 62 0.34144 32 -> 64 -0.21039 33 -> 64 0.42387 33 -> 66 -0.14388 35 -> 66 -0.11582 Excited state symmetry could not be determined. Excited State 417: Singlet-?Sym 9.2557 eV 133.95 nm f=0.0032 23 -> 49 -0.10717 27 -> 61 -0.11539 28 -> 61 0.30625 28 -> 65 -0.11172 30 -> 61 -0.11198 32 -> 64 -0.13408 33 -> 64 -0.11055 35 -> 65 0.35632 45 -> 70 -0.26474 Excited state symmetry could not be determined. Excited State 418: Singlet-?Sym 9.2623 eV 133.86 nm f=0.0021 29 -> 61 0.47542 32 -> 64 0.16609 33 -> 64 -0.29058 33 -> 66 0.10916 36 -> 65 -0.17078 44 -> 67 -0.19327 Excited state symmetry could not be determined. Excited State 419: Singlet-?Sym 9.2634 eV 133.84 nm f=0.0039 27 -> 62 0.12458 29 -> 61 -0.21813 30 -> 62 0.52267 30 -> 63 0.11510 32 -> 64 0.10042 33 -> 64 -0.19709 Excited state symmetry could not be determined. Excited State 420: Singlet-?Sym 9.2807 eV 133.59 nm f=0.0143 21 -> 46 -0.19120 21 -> 48 -0.11225 22 -> 47 0.18013 23 -> 49 -0.18372 27 -> 61 0.26068 28 -> 61 0.12446 31 -> 63 0.11738 32 -> 64 0.29695 33 -> 64 0.13022 35 -> 65 -0.20690 36 -> 66 0.11167 Excited state symmetry could not be determined. Excited State 421: Singlet-?Sym 9.2949 eV 133.39 nm f=0.0103 27 -> 61 0.25082 28 -> 61 0.32539 30 -> 65 -0.12217 35 -> 65 0.14112 38 -> 67 -0.10224 45 -> 70 0.44547 Excited state symmetry could not be determined. Excited State 422: Singlet-?Sym 9.3112 eV 133.16 nm f=0.0020 24 -> 60 0.10970 27 -> 61 -0.24025 28 -> 61 -0.15864 32 -> 64 0.28534 33 -> 64 0.14992 35 -> 65 0.25311 36 -> 66 0.14411 42 -> 67 -0.20154 45 -> 70 0.29502 Excited state symmetry could not be determined. Excited State 423: Singlet-?Sym 9.3216 eV 133.01 nm f=0.0051 27 -> 62 0.13295 29 -> 61 0.19585 35 -> 66 0.28384 43 -> 67 0.49961 44 -> 67 0.15597 Excited state symmetry could not be determined. Excited State 424: Singlet-?Sym 9.3399 eV 132.75 nm f=0.0560 21 -> 46 0.19688 22 -> 47 -0.15783 23 -> 49 0.17237 24 -> 60 0.15663 27 -> 61 -0.16037 28 -> 61 0.34034 31 -> 63 0.14466 32 -> 64 0.19714 35 -> 65 -0.10975 36 -> 66 0.11469 42 -> 67 0.17349 Excited state symmetry could not be determined. Excited State 425: Singlet-?Sym 9.3445 eV 132.68 nm f=0.0048 21 -> 47 -0.33823 23 -> 50 0.19812 28 -> 62 0.39024 30 -> 63 -0.29903 Excited state symmetry could not be determined. Excited State 426: Singlet-?Sym 9.3482 eV 132.63 nm f=0.0039 21 -> 47 -0.29074 23 -> 50 0.17636 27 -> 62 -0.26398 27 -> 63 -0.14368 30 -> 63 0.34000 35 -> 66 0.30277 Excited state symmetry could not be determined. Excited State 427: Singlet-?Sym 9.3581 eV 132.49 nm f=0.0009 26 -> 61 -0.14097 34 -> 65 0.40157 35 -> 64 -0.10028 35 -> 66 -0.31493 40 -> 67 0.11069 41 -> 67 0.11181 43 -> 67 0.22604 44 -> 67 0.10515 Excited state symmetry could not be determined. Excited State 428: Singlet-?Sym 9.3597 eV 132.47 nm f=0.0163 27 -> 61 0.25747 28 -> 61 -0.11335 31 -> 63 0.45698 31 -> 64 0.20003 32 -> 63 0.11583 35 -> 65 0.19933 Excited state symmetry could not be determined. Excited State 429: Singlet-?Sym 9.3718 eV 132.30 nm f=0.0009 21 -> 47 0.21281 23 -> 50 -0.18477 27 -> 62 -0.17136 28 -> 62 0.42828 29 -> 61 -0.11819 31 -> 61 -0.12659 32 -> 65 -0.14158 34 -> 65 0.21641 35 -> 66 0.12726 Excited state symmetry could not be determined. Excited State 430: Singlet-?Sym 9.3873 eV 132.08 nm f=0.0314 21 -> 46 -0.10410 24 -> 60 -0.20592 27 -> 61 -0.16235 29 -> 62 0.46998 29 -> 63 0.14721 31 -> 63 0.21682 31 -> 64 0.13233 35 -> 65 -0.13987 Excited state symmetry could not be determined. Excited State 431: Singlet-?Sym 9.3958 eV 131.96 nm f=0.0100 26 -> 61 -0.12665 28 -> 62 -0.25703 30 -> 63 -0.25628 34 -> 65 0.29088 35 -> 64 0.10491 35 -> 66 0.29381 37 -> 67 0.11752 40 -> 67 -0.15415 41 -> 67 0.14352 43 -> 67 -0.12917 Excited state symmetry could not be determined. Excited State 432: Singlet-?Sym 9.4053 eV 131.82 nm f=0.0244 24 -> 60 0.18038 27 -> 61 0.24543 28 -> 61 -0.11998 29 -> 62 0.37802 31 -> 63 -0.21635 32 -> 64 0.15945 35 -> 65 0.17298 45 -> 70 -0.17501 Excited state symmetry could not be determined. Excited State 433: Singlet-?Sym 9.4132 eV 131.71 nm f=0.0018 27 -> 62 0.52436 28 -> 62 0.15368 30 -> 62 -0.19110 30 -> 63 0.28035 30 -> 64 -0.12206 41 -> 67 0.10830 Excited state symmetry could not be determined. Excited State 434: Singlet-?Sym 9.4291 eV 131.49 nm f=0.0353 24 -> 60 0.19192 29 -> 62 0.12684 35 -> 65 0.15648 39 -> 67 0.28419 42 -> 67 0.49347 Excited state symmetry could not be determined. Excited State 435: Singlet-?Sym 9.4300 eV 131.48 nm f=0.0006 21 -> 47 0.30410 23 -> 50 0.57903 Excited state symmetry could not be determined. Excited State 436: Singlet-?Sym 9.4479 eV 131.23 nm f=0.0267 24 -> 60 0.46081 29 -> 63 -0.16220 31 -> 63 0.15634 31 -> 64 -0.17941 32 -> 64 -0.17245 35 -> 65 -0.14725 42 -> 67 -0.21322 Excited state symmetry could not be determined. Excited State 437: Singlet-?Sym 9.4571 eV 131.10 nm f=0.0010 25 -> 61 -0.19477 32 -> 65 -0.10600 34 -> 65 -0.12871 37 -> 67 -0.22399 40 -> 67 0.10220 41 -> 67 0.54066 Excited state symmetry could not be determined. Excited State 438: Singlet-?Sym 9.4658 eV 130.98 nm f=0.0048 24 -> 60 0.24114 29 -> 62 -0.11760 29 -> 63 0.24701 31 -> 64 0.48719 38 -> 67 -0.15825 Excited state symmetry could not be determined. Excited State 439: Singlet-?Sym 9.4922 eV 130.62 nm f=0.0057 26 -> 61 -0.28367 30 -> 64 0.38330 30 -> 66 -0.11147 32 -> 65 -0.11819 34 -> 65 -0.13025 37 -> 67 0.14617 40 -> 67 -0.29851 Excited state symmetry could not be determined. Excited State 440: Singlet-?Sym 9.4951 eV 130.58 nm f=0.0018 29 -> 62 -0.14659 29 -> 63 0.50081 29 -> 64 0.12351 31 -> 63 0.15635 31 -> 64 -0.21852 34 -> 66 -0.14272 39 -> 67 -0.15707 Excited state symmetry could not be determined. Excited State 441: Singlet-?Sym 9.4972 eV 130.55 nm f=0.0023 24 -> 59 0.12342 24 -> 61 0.12300 25 -> 61 0.14682 26 -> 61 0.21946 31 -> 65 -0.17179 32 -> 65 0.14985 36 -> 67 0.12981 37 -> 67 0.37904 41 -> 67 0.31170 Excited state symmetry could not be determined. Excited State 442: Singlet-?Sym 9.5161 eV 130.29 nm f=0.0233 28 -> 61 0.10209 29 -> 63 0.22634 31 -> 64 -0.20577 34 -> 64 0.10791 34 -> 66 0.35344 39 -> 67 0.38903 42 -> 67 -0.14075 45 -> 71 -0.10596 Excited state symmetry could not be determined. Excited State 443: Singlet-?Sym 9.5301 eV 130.10 nm f=0.0102 24 -> 61 -0.12882 26 -> 61 0.29950 27 -> 62 0.10302 27 -> 63 0.12739 30 -> 64 0.43334 30 -> 66 -0.10695 34 -> 65 0.17481 36 -> 67 -0.13721 37 -> 67 -0.19100 Excited state symmetry could not be determined. Excited State 444: Singlet-?Sym 9.5326 eV 130.06 nm f=0.0105 26 -> 62 -0.11033 27 -> 61 0.10509 30 -> 61 -0.10403 31 -> 64 0.13047 33 -> 65 0.11231 34 -> 66 -0.32194 38 -> 67 0.38280 39 -> 67 0.25921 44 -> 69 0.12784 45 -> 71 -0.11925 Excited state symmetry could not be determined. Excited State 445: Singlet-?Sym 9.5526 eV 129.79 nm f=0.0084 22 -> 46 0.13043 22 -> 48 -0.37385 26 -> 61 -0.18242 27 -> 63 0.13835 31 -> 65 0.10797 37 -> 67 0.17270 40 -> 67 0.38118 44 -> 68 -0.11882 Excited state symmetry could not be determined. Excited State 446: Singlet-?Sym 9.5668 eV 129.60 nm f=0.0016 22 -> 46 -0.16502 22 -> 48 0.44219 28 -> 63 -0.16741 28 -> 64 -0.11364 30 -> 64 0.10561 32 -> 65 -0.15505 34 -> 65 -0.10716 36 -> 67 0.16309 37 -> 67 0.14044 40 -> 67 0.25919 Excited state symmetry could not be determined. Excited State 447: Singlet-?Sym 9.5856 eV 129.34 nm f=0.0391 29 -> 64 -0.18615 32 -> 65 -0.12140 33 -> 65 0.30095 34 -> 66 0.31085 38 -> 67 0.29983 39 -> 67 -0.16424 45 -> 71 0.15433 Excited state symmetry could not be determined. Excited State 448: Singlet-?Sym 9.5899 eV 129.29 nm f=0.0025 21 -> 47 0.10107 22 -> 48 0.20869 25 -> 61 -0.13893 27 -> 63 -0.21223 27 -> 64 -0.11900 28 -> 63 0.37131 28 -> 64 0.22672 31 -> 65 0.14878 32 -> 65 0.23188 Excited state symmetry could not be determined. Excited State 449: Singlet-?Sym 9.6097 eV 129.02 nm f=0.0001 22 -> 48 0.13917 27 -> 63 0.41793 27 -> 64 0.23484 28 -> 63 0.33458 28 -> 64 0.18864 30 -> 63 0.18978 Excited state symmetry could not be determined. Excited State 450: Singlet-?Sym 9.6282 eV 128.77 nm f=0.0048 25 -> 61 -0.22163 26 -> 62 0.10343 27 -> 63 0.21186 27 -> 64 0.14435 28 -> 63 -0.12640 29 -> 64 0.12085 32 -> 65 0.20760 32 -> 66 -0.12003 33 -> 64 0.14469 33 -> 65 0.10066 33 -> 66 0.33667 36 -> 67 0.17259 40 -> 67 -0.11121 Excited state symmetry could not be determined. Excited State 451: Singlet-?Sym 9.6301 eV 128.75 nm f=0.0085 25 -> 62 0.22557 26 -> 62 0.19580 29 -> 64 0.36728 32 -> 66 0.17405 33 -> 65 -0.18395 38 -> 67 0.26015 45 -> 71 0.21015 Excited state symmetry could not be determined. Excited State 452: Singlet-?Sym 9.6342 eV 128.69 nm f=0.0085 25 -> 61 0.13010 26 -> 62 0.55259 32 -> 65 -0.13892 33 -> 65 0.17859 39 -> 67 0.12860 Excited state symmetry could not be determined. Excited State 453: Singlet-?Sym 9.6362 eV 128.67 nm f=0.0013 25 -> 61 0.34663 26 -> 62 -0.12220 27 -> 63 -0.16077 28 -> 63 0.15684 32 -> 66 -0.16049 33 -> 64 0.14367 33 -> 65 -0.14083 33 -> 66 0.35131 34 -> 65 -0.13773 37 -> 67 -0.13621 Excited state symmetry could not be determined. Excited State 454: Singlet-?Sym 9.6494 eV 128.49 nm f=0.0011 25 -> 61 0.25712 26 -> 61 -0.32207 28 -> 63 -0.13020 32 -> 65 0.36501 33 -> 65 0.12165 36 -> 67 -0.21955 37 -> 67 -0.14452 Excited state symmetry could not be determined. Excited State 455: Singlet-?Sym 9.6544 eV 128.42 nm f=0.0004 25 -> 62 0.20601 26 -> 62 -0.20116 29 -> 64 0.16266 32 -> 65 -0.18175 32 -> 66 0.29870 33 -> 65 0.38501 33 -> 66 0.12926 38 -> 67 -0.14262 Excited state symmetry could not be determined. Excited State 456: Singlet-?Sym 9.6900 eV 127.95 nm f=0.0097 29 -> 64 -0.29645 31 -> 64 -0.10517 31 -> 66 -0.23375 32 -> 66 0.40391 33 -> 65 -0.16136 33 -> 66 0.20548 38 -> 67 0.10304 Excited state symmetry could not be determined. Excited State 457: Singlet-?Sym 9.7070 eV 127.73 nm f=0.0038 27 -> 63 -0.16521 27 -> 64 0.34076 28 -> 63 -0.14721 28 -> 64 0.33895 30 -> 63 -0.16767 30 -> 64 0.23030 30 -> 66 0.14758 36 -> 67 0.15883 44 -> 68 -0.12553 Excited state symmetry could not be determined. Excited State 458: Singlet-?Sym 9.7130 eV 127.65 nm f=0.0101 25 -> 61 0.10523 26 -> 61 0.11543 27 -> 63 0.11992 28 -> 63 -0.23918 28 -> 64 0.29216 31 -> 65 0.40662 33 -> 66 0.12910 43 -> 68 -0.13379 44 -> 68 0.19373 Excited state symmetry could not be determined. Excited State 459: Singlet-?Sym 9.7334 eV 127.38 nm f=0.0011 25 -> 62 0.52972 25 -> 63 0.15581 27 -> 65 -0.12036 29 -> 64 -0.19799 31 -> 66 -0.10660 32 -> 66 -0.14958 33 -> 65 -0.10721 Excited state symmetry could not be determined. Excited State 460: Singlet-?Sym 9.7362 eV 127.34 nm f=0.0034 27 -> 63 -0.17956 27 -> 64 0.41633 28 -> 63 0.15952 28 -> 64 -0.31429 31 -> 65 0.19453 43 -> 68 -0.11869 44 -> 68 0.23757 Excited state symmetry could not be determined. Excited State 461: Singlet-?Sym 9.7398 eV 127.30 nm f=0.0057 25 -> 63 -0.10873 26 -> 63 -0.21944 26 -> 64 -0.11535 28 -> 61 -0.12449 28 -> 65 -0.17885 29 -> 64 -0.16388 30 -> 65 -0.17368 39 -> 67 0.12929 44 -> 69 0.19156 45 -> 71 0.39790 Excited state symmetry could not be determined. Excited State 462: Singlet-?Sym 9.7627 eV 127.00 nm f=0.0085 24 -> 61 0.40488 25 -> 61 -0.14591 27 -> 63 -0.10480 27 -> 64 0.13959 31 -> 65 -0.11093 33 -> 66 0.10647 34 -> 65 0.11849 36 -> 67 -0.38929 Excited state symmetry could not be determined. Excited State 463: Singlet-?Sym 9.7863 eV 126.69 nm f=0.0133 25 -> 62 0.11108 26 -> 63 -0.22520 26 -> 64 -0.13769 27 -> 61 0.15965 27 -> 65 0.17689 29 -> 64 -0.11504 30 -> 65 0.48510 45 -> 71 0.12907 Excited state symmetry could not be determined. Excited State 464: Singlet-?Sym 9.8005 eV 126.51 nm f=0.0055 24 -> 61 -0.21679 25 -> 61 -0.13559 28 -> 64 0.18909 31 -> 65 -0.28243 37 -> 67 0.13922 40 -> 67 0.10680 40 -> 68 0.15015 43 -> 68 -0.12870 44 -> 68 0.37591 Excited state symmetry could not be determined. Excited State 465: Singlet-?Sym 9.8193 eV 126.27 nm f=0.0058 25 -> 63 -0.20113 25 -> 64 -0.10099 27 -> 65 -0.14920 28 -> 61 0.13265 28 -> 65 0.37535 31 -> 66 0.22018 35 -> 67 0.25746 42 -> 68 0.22770 44 -> 69 -0.11954 Excited state symmetry could not be determined. Excited State 466: Singlet-?Sym 9.8372 eV 126.04 nm f=0.0049 24 -> 62 0.12825 25 -> 62 0.11629 25 -> 63 -0.21114 25 -> 64 -0.10342 26 -> 63 0.43971 30 -> 65 0.15511 31 -> 66 0.19498 35 -> 67 0.11628 44 -> 69 0.21262 Excited state symmetry could not be determined. Excited State 467: Singlet-?Sym 9.8484 eV 125.89 nm f=0.0019 24 -> 61 0.12022 25 -> 61 0.20856 25 -> 65 0.10865 29 -> 65 -0.32184 40 -> 67 0.12297 40 -> 68 0.16946 43 -> 68 0.40192 44 -> 68 0.22688 Excited state symmetry could not be determined. Excited State 468: Singlet-?Sym 9.8680 eV 125.64 nm f=0.0002 25 -> 63 0.18005 27 -> 65 0.19612 28 -> 65 -0.31530 31 -> 66 0.24321 35 -> 67 0.32578 43 -> 69 -0.13745 44 -> 69 -0.22508 Excited state symmetry could not be determined. Excited State 469: Singlet-?Sym 9.8744 eV 125.56 nm f=0.0074 24 -> 61 0.22450 27 -> 64 -0.19766 30 -> 64 0.13598 30 -> 66 0.50336 36 -> 67 0.10254 42 -> 69 -0.11102 43 -> 68 -0.15425 Excited state symmetry could not