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/329224/Gau-11488.inp -scrdir=/scratch/batch/329224/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 11506. 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 6-Apr-2008 ****************************************** %chk=Cu1COTD.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. --------------------------------------------- #P B3LYP/LANL2DZ TD(Root=300) 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=2,38=5/2; 8/6=1,10=1/1; 9/8=300,42=1/14; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Sun Apr 6 05:13:45 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------- Cu1COTD ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cu 0 x1 y1 z1 C 0 x2 y2 z2 O 0 x3 y3 z3 Variables: x1 -2.19936 y1 1.15699 z1 -0.92015 x2 -1.52843 y2 -0.01828 z2 0.4965 x3 -0.81381 y3 -0.94985 z3 0.64215 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Sun Apr 6 05:13:45 2008, MaxMem= 1468006400 cpu: 0.3 (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 -2.199361 1.156995 -0.920151 2 6 0 -1.528432 -0.018276 0.496504 3 8 0 -0.813814 -0.949849 0.642148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959163 0.000000 3 O 2.966363 1.183097 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 224.5960698 3.8877340 3.8215828 Leave Link 202 at Sun Apr 6 05:13:45 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. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 79.3769981642 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 6 05:13:46 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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sun Apr 6 05:13:46 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l308.exe) Leave Link 308 at Sun Apr 6 05:13:46 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 6 05:13:47 2008, MaxMem= 1468006400 cpu: 0.0 (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= -174.654512968703 of initial guess= 0.7500 Leave Link 401 at Sun Apr 6 05:13:47 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.002465567423 DIIS: error= 1.39D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.002465567423 IErMin= 1 ErrMin= 1.39D-01 ErrMax= 1.39D-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= 0.119 Goal= None Shift= 0.000 Gap= -0.037 Goal= None Shift= 0.000 GapD= -0.037 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=7.67D-02 MaxDP=8.77D-01 OVMax= 9.91D-01 Cycle 2 Pass 1 IDiag 1: E= -308.829665143512 Delta-E= 0.172800423911 Rises=F Damp=T DIIS: error= 3.55D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.002465567423 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 3.55D-02 EMaxC= 1.00D-01 BMatC= 2.84D-01 BMatP= 1.95D+00 IDIUse=3 WtCom= 6.45D-01 WtEn= 3.55D-01 Coeff-Com: -0.113D+00 0.111D+01 Coeff-En: 0.680D+00 0.320D+00 Coeff: 0.169D+00 0.831D+00 Gap= -0.007 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=2.35D-02 MaxDP=3.38D-01 DE= 1.73D-01 OVMax= 9.60D-01 Cycle 3 Pass 1 IDiag 1: E= -308.869733309398 Delta-E= -0.040068165885 Rises=F Damp=F DIIS: error= 9.87D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -309.002465567423 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 9.87D-02 EMaxC= 1.00D-01 BMatC= 2.19D+00 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.401D+00 0.239D+00 0.359D+00 Coeff: 0.401D+00 0.239D+00 0.359D+00 Gap= 0.139 Goal= None Shift= 0.000 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=4.13D-02 MaxDP=5.26D-01 DE=-4.01D-02 OVMax= 6.91D-01 Cycle 4 Pass 1 IDiag 1: E= -305.419355814910 Delta-E= 3.450377494488 Rises=F Damp=F DIIS: error= 5.00D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -309.002465567423 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 5.00D-01 EMaxC= 1.00D-01 BMatC= 2.65D+01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.495D+00 0.722D-02 0.366D+00 0.131D+00 Coeff: 0.495D+00 0.722D-02 0.366D+00 0.131D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.82D-02 MaxDP=4.23D-01 DE= 3.45D+00 OVMax= 6.41D-01 Cycle 5 Pass 1 IDiag 1: E= -309.266944645052 Delta-E= -3.847588830142 Rises=F Damp=F DIIS: error= 8.26D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.266944645052 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 8.26D-02 EMaxC= 1.00D-01 BMatC= 8.96D-01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.153D+00 0.000D+00 0.185D+00 0.000D+00 0.662D+00 Coeff: 0.153D+00 0.000D+00 0.185D+00 0.000D+00 0.662D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.21D-02 MaxDP=1.19D-01 DE=-3.85D+00 OVMax= 1.68D-01 Cycle 6 Pass 1 IDiag 1: E= -309.344549270051 Delta-E= -0.077604624999 Rises=F Damp=F DIIS: error= 4.47D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.344549270051 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 4.47D-02 EMaxC= 1.00D-01 BMatC= 3.93D-01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.54D-03 MaxDP=1.05D-01 DE=-7.76D-02 OVMax= 1.09D-01 Cycle 7 Pass 1 IDiag 1: E= -309.406150120387 Delta-E= -0.061600850335 Rises=F Damp=F DIIS: error= 2.06D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.406150120387 IErMin= 7 ErrMin= 2.06D-02 ErrMax= 2.06D-02 EMaxC= 1.00D-01 BMatC= 6.30D-02 BMatP= 2.84D-01 IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 Coeff-Com: -0.106D+00 0.846D-01-0.423D-02-0.148D-02 0.996D-01 0.375D+00 Coeff-Com: 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.152D+00 Coeff-En: 0.848D+00 Coeff: -0.845D-01 0.672D-01-0.336D-02-0.118D-02 0.791D-01 0.329D+00 Coeff: 0.614D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.77D-03 MaxDP=3.96D-02 DE=-6.16D-02 OVMax= 5.28D-02 Cycle 8 Pass 1 IDiag 1: E= -309.417412333817 Delta-E= -0.011262213431 Rises=F Damp=F DIIS: error= 7.31D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.417412333817 IErMin= 8 ErrMin= 7.31D-03 ErrMax= 7.31D-03 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 6.30D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.31D-02 Coeff-Com: -0.104D-01 0.267D-01-0.620D-02 0.113D-02 0.100D-01-0.864D-01 Coeff-Com: 0.132D+00 0.933D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.167D+00 0.833D+00 Coeff: -0.964D-02 0.248D-01-0.574D-02 0.105D-02 0.931D-02-0.801D-01 Coeff: 0.134D+00 0.926D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=8.55D-04 MaxDP=1.13D-02 DE=-1.13D-02 OVMax= 1.59D-02 Cycle 9 Pass 1 IDiag 1: E= -309.419680948821 Delta-E= -0.002268615004 Rises=F Damp=F DIIS: error= 3.17D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419680948821 IErMin= 9 ErrMin= 3.17D-03 ErrMax= 3.17D-03 EMaxC= 1.00D-01 BMatC= 9.75D-04 BMatP= 1.19D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 Coeff-Com: -0.925D-02 0.575D-02 0.158D-02 0.153D-03 0.964D-02-0.482D-02 Coeff-Com: -0.111D+00-0.183D+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 0.100D+01 Coeff: -0.895D-02 0.557D-02 0.153D-02 0.148D-03 0.934D-02-0.467D-02 Coeff: -0.107D+00-0.177D+00 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.47D-04 MaxDP=2.33D-03 DE=-2.27D-03 OVMax= 4.13D-03 Cycle 10 Pass 1 IDiag 1: E= -309.419852611140 Delta-E= -0.000171662319 Rises=F Damp=F DIIS: error= 7.17D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419852611140 IErMin=10 ErrMin= 7.17D-04 ErrMax= 7.17D-04 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 9.75D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.17D-03 Coeff-Com: -0.394D-03 0.555D-03-0.176D-04-0.566D-04 0.358D-02 0.227D-02 Coeff-Com: -0.157D-01-0.361D-01-0.841D-01 0.113D+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 0.100D+01 Coeff: -0.391D-03 0.551D-03-0.175D-04-0.561D-04 0.355D-02 0.225D-02 Coeff: -0.156D-01-0.358D-01-0.835D-01 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=6.61D-04 DE=-1.72D-04 OVMax= 1.22D-03 Cycle 11 Pass 1 IDiag 1: E= -309.419862224516 Delta-E= -0.000009613375 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419862224516 IErMin=11 ErrMin= 4.64D-05 ErrMax= 4.64D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 5.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-04-0.185D-04-0.256D-05 0.775D-05-0.403D-03 0.338D-03 Coeff-Com: 0.281D-02 0.155D-03-0.148D-01-0.115D+00 0.113D+01 Coeff: 0.797D-04-0.185D-04-0.256D-05 0.775D-05-0.403D-03 0.338D-03 Coeff: 0.281D-02 0.155D-03-0.148D-01-0.115D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=8.30D-05 DE=-9.61D-06 OVMax= 1.81D-04 Cycle 12 Pass 1 IDiag 1: E= -309.419862303701 Delta-E= -0.000000079186 Rises=F Damp=F DIIS: error= 8.14D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419862303701 IErMin=12 ErrMin= 8.14D-06 ErrMax= 8.14D-06 EMaxC= 1.00D-01 BMatC= 6.53D-09 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-04-0.409D-04 0.423D-05-0.279D-05-0.233D-04-0.168D-03 Coeff-Com: 0.719D-03 0.360D-02-0.864D-04-0.153D-03-0.346D+00 0.134D+01 Coeff: 0.202D-04-0.409D-04 0.423D-05-0.279D-05-0.233D-04-0.168D-03 Coeff: 0.719D-03 0.360D-02-0.864D-04-0.153D-03-0.346D+00 0.134D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.40D-05 DE=-7.92D-08 OVMax= 4.17D-05 Cycle 13 Pass 1 IDiag 1: E= -309.419862306978 Delta-E= -0.000000003276 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.419862306978 IErMin=13 ErrMin= 5.84D-06 ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 6.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-05-0.668D-05-0.812D-06 0.198D-06 0.124D-05 0.212D-06 Coeff-Com: -0.382D-03-0.770D-03 0.467D-02-0.383D-04-0.304D-01-0.168D+00 Coeff-Com: 0.120D+01 Coeff: 0.259D-05-0.668D-05-0.812D-06 0.198D-06 0.124D-05 0.212D-06 Coeff: -0.382D-03-0.770D-03 0.467D-02-0.383D-04-0.304D-01-0.168D+00 Coeff: 0.120D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=9.33D-06 DE=-3.28D-09 OVMax= 1.66D-05 Cycle 14 Pass 1 IDiag 1: E= -309.419862307823 Delta-E= -0.000000000845 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.419862307823 IErMin=14 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-05 0.563D-06 0.527D-06 0.453D-06-0.109D-04 0.352D-04 Coeff-Com: -0.567D-04-0.535D-03-0.482D-03 0.284D-03 0.526D-01-0.195D+00 Coeff-Com: -0.991D-01 0.124D+01 Coeff: -0.245D-05 0.563D-06 0.527D-06 0.453D-06-0.109D-04 0.352D-04 Coeff: -0.567D-04-0.535D-03-0.482D-03 0.284D-03 0.526D-01-0.195D+00 Coeff: -0.991D-01 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=4.41D-06 DE=-8.45D-10 OVMax= 6.95D-06 Cycle 15 Pass 1 IDiag 1: E= -309.419862307897 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.419862307897 IErMin=15 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 4.00D-12 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-06-0.512D-06-0.307D-07 0.304D-07-0.103D-05-0.351D-05 Coeff-Com: 0.474D-04 0.113D-03-0.545D-03 0.530D-04 0.171D-02 0.206D-01 Coeff-Com: -0.794D-01-0.115D+00 0.117D+01 Coeff: 0.370D-06-0.512D-06-0.307D-07 0.304D-07-0.103D-05-0.351D-05 Coeff: 0.474D-04 0.113D-03-0.545D-03 0.530D-04 0.171D-02 0.206D-01 Coeff: -0.794D-01-0.115D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.31D-08 MaxDP=1.10D-06 DE=-7.42D-11 OVMax= 1.31D-06 Cycle 16 Pass 1 IDiag 1: E= -309.419862307900 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.29D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.419862307900 IErMin=16 ErrMin= 9.29D-08 ErrMax= 9.29D-08 EMaxC= 1.00D-01 BMatC= 7.01D-13 BMatP= 4.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-06 0.169D-07-0.136D-07-0.844D-08 0.140D-06-0.915D-06 Coeff-Com: -0.314D-05 0.666D-05 0.143D-03-0.167D-03-0.224D-02 0.533D-02 Coeff-Com: 0.153D-01-0.368D-01-0.193D+00 0.121D+01 Coeff: 0.124D-06 0.169D-07-0.136D-07-0.844D-08 0.140D-06-0.915D-06 Coeff: -0.314D-05 0.666D-05 0.143D-03-0.167D-03-0.224D-02 0.533D-02 Coeff: 0.153D-01-0.368D-01-0.193D+00 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.73D-07 DE=-3.18D-12 OVMax= 4.22D-07 Cycle 17 Pass 1 IDiag 1: E= -309.419862307900 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.81D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -309.419862307900 IErMin=17 ErrMin= 6.81D-09 ErrMax= 6.81D-09 EMaxC= 1.00D-01 BMatC= 4.02D-15 BMatP= 7.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.71D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.78D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.124D-07 0.364D-08 0.213D-07 0.261D-06-0.111D-05-0.465D-05 Coeff-Com: -0.140D-05 0.341D-04 0.251D-03-0.152D-02 0.772D-03 0.979D-02 Coeff-Com: -0.221D-01-0.119D+00 0.113D+01 Coeff: -0.124D-07 0.364D-08 0.213D-07 0.261D-06-0.111D-05-0.465D-05 Coeff: -0.140D-05 0.341D-04 0.251D-03-0.152D-02 0.772D-03 0.979D-02 Coeff: -0.221D-01-0.119D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.59D-09 MaxDP=3.13D-08 DE= 5.68D-14 OVMax= 7.12D-08 SCF Done: E(UB+HF-LYP) = -309.419862308 A.U. after 17 cycles Convg = 0.2589D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402442588825D+02 PE=-9.048315412364D+02 EE= 2.757904218818D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Sun Apr 6 05:13:50 2008, MaxMem= 1468006400 cpu: 7.2 (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 2.77D-05 Largest core mixing into a valence orbital is 1.33D-05 Largest valence mixing into a core orbital is 2.99D-05 Largest core mixing into a valence orbital is 1.35D-05 Range of M.O.s used for correlation: 3 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 2 NFV= 0 NROrb= 38 NOA= 15 NOB= 14 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.96315313D-01 Leave Link 801 at Sun Apr 6 05:13:50 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l914.exe) UHF 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= 2044468. 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: 681 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: 1362 roots to seek: 681 dimension of matrix: 681 Iteration 1 Dimension 681 NMult 681 CISAX: IP= 4 NPass= 1 NMax= 681. CISAX will form 681 AO SS matrices at one time. NMat=681 NSing=681. CISAX: IP= 4 NPass= 1 NMax= 681. CISAX will form 681 AO SS matrices at one time. NMat=681 NSing=681. New state 3 was old state 5 New state 4 was old state 6 New state 5 was old state 7 New state 6 was old state 8 New state 7 was old state 9 New state 8 was old state 3 New state 9 was old state 4 New state 10 was old state 12 New state 12 was old state 16 New state 13 was old state 17 New state 14 was old state 13 New state 15 was old state 14 New state 16 was old state 15 New state 17 was old state 23 New state 18 was old state 22 New state 19 was old state 20 New state 20 was old state 10 New state 22 was old state 19 New state 23 was old state 18 New state 25 was old state 26 New state 26 was old state 29 New state 27 was old state 28 New state 28 was old state 27 New state 29 was old state 30 New state 30 was old state 29 New state 34 was old state 37 New state 35 was old state 36 New state 36 was old state 37 New state 37 was old state 38 New state 38 was old state 40 New state 40 was old state 35 New state 41 was old state 34 New state 42 was old state 43 New state 43 was old state 42 New state 44 was old state 43 New state 46 was old state 44 New state 47 was old state 41 New state 48 was old state 46 New state 49 was old state 47 New state 52 was old state 49 New state 53 was old state 48 New state 54 was old state 50 New state 55 was old state 52 New state 56 was old state 53 New state 57 was old state 55 New state 58 was old state 66 New state 59 was old state 54 New state 60 was old state 57 New state 61 was old state 58 New state 62 was old state 59 New state 63 was old state 60 New state 64 was old state 59 New state 65 was old state 89 New state 66 was old state 61 New state 67 was old state 62 New state 68 was old state 70 New state 69 was old state 63 New state 70 was old state 64 New state 71 was old state 95 New state 72 was old state 67 New state 73 was old state 78 New state 74 was old state 72 New state 75 was old state 96 New state 76 was old state 89 New state 77 was old state 71 New state 78 was old state 76 New state 79 was old state 73 New state 80 was old state 74 New state 81 was old state 75 New state 82 was old state 84 New state 83 was old state 79 New state 84 was old state 80 New state 85 was old state 82 New state 86 was old state 82 New state 87 was old state 81 New state 88 was old state 93 New state 89 was old state 87 New state 90 was old state 88 New state 91 was old state 90 New state 93 was old state 91 New state 94 was old state 91 New state 95 was old state 94 New state 96 was old state 93 New state 97 was old state 98 New state 98 was old state 97 New state 99 was old state 101 New state 102 was old state 99 New state 103 was old state 104 New state 104 was old state 105 New state 105 was old state 107 New state 107 was old state 108 New state 108 was old state 109 New state 109 was old state 110 New state 110 was old state 138 New state 113 was old state 111 New state 114 was old state 113 New state 115 was old state 124 New state 116 was old state 118 New state 117 was old state 114 New state 118 was old state 115 New state 119 was old state 127 New state 120 was old state 128 New state 121 was old state 126 New state 122 was old state 133 New state 123 was old state 116 New state 124 was old state 123 New state 125 was old state 132 New state 126 was old state 123 New state 127 was old state 122 New state 128 was old state 131 New state 129 was old state 130 New state 130 was old state 121 New state 131 was old state 137 New state 132 was old state 120 New state 133 was old state 125 New state 134 was old state 117 New state 135 was old state 129 New state 136 was old state 139 New state 137 was old state 136 New state 138 was old state 134 New state 139 was old state 135 New state 140 was old state 141 New state 141 was old state 143 New state 142 was old state 140 New state 143 was old state 145 New state 145 was old state 146 New state 146 was old state 147 New state 147 was old state 146 New state 153 was old state 154 New state 154 was old state 153 New state 155 was old state 157 New state 156 was old state 155 New state 157 was old state 158 New state 158 was old state 167 New state 159 was old state 160 New state 160 was old state 156 New state 162 was old state 159 New state 163 was old state 162 New state 164 was old state 168 New state 165 was old state 164 New state 166 was old state 169 New state 167 was old state 170 New state 168 was old state 165 New state 169 was old state 173 New state 170 was old state 174 New state 171 was old state 163 New state 172 was old state 165 New state 173 was old state 166 New state 174 was old state 176 New state 176 was old state 180 New state 177 was old state 178 New state 178 was old state 177 New state 180 was old state 171 New state 181 was old state 172 New state 186 was old state 188 New state 188 was old state 189 New state 189 was old state 190 New state 190 was old state 191 New state 191 was old state 186 New state 192 was old state 194 New state 193 was old state 192 New state 195 was old state 196 New state 196 was old state 193 New state 197 was old state 195 New state 203 was old state 204 New state 204 was old state 203 New state 206 was old state 207 New state 207 was old state 208 New state 208 was old state 210 New state 210 was old state 214 New state 211 was old state 206 New state 213 was old state 211 New state 214 was old state 218 New state 215 was old state 213 New state 217 was old state 224 New state 218 was old state 217 New state 221 was old state 222 New state 222 was old state 221 New state 224 was old state 225 New state 225 was old state 226 New state 226 was old state 215 New state 228 was old state 229 New state 229 was old state 228 New state 230 was old state 232 New state 231 was old state 236 New state 232 was old state 230 New state 233 was old state 231 New state 234 was old state 233 New state 235 was old state 248 New state 236 was old state 235 New state 237 was old state 256 New state 238 was old state 235 New