be determined. Excited State 470: Singlet-?Sym 9.8882 eV 125.39 nm f=0.0011 25 -> 63 0.17121 29 -> 64 -0.12205 29 -> 66 -0.14178 30 -> 65 -0.13159 31 -> 66 0.41926 32 -> 66 0.12198 35 -> 67 -0.23705 43 -> 69 0.21017 44 -> 69 0.11510 45 -> 71 -0.15706 Excited state symmetry could not be determined. Excited State 471: Singlet-?Sym 9.9050 eV 125.17 nm f=0.0203 24 -> 62 0.21679 24 -> 63 0.14449 25 -> 63 -0.15484 26 -> 64 0.29517 27 -> 65 -0.19377 29 -> 64 -0.13628 29 -> 66 -0.15800 35 -> 67 -0.20655 44 -> 69 -0.28161 Excited state symmetry could not be determined. Excited State 472: Singlet-?Sym 9.9292 eV 124.87 nm f=0.0022 24 -> 62 0.14626 24 -> 63 -0.12834 25 -> 62 0.13348 25 -> 63 -0.28754 26 -> 63 -0.24129 26 -> 64 0.19033 27 -> 65 0.31109 29 -> 66 -0.14426 31 -> 66 -0.13327 43 -> 69 0.17903 Excited state symmetry could not be determined. Excited State 473: Singlet-?Sym 9.9360 eV 124.78 nm f=0.0674 24 -> 61 -0.25257 28 -> 66 -0.10596 30 -> 66 0.27792 34 -> 67 0.15119 36 -> 67 -0.25159 37 -> 67 0.14622 41 -> 68 0.23895 42 -> 69 -0.18052 43 -> 68 0.21920 Excited state symmetry could not be determined. Excited State 474: Singlet-?Sym 9.9443 eV 124.68 nm f=0.0334 24 -> 62 -0.25051 25 -> 63 0.19013 25 -> 64 -0.18076 26 -> 63 -0.12870 26 -> 64 0.42215 30 -> 65 0.16309 43 -> 69 0.12303 44 -> 69 0.22654 Excited state symmetry could not be determined. Excited State 475: Singlet-?Sym 9.9588 eV 124.50 nm f=0.0060 24 -> 62 0.19633 24 -> 63 0.22021 24 -> 64 0.12619 25 -> 62 -0.10306 25 -> 63 0.23951 28 -> 65 0.24031 29 -> 66 -0.19804 32 -> 67 -0.12482 33 -> 67 0.23419 35 -> 67 0.11106 42 -> 68 -0.18398 45 -> 71 0.12010 Excited state symmetry could not be determined. Excited State 476: Singlet-?Sym 9.9681 eV 124.38 nm f=0.0016 24 -> 62 -0.13140 26 -> 61 -0.10745 26 -> 65 -0.12494 27 -> 65 0.22610 28 -> 65 0.11651 29 -> 65 0.38774 30 -> 65 -0.14346 35 -> 67 -0.12612 39 -> 68 0.11173 43 -> 68 0.24168 43 -> 69 -0.16295 Excited state symmetry could not be determined. Excited State 477: Singlet-?Sym 9.9730 eV 124.32 nm f=0.0018 24 -> 62 0.11766 26 -> 65 -0.11110 27 -> 65 -0.27170 28 -> 65 -0.17481 29 -> 65 0.32185 30 -> 65 0.16238 34 -> 67 0.10058 35 -> 67 0.12722 39 -> 68 -0.10866 43 -> 68 0.16402 43 -> 69 0.26236 Excited state symmetry could not be determined. Excited State 478: Singlet-?Sym 9.9941 eV 124.06 nm f=0.0061 24 -> 63 0.11444 25 -> 64 0.15186 26 -> 64 -0.11100 29 -> 66 -0.18273 32 -> 67 0.18414 33 -> 67 -0.19107 34 -> 67 0.15246 39 -> 68 0.17357 41 -> 69 0.12050 42 -> 68 0.37750 43 -> 69 0.11419 Excited state symmetry could not be determined. Excited State 479: Singlet-?Sym 9.9959 eV 124.03 nm f=0.0006 26 -> 65 0.11633 31 -> 67 -0.13416 32 -> 67 0.16265 33 -> 67 0.18067 34 -> 67 0.50953 41 -> 68 -0.18007 42 -> 68 -0.11114 43 -> 68 -0.12268 Excited state symmetry could not be determined. Excited State 480: Singlet-?Sym 10.0200 eV 123.74 nm f=0.0013 27 -> 66 -0.15988 28 -> 66 0.39584 30 -> 66 0.16323 34 -> 67 0.11660 42 -> 69 0.46625 Excited state symmetry could not be determined. Excited State 481: Singlet-?Sym 10.0535 eV 123.32 nm f=0.0003 24 -> 63 0.17847 24 -> 64 0.25103 25 -> 63 -0.11757 25 -> 64 0.38771 26 -> 64 0.19010 29 -> 66 0.22421 41 -> 69 -0.20713 43 -> 69 -0.15462 44 -> 69 0.15134 Excited state symmetry could not be determined. Excited State 482: Singlet-?Sym 10.0598 eV 123.25 nm f=0.0069 24 -> 62 0.40560 24 -> 63 -0.21230 24 -> 64 0.16290 25 -> 63 0.21003 25 -> 64 -0.27068 26 -> 63 -0.10212 29 -> 66 0.19750 33 -> 67 -0.11948 42 -> 68 0.14863 Excited state symmetry could not be determined. Excited State 483: Singlet-?Sym 10.0706 eV 123.12 nm f=0.0019 22 -> 49 0.10609 27 -> 66 0.20915 28 -> 66 0.50327 42 -> 69 -0.35473 Excited state symmetry could not be determined. Excited State 484: Singlet-?Sym 10.0757 eV 123.05 nm f=0.0000 27 -> 66 0.57641 28 -> 66 -0.12164 30 -> 66 0.13233 34 -> 67 0.13735 39 -> 69 0.10069 42 -> 69 0.23328 Excited state symmetry could not be determined. Excited State 485: Singlet-?Sym 10.0978 eV 122.78 nm f=0.0075 24 -> 63 0.18956 24 -> 64 0.14693 29 -> 66 0.35354 39 -> 68 0.10754 40 -> 69 -0.16968 41 -> 69 0.21692 42 -> 68 -0.12140 43 -> 69 0.31986 44 -> 69 -0.12087 Excited state symmetry could not be determined. Excited State 486: Singlet-?Sym 10.1015 eV 122.74 nm f=0.0004 32 -> 67 -0.20957 33 -> 67 0.38279 35 -> 67 -0.27503 39 -> 68 -0.11006 40 -> 69 -0.12560 41 -> 69 0.19452 42 -> 68 0.32639 Excited state symmetry could not be determined. Excited State 487: Singlet-?Sym 10.1066 eV 122.68 nm f=0.0001 22 -> 46 0.17466 22 -> 49 0.64356 Excited state symmetry could not be determined. Excited State 488: Singlet-?Sym 10.1086 eV 122.65 nm f=0.0050 24 -> 63 -0.31734 25 -> 64 0.21721 26 -> 64 0.14390 26 -> 66 0.10418 27 -> 65 -0.12136 33 -> 67 0.10727 39 -> 67 0.12319 39 -> 68 0.42932 Excited state symmetry could not be determined. Excited State 489: Singlet-?Sym 10.1239 eV 122.47 nm f=0.0003 24 -> 61 0.10932 26 -> 65 0.55200 29 -> 65 0.20703 34 -> 67 -0.16353 40 -> 68 0.16449 44 -> 68 -0.12599 Excited state symmetry could not be determined. Excited State 490: Singlet-?Sym 10.1600 eV 122.03 nm f=0.0149 24 -> 61 -0.11214 24 -> 65 -0.11299 25 -> 65 0.29659 26 -> 65 -0.20741 31 -> 67 -0.16432 32 -> 67 0.33962 33 -> 67 0.18449 34 -> 67 -0.18932 39 -> 69 0.18795 40 -> 68 0.10923 44 -> 68 -0.15809 Excited state symmetry could not be determined. Excited State 491: Singlet-?Sym 10.1649 eV 121.97 nm f=0.0246 24 -> 61 -0.13375 25 -> 65 0.20450 26 -> 65 0.10578 31 -> 67 0.12738 32 -> 67 -0.24313 33 -> 67 -0.16384 39 -> 69 0.41458 41 -> 68 -0.28554 Excited state symmetry could not be determined. Excited State 492: Singlet-?Sym 10.1902 eV 121.67 nm f=0.0161 25 -> 64 0.12088 26 -> 66 0.13843 30 -> 67 -0.12471 32 -> 67 0.11035 33 -> 67 -0.16442 36 -> 69 -0.10935 39 -> 68 -0.16524 40 -> 69 -0.24034 41 -> 69 0.40533 43 -> 69 -0.15482 44 -> 69 0.11661 Excited state symmetry could not be determined. Excited State 493: Singlet-?Sym 10.2028 eV 121.52 nm f=0.0086 25 -> 65 -0.15000 26 -> 66 0.17412 29 -> 66 0.10518 32 -> 67 0.10868 39 -> 68 -0.23362 39 -> 69 0.16491 40 -> 69 0.40563 44 -> 69 -0.16873 45 -> 71 0.11261 Excited state symmetry could not be determined. Excited State 494: Singlet-?Sym 10.2052 eV 121.49 nm f=0.0243 24 -> 61 0.12337 25 -> 65 -0.31936 39 -> 69 0.44591 40 -> 68 0.17601 40 -> 69 -0.17595 41 -> 68 0.16537 Excited state symmetry could not be determined. Excited State 495: Singlet-?Sym 10.2482 eV 120.98 nm f=0.0033 24 -> 65 -0.13768 25 -> 65 0.12425 32 -> 67 -0.21361 33 -> 67 -0.12734 34 -> 67 0.12456 40 -> 68 0.49328 41 -> 68 0.13910 43 -> 68 -0.18219 44 -> 68 -0.15345 Excited state symmetry could not be determined. Excited State 496: Singlet-?Sym 10.2736 eV 120.68 nm f=0.0205 24 -> 62 -0.11340 24 -> 63 -0.14410 24 -> 64 0.44419 24 -> 66 -0.11699 25 -> 64 -0.11454 26 -> 66 0.15783 29 -> 66 -0.16331 37 -> 69 -0.13101 38 -> 68 -0.10039 45 -> 72 -0.20877 Excited state symmetry could not be determined. Excited State 497: Singlet-?Sym 10.2753 eV 120.66 nm f=0.1168 24 -> 64 -0.12490 25 -> 65 0.34259 29 -> 67 -0.14600 34 -> 67 0.10556 36 -> 68 -0.19864 37 -> 68 0.17103 40 -> 68 -0.16942 41 -> 68 0.30843 Excited state symmetry could not be determined. Excited State 498: Singlet-?Sym 10.2939 eV 120.44 nm f=0.0192 21 -> 48 -0.10278 24 -> 63 0.13020 25 -> 66 -0.13873 26 -> 66 -0.28879 38 -> 68 0.10791 39 -> 68 0.14934 40 -> 69 0.29258 41 -> 69 0.29995 43 -> 69 -0.19776 45 -> 71 -0.11777 Excited state symmetry could not be determined. Excited State 499: Singlet-?Sym 10.3288 eV 120.04 nm f=0.0126 21 -> 46 0.13222 21 -> 48 -0.16393 24 -> 63 0.21062 24 -> 64 -0.16778 25 -> 64 -0.12990 26 -> 66 0.47895 37 -> 69 -0.13270 38 -> 68 0.11546 39 -> 68 0.11247 45 -> 71 -0.10432 Excited state symmetry could not be determined. Excited State 500: Singlet-?Sym 10.3583 eV 119.70 nm f=0.0032 38 -> 68 -0.31290 38 -> 69 0.58436 Excited state symmetry could not be determined. Excited State 501: Singlet-?Sym 10.3648 eV 119.62 nm f=0.0029 24 -> 64 0.15431 25 -> 66 0.56658 36 -> 69 0.16610 38 -> 69 0.10581 41 -> 69 0.11862 45 -> 72 0.11317 Excited state symmetry could not be determined. Excited State 502: Singlet-?Sym 10.3762 eV 119.49 nm f=0.0005 30 -> 67 -0.18223 36 -> 69 -0.10842 38 -> 68 0.52448 38 -> 69 0.29753 Excited state symmetry could not be determined. Excited State 503: Singlet-?Sym 10.3875 eV 119.36 nm f=0.0384 21 -> 46 -0.23762 21 -> 48 0.39389 22 -> 50 -0.24694 27 -> 67 -0.12368 30 -> 67 0.30046 38 -> 68 0.16614 Excited state symmetry could not be determined. Excited State 504: Singlet-?Sym 10.4019 eV 119.19 nm f=0.0036 24 -> 65 0.27944 36 -> 68 0.19834 37 -> 68 0.56408 38 -> 69 -0.10163 Excited state symmetry could not be determined. Excited State 505: Singlet-?Sym 10.4262 eV 118.92 nm f=0.0048 21 -> 48 0.15780 22 -> 50 -0.14557 23 -> 51 0.10443 25 -> 66 -0.16429 26 -> 66 0.10216 27 -> 67 0.15170 30 -> 67 -0.36469 37 -> 69 0.36742 39 -> 68 0.12972 Excited state symmetry could not be determined. Excited State 506: Singlet-?Sym 10.4456 eV 118.70 nm f=0.0242 24 -> 65 -0.12745 26 -> 67 0.12187 29 -> 67 0.51700 31 -> 67 -0.26425 32 -> 67 -0.13221 36 -> 68 0.14095 41 -> 68 0.14209 Excited state symmetry could not be determined. Excited State 507: Singlet-?Sym 10.4606 eV 118.52 nm f=0.0075 23 -> 51 0.13392 24 -> 66 -0.28101 30 -> 67 -0.18000 36 -> 69 -0.27899 37 -> 69 -0.29970 38 -> 68 -0.11435 45 -> 72 0.33518 Excited state symmetry could not be determined. Excited State 508: Singlet-?Sym 10.4775 eV 118.33 nm f=0.0303 29 -> 67 -0.13616 31 -> 67 0.19075 35 -> 69 0.10418 36 -> 68 0.55494 37 -> 68 -0.15990 37 -> 69 0.10090 41 -> 68 0.14830 Excited state symmetry could not be determined. Excited State 509: Singlet-?Sym 10.4960 eV 118.13 nm f=0.0030 22 -> 50 -0.19942 24 -> 65 -0.10927 30 -> 67 -0.13541 36 -> 68 0.10396 36 -> 69 0.46955 37 -> 69 -0.32352 45 -> 72 -0.10038 Excited state symmetry could not be determined. Excited State 510: Singlet-?Sym 10.5013 eV 118.07 nm f=0.0075 24 -> 65 0.54123 25 -> 65 0.15339 31 -> 67 -0.10222 35 -> 69 0.10425 37 -> 68 -0.29130 37 -> 69 -0.12058 Excited state symmetry could not be determined. Excited State 511: Singlet-?Sym 10.5179 eV 117.88 nm f=0.0995 21 -> 48 -0.12726 23 -> 51 0.61513 24 -> 66 0.11061 30 -> 67 0.10845 37 -> 69 0.10476 Excited state symmetry could not be determined. Excited State 512: Singlet-?Sym 10.5281 eV 117.77 nm f=0.0016 29 -> 67 0.35694 31 -> 67 0.51250 32 -> 67 0.20313 33 -> 67 0.11053 36 -> 68 -0.10742 Excited state symmetry could not be determined. Excited State 513: Singlet-?Sym 10.5498 eV 117.52 nm f=0.0143 22 -> 50 0.18395 23 -> 51 -0.13938 24 -> 62 -0.10394 25 -> 66 -0.19405 36 -> 69 0.26998 45 -> 72 0.45997 Excited state symmetry could not be determined. Excited State 514: Singlet-?Sym 10.5929 eV 117.04 nm f=0.0324 21 -> 48 0.17851 22 -> 50 0.40279 23 -> 51 0.10442 24 -> 64 -0.11462 24 -> 66 -0.37433 36 -> 69 0.12547 45 -> 72 -0.21086 45 -> 73 0.11780 Excited state symmetry could not be determined. Excited State 515: Singlet-?Sym 10.6564 eV 116.35 nm f=0.0338 21 -> 48 0.16430 22 -> 50 0.22236 24 -> 66 0.26816 35 -> 68 0.37010 35 -> 69 -0.31581 37 -> 69 -0.11475 Excited state symmetry could not be determined. Excited State 516: Singlet-?Sym 10.6597 eV 116.31 nm f=0.0333 21 -> 48 0.17988 22 -> 50 0.22885 24 -> 66 0.29403 34 -> 68 -0.10368 35 -> 68 -0.12805 35 -> 69 0.43232 37 -> 69 -0.13854 Excited state symmetry could not be determined. Excited State 517: Singlet-?Sym 10.6734 eV 116.16 nm f=0.0095 24 -> 66 -0.13140 30 -> 67 0.10228 35 -> 68 0.51315 35 -> 69 0.33830 Excited state symmetry could not be determined. Excited State 518: Singlet-?Sym 10.7413 eV 115.43 nm f=0.0277 21 -> 46 0.21402 21 -> 48 0.10853 21 -> 49 0.36940 23 -> 52 -0.11129 27 -> 67 0.34022 28 -> 67 0.24670 30 -> 67 0.21239 44 -> 70 -0.10386 Excited state symmetry could not be determined. Excited State 519: Singlet-?Sym 10.7649 eV 115.17 nm f=0.0202 21 -> 46 -0.11478 21 -> 48 -0.10497 21 -> 49 -0.24827 23 -> 52 0.16466 28 -> 67 0.55030 28 -> 68 -0.10557 30 -> 67 0.14782 44 -> 70 0.13988 Excited state symmetry could not be determined. Excited State 520: Singlet-?Sym 10.7701 eV 115.12 nm f=0.0024 24 -> 65 -0.15829 34 -> 68 0.63140 35 -> 69 0.14339 Excited state symmetry could not be determined. Excited State 521: Singlet-?Sym 10.7781 eV 115.03 nm f=0.0102 21 -> 49 -0.16785 23 -> 52 0.14906 27 -> 67 0.51469 28 -> 67 -0.26488 30 -> 67 0.14637 44 -> 70 0.13314 Excited state symmetry could not be determined. Excited State 522: Singlet-?Sym 10.8222 eV 114.56 nm f=0.0317 21 -> 49 0.13406 23 -> 52 0.60063 34 -> 69 -0.21343 Excited state symmetry could not be determined. Excited State 523: Singlet-?Sym 10.8352 eV 114.43 nm f=0.0042 21 -> 49 0.12416 23 -> 52 0.16464 24 -> 66 -0.10046 34 -> 69 0.56038 35 -> 68 -0.10640 43 -> 70 0.10269 44 -> 70 0.12505 45 -> 73 -0.16250 Excited state symmetry could not be determined. Excited State 524: Singlet-?Sym 10.8719 eV 114.04 nm f=0.0015 23 -> 53 -0.17662 24 -> 67 -0.29106 25 -> 67 -0.32244 26 -> 67 0.48522 Excited state symmetry could not be determined. Excited State 525: Singlet-?Sym 10.8806 eV 113.95 nm f=0.0051 23 -> 53 0.53175 24 -> 67 -0.13875 25 -> 67 -0.18256 32 -> 68 -0.29986 33 -> 68 -0.15849 Excited state symmetry could not be determined. Excited State 526: Singlet-?Sym 10.9212 eV 113.53 nm f=0.0126 23 -> 53 0.36049 25 -> 67 0.18049 26 -> 67 0.19699 31 -> 68 -0.11457 32 -> 68 0.42030 33 -> 68 0.23279 Excited state symmetry could not be determined. Excited State 527: Singlet-?Sym 10.9384 eV 113.35 nm f=0.0008 23 -> 52 0.11002 32 -> 69 0.50383 33 -> 69 0.29470 34 -> 69 0.12726 44 -> 71 -0.10973 45 -> 73 0.18506 Excited state symmetry could not be determined. Excited State 528: Singlet-?Sym 10.9627 eV 113.10 nm f=0.0018 24 -> 67 0.12216 25 -> 67 0.39615 26 -> 67 0.34450 29 -> 67 -0.15991 31 -> 68 -0.17504 32 -> 68 -0.23573 33 -> 68 -0.20196 Excited state symmetry could not be determined. Excited State 529: Singlet-?Sym 10.9729 eV 112.99 nm f=0.0182 32 -> 68 -0.13734 33 -> 68 0.22462 33 -> 69 -0.18416 34 -> 69 0.15292 43 -> 70 0.10041 44 -> 70 -0.31597 44 -> 71 0.15119 45 -> 73 0.40836 Excited state symmetry could not be determined. Excited State 530: Singlet-?Sym 10.9787 eV 112.93 nm f=0.0086 32 -> 68 0.21570 32 -> 69 -0.26863 33 -> 68 -0.34170 33 -> 69 0.39172 44 -> 70 -0.17613 45 -> 73 0.17387 Excited state symmetry could not be determined. Excited State 531: Singlet-?Sym 10.9908 eV 112.81 nm f=0.0043 32 -> 68 -0.23571 32 -> 69 -0.24528 33 -> 68 0.40017 33 -> 69 0.41077 44 -> 70 0.10733 Excited state symmetry could not be determined. Excited State 532: Singlet-?Sym 11.0281 eV 112.43 nm f=0.0360 21 -> 49 0.17433 30 -> 68 -0.10107 31 -> 69 -0.18464 32 -> 69 -0.10090 44 -> 70 0.34229 44 -> 71 -0.23104 45 -> 73 0.36870 Excited state symmetry could not be determined. Excited State 533: Singlet-?Sym 11.0366 eV 112.34 nm f=0.0040 25 -> 67 0.11637 26 -> 67 0.12016 30 -> 69 -0.15589 31 -> 68 0.60530 Excited state symmetry could not be determined. Excited State 534: Singlet-?Sym 11.0597 eV 112.10 nm f=0.0029 21 -> 49 0.10291 31 -> 69 0.59217 32 -> 69 -0.11183 43 -> 70 0.20735 44 -> 70 0.11668 Excited state symmetry could not be determined. Excited State 535: Singlet-?Sym 11.1295 eV 111.40 nm f=0.0097 29 -> 69 -0.10794 30 -> 68 -0.24803 32 -> 69 0.12156 44 -> 70 0.22915 44 -> 71 0.54820 Excited state symmetry could not be determined. Excited State 536: Singlet-?Sym 11.1436 eV 111.26 nm f=0.0054 24 -> 67 0.55297 25 -> 67 -0.30456 25 -> 68 0.10556 26 -> 67 0.12209 30 -> 69 -0.16579 31 -> 68 -0.10181 Excited state symmetry could not be determined. Excited State 537: Singlet-?Sym 11.1602 eV 111.09 nm f=0.0179 24 -> 67 -0.13645 30 -> 68 0.42614 30 -> 69 -0.37169 31 -> 68 -0.11083 43 -> 70 -0.15401 44 -> 70 0.12820 44 -> 71 0.14591 Excited state symmetry could not be determined. Excited State 538: Singlet-?Sym 11.1663 eV 111.03 nm f=0.0184 24 -> 67 0.10985 28 -> 68 0.10834 30 -> 68 0.29793 30 -> 69 0.44473 31 -> 68 0.10257 42 -> 70 0.13995 43 -> 70 -0.25401 44 -> 70 0.11226 Excited state symmetry could not be determined. Excited State 539: Singlet-?Sym 11.1765 eV 110.93 nm f=0.0037 27 -> 68 0.19726 28 -> 69 0.13797 29 -> 69 0.17694 30 -> 68 0.25147 30 -> 69 0.13763 31 -> 69 -0.11361 41 -> 70 0.16000 43 -> 70 0.45804 Excited state symmetry could not be determined. Excited State 540: Singlet-?Sym 11.1785 eV 110.91 nm f=0.0015 27 -> 69 -0.25749 28 -> 66 -0.10136 28 -> 69 0.45689 42 -> 70 -0.32254 42 -> 71 0.15335 43 -> 70 -0.16564 Excited state symmetry could not be determined. Excited State 541: Singlet-?Sym 11.2399 eV 110.31 nm f=0.0005 27 -> 68 -0.26288 28 -> 68 0.45264 29 -> 69 0.20088 41 -> 70 0.16817 42 -> 70 -0.23012 43 -> 71 -0.17441 Excited state symmetry could not be determined. Excited State 542: Singlet-?Sym 11.2442 eV 110.26 nm f=0.0002 21 -> 50 -0.17975 27 -> 68 -0.14940 28 -> 68 0.10867 28 -> 69 0.36711 29 -> 69 0.13961 30 -> 69 -0.16564 42 -> 70 0.45018 Excited state symmetry could not be determined. Excited State 543: Singlet-?Sym 11.2522 eV 110.19 nm f=0.0141 21 -> 50 0.59781 27 -> 69 -0.14370 29 -> 68 -0.22086 42 -> 70 0.17755 Excited state symmetry could not be determined. Excited State 544: Singlet-?Sym 11.2709 eV 110.00 nm f=0.0026 21 -> 50 0.15201 28 -> 68 0.16777 29 -> 68 0.52239 29 -> 69 -0.21099 40 -> 70 -0.10977 41 -> 70 0.14448 Excited state symmetry could not be determined. Excited State 545: Singlet-?Sym 11.2798 eV 109.92 nm f=0.0025 21 -> 50 0.10025 26 -> 69 -0.12858 28 -> 68 -0.16786 29 -> 68 0.34131 29 -> 69 0.41897 40 -> 70 0.15004 41 -> 70 -0.18819 43 -> 71 -0.10088 Excited state symmetry could not be determined. Excited State 546: Singlet-?Sym 11.2958 eV 109.76 nm f=0.0101 27 -> 68 0.52419 28 -> 68 0.30358 30 -> 68 -0.20591 41 -> 70 -0.14109 Excited state symmetry could not be determined. Excited State 547: Singlet-?Sym 11.3124 eV 109.60 nm f=0.0256 21 -> 50 0.16446 27 -> 69 0.57034 28 -> 69 0.22199 42 -> 70 -0.15442 Excited state symmetry could not be determined. Excited State 548: Singlet-?Sym 11.3294 eV 109.44 nm f=0.0061 26 -> 69 -0.12723 27 -> 68 0.17494 28 -> 68 -0.15963 29 -> 69 0.13405 40 -> 70 -0.13387 41 -> 70 0.42683 41 -> 71 -0.25494 43 -> 70 -0.16973 43 -> 71 -0.20943 Excited state symmetry could not be determined. Excited State 549: Singlet-?Sym 11.3371 eV 109.36 nm f=0.0006 39 -> 70 0.64162 39 -> 71 -0.22202 Excited state symmetry could not be determined. Excited State 550: Singlet-?Sym 11.3375 eV 109.36 nm f=0.0350 21 -> 48 -0.12443 21 -> 49 0.13089 22 -> 47 -0.11533 23 -> 54 0.55136 23 -> 58 -0.13551 40 -> 70 -0.11408 41 -> 71 0.11602 43 -> 71 -0.10267 Excited state symmetry could not be determined. Excited State 551: Singlet-?Sym 11.4186 eV 108.58 nm f=0.0176 23 -> 54 0.18442 29 -> 69 0.13613 40 -> 70 0.42222 41 -> 70 0.16031 41 -> 71 -0.18564 43 -> 71 0.37461 Excited state symmetry could not be determined. Excited State 552: Singlet-?Sym 11.4246 eV 108.52 nm f=0.0075 26 -> 69 -0.18865 29 -> 69 -0.27262 37 -> 70 0.17678 40 -> 70 0.38743 40 -> 71 -0.14794 41 -> 70 0.13693 41 -> 71 0.12059 43 -> 71 -0.28547 44 -> 70 -0.10058 Excited state symmetry could not be determined. Excited State 553: Singlet-?Sym 11.4353 eV 108.42 nm f=0.0000 28 -> 69 -0.12419 39 -> 70 0.12650 39 -> 71 0.11844 42 -> 70 0.12058 42 -> 71 0.62952 Excited state symmetry could not be determined. Excited State 554: Singlet-?Sym 11.4600 eV 108.19 nm f=0.0134 23 -> 55 0.69208 Excited state symmetry could not be determined. Excited State 555: Singlet-?Sym 11.4820 eV 107.98 nm f=0.0008 25 -> 68 -0.12748 26 -> 68 0.61475 39 -> 71 -0.20504 Excited state symmetry could not be determined. Excited State 556: Singlet-?Sym 11.5143 eV 107.68 nm f=0.0061 25 -> 68 -0.14611 26 -> 68 0.16243 38 -> 70 -0.34480 38 -> 71 0.14983 39 -> 70 0.17354 39 -> 71 0.46140 42 -> 71 -0.13916 Excited state symmetry could not be determined. Excited State 557: Singlet-?Sym 11.5161 eV 107.66 nm f=0.0002 23 -> 54 -0.10154 25 -> 68 -0.10461 25 -> 69 0.14719 26 -> 69 0.44514 37 -> 70 -0.21663 40 -> 70 0.15106 41 -> 70 0.18904 41 -> 71 0.26452 43 -> 71 -0.11539 Excited state symmetry could not be determined. Excited State 558: Singlet-?Sym 11.5247 eV 107.58 nm f=0.0027 25 -> 68 -0.20362 38 -> 70 0.55120 38 -> 71 -0.12849 39 -> 71 0.31375 Excited state symmetry could not be determined. Excited State 559: Singlet-?Sym 11.5440 eV 107.40 nm f=0.0126 25 -> 69 0.16176 37 -> 71 0.16095 40 -> 70 0.13370 40 -> 71 0.36671 41 -> 70 -0.18446 41 -> 71 -0.30605 43 -> 71 -0.27261 Excited state symmetry could not be determined. Excited State 560: Singlet-?Sym 11.5565 eV 107.29 nm f=0.0115 25 -> 68 0.59917 26 -> 68 0.18189 29 -> 68 0.10388 38 -> 70 0.10887 39 -> 71 0.19064 Excited state symmetry could not be determined. Excited State 561: Singlet-?Sym 11.5681 eV 107.18 nm f=0.0023 25 -> 69 -0.28068 26 -> 69 0.19692 36 -> 70 -0.23667 37 -> 70 0.43307 40 -> 71 0.24535 Excited state symmetry could not be determined. Excited State 562: Singlet-?Sym 11.6172 eV 106.72 nm f=0.0043 25 -> 69 0.50622 37 -> 70 0.36304 37 -> 71 -0.17571 Excited state symmetry could not be determined. Excited State 563: Singlet-?Sym 11.6303 eV 106.60 nm f=0.0074 25 -> 69 -0.11513 26 -> 69 0.22645 36 -> 70 0.54794 36 -> 71 -0.13118 37 -> 70 0.18933 40 -> 70 -0.11032 Excited state symmetry could not be determined. Excited State 564: Singlet-?Sym 11.6365 eV 106.55 nm f=0.0016 22 -> 51 0.68596 22 -> 52 0.12071 Excited state symmetry could not be determined. Excited State 565: Singlet-?Sym 11.6527 eV 106.40 nm f=0.0461 21 -> 46 -0.13874 21 -> 49 0.19232 22 -> 47 -0.18693 22 -> 53 0.29833 23 -> 54 -0.12977 23 -> 56 0.40407 26 -> 69 -0.13411 36 -> 70 0.13933 Excited state symmetry could not be determined. Excited State 566: Singlet-?Sym 11.6797 eV 106.15 nm f=0.0271 22 -> 53 -0.15046 23 -> 54 0.17298 23 -> 56 0.51170 23 -> 58 0.12974 26 -> 69 0.10204 36 -> 70 -0.20080 40 -> 71 -0.13426 41 -> 71 -0.14063 Excited state symmetry could not be determined. Excited State 567: Singlet-?Sym 11.7040 eV 105.93 nm f=0.0102 22 -> 53 -0.14462 23 -> 56 0.16775 25 -> 69 0.11861 26 -> 69 -0.21463 36 -> 70 0.12148 36 -> 71 0.10048 40 -> 71 0.38769 41 -> 71 0.34176 Excited state symmetry could not be determined. Excited State 568: Singlet-?Sym 11.7319 eV 105.68 nm f=0.0016 38 -> 70 0.19762 38 -> 71 0.63753 Excited state symmetry could not be determined. Excited State 569: Singlet-?Sym 11.7811 eV 105.24 nm f=0.0115 25 -> 69 0.11496 37 -> 70 0.14959 37 -> 71 0.60461 40 -> 71 -0.16808 Excited state symmetry could not be determined. Excited State 570: Singlet-?Sym 11.7864 eV 105.19 nm f=0.0055 24 -> 68 0.61026 35 -> 70 0.28398 Excited state symmetry could not be determined. Excited State 571: Singlet-?Sym 11.8187 eV 104.91 nm f=0.0020 24 -> 69 -0.27367 34 -> 71 0.10943 36 -> 70 0.12074 36 -> 71 0.57412 40 -> 71 -0.12531 Excited state symmetry could not be determined. Excited State 572: Singlet-?Sym 11.8302 eV 104.80 nm f=0.0199 24 -> 68 -0.29359 35 -> 70 0.59739 Excited state symmetry could not be determined. Excited State 573: Singlet-?Sym 11.8845 eV 104.32 nm f=0.0020 23 -> 58 0.12394 24 -> 69 0.55758 34 -> 70 -0.13232 34 -> 71 0.11164 36 -> 71 0.22231 41 -> 71 -0.12250 43 -> 72 0.13176 Excited state symmetry could not be determined. Excited State 574: Singlet-?Sym 11.9300 eV 103.93 nm f=0.0010 22 -> 51 -0.12247 22 -> 52 0.67502 Excited state symmetry could not be determined. Excited State 575: Singlet-?Sym 11.9320 eV 103.91 nm f=0.0089 23 -> 57 0.33115 23 -> 58 -0.29659 31 -> 70 0.25505 32 -> 70 0.25523 33 -> 70 0.14662 34 -> 70 0.29544 Excited state symmetry could not be determined. Excited State 576: Singlet-?Sym 11.9581 eV 103.68 nm f=0.0042 23 -> 56 -0.10131 23 -> 57 0.56266 23 -> 58 0.29909 23 -> 60 0.13739 32 -> 70 -0.12312 Excited state symmetry could not be determined. Excited State 577: Singlet-?Sym 11.9710 eV 103.57 nm f=0.0066 22 -> 53 0.10845 23 -> 57 -0.15668 23 -> 58 0.22664 34 -> 70 0.49779 44 -> 72 -0.31507 Excited state symmetry could not be determined. Excited State 578: Singlet-?Sym 11.9931 eV 103.38 nm f=0.0311 22 -> 53 0.13963 23 -> 58 0.27149 34 -> 70 0.19468 44 -> 72 0.54548 Excited state symmetry could not be determined. Excited State 579: Singlet-?Sym 12.0201 eV 103.15 nm f=0.0048 23 -> 59 0.69621 Excited state symmetry could not be determined. Excited State 580: Singlet-?Sym 12.0339 eV 103.03 nm f=0.0121 32 -> 71 -0.16641 33 -> 70 -0.18355 33 -> 71 0.30625 35 -> 70 0.15496 35 -> 71 0.51632 Excited state symmetry could not be determined. Excited State 581: Singlet-?Sym 12.0656 eV 102.76 nm f=0.0049 32 -> 70 -0.18769 33 -> 70 0.58702 35 -> 71 0.26596 Excited state symmetry could not be determined. Excited State 582: Singlet-?Sym 12.0674 eV 102.74 nm f=0.0283 22 -> 53 0.15743 23 -> 58 0.23903 23 -> 60 0.14098 24 -> 69 -0.11499 31 -> 70 0.24761 32 -> 70 0.42505 34 -> 70 -0.18236 44 -> 72 -0.12973 Excited state symmetry could not be determined. Excited State 583: Singlet-?Sym 12.0848 eV 102.60 nm f=0.0006 31 -> 70 0.50817 32 -> 70 -0.35029 33 -> 70 -0.17743 45 -> 74 -0.16904 Excited state symmetry could not be determined. Excited State 584: Singlet-?Sym 12.1531 eV 102.02 nm f=0.0003 27 -> 70 0.34177 28 -> 70 0.22068 30 -> 70 0.55463 Excited state symmetry could not be determined. Excited State 585: Singlet-?Sym 12.1886 eV 101.72 nm f=0.0525 22 -> 53 0.11242 23 -> 58 -0.13046 23 -> 60 0.50254 32 -> 71 0.15308 34 -> 71 -0.20840 43 -> 72 -0.20984 45 -> 74 0.13385 Excited state symmetry could not be determined. Excited State 586: Singlet-?Sym 12.1957 eV 101.66 nm f=0.0019 23 -> 58 -0.11031 23 -> 60 0.30264 31 -> 70 -0.11602 31 -> 71 -0.10810 34 -> 71 0.28253 43 -> 72 0.43928 Excited state symmetry could not be determined. Excited State 587: Singlet-?Sym 12.2298 eV 101.38 nm f=0.0058 23 -> 60 -0.17929 31 -> 71 0.15039 32 -> 71 0.50735 33 -> 71 0.30687 44 -> 72 -0.13434 Excited state symmetry could not be determined. Excited State 588: Singlet-?Sym 12.2392 eV 101.30 nm f=0.0045 34 -> 