state 239 was old state 244 New state 240 was old state 238 New state 241 was old state 239 New state 243 was old state 241 New state 244 was old state 240 New state 245 was old state 251 New state 246 was old state 245 New state 247 was old state 252 New state 248 was old state 244 New state 249 was old state 261 New state 250 was old state 255 New state 251 was old state 246 New state 252 was old state 247 New state 253 was old state 250 New state 254 was old state 249 New state 255 was old state 258 New state 256 was old state 257 New state 257 was old state 253 New state 258 was old state 254 New state 259 was old state 253 New state 261 was old state 263 New state 262 was old state 259 New state 263 was old state 265 New state 264 was old state 262 New state 265 was old state 269 New state 266 was old state 270 New state 267 was old state 266 New state 268 was old state 295 New state 269 was old state 237 New state 270 was old state 267 New state 271 was old state 268 New state 272 was old state 294 New state 273 was old state 291 New state 274 was old state 271 New state 275 was old state 271 New state 276 was old state 284 New state 277 was old state 289 New state 278 was old state 289 New state 279 was old state 273 New state 280 was old state 277 New state 281 was old state 310 New state 282 was old state 308 New state 283 was old state 290 New state 284 was old state 292 New state 285 was old state 302 New state 286 was old state 301 New state 287 was old state 298 New state 288 was old state 301 New state 289 was old state 281 New state 290 was old state 280 New state 291 was old state 275 New state 292 was old state 307 New state 293 was old state 294 New state 294 was old state 304 New state 295 was old state 278 New state 296 was old state 303 New state 297 was old state 283 New state 298 was old state 293 New state 299 was old state 313 New state 300 was old state 314 Excitation Energies [eV] at current iteration: Root 1 : 1.257724505565824 Root 2 : 1.981629760902115 Root 3 : 3.235754687022333 Root 4 : 3.418770696584474 Root 5 : 3.419073968200690 Root 6 : 3.540035119167130 Root 7 : 3.597940043262000 Root 8 : 3.722316508133186 Root 9 : 3.849709991494914 Root 10 : 4.173905201686600 Root 11 : 4.178801835974898 Root 12 : 4.434692730314223 Root 13 : 4.435611140008393 Root 14 : 4.469970643347736 Root 15 : 4.483609850140844 Root 16 : 4.524080800392708 Root 17 : 4.540925465925414 Root 18 : 4.548763100472458 Root 19 : 4.568782318135826 Root 20 : 4.621675374313681 Root 21 : 4.665245030570506 Root 22 : 4.704142255030108 Root 23 : 4.715201052589138 Root 24 : 4.798273824004991 Root 25 : 4.866745062165381 Root 26 : 5.101184861725021 Root 27 : 5.163113955666349 Root 28 : 5.166618464266296 Root 29 : 5.283696507079409 Root 30 : 5.794719384917958 Root 31 : 6.064645600222710 Root 32 : 6.287472213659473 Root 33 : 6.350732440984466 Root 34 : 6.559611609215623 Root 35 : 6.564013739628757 Root 36 : 6.564695881856799 Root 37 : 6.703297452147664 Root 38 : 6.756827042620133 Root 39 : 6.765800088357950 Root 40 : 6.768294058740104 Root 41 : 6.856910568688370 Root 42 : 6.934611032286099 Root 43 : 6.963422074931811 Root 44 : 6.983270764919921 Root 45 : 7.043061325799744 Root 46 : 7.043637461959034 Root 47 : 7.102993635311317 Root 48 : 7.105943178612712 Root 49 : 7.129589347412265 Root 50 : 7.156588831937624 Root 51 : 7.232152047858611 Root 52 : 7.278850619232886 Root 53 : 7.282490781267176 Root 54 : 7.293466193574902 Root 55 : 7.403089396113904 Root 56 : 7.489049664044672 Root 57 : 7.667990098909143 Root 58 : 7.703126530097783 Root 59 : 7.899980414655174 Root 60 : 7.947520726099675 Root 61 : 7.948968971874204 Root 62 : 8.038221972193242 Root 63 : 8.046429102487634 Root 64 : 8.066026750465859 Root 65 : 8.068251543922017 Root 66 : 8.114809219204565 Root 67 : 8.117014148321029 Root 68 : 8.143107057182002 Root 69 : 8.177093350109837 Root 70 : 8.201372369086943 Root 71 : 8.463453299697758 Root 72 : 8.508380998349935 Root 73 : 8.697921908078364 Root 74 : 8.815711164560362 Root 75 : 8.894601443106772 Root 76 : 8.962025813945283 Root 77 : 8.976703199154215 Root 78 : 9.136297418435689 Root 79 : 9.151869269653824 Root 80 : 9.218365143637639 Root 81 : 9.219968332066323 Root 82 : 9.310482732161502 Root 83 : 9.336425451032174 Root 84 : 9.342348987940332 Root 85 : 9.380452954845763 Root 86 : 9.398154207952071 Root 87 : 9.413071446359808 Root 88 : 9.436119319977673 Root 89 : 9.505709799687086 Root 90 : 9.512784608137657 Root 91 : 9.549467961623000 Root 92 : 9.570692370779600 Root 93 : 9.573959563757310 Root 94 : 9.577183730752584 Root 95 : 9.607317792031877 Root 96 : 9.662786014043778 Root 97 : 9.695408080970255 Root 98 : 9.725646337764195 Root 99 : 9.790037029514574 Root 100 : 9.811652844858610 Root 101 : 9.833539665687079 Root 102 : 9.960288390959853 Root 103 : 9.971252475206237 Root 104 : 9.975216767370522 Root 105 : 10.075494236372895 Root 106 : 10.075677644212229 Root 107 : 10.225105198204766 Root 108 : 10.256419327705979 Root 109 : 10.545018906714294 Root 110 : 10.571410733028507 Root 111 : 10.774714796236301 Root 112 : 10.811427240066351 Root 113 : 10.818864864692998 Root 114 : 11.060841777595462 Root 115 : 11.204421056016958 Root 116 : 11.334973036606927 Root 117 : 11.372017781717009 Root 118 : 11.415281504864502 Root 119 : 11.469526986256332 Root 120 : 11.470075573280473 Root 121 : 11.545369709028718 Root 122 : 11.570248582834775 Root 123 : 11.584433000108843 Root 124 : 11.641963439929150 Root 125 : 11.648270959515836 Root 126 : 11.673189730944483 Root 127 : 11.711038547229805 Root 128 : 11.729212433584776 Root 129 : 11.732205286913064 Root 130 : 11.817531675397271 Root 131 : 11.912768106837811 Root 132 : 11.929309033913457 Root 133 : 11.938506323250975 Root 134 : 11.982947214645126 Root 135 : 12.097953149072573 Root 136 : 12.171760499944392 Root 137 : 12.207870192224771 Root 138 : 12.418906978649986 Root 139 : 12.491932231677071 Root 140 : 12.627657703679372 Root 141 : 12.897385953083850 Root 142 : 12.991186095420398 Root 143 : 13.034410392197543 Root 144 : 13.069174119213573 Root 145 : 13.298398881619459 Root 146 : 13.337174438011479 Root 147 : 13.530879976096063 Root 148 : 13.542238583040195 Root 149 : 13.815301415863949 Root 150 : 13.981206681965954 Root 151 : 14.059106181114165 Root 152 : 14.081398241955856 Root 153 : 14.169804812225207 Root 154 : 14.226013764369450 Root 155 : 14.378949684051420 Root 156 : 14.413045668516300 Root 157 : 14.452354822588882 Root 158 : 14.583749541570191 Root 159 : 14.594017259312283 Root 160 : 14.596293388751166 Root 161 : 14.620789167462876 Root 162 : 14.645627000428393 Root 163 : 14.684449032710157 Root 164 : 14.839891760204608 Root 165 : 14.869892860627862 Root 166 : 14.883427526177956 Root 167 : 14.900249219523433 Root 168 : 14.931860517312922 Root 169 : 15.023650487865954 Root 170 : 15.039837693883849 Root 171 : 15.067439479422658 Root 172 : 15.069470128223607 Root 173 : 15.103925290391720 Root 174 : 15.122945245732035 Root 175 : 15.127115251555281 Root 176 : 15.270164893689197 Root 177 : 15.279892064523809 Root 178 : 15.293921968059994 Root 179 : 15.389698702150373 Root 180 : 15.393073294530666 Root 181 : 15.562756014904668 Root 182 : 15.652725721236424 Root 183 : 15.654852280803516 Root 184 : 15.680863490821421 Root 185 : 15.684579075680945 Root 186 : 15.776436017065686 Root 187 : 15.798312187093453 Root 188 : 15.814598949734529 Root 189 : 15.863089631023737 Root 190 : 15.910835175887829 Root 191 : 15.967755381655568 Root 192 : 16.137971243804024 Root 193 : 16.430713825930130 Root 194 : 16.732388395022639 Root 195 : 16.870029944931122 Root 196 : 16.960287573687108 Root 197 : 17.054146625265897 Root 198 : 17.210806724702302 Root 199 : 17.314186353468067 Root 200 : 17.659703058588789 Root 201 : 17.828687780238571 Root 202 : 18.014120854009512 Root 203 : 18.457264709772268 Root 204 : 18.469131653275277 Root 205 : 18.737271226280519 Root 206 : 18.920684272974533 Root 207 : 18.944883901719248 Root 208 : 19.138167875486307 Root 209 : 19.220274247036638 Root 210 : 19.231222074411043 Root 211 : 19.390185463291839 Root 212 : 19.521454043820643 Root 213 : 19.616858858860606 Root 214 : 19.657906347218926 Root 215 : 19.942017814947658 Root 216 : 19.969914852478837 Root 217 : 19.982255360031377 Root 218 : 19.984628070899163 Root 219 : 20.111952238448392 Root 220 : 20.126529397809996 Root 221 : 20.230714129752659 Root 222 : 20.230990081553252 Root 223 : 20.345965701449195 Root 224 : 20.368815310174050 Root 225 : 20.616958434897079 Root 226 : 20.890040756296624 Root 227 : 21.202758434265224 Root 228 : 21.865133648204768 Root 229 : 22.143368566834024 Root 230 : 22.328820234370788 Root 231 : 22.372275559566290 Root 232 : 22.408346324888079 Root 233 : 22.788353925337908 Root 234 : 22.851189691607768 Root 235 : 23.532676032933168 Root 236 : 23.680476498402733 Root 237 : 23.765584153115260 Root 238 : 23.825801905813222 Root 239 : 23.966831810595277 Root 240 : 24.001502831170356 Root 241 : 24.025102230376998 Root 242 : 24.104130627955584 Root 243 : 24.109509779034596 Root 244 : 24.118081093247692 Root 245 : 24.119090023763690 Root 246 : 24.239116796524016 Root 247 : 24.300325026985476 Root 248 : 24.301544950626365 Root 249 : 24.312842442240605 Root 250 : 24.340444478174160 Root 251 : 24.508106758439489 Root 252 : 24.584273697815206 Root 253 : 24.751457209531800 Root 254 : 24.806795048945446 Root 255 : 24.843218738208087 Root 256 : 24.901262169079715 Root 257 : 24.907515703310999 Root 258 : 24.913408572534745 Root 259 : 24.972945162108680 Root 260 : 25.016936037887927 Root 261 : 25.045964853177193 Root 262 : 25.055282746827103 Root 263 : 25.189386578723568 Root 264 : 25.211533465582971 Root 265 : 25.292655877620870 Root 266 : 25.424211027103336 Root 267 : 25.439394811485986 Root 268 : 25.465626517351012 Root 269 : 25.517003160833728 Root 270 : 25.519500329803346 Root 271 : 25.621958907479648 Root 272 : 25.649925800584676 Root 273 : 25.666195412328275 Root 274 : 25.729533551098704 Root 275 : 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48.411977023427994 Root 441 : 48.413319802841734 Root 442 : 50.582911265950735 Root 443 : 51.593330356895756 Root 444 : 51.780930075247625 Root 445 : 51.815989995945984 Root 446 : 51.846255654332147 Root 447 : 51.943362651776447 Root 448 : 51.947683519755579 Root 449 : 51.988365729637557 Root 450 : 51.990786708609889 Root 451 : 52.016951606904868 Root 452 : 52.020841353791994 Root 453 : 52.031596211439982 Root 454 : 52.047617750293909 Root 455 : 52.132009629553103 Root 456 : 52.311343004376553 Root 457 : 54.040538393179709 Root 458 : 54.078309104308083 Root 459 : 54.334014974597650 Root 460 : 54.409324925059821 Root 461 : 54.500766944718428 Root 462 : 54.857890470834690 Root 463 : 55.010214426951826 Root 464 : 55.128901389054064 Root 465 : 55.420717463165779 Root 466 : 55.995457316088519 Root 467 : 57.692072891287715 Root 468 : 58.116237324592639 Root 469 : 58.336722060846185 Root 470 : 59.513203748835480 Root 471 : 72.242685344737410 Root 472 : 72.282458899610134 Root 473 : 72.483994823021206 Root 474 : 72.545982336647327 Root 475 : 73.100171781329209 Root 476 : 73.191957052753438 Root 477 : 73.217094096100084 Root 478 : 73.266263727061585 Root 479 : 73.282315018483445 Root 480 : 73.397232952375830 Root 481 : 73.449387457971426 Root 482 : 73.491938599507463 Root 483 : 73.691422245534696 Root 484 : 73.828775709592449 Root 485 : 74.001975329085681 Root 486 : 74.023163924076599 Root 487 : 74.424155008593530 Root 488 : 75.299893298492378 Root 489 : 75.351859177470061 Root 490 : 75.373494783413165 Root 491 : 75.573504545296004 Root 492 : 75.612062989528226 Root 493 : 75.616985989993253 Root 494 : 75.669309456438612 Root 495 : 75.733325760159559 Root 496 : 75.733502647600588 Root 497 : 75.781212519855018 Root 498 : 75.790293007874112 Root 499 : 75.803555843763931 Root 500 : 75.835538400549751 Root 501 : 75.847556639018293 Root 502 : 75.868688269423714 Root 503 : 75.912412898177678 Root 504 : 76.013223300406310 Root 505 : 76.033348635125122 Root 506 : 76.041439932229821 Root 507 : 76.044753422808128 Root 508 : 76.052814453575522 Root 509 : 76.181305733926465 Root 510 : 76.336263421055079 Root 511 : 76.703606980306787 Root 512 : 76.749601227075459 Root 513 : 76.851261488024491 Root 514 : 76.897722362159328 Root 515 : 76.944986870910810 Root 516 : 77.160895623939950 Root 517 : 77.988667330718812 Root 518 : 78.031774113069986 Root 519 : 78.134536107223838 Root 520 : 78.141290943521540 Root 521 : 78.179621778962911 Root 522 : 78.223248594829627 Root 523 : 78.241226850497014 Root 524 : 78.342662470334773 Root 525 : 78.377449771167690 Root 526 : 78.397745081699483 Root 527 : 78.514388057061893 Root 528 : 78.590048466599399 Root 529 : 78.613981521582147 Root 530 : 78.616960023786888 Root 531 : 78.788394180825875 Root 532 : 78.890387722078529 Root 533 : 78.900069710797567 Root 534 : 79.238742466471066 Root 535 : 79.320612403895908 Root 536 : 79.751020375875626 Root 537 : 80.196299826555460 Root 538 : 80.231744301593139 Root 539 : 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93.214611256867471 Root 573 : 93.588985439869887 Root 574 : 93.612875620189897 Root 575 : 93.709074278425476 Root 576 : 93.755137425287145 Root 577 : 93.819524217636186 Root 578 : 93.950010421551255 Root 579 : 93.976779470096233 Root 580 : 94.005479946916324 Root 581 : 94.255572313335350 Root 582 : 94.312464121553347 Root 583 : 94.506833441267048 Root 584 : 94.540561945285901 Root 585 : 94.566938787693303 Root 586 : 94.612780083144116 Root 587 : 94.718989778316768 Root 588 : 94.754622593606243 Root 589 : 95.004901178003863 Root 590 : 95.127916675574156 Root 591 : 95.175859018550554 Root 592 : 95.214060385646349 Root 593 : 95.349321630180327 Root 594 : 95.369744218721593 Root 595 : 95.434452254587228 Root 596 : 95.589312439888161 Root 597 : 95.658100119058261 Root 598 : 95.688133204165112 Root 599 : 95.757544591384757 Root 600 : 95.981506917612037 Root 601 : 97.101099288484008 Root 602 : 97.102606442781763 Root 603 : 97.884805121172164 Root 604 : 98.061032020841211 Root 605 : 98.131822325192388 Root 606 : 98.218046561211921 Root 607 : 98.302780457790533 Root 608 : 98.356756833482947 Root 609 : 98.524468486173006 Root 610 : 98.602127770896232 Root 611 : 98.747361721119859 Root 612 : 99.232838066265870 Root 613 : 99.457185769233249 Root 614 : 99.900233343077971 Root 615 : 100.163987369855988 Root 616 : 100.454893627687596 Root 617 : 101.747421694102869 Root 618 : 101.920287136566245 Root 619 : 101.923224080759411 Root 620 : 102.781509451773260 Root 621 : 102.879805585045503 Root 622 : 104.400148554860806 Root 623 : 113.068299160864640 Root 624 : 113.922742370160833 Root 625 : 113.972236896185237 Root 626 : 114.252552633191925 Root 627 : 114.703837570767462 Root 628 : 116.062624222292072 Root 629 : 116.476509451838851 Root 630 : 116.519890170905313 Root 631 : 116.779741271585834 Root 632 : 117.420237988380052 Root 633 : 117.577083644467521 Root 634 : 118.714738211734371 Root 635 : 118.863901300174447 Root 636 : 118.876049625378712 Root 637 : 119.085943534525697 Root 638 : 119.281106858007888 Root 639 : 119.612122294740303 Root 640 : 120.693714927466573 Root 641 : 120.737352913454188 Root 642 : 120.801416860713161 Root 643 : 120.847853389577949 Root 644 : 120.919819757342850 Root 645 : 120.966982864316321 Root 646 : 121.096426702878418 Root 647 : 121.374439799015903 Root 648 : 124.361747816433990 Root 649 : 124.666285288025108 Root 650 : 125.118419144243802 Root 651 : 125.186691981512226 Root 652 : 129.455776983518462 Root 653 : 129.772482544622164 Root 654 : 133.465960188034302 Root 655 : 133.689490311339654 Root 656 : 134.307083501210911 Root 657 : 134.434026735257362 Root 658 : 134.719491504581384 Root 659 : 135.158367643096483 Root 660 : 135.347786495750739 Root 661 : 135.516343693644814 Root 662 : 135.874864663443987 Root 663 : 136.114745984647556 Root 664 : 136.793867597985468 Root 665 : 136.890444315745981 Root 666 : 138.714198665019012 Root 667 : 138.842018012279738 Root 668 : 139.605901546579958 Root 669 : 139.865983720688945 Root 670 : 142.447234499976332 Root 671 : 143.443377786472610 Root 672 : 144.340249808942218 Root 673 : 144.387405567700142 Root 674 : 144.547729037881680 Root 675 : 144.598590634553375 Root 676 : 144.639485959616849 Root 677 : 144.990271483939608 Root 678 : 161.412992275977643 Root 679 : 161.532117555059784 Root 680 : 185.073096816239939 Root 681 : 185.463462442329728 Convergence achieved for final wavefunctions. *********************************************************************** 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 -0.3077 -0.2450 -0.0575 0.0049 2 0.6771 -1.0459 0.8332 0.1091 3 0.2329 -0.2803 -0.0519 0.0107 4 -0.0257 -0.0154 0.1418 0.0018 5 0.0365 0.0299 0.0318 0.0003 6 0.2019 -0.1151 -0.5902 0.0349 7 -0.1347 -0.1068 -0.0242 0.0027 8 0.2663 -0.0989 -1.0031 0.0991 9 -0.7731 -0.6157 -0.1446 0.0941 10 0.0438 -0.0501 -0.0215 0.0005 11 0.1800 0.1433 0.0337 0.0055 12 -0.0494 -0.0434 -0.0057 0.0005 13 0.0242 -0.0360 0.0543 0.0005 14 -0.3079 -0.2452 -0.0575 0.0173 15 -0.0301 0.0447 -0.0426 0.0005 16 -0.1215 -0.0968 -0.0227 0.0027 17 -0.0799 0.1001 0.0204 0.0019 18 0.3420 0.2715 0.0637 0.0217 19 -0.0005 0.0029 -0.0062 0.0000 20 -0.2646 0.4546 -0.5207 0.0620 21 0.0794 0.0632 0.0149 0.0012 22 -0.0439 0.0318 0.1070 0.0017 23 -0.2272 -0.1804 -0.0421 0.0099 24 -0.0465 -0.0367 -0.0087 0.0004 25 0.2646 -0.2937 -0.1652 0.0219 26 -0.0802 0.0394 0.2615 0.0095 27 0.0843 0.0660 0.0137 0.0015 28 -0.0604 0.0466 0.1343 0.0030 29 0.0931 0.0741 0.0172 0.0019 30 -0.1799 0.3865 -0.6840 0.0922 31 -0.0819 0.2138 -0.4718 0.0409 32 -0.2213 -0.1762 -0.0414 0.0126 33 0.1617 -0.1593 -0.1861 0.0134 34 0.0740 -0.0979 0.0150 0.0025 35 -0.1078 -0.0829 -0.0173 0.0030 36 -0.0088 0.0188 0.0365 0.0003 37 -0.0838 -0.0667 -0.0157 0.0019 38 -0.0604 0.0857 -0.0429 0.0021 39 -0.0114 -0.0092 -0.0010 0.0000 40 0.2251 -0.2006 -0.3495 0.0353 41 -0.2707 0.3816 -0.1776 0.0421 42 -0.1352 -0.1080 -0.0256 0.0052 43 -0.0729 0.0526 0.1615 0.0058 44 0.2355 0.1874 0.0440 0.0158 45 -0.0911 -0.0913 -0.0305 0.0030 46 0.1286 -0.1131 -0.1292 0.0079 47 -0.3285 -0.2621 -0.0618 0.0314 48 0.0958 -0.1032 -0.0630 0.0041 49 0.0549 0.0441 0.0101 0.0009 50 -0.0301 0.1126 -0.3171 0.0200 51 -0.0071 -0.0058 -0.0009 0.0000 52 -0.1228 0.1026 0.2432 0.0151 53 -0.2576 -0.2026 -0.0463 0.0196 54 0.0792 -0.1690 0.2898 0.0212 55 -0.0776 -0.0621 -0.0145 0.0018 56 0.0598 -0.0861 0.0484 0.0024 57 0.0283 -0.0432 0.0324 0.0007 58 -0.0347 -0.0276 -0.0065 0.0004 59 0.0523 -0.0941 0.1212 0.0051 60 -0.0003 -0.0035 0.0035 0.0000 61 0.0278 -0.0560 0.0899 0.0023 62 0.0654 -0.1309 0.2067 0.0126 63 -0.0043 -0.0049 0.0006 0.0000 64 -0.1209 0.1988 -0.1919 0.0180 65 -0.1782 -0.1401 -0.0344 0.0104 66 -0.0883 -0.0697 -0.0193 0.0026 67 0.0011 0.0271 -0.1013 0.0022 68 0.1437 -0.3136 0.5670 0.0879 69 0.0550 -0.0770 0.0322 0.0020 70 -0.0550 -0.0433 -0.0103 0.0010 71 -0.2097 -0.1669 -0.0392 0.0152 72 0.3613 -0.4948 0.1745 0.0846 73 -0.0715 -0.0569 -0.0134 0.0018 74 0.2233 -0.3170 0.1555 0.0377 75 -0.1751 0.2287 -0.0373 0.0184 76 0.1432 0.1140 0.0268 0.0075 77 -0.0144 0.0170 0.0053 0.0001 78 -0.0222 -0.0175 -0.0041 0.0002 79 0.1300 -0.1714 0.0347 0.0106 80 -0.0098 -0.0057 -0.0003 0.0000 81 -0.0369 0.0374 0.0405 0.0010 82 -0.0384 -0.0306 -0.0073 0.0006 83 -0.0158 0.0084 0.0470 0.0006 84 0.0411 0.0327 0.0075 0.0006 85 0.0406 -0.0234 -0.1177 0.0037 86 -0.0407 0.0350 0.0688 0.0018 87 -0.0225 -0.0182 -0.0045 0.0002 88 0.1457 0.1160 0.0272 0.0082 89 -0.0193 0.0384 -0.0597 0.0013 90 0.0037 0.0024 0.0012 0.0000 91 -0.0089 0.0182 -0.0287 0.0003 92 0.0313 -0.0616 0.0942 0.0032 93 0.0697 0.0554 0.0134 0.0019 94 -0.0194 -0.0156 -0.0035 0.0001 95 -0.0053 -0.0631 0.2976 0.0218 96 -0.2435 -0.1947 -0.0454 0.0235 97 0.2347 -0.3170 0.0958 0.0391 98 -0.1476 -0.1156 -0.0281 0.0086 99 0.1723 -0.2718 0.2319 0.0377 100 -0.1551 -0.1210 -0.0295 0.0095 101 -0.3993 0.5606 -0.2493 0.1291 102 0.1078 -0.1135 -0.0992 0.0084 103 -0.0922 -0.0725 -0.0162 0.0034 104 0.0215 -0.0404 0.0575 0.0013 105 0.1627 0.0961 0.0224 0.0089 106 -0.1041 0.1626 0.0398 0.0096 107 0.1330 -0.1543 -0.0581 0.0112 108 -0.1848 -0.1467 -0.0345 0.0143 109 0.0042 -0.0256 0.0862 0.0021 110 0.0159 0.0127 0.0030 0.0001 111 0.1649 -0.1468 -0.2565 0.0302 112 -0.0793 -0.0629 -0.0151 0.0028 113 0.1479 -0.2510 0.2774 0.0429 114 -0.2210 -0.1760 -0.0413 0.0221 115 0.0041 -0.0101 0.0212 0.0002 116 0.2220 -0.3253 0.1976 0.0539 117 0.0562 0.0447 0.0105 0.0015 118 -0.0701 0.0662 0.0925 0.0050 119 -0.0127 -0.0020 0.0020 0.0000 120 -0.0360 0.0400 0.0309 0.0011 121 0.0999 -0.0255 -0.4256 0.0542 122 0.0798 -0.1060 0.0238 0.0052 123 0.1105 0.0877 0.0206 0.0058 124 -0.2285 0.2132 0.3176 0.0566 125 0.0852 0.0658 0.0141 0.0034 126 -0.1417 0.1681 0.0426 0.0143 127 0.0125 -0.0337 0.0767 0.0021 128 0.0276 0.0209 0.0045 0.0004 129 -0.0366 0.0390 0.0344 0.0012 130 -0.1824 0.1639 0.2778 0.0398 131 0.1777 0.1425 0.0337 0.0155 132 0.2511 -0.2687 -0.1942 0.0505 133 0.0975 0.0782 0.0185 0.0047 134 -0.0972 0.1420 -0.0856 0.0108 135 -0.0314 -0.0250 -0.0059 0.0005 136 0.3264 0.2599 0.0611 0.0530 137 0.1522 -0.2594 0.2905 0.0523 138 -0.0690 -0.0549 -0.0128 0.0024 139 -0.3217 -0.2562 -0.0603 0.0529 140 -0.0171 0.0730 -0.2175 0.0164 141 0.0564 0.0313 -0.4338 0.0608 142 -0.6085 -0.4846 -0.1138 0.1967 143 0.0347 -0.0737 0.1304 0.0076 144 -0.4632 0.4853 0.4105 0.1981 145 0.0475 -0.0380 -0.0919 0.0040 146 0.0452 0.0360 0.0084 0.0011 147 0.2802 -0.4226 0.3016 0.1154 148 0.0102 0.0076 0.0021 0.0001 149 -0.0226 0.0490 -0.0871 0.0036 150 0.0533 0.0424 0.0099 0.0016 151 0.0177 0.0151 -0.1583 0.0088 152 0.1235 0.0985 0.0233 0.0088 153 -0.0798 0.0781 0.0937 0.0074 154 -0.1022 0.1170 0.0481 0.0092 155 0.0637 -0.0596 -0.0870 0.0053 156 -0.0155 0.0017 0.0756 0.0021 157 0.0835 0.0666 0.0157 0.0041 158 0.0755 -0.0842 -0.0446 0.0053 159 0.0831 0.0649 0.0149 0.0041 160 -0.2517 0.2701 0.1973 0.0627 161 -0.1340 -0.1067 -0.0250 0.0107 162 0.0965 -0.0552 -0.2810 0.0328 163 0.0744 0.0591 0.0138 0.0033 164 0.1458 -0.1605 -0.0962 0.0205 165 -0.1734 -0.1379 -0.0324 0.0183 166 0.0012 0.0003 -0.0001 0.0000 167 0.0813 -0.0900 -0.0519 0.0064 168 -0.0259 0.0376 -0.0198 0.0009 169 -0.0706 -0.0558 -0.0129 0.0030 170 -0.0586 0.0616 0.0541 0.0037 171 0.2571 0.2047 0.0479 0.0407 172 0.0010 -0.0002 -0.0252 0.0002 173 -0.0278 0.0707 -0.1512 0.0106 174 0.0093 0.0081 0.0020 0.0001 175 0.0315 -0.0357 -0.0143 0.0009 176 0.0767 0.0612 0.0150 0.0037 177 -0.0141 -0.0034 0.0852 0.0028 178 -0.0559 -0.0445 -0.0106 0.0020 179 -0.2802 -0.2230 -0.0524 0.0494 180 0.0763 -0.0929 -0.0141 0.0055 181 0.2124 -0.3324 0.2795 0.0891 182 -0.0069 0.0124 -0.0234 0.0003 183 -0.0248 -0.0202 -0.0040 0.0004 184 -0.0174 -0.0138 -0.0036 0.0002 185 -0.0005 -0.0046 0.0197 0.0002 186 0.0025 -0.0015 -0.0063 0.0000 187 -0.0203 -0.0163 -0.0038 0.0003 188 0.0156 0.0122 0.0029 0.0002 189 0.1227 -0.1565 0.0109 0.0154 190 -0.0756 -0.0603 -0.0141 0.0037 191 -0.4693 0.6254 -0.1537 0.2484 192 0.1035 -0.1370 0.0299 0.0120 193 -0.3487 -0.2777 -0.0652 0.0817 194 0.3257 -0.4299 0.0886 0.1225 195 0.1089 -0.1883 0.2196 0.0395 196 -0.0583 0.0690 0.0180 0.0035 197 0.0962 -0.1013 -0.0827 0.0110 198 -0.0011 -0.0009 -0.0002 0.0000 199 -0.0068 -0.0054 -0.0013 0.0000 200 -0.0298 0.0408 -0.0142 0.0012 201 0.1084 -0.1534 0.0738 0.0178 202 -0.0014 0.0213 -0.0832 0.0033 203 -0.1258 -0.1000 -0.0232 0.0119 204 0.1470 -0.1054 -0.3376 0.0664 205 -0.0538 0.0504 0.0729 0.0049 206 -0.0291 -0.0232 -0.0054 0.0007 207 -0.2713 -0.2160 -0.0508 0.0570 208 -0.0168 0.0071 0.0596 0.0018 209 0.2059 0.1640 0.0385 0.0333 210 0.0137 -0.0102 -0.0280 0.0005 211 -0.1047 0.1226 0.0377 0.0130 212 -0.1133 0.0724 0.2973 0.0509 213 -0.0167 0.0314 -0.0447 0.0016 214 0.0884 0.0704 0.0166 0.0063 215 -0.0316 0.0750 -0.1502 0.0143 216 -0.0363 -0.0282 -0.0073 0.0011 217 0.0752 0.0601 0.0139 0.0046 218 -0.0507 0.0852 -0.0925 0.0090 219 -0.0673 -0.0543 -0.0126 0.0038 220 0.0722 -0.0899 -0.0009 0.0066 221 0.0383 0.0089 0.0062 0.0008 222 -0.0393 0.0632 -0.0031 0.0027 223 0.0938 -0.1093 -0.0389 0.0111 224 -0.0967 -0.0764 -0.0179 0.0077 225 0.0585 -0.0959 0.0958 0.0110 226 -0.0415 0.0292 0.0979 0.0062 227 0.0397 -0.0273 -0.0962 0.0060 228 0.0248 -0.0306 -0.0023 0.0008 229 -0.0732 -0.0583 -0.0137 0.0049 230 -0.0040 -0.0032 -0.0008 0.0000 231 -0.0300 0.0494 -0.0499 0.0032 232 0.0224 -0.0323 0.0178 0.0010 233 -0.0840 0.1023 0.0137 0.0099 234 -0.0050 -0.0040 -0.0009 0.0000 235 -0.0172 -0.0137 -0.0032 0.0003 236 0.0086 -0.0100 -0.0034 0.0001 237 0.0228 -0.0233 -0.0231 0.0009 238 -0.0404 0.0664 -0.0664 0.0061 239 -0.0142 0.0202 -0.0104 0.0004 240 -0.0061 -0.0049 -0.0011 0.0000 241 -0.0010 0.0009 0.0011 0.0000 242 -0.0112 -0.0089 -0.0021 0.0001 243 0.0656 0.0521 0.0123 0.0042 244 -0.0146 0.0225 -0.0028 0.0004 245 -0.0618 -0.0485 -0.0115 0.0037 246 0.0139 0.0110 0.0027 0.0002 247 -0.0825 -0.0657 -0.0158 0.0068 248 -0.0062 -0.0212 0.1215 0.0091 249 0.0456 -0.0329 -0.1038 0.0083 250 0.0184 -0.0190 -0.0173 0.0006 251 0.0231 -0.0258 -0.0137 0.0008 252 0.0704 -0.1235 0.1493 0.0256 253 0.0053 -0.0071 0.0019 0.0000 254 0.0040 0.0031 0.0008 0.0000 255 -0.0169 0.0259 -0.0196 0.0008 256 -0.0040 -0.0031 -0.0007 0.0000 257 0.0197 -0.0178 -0.0280 0.0009 258 -0.0151 -0.0123 -0.0032 0.0002 259 0.0128 -0.0132 -0.0119 0.0003 260 0.0140 0.0115 0.0027 0.0002 261 0.0087 0.0067 0.0016 0.0001 262 -0.0779 0.0930 0.0205 0.0093 263 0.0008 0.0006 0.0001 0.0000 264 0.0581 0.0463 0.0109 0.0035 265 -0.0015 0.0035 -0.0065 0.0000 266 0.0121 0.0097 0.0023 0.0002 267 -0.0129 -0.0103 -0.0024 0.0002 268 0.0114 -0.0183 0.0168 0.0005 269 -0.1219 0.1609 -0.0333 0.0262 270 -0.1045 0.1435 -0.0520 0.0214 271 0.0294 0.0235 0.0055 0.0009 272 0.0127 0.0100 0.0023 0.0002 273 0.0113 -0.0118 -0.0103 0.0002 274 -0.0266 0.0286 0.0206 0.0012 275 -0.0182 0.0203 0.0111 0.0005 276 -0.0180 0.0221 0.0022 0.0005 277 0.0068 0.0054 0.0013 0.0000 278 0.0072 0.0056 0.0012 0.0001 279 0.0239 -0.0202 -0.0419 0.0017 280 -0.0152 0.0146 0.0196 0.0005 281 0.0010 0.0007 0.0001 0.0000 282 0.0232 -0.0279 -0.0052 0.0009 283 -0.0049 0.0053 0.0033 0.0000 284 0.0020 0.0016 0.0004 0.0000 285 0.0028 0.0021 0.0006 0.0000 286 0.0051 -0.0080 0.0067 0.0001 287 0.0001 0.0001 0.0000 0.0000 288 -0.0078 0.0121 -0.0100 0.0002 289 0.0068 0.0055 0.0013 0.0001 290 0.0025 0.0058 -0.0381 0.0010 291 0.0000 -0.0002 0.0005 0.0000 292 -0.0016 -0.0013 -0.0003 0.0000 293 -0.0080 -0.0063 -0.0015 0.0001 294 0.0120 -0.0220 0.0294 0.0010 295 0.0075 -0.0156 0.0261 0.0006 296 -0.0033 -0.0027 -0.0006 0.0000 297 -0.0026 0.0051 -0.0077 0.0001 298 0.0068 0.0055 0.0013 0.0001 299 -0.0078 -0.0062 -0.0013 0.0001 300 -0.0011 -0.0150 0.0700 0.0034 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0061 0.0049 0.0011 0.0009 2 -0.0365 0.0603 -0.0612 0.0798 3 -0.0188 0.0224 0.0054 0.0050 4 -0.0022 0.0046 -0.0099 0.0007 5 0.0010 0.0019 -0.0014 0.0000 6 -0.0193 0.0099 0.0607 0.0213 7 0.0094 0.0074 0.0016 0.0007 8 -0.0375 0.0195 0.1179 0.0765 9 0.0988 0.0787 0.0185 0.0769 10 -0.0091 0.0062 0.0223 0.0027 11 -0.0225 -0.0179 -0.0042 0.0037 12 0.0132 0.0105 0.0016 0.0012 13 0.0007 -0.0001 -0.0118 0.0006 14 0.0458 0.0365 0.0085 0.0142 15 0.0011 -0.0034 0.0105 0.0005 16 0.0261 0.0208 0.0049 0.0046 17 0.0265 -0.0293 -0.0214 0.0081 18 -0.0766 -0.0607 -0.0142 0.0389 19 0.0054 -0.0064 -0.0022 0.0003 20 0.0381 -0.0669 0.0810 0.0491 21 -0.0114 -0.0091 -0.0021 0.0008 22 0.0309 -0.0289 -0.0446 0.0145 23 0.0787 0.0625 0.0145 0.0397 24 0.0196 0.0156 0.0037 0.0024 25 -0.0543 0.0560 0.0526 0.0330 26 0.0226 -0.0123 -0.0689 0.0193 27 -0.0392 -0.0306 -0.0066 0.0088 28 0.0302 -0.0272 -0.0501 0.0146 29 -0.0456 -0.0363 -0.0085 0.0119 30 0.0493 -0.0983 0.1548 0.1129 31 0.0221 -0.0497 0.0936 0.0350 32 0.0371 0.0295 0.0069 0.0066 33 -0.0427 0.0429 0.0454 0.0163 34 -0.0151 0.0249 -0.0224 0.0037 35 0.0584 0.0433 0.0079 0.0148 36 0.0199 -0.0245 -0.0392 0.0070 37 0.0138 0.0110 0.0026 0.0009 38 0.0259 -0.0399 0.0319 0.0088 39 0.0036 0.0031 0.0003 0.0001 40 -0.0618 0.0606 0.0729 0.0343 41 0.0735 -0.1066 0.0610 0.0542 42 0.0087 0.0071 0.0018 0.0003 43 0.0361 -0.0295 -0.0662 0.0171 44 -0.0663 -0.0528 -0.0124 0.0191 45 0.0493 0.0477 0.0146 0.0127 46 -0.0576 0.0507 0.0503 0.0217 47 0.0962 0.0768 0.0182 0.0395 48 -0.0337 0.0304 0.0479 0.0111 49 -0.0089 -0.0072 -0.0017 0.0003 50 0.0213 -0.0499 0.0978 0.0317 51 0.0006 0.0005 0.0000 0.0000 52 0.0588 -0.0515 -0.1051 0.0428 53 0.1082 0.0850 0.0193 0.0481 54 -0.0224 0.0447 -0.0680 0.0177 55 0.0338 0.0270 0.0064 0.0047 56 0.0007 -0.0057 0.0201 0.0011 57 -0.0062 0.0094 -0.0070 0.0004 58 0.0202 0.0161 0.0038 0.0016 59 -0.0207 0.0392 -0.0558 0.0117 60 0.0003 0.0012 -0.0010 0.0000 61 -0.0082 0.0168 -0.0278 0.0026 62 -0.0171 0.0350 -0.0574 0.0109 63 -0.0001 0.0003 -0.0004 0.0000 64 0.0334 -0.0538 0.0475 0.0141 65 0.0593 0.0467 0.0113 0.0131 66 0.0313 0.0250 0.0066 0.0037 67 -0.0045 -0.0023 0.0263 0.0016 68 -0.0466 0.0935 -0.1487 0.0735 69 -0.0227 0.0298 -0.0050 0.0032 70 0.0218 0.0172 0.0041 0.0017 71 0.0471 0.0375 0.0088 0.0079 72 -0.1004 0.1307 -0.0196 0.0588 73 0.0122 0.0097 0.0023 0.0005 74 -0.0618 0.0892 -0.0494 0.0292 75 0.0394 -0.0514 0.0082 0.0087 76 -0.0213 -0.0170 -0.0040 0.0015 77 0.0019 -0.0029 0.0022 0.0000 78 0.0116 0.0092 0.0022 0.0004 79 -0.0501 0.0634 -0.0019 0.0129 80 0.0108 0.0076 0.0012 0.0003 81 0.0179 -0.0177 -0.0232 0.0023 82 0.0004 0.0003 0.0001 0.0000 83 0.0109 -0.0077 -0.0249 0.0015 84 -0.0212 -0.0169 -0.0039 0.0015 85 -0.0255 0.0165 0.0667 0.0104 86 0.0275 -0.0257 -0.0380 0.0055 87 0.0099 0.0081 0.0020 0.0003 88 -0.0620 -0.0494 -0.0116 0.0123 89 0.0100 -0.0197 0.0304 0.0027 90 0.0031 0.0027 0.0003 0.0000 91 0.0167 -0.0272 0.0260 0.0032 92 -0.0042 0.0189 -0.0577 0.0070 93 -0.0369 -0.0293 -0.0071 0.0043 94 0.0171 0.0137 0.0031 0.0009 95 0.0310 -0.0022 -0.1568 0.0483 96 0.1213 0.0969 0.0227 0.0462 97 -0.0788 0.1015 -0.0111 0.0311 98 0.0762 0.0600 0.0145 0.0179 99 -0.0624 0.1059 -0.1149 0.0524 100 0.0815 0.0639 0.0155 0.0203 101 0.1645 -0.2313 0.1042 0.1686 102 -0.0583 0.0704 0.0152 0.0156 103 0.0505 0.0396 0.0093 0.0077 104 -0.0048 0.0039 0.0090 0.0002 105 -0.0886 -0.0549 -0.0090 0.0197 106 0.0505 -0.0752 -0.0461 0.0186 107 -0.0685 0.0718 0.0626 0.0244 108 0.1025 0.0814 0.0191 0.0310 109 -0.0004 0.0089 -0.0357 0.0023 110 -0.0091 -0.0072 -0.0017 0.0002 111 -0.0669 0.0611 0.0976 0.0299 112 0.0283 0.0224 0.0054 0.0022 113 -0.0555 0.0960 -0.1115 0.0415 114 0.0798 0.0636 0.0149 0.0175 115 0.0000 0.0020 -0.0088 0.0001 116 -0.0675 0.0906 -0.0246 0.0214 117 -0.0285 -0.0227 -0.0053 0.0022 118 0.0201 -0.0211 -0.0174 0.0018 119 0.0036 0.0001 -0.0012 0.0000 120 0.0129 -0.0136 -0.0135 0.0008 121 -0.0377 -0.0036 0.2165 0.0759 122 -0.0251 0.0382 -0.0280 0.0045 123 -0.0489 -0.0388 -0.0091 0.0062 124 0.0900 -0.0853 -0.1206 0.0466 125 -0.0581 -0.0455 -0.0102 0.0086 126 0.0407 -0.0556 0.0190 0.0079 127 -0.0067 0.0149 -0.0278 0.0016 128 -0.0173 -0.0133 -0.0029 0.0007 129 0.0184 -0.0196 -0.0180 0.0016 130 0.0784 -0.0684 -0.1279 0.0417 131 -0.1372 -0.1097 -0.0260 0.0480 132 -0.1133 0.1116 0.1275 0.0632 133 -0.0414 -0.0332 -0.0079 0.0044 134 0.0585 -0.0822 0.0379 0.0176 135 0.0060 0.0048 0.0011 0.0001 136 -0.1277 -0.1016 -0.0239 0.0405 137 -0.0046 0.0326 -0.1141 0.0209 138 0.0420 0.0334 0.0078 0.0043 139 0.1780 0.1418 0.0334 0.0768 140 -0.0084 -0.0128 0.0983 0.0142 141 -0.0455 0.0056 0.2191 0.0705 142 0.3158 0.2515 0.0591 0.2324 143 -0.0144 0.0305 -0.0542 0.0057 144 0.1948 -0.1977 -0.2001 0.1625 145 -0.0288 0.0217 0.0613 0.0069 146 -0.0316 -0.0252 -0.0059 0.0023 147 -0.0991 0.1603 -0.1525 0.0788 148 -0.0150 -0.0117 -0.0029 0.0005 149 0.0087 -0.0224 0.0488 0.0039 150 -0.0254 -0.0202 -0.0047 0.0014 151 -0.0109 -0.0062 0.0844 0.0094 152 -0.0597 -0.0476 -0.0113 0.0077 153 0.0365 -0.0348 -0.0471 0.0061 154 0.0411 -0.0459 -0.0242 0.0056 155 -0.0277 0.0247 0.0429 0.0041 156 0.0096 -0.0031 -0.0378 0.0019 157 -0.0357 -0.0285 -0.0067 0.0027 158 -0.0211 0.0206 0.0251 0.0019 159 -0.0325 -0.0254 -0.0058 0.0022 160 0.1017 -0.1040 -0.1017 0.0391 161 0.0728 0.0580 0.0136 0.0110 162 -0.0461 0.0249 0.1405 0.0279 163 -0.0409 -0.0325 -0.0076 0.0034 164 -0.0358 0.0327 0.0525 0.0063 165 0.0983 0.0783 0.0184 0.0197 166 -0.0058 -0.0044 -0.0009 0.0001 167 -0.0245 0.0233 0.0321 0.0027 168 0.0118 -0.0192 0.0175 0.0010 169 0.0253 0.0200 0.0046 0.0013 170 0.0239 -0.0227 -0.0328 0.0026 171 -0.1299 -0.1032 -0.0239 0.0338 172 -0.0141 0.0103 0.0421 0.0025 173 0.0054 -0.0304 0.1003 0.0132 174 0.0016 0.0009 0.0001 0.0000 175 -0.0157 0.0164 0.0136 0.0008 176 -0.0514 -0.0411 -0.0100 0.0053 177 0.0170 -0.0093 -0.0483 0.0032 178 0.0191 0.0153 0.0037 0.0007 179 0.1203 0.0957 0.0225 0.0285 180 -0.0356 0.0436 0.0054 0.0038 181 -0.1411 0.2089 -0.1346 0.0952 182 0.0084 -0.0126 0.0119 0.0004 183 0.0101 0.0086 0.0016 0.0002 184 0.0065 0.0050 0.0014 0.0001 185 -0.0051 0.0088 -0.0098 0.0002 186 0.0022 -0.0037 0.0039 0.0000 187 0.0086 0.0069 0.0016 0.0001 188 -0.0068 -0.0054 -0.0013 0.0001 189 -0.0459 0.0565 0.0045 0.0061 190 0.0394 0.0314 0.0074 0.0030 191 0.2532 -0.3389 0.0893 0.2124 192 -0.0656 0.0867 -0.0186 0.0137 193 0.1880 0.1498 0.0352 0.0652 194 -0.1949 0.2462 -0.0065 0.1069 195 -0.0273 0.0607 -0.1126 0.0184 196 0.0355 -0.0430 -0.0065 0.0034 197 -0.0620 0.0727 0.0220 0.0102 198 -0.0041 -0.0032 -0.0008 0.0000 199 0.0253 0.0201 0.0047 0.0011 200 0.0193 -0.0262 0.0083 0.0012 201 -0.0650 0.0887 -0.0306 0.0133 202 -0.0121 0.0063 0.0379 0.0016 203 0.0778 0.0618 0.0144 0.0099 204 -0.1298 0.1222 0.1739 0.0609 205 0.0427 -0.0450 -0.0364 0.0050 206 0.0137 0.0109 0.0026 0.0003 207 0.1700 0.1353 0.0318 0.0462 208 0.0147 -0.0108 -0.0327 0.0013 209 -0.1414 -0.1126 -0.0265 0.0315 210 -0.0111 0.0101 0.0153 0.0004 211 0.0296 -0.0303 -0.0290 0.0025 212 0.0851 -0.0659 -0.1743 0.0390 213 0.0080 -0.0136 0.0151 0.0004 214 -0.0543 -0.0433 -0.0102 0.0045 215 0.0095 -0.0260 0.0597 0.0039 216 0.0232 0.0182 0.0045 0.0008 217 -0.0481 -0.0384 -0.0089 0.0035 218 0.0218 -0.0346 0.0309 0.0024 219 0.0410 0.0330 0.0077 0.0026 220 -0.0369 0.0428 0.0138 0.0031 221 -0.0235 -0.0083 -0.0017 0.0006 222 0.0190 -0.0305 -0.0084 0.0012 223 -0.0499 0.0543 0.0374 0.0061 224 0.0601 0.0476 0.0111 0.0053 225 -0.0369 0.0559 -0.0410 0.0054 226 0.0000 0.0228 -0.0971 0.0086 227 -0.0243 0.0221 0.0359 0.0020 228 -0.0229 0.0295 -0.0032 0.0012 229 0.0330 0.0263 0.0062 0.0015 230 -0.0039 -0.0031 -0.0007 0.0000 231 0.0268 -0.0511 0.0745 0.0072 232 -0.0171 0.0362 -0.0627 0.0045 233 0.0876 -0.1101 0.0004 0.0158 234 0.0566 0.0451 0.0106 0.0043 235 0.0161 0.0128 0.0030 0.0003 236 -0.0092 0.0114 0.0007 0.0002 237 -0.0263 0.0304 0.0112 0.0013 238 0.0240 -0.0396 0.0403 0.0029 239 0.0068 -0.0103 0.0076 0.0002 240 0.0019 0.0016 0.0004 0.0000 241 0.0005 -0.0004 -0.0009 0.0000 242 -0.0016 -0.0013 -0.0003 0.0000 243 -0.0642 -0.0510 -0.0120 0.0052 244 0.0074 -0.0130 0.0010 0.0002 245 0.0606 0.0479 0.0113 0.0046 246 -0.0277 -0.0220 -0.0052 0.0010 247 0.0315 0.0252 0.0062 0.0012 248 0.0338 -0.0211 -0.0898 0.0072 249 -0.0349 0.0279 0.0680 0.0049 250 0.0171 -0.0206 -0.0041 0.0005 251 -0.0106 0.0124 0.0038 0.0002 252 -0.0499 0.0833 -0.0880 0.0127 253 -0.0057 0.0074 -0.0010 0.0001 254 -0.0030 -0.0024 -0.0006 0.0000 255 0.0069 -0.0117 0.0129 0.0003 256 0.0022 0.0017 0.0004 0.0000 257 -0.0143 0.0147 0.0128 0.0004 258 0.0093 0.0077 0.0019 0.0001 259 -0.0101 0.0111 0.0067 0.0002 260 -0.0111 -0.0091 -0.0021 0.0002 261 -0.0029 -0.0021 -0.0005 0.0000 262 0.0499 -0.0595 -0.0132 0.0045 263 -0.0026 -0.0020 -0.0005 0.0000 264 -0.0402 -0.0320 -0.0075 0.0019 265 0.0008 -0.0016 0.0024 0.0000 266 -0.0031 -0.0024 -0.0006 0.0000 267 0.0061 0.0049 0.0011 0.0000 268 -0.0034 0.0063 -0.0088 0.0001 269 0.0885 -0.1195 0.0354 0.0166 270 0.0711 -0.0982 0.0378 0.0115 271 -0.0066 -0.0053 -0.0013 0.0001 272 -0.0034 -0.0027 -0.0006 0.0000 273 -0.0118 0.0138 0.0045 0.0002 274 0.0293 -0.0348 -0.0084 0.0015 275 0.0220 -0.0262 -0.0058 0.0008 276 0.0152 -0.0196 0.0023 0.0004 277 -0.0030 -0.0024 -0.0006 0.0000 278 -0.0008 -0.0005 -0.0001 0.0000 279 -0.0341 0.0391 0.0161 0.0021 280 0.0264 -0.0310 -0.0091 0.0012 281 0.0007 0.0007 0.0002 0.0000 282 -0.0272 0.0338 0.0012 0.0013 283 -0.0019 0.0033 -0.0035 0.0000 284 -0.0017 -0.0013 -0.0003 0.0000 285 -0.0031 -0.0024 -0.0006 0.0000 286 -0.0045 0.0077 -0.0086 0.0001 287 0.0002 0.0001 0.0000 0.0000 288 0.0053 -0.0077 0.0048 0.0001 289 -0.0051 -0.0041 -0.0010 0.0000 290 -0.0035 0.0033 0.0050 0.0000 291 -0.0009 0.0015 -0.0018 0.0000 292 -0.0005 -0.0004 -0.0001 0.0000 293 0.0045 0.0036 0.0009 0.0000 294 -0.0035 0.0109 -0.0278 0.0006 295 -0.0029 0.0069 -0.0137 0.0002 296 0.0029 0.0024 0.0005 0.0000 297 0.0098 -0.0143 0.0085 0.0003 298 0.0010 0.0008 0.0002 0.0000 299 0.0020 0.0016 0.0003 0.0000 300 0.0077 0.0005 -0.0434 0.0013 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.5018 -0.6083 -0.0931 2 0.1800 -0.0244 -0.1315 3 0.2303 0.1981 -0.0183 4 -0.1051 -0.1235 -0.0419 5 -0.0602 0.0212 0.0394 6 0.4067 0.4900 0.0488 7 0.0609 -0.0539 -0.1023 8 0.5158 0.7339 0.0431 9 0.2537 -0.1548 -0.6976 10 -0.0611 0.0123 -0.0284 11 -0.0910 0.0713 0.1828 12 0.0244 -0.0139 -0.0981 13 -0.0279 -0.0519 0.0001 14 -0.0632 0.1399 -0.2581 15 0.0228 0.0476 0.0127 16 0.0396 -0.0036 -0.1972 17 0.0134 -0.0495 0.0835 18 0.1043 -0.1968 0.2812 19 -0.0313 -0.0310 0.0121 20 -0.0038 0.2190 0.1827 21 -0.0400 0.0121 0.1623 22 -0.0659 -0.1746 0.0674 23 0.0064 0.0649 -0.3143 24 -0.0428 0.0430 0.0459 25 0.0974 0.2219 -0.1351 26 -0.0575 -0.2346 0.0230 27 -0.0426 0.0157 0.1780 28 -0.0893 -0.2076 0.0591 29 0.0687 -0.1036 0.0753 30 0.2071 0.5891 0.3081 31 0.2486 0.4544 0.1827 32 0.0204 0.0232 -0.2073 33 0.1441 0.2392 -0.0906 34 -0.1436 -0.1767 -0.0964 35 0.0889 -0.0559 -0.2987 36 -0.0729 -0.1546 0.0679 37 0.0263 -0.0165 -0.0706 38 -0.0321 0.0625 0.1040 39 -0.0457 0.0407 0.0661 40 0.1578 0.3257 -0.1362 41 -0.0886 0.0965 0.2755 42 0.0263 -0.0385 0.0269 43 -0.1611 -0.3100 0.0508 44 -0.1126 0.0770 0.2749 45 0.1512 -0.0600 -0.2977 46 0.2649 0.3677 -0.0725 47 0.1309 -0.0709 -0.3948 48 0.0382 0.1624 -0.0753 49 -0.0781 0.0623 0.1546 50 0.1426 0.3818 0.1635 51 0.0139 -0.0044 -0.0595 52 -0.3683 -0.5778 0.0759 53 0.2073 -0.1363 -0.5648 54 -0.1491 -0.3059 -0.1513 55 0.0903 -0.0587 -0.2309 56 0.0027 0.0575 0.0166 57 -0.0237 -0.0379 -0.0302 58 0.0376 -0.0101 -0.1583 59 -0.2661 -0.3649 -0.1570 60 0.0136 -0.0281 -0.0168 61 -0.1289 -0.1775 -0.0695 62 -0.2056 -0.3215 -0.1347 63 -0.0297 0.0372 -0.0166 64 0.0042 0.1339 0.1512 65 0.1102 0.0220 -0.6788 66 0.1268 -0.0548 -0.3739 67 0.2487 0.2746 0.0613 68 -0.6194 -0.9008 -0.3720 69 0.1469 0.1025 -0.0551 70 0.1193 -0.0960 -0.2349 71 0.1575 -0.0074 -0.8104 72 -0.2475 -0.2508 -0.4046 73 0.0620 -0.0148 -0.2688 74 0.2306 0.0482 -0.2013 75 -0.3618 -0.2657 0.0733 76 -0.1898 0.0415 0.8379 77 0.0526 0.0481 0.0183 78 0.0472 -0.0216 -0.1616 79 0.1264 0.0954 -0.1502 80 0.0030 -0.0075 -0.0148 81 -0.0844 -0.1304 0.0326 82 0.0253 -0.0075 -0.1018 83 -0.0756 -0.1287 0.0064 84 -0.0451 0.0201 0.1581 85 0.1868 0.3314 -0.0104 86 -0.1222 -0.2013 0.0475 87 0.0243 -0.0083 -0.0892 88 -0.1420 0.0678 0.4721 89 0.0814 0.1484 0.0700 90 -0.0189 0.0106 0.0444 91 0.0512 0.1121 0.0843 92 -0.0932 -0.2324 -0.0694 93 -0.0480 0.0249 0.1426 94 0.0066 -0.0141 0.0222 95 -0.3248 -0.6882 -0.0546 96 0.2812 -0.1419 -0.8955 97 0.3589 0.2555 -0.2108 98 0.1801 -0.0967 -0.5533 99 0.0009 -0.3149 -0.2912 100 0.1891 -0.1040 -0.5719 101 -0.3789 -0.0157 0.5640 102 0.1766 0.1805 -0.1621 103 0.1383 -0.0860 -0.3800 104 0.1180 0.1189 0.0118 105 -0.1499 0.1653 0.5481 106 -0.3597 -0.3711 0.1961 107 0.4788 0.5519 -0.1085 108 0.2766 -0.1698 -0.7631 109 -0.0951 -0.1735 -0.0422 110 -0.0097 0.0033 0.0379 111 -0.1611 0.1391 -0.1977 112 -0.0562 0.0477 0.0995 113 -0.1340 -0.4122 -0.2880 114 -0.1328 0.1230 0.1861 115 0.0364 0.0049 0.0012 116 0.0573 -0.0219 -0.2375 117 -0.0003 -0.0242 0.1047 118 -0.0797 -0.1110 0.0430 119 -0.0013 -0.0103 -0.0044 120 -0.0404 -0.0683 0.0303 121 0.2900 0.8242 0.0641 122 -0.2243 -0.2551 -0.1466 123 0.0448 -0.0757 0.0802 124 0.1783 -0.1877 0.2679 125 -0.0828 0.0356 0.2878 126 0.1547 0.1753 0.1816 127 0.0053 -0.0720 -0.0398 128 -0.0544 0.0413 0.1315 129 -0.1087 -0.1342 0.0353 130 0.0654 -0.2984 0.1998 131 -0.3022 0.1815 0.8407 132 -0.0611 0.3015 -0.3162 133 0.0551 -0.0603 -0.0386 134 -0.1966 -0.0530 0.1881 135 0.0487 -0.0242 -0.1572 136 0.0451 -0.1208 0.2727 137 -0.4482 -0.6696 -0.1733 138 -0.0328 0.0516 -0.0444 139 -0.1325 0.2172 -0.2157 140 0.0418 0.3026 0.0428 141 -0.0719 0.5432 -0.0289 142 -0.1198 0.2719 -0.5173 143 0.0100 -0.1406 -0.0818 144 0.3993 -0.2303 0.6165 145 -0.0414 0.1351 -0.0671 146 -0.0041 -0.0169 0.0943 147 -0.1052 -0.5018 -0.4591 148 -0.0184 0.0014 0.0898 149 -0.0218 0.1162 0.0573 150 0.0090 -0.0291 0.0759 151 -0.0668 0.1781 0.0046 152 0.0278 -0.0718 0.1565 153 0.0163 -0.1161 0.0983 154 0.0435 -0.0316 0.1339 155 0.0267 0.1389 -0.0627 156 -0.0190 -0.1188 0.0050 157 0.0368 -0.0555 0.0394 158 -0.0566 0.0238 -0.0670 159 0.0314 -0.0517 0.0516 160 0.1109 -0.1905 0.3056 161 -0.0569 0.0926 -0.0901 162 -0.2092 0.2186 -0.1073 163 0.0309 -0.0532 0.0614 164 -0.1474 0.0266 -0.1172 165 -0.0740 0.1231 -0.1276 166 -0.0425 0.0346 0.0792 167 -0.0366 0.0590 -0.0706 168 0.0058 0.0525 0.0534 169 -0.1376 0.1231 0.2096 170 -0.0200 -0.1065 0.0573 171 0.0830 -0.1194 0.0671 172 -0.0239 0.0973 -0.0306 173 -0.0173 0.2610 0.0801 174 0.0390 -0.0335 -0.0728 175 0.0527 0.0786 -0.0357 176 -0.1216 0.0763 0.3121 177 -0.1718 -0.2704 -0.0080 178 -0.0407 0.0485 0.0145 179 -0.0025 0.0726 -0.2953 180 -0.0339 -0.0123 -0.1258 181 0.0491 -0.3299 -0.5632 182 0.0020 0.0340 0.0347 183 0.0029 0.0020 -0.0300 184 0.0015 0.0019 -0.0131 185 -0.0057 -0.0314 -0.0253 186 -0.0050 0.0067 0.0094 187 0.0031 0.0038 -0.0326 188 0.0143 -0.0132 -0.0202 189 -0.0196 -0.0033 -0.1584 190 -0.0363 0.0577 -0.0516 191 0.0748 0.3043 0.9428 192 -0.0120 -0.0605 -0.2398 193 -0.1847 0.2883 -0.2399 194 -0.1026 -0.0995 -0.6939 195 -0.0037 -0.3114 -0.1670 196 0.0067 -0.0124 0.1192 197 -0.0105 0.0520 -0.2011 198 0.0046 -0.0059 0.0004 199 -0.0389 0.0366 0.0520 200 0.0095 0.0303 0.0737 201 -0.0587 -0.1305 -0.2542 202 -0.0297 0.0801 -0.0228 203 -0.0613 0.1027 -0.1094 204 -0.2134 0.3066 -0.3748 205 0.0662 -0.0471 0.1358 206 -0.0182 0.0214 0.0063 207 -0.1379 0.2251 -0.2210 208 0.0292 -0.0664 0.0349 209 0.0930 -0.1743 0.2448 210 -0.0218 0.0244 -0.0318 211 0.0791 -0.0166 0.0979 212 0.1227 -0.3801 0.2036 213 0.0380 0.0715 0.0443 214 0.0471 -0.0682 0.0382 215 0.1120 0.2529 0.0924 216 0.0283 -0.0123 -0.0939 217 0.0446 -0.0620 0.0270 218 0.0229 0.1030 0.0992 219 0.0719 -0.0412 -0.2058 220 0.0756 0.0986 -0.1025 221 -0.0230 0.0370 0.0822 222 -0.0636 -0.0603 0.0861 223 0.1287 0.2043 -0.1255 224 0.1021 -0.0600 -0.2951 225 -0.1234 -0.2106 -0.1763 226 0.0357 -0.2377 -0.0557 227 -0.1170 0.0052 -0.0824 228 -0.0158 -0.0214 -0.0839 229 0.0123 0.0052 -0.0880 230 -0.0105 -0.0031 0.0696 231 0.2055 0.3679 0.1785 232 -0.2518 -0.3724 -0.1462 233 -0.0349 -0.0267 0.2952 234 0.0359 0.0759 -0.5146 235 0.0011 0.0203 -0.0921 236 0.0149 0.0137 -0.0284 237 0.0495 0.0700 -0.0740 238 0.0980 0.1884 0.1270 239 0.0108 0.0293 0.0302 240 0.0069 -0.0036 -0.0220 241 -0.0081 -0.0088 -0.0004 242 0.0101 -0.0107 -0.0085 243 -0.0303 -0.0591 0.4144 244 -0.0294 -0.0220 0.0368 245 -0.0011 0.0854 -0.3625 246 -0.0003 -0.0201 0.0863 247 0.0045 0.0230 -0.1155 248 -0.1489 -0.3648 0.0299 249 0.2149 0.3573 -0.0362 250 -0.0485 -0.0500 0.0473 251 -0.0106 0.0020 -0.0360 252 -0.0982 -0.3193 -0.2467 253 -0.0076 -0.0087 -0.0216 254 0.0004 0.0009 -0.0062 255 -0.0005 0.0349 0.0319 256 0.0155 -0.0091 -0.0439 257 -0.0031 0.0325 -0.0414 258 -0.0073 0.0060 0.0148 259 -0.0122 0.0087 -0.0330 260 0.0589 -0.0381 -0.1510 261 -0.0091 0.0027 0.0360 262 0.1047 0.0473 0.1830 263 -0.0009 -0.0006 0.0077 264 0.0048 -0.0297 0.1006 265 0.0003 0.0067 0.0045 266 0.0001 -0.0036 0.0147 267 0.0045 -0.0007 -0.0210 268 0.0062 -0.0190 -0.0162 269 0.0410 0.1298 0.3350 270 0.0199 0.1194 0.2729 271 -0.0163 0.0074 0.0556 272 -0.0036 -0.0001 0.0199 273 -0.0054 0.0080 -0.0387 274 -0.0001 -0.0232 0.0953 275 0.0113 -0.0070 0.0739 276 0.0218 0.0238 0.0578 277 0.0155 -0.0141 -0.0229 278 -0.0197 0.0128 0.0513 279 -0.0195 0.0284 -0.1110 280 0.0769 0.0362 0.0993 281 -0.0157 0.0114 0.0336 282 -0.0544 -0.0400 -0.1029 283 0.0031 -0.0070 -0.0083 284 0.0225 -0.0167 -0.0490 285 0.0284 -0.0249 -0.0444 286 0.0548 0.0204 -0.0105 287 -0.0258 0.0173 0.0645 288 0.0382 0.0437 0.0286 289 0.0452 -0.0338 -0.0976 290 0.1718 0.1504 0.0230 291 0.0227 0.0133 0.0001 292 0.0279 -0.0201 -0.0651 293 -0.0038 0.0070 -0.0094 294 0.0537 -0.0333 -0.0199 295 -0.0117 -0.0469 -0.0211 296 0.0052 -0.0002 -0.0291 297 0.0246 0.0428 0.0436 298 0.0031 -0.0063 0.0098 299 0.0338 -0.0280 -0.0623 300 -0.0020 -0.1203 -0.0015 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0031 -0.0030 -0.0001 0.0021 2 -0.0066 -0.0015 0.0081 0.0004 3 -0.0043 0.0044 -0.0001 -0.0002 4 0.0002 -0.0006 0.0004 0.1487 5 -0.0001 0.0000 -0.0001 -0.1474 6 -0.0078 0.0049 0.0030 -0.0085 7 0.0006 -0.0004 -0.0002 0.0057 8 -0.0194 0.0143 0.0051 -0.0007 9 0.0251 -0.0122 -0.0129 -0.0011 10 0.0006 0.0001 -0.0006 -0.0020 11 0.0020 -0.0013 -0.0008 0.0042 12 0.0003 -0.0001 -0.0002 0.0256 13 0.0000 0.0000 0.0000 -0.0246 14 -0.0029 0.0051 -0.0022 0.0002 15 0.0000 -0.0002 0.0001 -0.0029 16 0.0010 -0.0001 -0.0010 0.0031 17 0.0004 0.0015 -0.0018 0.0216 18 -0.0080 0.0119 -0.0040 -0.0345 19 -0.0002 0.0002 0.0000 0.0045 20 -0.0001 -0.0147 0.0148 0.0010 21 0.0005 -0.0001 -0.0003 0.0008 22 -0.0020 0.0050 -0.0030 0.0070 23 0.0005 0.0041 -0.0046 -0.0158 24 -0.0008 0.0007 0.0002 -0.0013 25 -0.0053 0.0124 -0.0071 0.0111 26 -0.0013 0.0029 -0.0016 -0.0061 27 0.0017 -0.0005 -0.0012 0.0222 28 -0.0027 0.0057 -0.0030 -0.0007 29 -0.0031 0.0038 -0.0006 -0.0140 30 0.0102 -0.0579 0.0477 0.0014 31 0.0055 -0.0226 0.0171 -0.0012 32 0.0008 0.0007 -0.0014 0.0009 33 -0.0061 0.0103 -0.0041 0.0005 34 0.0022 -0.0044 0.0022 -0.0819 35 0.0052 -0.0024 -0.0024 0.4041 36 -0.0014 0.0038 -0.0027 -0.3227 37 0.0004 -0.0002 -0.0002 -0.0001 38 -0.0008 -0.0025 0.0033 -0.0049 39 -0.0002 0.0001 0.0000 -0.0177 40 -0.0098 0.0197 -0.0099 0.0251 41 -0.0065 -0.0103 0.0168 0.0017 42 0.0002 -0.0003 0.0000 0.0042 43 -0.0058 0.0092 -0.0034 -0.0137 44 0.0075 -0.0041 -0.0034 -0.0016 45 0.0075 -0.0029 -0.0043 0.2381 46 -0.0153 0.0187 -0.0036 -0.2225 47 0.0126 -0.0054 -0.0072 -0.0331 48 -0.0013 0.0049 -0.0036 0.0458 49 0.0007 -0.0004 -0.0003 -0.0097 50 0.0030 -0.0191 0.0160 -0.0154 51 0.0000 0.0000 0.0000 0.0060 52 -0.0217 0.0297 -0.0080 0.0829 53 0.0224 -0.0116 -0.0109 -0.0402 54 0.0033 -0.0137 0.0103 -0.0441 55 0.0031 -0.0016 -0.0015 -0.0044 56 0.0000 -0.0003 0.0003 0.0036 57 0.0001 -0.0004 0.0002 0.0003 58 0.0008 -0.0002 -0.0006 0.0001 59 0.0055 -0.0143 0.0088 -0.0004 60 0.0000 0.0000 0.0000 -0.0103 61 0.0011 -0.0030 0.0019 0.0094 62 0.0035 -0.0113 0.0077 -0.0112 63 0.0000 0.0000 0.0000 0.0172 64 0.0001 -0.0072 0.0072 0.0935 65 0.0065 0.0010 -0.0077 -0.1077 66 0.0040 -0.0014 -0.0025 0.1062 67 -0.0011 -0.0006 0.0016 -0.0976 68 0.0289 -0.0842 0.0553 0.0024 69 -0.0033 0.0031 0.0003 0.0006 70 0.0026 -0.0016 -0.0010 -0.0035 71 0.0074 -0.0003 -0.0071 0.0021 72 0.0249 -0.0328 0.0079 -0.0019 73 0.0008 -0.0001 -0.0006 -0.0001 74 -0.0142 0.0043 0.0099 0.0009 75 -0.0143 0.0137 0.0006 0.0006 76 0.0040 -0.0007 -0.0033 0.0000 77 0.0001 -0.0001 0.0000 -0.0006 78 0.0005 -0.0002 -0.0003 0.0012 79 -0.0063 0.0060 0.0003 -0.0005 80 0.0000 -0.0001 0.0000 -0.0296 81 -0.0015 0.0023 -0.0008 0.0292 82 0.0000 0.0000 0.0000 -0.0021 83 -0.0008 0.0010 -0.0002 0.0045 84 0.0010 -0.0003 -0.0006 0.0023 85 -0.0048 0.0055 -0.0007 -0.0038 86 -0.0034 0.0052 -0.0018 0.0002 87 0.0002 -0.0001 -0.0002 -0.0042 88 0.0088 -0.0033 -0.0055 0.0044 89 0.0008 -0.0029 0.0021 0.0109 90 -0.0001 0.0000 0.0000 -0.0104 91 0.0009 -0.0031 0.0022 -0.0035 92 0.0004 -0.0044 0.0040 0.0022 93 0.0018 -0.0007 -0.0010 0.0141 94 0.0001 -0.0002 0.0001 -0.0078 95 -0.0101 0.0015 0.0086 -0.0138 96 0.0341 -0.0137 -0.0203 0.0568 97 -0.0283 0.0259 0.0023 -0.0130 98 0.0137 -0.0058 -0.0080 -0.0561 99 -0.0001 -0.0333 0.0334 0.0349 100 0.0154 -0.0066 -0.0088 -0.0557 101 -0.0623 0.0036 0.0587 0.0407 102 -0.0103 0.0127 -0.0025 -0.0264 103 0.0070 -0.0034 -0.0035 0.0351 104 -0.0006 0.0005 0.0001 -0.0021 105 0.0133 -0.0091 -0.0049 -0.4646 106 -0.0182 0.0279 -0.0090 0.4574 107 -0.0328 0.0396 -0.0068 0.0212 108 0.0284 -0.0138 -0.0146 -0.0177 109 0.0000 -0.0015 0.0015 0.0006 110 0.0001 0.0000 -0.0001 0.0001 111 0.0108 0.0085 -0.0193 -0.0004 112 -0.0016 0.0011 0.0005 0.0086 113 0.0074 -0.0396 0.0321 -0.0068 114 -0.0106 0.0078 0.0028 -0.0015 115 0.0000 0.0000 0.0000 -0.0002 116 -0.0039 -0.0020 0.0058 0.0007 117 0.0000 0.0005 -0.0006 -0.0003 118 -0.0016 0.0023 -0.0007 -0.0005 119 0.0000 0.0000 0.0000 -0.0001 120 -0.0005 0.0009 -0.0004 -0.0009 121 -0.0109 -0.0029 0.0139 0.0079 122 0.0056 -0.0098 0.0041 -0.0083 123 -0.0022 0.0029 -0.0007 0.0098 124 0.0160 0.0160 -0.0323 -0.1393 125 0.0048 -0.0016 -0.0029 0.1381 126 0.0063 -0.0097 0.0034 -0.0092 127 0.0000 -0.0011 0.0011 -0.0008 128 0.0009 -0.0005 -0.0004 0.0065 129 -0.0020 0.0026 -0.0006 -0.0031 130 0.0051 0.0204 -0.0256 -0.0108 131 0.0415 -0.0199 -0.0218 -0.1474 132 0.0069 0.0337 -0.0403 0.1475 133 -0.0023 0.0020 0.0003 0.0144 134 -0.0115 0.0044 0.0071 -0.0071 135 0.0003 -0.0001 -0.0002 0.0010 136 -0.0058 0.0123 -0.0065 0.0014 137 0.0021 -0.0218 0.0198 0.0001 138 -0.0014 0.0017 -0.0003 0.0001 139 -0.0236 0.0308 -0.0072 0.0021 140 -0.0004 -0.0039 0.0042 -0.0083 141 0.0033 0.0031 -0.0063 -0.0006 142 -0.0378 0.0684 -0.0306 0.0075 143 -0.0001 -0.0043 0.0044 -0.0002 144 0.0778 0.0455 -0.1233 -0.0041 145 0.0012 0.0029 -0.0041 0.0012 146 0.0001 0.0004 -0.0006 -0.0005 147 0.0104 -0.0805 0.0700 0.0015 148 0.0003 0.0000 -0.0003 -0.0011 149 -0.0002 -0.0026 0.0028 0.0008 150 -0.0002 0.0006 -0.0004 0.0002 151 0.0007 -0.0011 0.0004 0.0036 152 -0.0017 0.0034 -0.0018 -0.0040 153 0.0006 0.0040 -0.0046 0.0000 154 0.0018 0.0015 -0.0032 0.0000 155 -0.0007 0.0034 -0.0027 0.0000 156 -0.0002 0.0004 -0.0002 -0.0001 157 -0.0013 0.0016 -0.0003 0.0000 158 0.0012 0.0005 -0.0017 0.0004 159 -0.0010 0.0013 -0.0003 -0.0029 160 0.0113 0.0198 -0.0311 0.0022 161 -0.0041 0.0054 -0.0012 0.0002 162 0.0096 0.0054 -0.0151 -0.0009 163 -0.0013 0.0017 -0.0005 0.0002 164 0.0053 0.0009 -0.0062 -0.0038 165 -0.0073 0.0096 -0.0023 0.0013 166 0.0002 -0.0002 -0.0001 0.0080 167 0.0009 0.0014 -0.0023 0.0011 168 0.0001 -0.0010 0.0009 -0.0002 169 -0.0035 0.0025 0.0010 -0.0248 170 -0.0005 0.0024 -0.0019 0.0244 171 -0.0108 0.0123 -0.0016 -0.0222 172 0.0003 0.0010 -0.0013 0.0206 173 -0.0001 -0.0079 0.0080 -0.0012 174 0.0001 0.0000 0.0000 0.0105 175 -0.0008 0.0013 -0.0005 -0.0102 176 0.0063 -0.0031 -0.0031 0.0026 177 -0.0029 0.0025 0.0004 -0.0107 178 -0.0008 0.0007 0.0001 0.0060 179 -0.0003 0.0069 -0.0066 0.0009 180 0.0012 -0.0005 -0.0007 -0.0021 181 -0.0069 -0.0689 0.0758 0.0000 182 0.0000 -0.0004 0.0004 0.0002 183 0.0000 0.0000 0.0000 -0.0003 184 0.0000 0.0000 0.0000 0.0005 185 0.0000 -0.0003 0.0002 -0.0005 186 0.0000 0.0000 0.0000 0.0002 187 0.0000 0.0000 -0.0001 -0.0003 188 -0.0001 0.0001 0.0000 -0.0005 189 0.0009 -0.0002 -0.0007 0.0010 190 -0.0014 0.0018 -0.0004 0.0002 191 0.0189 -0.1031 0.0842 -0.0007 192 0.0008 -0.0052 0.0045 0.0001 193 -0.0347 0.0432 -0.0084 0.0003 194 0.0200 -0.0245 0.0045 -0.0006 195 0.0001 -0.0189 0.0188 0.0001 196 0.0002 0.0005 -0.0008 -0.0001 197 0.0006 0.0038 -0.0044 0.0001 198 0.0000 0.0000 0.0000 0.0000 199 -0.0010 0.0007 0.0002 0.0000 200 0.0002 -0.0008 0.0006 0.0000 201 0.0038 -0.0116 0.0078 0.0000 202 0.0004 0.0005 -0.0009 0.0000 203 -0.0048 0.0063 -0.0016 0.0005 204 0.0277 0.0375 -0.0652 0.0000 205 0.0028 0.0021 -0.0049 0.0000 206 -0.0002 0.0002 0.0000 0.0000 207 -0.0234 0.0305 -0.0070 -0.0003 208 0.0004 0.0007 -0.0011 0.0000 209 -0.0132 0.0196 -0.0065 -0.0006 210 0.0002 0.0002 -0.0005 0.0007 211 0.0023 0.0005 -0.0028 -0.0003 212 0.0104 0.0251 -0.0355 -0.0001 213 0.0003 -0.0010 0.0007 -0.0001 214 -0.0026 0.0029 -0.0004 0.0004 215 0.0011 -0.0066 0.0055 -0.0008 216 0.0007 -0.0002 -0.0004 0.0024 217 -0.0021 0.0024 -0.0002 -0.0015 218 0.0005 -0.0036 0.0031 0.0005 219 0.0029 -0.0014 -0.0016 -0.0026 220 -0.0028 0.0042 -0.0014 0.0023 221 0.0005 -0.0003 -0.0001 0.0312 222 -0.0012 0.0018 -0.0007 -0.0309 223 -0.0064 0.0111 -0.0047 -0.0037 224 0.0061 -0.0029 -0.0033 0.0036 225 0.0045 -0.0118 0.0072 -0.0001 226 0.0000 -0.0054 0.0054 -0.0001 227 0.0028 0.0001 -0.0030 0.0000 228 0.0004 -0.0006 0.0003 0.0000 229 0.0004 0.0001 -0.0005 -0.0001 230 0.0000 0.0000 -0.0001 0.0002 231 0.0055 -0.0188 0.0133 0.0000 232 0.0043 -0.0135 0.0092 0.0000 233 -0.0031 0.0029 0.0001 -0.0001 234 0.0020 0.0034 -0.0055 0.0000 235 0.0000 0.0003 -0.0003 0.0000 236 -0.0001 0.0002 0.0000 0.0000 237 -0.0013 0.0021 -0.0008 0.0000 238 0.0024 -0.0075 0.0051 -0.0001 239 0.0001 -0.0003 0.0002 0.0000 240 0.0000 0.0000 0.0000 0.0000 241 0.0000 0.0000 0.0000 0.0000 242 0.0000 0.0000 0.0000 0.0000 243 0.0019 0.0030 -0.0050 -0.0054 244 -0.0002 0.0003 0.0000 0.0279 245 -0.0001 0.0041 -0.0041 -0.0221 246 0.0000 0.0004 -0.0005 -0.0003 247 0.0001 0.0006 -0.0007 0.0030 248 -0.0050 0.0077 -0.0027 -0.0032 249 -0.0075 0.0100 -0.0025 -0.0005 250 -0.0008 0.0010 -0.0002 0.0004 251 0.0001 0.0000 -0.0001 0.0000 252 0.0049 -0.0266 0.0217 0.0004 253 0.0000 -0.0001 0.0000 0.0000 254 0.0000 0.0000 0.0000 0.0000 255 0.0000 -0.0004 0.0004 -0.0001 256 0.0000 0.0000 0.0000 0.0005 257 0.0000 0.0005 -0.0005 -0.0026 258 -0.0001 0.0000 0.0000 0.0016 259 0.0001 0.0001 -0.0002 -0.0006 260 -0.0007 0.0003 0.0003 0.0034 261 0.0000 0.0000 0.0000 0.0006 262 0.0052 -0.0028 -0.0024 -0.0030 263 0.0000 0.0000 0.0000 0.0000 264 -0.0002 0.0010 -0.0008 -0.0001 265 0.0000 0.0000 0.0000 0.0000 266 0.0000 0.0000 0.0000 0.0000 267 0.0000 0.0000 0.0000 0.0001 268 0.0000 -0.0001 0.0001 0.0000 269 0.0036 -0.0155 0.0119 0.0001 270 0.0014 -0.0117 0.0103 0.0000 271 0.0001 0.0000 -0.0001 -0.0004 272 0.0000 0.0000 0.0000 0.0001 273 0.0001 0.0001 -0.0002 -0.0001 274 0.0000 0.0008 -0.0008 -0.0001 275 0.0002 0.0002 -0.0004 0.0000 276 0.0003 -0.0005 0.0001 0.0000 277 0.0000 0.0000 0.0000 0.0000 278 0.0000 0.0000 0.0000 0.0011 279 0.0007 0.0011 -0.0018 -0.0014 280 0.0020 -0.0011 -0.0009 -0.0004 281 0.0000 0.0000 0.0000 0.0006 282 0.0015 -0.0014 -0.0001 -0.0003 283 0.0000 0.0000 0.0000 0.0000 284 0.0000 0.0000 0.0000 0.0001 285 -0.0001 0.0001 0.0000 -0.0001 286 -0.0002 0.0002 0.0001 0.0002 287 0.0000 0.0000 0.0000 0.0001 288 0.0002 -0.0003 0.0001 0.0003 289 -0.0002 0.0001 0.0001 0.0004 290 -0.0006 0.0005 0.0001 -0.0008 291 0.0000 0.0000 0.0000 0.0001 292 0.0000 0.0000 0.0000 0.0002 293 0.0000 0.0000 0.0000 0.0000 294 -0.0002 -0.0004 0.0006 0.0002 295 0.0000 -0.0003 0.0003 -0.0001 296 0.0000 0.0000 0.0000 0.0000 297 0.0002 -0.0006 0.0004 0.0000 298 0.0000 0.0000 0.0000 0.0000 299 0.0001 0.0000 0.0000 0.0010 300 0.0000 -0.0001 0.0001 -0.0013 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.1544 0.1490 0.0054 -0.0011 2 0.1219 0.0255 -0.1095 -8.9296 3 0.0536 -0.0555 0.0009 0.2225 4 0.0027 0.0019 -0.0059 0.3148 5 -0.0022 0.0006 0.0013 0.0733 6 0.0821 -0.0564 -0.0288 0.7280 7 -0.0082 0.0058 0.0025 -0.0075 8 0.1373 -0.0726 -0.0433 -5.0658 9 -0.1962 0.0953 0.1009 -0.0026 10 -0.0027 -0.0006 0.0006 0.6330 11 -0.0164 0.0102 0.0062 0.0021 12 -0.0012 0.0006 0.0006 0.0113 13 -0.0007 0.0019 0.0000 -0.2830 14 0.0195 -0.0343 0.0148 -0.0042 15 -0.0007 0.0021 -0.0005 -0.2119 16 -0.0048 0.0003 0.0045 -0.0032 17 -0.0011 -0.0050 0.0017 1.0181 18 0.0357 -0.0534 0.0179 -0.0375 19 0.0000 -0.0001 -0.0001 0.0356 20 0.0010 0.0996 -0.0951 -1.2890 21 -0.0032 0.0008 0.0024 -0.0010 22 0.0029 -0.0056 0.0072 -1.0731 23 -0.0014 -0.0117 0.0132 -0.0166 24 0.0020 -0.0016 -0.0004 -0.0033 25 0.0258 -0.0652 0.0223 4.0223 26 0.0046 -0.0092 0.0060 -0.3277 27 -0.0036 0.0010 0.0024 0.0274 28 0.0054 -0.0097 0.0079 -0.8627 29 0.0064 -0.0077 0.0013 -0.0028 30 -0.0373 0.2277 -0.2108 4.7835 31 -0.0204 0.0971 -0.0862 2.2229 32 -0.0045 -0.0041 0.0086 0.0014 33 0.0233 -0.0381 0.0169 -0.4836 34 -0.0106 0.0173 -0.0014 -1.2308 35 -0.0096 0.0046 0.0052 -0.0566 36 0.0006 -0.0029 0.0025 -0.0485 37 -0.0022 0.0011 0.0011 -0.0012 38 0.0019 0.0054 -0.0045 -0.6674 39 0.0005 -0.0004 -0.0001 -0.0182 40 0.0355 -0.0653 0.0476 -4.1963 41 0.0240 0.0368 -0.0489 -2.8015 42 -0.0036 0.0042 -0.0007 0.0196 43 0.0117 -0.0163 0.0082 -0.8572 44 -0.0265 0.0144 0.0121 -0.0030 45 -0.0138 0.0055 0.0091 -0.1864 46 0.0341 -0.0416 0.0094 -0.4396 47 -0.0430 0.0186 0.0244 0.0024 48 0.0037 -0.0168 0.0047 1.9694 49 -0.0043 0.0027 0.0016 -0.0062 50 -0.0043 0.0430 -0.0519 3.0996 51 -0.0001 0.0000 0.0001 0.0046 52 0.0452 -0.0593 0.0185 -1.0351 53 -0.0534 0.0276 0.0262 -0.0874 54 -0.0118 0.0517 -0.0438 0.9275 55 -0.0070 0.0036 0.0034 0.0011 56 0.0002 -0.0049 0.0008 0.9393 57 -0.0007 0.0016 -0.0010 0.0031 58 -0.0013 0.0003 0.0010 0.0000 59 -0.0139 0.0344 -0.0190 -0.3299 60 0.0000 0.0001 -0.0001 -0.0085 61 -0.0036 0.0099 -0.0062 -0.0246 62 -0.0135 0.0421 -0.0278 -0.1837 63 0.0001 -0.0002 0.0000 0.0155 64 -0.0005 0.0266 -0.0290 0.6814 65 -0.0196 -0.0031 0.0233 -0.1425 66 -0.0112 0.0038 0.0072 0.0397 67 0.0003 0.0075 -0.0062 -0.3606 68 -0.0890 0.2825 -0.2109 4.1112 69 0.0081 -0.0079 -0.0018 0.3757 70 -0.0066 0.0042 0.0024 -0.0061 71 -0.0330 0.0012 0.0318 0.0009 72 -0.0894 0.1241 -0.0706 8.4674 73 -0.0044 0.0008 0.0036 -0.0002 74 0.0515 -0.0153 -0.0313 -1.1602 75 0.0634 -0.0607 -0.0027 0.0274 76 -0.0272 0.0047 0.0224 0.0019 77 -0.0008 0.0008 0.0001 -0.0368 78 -0.0010 0.0004 0.0007 0.0007 79 0.0164 -0.0164 -0.0052 1.2107 80 0.0000 0.0000 0.0000 -0.0044 81 0.0031 -0.0049 0.0013 0.1036 82 -0.0010 0.0002 0.0007 0.0004 83 0.0012 -0.0011 0.0003 -0.0973 84 -0.0019 0.0007 0.0012 0.0004 85 0.0076 -0.0078 0.0012 -0.2427 86 0.0050 -0.0071 0.0033 -0.2804 87 -0.0005 0.0002 0.0004 -0.0012 88 -0.0207 0.0079 0.0128 -0.0006 89 -0.0016 0.0057 -0.0042 0.0094 90 -0.0001 0.0000 0.0001 -0.0026 91 -0.0005 0.0020 -0.0024 0.1965 92 -0.0029 0.0143 -0.0065 -1.1463 93 -0.0033 0.0014 0.0019 0.0118 94 -0.0001 0.0002 -0.0001 -0.0036 95 0.0017 0.0434 -0.0162 -6.8124 96 -0.0685 0.0276 0.0406 0.0502 97 0.0842 -0.0810 -0.0202 3.9900 98 -0.0266 0.0112 0.0156 -0.0404 99 0.0001 0.0856 -0.0675 -4.2879 100 -0.0293 0.0126 0.0169 -0.0380 101 0.1513 -0.0088 -0.1406 -0.4505 102 0.0190 -0.0205 0.0161 -3.4478 103 -0.0128 0.0062 0.0062 0.0819 104 0.0025 -0.0048 0.0007 0.3743 105 -0.0244 0.0159 0.0123 -0.8892 106 0.0375 -0.0603 0.0078 3.5507 107 0.0637 -0.0852 0.0063 3.5747 108 -0.0511 0.0249 0.0263 -0.0324 109 -0.0004 0.0044 -0.0036 -0.0933 110 -0.0002 0.0000 0.0001 0.0001 111 -0.0266 -0.0204 0.0507 -0.8717 112 0.0045 -0.0030 -0.0015 0.0094 113 -0.0198 0.1035 -0.0799 -0.8929 114 0.0293 -0.0216 -0.0077 -0.0012 115 0.0001 0.0000 0.0000 -0.0294 116 0.0127 0.0071 -0.0469 6.3898 117 0.0000 -0.0011 0.0011 -0.0009 118 0.0056 -0.0074 0.0040 -0.5211 119 0.0000 0.0000 0.0000 -0.0067 120 0.0015 -0.0027 0.0009 0.0793 121 0.0290 -0.0210 -0.0273 4.5529 122 -0.0179 0.0271 -0.0035 -1.3390 123 0.0050 -0.0066 0.0017 0.0092 124 -0.0408 -0.0400 0.0851 -1.0154 125 -0.0071 0.0023 0.0041 0.1509 126 -0.0219 0.0295 0.0077 -3.5990 127 0.0001 0.0024 -0.0031 0.1328 128 -0.0015 0.0009 0.0006 0.0113 129 0.0040 -0.0052 0.0012 0.0089 130 -0.0119 -0.0489 0.0555 1.2545 131 -0.0537 0.0259 0.0284 -0.1181 132 -0.0154 -0.0810 0.0614 8.2440 133 0.0054 -0.0047 -0.0007 0.0136 134 0.0191 -0.0075 -0.0161 1.0669 135 -0.0015 0.0006 0.0009 0.0008 136 0.0147 -0.0314 