71 0.48420 36 -> 71 -0.10690 43 -> 72 -0.29117 45 -> 74 0.33170 Excited state symmetry could not be determined. Excited State 589: Singlet-?Sym 12.2535 eV 101.18 nm f=0.0015 32 -> 71 -0.29006 33 -> 70 0.13466 33 -> 71 0.46554 35 -> 71 -0.28202 42 -> 72 -0.21804 Excited state symmetry could not be determined. Excited State 590: Singlet-?Sym 12.2562 eV 101.16 nm f=0.0012 27 -> 70 -0.29037 28 -> 70 0.58506 42 -> 72 -0.15108 Excited state symmetry could not be determined. Excited State 591: Singlet-?Sym 12.2894 eV 100.89 nm f=0.0122 22 -> 53 -0.10959 29 -> 70 0.16919 31 -> 70 0.13753 34 -> 71 -0.18706 43 -> 72 0.22222 43 -> 73 0.12962 44 -> 73 -0.23234 45 -> 74 0.47858 Excited state symmetry could not be determined. Excited State 592: Singlet-?Sym 12.3007 eV 100.79 nm f=0.0052 27 -> 71 0.16796 28 -> 70 0.15210 28 -> 71 -0.15272 30 -> 71 0.12243 33 -> 71 0.15945 35 -> 71 -0.12619 42 -> 72 0.49816 42 -> 73 0.11557 44 -> 73 -0.19064 Excited state symmetry could not be determined. Excited State 593: Singlet-?Sym 12.3012 eV 100.79 nm f=0.0018 32 -> 71 -0.10986 41 -> 72 0.17577 42 -> 72 0.18446 43 -> 72 0.15632 44 -> 73 0.52483 45 -> 74 0.19173 Excited state symmetry could not be determined. Excited State 594: Singlet-?Sym 12.3145 eV 100.68 nm f=0.0574 22 -> 54 0.65718 22 -> 58 -0.10397 Excited state symmetry could not be determined. Excited State 595: Singlet-?Sym 12.3590 eV 100.32 nm f=0.0038 21 -> 51 0.14018 29 -> 70 0.10986 31 -> 71 0.44484 32 -> 71 -0.10443 34 -> 71 0.10008 37 -> 72 -0.10883 40 -> 72 -0.17378 41 -> 72 0.31391 44 -> 73 -0.11890 Excited state symmetry could not be determined. Excited State 596: Singlet-?Sym 12.3704 eV 100.23 nm f=0.0056 21 -> 51 0.62024 29 -> 70 -0.19213 41 -> 72 -0.14990 Excited state symmetry could not be determined. Excited State 597: Singlet-?Sym 12.3799 eV 100.15 nm f=0.0079 27 -> 70 0.44299 28 -> 70 0.18002 30 -> 70 -0.30461 30 -> 71 0.14199 39 -> 72 -0.28391 42 -> 72 -0.11312 Excited state symmetry could not be determined. Excited State 598: Singlet-?Sym 12.3907 eV 100.06 nm f=0.0051 21 -> 51 0.12011 31 -> 71 -0.38476 40 -> 72 -0.27918 41 -> 72 0.38991 Excited state symmetry could not be determined. Excited State 599: Singlet-?Sym 12.4082 eV 99.92 nm f=0.0381 21 -> 51 0.18565 25 -> 70 -0.10067 26 -> 70 -0.12800 29 -> 70 0.50775 37 -> 72 0.11586 40 -> 72 0.18678 44 -> 73 0.15635 45 -> 74 -0.14981 Excited state symmetry could not be determined. Excited State 600: Singlet-?Sym 12.4103 eV 99.90 nm f=0.0028 27 -> 70 0.21813 28 -> 71 0.15148 30 -> 70 -0.10795 30 -> 71 0.24745 39 -> 72 0.55114 39 -> 73 0.11239 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -897.499612608 Copying the excited state density for this state as the 1-particle RhoCI density. Leave Link 914 at Sat May 10 09:18:27 2008, MaxMem= 1468006400 cpu: 7401.5 (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. ********************************************************************** Alpha occ. eigenvalues -- -19.24402 -10.33064 -4.31347 -4.29462 -4.28626 Alpha occ. eigenvalues -- -4.28003 -2.82518 -2.81878 -2.81635 -2.80452 Alpha occ. eigenvalues -- -2.80208 -2.80107 -2.79646 -2.79377 -2.79076 Alpha occ. eigenvalues -- -2.78918 -2.78795 -2.78473 -1.14885 -0.59156 Alpha occ. eigenvalues -- -0.48674 -0.45971 -0.41682 -0.31283 -0.30609 Alpha occ. eigenvalues -- -0.30284 -0.29463 -0.29387 -0.29274 -0.28893 Alpha occ. eigenvalues -- -0.28490 -0.28009 -0.27997 -0.27460 -0.26956 Alpha occ. eigenvalues -- -0.26214 -0.26056 -0.25838 -0.25573 -0.25485 Alpha occ. eigenvalues -- -0.25316 -0.25113 -0.24558 -0.23707 -0.17862 Alpha virt. eigenvalues -- -0.08436 -0.07704 -0.07645 -0.05716 -0.04307 Alpha virt. eigenvalues -- -0.00545 0.00677 0.01255 0.02402 0.02912 Alpha virt. eigenvalues -- 0.03299 0.04335 0.04635 0.04816 0.05492 Alpha virt. eigenvalues -- 0.07541 0.07635 0.08376 0.08791 0.10059 Alpha virt. eigenvalues -- 0.10428 0.12803 0.15295 0.15479 0.19488 Alpha virt. eigenvalues -- 0.20686 0.23679 0.24991 0.30581 0.34264 Alpha virt. eigenvalues -- 0.34817 0.51770 0.61585 0.63994 0.66223 Alpha virt. eigenvalues -- 0.69850 0.71171 0.71431 0.75256 0.77602 Alpha virt. eigenvalues -- 0.78735 0.79269 0.85718 0.86414 0.88035 Alpha virt. eigenvalues -- 0.91039 0.93783 0.96121 0.98563 1.01886 Alpha virt. eigenvalues -- 1.04190 1.06729 1.07126 1.11034 1.21794 Alpha virt. eigenvalues -- 1.31712 1.49810 1.78292 1.97748 2.40490 Alpha virt. eigenvalues -- 3.13758 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.24402 -10.33064 -4.31347 -4.29462 -4.28626 1 1 Cu 1S -0.00004 0.00009 0.00001 0.02396 1.00236 2 2S -0.00008 0.00016 -0.00012 0.00046 0.00998 3 3S 0.00004 -0.00056 0.00163 0.00309 -0.00369 4 4PX 0.00000 -0.00001 0.00001 0.00017 0.00457 5 4PY 0.00000 0.00000 0.00001 0.00013 0.00376 6 4PZ 0.00000 0.00000 -0.00001 -0.00009 -0.00261 7 5PX 0.00016 0.00014 0.00006 -0.00132 0.00085 8 5PY -0.00003 -0.00006 -0.00046 -0.00101 0.00007 9 5PZ 0.00002 0.00004 0.00031 0.00071 -0.00006 10 6PX 0.00040 -0.00022 -0.00143 0.00099 0.00004 11 6PY -0.00033 0.00003 0.00047 -0.00033 0.00027 12 6PZ 0.00022 -0.00002 -0.00028 0.00019 -0.00018 13 7D 0 -0.00001 0.00000 -0.00001 0.00007 -0.00047 14 7D+1 0.00000 0.00000 0.00000 0.00007 -0.00033 15 7D-1 0.00000 0.00001 0.00000 0.00004 -0.00075 16 7D+2 0.00001 0.00001 0.00001 -0.00009 0.00022 17 7D-2 0.00000 0.00000 0.00000 -0.00010 0.00044 18 8D 0 0.00003 0.00001 0.00004 -0.00044 0.00007 19 8D+1 0.00002 0.00000 0.00001 -0.00044 0.00009 20 8D-1 -0.00001 -0.00004 -0.00002 -0.00032 -0.00006 21 8D+2 -0.00007 -0.00006 -0.00009 0.00053 -0.00018 22 8D-2 -0.00003 0.00001 -0.00001 0.00060 -0.00013 23 2 Cu 1S 0.00007 -0.00023 0.00481 0.00532 0.01319 24 2S 0.00010 -0.00041 0.00011 -0.00053 -0.00054 25 3S 0.00025 -0.00348 0.00154 0.00007 -0.00062 26 4PX 0.00000 0.00000 0.00007 0.00011 0.00006 27 4PY 0.00000 0.00001 0.00007 -0.00005 -0.00006 28 4PZ 0.00000 -0.00001 -0.00005 0.00003 0.00004 29 5PX -0.00007 0.00121 -0.00119 0.00006 0.00031 30 5PY -0.00025 -0.00004 -0.00093 -0.00072 -0.00001 31 5PZ 0.00017 -0.00001 0.00066 0.00049 -0.00001 32 6PX -0.00032 0.00048 0.00130 -0.00081 0.00047 33 6PY -0.00077 0.00063 0.00082 -0.00166 -0.00021 34 6PZ 0.00053 -0.00044 -0.00059 0.00114 0.00012 35 7D 0 0.00000 -0.00001 0.00003 0.00004 0.00000 36 7D+1 0.00000 0.00000 0.00008 -0.00002 -0.00001 37 7D-1 0.00000 -0.00001 0.00009 0.00003 0.00006 38 7D+2 0.00001 0.00000 0.00001 -0.00005 0.00005 39 7D-2 0.00000 0.00000 -0.00011 0.00003 0.00001 40 8D 0 0.00002 0.00006 -0.00017 -0.00013 -0.00001 41 8D+1 0.00000 0.00004 -0.00039 -0.00001 0.00003 42 8D-1 0.00000 0.00006 -0.00048 -0.00010 -0.00018 43 8D+2 -0.00003 -0.00005 -0.00004 0.00015 -0.00014 44 8D-2 0.00000 -0.00004 0.00055 0.00000 -0.00005 45 3 Cu 1S 0.00003 0.00010 -0.00004 1.00218 -0.02473 46 2S 0.00016 0.00032 0.00023 0.00970 -0.00028 47 3S -0.00011 0.00144 -0.00155 -0.00299 0.00217 48 4PX 0.00001 0.00000 -0.00001 -0.00376 0.00002 49 4PY 0.00001 0.00004 -0.00006 -0.00004 -0.00002 50 4PZ -0.00001 -0.00003 0.00004 0.00004 0.00002 51 5PX 0.00024 0.00093 -0.00057 -0.00063 0.00140 52 5PY -0.00002 -0.00077 0.00041 -0.00127 0.00048 53 5PZ 0.00001 0.00049 -0.00026 0.00087 -0.00036 54 6PX 0.00044 0.00021 -0.00060 -0.00015 0.00002 55 6PY 0.00088 -0.00011 -0.00158 0.00081 -0.00009 56 6PZ -0.00061 0.00007 0.00108 -0.00054 0.00006 57 7D 0 0.00000 -0.00001 0.00000 -0.00035 0.00008 58 7D+1 0.00002 0.00000 0.00003 -0.00028 0.00008 59 7D-1 0.00002 0.00007 -0.00004 -0.00022 0.00005 60 7D+2 0.00001 0.00007 -0.00004 0.00043 -0.00011 61 7D-2 -0.00002 -0.00001 -0.00004 0.00037 -0.00011 62 8D 0 -0.00002 0.00004 -0.00004 0.00002 -0.00040 63 8D+1 -0.00010 0.00001 -0.00020 0.00018 -0.00039 64 8D-1 -0.00014 -0.00037 0.00013 -0.00014 -0.00022 65 8D+2 -0.00007 -0.00036 0.00019 -0.00015 0.00053 66 8D-2 0.00014 0.00000 0.00028 -0.00027 0.00053 67 4 Cu 1S 0.00002 0.00081 1.00133 0.00063 -0.00017 68 2S -0.00002 0.00130 0.00728 0.00055 0.00000 69 3S -0.00046 0.00340 -0.00340 -0.00174 0.00045 70 4PX 0.00002 -0.00012 -0.00326 -0.00004 0.00001 71 4PY -0.00001 0.00003 -0.00357 0.00005 -0.00001 72 4PZ 0.00000 -0.00002 0.00256 -0.00003 0.00001 73 5PX -0.00024 -0.00155 0.00099 -0.00049 0.00016 74 5PY -0.00045 0.00124 -0.00083 -0.00052 0.00025 75 5PZ 0.00031 -0.00080 0.00054 0.00037 -0.00017 76 6PX -0.00053 0.00070 -0.00046 -0.00034 -0.00014 77 6PY 0.00012 0.00037 -0.00029 0.00026 0.00013 78 6PZ -0.00006 -0.00028 0.00021 -0.00016 -0.00008 79 7D 0 0.00000 -0.00001 -0.00084 -0.00001 0.00000 80 7D+1 0.00001 0.00003 0.00043 0.00001 0.00001 81 7D-1 0.00000 0.00001 -0.00059 -0.00006 0.00002 82 7D+2 0.00000 0.00002 0.00096 -0.00004 0.00001 83 7D-2 -0.00001 -0.00004 -0.00076 -0.00002 -0.00001 84 8D 0 0.00003 -0.00013 0.00014 0.00000 0.00000 85 8D+1 -0.00007 -0.00001 0.00008 -0.00003 -0.00004 86 8D-1 0.00005 -0.00011 0.00006 0.00029 -0.00010 87 8D+2 0.00000 0.00014 -0.00021 0.00022 -0.00008 88 8D-2 0.00011 -0.00001 -0.00009 0.00005 0.00006 89 5 C 1S 0.00008 0.99775 -0.00025 0.00003 0.00000 90 2S -0.00001 0.01402 -0.00078 0.00035 -0.00003 91 3S 0.00280 -0.00609 0.00217 -0.00066 0.00029 92 4PX -0.00001 -0.00056 0.00029 -0.00010 -0.00004 93 4PY 0.00008 0.00298 0.00002 -0.00010 0.00001 94 4PZ -0.00005 -0.00199 -0.00002 0.00007 -0.00001 95 5PX -0.00048 -0.00180 0.00266 -0.00101 0.00018 96 5PY 0.00152 -0.00065 -0.00053 -0.00007 0.00022 97 5PZ -0.00101 0.00050 0.00028 0.00009 -0.00016 98 6 O 1S 0.99882 -0.00015 0.00000 -0.00004 0.00001 99 2S 0.00683 0.00044 0.00006 -0.00006 0.00008 100 3S -0.00539 -0.00196 0.00014 -0.00047 -0.00021 101 4PX 0.00075 -0.00016 0.00022 -0.00020 -0.00002 102 4PY -0.00117 0.00030 0.00004 -0.00012 -0.00004 103 4PZ 0.00076 -0.00020 -0.00003 0.00009 0.00002 104 5PX -0.00082 -0.00055 -0.00133 0.00081 -0.00008 105 5PY 0.00149 0.00176 -0.00022 0.00036 0.00012 106 5PZ -0.00098 -0.00117 0.00019 -0.00028 -0.00007 6 7 8 9 10 O O O O O EIGENVALUES -- -4.28003 -2.82518 -2.81878 -2.81635 -2.80452 1 1 Cu 1S -0.01438 0.00025 0.00029 0.00001 -0.00151 2 2S -0.00062 0.00036 0.00011 0.00002 -0.00001 3 3S -0.00143 -0.00569 0.00148 0.00011 -0.00290 4 4PX -0.00006 0.00062 0.00029 0.00001 -0.14827 5 4PY 0.00004 0.00010 0.00008 0.00007 -0.08698 6 4PZ -0.00003 -0.00008 -0.00007 0.00010 0.06180 7 5PX -0.00005 0.00024 0.00002 0.00001 -0.00448 8 5PY 0.00042 0.00127 -0.00075 0.00036 -0.00293 9 5PZ -0.00028 -0.00086 0.00051 0.00064 0.00207 10 6PX -0.00004 0.00041 -0.00667 -0.00002 0.00327 11 6PY 0.00039 -0.00009 -0.00061 -0.00071 0.00217 12 6PZ -0.00025 0.00006 0.00065 -0.00096 -0.00148 13 7D 0 0.00002 0.00002 -0.00002 -0.00005 0.00036 14 7D+1 0.00000 0.00001 0.00005 0.00000 0.00053 15 7D-1 0.00010 -0.00005 -0.00012 0.00002 0.00036 16 7D+2 0.00006 -0.00007 -0.00007 -0.00003 -0.00037 17 7D-2 0.00000 -0.00001 -0.00008 0.00000 -0.00074 18 8D 0 -0.00004 -0.00013 0.00011 0.00027 -0.00200 19 8D+1 -0.00001 -0.00008 -0.00027 -0.00001 -0.00235 20 8D-1 -0.00030 0.00032 0.00071 -0.00013 -0.00132 21 8D+2 -0.00018 0.00050 0.00044 0.00015 0.00256 22 8D-2 0.00001 0.00010 0.00042 -0.00002 0.00324 23 2 Cu 1S 1.00235 0.00006 -0.00087 -0.00001 -0.00188 24 2S 0.00941 0.00052 0.00258 0.00001 -0.00120 25 3S -0.00186 -0.00422 -0.01643 -0.00018 -0.00750 26 4PX 0.00325 0.00075 -0.02265 -0.00006 -0.01766 27 4PY 0.00204 -0.00348 -0.02937 0.00162 0.01653 28 4PZ -0.00151 0.00235 0.02070 0.00279 -0.01065 29 5PX -0.00001 0.00022 -0.00134 -0.00007 0.00193 30 5PY 0.00137 0.00109 -0.00268 -0.00141 0.00150 31 5PZ -0.00093 -0.00073 0.00187 -0.00192 -0.00110 32 6PX 0.00014 0.00204 0.00824 0.00008 0.00261 33 6PY 0.00098 0.00035 0.01246 0.00147 0.00031 34 6PZ -0.00067 -0.00030 -0.00876 0.00219 -0.00032 35 7D 0 -0.00037 -0.00003 0.00013 -0.00006 0.00014 36 7D+1 -0.00016 0.00003 0.00035 0.00004 -0.00014 37 7D-1 -0.00073 0.00011 0.00043 0.00003 0.00013 38 7D+2 0.00006 0.00014 0.00007 -0.00003 -0.00012 39 7D-2 0.00020 -0.00005 -0.00049 0.00003 0.00023 40 8D 0 -0.00007 0.00010 -0.00089 0.00012 -0.00078 41 8D+1 0.00013 -0.00030 -0.00258 -0.00010 0.00079 42 8D-1 0.00005 -0.00064 -0.00343 -0.00007 -0.00072 43 8D+2 0.00014 -0.00066 -0.00088 0.00007 0.00069 44 8D-2 -0.00020 0.00046 0.00364 -0.00003 -0.00126 45 3 Cu 1S -0.00602 -0.00067 0.00023 0.00000 0.00172 46 2S -0.00067 -0.00083 0.00014 0.00000 -0.00197 47 3S 0.00048 0.00733 -0.00458 -0.00002 0.00978 48 4PX -0.00009 -0.00134 -0.00110 -0.00002 0.90199 49 4PY 0.00004 -0.00009 -0.00124 -0.00027 0.30741 50 4PZ -0.00002 0.00011 0.00088 -0.00038 -0.22489 51 5PX 0.00014 0.00120 0.00017 -0.00002 0.01523 52 5PY 0.00038 -0.00199 0.00183 -0.00040 0.00343 53 5PZ -0.00026 0.00132 -0.00127 -0.00056 -0.00255 54 6PX -0.00021 0.00297 -0.00173 0.00006 -0.00354 55 6PY -0.00028 0.00057 -0.00491 0.00108 -0.00188 56 6PZ 0.00020 -0.00046 0.00333 0.00151 0.00127 57 7D 0 0.00004 0.00000 0.00001 0.00003 0.00086 58 7D+1 -0.00004 -0.00007 -0.00001 0.00001 0.00055 59 7D-1 0.00002 0.00009 -0.00013 -0.00002 0.00014 60 7D+2 -0.00004 0.00008 -0.00012 0.00002 -0.00142 61 7D-2 0.00007 0.00011 0.00001 0.00000 -0.00076 62 8D 0 -0.00009 0.00001 -0.00004 -0.00018 -0.00030 63 8D+1 0.00013 0.00057 0.00005 -0.00005 -0.00067 64 8D-1 -0.00007 -0.00046 0.00088 0.00008 -0.00068 65 8D+2 0.00009 -0.00045 0.00076 -0.00010 0.00009 66 8D-2 -0.00021 -0.00082 -0.00008 -0.00003 0.00091 67 4 Cu 1S -0.00534 0.00384 0.00258 0.00000 -0.00134 68 2S 0.00013 0.00401 -0.00451 -0.00003 -0.00194 69 3S 0.00167 0.00159 0.02275 0.00009 0.00411 70 4PX -0.00004 0.88884 0.45065 0.02954 0.00257 71 4PY -0.00004 -0.38650 0.72343 0.56663 0.00079 72 4PZ 0.00003 0.23485 -0.51570 0.82072 -0.00061 73 5PX 0.00091 0.01209 0.00477 0.00050 0.00341 74 5PY 0.00106 -0.00564 0.01512 0.01030 0.00065 75 5PZ -0.00076 0.00345 -0.01061 0.01491 -0.00054 76 6PX 0.00036 -0.00424 0.00279 -0.00023 -0.00005 77 6PY -0.00035 0.00256 -0.00368 -0.00455 0.00082 78 6PZ 0.00023 -0.00162 0.00248 -0.00666 -0.00052 79 7D 0 0.00003 0.00086 0.00035 0.00180 -0.00002 80 7D+1 0.00008 0.00061 0.00108 -0.00107 0.00003 81 7D-1 0.00012 -0.00088 0.00157 -0.00074 0.00004 82 7D+2 0.00004 -0.00223 0.00047 0.00096 0.00006 83 7D-2 -0.00011 -0.00074 -0.00150 -0.00082 -0.00004 84 8D 0 -0.00012 -0.00027 -0.00019 -0.00018 0.00020 85 8D+1 -0.00043 0.00028 0.00097 -0.00048 -0.00028 86 8D-1 -0.00061 0.00017 0.00025 0.00011 -0.00022 87 8D+2 -0.00022 0.00057 0.00043 -0.00013 -0.00049 88 8D-2 0.00060 -0.00045 -0.00143 -0.00033 0.00043 89 5 C 1S 0.00000 0.00136 0.00024 0.00000 -0.00007 90 2S 0.00026 0.00040 0.00094 0.00001 -0.00056 91 3S -0.00026 -0.00746 -0.00357 -0.00002 0.00293 92 4PX 0.00019 -0.00452 -0.00062 0.00001 0.00067 93 4PY 0.00000 0.00050 0.00041 0.00029 0.00075 94 4PZ 0.00000 -0.00021 -0.00027 0.00041 -0.00054 95 5PX -0.00029 -0.00606 -0.00290 -0.00006 0.00517 96 5PY -0.00054 -0.00137 -0.00019 -0.00092 -0.00014 97 5PZ 0.00038 0.00111 0.00025 -0.00136 -0.00011 98 6 O 1S -0.00001 -0.00005 0.00000 0.00000 0.00046 99 2S -0.00019 -0.00150 -0.00001 0.00001 0.00131 100 3S 0.00075 0.00417 0.00020 -0.00002 -0.00211 101 4PX 0.00004 -0.00038 -0.00015 0.00000 0.00031 102 4PY -0.00004 0.00007 -0.00001 -0.00003 0.00009 103 4PZ 0.00002 -0.00004 0.00001 -0.00005 -0.00007 104 5PX 0.00009 0.00471 0.00080 0.00000 -0.00648 105 5PY 0.00018 -0.00070 0.00066 0.00008 -0.00292 106 5PZ -0.00013 0.00033 -0.00048 0.00010 0.00223 11 12 13 14 15 O O O O O EIGENVALUES -- -2.80208 -2.80107 -2.79646 -2.79377 -2.79076 1 1 Cu 1S 0.00045 0.00000 -0.00301 -0.00108 -0.00003 2 2S 0.00091 0.00000 0.00637 -0.00003 -0.00002 3 3S -0.00172 -0.00009 -0.02700 0.00522 -0.00005 4 4PX -0.03130 0.00130 0.61299 0.77076 0.01970 5 4PY 0.00021 0.00711 0.62744 -0.52610 0.55452 6 4PZ 0.00073 0.00956 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0.00009 -0.00182 -0.00002 24 2S -0.05317 0.00074 0.00114 -0.02290 0.00028 25 3S -0.07678 0.00206 0.00104 -0.03023 -0.00057 26 4PX -0.01678 -0.00007 0.00011 0.00272 -0.00033 27 4PY 0.01344 -0.00152 0.00530 0.00391 -0.00568 28 4PZ -0.00859 -0.00184 0.00844 -0.00229 -0.00846 29 5PX 0.05122 0.00044 -0.00045 -0.01152 0.00147 30 5PY -0.04536 0.00817 -0.02218 -0.02146 0.02303 31 5PZ 0.02900 0.00939 -0.03513 0.01310 0.03427 32 6PX -0.02289 0.00031 -0.00075 0.00901 -0.00039 33 6PY -0.02274 0.00426 -0.00196 0.00862 -0.00302 34 6PZ 0.01591 0.00409 0.00055 -0.00621 -0.00381 35 7D 0 0.11162 0.23673 -0.08051 -0.00482 -0.08329 36 7D+1 -0.07585 -0.02505 0.17220 -0.05650 -0.11710 37 7D-1 -0.07857 -0.10899 0.02457 0.07944 0.04365 38 7D+2 -0.24452 0.13242 -0.04062 0.08654 -0.05785 39 7D-2 0.12944 -0.03254 0.11154 0.09431 -0.07605 40 8D 0 0.03927 0.08505 -0.02752 -0.00283 -0.02976 41 8D+1 -0.02505 -0.00811 0.06269 -0.01876 -0.04151 42 8D-1 -0.02654 -0.03916 0.00826 0.02692 0.01561 43 8D+2 -0.08530 0.04755 -0.01379 0.03164 -0.02063 44 8D-2 0.04318 -0.01100 0.04079 0.03165 -0.02695 45 3 Cu 1S 0.00043 -0.00005 -0.00008 0.00199 -0.00004 46 2S -0.06289 -0.00120 -0.00212 0.04578 -0.00010 47 3S -0.02524 0.00040 -0.00063 0.01815 0.00042 48 4PX 0.01045 0.00037 0.00087 -0.01901 0.00008 49 4PY -0.00801 0.00207 0.00286 -0.01402 -0.00502 50 4PZ 0.00517 0.00232 0.00279 0.01018 -0.00781 51 5PX -0.00731 -0.00078 -0.00249 0.05127 -0.00045 52 5PY 0.02226 -0.00810 -0.01258 0.03786 0.01760 53 5PZ -0.01514 -0.01047 -0.01469 -0.02824 0.02831 54 6PX 0.02241 0.00064 0.00056 -0.01051 0.00008 55 6PY -0.00221 0.00439 -0.00156 -0.00991 -0.00294 56 6PZ 0.00077 0.00650 -0.00464 0.00683 -0.00365 57 7D 0 0.08012 0.10705 -0.00435 -0.10118 -0.06782 58 7D+1 -0.20211 -0.23459 -0.17999 -0.27194 0.41530 59 7D-1 0.03530 -0.03459 0.01869 -0.15671 0.02244 60 7D+2 -0.09074 0.04878 -0.01741 0.06470 -0.02161 61 7D-2 0.30454 -0.17839 -0.14827 0.36813 0.27839 62 8D 0 0.02689 0.03636 -0.00340 -0.03424 -0.02351 63 8D+1 -0.07019 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0.36460 0.10634 -0.02901 0.28619 84 8D 0 -0.01988 -0.07884 0.19612 0.03401 0.02284 85 8D+1 -0.09969 0.16959 0.06184 0.02278 0.13600 86 8D-1 0.07262 0.02924 -0.08754 -0.06817 -0.01664 87 8D+2 0.10073 -0.03200 0.12193 -0.09134 0.02417 88 8D-2 0.14142 0.11952 0.03530 -0.00915 0.09254 89 5 C 1S -0.00176 0.00042 0.00094 -0.02095 0.00054 90 2S 0.01061 -0.00080 -0.00200 0.04671 -0.00127 91 3S -0.01659 -0.00168 -0.00348 0.08030 -0.00255 92 4PX -0.04652 -0.00040 0.00223 -0.07337 0.00192 93 4PY -0.00654 -0.03263 -0.01757 -0.04479 0.00006 94 4PZ 0.00650 -0.05086 -0.03089 0.03042 -0.00175 95 5PX -0.01232 -0.00076 0.00024 -0.02068 0.00008 96 5PY -0.02839 -0.02410 -0.01757 0.00803 -0.01221 97 5PZ 0.01982 -0.03437 -0.02485 -0.00797 -0.01725 98 6 O 1S 0.00098 -0.00032 -0.00071 0.01584 -0.00042 99 2S -0.00235 0.00071 0.00166 -0.03592 0.00093 100 3S 0.01760 0.00164 0.00302 -0.06790 0.00192 101 4PX 0.10195 0.00303 0.00436 -0.04457 0.00335 102 4PY -0.01317 0.02646 0.03469 -0.00871 0.05000 103 4PZ 0.00505 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-0.01377 0.00134 -0.00013 -0.02921 69 3S 0.01939 0.03429 0.00212 -0.00042 0.00678 70 4PX -0.00157 0.00316 -0.00014 0.00015 0.00413 71 4PY -0.00363 -0.00093 -0.00137 0.00284 -0.00473 72 4PZ 0.00259 0.00054 -0.00151 0.00413 0.00316 73 5PX 0.01190 0.00154 0.00050 -0.00076 0.00017 74 5PY 0.01110 0.01544 0.00368 -0.01435 0.02590 75 5PZ -0.00817 -0.01072 0.00379 -0.02090 -0.01802 76 6PX -0.00380 0.01064 0.00053 -0.00012 -0.00040 77 6PY 0.00185 -0.00306 0.00103 -0.00306 -0.00776 78 6PZ -0.00139 0.00160 0.00095 -0.00421 0.00522 79 7D 0 -0.02190 0.00476 0.01549 -0.11333 -0.02841 80 7D+1 -0.02351 0.00134 0.02542 0.02226 -0.00622 81 7D-1 0.06204 0.02924 -0.00519 0.04974 0.12791 82 7D+2 0.08582 0.01355 0.01147 -0.06350 0.14762 83 7D-2 0.02933 0.00046 0.01531 0.01976 0.00603 84 8D 0 -0.00654 0.00251 0.00493 -0.03264 -0.00790 85 8D+1 -0.00728 -0.00027 0.00846 0.00766 -0.00168 86 8D-1 0.01967 0.00979 -0.00166 0.01425 0.03908 87 8D+2 0.02649 0.00308 0.00363 -0.01820 0.04379 88 8D-2 0.00910 0.00130 0.00509 0.00654 0.00162 89 5 C 1S 0.00893 -0.00506 0.00037 0.00001 0.00542 90 2S -0.01920 0.01884 -0.00091 -0.00008 -0.01399 91 3S -0.04146 0.01630 -0.00133 0.00000 -0.01953 92 4PX 0.02432 0.01737 0.00330 -0.00014 0.01661 93 4PY 0.02667 0.01998 0.02844 0.00036 0.01310 94 4PZ -0.02026 -0.01355 0.04007 0.00109 -0.00905 95 5PX 0.01453 0.01217 0.00121 -0.00006 0.01701 96 5PY 0.00237 -0.00332 0.00956 0.00170 -0.00329 97 5PZ -0.00238 0.00210 0.01307 0.00261 0.00188 98 6 O 1S -0.00232 0.00080 -0.00022 -0.00003 -0.00464 99 2S 0.00563 0.00075 0.00056 0.00004 0.01165 100 3S 0.00630 -0.00729 0.00066 0.00024 0.01888 101 4PX 0.00484 0.05503 0.00074 -0.00019 0.00619 102 4PY -0.00943 -0.00258 0.01836 0.00206 -0.00175 103 4PZ 0.00513 -0.00012 0.02688 0.00288 0.00119 104 5PX 0.00168 0.01894 0.00003 0.00006 0.00145 105 5PY -0.00204 0.00998 0.00559 0.00245 0.00197 106 5PZ 0.00098 -0.00749 0.00825 0.00361 -0.00145 41 42 43 44 45 O O O O O EIGENVALUES -- -0.25316 -0.25113 -0.24558 -0.23707 -0.17862 1 1 Cu 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90 2S 0.00506 -0.04430 -0.02732 -0.00291 0.00028 91 3S 0.04698 -0.35469 0.12350 -0.09645 0.00798 92 4PX 0.00538 -0.02534 -0.07035 -0.10021 -0.00431 93 4PY 0.04112 0.01604 -0.05122 -0.00986 -0.07738 94 4PZ 0.06395 0.00175 0.03703 0.01172 -0.11266 95 5PX 0.01588 -0.08622 -0.04566 -0.22659 -0.00423 96 5PY 0.03925 0.00726 -0.01398 -0.00023 -0.09645 97 5PZ 0.05917 0.00794 0.01218 0.00835 -0.14313 98 6 O 1S -0.00083 0.00528 -0.02202 0.01321 -0.00041 99 2S 0.00280 -0.01959 0.05354 -0.03334 0.00093 100 3S 0.00227 -0.00679 0.14557 -0.09896 0.00266 101 4PX -0.00710 0.06054 0.03370 -0.01991 0.00281 102 4PY -0.01736 -0.01438 0.04187 0.00193 0.04384 103 4PZ -0.02937 0.00314 -0.03031 -0.00044 0.06163 104 5PX -0.01053 0.08505 0.01146 0.01345 0.00278 105 5PY -0.00706 -0.03300 0.05883 -0.01275 0.04889 106 5PZ -0.02064 0.01642 -0.04099 0.00856 0.06709 66 67 68 69 70 V V V V V EIGENVALUES -- 0.10428 0.12803 0.15295 0.15479 0.19488 1 1 Cu 1S 0.01529 0.00074 -0.00437 0.03241 -0.00451 2 2S 0.07339 0.00324 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5PX -0.10017 -0.28197 0.10626 -0.01270 0.07487 8 5PY 0.41255 -0.35429 0.09427 0.08205 0.14193 9 5PZ -0.27295 0.24296 -0.06244 0.15774 -0.09232 10 6PX -0.33374 -0.28037 0.30677 -0.00894 0.42612 11 6PY 0.01708 0.01046 -0.08477 -0.01311 -0.28356 12 6PZ 0.00141 -0.00488 0.04968 -0.01916 0.18678 13 7D 0 -0.01138 -0.01272 -0.07101 0.16878 0.06905 14 7D+1 0.00982 -0.01778 0.03735 -0.13287 -0.01389 15 7D-1 0.03915 -0.05971 0.00940 -0.08084 0.09901 16 7D+2 0.05112 -0.02748 0.13328 0.08978 -0.01897 17 7D-2 -0.01845 0.02667 -0.06951 -0.09205 0.01922 18 8D 0 0.00425 0.00492 0.11884 -0.23294 -0.09903 19 8D+1 -0.01364 0.00458 -0.02391 0.17491 0.02376 20 8D-1 -0.00044 0.05274 0.02530 0.10972 -0.13992 21 8D+2 -0.00650 0.03649 -0.19015 -0.12286 0.02842 22 8D-2 0.02235 -0.00803 0.05662 0.12407 -0.03364 23 2 Cu 1S 0.00385 -0.10716 -0.01431 -0.00542 0.15339 24 2S 0.11252 -0.21558 -0.02660 -0.01031 0.28093 25 3S -1.32608 0.17774 -0.55788 0.00855 0.09474 26 4PX 0.03514 0.01005 0.01199 -0.00021 -0.00335 27 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0.21055 47 3S 0.47111 -1.33460 1.58635 -0.06553 0.00785 48 4PX 0.00351 -0.00067 -0.01692 0.00011 0.01181 49 4PY 0.00922 -0.00589 0.00309 -0.00004 0.00299 50 4PZ -0.00545 0.00406 -0.00147 -0.00012 -0.00270 51 5PX -0.34040 -0.54238 0.26790 -0.01722 -0.01735 52 5PY -0.30985 0.06956 -0.11857 -0.03494 -0.00881 53 5PZ 0.21404 -0.03159 0.07352 -0.04230 0.00932 54 6PX 0.02226 -0.34824 0.57821 -0.03032 0.48169 55 6PY -0.43259 -0.24989 0.45381 -0.04894 0.77166 56 6PZ 0.27167 0.17861 -0.32539 -0.03263 -0.54353 57 7D 0 -0.00550 -0.05817 0.03871 -0.08831 0.06471 58 7D+1 -0.03928 -0.01412 0.04036 0.23717 0.00300 59 7D-1 -0.05371 0.01754 -0.17600 0.02857 0.11356 60 7D+2 -0.03817 0.11499 -0.21323 -0.03012 -0.01922 61 7D-2 0.05912 0.00855 -0.04316 0.16530 0.01950 62 8D 0 0.00340 0.05824 -0.07332 0.10189 -0.07925 63 8D+1 0.00186 -0.00454 -0.09419 -0.31254 0.00653 64 8D-1 0.00272 -0.00110 0.20855 -0.03033 -0.17063 65 8D+2 0.00280 -0.09928 0.30468 0.03087 -0.00433 66 8D-2 -0.00424 0.01778 0.11413 -0.21850 -0.04062 67 4 Cu 1S -0.06242 -0.10326 -0.03608 -0.00349 0.13616 68 2S -0.26177 -0.25496 -0.03760 -0.00645 0.23697 69 3S 2.05491 0.67067 0.31335 -0.01526 -0.49234 70 4PX -0.06040 -0.03277 0.00722 -0.00040 0.01781 71 4PY 0.00450 -0.00572 -0.01244 0.00295 0.00087 72 4PZ -0.00096 0.00493 0.00829 0.00430 -0.00106 73 5PX 0.75923 -0.14757 -0.20759 0.00726 -0.07266 74 5PY 0.58742 0.05445 0.09544 0.01679 -0.22075 75 5PZ -0.45715 -0.03261 -0.05676 0.02065 0.15143 76 6PX 0.65287 -0.27053 -0.46649 0.00588 -0.14929 77 6PY 0.06611 0.11469 0.02040 0.05541 0.05012 78 6PZ -0.09612 -0.07264 0.00016 0.07701 -0.02327 79 7D 0 0.06562 0.02171 -0.01506 0.05966 0.04391 80 7D+1 -0.00063 -0.02231 0.05698 -0.11032 0.05108 81 7D-1 -0.00445 -0.03321 -0.14124 -0.02155 0.08191 82 7D+2 -0.11130 -0.06075 -0.08853 0.02970 -0.01532 83 7D-2 0.01745 0.03615 -0.08977 -0.07146 -0.07526 84 8D 0 -0.05312 -0.05666 0.00403 -0.08883 -0.03172 85 8D+1 0.02900 0.02236 -0.09113 0.14443 -0.10126 86 8D-1 -0.03921 0.04552 0.20469 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0.64623 -0.20341 81 82 83 84 85 V V V V V EIGENVALUES -- 0.69850 0.71171 0.71431 0.75256 0.77602 1 1 Cu 1S -0.00129 -0.07395 0.00532 0.12995 -0.00062 2 2S -0.00258 -0.14707 0.01044 0.25524 -0.00106 3 3S 0.00866 0.18789 -0.02877 -1.96037 0.04495 4 4PX 0.00028 0.00581 -0.00032 0.00154 0.00008 5 4PY 0.00284 0.00037 0.00346 -0.00770 -0.00110 6 4PZ 0.00426 0.00022 0.00516 0.00509 -0.00203 7 5PX -0.00559 -0.02377 0.00316 0.14563 -0.01070 8 5PY -0.02309 -0.00976 -0.04971 0.38930 0.00080 9 5PZ -0.03365 -0.00424 -0.07951 -0.26423 0.01897 10 6PX 0.02358 1.15881 -0.10309 0.05212 -0.00777 11 6PY 0.02132 -0.21973 0.05396 0.31236 0.02652 12 6PZ 0.04738 0.11950 0.02940 -0.20797 0.05307 13 7D 0 -0.18640 -0.06965 0.05329 0.04121 -0.07529 14 7D+1 -0.14462 -0.14275 0.05769 -0.02071 0.29696 15 7D-1 0.09316 -0.09779 -0.01635 -0.09406 0.02669 16 7D+2 -0.11122 0.06802 0.01806 -0.15473 -0.03141 17 7D-2 -0.08069 0.22691 0.01400 0.03999 0.19257 18 8D 0 0.28919 0.11295 -0.08826 -0.05305 0.12157 19 8D+1 0.21836 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2S -0.00046 -0.04076 0.00341 -0.04729 0.00246 