0.0167 0.0013 137 -0.0682 0.1737 -0.0503 -12.9991 138 0.0023 -0.0028 0.0006 0.0000 139 0.0426 -0.0556 0.0130 0.0007 140 -0.0007 0.0221 -0.0093 -2.8454 141 -0.0041 0.0170 0.0125 -6.0037 142 0.0729 -0.1318 0.0589 0.0072 143 0.0003 0.0104 -0.0107 -0.0115 144 -0.1849 -0.1118 0.2531 10.2809 145 -0.0020 -0.0051 0.0062 0.2184 146 -0.0002 -0.0006 0.0008 0.0004 147 -0.0295 0.2121 -0.1385 -10.4091 148 -0.0002 0.0000 0.0002 -0.0032 149 0.0005 0.0057 -0.0050 -0.2822 150 0.0005 -0.0012 0.0008 0.0002 151 -0.0012 0.0027 -0.0007 -0.1842 152 0.0034 -0.0071 0.0037 -0.0036 153 -0.0013 -0.0091 0.0092 0.2732 154 -0.0044 -0.0037 0.0064 0.4033 155 0.0017 -0.0083 0.0055 0.2631 156 0.0003 -0.0002 0.0004 -0.1102 157 0.0031 -0.0037 0.0006 0.0002 158 -0.0043 -0.0020 0.0030 0.7754 159 0.0026 -0.0034 0.0008 -0.0060 160 -0.0279 -0.0515 0.0603 4.5016 161 0.0076 -0.0099 0.0023 0.0004 162 -0.0202 -0.0121 0.0301 0.5004 163 0.0023 -0.0031 0.0008 -0.0002 164 -0.0215 -0.0043 0.0113 3.4108 165 0.0128 -0.0170 0.0041 -0.0002 166 -0.0001 0.0000 0.0000 0.0108 167 -0.0030 -0.0053 0.0037 1.0879 168 -0.0001 0.0020 -0.0011 -0.1806 169 0.0097 -0.0069 -0.0027 -0.0316 170 0.0012 -0.0066 0.0031 0.5401 171 0.0213 -0.0244 0.0032 -0.0225 172 0.0000 0.0000 0.0008 -0.1721 173 0.0005 0.0184 -0.0121 -1.6086 174 0.0004 -0.0003 -0.0001 0.0132 175 0.0017 -0.0028 0.0005 0.1491 176 -0.0093 0.0047 0.0047 -0.0008 177 0.0024 0.0009 -0.0007 -0.6296 178 0.0023 -0.0022 -0.0002 0.0084 179 0.0007 -0.0162 0.0155 0.0021 180 -0.0026 0.0011 0.0018 -0.0779 181 0.0104 0.1097 -0.1574 8.7981 182 0.0000 0.0004 -0.0008 0.0948 183 -0.0001 0.0000 0.0001 -0.0014 184 0.0000 0.0000 0.0000 0.0012 185 0.0000 0.0001 -0.0005 0.0834 186 0.0000 0.0000 -0.0001 0.0192 187 -0.0001 -0.0001 0.0001 -0.0002 188 0.0002 -0.0002 -0.0001 -0.0008 189 -0.0024 0.0005 -0.0017 0.8487 190 0.0027 -0.0035 0.0007 0.0001 191 -0.0351 0.1903 -0.1449 -2.4252 192 -0.0012 0.0083 -0.0072 0.0258 193 0.0644 -0.0801 0.0156 0.0004 194 -0.0334 0.0428 -0.0615 12.2930 195 -0.0004 0.0586 -0.0367 -5.0832 196 -0.0004 -0.0009 0.0022 -0.2135 197 -0.0010 -0.0053 0.0166 -2.4406 198 0.0000 0.0000 0.0000 0.0000 199 0.0003 -0.0002 -0.0001 0.0001 200 -0.0003 0.0012 -0.0010 0.0224 201 -0.0064 0.0200 -0.0187 1.1983 202 0.0000 0.0017 0.0019 -0.8597 203 0.0077 -0.0103 0.0025 0.0041 204 -0.0314 -0.0323 0.1265 -14.8063 205 -0.0036 -0.0024 0.0099 -0.9327 206 0.0005 -0.0005 0.0000 0.0000 207 0.0374 -0.0486 0.0112 -0.0006 208 -0.0005 -0.0005 0.0021 -0.2641 209 0.0192 -0.0286 0.0094 -0.0015 210 -0.0003 -0.0002 0.0009 -0.0806 211 -0.0083 -0.0020 0.0037 1.5609 212 -0.0139 -0.0275 0.0605 -4.4989 213 -0.0006 0.0022 -0.0020 0.0859 214 0.0042 -0.0048 0.0006 0.0004 215 -0.0035 0.0190 -0.0139 -0.3700 216 -0.0010 0.0003 0.0007 -0.0017 217 0.0033 -0.0037 0.0004 0.0001 218 -0.0012 0.0088 -0.0092 0.3682 219 -0.0048 0.0022 0.0026 0.0007 220 0.0055 -0.0089 0.0001 0.7809 221 -0.0009 0.0003 0.0005 0.0102 222 0.0025 -0.0038 -0.0003 0.3708 223 0.0121 -0.0223 0.0049 1.2690 224 -0.0099 0.0046 0.0053 0.0023 225 -0.0072 0.0202 -0.0169 0.9196 226 -0.0015 -0.0069 -0.0055 3.2690 227 -0.0047 -0.0001 0.0079 -0.7379 228 -0.0004 0.0007 0.0002 -0.1080 229 -0.0009 -0.0003 0.0012 -0.0001 230 0.0000 0.0000 -0.0001 0.0002 231 -0.0062 0.0182 -0.0089 -0.7301 232 -0.0056 0.0120 -0.0026 -0.8909 233 0.0029 -0.0027 0.0041 -1.0021 234 -0.0002 -0.0003 0.0005 -0.0003 235 0.0000 -0.0003 0.0003 0.0000 236 0.0001 -0.0001 0.0001 -0.0210 237 0.0011 -0.0016 0.0017 -0.2851 238 -0.0040 0.0125 -0.0084 -0.0250 239 -0.0002 0.0006 -0.0003 -0.0300 240 0.0000 0.0000 0.0000 -0.0001 241 0.0000 0.0000 0.0000 0.0002 242 -0.0001 0.0001 0.0000 0.0000 243 -0.0020 -0.0031 0.0051 -0.0065 244 0.0004 -0.0005 -0.0001 0.0402 245 0.0001 -0.0041 0.0042 -0.0271 246 0.0000 -0.0002 0.0002 -0.0013 247 -0.0004 -0.0015 0.0018 0.0145 248 0.0009 0.0077 0.0036 -2.8960 249 0.0098 -0.0117 0.0038 -0.4297 250 -0.0009 0.0009 -0.0008 0.1801 251 -0.0002 -0.0001 0.0005 -0.0466 252 -0.0069 0.0394 -0.0368 1.0193 253 0.0000 0.0001 0.0000 0.0047 254 0.0000 0.0000 0.0000 0.0001 255 0.0000 0.0009 -0.0006 -0.0676 256 -0.0001 0.0000 0.0000 0.0007 257 -0.0001 -0.0006 0.0012 -0.1225 258 0.0001 -0.0001 0.0000 0.0024 259 -0.0002 -0.0001 0.0004 -0.0290 260 0.0008 -0.0004 -0.0004 0.0053 261 -0.0001 0.0000 0.0001 0.0011 262 -0.0082 0.0044 0.0038 -0.0007 263 0.0000 0.0000 0.0000 0.0000 264 0.0003 -0.0014 0.0011 -0.0001 265 0.0000 0.0000 0.0000 0.0015 266 0.0000 0.0000 0.0000 0.0000 267 -0.0001 0.0000 0.0000 0.0001 268 0.0001 0.0003 -0.0003 -0.0346 269 -0.0050 0.0209 -0.0111 -1.1144 270 -0.0021 0.0171 -0.0142 -0.2037 271 -0.0005 0.0002 0.0003 -0.0007 272 0.0000 0.0000 0.0000 0.0003 273 -0.0001 -0.0001 0.0004 -0.0572 274 0.0000 -0.0007 0.0020 -0.3083 275 -0.0002 -0.0001 0.0008 -0.1112 276 -0.0004 0.0005 0.0001 -0.0616 277 0.0001 -0.0001 0.0000 0.0000 278 -0.0001 0.0001 0.0001 0.0016 279 -0.0005 -0.0006 0.0047 -0.8517 280 -0.0012 0.0005 0.0019 -0.3061 281 0.0000 0.0000 0.0000 0.0006 282 -0.0013 0.0011 0.0005 -0.0920 283 0.0000 0.0000 0.0000 0.0190 284 0.0000 0.0000 0.0000 0.0003 285 0.0001 -0.0001 0.0000 -0.0001 286 0.0003 -0.0002 -0.0001 -0.0107 287 0.0000 0.0000 0.0000 0.0001 288 -0.0003 0.0005 -0.0003 0.0127 289 0.0003 -0.0002 -0.0001 0.0008 290 0.0004 0.0009 -0.0009 -0.1011 291 0.0000 0.0000 0.0000 0.0004 292 0.0000 0.0000 0.0000 0.0005 293 0.0000 0.0000 0.0000 0.0000 294 0.0006 0.0007 -0.0006 -0.1863 295 -0.0001 0.0007 -0.0006 -0.0214 296 0.0000 0.0000 0.0000 0.0001 297 -0.0001 0.0002 -0.0003 0.0432 298 0.0000 0.0000 0.0000 0.0001 299 -0.0003 0.0002 0.0001 0.0013 300 0.0000 0.0018 -0.0001 -0.4025 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 -0.0019 -0.0012 -0.0001 0.0021 2 -0.0247 -0.0630 -0.0510 0.0925 3 -0.0044 -0.0063 -0.0003 0.0073 4 0.0001 -0.0001 -0.0014 0.0010 5 0.0000 0.0001 0.0000 0.0000 6 -0.0039 -0.0011 -0.0358 0.0272 7 -0.0013 -0.0008 0.0000 0.0014 8 -0.0100 -0.0019 -0.1183 0.0868 9 -0.0764 -0.0485 -0.0027 0.0850 10 -0.0004 -0.0003 -0.0005 0.0008 11 -0.0040 -0.0026 -0.0001 0.0045 12 -0.0007 -0.0005 0.0000 0.0007 13 0.0000 0.0000 -0.0006 0.0004 14 -0.0141 -0.0089 -0.0005 0.0157 15 0.0000 -0.0002 -0.0004 0.0004 16 -0.0032 -0.0020 -0.0001 0.0035 17 -0.0021 -0.0029 -0.0004 0.0037 18 -0.0262 -0.0165 -0.0009 0.0290 19 0.0000 0.0000 0.0000 0.0000 20 -0.0101 -0.0304 -0.0422 0.0551 21 -0.0009 -0.0006 0.0000 0.0010 22 -0.0014 -0.0009 -0.0048 0.0047 23 -0.0179 -0.0113 -0.0006 0.0198 24 -0.0009 -0.0006 0.0000 0.0010 25 -0.0144 -0.0164 -0.0087 0.0263 26 -0.0018 -0.0005 -0.0180 0.0136 27 -0.0033 -0.0020 -0.0001 0.0036 28 -0.0018 -0.0013 -0.0067 0.0065 29 -0.0042 -0.0027 -0.0001 0.0047 30 -0.0089 -0.0380 -0.1059 0.1018 31 -0.0018 -0.0106 -0.0442 0.0377 32 -0.0082 -0.0052 -0.0003 0.0091 33 -0.0069 -0.0068 -0.0085 0.0148 34 -0.0011 -0.0024 -0.0003 0.0026 35 -0.0063 -0.0036 -0.0001 0.0067 36 -0.0002 -0.0005 -0.0014 0.0014 37 -0.0012 -0.0007 0.0000 0.0013 38 -0.0016 -0.0034 -0.0014 0.0042 39 0.0000 0.0000 0.0000 0.0000 40 -0.0139 -0.0121 -0.0255 0.0344 41 -0.0199 -0.0407 -0.0108 0.0476 42 -0.0012 -0.0008 0.0000 0.0013 43 -0.0026 -0.0016 -0.0107 0.0099 44 -0.0156 -0.0099 -0.0005 0.0174 45 -0.0045 -0.0044 -0.0004 0.0062 46 -0.0074 -0.0057 -0.0065 0.0131 47 -0.0316 -0.0201 -0.0011 0.0352 48 -0.0032 -0.0031 -0.0030 0.0063 49 -0.0005 -0.0003 0.0000 0.0005 50 -0.0006 -0.0056 -0.0310 0.0249 51 0.0000 0.0000 0.0000 0.0000 52 -0.0072 -0.0053 -0.0256 0.0254 53 -0.0279 -0.0172 -0.0009 0.0307 54 -0.0018 -0.0075 -0.0197 0.0193 55 -0.0026 -0.0017 -0.0001 0.0029 56 0.0000 0.0005 0.0010 -0.0010 57 -0.0002 -0.0004 -0.0002 0.0005 58 -0.0007 -0.0004 0.0000 0.0008 59 -0.0011 -0.0037 -0.0068 0.0077 60 0.0000 0.0000 0.0000 0.0000 61 -0.0002 -0.0009 -0.0025 0.0024 62 -0.0011 -0.0046 -0.0119 0.0117 63 0.0000 0.0000 0.0000 0.0000 64 -0.0040 -0.0107 -0.0091 0.0159 65 -0.0106 -0.0065 -0.0004 0.0117 66 -0.0028 -0.0017 -0.0001 0.0031 67 0.0000 -0.0001 -0.0027 0.0018 68 -0.0067 -0.0293 -0.0843 0.0802 69 -0.0012 -0.0023 -0.0002 0.0025 70 -0.0012 -0.0007 0.0000 0.0013 71 -0.0099 -0.0063 -0.0003 0.0110 72 -0.0363 -0.0647 -0.0034 0.0696 73 -0.0009 -0.0006 0.0000 0.0010 74 -0.0138 -0.0283 -0.0077 0.0332 75 -0.0069 -0.0118 -0.0003 0.0126 76 -0.0030 -0.0019 -0.0001 0.0034 77 0.0000 0.0000 0.0000 0.0000 78 -0.0003 -0.0002 0.0000 0.0003 79 -0.0065 -0.0109 -0.0001 0.0116 80 -0.0001 0.0000 0.0000 0.0001 81 -0.0007 -0.0007 -0.0009 0.0015 82 0.0000 0.0000 0.0000 0.0000 83 -0.0002 -0.0001 -0.0012 0.0009 84 -0.0009 -0.0006 0.0000 0.0010 85 -0.0010 -0.0004 -0.0079 0.0062 86 -0.0011 -0.0009 -0.0026 0.0031 87 -0.0002 -0.0001 0.0000 0.0003 88 -0.0090 -0.0057 -0.0003 0.0100 89 -0.0002 -0.0008 -0.0018 0.0018 90 0.0000 0.0000 0.0000 0.0000 91 -0.0001 -0.0005 -0.0007 0.0009 92 -0.0001 -0.0012 -0.0054 0.0045 93 -0.0026 -0.0016 -0.0001 0.0029 94 -0.0003 -0.0002 0.0000 0.0004 95 -0.0002 0.0001 -0.0467 0.0311 96 -0.0295 -0.0189 -0.0010 0.0330 97 -0.0185 -0.0322 -0.0011 0.0345 98 -0.0112 -0.0069 -0.0004 0.0124 99 -0.0108 -0.0288 -0.0266 0.0441 100 -0.0126 -0.0077 -0.0005 0.0139 101 -0.0657 -0.1297 -0.0260 0.1476 102 -0.0063 -0.0080 -0.0015 0.0105 103 -0.0047 -0.0029 -0.0002 0.0051 104 -0.0001 -0.0002 0.0005 -0.0002 105 -0.0144 -0.0053 -0.0002 0.0133 106 -0.0053 -0.0122 -0.0018 0.0129 107 -0.0091 -0.0111 -0.0036 0.0159 108 -0.0189 -0.0119 -0.0007 0.0210 109 0.0000 -0.0002 -0.0031 0.0022 110 -0.0001 -0.0001 0.0000 0.0002 111 -0.0110 -0.0090 -0.0250 0.0300 112 -0.0022 -0.0014 -0.0001 0.0025 113 -0.0082 -0.0241 -0.0309 0.0422 114 -0.0176 -0.0112 -0.0006 0.0196 115 0.0000 0.0000 -0.0002 0.0001 116 -0.0150 -0.0295 -0.0049 0.0329 117 -0.0016 -0.0010 -0.0001 0.0018 118 -0.0014 -0.0014 -0.0016 0.0029 119 0.0000 0.0000 0.0000 0.0000 120 -0.0005 -0.0005 -0.0004 0.0009 121 -0.0038 0.0001 -0.0921 0.0639 122 -0.0020 -0.0041 -0.0007 0.0045 123 -0.0054 -0.0034 -0.0002 0.0060 124 -0.0206 -0.0182 -0.0383 0.0514 125 -0.0050 -0.0030 -0.0001 0.0054 126 -0.0058 -0.0093 0.0008 0.0095 127 -0.0001 -0.0005 -0.0021 0.0018 128 -0.0005 -0.0003 0.0000 0.0005 129 -0.0007 -0.0008 -0.0006 0.0014 130 -0.0143 -0.0112 -0.0355 0.0407 131 -0.0244 -0.0156 -0.0009 0.0273 132 -0.0284 -0.0300 -0.0247 0.0555 133 -0.0040 -0.0026 -0.0001 0.0045 134 -0.0057 -0.0117 -0.0032 0.0137 135 -0.0002 -0.0001 0.0000 0.0002 136 -0.0417 -0.0264 -0.0015 0.0464 137 -0.0007 -0.0085 -0.0331 0.0282 138 -0.0029 -0.0018 -0.0001 0.0032 139 -0.0573 -0.0363 -0.0020 0.0637 140 0.0001 -0.0009 -0.0214 0.0148 141 -0.0026 0.0002 -0.0950 0.0650 142 -0.1922 -0.1219 -0.0067 0.2138 143 -0.0005 -0.0022 -0.0071 0.0065 144 -0.0902 -0.0959 -0.0821 0.1789 145 -0.0014 -0.0008 -0.0056 0.0052 146 -0.0014 -0.0009 0.0000 0.0016 147 -0.0278 -0.0678 -0.0460 0.0944 148 -0.0002 -0.0001 0.0000 0.0002 149 -0.0002 -0.0011 -0.0042 0.0037 150 -0.0014 -0.0009 0.0000 0.0015 151 -0.0002 -0.0001 -0.0134 0.0091 152 -0.0074 -0.0047 -0.0003 0.0082 153 -0.0029 -0.0027 -0.0044 0.0067 154 -0.0042 -0.0054 -0.0012 0.0072 155 -0.0018 -0.0015 -0.0037 0.0046 156 -0.0001 0.0000 -0.0029 0.0020 157 -0.0030 -0.0019 -0.0001 0.0033 158 -0.0016 -0.0017 -0.0011 0.0030 159 -0.0027 -0.0017 -0.0001 0.0030 160 -0.0256 -0.0281 -0.0201 0.0492 161 -0.0098 -0.0062 -0.0003 0.0109 162 -0.0044 -0.0014 -0.0395 0.0302 163 -0.0030 -0.0019 -0.0001 0.0034 164 -0.0052 -0.0052 -0.0051 0.0103 165 -0.0170 -0.0108 -0.0006 0.0190 166 0.0000 0.0000 0.0000 0.0000 167 -0.0020 -0.0021 -0.0017 0.0038 168 -0.0003 -0.0007 -0.0003 0.0009 169 -0.0018 -0.0011 -0.0001 0.0020 170 -0.0014 -0.0014 -0.0018 0.0030 171 -0.0334 -0.0211 -0.0011 0.0371 172 0.0000 0.0000 -0.0011 0.0007 173 -0.0001 -0.0022 -0.0152 0.0116 174 0.0000 0.0000 0.0000 0.0000 175 -0.0005 -0.0006 -0.0002 0.0008 176 -0.0039 -0.0025 -0.0001 0.0044 177 -0.0002 0.0000 -0.0041 0.0029 178 -0.0011 -0.0007 0.0000 0.0012 179 -0.0337 -0.0214 -0.0012 0.0375 180 -0.0027 -0.0041 -0.0001 0.0046 181 -0.0300 -0.0694 -0.0376 0.0914 182 -0.0001 -0.0002 -0.0003 0.0003 183 -0.0003 -0.0002 0.0000 0.0003 184 -0.0001 -0.0001 0.0000 0.0001 185 0.0000 0.0000 -0.0002 0.0002 186 0.0000 0.0000 0.0000 0.0000 187 -0.0002 -0.0001 0.0000 0.0002 188 -0.0001 -0.0001 0.0000 0.0001 189 -0.0056 -0.0088 0.0000 0.0096 190 -0.0030 -0.0019 -0.0001 0.0033 191 -0.1188 -0.2120 -0.0137 0.2297 192 -0.0068 -0.0119 -0.0006 0.0128 193 -0.0656 -0.0416 -0.0023 0.0730 194 -0.0635 -0.1058 -0.0006 0.1133 195 -0.0030 -0.0114 -0.0247 0.0261 196 -0.0021 -0.0030 -0.0001 0.0034 197 -0.0060 -0.0074 -0.0018 0.0101 198 0.0000 0.0000 0.0000 0.0000 199 -0.0002 -0.0001 0.0000 0.0002 200 -0.0006 -0.0011 -0.0001 0.0012 201 -0.0070 -0.0136 -0.0023 0.0153 202 0.0000 0.0001 -0.0032 0.0020 203 -0.0098 -0.0062 -0.0003 0.0109 204 -0.0191 -0.0129 -0.0587 0.0604 205 -0.0023 -0.0023 -0.0027 0.0048 206 -0.0004 -0.0003 0.0000 0.0004 207 -0.0461 -0.0292 -0.0016 0.0513 208 -0.0002 -0.0001 -0.0019 0.0015 209 -0.0291 -0.0185 -0.0010 0.0324 210 -0.0002 -0.0001 -0.0004 0.0005 211 -0.0031 -0.0037 -0.0011 0.0053 212 -0.0096 -0.0048 -0.0518 0.0442 213 -0.0001 -0.0004 -0.0007 0.0008 214 -0.0048 -0.0030 -0.0002 0.0053 215 -0.0003 -0.0020 -0.0090 0.0075 216 -0.0008 -0.0005 0.0000 0.0009 217 -0.0036 -0.0023 -0.0001 0.0040 218 -0.0011 -0.0029 -0.0029 0.0046 219 -0.0028 -0.0018 -0.0001 0.0031 220 -0.0027 -0.0038 0.0000 0.0044 221 -0.0009 -0.0001 0.0000 0.0007 222 -0.0007 -0.0019 0.0000 0.0018 223 -0.0047 -0.0059 -0.0015 0.0080 224 -0.0058 -0.0036 -0.0002 0.0064 225 -0.0022 -0.0054 -0.0039 0.0076 226 0.0000 0.0007 -0.0095 0.0059 227 -0.0010 -0.0006 -0.0035 0.0033 228 -0.0006 -0.0009 0.0000 0.0010 229 -0.0024 -0.0015 -0.0001 0.0027 230 0.0000 0.0000 0.0000 0.0000 231 -0.0008 -0.0025 -0.0037 0.0047 232 -0.0004 -0.0012 -0.0011 0.0018 233 -0.0074 -0.0113 0.0000 0.0124 234 -0.0003 -0.0002 0.0000 0.0003 235 -0.0003 -0.0002 0.0000 0.0003 236 -0.0001 -0.0001 0.0000 0.0001 237 -0.0006 -0.0007 -0.0003 0.0010 238 -0.0010 -0.0026 -0.0027 0.0042 239 -0.0001 -0.0002 -0.0001 0.0003 240 0.0000 0.0000 0.0000 0.0000 241 0.0000 0.0000 0.0000 0.0000 242 0.0000 0.0000 0.0000 0.0000 243 -0.0042 -0.0027 -0.0001 0.0047 244 -0.0001 -0.0003 0.0000 0.0003 245 -0.0037 -0.0023 -0.0001 0.0041 246 -0.0004 -0.0002 0.0000 0.0004 247 -0.0026 -0.0017 -0.0001 0.0029 248 -0.0002 0.0004 -0.0109 0.0071 249 -0.0016 -0.0009 -0.0071 0.0064 250 0.0003 0.0004 0.0001 -0.0005 251 -0.0002 -0.0003 -0.0001 0.0004 252 -0.0035 -0.0103 -0.0131 0.0180 253 0.0000 -0.0001 0.0000 0.0001 254 0.0000 0.0000 0.0000 0.0000 255 -0.0001 -0.0003 -0.0003 0.0004 256 0.0000 0.0000 0.0000 0.0000 257 -0.0003 -0.0003 -0.0004 0.0006 258 -0.0001 -0.0001 0.0000 0.0002 259 -0.0001 -0.0001 -0.0001 0.0002 260 -0.0002 -0.0001 0.0000 0.0002 261 0.0000 0.0000 0.0000 0.0000 262 -0.0039 -0.0055 -0.0003 0.0065 263 0.0000 0.0000 0.0000 0.0000 264 -0.0023 -0.0015 -0.0001 0.0026 265 0.0000 0.0000 0.0000 0.0000 266 0.0000 0.0000 0.0000 0.0000 267 -0.0001 -0.0001 0.0000 0.0001 268 0.0000 -0.0001 -0.0001 0.0002 269 -0.0108 -0.0192 -0.0012 0.0208 270 -0.0074 -0.0141 -0.0020 0.0157 271 -0.0002 -0.0001 0.0000 0.0002 272 0.0000 0.0000 0.0000 0.0000 273 -0.0001 -0.0002 0.0000 0.0002 274 -0.0008 -0.0010 -0.0002 0.0013 275 -0.0004 -0.0005 -0.0001 0.0007 276 -0.0003 -0.0004 0.0000 0.0005 277 0.0000 0.0000 0.0000 0.0000 278 0.0000 0.0000 0.0000 0.0000 279 -0.0008 -0.0008 -0.0007 0.0015 280 -0.0004 -0.0005 -0.0002 0.0007 281 0.0000 0.0000 0.0000 0.0000 282 -0.0006 -0.0009 0.0000 0.0011 283 0.0000 0.0000 0.0000 0.0000 284 0.0000 0.0000 0.0000 0.0000 285 0.0000 0.0000 0.0000 0.0000 286 0.0000 -0.0001 -0.0001 0.0001 287 0.0000 0.0000 0.0000 0.0000 288 0.0000 -0.0001 0.0000 0.0001 289 0.0000 0.0000 0.0000 0.0000 290 0.0000 0.0000 -0.0002 0.0001 291 0.0000 0.0000 0.0000 0.0000 292 0.0000 0.0000 0.0000 0.0000 293 0.0000 0.0000 0.0000 0.0000 294 0.0000 -0.0002 -0.0008 0.0007 295 0.0000 -0.0001 -0.0004 0.0003 296 0.0000 0.0000 0.0000 0.0000 297 0.0000 -0.0001 -0.0001 0.0001 298 0.0000 0.0000 0.0000 0.0000 299 0.0000 0.0000 0.0000 0.0000 300 0.0000 0.0000 -0.0030 0.0020 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: ?Spin -?Sym 1.2577 eV 985.78 nm f=0.0049 17A -> 18A 0.99309 Excited state symmetry could not be determined. Excited State 2: ?Spin -?Sym 1.9816 eV 625.67 nm f=0.1091 13A -> 18A 0.10181 17A -> 19A 0.87950 12B -> 18B 0.11590 13B -> 19B 0.10757 16B -> 17B -0.14407 Excited state symmetry could not be determined. Excited State 3: ?Spin -?Sym 3.2358 eV 383.17 nm f=0.0107 17A -> 20A 0.29585 16B -> 17B 0.94532 Excited state symmetry could not be determined. Excited State 4: ?Spin -?Sym 3.4188 eV 362.66 nm f=0.0018 17A -> 20A -0.10204 14B -> 17B -0.13464 15B -> 17B 0.97050 15B -> 19B 0.10993 16B -> 17B 0.12062 Excited state symmetry could not be determined. Excited State 5: ?Spin -?Sym 3.4191 eV 362.63 nm f=0.0003 14B -> 17B 0.98189 14B -> 19B 0.11122 15B -> 17B 0.13231 Excited state symmetry could not be determined. Excited State 6: ?Spin -?Sym 3.5400 eV 350.23 nm f=0.0349 17A -> 20A 0.52378 13B -> 17B 0.82548 16B -> 17B -0.15302 Excited state symmetry could not be determined. Excited State 7: ?Spin -?Sym 3.5979 eV 344.60 nm f=0.0027 17A -> 21A 0.20024 12B -> 17B 0.97553 12B -> 19B 0.10469 Excited state symmetry could not be determined. Excited State 8: ?Spin -?Sym 3.7223 eV 333.08 nm f=0.0991 17A -> 20A 0.75310 13B -> 17B -0.54326 16B -> 17B -0.17662 16B -> 19B -0.16129 Excited state symmetry could not be determined. Excited State 9: ?Spin -?Sym 3.8497 eV 322.06 nm f=0.0941 16A -> 18A 0.13759 17A -> 21A 0.90229 12B -> 17B -0.18773 16B -> 18B -0.34451 Excited state symmetry could not be determined. Excited State 10: ?Spin -?Sym 4.1739 eV 297.05 nm f=0.0005 13A -> 18A -0.10014 16A -> 19A 0.94892 12B -> 18B -0.10183 16B -> 19B -0.28858 Excited state symmetry could not be determined. Excited State 11: ?Spin -?Sym 4.1788 eV 296.70 nm f=0.0055 14A -> 18A 0.10167 16A -> 18A 0.79242 17A -> 21A -0.29995 16B -> 18B -0.52825 Excited state symmetry could not be determined. Excited State 12: ?Spin -?Sym 4.4347 eV 279.58 nm f=0.0005 14A -> 18A -0.14770 15A -> 19A 0.97267 Excited state symmetry could not be determined. Excited State 13: ?Spin -?Sym 4.4356 eV 279.52 nm f=0.0005 13A -> 18A -0.20221 14A -> 19A 0.95865 12B -> 18B 0.14226 Excited state symmetry could not be determined. Excited State 14: ?Spin -?Sym 4.4700 eV 277.37 nm f=0.0173 12A -> 18A 0.16981 13A -> 19A 0.39477 14A -> 18A -0.41580 16A -> 18A 0.48259 15B -> 18B 0.16650 16B -> 18B 0.59149 Excited state symmetry could not be determined. Excited State 15: ?Spin -?Sym 4.4836 eV 276.53 nm f=0.0005 12A -> 19A 0.22040 13A -> 18A 0.33682 14A -> 19A 0.11038 15A -> 18A 0.76332 12B -> 18B -0.39368 14B -> 18B 0.33082 Excited state symmetry could not be determined. Excited State 16: ?Spin -?Sym 4.5241 eV 274.05 nm f=0.0027 12A -> 18A 0.11957 13A -> 19A 0.50479 14A -> 18A 0.78205 15A -> 19A 0.11544 13B -> 18B -0.10812 15B -> 18B -0.22249 16B -> 18B 0.21550 Excited state symmetry could not be determined. Excited State 17: ?Spin -?Sym 4.5409 eV 273.04 nm f=0.0019 12A -> 19A 0.86345 15A -> 18A -0.31819 12B -> 18B -0.28508 13B -> 19B -0.23350 14B -> 18B -0.20503 Excited state symmetry could not be determined. Excited State 18: ?Spin -?Sym 4.5488 eV 272.57 nm f=0.0217 12A -> 18A 0.18121 13A -> 19A 0.64858 14A -> 18A -0.21217 16A -> 18A -0.31853 17A -> 21A -0.11523 12B -> 19B -0.11957 13B -> 18B -0.12124 15B -> 18B 0.39731 16B -> 18B -0.42493 Excited state symmetry could not be determined. Excited State 19: ?Spin -?Sym 4.5688 eV 271.37 nm f=0.0000 12A -> 19A -0.30377 13A -> 18A 0.73190 14A -> 19A 0.21947 15A -> 18A -0.41179 12B -> 18B -0.42117 Excited state symmetry could not be determined. Excited State 20: ?Spin -?Sym 4.6217 eV 268.27 nm f=0.0620 17A -> 22A 0.99837 Excited state symmetry could not be determined. Excited State 21: ?Spin -?Sym 4.6652 eV 265.76 nm f=0.0012 12A -> 18A 0.85497 13A -> 19A -0.22212 13B -> 18B -0.33703 15B -> 18B -0.27577 Excited state symmetry could not be determined. Excited State 22: ?Spin -?Sym 4.7041 eV 263.56 nm f=0.0017 12A -> 19A 0.10440 15A -> 18A -0.34265 12B -> 18B 0.11213 14B -> 18B 0.89835 16B -> 19B 0.16811 Excited state symmetry could not be determined. Excited State 23: ?Spin -?Sym 4.7152 eV 262.95 nm f=0.0099 12A -> 18A 0.18163 13A -> 19A -0.30997 14A -> 18A 0.35195 13B -> 18B -0.12393 15B -> 18B 0.82095 Excited state symmetry could not be determined. Excited State 24: ?Spin -?Sym 4.7983 eV 258.39 nm f=0.0004 12A -> 18A 0.37937 13B -> 18B 0.90862 Excited state symmetry could not be determined. Excited State 25: ?Spin -?Sym 4.8667 eV 254.76 nm f=0.0219 13A -> 18A -0.28135 16A -> 19A 0.16808 12B -> 18B -0.43454 13B -> 19B 0.14165 16B -> 19B 0.80052 Excited state symmetry could not be determined. Excited State 26: ?Spin -?Sym 5.1012 eV 243.05 nm f=0.0095 13A -> 18A -0.26289 16A -> 19A -0.11280 12B -> 18B -0.42567 13B -> 19B 0.70491 15B -> 19B -0.26513 16B -> 19B -0.35573 Excited state symmetry could not be determined. Excited State 27: ?Spin -?Sym 5.1631 eV 240.13 nm f=0.0015 14B -> 17B -0.10830 14B -> 19B 0.97739 Excited state symmetry could not be determined. Excited State 28: ?Spin -?Sym 5.1666 eV 239.97 nm f=0.0030 13B -> 19B 0.26361 15B -> 17B -0.10989 15B -> 19B 0.93711 Excited state symmetry could not be determined. Excited State 29: ?Spin -?Sym 5.2837 eV 234.65 nm f=0.0019 13A -> 19A 0.10416 12B -> 19B 0.97747 Excited state symmetry could not be determined. Excited State 30: ?Spin -?Sym 5.7947 eV 213.96 nm f=0.0922 12A -> 19A 0.25302 13A -> 18A 0.32553 13A -> 21A 0.10642 16A -> 19A 0.16726 16A -> 20A 0.15819 17A -> 25A -0.33344 11B -> 17B 0.14474 12B -> 18B 0.35315 13B -> 19B 0.52817 16B -> 19B 0.21884 16B -> 20B 0.14348 Excited state symmetry could not be determined. Excited State 31: ?Spin -?Sym 6.0646 eV 204.44 nm f=0.0409 16A -> 20A -0.11813 17A -> 23A 0.96156 17A -> 25A -0.10865 16B -> 20B -0.14057 Excited state symmetry could not be determined. Excited State 32: ?Spin -?Sym 6.2875 eV 197.19 nm f=0.0126 15A -> 20A -0.10306 16A -> 21A -0.10527 17A -> 24A 0.95250 14B -> 20B 0.10844 16B -> 21B -0.14538 Excited state symmetry could not be determined. Excited State 33: ?Spin -?Sym 6.3507 eV 195.23 nm f=0.0134 10A -> 18A -0.12558 11A -> 19A -0.13259 16A -> 20A 0.83710 16A -> 23A 0.13481 11B -> 17B -0.18715 16B -> 20B -0.41928 16B -> 23B -0.10720 Excited state symmetry could not be determined. Excited State 34: ?Spin -?Sym 6.5596 eV 189.01 nm f=0.0025 9A -> 19A 0.14829 10A -> 18A 0.31911 11A -> 19A 0.17321 14A -> 20A 0.58728 14A -> 23A 0.10235 16A -> 20A 0.31613 17A -> 25A 0.43101 9B -> 19B -0.10193 10B -> 18B -0.24029 11B -> 17B 0.32917 11B -> 19B -0.19171 16B -> 20B 0.14190 Excited state symmetry could not be determined. Excited State 35: ?Spin -?Sym 6.5640 eV 188.88 nm f=0.0030 15A -> 20A 0.94783 15A -> 23A 0.16083 14B -> 20B 0.16545 16B -> 21B -0.15168 Excited state symmetry could not be determined. Excited State 36: ?Spin -?Sym 6.5647 eV 188.87 nm f=0.0003 9A -> 19A -0.14150 10A -> 18A -0.30497 11A -> 19A -0.17240 14A -> 20A 0.75411 14A -> 23A 0.12761 17A -> 25A -0.26035 10B -> 18B 0.22596 11B -> 17B -0.31137 11B -> 19B 0.18259 15B -> 20B -0.14433 Excited state symmetry could not be determined. Excited State 37: ?Spin -?Sym 6.7033 eV 184.96 nm f=0.0019 11A -> 18A -0.31972 13A -> 20A -0.15647 14A -> 21A 0.10106 15A -> 20A -0.16123 16A -> 21A 0.68982 16A -> 24A 0.14833 11B -> 18B 0.36938 16B -> 21B -0.42923 16B -> 24B -0.11390 Excited state symmetry could not be determined. Excited State 38: ?Spin -?Sym 6.7568 eV 183.49 nm f=0.0021 12A -> 20A 0.96154 12A -> 23A 0.15952 13B -> 20B -0.15495 Excited state symmetry could not be determined. Excited State 39: ?Spin -?Sym 6.7658 eV 183.25 nm f=0.0000 13A -> 20A 0.96991 13A -> 23A 0.15769 16A -> 21A 0.13504 Excited state symmetry could not be determined. Excited State 40: ?Spin -?Sym 6.7683 eV 183.18 nm f=0.0353 9A -> 19A -0.12644 10A -> 18A -0.35628 10A -> 21A 0.10537 14A -> 20A -0.13734 15A -> 21A -0.14148 16A -> 20A 0.20301 17A -> 23A 0.14017 17A -> 25A 0.32937 9B -> 17B -0.12090 9B -> 19B 0.12441 10B -> 18B 0.29622 15B -> 20B 0.23954 16B -> 20B 0.67678 Excited state symmetry could not be determined. Excited State 41: ?Spin -?Sym 6.8569 eV 180.82 nm f=0.0421 9A -> 19A -0.12093 10A -> 18A -0.28770 13A -> 21A 0.11521 15A -> 21A 0.16976 16A -> 20A -0.21273 16A -> 22A -0.10399 17A -> 25A 0.60784 9B -> 17B -0.17303 10B -> 18B 0.29252 11B -> 17B 0.11433 12B -> 18B 0.11632 12B -> 21B 0.10911 13B -> 19B 0.12889 16B -> 20B -0.45643 Excited state symmetry could not be determined. Excited State 42: ?Spin -?Sym 6.9346 eV 178.79 nm f=0.0052 11A -> 18A 0.21014 16A -> 21A 0.41279 11B -> 18B -0.26259 14B -> 20B 0.68946 14B -> 23B 0.11738 16B -> 21B 0.44032 Excited state symmetry could not be determined. Excited State 43: ?Spin -?Sym 6.9634 eV 178.05 nm f=0.0058 14A -> 20A 0.11477 15A -> 21A 0.32089 16A -> 20A -0.10420 17A -> 25A -0.11923 15B -> 20B 0.88952 15B -> 23B 0.13607 Excited state symmetry could not be determined. Excited State 44: ?Spin -?Sym 6.9833 eV 177.54 nm f=0.0158 11A -> 18A -0.12258 14A -> 21A 0.50851 14A -> 24A 0.11717 16A -> 21A -0.47489 17A -> 24A -0.11030 11B -> 18B 0.21530 14B -> 20B 0.58060 16B -> 21B -0.23454 Excited state symmetry could not be determined. Excited State 45: ?Spin -?Sym 7.0431 eV 176.04 nm f=0.0030 11A -> 18A 0.27924 12A -> 21A 0.11513 14A -> 21A 0.71400 14A -> 24A 0.13637 16A -> 21A 0.19969 11B -> 18B -0.39774 12B -> 20B -0.11402 14B -> 20B -0.25145 15B -> 21B -0.21758 16B -> 21B -0.10533 Excited state symmetry could not be determined. Excited State 46: ?Spin -?Sym 7.0436 eV 176.02 nm f=0.0079 15A -> 21A 0.81615 15A -> 24A 0.15409 13B -> 20B -0.34490 14B -> 21B 0.25953 15B -> 20B -0.23359 16B -> 20B 0.15534 Excited state symmetry could not be determined. Excited State 47: ?Spin -?Sym 7.1030 eV 174.55 nm f=0.0314 11A -> 18A -0.31268 12A -> 21A -0.19604 14A -> 21A 0.33187 15A -> 20A 0.10153 17A -> 24A 0.14601 10B -> 17B -0.12674 10B -> 19B 0.10330 11B -> 18B 0.30696 12B -> 20B 0.24111 14B -> 20B -0.14108 15B -> 21B -0.25017 16B -> 21B 0.65157 Excited state symmetry could not be determined. Excited State 48: ?Spin -?Sym 7.1059 eV 174.48 nm f=0.0041 12A -> 20A 0.12247 13A -> 21A -0.40288 15A -> 21A 0.26807 13B -> 20B 0.81093 13B -> 23B 0.13301 14B -> 21B 0.14420 16B -> 20B 0.10404 Excited state symmetry could not be determined. Excited State 49: ?Spin -?Sym 7.1296 eV 173.90 nm f=0.0009 11A -> 18A 0.14728 11B -> 18B -0.20087 12B -> 20B 0.93615 12B -> 23B 0.14719 16B -> 21B -0.15069 Excited state symmetry could not be determined. Excited State 50: ?Spin -?Sym 7.1566 eV 173.24 nm f=0.0200 10A -> 18A 0.23647 11A -> 19A -0.24139 13A -> 21A 0.59675 13A -> 24A 0.12018 17A -> 25A 0.17321 10B -> 18B -0.34284 11B -> 17B -0.37288 11B -> 19B 0.24476 12B -> 21B -0.22640 13B -> 20B 0.29543 14B -> 21B 0.12562 Excited state symmetry could not be determined. Excited State 51: ?Spin -?Sym 7.2322 eV 171.43 nm f=0.0000 12A -> 21A 0.92003 12A -> 24A 0.17154 11B -> 18B 0.15232 15B -> 21B -0.24542 Excited state symmetry could not be determined. Excited State 52: ?Spin -?Sym 7.2789 eV 170.33 nm f=0.0151 15A -> 21A -0.23619 14B -> 21B 0.91872 14B -> 24B 0.15001 15B -> 20B 0.14106 Excited state symmetry could not be determined. Excited State 53: ?Spin -?Sym 7.2825 eV 170.25 nm f=0.0196 11A -> 18A -0.10581 12A -> 21A 0.22317 14A -> 21A 0.22860 17A -> 24A 0.10943 14B -> 20B -0.15016 15B -> 21B 0.88291 15B -> 24B 0.14024 16B -> 21B 0.13118 Excited state symmetry could not be determined. Excited State 54: ?Spin -?Sym 7.2935 eV 169.99 nm f=0.0212 10A -> 18A -0.29964 11A -> 19A 0.24388 13A -> 21A 0.49423 17A -> 25A -0.18868 9B -> 17B 0.12090 10B -> 18B 0.36929 10B -> 21B -0.10761 11B -> 17B 0.27956 11B -> 19B -0.27921 12B -> 21B -0.44198 13B -> 20B 0.17372 Excited state symmetry could not be determined. Excited State 55: ?Spin -?Sym 7.4031 eV 167.48 nm f=0.0018 13B -> 21B 0.96938 13B -> 24B 0.17363 Excited state symmetry could not be determined. Excited State 56: ?Spin -?Sym 7.4890 eV 165.55 nm f=0.0024 13A -> 21A 0.35218 16A -> 22A 0.25582 9B -> 17B 0.17848 11B -> 19B -0.11085 12B -> 21B 0.79663 12B -> 24B 0.13277 13B -> 20B 0.11601 16B -> 22B 0.20473 Excited state symmetry could not be determined. Excited State 57: ?Spin -?Sym 7.6680 eV 161.69 nm f=0.0007 16A -> 22A -0.65049 16B -> 22B 0.74906 Excited state symmetry could not be determined. Excited State 58: ?Spin -?Sym 7.7031 eV 160.95 nm f=0.0004 9A -> 18A 0.42235 9A -> 21A -0.11086 10A -> 19A 0.35533 11A -> 18A -0.16291 9B -> 18B -0.45127 9B -> 21B 0.10824 10B -> 17B 0.55418 10B -> 19B -0.40827 10B -> 20B 0.11960 11B -> 18B 0.18235 Excited state symmetry could not be determined. Excited State 59: ?Spin -?Sym 7.9000 eV 156.94 nm f=0.0051 9A -> 19A -0.26424 14A -> 22A -0.15374 16A -> 22A 0.56038 9B -> 17B -0.43801 9B -> 19B 0.29154 10B -> 18B -0.11865 11B -> 17B 0.23802 16B -> 22B 0.46724 Excited state symmetry could not be determined. Excited State 60: ?Spin -?Sym 7.9475 eV 156.00 nm f=0.0000 15A -> 22A 0.95434 14B -> 22B 0.26357 Excited state symmetry could not be determined. Excited State 61: ?Spin -?Sym 7.9490 eV 155.98 nm f=0.0023 14A -> 22A 0.93329 9B -> 17B -0.12931 9B -> 19B 0.10151 15B -> 22B -0.26556 Excited state symmetry could not be determined. Excited State 62: ?Spin -?Sym 8.0382 eV 154.24 nm f=0.0126 9A -> 19A -0.17813 11A -> 19A 0.14415 12A -> 22A -0.11452 14A -> 22A 0.16688 16A -> 22A -0.13656 9B -> 17B -0.21447 9B -> 19B 0.20023 11B -> 19B -0.13409 15B -> 22B 0.85172 16B -> 22B -0.14910 Excited state symmetry could not be determined. Excited State 63: ?Spin -?Sym 8.0464 eV 154.09 nm f=0.0000 15A -> 22A -0.25278 14B -> 22B 0.94461 Excited state symmetry could not be determined. Excited State 64: ?Spin -?Sym 8.0660 eV 153.71 nm f=0.0180 9A -> 19A 0.28172 11A -> 19A -0.41296 12A -> 22A 0.19753 14A -> 22A 0.22250 16A -> 22A 0.21090 9B -> 17B 0.27137 9B -> 19B -0.31174 10B -> 18B 0.16668 11B -> 17B 0.20970 11B -> 19B 0.31660 12B -> 21B -0.12606 13B -> 22B -0.10069 15B -> 22B 0.41551 16B -> 22B 0.22715 Excited state symmetry could not be determined. Excited State 65: ?Spin -?Sym 8.0683 eV 153.67 nm f=0.0104 10A -> 19A -0.13613 11A -> 18A 0.47069 13A -> 22A -0.24366 9B -> 18B 0.47656 10B -> 17B 0.38664 10B -> 19B -0.13861 11B -> 18B 0.43257 14B -> 22B -0.14011 Excited state symmetry could not be determined. Excited State 66: ?Spin -?Sym 8.1148 eV 152.79 nm f=0.0026 11A -> 18A 0.15277 13A -> 22A 0.93342 9B -> 18B 0.14729 11B -> 18B 0.10751 12B -> 22B -0.19445 Excited state symmetry could not be determined. Excited State 67: ?Spin -?Sym 8.1170 eV 152.75 nm f=0.0022 11A -> 19A 0.23027 12A -> 22A 0.89705 11B -> 17B -0.15102 11B -> 19B -0.11096 13B -> 22B -0.26399 Excited state symmetry could not be determined. Excited State 68: ?Spin -?Sym 8.1431 eV 152.26 nm f=0.0879 11A -> 19A -0.50140 12A -> 22A 0.16531 13A -> 21A 0.15567 16A -> 22A -0.28701 17A -> 25A -0.14548 9B -> 17B -0.22033 9B -> 19B 0.12484 11B -> 17B 0.49149 12B -> 21B 0.15677 13B -> 22B -0.17598 15B -> 22B -0.11466 16B -> 22B -0.27181 Excited state symmetry could not be determined. Excited State 69: ?Spin -?Sym 8.1771 eV 151.62 nm f=0.0020 12A -> 22A 0.30212 13B -> 22B 0.93466 Excited state symmetry could not be determined. Excited State 70: ?Spin -?Sym 8.2014 eV 151.17 nm f=0.0010 13A -> 22A 0.20558 12B -> 22B 0.96978 Excited state symmetry could not be determined. Excited State 71: ?Spin -?Sym 8.4635 eV 146.49 nm f=0.0152 9A -> 18A 0.48365 11A -> 18A 0.47994 9B -> 18B -0.30273 10B -> 17B -0.47501 10B -> 19B 0.17340 11B -> 18B 0.32410 Excited state symmetry could not be determined. Excited State 72: ?Spin -?Sym 8.5084 eV 145.72 nm f=0.0846 17A -> 26A 0.96813 Excited state symmetry could not be determined. Excited State 73: ?Spin -?Sym 8.6979 eV 142.54 nm f=0.0018 9A -> 18A -0.36780 10A -> 19A 0.86589 9B -> 18B 0.10961 10B -> 17B -0.16599 11B -> 18B 0.11676 Excited state symmetry could not be determined. Excited State 74: ?Spin -?Sym 8.8157 eV 140.64 nm f=0.0377 9A -> 19A 0.30154 10A -> 18A -0.36682 11A -> 19A 0.37809 10B -> 18B -0.35751 11B -> 17B 0.19133 11B -> 19B 0.60052 16B -> 23B -0.17920 Excited state symmetry could not be determined. Excited State 75: ?Spin -?Sym 8.8946 eV 139.39 nm f=0.0184 9A -> 19A 0.61476 10A -> 18A -0.25711 11A -> 19A -0.19346 16A -> 23A 0.21704 17A -> 26A -0.10924 9B -> 17B -0.48477 9B -> 19B -0.13718 10B -> 18B -0.18001 11B -> 17B -0.15108 11B -> 19B -0.32823 16B -> 23B 0.14268 Excited state symmetry could not be determined. Excited State 76: ?Spin -?Sym 8.9620 eV 138.34 nm f=0.0075 9A -> 18A 0.58956 10A -> 19A 0.21645 11A -> 18A -0.19291 16A -> 24A 0.22587 9B -> 18B 0.60569 10B -> 17B -0.18655 10B -> 19B -0.11345 11B -> 18B -0.11820 16B -> 24B 0.15141 Excited state symmetry could not be determined. Excited State 77: ?Spin -?Sym 8.9767 eV 138.12 nm f=0.0001 16A -> 20A -0.13069 16A -> 23A 0.75624 16B -> 20B 0.10883 16B -> 23B -0.59904 Excited state symmetry could not be determined. Excited State 78: ?Spin -?Sym 9.1363 eV 135.71 nm f=0.0002 15A -> 23A 0.31160 16A -> 21A -0.13871 16A -> 24A 0.72814 14B -> 23B 0.25352 15B -> 24B -0.10624 16B -> 21B 0.10568 16B -> 24B -0.48718 Excited state symmetry could not be determined. Excited State 79: ?Spin -?Sym 9.1519 eV 135.47 nm f=0.0106 14A -> 23A 0.26288 15A -> 24A -0.14797 16A -> 23A 0.54220 9B -> 17B 0.18886 9B -> 19B 0.18162 11B -> 19B 0.13793 16B -> 23B 0.65846 Excited state symmetry could not be determined. Excited State 80: ?Spin -?Sym 9.2184 eV 134.50 nm f=0.0000 14A -> 24A -0.12721 15A -> 20A -0.14976 15A -> 23A 0.85660 16A -> 24A -0.40930 14B -> 23B 0.20473 Excited state symmetry could not be determined. Excited State 81: ?Spin -?Sym 9.2200 eV 134.47 nm f=0.0010 14A -> 20A -0.14843 14A -> 23A 0.85459 15A -> 24A 0.18952 15B -> 23B -0.38973 16B -> 23B -0.19867 Excited state symmetry could not be determined. Excited State 82: ?Spin -?Sym 9.3105 eV 133.17 nm f=0.0006 14A -> 21A 0.11315 14A -> 24A -0.53165 16A -> 24A 0.31444 14B -> 23B 0.45439 15B -> 24B 0.11375 16B -> 24B 0.58603 Excited state symmetry could not be determined. Excited State 83: ?Spin -?Sym 9.3364 eV 132.80 nm f=0.0006 12A -> 23A 0.11364 14A -> 23A 0.19801 15A -> 21A -0.12677 15A -> 24A 0.62627 15B -> 20B -0.11647 15B -> 23B 0.70574 Excited state symmetry could not be determined. Excited State 84: ?Spin -?Sym 9.3423 eV 132.71 nm f=0.0006 14A -> 21A -0.12138 14A -> 24A 0.60041 15A -> 23A -0.18036 16A -> 24A -0.18835 14B -> 20B -0.11727 14B -> 23B 0.72089 Excited state symmetry could not be determined. Excited State 85: ?Spin -?Sym 9.3805 eV 132.17 nm f=0.0037 12A -> 23A 0.49238 14A -> 23A -0.24516 15A -> 24A 0.43148 13B -> 23B -0.33042 14B -> 24B 0.38975 15B -> 23B -0.43788 16B -> 23B 0.10548 Excited state symmetry could not be determined. Excited State 86: ?Spin -?Sym 9.3982 eV 131.92 nm f=0.0018 12A -> 20A -0.11704 12A -> 23A 0.67593 14A -> 23A 0.17252 15A -> 24A -0.41863 13B -> 23B -0.35773 14B -> 24B -0.30556 15B -> 23B 0.19899 16B -> 23B -0.13272 Excited state symmetry could not be determined. Excited State 87: ?Spin -?Sym 9.4131 eV 131.71 nm f=0.0002 12A -> 24A 0.12849 13A -> 20A -0.15347 13A -> 23A 0.93944 14A -> 24A 0.12349 12B -> 23B -0.15981 Excited state symmetry could not be determined. Excited State 88: ?Spin -?Sym 9.4361 eV 131.39 nm f=0.0082 13A -> 23A 0.17139 14A -> 24A -0.33573 15A -> 23A -0.22633 16A -> 24A -0.15473 10B -> 19B -0.11656 12B -> 23B -0.10158 14B -> 23B 0.23366 15B -> 21B -0.13075 15B -> 24B 0.61774 16B -> 24B -0.50270 Excited state symmetry could not be determined. Excited State 89: ?Spin -?Sym 9.5057 eV 130.43 nm f=0.0013 12A -> 23A 0.39284 13A -> 21A 0.11167 13A -> 24A -0.56117 16A -> 25A -0.10741 9B -> 19B -0.15850 13B -> 20B -0.10379 13B -> 23B 0.64819 Excited state symmetry could not be determined. Excited State 90: ?Spin -?Sym 9.5128 eV 130.33 nm f=0.0000 12A -> 24A -0.10837 13A -> 23A 0.18497 10B -> 17B 0.12815 10B -> 19B 0.23849 12B -> 20B -0.14537 12B -> 23B 0.89883 13B -> 24B 0.12173 15B -> 24B 0.14218 Excited state symmetry could not be determined. Excited State 91: ?Spin -?Sym 9.5495 eV 129.83 nm f=0.0003 12A -> 23A 0.17650 13A -> 21A -0.13388 13A -> 24A 0.68328 16A -> 25A 0.26532 9B -> 17B -0.13750 9B -> 19B -0.20608 12B -> 24B -0.30821 13B -> 23B 0.47228 Excited state symmetry could not be determined. Excited State 92: ?Spin -?Sym 9.5707 eV 129.55 nm f=0.0032 13A -> 24A -0.21214 15A -> 24A -0.15969 16A -> 25A 0.76518 12B -> 24B 0.21036 14B -> 24B 0.22515 16B -> 25B -0.43602 Excited state symmetry could not be determined. Excited State 93: ?Spin -?Sym 9.5740 eV 129.50 nm f=0.0019 9A -> 18A -0.10121 12A -> 21A -0.12590 12A -> 24A 0.67637 14A -> 24A -0.15759 10B -> 17B -0.24777 10B -> 19B -0.47379 12B -> 23B 0.30543 15B -> 24B -0.26484 Excited state symmetry could not be determined. Excited State 94: ?Spin -?Sym 9.5772 eV 129.46 nm f=0.0001 9A -> 18A 0.11089 10A -> 19A 0.11105 12A -> 21A -0.12051 12A -> 24A 0.64398 13A -> 23A -0.11224 10B -> 17B 0.32301 10B -> 19B 0.61319 12B -> 23B -0.11655 Excited state symmetry could not be determined. Excited State 95: ?Spin -?Sym 9.6073 eV 129.05 nm f=0.0218 12A -> 25A 0.10049 14A -> 23A 0.12844 15A -> 24A -0.28518 16A -> 25A -0.22562 9B -> 17B -0.14143 9B -> 19B -0.19537 13B -> 23B -0.10813 14B -> 21B -0.12885 14B -> 24B 0.75150 15B -> 23B 0.21871 16B -> 25B 0.26330 Excited state symmetry could not be determined. Excited State 96: ?Spin -?Sym 9.6628 eV 128.31 nm f=0.0235 9A -> 18A -0.10745 12A -> 24A 0.15311 13A -> 25A -0.13041 14A -> 24A 0.29158 15A -> 23A 0.15345 15A -> 25A -0.16351 16A -> 24A 0.16306 10B -> 19B -0.20142 13B -> 24B -0.43236 14B -> 23B -0.21951 15B -> 24B 0.60683 16B -> 24B 0.21797 Excited state symmetry could not be determined. Excited State 97: ?Spin -?Sym 9.6954 eV 127.88 nm f=0.0391 9A -> 19A -0.12765 10A -> 18A 0.10089 11A -> 19A 0.11082 13A -> 24A 0.14630 14A -> 25A 0.12886 15A -> 24A 0.13687 9B -> 17B -0.22932 9B -> 19B -0.38730 10B -> 18B 0.11342 11B -> 19B 0.10486 12B -> 21B -0.10977 12B -> 24B 0.64857 14B -> 24B -0.20413 16B -> 25B 0.34073 Excited state symmetry could not be determined. Excited State 98: ?Spin -?Sym 9.7256 eV 127.48 nm f=0.0086 12A -> 24A 0.18457 13A -> 25A -0.13072 14A -> 24A 0.14938 15A -> 23A 0.11093 15A -> 25A -0.33710 12B -> 23B -0.10154 13B -> 21B -0.14363 13B -> 24B 0.82470 15B -> 24B 0.17647 16B -> 24B 0.11157 Excited state symmetry could not be determined. Excited State 99: ?Spin -?Sym 9.7900 eV 126.64 nm f=0.0377 13A -> 24A -0.19225 14A -> 25A 0.81210 9B -> 17B -0.14636 9B -> 19B -0.21645 12B -> 24B -0.30313 13B -> 23B -0.13268 15B -> 25B -0.12928 16B -> 25B -0.15057 Excited state symmetry could not be determined. Excited State 100: ?Spin -?Sym 9.8117 eV 126.36 nm f=0.0095 14A -> 24A 0.12983 15A -> 25A 0.88868 13B -> 24B 0.24167 14B -> 23B -0.10394 14B -> 25B 0.19493 15B -> 24B 0.15253 16B -> 24B 0.10714 Excited state symmetry could not be determined. Excited State 101: ?Spin -?Sym 9.8335 eV 126.08 nm f=0.1291 9A -> 19A 0.12639 10A -> 18A -0.10149 11A -> 19A -0.15009 12A -> 23A 0.18259 12A -> 25A 0.14047 13A -> 24A 0.17135 14A -> 25A 0.48754 9B -> 17B 0.23041 9B -> 19B 0.36339 10B -> 18B -0.12307 11B -> 19B -0.15260 12B -> 24B 0.46222 13B -> 23B 0.15598 14B -> 24B 0.13861 15B -> 25B -0.15977 16B -> 23B -0.13760 Excited state symmetry could not be determined. Excited State 102: ?Spin -?Sym 9.9603 eV 124.48 nm f=0.0084 12A -> 25A 0.52121 13A -> 24A -0.16819 14A -> 25A 0.10240 16A -> 25A 0.39422 12B -> 24B -0.24973 13B -> 25B -0.17044 16B -> 25B 0.60326 Excited state symmetry could not be determined. Excited State 103: ?Spin -?Sym 