100 3S -0.00054 0.09120 -0.00429 -0.25856 -0.00380 101 4PX -0.00043 0.35149 -0.02578 -0.13635 -0.00749 102 4PY -0.17961 0.19207 0.11170 -0.26349 -0.25853 103 4PZ -0.26144 -0.11817 0.19146 0.17619 -0.38656 104 5PX -0.00303 -0.70961 0.05109 0.14903 0.01675 105 5PY 0.28413 -0.41570 -0.18118 0.49509 0.44675 106 5PZ 0.41925 0.26538 -0.34039 -0.32786 0.65934 86 87 88 89 90 V V V V V EIGENVALUES -- 0.78735 0.79269 0.85718 0.86414 0.88035 1 1 Cu 1S 0.08714 0.06389 -0.22581 -0.00264 -0.00088 2 2S 0.15828 0.11873 -0.48036 -0.00513 -0.00253 3 3S -0.72737 -0.40119 3.18383 0.05254 0.00024 4 4PX -0.00264 0.00149 -0.00236 -0.00014 0.00043 5 4PY 0.00728 0.00315 0.00963 -0.00215 0.00240 6 4PZ -0.00473 -0.00228 -0.00627 -0.00426 0.00328 7 5PX 0.08186 0.16482 -0.59424 -0.00412 -0.00324 8 5PY 0.07166 0.01530 -0.39108 0.02138 -0.03599 9 5PZ -0.05170 -0.01199 0.27359 0.05730 -0.05739 10 6PX 0.22316 -0.33417 0.24784 -0.00182 0.00028 11 6PY 0.14815 0.09956 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91 3S 0.70217 -1.33600 -0.07657 0.00330 -0.02058 92 4PX -0.02327 -0.01018 0.01387 -0.00477 0.00240 93 4PY -0.10503 0.02098 0.09153 -0.00807 0.02857 94 4PZ 0.07109 -0.01440 -0.06205 -0.01657 0.04085 95 5PX 0.01752 -0.52066 0.37791 0.02216 0.02141 96 5PY 0.18004 0.23728 -0.24124 0.06055 0.33001 97 5PZ -0.12745 -0.15200 0.14428 0.10381 0.50884 98 6 O 1S -0.01111 0.02365 -0.00744 0.00014 0.00018 99 2S -0.03101 -0.11451 0.00937 -0.00249 -0.00227 100 3S 0.01199 0.05895 0.09503 0.00338 0.00692 101 4PX -0.28771 -0.26455 0.25003 0.00165 0.00730 102 4PY 0.14028 -0.04948 0.32268 0.01911 0.16710 103 4PZ -0.09158 0.03149 -0.22797 0.01224 0.23374 104 5PX 0.58410 0.39808 -0.50367 -0.00734 -0.02169 105 5PY -0.56201 0.24731 -0.69023 -0.04421 -0.39820 106 5PZ 0.37147 -0.16013 0.48752 -0.02473 -0.54402 91 92 93 94 95 V V V V V EIGENVALUES -- 0.91039 0.93783 0.96121 0.98563 1.01886 1 1 Cu 1S -0.01061 0.11999 0.06565 0.03656 -0.00105 2 2S -0.01498 0.23574 0.13655 0.01474 -0.00158 3 3S -0.46445 -1.76704 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-0.07470 0.07012 0.16884 44 8D-2 -0.30518 0.05267 -0.01951 0.08411 0.41971 45 3 Cu 1S -0.11933 0.12981 -0.16199 -0.07972 -0.00243 46 2S -0.21461 0.23286 -0.27834 -0.12756 -0.00598 47 3S 1.53934 -0.59304 1.88640 0.03414 -0.01127 48 4PX -0.00556 0.01510 0.00667 -0.01409 -0.00056 49 4PY 0.02586 0.01875 0.01778 0.00656 -0.00919 50 4PZ -0.01740 -0.01320 -0.01213 -0.00382 -0.01324 51 5PX 0.25974 0.65629 0.58237 -0.45961 0.01004 52 5PY -0.26105 0.61286 -0.00006 -0.05512 0.11996 53 5PZ 0.17331 -0.43437 -0.01491 0.05456 0.15349 54 6PX 0.30795 -0.24360 0.25905 0.00122 -0.00464 55 6PY -0.08190 -0.05544 -0.09374 0.19069 -0.00698 56 6PZ 0.04741 0.04492 0.06106 -0.12410 -0.00652 57 7D 0 0.08471 -0.11216 0.12731 0.08334 -0.23820 58 7D+1 -0.07300 -0.12682 0.04645 0.08441 -0.11708 59 7D-1 0.29453 -0.10101 0.06546 0.08711 0.11018 60 7D+2 0.08143 0.12003 -0.16745 -0.06853 -0.14810 61 7D-2 0.11247 0.17519 -0.05029 -0.11857 -0.07102 62 8D 0 -0.18579 0.21741 -0.29057 -0.18395 0.50917 63 8D+1 0.09874 0.23483 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0.07550 0.10151 -0.09059 0.09430 104 5PX -0.28382 0.26701 0.18947 -0.25271 -0.00703 105 5PY 0.00755 0.68485 0.05325 -0.46763 -0.12996 106 5PZ 0.00422 -0.49640 -0.04088 0.34443 -0.20590 96 97 98 99 100 V V V V V EIGENVALUES -- 1.04190 1.06729 1.07126 1.11034 1.21794 1 1 Cu 1S -0.01880 0.03245 -0.11140 -0.00301 0.05788 2 2S -0.00146 0.06438 -0.21181 -0.00603 0.04657 3 3S -0.22842 -0.20754 0.70868 0.00319 -0.68548 4 4PX -0.02130 0.00106 -0.00966 0.00004 -0.01786 5 4PY -0.00411 -0.00105 0.01513 -0.01221 -0.00022 6 4PZ 0.00292 0.00753 -0.00845 -0.01831 0.00042 7 5PX 0.15763 -0.04702 0.22409 0.00583 -0.52150 8 5PY -0.03020 0.01671 -0.38527 0.16552 0.53663 9 5PZ 0.02596 -0.17228 0.21409 0.24172 -0.34372 10 6PX -0.41258 -0.01326 -0.04766 0.00992 -0.06927 11 6PY 0.12119 0.06634 -0.04657 -0.06145 0.02355 12 6PZ -0.07297 0.04901 0.05475 -0.08863 -0.01427 13 7D 0 0.01733 0.01391 -0.06584 -0.21043 -0.00316 14 7D+1 -0.05191 -0.24360 0.02523 0.10603 0.01373 15 7D-1 0.03630 -0.02384 0.13744 0.09624 -0.11563 16 7D+2 0.00631 -0.06749 0.20682 -0.11949 -0.09317 17 7D-2 0.10480 -0.10329 -0.16626 0.07940 -0.01685 18 8D 0 -0.06652 -0.04257 0.13360 0.47091 -0.00301 19 8D+1 0.07065 0.54447 -0.06644 -0.24930 -0.06812 20 8D-1 -0.08872 0.05913 -0.31086 -0.21436 0.34261 21 8D+2 0.03270 0.14205 -0.45033 0.26537 0.29873 22 8D-2 -0.16956 0.23158 0.38643 -0.18754 0.09097 23 2 Cu 1S -0.03431 0.00787 -0.01896 -0.00204 -0.00240 24 2S -0.06901 0.01376 -0.03215 -0.00402 0.07995 25 3S 0.03514 0.09423 -0.43560 0.01131 0.38661 26 4PX 0.00144 0.00462 -0.01747 -0.00001 -0.00299 27 4PY 0.00064 0.00297 -0.00774 -0.00374 -0.01543 28 4PZ -0.00139 -0.00120 0.00612 -0.00528 0.01060 29 5PX -0.08784 -0.01581 0.04593 0.00509 0.05389 30 5PY 0.02270 0.16678 -0.61358 0.06169 1.57952 31 5PZ -0.00253 -0.09007 0.41822 0.09814 -1.07493 32 6PX 0.19951 0.03785 -0.07673 -0.00920 0.09225 33 6PY 0.87463 0.05214 -0.13640 -0.03521 0.34537 34 6PZ -0.59728 -0.11513 0.07478 -0.00358 -0.23345 35 7D 0 -0.01568 -0.19069 -0.08413 -0.25637 0.01450 36 7D+1 -0.08647 -0.03292 0.04299 0.13865 -0.17501 37 7D-1 -0.02026 0.07625 0.07523 0.11332 0.17980 38 7D+2 0.04549 -0.13338 0.05338 -0.13899 0.13956 39 7D-2 0.14249 0.02799 -0.07437 0.10118 0.25554 40 8D 0 0.02662 0.41379 0.16693 0.57736 -0.04392 41 8D+1 0.18693 0.07680 -0.11639 -0.31510 0.49330 42 8D-1 0.04396 -0.16373 -0.15993 -0.25522 -0.43771 43 8D+2 -0.08333 0.27945 -0.08384 0.31189 -0.33308 44 8D-2 -0.30842 -0.06972 0.19198 -0.22845 -0.72153 45 3 Cu 1S 0.03587 0.00506 -0.00463 -0.00454 -0.04295 46 2S -0.03351 -0.00465 0.01880 -0.00668 -0.14692 47 3S -1.50362 -0.09822 0.05836 0.04510 -0.68515 48 4PX 0.00677 0.00107 -0.00231 -0.00003 0.01273 49 4PY -0.01212 -0.00770 -0.00362 0.00592 0.00272 50 4PZ 0.00931 -0.01099 -0.00191 0.00787 -0.00191 51 5PX 0.41648 -0.09340 0.47946 -0.00205 -1.32126 52 5PY 0.73396 0.09722 0.15857 -0.11850 -0.37768 53 5PZ -0.53164 0.12563 -0.07443 -0.15168 0.29582 54 6PX -0.40222 -0.01665 -0.02399 0.00996 0.06881 55 6PY -0.27877 -0.03956 -0.05794 0.04962 0.05180 56 6PZ 0.20386 -0.04713 0.02077 0.06291 -0.03834 57 7D 0 -0.12724 0.12934 -0.02693 -0.07372 -0.10479 58 7D+1 -0.06370 -0.27596 -0.03667 0.17081 0.04710 59 7D-1 -0.22775 -0.11372 0.18933 0.03225 0.02152 60 7D+2 0.04173 -0.00768 0.27473 -0.04027 0.18599 61 7D-2 0.11530 -0.15659 -0.10595 0.11593 -0.07804 62 8D 0 0.30334 -0.29489 0.06973 0.17596 0.26911 63 8D+1 0.17463 0.60346 0.12996 -0.39865 -0.17724 64 8D-1 0.52812 0.25313 -0.40639 -0.07736 -0.07818 65 8D+2 -0.11429 0.01626 -0.62610 0.09678 -0.48917 66 8D-2 -0.29826 0.36452 0.16803 -0.27017 0.28194 67 4 Cu 1S -0.07792 0.00500 -0.03300 0.00099 -0.03904 68 2S -0.05330 0.01229 -0.06060 0.00035 -0.05328 69 3S 1.71654 0.13491 -0.10600 -0.04827 0.95225 70 4PX 0.03459 0.00264 -0.00331 -0.00009 0.00946 71 4PY -0.02096 0.00397 -0.00340 0.00807 -0.00712 72 4PZ 0.01330 0.00509 0.00448 0.01170 0.00447 73 5PX -0.58960 0.11486 -0.56456 0.00135 1.09977 74 5PY 0.42096 0.01605 -0.06510 -0.14613 0.63576 75 5PZ -0.27785 -0.06033 0.05046 -0.19275 -0.46857 76 6PX 0.41339 -0.00336 0.11773 -0.00755 -0.06381 77 6PY 0.04037 0.03258 0.04541 0.02661 0.00831 78 6PZ -0.04455 0.05956 -0.01339 0.04569 -0.00629 79 7D 0 0.17545 -0.08869 -0.01529 -0.16875 -0.08361 80 7D+1 -0.12294 0.14357 -0.05711 0.09434 0.02305 81 7D-1 0.19564 0.04889 -0.00752 0.06859 0.11356 82 7D+2 -0.14021 -0.04043 -0.03130 -0.08724 0.23289 83 7D-2 0.19174 0.06228 0.15787 0.06834 -0.04871 84 8D 0 -0.39549 0.20101 0.02495 0.39510 0.20677 85 8D+1 0.23882 -0.33746 0.16995 -0.21621 -0.09539 86 8D-1 -0.45148 -0.11515 0.03150 -0.15949 -0.33311 87 8D+2 0.31201 0.08450 0.09428 0.20428 -0.61293 88 8D-2 -0.37666 -0.12183 -0.41828 -0.15872 0.17673 89 5 C 1S 0.05008 -0.00068 0.01076 -0.00047 -0.02018 90 2S -0.09313 -0.13164 0.51347 -0.00525 0.05370 91 3S 0.40828 0.13236 -0.37380 -0.00038 -0.09394 92 4PX -0.43168 0.01628 -0.13548 0.00616 0.19976 93 4PY 0.08241 -0.05091 0.10061 0.00400 -0.03024 94 4PZ -0.03769 -0.02239 -0.07832 0.01332 0.01374 95 5PX -0.23177 0.02817 -0.21291 0.00766 0.58987 96 5PY 0.50509 -0.08820 -0.06578 0.04834 -0.73351 97 5PZ -0.30969 -0.21808 -0.02014 0.08372 0.48318 98 6 O 1S -0.01642 -0.00785 0.02430 0.00016 -0.00040 99 2S 0.18805 0.05235 -0.14232 -0.00181 -0.04647 100 3S -0.39541 -0.05322 0.09753 0.00444 0.33246 101 4PX 0.07129 -0.01204 0.04164 -0.00189 0.14482 102 4PY -0.17206 -0.06102 -0.22359 0.03459 0.07396 103 4PZ 0.13056 -0.17917 0.09395 0.04993 -0.05306 104 5PX 0.13125 0.06984 -0.17122 -0.00190 -0.50245 105 5PY 0.87798 0.13727 0.73483 -0.10701 -0.45489 106 5PZ -0.64097 0.44637 -0.35217 -0.12579 0.31980 101 102 103 104 105 V V V V V EIGENVALUES -- 1.31712 1.49810 1.78292 1.97748 2.40490 1 1 Cu 1S -0.12473 -0.73142 -0.41115 -0.64235 -1.02723 2 2S -0.24797 -1.31273 -0.78312 -1.31992 -2.04122 3 3S -0.17100 0.56652 0.21834 1.56092 -0.32499 4 4PX 0.00919 0.01532 0.00028 0.00287 -0.00451 5 4PY -0.00968 0.03000 -0.00533 -0.01409 -0.00633 6 4PZ 0.00629 -0.02047 0.00359 0.00934 0.00424 7 5PX -0.37110 0.41140 0.20301 0.37466 1.53286 8 5PY 0.32567 0.01192 0.37939 0.62754 1.16679 9 5PZ -0.20980 -0.01733 -0.25938 -0.42968 -0.81636 10 6PX 0.56945 0.18282 -0.15704 0.35242 -0.74908 11 6PY -0.20788 0.05292 0.08101 -0.57337 -0.15018 12 6PZ 0.12346 -0.04727 -0.05353 0.37612 0.12488 13 7D 0 0.04249 0.01944 0.00937 -0.01638 -0.08131 14 7D+1 0.05000 0.00023 0.00304 0.00323 -0.07730 15 7D-1 -0.10095 0.07827 -0.05306 -0.11773 -0.06915 16 7D+2 -0.15960 0.03263 -0.05944 -0.06880 0.08903 17 7D-2 -0.06963 0.00090 -0.00473 -0.00595 0.10551 18 8D 0 -0.14181 -0.03697 -0.03465 0.06678 0.32539 19 8D+1 -0.15902 0.01433 -0.01658 0.00755 0.32051 20 8D-1 0.29084 -0.20571 0.17360 0.40341 0.27851 21 8D+2 0.49466 -0.11139 0.20183 0.21570 -0.35594 22 8D-2 0.22027 -0.02258 0.02440 -0.00591 -0.43868 23 2 Cu 1S -0.20325 -0.44553 0.19686 1.23163 -0.26869 24 2S -0.41340 -0.79923 0.44831 2.44348 -0.55707 25 3S 0.33602 1.64609 -0.42696 -1.78516 -0.82833 26 4PX -0.01855 0.04110 0.00648 -0.00847 -0.01344 27 4PY -0.00638 -0.02001 -0.01506 -0.02633 -0.00931 28 4PZ 0.00483 0.01215 0.00993 0.01815 0.00673 29 5PX 0.81255 -0.61686 -0.11200 -0.71328 1.06469 30 5PY -0.12714 0.42298 0.30872 0.13059 0.89330 31 5PZ 0.06761 -0.26796 -0.20172 -0.05929 -0.63708 32 6PX -0.55307 -0.17324 0.20584 0.06430 0.23891 33 6PY -0.37593 -0.77185 0.14449 -1.46475 0.71240 34 6PZ 0.26970 0.53645 -0.10418 0.98240 -0.49204 35 7D 0 -0.09271 0.07051 0.02196 0.03415 -0.04524 36 7D+1 0.10312 -0.01929 0.00932 0.00354 -0.01441 37 7D-1 0.12872 0.02301 0.06060 0.11231 -0.00741 38 7D+2 0.25704 -0.09980 0.01128 0.03179 0.07521 39 7D-2 -0.16706 0.03836 -0.01025 -0.00046 0.01398 40 8D 0 0.26425 -0.18921 -0.06438 -0.13446 0.17009 41 8D+1 -0.31241 0.08289 -0.04566 -0.04435 0.06036 42 8D-1 -0.36023 0.01396 -0.21294 -0.45319 0.03952 43 8D+2 -0.72531 0.32463 -0.05986 -0.12965 -0.27461 44 8D-2 0.50274 -0.14872 0.05698 0.04598 -0.06145 45 3 Cu 1S -0.05899 -0.62993 -0.19611 -0.24179 1.32601 46 2S -0.04887 -1.21824 -0.48429 -0.47105 2.58573 47 3S 0.77053 0.94267 0.57354 0.89767 -0.82223 48 4PX -0.03225 -0.03959 -0.02418 0.01584 -0.02821 49 4PY 0.01500 -0.00886 -0.01645 0.00756 -0.01757 50 4PZ -0.00945 0.00666 0.01186 -0.00576 0.01295 51 5PX 0.91170 0.89025 0.64546 0.25141 1.93368 52 5PY -0.54175 0.92501 0.58105 0.54491 0.49998 53 5PZ 0.33770 -0.65267 -0.41522 -0.37685 -0.38037 54 6PX 0.00917 0.13184 -0.25989 0.33451 -0.43509 55 6PY 0.47468 -0.08634 -0.58201 0.27195 -0.26301 56 6PZ -0.31726 0.05773 0.40571 -0.19464 0.18279 57 7D 0 0.05482 0.01020 -0.00175 -0.00789 0.07462 58 7D+1 -0.17650 0.03357 -0.03995 0.05499 0.05192 59 7D-1 0.04407 -0.00205 -0.07276 -0.01816 0.04770 60 7D+2 -0.04363 -0.01878 -0.04722 -0.00480 -0.09408 61 7D-2 0.26578 -0.05278 0.05605 -0.08333 -0.06853 62 8D 0 -0.13599 0.01531 0.03430 0.03210 -0.32611 63 8D+1 0.53583 -0.05795 0.18079 -0.16767 -0.26156 64 8D-1 -0.10051 0.05280 0.27596 0.08458 -0.22557 65 8D+2 0.10679 0.00908 0.12984 0.02283 0.40185 66 8D-2 -0.80402 0.10282 -0.25188 0.25641 0.34916 67 4 Cu 1S -0.12969 -0.39908 -0.03654 0.25865 0.14382 68 2S -0.30944 -0.71913 -0.05371 0.34558 0.31577 69 3S -0.61046 -1.70297 -0.04818 -1.41757 1.60244 70 4PX 0.00252 0.01618 -0.00789 0.01029 0.01179 71 4PY -0.01219 -0.01332 0.00159 0.02803 -0.01450 72 4PZ 0.00816 0.00863 -0.00071 -0.01940 0.00961 73 5PX 0.12946 1.48485 0.11142 -0.79651 0.55470 74 5PY -0.21804 -0.38334 0.10923 -0.88438 0.75414 75 5PZ 0.14399 0.21196 -0.07844 0.62701 -0.53358 76 6PX -0.14286 -0.73828 0.23496 -0.28397 0.25933 77 6PY -0.03719 -0.14228 -0.00826 0.35336 0.00509 78 6PZ 0.02871 0.11668 -0.00164 -0.22628 -0.01010 79 7D 0 -0.04389 -0.02433 -0.01031 -0.00640 0.00375 80 7D+1 -0.02147 0.10268 -0.03486 -0.05099 0.01858 81 7D-1 0.00809 0.02166 -0.00965 -0.10625 0.06065 82 7D+2 0.08569 0.04828 0.01316 -0.06692 0.03883 83 7D-2 0.02203 -0.15516 0.04933 0.07298 -0.02624 84 8D 0 0.15175 0.12679 0.02328 0.02449 -0.00715 85 8D+1 0.09234 -0.34309 0.13890 