9.9713 eV 124.34 nm f=0.0034 13A -> 25A 0.91779 12B -> 25B -0.22773 14B -> 25B 0.24734 Excited state symmetry could not be determined. Excited State 104: ?Spin -?Sym 9.9752 eV 124.29 nm f=0.0013 12A -> 25A 0.73322 12A -> 26A -0.10062 16A -> 25A -0.25612 9B -> 19B -0.10730 12B -> 24B 0.13701 13B -> 25B -0.18550 15B -> 25B 0.28347 16B -> 25B -0.42818 Excited state symmetry could not be determined. Excited State 105: ?Spin -?Sym 10.0755 eV 123.06 nm f=0.0089 13A -> 25A -0.19288 15A -> 25A -0.15954 12B -> 25B 0.16994 14B -> 25B 0.91379 15B -> 25B -0.15264 Excited state symmetry could not be determined. Excited State 106: ?Spin -?Sym 10.0757 eV 123.05 nm f=0.0096 12A -> 25A -0.22376 14A -> 25A 0.16150 13B -> 25B 0.19095 14B -> 25B 0.15464 15B -> 25B 0.89672 Excited state symmetry could not be determined. Excited State 107: ?Spin -?Sym 10.2251 eV 121.25 nm f=0.0112 12A -> 25A 0.26819 13B -> 25B 0.92542 Excited state symmetry could not be determined. Excited State 108: ?Spin -?Sym 10.2564 eV 120.88 nm f=0.0143 13A -> 25A 0.23000 12B -> 25B 0.93893 Excited state symmetry could not be determined. Excited State 109: ?Spin -?Sym 10.5450 eV 117.58 nm f=0.0021 11A -> 20A -0.45064 11B -> 19B 0.14822 11B -> 20B 0.84315 Excited state symmetry could not be determined. Excited State 110: ?Spin -?Sym 10.5714 eV 117.28 nm f=0.0001 8A -> 18A 0.66950 8A -> 21A -0.17286 8B -> 18B 0.69070 8B -> 21B -0.16715 11B -> 21B 0.21764 Excited state symmetry could not be determined. Excited State 111: ?Spin -?Sym 10.7747 eV 115.07 nm f=0.0302 8A -> 19A -0.31405 11A -> 20A 0.62167 8B -> 17B 0.45222 8B -> 19B -0.29520 11B -> 20B 0.42813 Excited state symmetry could not be determined. Excited State 112: ?Spin -?Sym 10.8114 eV 114.68 nm f=0.0028 8A -> 18A -0.14733 11A -> 21A -0.28137 8B -> 18B -0.21280 11B -> 18B 0.16086 11B -> 21B 0.89384 11B -> 24B 0.10997 Excited state symmetry could not be determined. Excited State 113: ?Spin -?Sym 10.8189 eV 114.60 nm f=0.0429 8A -> 19A 0.45751 11A -> 20A 0.59501 17A -> 27A 0.17063 8B -> 17B -0.48848 8B -> 19B 0.32073 11B -> 20B 0.19712 Excited state symmetry could not be determined. Excited State 114: ?Spin -?Sym 11.0608 eV 112.09 nm f=0.0221 11A -> 18A 0.15084 11A -> 21A 0.91842 11A -> 24A 0.10609 11B -> 21B 0.30883 Excited state symmetry could not be determined. Excited State 115: ?Spin -?Sym 11.2044 eV 110.66 nm f=0.0002 16A -> 26A 0.76708 11B -> 22B -0.14783 16B -> 26B -0.59720 Excited state symmetry could not be determined. Excited State 116: ?Spin -?Sym 11.3350 eV 109.38 nm f=0.0539 9A -> 19A 0.24606 9A -> 20A 0.19407 10A -> 18A 0.30287 10A -> 21A 0.43594 12A -> 26A -0.14289 16A -> 26A 0.25025 17A -> 27A 0.17444 8B -> 19B -0.10181 9B -> 19B 0.26589 9B -> 20B 0.25176 10B -> 18B 0.26388 10B -> 21B 0.27781 11B -> 19B 0.10968 11B -> 22B 0.21408 16B -> 26B 0.23630 Excited state symmetry could not be determined. Excited State 117: ?Spin -?Sym 11.3720 eV 109.03 nm f=0.0015 10A -> 19A 0.12064 10A -> 20A 0.95897 10B -> 20B -0.17280 Excited state symmetry could not be determined. Excited State 118: ?Spin -?Sym 11.4153 eV 108.61 nm f=0.0050 8A -> 19A -0.12261 10A -> 21A -0.20663 11A -> 22A -0.26232 12A -> 26A 0.14121 14A -> 26A -0.11970 17A -> 27A 0.36172 9B -> 20B -0.13094 11B -> 22B 0.77763 16B -> 26B -0.16188 Excited state symmetry could not be determined. Excited State 119: ?Spin -?Sym 11.4695 eV 108.10 nm f=0.0000 15A -> 26A 0.88540 14B -> 26B 0.44032 Excited state symmetry could not be determined. Excited State 120: ?Spin -?Sym 11.4701 eV 108.09 nm f=0.0011 14A -> 26A 0.85815 15B -> 26B -0.44640 16B -> 26B -0.10866 Excited state symmetry could not be determined. Excited State 121: ?Spin -?Sym 11.5454 eV 107.39 nm f=0.0542 9A -> 20A 0.10873 10A -> 21A -0.22369 14A -> 26A 0.13843 16A -> 26A 0.43188 17A -> 27A -0.44102 9B -> 20B -0.18323 10B -> 21B -0.10888 11B -> 22B 0.17837 13B -> 26B -0.26724 16B -> 26B 0.57785 Excited state symmetry could not be determined. Excited State 122: ?Spin -?Sym 11.5702 eV 107.16 nm f=0.0052 9A -> 19A 0.10096 9A -> 20A 0.32095 10A -> 18A 0.11678 10A -> 21A 0.35473 12A -> 26A 0.57767 14A -> 26A 0.10303 16A -> 26A -0.18640 9B -> 20B -0.42236 13B -> 26B -0.35326 16B -> 26B -0.15945 Excited state symmetry could not be determined. Excited State 123: ?Spin -?Sym 11.5844 eV 107.03 nm f=0.0058 10A -> 20A 0.21244 13A -> 26A -0.25986 10B -> 19B 0.15865 10B -> 20B 0.89282 12B -> 26B 0.19435 Excited state symmetry could not be determined. Excited State 124: ?Spin -?Sym 11.6420 eV 106.50 nm f=0.0566 10A -> 21A -0.27692 11A -> 22A 0.14870 12A -> 26A 0.44694 16A -> 26A 0.13729 17A -> 27A 0.51204 9B -> 20B 0.29563 10B -> 21B 0.12389 11B -> 22B -0.31532 13B -> 26B -0.30170 16B -> 26B 0.26982 Excited state symmetry could not be determined. Excited State 125: ?Spin -?Sym 11.6483 eV 106.44 nm f=0.0034 13A -> 26A 0.83410 10B -> 20B 0.33362 12B -> 26B -0.40362 Excited state symmetry could not be determined. Excited State 126: ?Spin -?Sym 11.6732 eV 106.21 nm f=0.0143 10A -> 21A 0.30331 11A -> 22A 0.28882 12A -> 26A -0.25021 16A -> 26A 0.18063 17A -> 27A 0.50141 9B -> 19B -0.13558 9B -> 20B -0.39984 10B -> 18B -0.15593 10B -> 21B -0.35774 13B -> 26B 0.18885 16B -> 26B 0.25626 Excited state symmetry could not be determined. Excited State 127: ?Spin -?Sym 11.7110 eV 105.87 nm f=0.0021 9A -> 19A 0.10339 9A -> 20A 0.49618 10A -> 21A -0.39751 12A -> 26A -0.20595 14A -> 26A -0.10115 17A -> 27A 0.10963 9B -> 20B -0.39065 10B -> 18B 0.15341 10B -> 21B 0.50096 11B -> 22B -0.12783 13B -> 26B 0.12983 15B -> 26B -0.16193 Excited state symmetry could not be determined. Excited State 128: ?Spin -?Sym 11.7292 eV 105.71 nm f=0.0004 15A -> 26A -0.43893 14B -> 26B 0.88465 Excited state symmetry could not be determined. Excited State 129: ?Spin -?Sym 11.7322 eV 105.68 nm f=0.0012 11A -> 22A 0.14599 14A -> 26A 0.41745 17A -> 27A 0.10996 10B -> 21B 0.12729 13B -> 26B 0.12916 15B -> 26B 0.84720 Excited state symmetry could not be determined. Excited State 130: ?Spin -?Sym 11.8175 eV 104.92 nm f=0.0398 9A -> 20A 0.69133 10A -> 21A -0.17587 11A -> 22A -0.12182 9B -> 20B 0.39385 10B -> 18B -0.10351 10B -> 21B -0.49090 Excited state symmetry could not be determined. Excited State 131: ?Spin -?Sym 11.9128 eV 104.08 nm f=0.0155 13A -> 26A 0.43964 12B -> 26B 0.87542 Excited state symmetry could not be determined. Excited State 132: ?Spin -?Sym 11.9293 eV 103.93 nm f=0.0505 8A -> 19A 0.23316 10A -> 21A -0.11897 11A -> 22A 0.72514 12A -> 26A -0.12352 16A -> 26A -0.14169 8B -> 17B 0.27293 8B -> 19B 0.19525 9B -> 20B 0.13178 9B -> 22B 0.12172 11B -> 22B 0.28990 13B -> 26B -0.27967 16B -> 26B -0.13003 Excited state symmetry could not be determined. Excited State 133: ?Spin -?Sym 11.9385 eV 103.85 nm f=0.0047 9A -> 21A -0.19220 9B -> 18B 0.17727 9B -> 21B 0.94894 9B -> 24B 0.10296 Excited state symmetry could not be determined. Excited State 134: ?Spin -?Sym 11.9829 eV 103.47 nm f=0.0108 8A -> 19A 0.42012 11A -> 22A -0.18956 12A -> 26A 0.23802 16A -> 26A 0.12510 8B -> 17B 0.55821 8B -> 19B 0.33742 10B -> 21B 0.22907 13B -> 26B 0.43665 Excited state symmetry could not be determined. Excited State 135: ?Spin -?Sym 12.0980 eV 102.48 nm f=0.0005 9A -> 18A 0.16645 9A -> 21A 0.83926 17A -> 28A -0.47014 9B -> 21B 0.18113 Excited state symmetry could not be determined. Excited State 136: ?Spin -?Sym 12.1718 eV 101.86 nm f=0.0530 9A -> 21A 0.44847 17A -> 28A 0.87437 Excited state symmetry could not be determined. Excited State 137: ?Spin -?Sym 12.2079 eV 101.56 nm f=0.0523 11A -> 22A 0.36666 12A -> 26A 0.45281 17A -> 27A -0.13266 8B -> 17B -0.29696 8B -> 19B -0.20732 9B -> 22B 0.14322 11B -> 22B 0.18470 13B -> 26B 0.54779 Excited state symmetry could not be determined. Excited State 138: ?Spin -?Sym 12.4189 eV 99.84 nm f=0.0024 10A -> 22A 0.85440 10A -> 25A 0.10888 10B -> 22B -0.47489 Excited state symmetry could not be determined. Excited State 139: ?Spin -?Sym 12.4919 eV 99.25 nm f=0.0529 10A -> 22A 0.48323 10B -> 22B 0.85671 Excited state symmetry could not be determined. Excited State 140: ?Spin -?Sym 12.6277 eV 98.18 nm f=0.0164 9A -> 22A -0.27030 11A -> 22A -0.13547 9B -> 22B 0.92526 Excited state symmetry could not be determined. Excited State 141: ?Spin -?Sym 12.8974 eV 96.13 nm f=0.0608 8A -> 19A 0.12198 9A -> 22A 0.92057 9A -> 25A 0.10316 9B -> 22B 0.24781 11B -> 23B 0.10436 Excited state symmetry could not be determined. Excited State 142: ?Spin -?Sym 12.9912 eV 95.44 nm f=0.1967 8A -> 18A 0.64383 8B -> 18B -0.61806 11B -> 24B 0.16269 Excited state symmetry could not be determined. Excited State 143: ?Spin -?Sym 13.0344 eV 95.12 nm f=0.0076 9A -> 22A -0.10267 11A -> 23A -0.20473 11B -> 23B 0.93662 Excited state symmetry could not be determined. Excited State 144: ?Spin -?Sym 13.0692 eV 94.87 nm f=0.1981 8A -> 19A -0.39402 9A -> 19A -0.14437 9A -> 20A 0.20886 9A -> 22A 0.16496 10A -> 18A -0.14064 10A -> 21A 0.27582 10A -> 24A -0.14675 11A -> 23A 0.11679 8B -> 19B 0.43099 9B -> 19B -0.11009 9B -> 20B 0.18651 9B -> 22B 0.11664 9B -> 23B -0.11046 10B -> 18B -0.14337 10B -> 21B 0.27690 10B -> 24B -0.13385 11B -> 19B -0.10340 11B -> 25B -0.13932 Excited state symmetry could not be determined. Excited State 145: ?Spin -?Sym 13.2984 eV 93.23 nm f=0.0040 8A -> 19A 0.26887 10A -> 21A 0.11121 11A -> 23A 0.79766 8B -> 19B -0.38270 10B -> 21B 0.11414 Excited state symmetry could not be determined. Excited State 146: ?Spin -?Sym 13.3372 eV 92.96 nm f=0.0011 11A -> 24A -0.21653 11B -> 21B -0.10767 11B -> 24B 0.95095 Excited state symmetry could not be determined. Excited State 147: ?Spin -?Sym 13.5309 eV 91.63 nm f=0.1154 8A -> 19A -0.31175 9A -> 19A 0.14449 10A -> 18A 0.12682 10A -> 21A -0.17391 10A -> 24A 0.16207 11A -> 23A 0.52448 11A -> 25A 0.10359 17A -> 29A -0.10980 8B -> 19B 0.42585 9B -> 19B 0.11767 9B -> 20B -0.10437 10B -> 18B 0.12824 10B -> 21B -0.16917 10B -> 24B 0.13450 11B -> 23B 0.26920 11B -> 25B 0.14797 Excited state symmetry could not be determined. Excited State 148: ?Spin -?Sym 13.5422 eV 91.55 nm f=0.0001 11A -> 21A -0.10890 11A -> 24A 0.96090 11B -> 24B 0.20875 Excited state symmetry could not be determined. Excited State 149: ?Spin -?Sym 13.8153 eV 89.74 nm f=0.0036 11A -> 25A -0.45450 11B -> 25B 0.85284 Excited state symmetry could not be determined. Excited State 150: ?Spin -?Sym 13.9812 eV 88.68 nm f=0.0016 10A -> 23A 0.94933 10B -> 23B -0.28289 Excited state symmetry could not be determined. Excited State 151: ?Spin -?Sym 14.0591 eV 88.19 nm f=0.0088 10A -> 24A -0.23573 11A -> 25A 0.84171 9B -> 23B -0.11208 11B -> 25B 0.40819 Excited state symmetry could not be determined. Excited State 152: ?Spin -?Sym 14.0814 eV 88.05 nm f=0.0088 10A -> 23A 0.28722 10B -> 23B 0.94689 Excited state symmetry could not be determined. Excited State 153: ?Spin -?Sym 14.1698 eV 87.50 nm f=0.0074 9A -> 23A -0.19624 10A -> 24A -0.47630 8B -> 20B 0.11682 9B -> 23B 0.82450 10B -> 24B 0.10200 Excited state symmetry could not be determined. Excited State 154: ?Spin -?Sym 14.2260 eV 87.15 nm f=0.0092 9A -> 23A -0.21623 10A -> 24A 0.67694 9B -> 23B 0.39895 10B -> 21B 0.10241 10B -> 24B -0.52343 11B -> 25B 0.10726 Excited state symmetry could not be determined. Excited State 155: ?Spin -?Sym 14.3789 eV 86.23 nm f=0.0053 8A -> 20A 0.64197 9A -> 23A -0.60013 8B -> 20B 0.27282 9B -> 23B -0.19458 10B -> 24B 0.22980 Excited state symmetry could not be determined. Excited State 156: ?Spin -?Sym 14.4130 eV 86.02 nm f=0.0021 8A -> 20A 0.43398 9A -> 23A 0.58367 10A -> 24A -0.11163 8B -> 19B 0.13375 8B -> 20B 0.50799 10B -> 24B -0.37597 Excited state symmetry could not be determined. Excited State 157: ?Spin -?Sym 14.4524 eV 85.79 nm f=0.0041 9A -> 24A -0.16619 8B -> 21B 0.17382 9B -> 21B -0.11502 9B -> 24B 0.95316 Excited state symmetry could not be determined. Excited State 158: ?Spin -?Sym 14.5837 eV 85.02 nm f=0.0053 16A -> 27A 0.85274 8B -> 20B -0.13362 16B -> 27B -0.46572 Excited state symmetry could not be determined. Excited State 159: ?Spin -?Sym 14.5940 eV 84.96 nm f=0.0041 8A -> 21A -0.23096 9A -> 21A -0.10680 9A -> 24A 0.93105 10A -> 25A 0.10068 9B -> 24B 0.19910 Excited state symmetry could not be determined. Excited State 160: ?Spin -?Sym 14.5963 eV 84.94 nm f=0.0627 8A -> 22A -0.17344 9A -> 23A 0.34418 9A -> 25A -0.11665 10A -> 24A 0.37890 11A -> 25A 0.10877 16A -> 27A 0.14077 8B -> 20B 0.19915 8B -> 22B 0.13967 9B -> 23B 0.18158 9B -> 25B -0.15116 10B -> 24B 0.64520 11B -> 25B 0.11427 11B -> 26B -0.11181 Excited state symmetry could not be determined. Excited State 161: ?Spin -?Sym 14.6208 eV 84.80 nm f=0.0107 8A -> 21A 0.24529 10A -> 22A -0.11695 10A -> 25A 0.91136 8B -> 21B 0.21701 10B -> 25B -0.14741 Excited state symmetry could not be determined. Excited State 162: ?Spin -?Sym 14.6456 eV 84.66 nm f=0.0328 8A -> 20A -0.57780 9A -> 23A -0.24634 8B -> 20B 0.71399 9B -> 23B -0.15555 Excited state symmetry could not be determined. Excited State 163: ?Spin -?Sym 14.6844 eV 84.43 nm f=0.0033 8A -> 18A 0.13940 8A -> 21A 0.56585 9A -> 24A 0.27620 10A -> 25A -0.33730 8B -> 18B 0.14642 8B -> 21B 0.64226 9B -> 24B -0.12108 Excited state symmetry could not be determined. Excited State 164: ?Spin -?Sym 14.8399 eV 83.55 nm f=0.0205 12A -> 27A 0.28223 14A -> 27A -0.44767 16A -> 27A 0.38271 16B -> 27B 0.73825 Excited state symmetry could not be determined. Excited State 165: ?Spin -?Sym 14.8699 eV 83.38 nm f=0.0183 10A -> 25A 0.13828 10B -> 22B -0.10384 10B -> 25B 0.97101 Excited state symmetry could not be determined. Excited State 166: ?Spin -?Sym 14.8834 eV 83.30 nm f=0.0000 15A -> 27A 0.98207 14B -> 27B 0.15510 Excited state symmetry could not be determined. Excited State 167: ?Spin -?Sym 14.9002 eV 83.21 nm f=0.0064 12A -> 27A 0.17865 14A -> 27A 0.86685 16A -> 27A 0.20129 15B -> 27B -0.21010 16B -> 27B 0.33058 Excited state symmetry could not be determined. Excited State 168: ?Spin -?Sym 14.9319 eV 83.03 nm f=0.0009 9A -> 25A -0.51487 11A -> 26A -0.17978 9B -> 25B 0.76832 11B -> 26B 0.24415 Excited state symmetry could not be determined. Excited State 169: ?Spin -?Sym 15.0237 eV 82.53 nm f=0.0030 8A -> 21A -0.23615 13A -> 27A 0.90878 8B -> 21B 0.26198 12B -> 27B -0.12385 14B -> 27B -0.12690 Excited state symmetry could not be determined. Excited State 170: ?Spin -?Sym 15.0398 eV 82.44 nm f=0.0037 8A -> 22A 0.10720 11A -> 26A -0.20576 12A -> 27A 0.80091 16A -> 27A -0.12516 8B -> 22B 0.13144 11B -> 26B 0.14405 13B -> 27B -0.40421 15B -> 27B 0.14977 16B -> 27B -0.20134 Excited state symmetry could not be determined. Excited State 171: ?Spin -?Sym 15.0674 eV 82.29 nm f=0.0407 8A -> 21A 0.64261 13A -> 27A 0.32034 8B -> 21B -0.59401 12B -> 27B -0.16712 14B -> 27B -0.11821 16B -> 28B 0.12385 Excited state symmetry could not be determined. Excited State 172: ?Spin -?Sym 15.0695 eV 82.28 nm f=0.0002 8A -> 22A -0.21061 9A -> 25A 0.50524 11A -> 26A 0.27153 12A -> 27A 0.22447 9B -> 25B 0.55436 11B -> 26B -0.46518 Excited state symmetry could not be determined. Excited State 173: ?Spin -?Sym 15.1039 eV 82.09 nm f=0.0106 9A -> 25A 0.64514 11A -> 26A -0.36427 12A -> 27A -0.18542 8B -> 20B 0.10380 8B -> 22B 0.32122 9B -> 25B 0.14040 11B -> 26B 0.46787 16B -> 27B 0.12828 Excited state symmetry could not be determined. Excited State 174: ?Spin -?Sym 15.1229 eV 81.98 nm f=0.0001 13A -> 27A 0.14715 15A -> 27A -0.15349 14B -> 27B 0.96590 Excited state symmetry could not be determined. Excited State 175: ?Spin -?Sym 15.1271 eV 81.96 nm f=0.0009 14A -> 27A 0.18446 15B -> 27B 0.95679 Excited state symmetry could not be determined. Excited State 176: ?Spin -?Sym 15.2702 eV 81.19 nm f=0.0037 13A -> 27A 0.19475 16A -> 28A 0.26833 12B -> 27B 0.91372 16B -> 28B -0.17174 Excited state symmetry could not be determined. Excited State 177: ?Spin -?Sym 15.2799 eV 81.14 nm f=0.0028 11A -> 26A -0.14215 12A -> 27A 0.36217 13B -> 27B 0.89115 16B -> 27B -0.12705 Excited state symmetry could not be determined. Excited State 178: ?Spin -?Sym 15.2939 eV 81.07 nm f=0.0020 16A -> 28A -0.45694 12B -> 27B 0.29319 16B -> 28B 0.82911 Excited state symmetry could not be determined. Excited State 179: ?Spin -?Sym 15.3897 eV 80.56 nm f=0.0494 8A -> 21A -0.11543 16A -> 28A 0.83315 12B -> 27B -0.12428 16B -> 28B 0.50417 Excited state symmetry could not be determined. Excited State 180: ?Spin -?Sym 15.3931 eV 80.55 nm f=0.0055 8A -> 22A 0.54364 11A -> 26A 0.21756 8B -> 22B 0.70000 11B -> 26B -0.34240 Excited state symmetry could not be determined. Excited State 181: ?Spin -?Sym 15.5628 eV 79.67 nm f=0.0891 8A -> 22A 0.55421 11A -> 26A -0.49937 13A -> 28A 0.11731 8B -> 22B -0.44707 9B -> 26B -0.10832 11B -> 26B -0.35684 Excited state symmetry could not be determined. Excited State 182: ?Spin -?Sym 15.6527 eV 79.21 nm f=0.0003 15A -> 28A 0.93547 14B -> 28B 0.32738 Excited state symmetry could not be determined. Excited State 183: ?Spin -?Sym 15.6549 eV 79.20 nm f=0.0004 14A -> 28A 0.95806 15B -> 28B -0.27754 Excited state symmetry could not be determined. Excited State 184: ?Spin -?Sym 15.6809 eV 79.07 nm f=0.0002 14A -> 28A 0.27802 15B -> 28B 0.95856 Excited state symmetry could not be determined. Excited State 185: ?Spin -?Sym 15.6846 eV 79.05 nm f=0.0002 15A -> 28A -0.33049 14B -> 28B 0.93952 Excited state symmetry could not be determined. Excited State 186: ?Spin -?Sym 15.7764 eV 78.59 nm f=0.0000 13A -> 28A 0.77334 12B -> 28B -0.61551 Excited state symmetry could not be determined. Excited State 187: ?Spin -?Sym 15.7983 eV 78.48 nm f=0.0003 12A -> 28A -0.45848 13B -> 28B 0.88636 Excited state symmetry could not be determined. Excited State 188: ?Spin -?Sym 15.8146 eV 78.40 nm f=0.0002 12A -> 28A 0.88707 13B -> 28B 0.45801 Excited state symmetry could not be determined. Excited State 189: ?Spin -?Sym 15.8631 eV 78.16 nm f=0.0154 8A -> 22A -0.16352 13A -> 28A 0.58661 8B -> 22B 0.12239 12B -> 28B 0.76048 Excited state symmetry could not be determined. Excited State 190: ?Spin -?Sym 15.9108 eV 77.92 nm f=0.0037 10A -> 26A 0.79055 10B -> 26B -0.58377 Excited state symmetry could not be determined. Excited State 191: ?Spin -?Sym 15.9678 eV 77.65 nm f=0.2484 8A -> 22A 0.45309 11A -> 26A 0.53517 13A -> 28A 0.15323 17A -> 29A 0.31499 8B -> 22B -0.25659 9B -> 26B 0.14983 11B -> 26B 0.38366 12B -> 28B 0.14089 Excited state symmetry could not be determined. Excited State 192: ?Spin -?Sym 16.1380 eV 76.83 nm f=0.0120 9A -> 26A -0.63340 11A -> 26A -0.11487 17A -> 29A -0.21486 9B -> 26B 0.71018 Excited state symmetry could not be determined. Excited State 193: ?Spin -?Sym 16.4307 eV 75.46 nm f=0.0817 10A -> 26A 0.57791 10B -> 26B 0.78846 Excited state symmetry could not be determined. Excited State 194: ?Spin -?Sym 16.7324 eV 74.10 nm f=0.1225 9A -> 26A 0.59786 11A -> 26A -0.13376 17A -> 29A 0.38303 8B -> 23B 0.14811 9B -> 26B 0.61517 Excited state symmetry could not be determined. Excited State 195: ?Spin -?Sym 16.8700 eV 73.49 nm f=0.0395 8A -> 23A 0.14544 9A -> 26A -0.41249 11A -> 26A -0.10497 17A -> 29A 0.79819 8B -> 23B -0.11630 9B -> 26B -0.14177 11B -> 26B -0.10496 Excited state symmetry could not be determined. Excited State 196: ?Spin -?Sym 16.9603 eV 73.10 nm f=0.0035 8A -> 23A 0.45803 8B -> 23B 0.87255 Excited state symmetry could not be determined. Excited State 197: ?Spin -?Sym 17.0541 eV 72.70 nm f=0.0110 8A -> 23A 0.86634 9A -> 26A 0.14148 8B -> 23B -0.43100 9B -> 26B 0.11337 Excited state symmetry could not be determined. Excited State 198: ?Spin -?Sym 17.2108 eV 72.04 nm f=0.0000 8A -> 24A 0.81248 8B -> 24B 0.56656 Excited state symmetry could not be determined. Excited State 199: ?Spin -?Sym 17.3142 eV 71.61 nm f=0.0000 8A -> 24A -0.57049 8B -> 24B 0.81473 Excited state symmetry could not be determined. Excited State 200: ?Spin -?Sym 17.6597 eV 70.21 nm f=0.0012 8A -> 25A 0.85137 