0.17550 -0.08505 86 8D-1 0.03979 -0.05124 0.02805 0.37941 -0.22326 87 8D+2 -0.24365 -0.22331 -0.03086 0.23685 -0.15285 88 8D-2 -0.10464 0.52519 -0.19968 -0.25111 0.12205 89 5 C 1S 0.00869 -0.00325 -0.01152 0.01175 -0.00228 90 2S -0.05926 -0.58125 -0.28911 -0.01666 0.00719 91 3S 1.03935 3.38175 -1.17501 0.89771 0.20678 92 4PX -0.08031 -0.14849 0.02085 -0.12312 0.06379 93 4PY 0.07068 0.19394 -0.33361 0.09621 0.05340 94 4PZ -0.04338 -0.12403 0.22496 -0.05994 -0.03793 95 5PX 0.17543 0.90841 0.31977 -0.51616 0.28363 96 5PY 0.09456 0.37014 -0.70286 0.93663 -0.05829 97 5PZ -0.06459 -0.27340 0.46466 -0.62007 0.02711 98 6 O 1S -0.02380 -0.00316 0.07245 -0.01726 0.00143 99 2S 0.33242 0.32525 -1.91463 0.66923 0.04000 100 3S -0.60710 -1.06845 3.60359 -1.58896 0.06996 101 4PX 0.05739 -0.12271 -0.05068 -0.12947 0.12869 102 4PY -0.07198 -0.22796 -0.09280 -0.07057 0.01436 103 4PZ 0.04915 0.16246 0.06581 0.05199 -0.01395 104 5PX -0.08807 0.00079 0.65101 0.24612 -0.54732 105 5PY 0.61050 1.16796 -0.30163 0.52776 -0.05784 106 5PZ -0.41855 -0.80082 0.17533 -0.36331 0.05852 106 V EIGENVALUES -- 3.13758 1 1 Cu 1S -0.26457 2 2S -0.41380 3 3S -0.36515 4 4PX 0.00538 5 4PY 0.00436 6 4PZ -0.00310 7 5PX -0.24816 8 5PY 0.27153 9 5PZ -0.17387 10 6PX 1.34548 11 6PY -0.26790 12 6PZ 0.14296 13 7D 0 0.01764 14 7D+1 0.01736 15 7D-1 0.00798 16 7D+2 -0.02488 17 7D-2 -0.02404 18 8D 0 -0.07669 19 8D+1 -0.08227 20 8D-1 -0.02727 21 8D+2 0.11540 22 8D-2 0.11445 23 2 Cu 1S -0.58888 24 2S -1.14552 25 3S 0.61208 26 4PX -0.01732 27 4PY -0.03504 28 4PZ 0.02413 29 5PX 1.11886 30 5PY 1.03523 31 5PZ -0.73530 32 6PX -1.27984 33 6PY -1.61572 34 6PZ 1.12895 35 7D 0 -0.02149 36 7D+1 -0.04975 37 7D-1 -0.03944 38 7D+2 0.01250 39 7D-2 0.06921 40 8D 0 0.09490 41 8D+1 0.20687 42 8D-1 0.18020 43 8D+2 -0.04835 44 8D-2 -0.28709 45 3 Cu 1S -0.47042 46 2S -0.84902 47 3S 2.23140 48 4PX -0.00431 49 4PY 0.02911 50 4PZ -0.01998 51 5PX 0.53526 52 5PY -0.18942 53 5PZ 0.10929 54 6PX 0.46584 55 6PY 0.99111 56 6PZ -0.67730 57 7D 0 0.00133 58 7D+1 -0.03516 59 7D-1 0.01365 60 7D+2 0.01302 61 7D-2 0.05066 62 8D 0 0.02920 63 8D+1 0.19027 64 8D-1 0.00039 65 8D+2 -0.07356 66 8D-2 -0.26998 67 4 Cu 1S 1.89226 68 2S 3.44404 69 3S -2.31092 70 4PX -0.04945 71 4PY 0.02881 72 4PZ -0.01800 73 5PX -0.77461 74 5PY 1.09553 75 5PZ -0.72535 76 6PX -0.04401 77 6PY -0.37080 78 6PZ 0.25772 79 7D 0 0.03618 80 7D+1 0.02658 81 7D-1 0.05547 82 7D+2 -0.02216 83 7D-2 -0.03342 84 8D 0 -0.20232 85 8D+1 -0.09407 86 8D-1 -0.26627 87 8D+2 0.15179 88 8D-2 0.10659 89 5 C 1S 0.02095 90 2S 0.69066 91 3S -1.72826 92 4PX 0.05997 93 4PY -0.07121 94 4PZ 0.04715 95 5PX -1.95528 96 5PY 0.33708 97 5PZ -0.16721 98 6 O 1S 0.00095 99 2S -0.00070 100 3S -0.02579 101 4PX -0.16869 102 4PY -0.09520 103 4PZ 0.07033 104 5PX 0.82691 105 5PY 0.39045 106 5PZ -0.29286 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 2.01122 2 2S 0.01794 0.37690 3 3S -0.00524 0.16226 0.22128 4 4PX 0.00417 0.03047 -0.01239 1.99138 5 4PY 0.00446 0.03012 -0.02891 0.00073 1.99222 6 4PZ -0.00312 -0.02089 0.01946 -0.00049 -0.00067 7 5PX 0.00147 -0.02987 -0.03371 0.03425 -0.00002 8 5PY 0.00003 -0.02364 -0.04697 -0.00153 0.03597 9 5PZ -0.00005 0.01650 0.03249 0.00105 -0.00070 10 6PX -0.00031 0.00891 -0.02046 -0.01504 0.00087 11 6PY 0.00025 0.00297 -0.01785 0.00609 -0.01011 12 6PZ -0.00016 -0.00190 0.01253 -0.00419 -0.00619 13 7D 0 0.00059 0.02306 0.17998 -0.00198 0.00021 14 7D+1 0.00102 0.01876 0.06026 -0.00297 0.00085 15 7D-1 0.00043 0.03477 0.30128 0.00182 -0.00072 16 7D+2 -0.00071 -0.01224 -0.06466 0.00516 -0.00056 17 7D-2 -0.00151 -0.02558 -0.06897 0.00418 -0.00207 18 8D 0 0.00067 0.00467 0.05943 -0.00120 0.00038 19 8D+1 0.00080 0.00426 0.02050 -0.00167 -0.00036 20 8D-1 0.00057 0.00655 0.09815 -0.00021 -0.00041 21 8D+2 -0.00074 -0.00287 -0.02242 0.00208 0.00094 22 8D-2 -0.00114 -0.00591 -0.02371 0.00230 -0.00091 23 2 Cu 1S -0.00199 -0.00669 -0.00488 0.00094 0.00155 24 2S -0.00569 0.14196 0.02597 0.00950 0.01911 25 3S -0.00319 -0.08186 -0.11227 -0.00415 0.02368 26 4PX 0.00094 0.00802 0.00176 -0.00040 0.00107 27 4PY -0.00386 -0.04225 -0.02531 -0.00228 0.00162 28 4PZ 0.00257 0.02832 0.01684 0.00154 -0.00121 29 5PX 0.00117 0.01026 0.01321 -0.00314 -0.00017 30 5PY -0.00026 0.10108 0.00879 0.00379 0.00411 31 5PZ 0.00013 -0.06875 -0.00655 -0.00258 -0.00601 32 6PX 0.00083 0.02272 0.01052 0.01116 -0.00086 33 6PY -0.00066 -0.02547 -0.01622 -0.00338 0.01743 34 6PZ 0.00042 0.01614 0.01032 0.00220 -0.00730 35 7D 0 -0.00047 0.00678 -0.00137 -0.00162 0.00687 36 7D+1 -0.00257 -0.03331 -0.01930 0.01169 0.00292 37 7D-1 -0.00373 -0.04928 -0.16465 0.00254 -0.02318 38 7D+2 -0.00205 -0.04923 -0.13314 0.00489 -0.00884 39 7D-2 0.00375 0.05000 0.02768 -0.01766 -0.00350 40 8D 0 -0.00013 0.00108 0.00017 -0.00052 0.00272 41 8D+1 -0.00079 -0.01185 -0.00683 0.00418 0.00050 42 8D-1 -0.00160 -0.02034 -0.05577 -0.00001 -0.00263 43 8D+2 -0.00103 -0.01746 -0.04619 0.00089 0.00105 44 8D-2 0.00116 0.01761 0.00994 -0.00632 -0.00054 45 3 Cu 1S -0.00129 -0.00108 0.00511 0.00004 0.00117 46 2S -0.00256 0.26835 0.07251 0.00737 0.01226 47 3S 0.00251 0.09006 -0.06154 0.02549 0.00534 48 4PX -0.00331 -0.03617 -0.01521 0.00095 -0.00081 49 4PY -0.00092 -0.01424 -0.01426 0.00145 -0.00031 50 4PZ 0.00070 0.01058 0.00969 -0.00101 -0.00021 51 5PX 0.00049 0.06140 -0.01719 0.00646 0.00839 52 5PY 0.00085 0.03936 0.00692 0.00652 0.00131 53 5PZ -0.00057 -0.02826 -0.00415 -0.00475 -0.00391 54 6PX 0.00011 0.00198 -0.01355 0.01142 -0.00187 55 6PY -0.00036 0.01298 -0.01124 -0.00271 0.00147 56 6PZ 0.00023 -0.00923 0.00764 0.00167 0.00281 57 7D 0 -0.00001 -0.02374 -0.06260 -0.00920 -0.00525 58 7D+1 -0.00005 -0.05196 -0.08553 -0.01861 -0.01319 59 7D-1 -0.00137 -0.03233 -0.06219 -0.01221 0.00094 60 7D+2 -0.00121 0.01950 0.06296 0.00767 0.02445 61 7D-2 0.00022 0.07399 0.12380 0.02603 -0.00198 62 8D 0 -0.00088 -0.01083 -0.02310 0.00179 0.00014 63 8D+1 -0.00095 -0.01955 -0.03252 -0.00009 -0.00180 64 8D-1 -0.00091 -0.01287 -0.02041 -0.00059 0.00168 65 8D+2 0.00081 0.01005 0.02554 -0.00355 0.00554 66 8D-2 0.00136 0.02757 0.04678 0.00028 -0.00339 67 4 Cu 1S -0.00005 -0.00380 0.00177 0.00054 0.00118 68 2S -0.00263 -0.09638 -0.01228 -0.00619 0.01149 69 3S 0.00002 -0.00550 0.01017 -0.00494 0.00699 70 4PX 0.00064 -0.00452 -0.00674 -0.00004 -0.00174 71 4PY 0.00036 -0.00351 0.00500 0.00062 -0.00104 72 4PZ -0.00024 0.00258 -0.00290 -0.00044 0.00054 73 5PX -0.00021 0.01771 -0.00168 -0.00164 0.00650 74 5PY 0.00014 0.02182 0.00362 -0.00204 0.00299 75 5PZ -0.00009 -0.01548 -0.00259 0.00152 -0.00057 76 6PX -0.00077 -0.02328 -0.00509 -0.00415 0.00396 77 6PY 0.00040 0.02292 0.01508 0.00118 -0.00552 78 6PZ -0.00024 -0.01461 -0.00981 -0.00076 0.00199 79 7D 0 -0.00108 -0.01248 -0.03663 0.00029 0.00039 80 7D+1 -0.00077 0.02874 0.00188 0.00018 0.00012 81 7D-1 -0.00052 0.01992 0.00662 -0.00172 0.00007 82 7D+2 0.00166 0.03437 0.07413 -0.00175 0.00074 83 7D-2 0.00092 -0.04392 -0.01219 -0.00028 -0.00150 84 8D 0 -0.00031 -0.00327 -0.01203 0.00005 -0.00066 85 8D+1 -0.00037 0.01038 0.00094 0.00023 -0.00059 86 8D-1 -0.00031 0.00861 0.00415 -0.00023 -0.00008 87 8D+2 0.00038 0.01137 0.02586 -0.00027 0.00080 88 8D-2 0.00049 -0.01568 -0.00450 -0.00032 0.00055 89 5 C 1S 0.00153 -0.00423 -0.00656 -0.00093 0.00105 90 2S -0.00323 0.01077 0.00652 0.00285 -0.00186 91 3S -0.00016 0.02638 0.05501 0.00681 -0.00196 92 4PX -0.00100 -0.10925 -0.01069 -0.00834 0.00067 93 4PY -0.00348 -0.02575 -0.10402 -0.00404 0.00297 94 4PZ 0.00235 0.02121 0.07040 0.00308 -0.00305 95 5PX -0.00046 -0.03651 -0.01762 -0.00735 -0.00128 96 5PY 0.00033 -0.01898 -0.01010 0.00003 0.00023 97 5PZ -0.00022 0.01396 0.00757 0.00026 -0.00089 98 6 O 1S -0.00001 0.01424 -0.00048 0.00094 0.00041 99 2S 0.00000 -0.03497 -0.00227 -0.00418 -0.00152 100 3S 0.00136 -0.04996 0.02034 -0.00106 -0.00075 101 4PX -0.00236 0.01019 -0.05000 0.00256 -0.00439 102 4PY 0.00459 -0.01360 0.09666 0.00045 -0.00333 103 4PZ -0.00307 0.00938 -0.06511 -0.00036 0.00152 104 5PX -0.00031 0.00658 -0.01602 0.00660 -0.00161 105 5PY 0.00113 -0.01405 0.01165 0.00575 0.00181 106 5PZ -0.00077 0.00968 -0.00802 -0.00423 -0.00043 6 7 8 9 10 6 4PZ 1.99170 7 5PX 0.00010 0.01709 8 5PY -0.00061 0.00250 0.02810 9 5PZ 0.03534 -0.00185 -0.01059 0.01961 10 6PX -0.00078 -0.00035 0.00997 -0.00655 0.02744 11 6PY -0.00628 0.00188 0.00403 -0.00275 0.00015 12 6PZ -0.01510 -0.00124 -0.00297 0.00209 -0.00083 13 7D 0 0.00035 -0.03542 -0.03454 -0.00065 -0.04281 14 7D+1 -0.00129 -0.02611 0.00118 0.02354 -0.05051 15 7D-1 0.00025 -0.01772 -0.07991 0.06481 -0.03057 16 7D+2 0.00047 0.04772 -0.03550 0.00960 0.05371 17 7D-2 0.00076 0.03569 0.01959 0.00237 0.07155 18 8D 0 0.00140 -0.01179 -0.01082 0.00070 -0.01451 19 8D+1 -0.00111 -0.00863 0.00033 0.00720 -0.01772 20 8D-1 -0.00045 -0.00545 -0.02635 0.02077 -0.01065 21 8D+2 0.00019 0.01631 -0.01114 0.00349 0.01805 22 8D-2 -0.00041 0.01178 0.00592 0.00069 0.02515 23 2 Cu 1S -0.00107 -0.00004 0.00142 -0.00095 -0.00076 24 2S -0.01304 -0.00601 -0.04204 0.02831 -0.03822 25 3S -0.01595 -0.00389 0.02941 -0.01949 0.00687 26 4PX -0.00072 -0.00349 -0.00434 0.00291 0.00873 27 4PY -0.00113 0.00134 -0.00081 -0.00247 0.00077 28 4PZ 0.00065 -0.00092 -0.00226 -0.00294 -0.00033 29 5PX 0.00013 -0.00500 0.00161 -0.00097 -0.00249 30 5PY -0.00603 -0.00640 0.01837 -0.01202 0.00921 31 5PZ -0.00090 0.00447 -0.01224 0.00844 -0.00617 32 6PX 0.00059 0.00184 -0.00824 0.00528 -0.01454 33 6PY -0.00699 0.00953 -0.00525 0.00231 -0.03224 34 6PZ 0.01124 -0.00649 0.00320 -0.00294 0.02228 35 7D 0 0.01340 -0.00041 -0.02942 -0.06204 0.00409 36 7D+1 -0.00109 -0.04039 -0.00573 0.01159 0.04460 37 7D-1 0.00691 -0.01842 0.09756 -0.02645 0.02638 38 7D+2 0.01625 -0.01541 0.03108 -0.06732 0.00714 39 7D-2 0.00300 0.06114 0.01753 -0.00594 -0.06461 40 8D 0 0.00458 -0.00019 -0.00976 -0.02065 0.00155 41 8D+1 -0.00010 -0.01358 -0.00162 0.00358 0.01566 42 8D-1 -0.00127 -0.00619 0.03350 -0.00949 0.00964 43 8D+2 0.00299 -0.00505 0.01110 -0.02290 0.00263 44 8D-2 0.00054 0.02054 0.00532 -0.00170 -0.02267 45 3 Cu 1S -0.00079 -0.00245 -0.00113 0.00080 0.00282 46 2S -0.00843 -0.01518 -0.00601 0.00449 0.03123 47 3S -0.00421 0.01567 0.02639 -0.01803 0.05453 48 4PX 0.00049 -0.00143 0.00376 -0.00256 0.00621 49 4PY -0.00029 -0.00057 -0.00413 0.00011 -0.01025 50 4PZ -0.00050 0.00038 -0.00006 -0.00405 0.00692 51 5PX -0.00567 0.00094 -0.00454 0.00279 0.00965 52 5PY -0.00363 0.00535 -0.00054 -0.00107 0.00649 53 5PZ -0.00149 -0.00365 -0.00063 -0.00116 -0.00451 54 6PX 0.00109 0.00301 0.00922 -0.00627 0.01096 55 6PY 0.00269 -0.00285 0.00993 -0.00709 0.02025 56 6PZ 0.00363 0.00187 -0.00748 0.00406 -0.01401 57 7D 0 0.01573 0.02517 -0.00244 -0.05529 -0.01094 58 7D+1 -0.01076 0.04151 0.04732 0.04435 0.01798 59 7D-1 -0.00529 0.04387 -0.00898 0.02872 -0.01345 60 7D+2 -0.01063 -0.01170 -0.07180 0.01965 0.00664 61 7D-2 -0.01307 -0.05771 0.00995 0.04818 -0.02772 62 8D 0 0.00363 0.00915 -0.00020 -0.01861 -0.00378 63 8D+1 -0.00460 0.01481 0.01641 0.01437 0.00602 64 8D-1 -0.00266 0.01479 -0.00311 0.00953 -0.00433 65 8D+2 -0.00174 -0.00517 -0.02484 0.00733 0.00258 66 8D-2 -0.00178 -0.02054 0.00249 0.01666 -0.00929 67 4 Cu 1S -0.00078 0.00016 -0.00147 0.00098 -0.00453 68 2S -0.00752 0.01402 -0.04693 0.03110 -0.05439 69 3S -0.00421 0.01039 -0.03200 0.02095 -0.05973 70 4PX 0.00115 -0.00201 0.00650 -0.00417 0.00093 71 4PY 0.00044 -0.00250 0.00171 0.00067 -0.00561 72 4PZ -0.00069 0.00185 0.00020 0.00230 0.00386 73 5PX -0.00416 0.00534 -0.01269 0.00806 -0.01281 74 5PY -0.00010 0.00480 -0.00478 -0.00057 -0.01151 75 5PZ 0.00285 -0.00370 0.00015 -0.00528 0.00822 76 6PX -0.00255 0.00486 -0.00908 0.00599 -0.01707 77 6PY 0.00209 -0.00280 -0.00156 0.00208 0.00358 78 6PZ -0.00364 0.00174 0.00218 -0.00016 -0.00184 79 7D 0 0.00097 0.00239 0.01456 -0.00247 0.00595 80 7D+1 -0.00137 -0.00020 0.00816 -0.00508 -0.01362 81 7D-1 -0.00048 0.00631 0.00372 -0.00585 0.03538 82 7D+2 0.00021 0.00036 -0.01526 0.01442 0.02042 83 7D-2 0.00001 0.00082 -0.00898 0.00604 0.01939 84 8D 0 0.00015 0.00081 0.00534 -0.00048 0.00226 85 8D+1 0.00018 0.00012 0.00214 -0.00178 -0.00490 86 8D-1 0.00019 0.00160 0.00089 -0.00198 0.01206 87 8D+2 -0.00070 -0.00026 -0.00537 0.00536 0.00656 88 8D-2 -0.00050 -0.00002 -0.00258 0.00139 0.00703 89 5 C 1S -0.00068 0.00119 -0.00593 0.00394 -0.00963 90 2S 0.00119 -0.00086 0.01309 -0.00874 0.02235 91 3S 0.00129 -0.01588 0.01694 -0.01109 0.03242 92 4PX -0.00040 0.01066 -0.01670 0.01131 -0.01548 93 4PY -0.00295 0.02899 0.00362 -0.00042 -0.00906 94 4PZ 0.00040 -0.01998 0.00070 0.00377 0.00683 95 5PX 0.00094 0.00792 -0.00813 0.00541 -0.00988 96 5PY -0.00094 0.00366 -0.00518 0.00483 -0.01002 97 5PZ -0.00069 -0.00276 0.00510 -0.00130 0.00713 98 6 O 1S -0.00029 -0.00171 -0.00032 0.00024 0.00934 99 2S 0.00108 0.00533 0.00027 -0.00027 -0.01945 100 3S 0.00051 0.00090 -0.00619 0.00416 -0.02368 101 4PX 0.00281 0.00845 0.03655 -0.02466 0.05333 102 4PY 0.00129 -0.02490 -0.00646 0.00512 -0.00182 103 4PZ -0.00229 0.01684 0.00375 -0.00248 -0.00011 104 5PX 0.00100 0.00163 0.02030 -0.01366 0.02761 105 5PY -0.00041 -0.00241 0.00283 -0.00256 0.00325 106 5PZ 0.00151 0.00169 -0.00312 0.00103 -0.00294 11 12 13 14 15 11 6PY 0.00636 12 6PZ -0.00325 0.00372 13 7D 0 -0.03961 -0.00901 1.50776 14 7D+1 -0.00417 0.01317 -0.00143 1.50311 15 7D-1 -0.06299 0.05989 0.00431 -0.00190 1.50148 16 7D+2 -0.02869 -0.00271 0.00645 0.01259 -0.01425 17 7D-2 0.01274 -0.00334 0.01069 0.01318 -0.00093 18 8D 0 -0.01332 -0.00301 0.50425 0.00016 -0.00004 19 8D+1 -0.00156 0.00458 -0.00027 0.50405 0.00010 20 8D-1 -0.02112 0.02010 -0.00018 0.00097 0.49996 21 8D+2 -0.00958 -0.00094 0.00051 0.00244 -0.00388 22 8D-2 0.00455 -0.00131 0.00155 0.00181 -0.00074 23 2 Cu 1S 0.00104 -0.00068 -0.00079 0.00244 -0.00440 24 2S 0.00974 -0.00520 0.00581 0.02227 -0.05174 25 3S 0.01378 -0.00963 -0.01890 -0.00524 -0.16979 26 4PX -0.00200 0.00140 -0.00093 -0.01219 0.00026 27 4PY 0.00428 0.00340 -0.00787 -0.00407 0.02847 28 4PZ 0.00350 0.00702 -0.01131 0.00178 -0.01119 29 5PX -0.00128 0.00088 -0.00716 0.04800 -0.01794 30 5PY 0.00756 -0.00700 0.02101 0.04560 -0.15176 31 5PZ -0.00684 0.00203 0.06560 -0.01597 0.06420 32 6PX 0.00231 -0.00109 -0.01034 0.02338 -0.00884 33 6PY 0.00217 -0.00122 0.02053 0.04319 0.00450 34 6PZ -0.00226 -0.00024 0.01360 -0.01278 -0.01640 35 7D 0 0.00001 0.00184 0.02669 -0.00429 -0.02120 36 7D+1 -0.00643 -0.00517 0.00585 0.00726 0.00368 37 7D-1 0.00610 -0.00561 -0.02023 0.00256 -0.01715 38 7D+2 0.00819 -0.00509 0.02545 0.00739 -0.02007 39 7D-2 0.00128 -0.00441 -0.00025 -0.03893 -0.00932 40 8D 0 -0.00003 0.00090 0.00001 -0.00294 -0.00025 41 8D+1 -0.00203 -0.00171 0.00202 0.00170 0.00000 42 8D-1 0.00161 -0.00176 -0.00050 0.00130 -0.00449 43 8D+2 0.00280 -0.00159 0.00041 0.00144 -0.00353 44 8D-2 0.00034 -0.00131 -0.00073 -0.00745 -0.00093 45 3 Cu 1S -0.00054 0.00028 -0.00364 -0.00003 -0.00132 46 2S 0.00266 -0.00239 -0.04340 -0.04812 -0.00211 47 3S 0.00769 -0.00658 -0.13060 -0.10456 -0.08620 48 4PX -0.00191 0.00134 0.01057 0.01978 0.01071 49 4PY 0.01118 -0.00203 0.00580 0.01336 -0.00301 50 4PZ -0.00217 0.00900 -0.01580 0.01123 0.00656 51 5PX 0.00431 -0.00303 -0.04157 -0.05705 -0.03253 52 5PY 0.00033 -0.00132 -0.02978 -0.04637 -0.00156 53 5PZ -0.00132 -0.00047 0.06257 -0.06243 -0.01460 54 6PX -0.00159 0.00076 -0.01030 -0.00330 -0.00303 55 6PY -0.00232 0.00077 -0.01520 -0.00978 -0.01767 56 6PZ 0.00139 -0.00093 0.00926 -0.00185 0.01300 57 7D 0 0.00552 -0.00028 -0.00360 -0.03022 -0.01884 58 7D+1 0.00584 -0.00480 -0.03382 0.02539 0.01888 59 7D-1 0.01255 -0.00965 -0.01248 0.01755 -0.00384 60 7D+2 0.00406 -0.00089 -0.00470 0.00659 0.03161 61 7D-2 -0.00885 0.00658 -0.00747 0.01986 -0.00554 62 8D 0 0.00164 0.00008 -0.00124 -0.00245 -0.00310 63 8D+1 0.00208 -0.00189 -0.00573 0.00017 0.00298 64 8D-1 0.00420 -0.00325 -0.00088 0.00041 0.00124 65 8D+2 0.00171 -0.00055 0.00075 0.00192 0.00678 66 8D-2 -0.00338 0.00234 0.00150 0.00271 -0.00175 67 4 Cu 1S 0.00126 -0.00073 -0.00098 0.00125 -0.00160 68 2S -0.00079 0.00207 -0.00636 -0.00444 0.03093 69 3S 0.00012 0.00180 -0.01724 0.07808 -0.00065 70 4PX -0.00152 0.00094 -0.00041 0.00040 -0.00273 71 4PY -0.00158 -0.00041 -0.00033 0.00070 0.00005 72 4PZ -0.00063 -0.00216 -0.00110 -0.00108 0.00072 73 5PX 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6 O 1S 0.00108 0.00146 0.00005 0.00130 0.00286 99 2S -0.00188 -0.00326 -0.00011 -0.00158 -0.00516 100 3S -0.00635 -0.00399 0.00334 0.00013 -0.00669 101 4PX -0.00846 -0.00728 -0.00609 -0.11777 -0.05715 102 4PY -0.00817 -0.00652 0.00161 -0.05007 -0.02506 103 4PZ 0.00528 0.00505 -0.00093 0.03742 0.01895 104 5PX -0.00448 -0.00487 -0.00206 -0.07903 -0.02645 105 5PY -0.00009 -0.00212 0.00045 -0.03386 -0.00807 106 5PZ -0.00064 0.00280 -0.00026 0.02539 0.00637 26 27 28 29 30 26 4PX 1.99192 27 4PY 0.00010 1.99710 28 4PZ -0.00010 -0.00408 1.99385 29 5PX 0.03685 -0.00304 0.00206 0.03124 30 5PY -0.00299 0.01787 0.01270 0.00898 0.08921 31 5PZ 0.00200 0.01268 0.02773 -0.00663 -0.05058 32 6PX -0.01308 -0.00154 0.00051 0.00559 -0.00015 33 6PY -0.00393 -0.00985 -0.01108 -0.00206 -0.01296 34 6PZ 0.00216 -0.01106 -0.01879 0.00127 0.01032 35 7D 0 -0.00043 0.00002 0.00077 -0.04760 0.00524 36 7D+1 0.00234 0.00367 -0.00133 -0.00590 -0.04576 37 7D-1 0.00121 -0.00159 0.00064 -0.04755 0.02795 38 7D+2 0.00162 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-0.00612 -0.05964 0.05454 59 7D-1 -0.00705 0.00135 0.00345 0.04211 -0.02829 60 7D+2 0.00269 -0.01668 0.00594 -0.01545 0.05637 61 7D-2 -0.02581 0.00600 -0.01287 0.09502 -0.02516 62 8D 0 0.00063 0.00028 -0.00356 0.01090 -0.00522 63 8D+1 0.00315 -0.00295 -0.00341 -0.02023 0.01786 64 8D-1 -0.00097 -0.00065 0.00224 0.01332 -0.01030 65 8D+2 -0.00235 -0.00536 0.00144 -0.00560 0.01921 66 8D-2 -0.00477 -0.00063 -0.00292 0.03220 -0.00777 67 4 Cu 1S 0.00263 0.00288 -0.00203 -0.00223 -0.00386 68 2S 0.01583 0.03477 -0.02410 -0.02881 -0.10455 69 3S 0.01394 0.01869 -0.01329 0.00891 -0.02782 70 4PX 0.00076 0.00077 -0.00056 -0.00066 0.00558 71 4PY 0.00080 0.00115 -0.00119 0.00005 -0.00308 72 4PZ -0.00059 -0.00119 0.00026 -0.00016 -0.00132 73 5PX -0.00224 0.00620 -0.00428 0.00860 -0.00390 74 5PY 0.00262 -0.00566 0.00050 0.00346 0.00885 75 5PZ -0.00186 0.00040 -0.00497 -0.00271 -0.00786 76 6PX 0.00386 0.00445 -0.00287 -0.00048 -0.02056 77 6PY 0.00268 0.00506 0.00312 0.00593 0.00946 78 6PZ -0.00161 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0.00000 0.00000 0.38779 95 5PX 0.00000 0.04249 0.00000 0.00000 0.02956 96 5PY 0.00000 0.00000 0.02207 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.02704 0.00000 98 6 O 1S 0.00229 -0.00056 -0.00280 -0.00121 0.00002 99 2S -0.02800 0.00725 0.03610 0.01565 -0.00009 100 3S -0.08746 0.00220 0.01223 0.00529 0.00144 101 4PX 0.00299 0.02298 0.02685 0.01140 0.00422 102 4PY -0.00224 0.02572 0.02590 0.07933 -0.00125 103 4PZ -0.00112 0.01091 0.07922 0.00409 -0.00060 104 5PX 0.00491 0.02651 0.00838 0.00343 -0.00092 105 5PY -0.00807 0.00715 0.00018 0.02696 -0.00067 106 5PZ -0.00381 0.00289 0.02683 0.02336 -0.00037 96 97 98 99 100 96 5PY 0.02411 97 5PZ 0.00000 0.01948 98 6 O 1S 0.00070 0.00031 2.11721 99 2S -0.00496 -0.00225 -0.06922 0.58644 100 3S -0.00201 -0.00104 -0.04641 0.41995 0.54821 101 4PX -0.00159 -0.00075 0.00000 0.00000 0.00000 102 4PY 0.00162 0.00217 0.00000 0.00000 0.00000 103 4PZ 0.00218 0.00597 0.00000 0.00000 0.00000 104 5PX -0.00228 -0.00109 0.00000 0.00000 0.00000 105 5PY 0.00083 0.00299 0.00000 0.00000 0.00000 106 5PZ 0.00306 0.00682 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PX 0.90977 102 4PY 0.00000 0.83194 103 4PZ 0.00000 0.00000 0.82695 104 5PX 0.19640 0.00000 0.00000 0.17568 105 5PY 0.00000 0.11538 0.00000 0.00000 0.08175 106 5PZ 0.00000 0.00000 0.15064 0.00000 0.00000 106 106 5PZ 0.12153 Gross orbital populations: 1 1 1 Cu 1S 2.00547 2 2S 0.70932 3 3S 0.25824 4 4PX 1.99449 5 4PY 1.99482 6 4PZ 1.99502 7 5PX 0.02786 8 5PY 0.05347 9 5PZ 0.03958 10 6PX -0.02176 11 6PY -0.00508 12 6PZ -0.00240 13 7D 0 1.65940 14 7D+1 1.65496 15 7D-1 1.65290 16 7D+2 1.63820 17 7D-2 1.64543 18 8D 0 0.32613 19 8D+1 0.32716 20 8D-1 0.32521 21 8D+2 0.32957 22 8D-2 0.32924 23 2 Cu 1S 2.00492 24 2S 0.67755 25 3S 0.05904 26 4PX 1.99458 27 4PY 1.99514 28 4PZ 1.99510 29 5PX 0.05457 30 5PY 0.21044 31 5PZ 0.11571 32 6PX -0.00148 33 6PY -0.07500 34 6PZ -0.03371 35 7D 0 1.65595 36 7D+1 1.65398 37 7D-1 1.64535 38 7D+2 1.64302 39 7D-2 1.63953 40 8D 0 0.32320 41 8D+1 0.32395 42 8D-1 0.32508 43 8D+2 0.32665 44 8D-2 0.32595 45 3 Cu 1S 2.00498 46 2S 0.54521 47 3S 0.17195 48 4PX 1.99505 49 4PY 1.99474 50 4PZ 1.99497 51 5PX 0.15437 52 5PY 0.08265 53 5PZ 0.05921 54 6PX -0.02093 55 6PY 0.05126 56 6PZ 0.02560 57 7D 0 1.66246 58 7D+1 1.64605 59 7D-1 1.66466 60 7D+2 1.65217 61 7D-2 1.63572 62 8D 0 0.32316 63 8D+1 0.32454 64 8D-1 0.32115 65 8D+2 0.32686 66 8D-2 0.32515 67 4 Cu 1S 2.00267 68 2S 0.72191 69 3S 0.31435 70 4PX 1.99575 71 4PY 1.99498 72 4PZ 1.99522 73 5PX 0.17143 74 5PY 0.05402 75 5PZ 0.03915 76 6PX 0.06695 77 6PY 0.01079 78 6PZ 0.00466 79 7D 0 1.66451 80 7D+1 1.62137 81 7D-1 1.67536 82 7D+2 1.64300 83 7D-2 1.60271 84 8D 0 0.30982 85 8D+1 0.31679 86 8D-1 0.31204 87 8D+2 0.30856 88 8D-2 0.31772 89 5 C 1S 1.99849 90 2S 0.89828 91 3S 0.79096 92 4PX 0.64989 93 4PY 0.75154 94 4PZ 0.59080 95 5PX 0.13086 96 5PY 0.04234 97 5PZ 0.06566 98 6 O 1S 1.99922 99 2S 0.97135 100 3S 0.83944 101 4PX 1.17949 102 4PY 1.12717 103 4PZ 1.10176 104 5PX 0.39393 105 5PY 0.24478 106 5PZ 0.34253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.777121 -0.011171 0.137953 0.035917 -0.005231 0.002651 2 Cu -0.011171 18.768090 -0.061161 0.141668 0.040925 -0.018831 3 Cu 0.137953 -0.061161 18.812559 -0.035604 -0.034180 0.121428 4 Cu 0.035917 0.141668 -0.035604 18.868331 0.180380 -0.046929 5 C -0.005231 0.040925 -0.034180 0.180380 5.328515 0.408403 6 O 0.002651 -0.018831 0.121428 -0.046929 0.408403 7.732952 Mulliken atomic charges: 1 1 Cu 0.062761 2 Cu 0.140481 3 Cu 0.059006 4 Cu -0.143762 5 C 0.081189 6 O -0.199675 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.062761 2 Cu 0.140481 3 Cu 0.059006 4 Cu -0.143762 5 C 0.081189 6 O -0.199675 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 10160.2053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6586 Y= 1.0191 Z= -0.7109 Tot= 1.4063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.9966 YY= -64.8263 ZZ= -65.1966 XY= -3.0755 XZ= 2.7399 YZ= 1.5240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3235 YY= 1.8469 ZZ= 1.4766 XY= -3.0755 XZ= 2.7399 YZ= 1.5240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 913.3660 YYY= 358.0918 ZZZ= -386.8295 XYY= 286.4058 XXY= 139.3937 XXZ= -148.2022 XZZ= 288.2052 YZZ= 120.8175 YYZ= -128.5633 XYZ= -5.3838 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8849.1642 YYYY= -2075.7518 ZZZZ= -1946.6312 XXXY= -1887.0863 XXXZ= 1982.2328 YYYX= -1676.5594 YYYZ= 933.5003 ZZZX= 1783.3361 ZZZY= 945.5427 XXYY= -1769.1153 XXZZ= -1743.0106 YYZZ= -661.7421 XXYZ= 378.0065 YYXZ= 595.4857 ZZXY= -566.5341 N-N= 6.217188517880D+02 E-N=-3.432204838165D+03 KE= 6.228399539673D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.24402 29.12410 2 O -10.33064 15.97186 3 O -4.31347 2.68832 4 O -4.29462 2.68706 5 O -4.28626 2.68787 6 O -4.28003 2.68799 7 O -2.82518 5.08807 8 O -2.81878 5.08596 9 O -2.81635 5.09267 10 O -2.80452 5.07840 11 O -2.80208 5.08615 12 O -2.80107 5.09128 13 O -2.79646 5.08908 14 O -2.79377 5.08838 15 O -2.79076 5.09166 16 O -2.78918 5.08792 17 O -2.78795 5.08956 18 O -2.78473 5.09116 19 O -1.14885 2.79427 20 O -0.59156 2.48699 21 O -0.48674 2.02838 22 O -0.45971 2.02612 23 O -0.41682 2.17315 24 O -0.31283 6.69044 25 O -0.30609 8.28189 26 O -0.30284 8.48332 27 O -0.29463 8.84444 28 O -0.29387 9.01581 29 O -0.29274 8.63164 30 O -0.28893 8.87908 31 O -0.28490 8.67698 32 O -0.28009 8.97567 33 O -0.27997 9.02570 34 O -0.27460 8.90355 35 O -0.26956 9.20672 36 O -0.26214 8.85763 37 O -0.26056 9.02256 38 O -0.25838 9.49771 39 O -0.25573 9.45684 40 O -0.25485 8.30228 41 O -0.25316 9.23019 42 O -0.25113 9.52768 43 O -0.24558 8.27158 44 O -0.23707 5.67570 45 O -0.17862 1.54615 46 V -0.08436 1.52614 47 V -0.07704 1.84484 48 V -0.07645 1.04536 49 V -0.05716 0.87753 50 V -0.04307 0.44740 51 V -0.00545 0.40154 52 V 0.00677 0.54091 53 V 0.01255 0.54313 54 V 0.02402 0.44876 55 V 0.02912 0.27488 56 V 0.03299 0.37692 57 V 0.04335 0.31650 58 V 0.04635 0.31365 59 V 0.04816 0.31283 60 V 0.05492 0.26198 61 V 0.07541 0.30307 62 V 0.07635 0.36360 63 V 0.08376 0.45068 64 V 0.08791 0.44208 65 V 0.10059 0.53774 66 V 0.10428 0.65573 67 V 0.12803 0.60134 68 V 0.15295 0.66025 69 V 0.15479 0.91944 70 V 0.19488 0.94414 71 V 0.20686 1.24897 72 V 0.23679 1.20442 73 V 0.24991 0.86084 74 V 0.30581 1.23965 75 V 0.34264 1.40742 76 V 0.34817 1.75968 77 V 0.51770 2.79376 78 V 0.61585 3.46037 79 V 0.63994 3.96815 80 V 0.66223 3.50195 81 V 0.69850 4.27993 82 V 0.71171 3.62735 83 V 0.71431 4.30006 84 V 0.75256 3.87532 85 V 0.77602 3.97370 86 V 0.78735 3.48069 87 V 0.79269 4.00147 88 V 0.85718 3.84358 89 V 0.86414 4.35867 90 V 0.88035 4.11969 91 V 0.91039 4.41558 92 V 0.93783 4.30181 93 V 0.96121 4.15529 94 V 0.98563 3.78855 95 V 1.01886 4.39790 96 V 1.04190 4.32049 97 V 1.06729 4.37704 98 V 1.07126 4.18805 99 V 1.11034 4.47462 100 V 1.21794 4.46100 101 V 1.31712 4.46879 102 V 1.49810 2.01960 103 V 1.78292 4.01473 104 V 1.97748 2.17562 105 V 2.40490 2.08640 106 V 3.13758 1.59518 Total kinetic energy from orbitals= 6.228399539673D+02 Leave Link 601 at Sat May 10 09:18:28 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\SP\RTD-B3LYP-FC\LANL2DZ\C1Cu4O1\ZNAMESKI\10-May-2 008\0\\#P B3LYP/LANL2DZ TD(root=600) SCF=(MaxCycles=900) nosymm Pop=Fu ll\\Cu4CO05TD\\0,1\Cu,0,-3.284313,-0.022357,0.731872\Cu,0,-3.188347,-2 .090548,2.114676\Cu,0,-5.300769,-0.957842,1.40738\Cu,0,-4.433983,-3.71 6556,3.264605\C,0,-6.345003,-3.165613,2.949202\O,0,-6.743874,-2.210742 ,2.318512\\Version=IA64L-G03RevE.01\HF=-897.9556839\RMSD=1.127e-09\The rmal=0.\PG=C01 [X(C1Cu4O1)]\\@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 1 hours 5 minutes 6.5 seconds. File lengths (MBytes): RWF= 2597 Int= 0 D2E= 0 Chk= 369 Scr= 1 Normal termination of Gaussian 03 at Sat May 10 09:18:31 2008.