8B -> 25B 0.48122 Excited state symmetry could not be determined. Excited State 201: ?Spin -?Sym 17.8287 eV 69.54 nm f=0.0178 8A -> 25A -0.48387 8B -> 25B 0.85151 Excited state symmetry could not be determined. Excited State 202: ?Spin -?Sym 18.0141 eV 68.83 nm f=0.0033 11A -> 27A -0.53240 11B -> 27B 0.82186 Excited state symmetry could not be determined. Excited State 203: ?Spin -?Sym 18.4573 eV 67.17 nm f=0.0119 11A -> 28A -0.34337 11B -> 28B 0.93312 Excited state symmetry could not be determined. Excited State 204: ?Spin -?Sym 18.4691 eV 67.13 nm f=0.0664 8A -> 26A 0.13274 11A -> 27A 0.81001 11B -> 27B 0.53798 Excited state symmetry could not be determined. Excited State 205: ?Spin -?Sym 18.7373 eV 66.17 nm f=0.0049 8A -> 26A 0.51721 9A -> 27A -0.35948 10A -> 28A -0.24449 11A -> 27A -0.18214 8B -> 26B 0.52232 9B -> 27B 0.40169 10B -> 28B 0.24216 Excited state symmetry could not be determined. Excited State 206: ?Spin -?Sym 18.9207 eV 65.53 nm f=0.0007 9A -> 28A 0.11093 10A -> 27A 0.86713 11A -> 28A 0.20927 9B -> 28B -0.12309 10B -> 27B -0.40312 11B -> 28B 0.13504 Excited state symmetry could not be determined. Excited State 207: ?Spin -?Sym 18.9449 eV 65.44 nm f=0.0570 10A -> 27A -0.15684 11A -> 28A 0.90335 9B -> 28B 0.10667 10B -> 27B 0.19914 11B -> 28B 0.31715 Excited state symmetry could not be determined. Excited State 208: ?Spin -?Sym 19.1382 eV 64.78 nm f=0.0018 8A -> 26A -0.40060 9A -> 27A -0.51487 8B -> 26B -0.42067 9B -> 27B 0.62798 Excited state symmetry could not be determined. Excited State 209: ?Spin -?Sym 19.2203 eV 64.51 nm f=0.0333 10A -> 27A 0.45473 9B -> 28B 0.10534 10B -> 27B 0.87219 Excited state symmetry could not be determined. Excited State 210: ?Spin -?Sym 19.2312 eV 64.47 nm f=0.0005 8A -> 26A -0.19392 9A -> 27A 0.11826 10A -> 28A -0.64472 8B -> 26B -0.19227 9B -> 27B -0.16959 10B -> 28B 0.68448 Excited state symmetry could not be determined. Excited State 211: ?Spin -?Sym 19.3902 eV 63.94 nm f=0.0130 8A -> 26A 0.64048 10A -> 28A 0.28354 8B -> 26B -0.63455 10B -> 28B 0.27458 Excited state symmetry could not be determined. Excited State 212: ?Spin -?Sym 19.5215 eV 63.51 nm f=0.0509 8A -> 26A 0.12169 9A -> 27A 0.62303 10A -> 28A -0.43272 8B -> 26B -0.10299 9B -> 27B 0.48348 10B -> 28B -0.38812 Excited state symmetry could not be determined. Excited State 213: ?Spin -?Sym 19.6169 eV 63.20 nm f=0.0016 16A -> 29A 0.84123 16B -> 29B -0.50606 Excited state symmetry could not be determined. Excited State 214: ?Spin -?Sym 19.6579 eV 63.07 nm f=0.0063 9A -> 28A -0.19255 9B -> 28B 0.95662 10B -> 27B -0.17011 Excited state symmetry could not be determined. Excited State 215: ?Spin -?Sym 19.9420 eV 62.17 nm f=0.0143 10A -> 28A -0.11457 12A -> 29A 0.10643 14A -> 29A -0.49252 16A -> 29A 0.43083 10B -> 28B -0.14143 16B -> 29B 0.69930 Excited state symmetry could not be determined. Excited State 216: ?Spin -?Sym 19.9699 eV 62.09 nm f=0.0011 9A -> 28A -0.11354 15A -> 29A 0.96970 14B -> 29B 0.18762 Excited state symmetry could not be determined. Excited State 217: ?Spin -?Sym 19.9823 eV 62.05 nm f=0.0046 9A -> 28A 0.96528 15A -> 29A 0.11841 9B -> 28B 0.20766 Excited state symmetry could not be determined. Excited State 218: ?Spin -?Sym 19.9846 eV 62.04 nm f=0.0090 14A -> 29A 0.84042 16A -> 29A 0.21995 15B -> 29B -0.20387 16B -> 29B 0.41404 Excited state symmetry could not be determined. Excited State 219: ?Spin -?Sym 20.1120 eV 61.65 nm f=0.0038 13A -> 29A 0.97477 12B -> 29B -0.18142 Excited state symmetry could not be determined. Excited State 220: ?Spin -?Sym 20.1265 eV 61.60 nm f=0.0066 12A -> 29A 0.96578 13B -> 29B -0.21531 Excited state symmetry could not be determined. Excited State 221: ?Spin -?Sym 20.2307 eV 61.29 nm f=0.0008 15A -> 29A -0.18773 14B -> 29B 0.93970 15B -> 29B -0.24721 Excited state symmetry could not be determined. Excited State 222: ?Spin -?Sym 20.2310 eV 61.28 nm f=0.0027 14A -> 29A 0.20180 14B -> 29B 0.24765 15B -> 29B 0.93744 Excited state symmetry could not be determined. Excited State 223: ?Spin -?Sym 20.3460 eV 60.94 nm f=0.0111 12A -> 29A 0.21150 13B -> 29B 0.96337 Excited state symmetry could not be determined. Excited State 224: ?Spin -?Sym 20.3688 eV 60.87 nm f=0.0077 13A -> 29A 0.18733 12B -> 29B 0.97457 Excited state symmetry could not be determined. Excited State 225: ?Spin -?Sym 20.6170 eV 60.14 nm f=0.0110 17A -> 30A 0.98462 Excited state symmetry could not be determined. Excited State 226: ?Spin -?Sym 20.8900 eV 59.35 nm f=0.0062 8A -> 26A -0.21317 9A -> 27A 0.37231 10A -> 28A 0.41032 11A -> 29A -0.26314 16A -> 29A 0.14585 17A -> 31A -0.23684 8B -> 26B 0.19788 9B -> 27B 0.33794 10B -> 28B 0.40411 11B -> 29B -0.23201 16B -> 29B 0.17156 Excited state symmetry could not be determined. Excited State 227: ?Spin -?Sym 21.2028 eV 58.48 nm f=0.0060 10A -> 28A 0.10943 17A -> 31A 0.94618 17A -> 33A 0.11290 10B -> 28B 0.10063 11B -> 29B -0.13181 Excited state symmetry could not be determined. Excited State 228: ?Spin -?Sym 21.8651 eV 56.70 nm f=0.0008 8A -> 27A 0.70444 17A -> 33A -0.14647 8B -> 27B 0.67796 Excited state symmetry could not be determined. Excited State 229: ?Spin -?Sym 22.1434 eV 55.99 nm f=0.0049 17A -> 32A 0.99482 Excited state symmetry could not be determined. Excited State 230: ?Spin -?Sym 22.3288 eV 55.53 nm f=0.0000 8A -> 28A 0.59593 8B -> 28B 0.79527 Excited state symmetry could not be determined. Excited State 231: ?Spin -?Sym 22.3723 eV 55.42 nm f=0.0032 8A -> 27A 0.48998 11A -> 29A -0.46224 17A -> 33A 0.23203 8B -> 27B -0.37948 11B -> 29B 0.57040 Excited state symmetry could not be determined. Excited State 232: ?Spin -?Sym 22.4083 eV 55.33 nm f=0.0010 8A -> 27A -0.49821 11A -> 29A -0.45168 8B -> 27B 0.58129 11B -> 29B 0.41838 Excited state symmetry could not be determined. Excited State 233: ?Spin -?Sym 22.7884 eV 54.41 nm f=0.0099 9A -> 29A -0.11459 11A -> 29A 0.22619 17A -> 33A 0.91475 8B -> 27B 0.19250 9B -> 29B 0.15028 Excited state symmetry could not be determined. Excited State 234: ?Spin -?Sym 22.8512 eV 54.26 nm f=0.0000 8A -> 28A 0.79514 8B -> 28B -0.59384 Excited state symmetry could not be determined. Excited State 235: ?Spin -?Sym 23.5327 eV 52.69 nm f=0.0003 10A -> 29A 0.79849 10B -> 29B -0.56711 Excited state symmetry could not be determined. Excited State 236: ?Spin -?Sym 23.6805 eV 52.36 nm f=0.0001 9A -> 29A -0.11491 16A -> 30A 0.69312 9B -> 29B 0.13730 16B -> 30B -0.65411 Excited state symmetry could not be determined. Excited State 237: ?Spin -?Sym 23.7656 eV 52.17 nm f=0.0009 9A -> 29A -0.56658 17A -> 33A -0.17633 9B -> 29B 0.72495 11B -> 29B 0.16200 16B -> 30B 0.21330 Excited state symmetry could not be determined. Excited State 238: ?Spin -?Sym 23.8258 eV 52.04 nm f=0.0061 9A -> 29A 0.10159 12A -> 30A 0.19175 14A -> 30A -0.13993 16A -> 30A 0.68060 16B -> 30B 0.66494 Excited state symmetry could not be determined. Excited State 239: ?Spin -?Sym 23.9668 eV 51.73 nm f=0.0004 12A -> 30A -0.52140 14A -> 30A 0.44542 13B -> 30B 0.54738 15B -> 30B -0.35964 16B -> 30B 0.17485 Excited state symmetry could not be determined. Excited State 240: ?Spin -?Sym 24.0015 eV 51.66 nm f=0.0000 15A -> 30A 0.87277 15A -> 37A -0.10666 14B -> 30B 0.44104 Excited state symmetry could not be determined. Excited State 241: ?Spin -?Sym 24.0251 eV 51.61 nm f=0.0000 12A -> 30A 0.40131 14A -> 30A 0.72855 13B -> 30B -0.37532 15B -> 30B -0.32947 Excited state symmetry could not be determined. Excited State 242: ?Spin -?Sym 24.1041 eV 51.44 nm f=0.0001 13A -> 30A 0.73607 15A -> 30A 0.15460 17A -> 34A 0.13859 12B -> 30B -0.40351 14B -> 30B -0.46641 Excited state symmetry could not be determined. Excited State 243: ?Spin -?Sym 24.1095 eV 51.43 nm f=0.0042 10A -> 29A -0.39515 13A -> 30A 0.21442 15A -> 30A -0.31138 10B -> 29B -0.54528 12B -> 30B -0.25878 14B -> 30B 0.55621 Excited state symmetry could not be determined. Excited State 244: ?Spin -?Sym 24.1181 eV 51.41 nm f=0.0004 14A -> 30A 0.46833 15B -> 30B 0.85553 Excited state symmetry could not be determined. Excited State 245: ?Spin -?Sym 24.1191 eV 51.41 nm f=0.0037 10A -> 29A 0.41291 13A -> 30A 0.32672 15A -> 30A -0.29421 10B -> 29B 0.58235 12B -> 30B -0.13940 14B -> 30B 0.49788 Excited state symmetry could not be determined. Excited State 246: ?Spin -?Sym 24.2391 eV 51.15 nm f=0.0002 13A -> 30A 0.49415 12B -> 30B 0.84542 Excited state symmetry could not be determined. Excited State 247: ?Spin -?Sym 24.3003 eV 51.02 nm f=0.0068 13A -> 30A -0.15531 17A -> 34A 0.97264 Excited state symmetry could not be determined. Excited State 248: ?Spin -?Sym 24.3015 eV 51.02 nm f=0.0091 9A -> 29A -0.47106 11A -> 29A -0.22900 12A -> 30A 0.49102 9B -> 29B -0.28779 11B -> 29B -0.23716 13B -> 30B 0.51422 Excited state symmetry could not be determined. Excited State 249: ?Spin -?Sym 24.3128 eV 51.00 nm f=0.0083 9A -> 29A 0.50385 11A -> 29A 0.21582 12A -> 30A 0.37443 17A -> 35A 0.44808 9B -> 29B 0.30959 11B -> 29B 0.20092 13B -> 30B 0.39491 Excited state symmetry could not be determined. Excited State 250: ?Spin -?Sym 24.3404 eV 50.94 nm f=0.0006 9A -> 29A -0.19014 12A -> 30A -0.26567 16A -> 31A 0.18338 17A -> 35A 0.83250 9B -> 29B -0.20759 13B -> 30B -0.23679 Excited state symmetry could not be determined. Excited State 251: ?Spin -?Sym 24.5081 eV 50.59 nm f=0.0008 16A -> 31A -0.64839 17A -> 35A 0.22420 16B -> 31B 0.68647 Excited state symmetry could not be determined. Excited State 252: ?Spin -?Sym 24.5843 eV 50.43 nm f=0.0256 12A -> 30A 0.10831 16A -> 31A 0.70461 16B -> 31B 0.67355 Excited state symmetry could not be determined. Excited State 253: ?Spin -?Sym 24.7515 eV 50.09 nm f=0.0000 13A -> 32A -0.12460 14A -> 31A 0.71488 14A -> 35A 0.30302 15A -> 32A -0.10929 12B -> 32B 0.14603 14B -> 32B -0.12108 14B -> 34B -0.12178 15B -> 31B -0.45021 15B -> 35B -0.25359 Excited state symmetry could not be determined. Excited State 254: ?Spin -?Sym 24.8068 eV 49.98 nm f=0.0000 13A -> 31A 0.15532 14A -> 32A -0.11821 14A -> 34A -0.11896 15A -> 31A 0.87385 15A -> 35A 0.22538 12B -> 31B -0.10834 14B -> 31B 0.28844 14B -> 35B 0.10328 Excited state symmetry could not be determined. Excited State 255: ?Spin -?Sym 24.8432 eV 49.91 nm f=0.0008 11A -> 31A -0.12142 12A -> 30A 0.12993 12A -> 31A 0.66497 15A -> 32A -0.11914 17A -> 35A -0.11159 11B -> 31B 0.14351 13B -> 30B -0.14755 13B -> 31B -0.60614 14B -> 32B -0.10772 Excited state symmetry could not be determined. Excited State 256: ?Spin -?Sym 24.9013 eV 49.79 nm f=0.0000 13A -> 31A 0.71585 13A -> 35A 0.13799 15A -> 31A -0.32826 12B -> 31B -0.38788 14B -> 31B 0.39404 Excited state symmetry could not be determined. Excited State 257: ?Spin -?Sym 24.9075 eV 49.78 nm f=0.0009 13A -> 32A 0.12867 14A -> 31A 0.60301 15A -> 32A 0.23584 15A -> 34A 0.20601 14B -> 32B 0.10806 15B -> 31B 0.67645 15B -> 35B 0.10973 Excited state symmetry could not be determined. Excited State 258: ?Spin -?Sym 24.9134 eV 49.77 nm f=0.0002 13A -> 31A -0.44048 15A -> 31A -0.20408 12B -> 31B 0.16063 14B -> 31B 0.83256 14B -> 35B 0.13616 Excited state symmetry could not be determined. Excited State 259: ?Spin -?Sym 24.9729 eV 49.65 nm f=0.0003 12A -> 31A -0.20923 13A -> 32A -0.20938 15A -> 32A -0.45450 15A -> 34A -0.32125 15A -> 36A 0.11950 12B -> 32B 0.25262 14B -> 32B -0.38998 14B -> 34B -0.30565 14B -> 36B 0.10425 15B -> 31B 0.49716 Excited state symmetry could not be determined. Excited State 260: ?Spin -?Sym 25.0169 eV 49.56 nm f=0.0002 13A -> 31A 0.46210 16A -> 32A 0.11522 12B -> 31B 0.85338 Excited state symmetry could not be determined. Excited State 261: ?Spin -?Sym 25.0460 eV 49.50 nm f=0.0001 14A -> 32A 0.10736 16A -> 32A 0.69624 16A -> 34A 0.12921 16A -> 36A -0.13893 12B -> 31B -0.18116 16B -> 32B -0.62557 16B -> 34B -0.10418 16B -> 36B 0.12007 Excited state symmetry could not be determined. Excited State 262: ?Spin -?Sym 25.0553 eV 49.48 nm f=0.0093 12A -> 31A 0.64129 13B -> 31B 0.72549 Excited state symmetry could not be determined. Excited State 263: ?Spin -?Sym 25.1894 eV 49.22 nm f=0.0000 14A -> 32A 0.70400 14A -> 34A 0.32390 14A -> 36A -0.16148 15A -> 31A 0.17805 15A -> 33A 0.11208 15A -> 35A -0.22459 12B -> 31B -0.10319 14B -> 31B 0.14387 14B -> 35B -0.14339 15B -> 32B -0.39862 15B -> 34B -0.17929 16B -> 32B 0.12160 Excited state symmetry could not be determined. Excited State 264: ?Spin -?Sym 25.2115 eV 49.18 nm f=0.0035 16A -> 32A 0.64004 16A -> 36A -0.10309 15B -> 32B 0.15944 16B -> 32B 0.71860 16B -> 36B -0.10830 Excited state symmetry could not be determined. Excited State 265: ?Spin -?Sym 25.2927 eV 49.02 nm f=0.0000 13A -> 32A 0.61467 13A -> 36A -0.15796 14A -> 31A 0.17000 14A -> 33A 0.10095 14A -> 35A -0.22537 15A -> 32A -0.32879 15A -> 34A -0.25845 12B -> 32B -0.46400 12B -> 36B 0.12343 14B -> 32B -0.16369 14B -> 34B -0.15291 15B -> 31B -0.12544 15B -> 35B 0.13073 Excited state symmetry could not be determined. Excited State 266: ?Spin -?Sym 25.4242 eV 48.77 nm f=0.0002 12A -> 32A 0.65020 12A -> 34A 0.15304 12A -> 36A -0.12872 14A -> 32A -0.31707 13B -> 32B -0.38597 15B -> 32B -0.44214 15B -> 34B -0.13513 Excited state symmetry could not be determined. Excited State 267: ?Spin -?Sym 25.4394 eV 48.74 nm f=0.0002 12A -> 32A 0.38303 14A -> 32A 0.34976 14A -> 34A 0.14986 16A -> 32A -0.10422 13B -> 32B -0.40192 13B -> 34B -0.10445 15B -> 32B 0.66380 15B -> 34B 0.13591 15B -> 36B -0.11758 16B -> 32B -0.12062 Excited state symmetry could not be determined. Excited State 268: ?Spin -?Sym 25.4656 eV 48.69 nm f=0.0005 13A -> 32A 0.18767 13A -> 34A 0.13663 14A -> 31A -0.19888 14A -> 33A -0.28253 14A -> 35A 0.49722 15A -> 32A 0.45395 12B -> 32B -0.24447 14B -> 32B -0.38435 14B -> 34B -0.22321 15B -> 31B 0.10456 15B -> 33B 0.10406 15B -> 35B -0.22296 Excited state symmetry could not be determined. Excited State 269: ?Spin -?Sym 25.5170 eV 48.59 nm f=0.0262 9A -> 29A -0.20724 11A -> 29A 0.41250 13A -> 32A -0.19565 14A -> 35A -0.12203 15A -> 32A 0.17027 9B -> 29B -0.29584 11B -> 29B 0.36483 11B -> 30B -0.11138 12B -> 32B -0.12331 14B -> 32B -0.38729 15B -> 33B -0.11197 15B -> 35B 0.22196 16B -> 33B -0.14388 Excited state symmetry could not be determined. Excited State 270: ?Spin -?Sym 25.5195 eV 48.58 nm f=0.0214 9A -> 29A -0.15054 11A -> 29A 0.30622 13A -> 32A 0.21435 13A -> 34A 0.12155 14A -> 33A -0.13228 14A -> 35A 0.21676 15A -> 32A -0.23419 15A -> 34A -0.11491 16A -> 33A -0.10332 9B -> 29B -0.22204 11B -> 29B 0.26173 14B -> 32B 0.52091 15B -> 31B 0.13974 15B -> 33B 0.16831 15B -> 35B -0.33940 Excited state symmetry could not be determined. Excited State 271: ?Spin -?Sym 25.6220 eV 48.39 nm f=0.0009 12A -> 32A 0.46104 12A -> 34A 0.10438 13A -> 35A 0.13137 14A -> 34A 0.19755 15A -> 35A -0.18753 16A -> 34A -0.12971 13B -> 32B 0.76135 13B -> 36B -0.12071 15B -> 32B 0.16678 Excited state symmetry could not be determined. Excited State 272: ?Spin -?Sym 25.6499 eV 48.34 nm f=0.0002 12A -> 32A 0.33898 13A -> 33A 0.11369 13A -> 35A -0.20778 14A -> 32A 0.35118 14A -> 34A -0.38424 15A -> 31A -0.14103 15A -> 33A -0.26509 15A -> 35A 0.42795 12B -> 35B 0.15188 13B -> 32B 0.20067 14B -> 33B -0.13005 14B -> 35B 0.26074 15B -> 32B -0.15294 15B -> 34B 0.27748 Excited state symmetry could not be determined. Excited State 273: ?Spin -?Sym 25.6662 eV 48.31 nm f=0.0002 12A -> 35A 0.14346 13A -> 34A -0.33035 14A -> 33A -0.12534 14A -> 35A 0.25538 15A -> 32A -0.38955 15A -> 34A 0.49801 15A -> 36A 0.10822 16A -> 33A 0.24761 16A -> 35A -0.17085 12B -> 32B -0.23387 12B -> 34B 0.18241 14B -> 32B -0.19513 14B -> 34B 0.31384 15B -> 35B -0.16147 16B -> 33B -0.11396 Excited state symmetry could not be determined. Excited State 274: ?Spin -?Sym 25.7295 eV 48.19 nm f=0.0012 13A -> 32A 0.34084 14A -> 33A -0.13186 14A -> 35A 0.11147 15A -> 34A 0.20484 16A -> 33A -0.48145 16A -> 35A 0.36281 12B -> 32B 0.48688 12B -> 34B 0.18805 14B -> 32B -0.18758 14B -> 34B 0.21969 16B -> 33B 0.13334 16B -> 35B -0.13530 Excited state symmetry could not be determined. Excited State 275: ?Spin -?Sym 25.7612 eV 48.13 nm f=0.0005 13A -> 32A 0.42730 13A -> 34A 0.14541 15A -> 32A 0.13501 16A -> 33A 0.40130 16A -> 35A -0.25285 12B -> 32B 0.45212 15B -> 33B -0.12667 15B -> 35B 0.12607 16B -> 33B -0.40731 16B -> 35B 0.29477 Excited state symmetry could not be determined. Excited State 276: ?Spin -?Sym 25.9742 eV 47.73 nm f=0.0005 8A -> 29A -0.27318 8A -> 30A 0.12083 9A -> 31A 0.13193 11A -> 30A -0.35903 11A -> 31A 0.36992 12A -> 31A 0.13061 12A -> 35A 0.16589 13A -> 32A 0.10185 16A -> 33A -0.12598 8B -> 29B -0.25345 8B -> 30B 0.12335 9B -> 31B -0.10111 11B -> 30B 0.43179 11B -> 31B -0.42686 13B -> 31B -0.13446 13B -> 35B -0.12096 Excited state symmetry could not be determined. Excited State 277: ?Spin -?Sym 26.0417 eV 47.61 nm f=0.0000 12A -> 32A 0.10967 12A -> 34A -0.18762 13A -> 33A 0.17211 13A -> 35A -0.20035 15A -> 33A 0.43642 15A -> 35A -0.24853 16A -> 32A -0.10625 16A -> 34A 0.59038 12B -> 35B 0.12932 14B -> 35B 0.11167 15B -> 34B 0.13163 16B -> 34B -0.42260 Excited state symmetry could not be determined. Excited State 278: ?Spin -?Sym 26.0694 eV 47.56 nm f=0.0001 13A -> 33A -0.30337 13A -> 35A 0.25172 14A -> 34A 0.14770 15A -> 33A -0.38857 15A -> 35A 0.34172 16A -> 34A 0.51001 12B -> 33B 0.12731 12B -> 35B -0.14554 14B -> 33B 0.18129 14B -> 35B -0.16086 15B -> 34B -0.19681 16B -> 34B -0.34765 Excited state symmetry could not be determined. Excited State 279: ?Spin -?Sym 26.0816 eV 47.54 nm f=0.0017 8A -> 29A -0.10877 12A -> 33A 0.38022 12A -> 35A -0.35455 14A -> 33A -0.22400 15A -> 34A 0.11487 16A -> 33A 0.44739 13B -> 33B -0.20462 13B -> 35B 0.21690 15B -> 35B 0.11634 16B -> 33B 0.45492 16B -> 35B -0.25047 Excited state symmetry could not be determined. Excited State 280: ?Spin -?Sym 26.1374 eV 47.44 nm f=0.0005 12A -> 33A 0.46871 12A -> 35A -0.39982 16A -> 33A -0.18029 16A -> 35A 0.12934 13B -> 33B -0.12647 13B -> 35B 0.13410 14B -> 34B 0.27947 15B -> 33B 0.30417 15B -> 35B -0.28764 16B -> 33B -0.43246 Excited state symmetry could not be determined. Excited State 281: ?Spin -?Sym 26.1551 eV 47.40 nm f=0.0000 12A -> 34A 0.19919 13A -> 33A -0.41754 13A -> 35A 0.33146 14A -> 34A 0.12977 15A -> 33A 0.13499 15A -> 35A -0.11726 14B -> 33B -0.48419 14B -> 35B 0.51380 15B -> 32B -0.18934 15B -> 34B 0.25124 Excited state symmetry could not be determined. Excited State 282: ?Spin -?Sym 26.1965 eV 47.33 nm f=0.0009 14A -> 33A 0.33157 14A -> 35A -0.17065 15A -> 32A 0.16454 15A -> 34A -0.28521 16A -> 33A 0.21861 12B -> 34B 0.16506 13B -> 33B 0.18402 13B -> 35B -0.21618 14B -> 32B -0.16933 14B -> 34B 0.43803 15B -> 33B 0.26818 15B -> 35B -0.31425 16B -> 33B 0.39536 Excited state symmetry could not be determined. Excited State 283: ?Spin -?Sym 26.2651 eV 47.20 nm f=0.0000 7A -> 19A -0.12219 8A -> 29A 0.32242 11A -> 31A 0.13681 11A -> 33A 0.11200 12A -> 33A -0.14013 14A -> 33A -0.13665 15A -> 34A -0.11129 16A -> 33A 0.31367 16A -> 35A 0.54059 7B -> 17B -0.11578 7B -> 19B 0.10195 8B -> 29B 0.32388 11B -> 31B -0.18590 15B -> 33B 0.10793 16B -> 33B -0.17693 16B -> 35B -0.35999 Excited state symmetry could not be determined. Excited State 284: ?Spin -?Sym 26.2867 eV 47.17 nm f=0.0000 12A -> 34A 0.10855 13A -> 33A 0.44046 13A -> 35A -0.21671 14A -> 32A -0.17853 14A -> 34A 0.66582 15A -> 33A -0.33206 7B -> 18B -0.10043 14B -> 33B -0.23591 14B -> 35B 0.19674 Excited state symmetry could not be determined. Excited State 285: ?Spin -?Sym 26.3621 eV 47.03 nm f=0.0000 7A -> 18A -0.19421 10A -> 31A 0.10843 12A -> 34A 0.68020 13A -> 33A 0.33753 14A -> 34A -0.16836 16A -> 34A 0.17325 7B -> 18B 0.19623 10B -> 31B -0.10564 13B -> 34B -0.44376 Excited state symmetry could not be determined. Excited State 286: ?Spin -?Sym 26.3684 eV 47.02 nm f=0.0001 7A -> 19A -0.12124 8A -> 29A 0.22522 13A -> 34A 0.64391 14A -> 33A 0.19150 15A -> 32A -0.17868 15A -> 34A 0.32504 16A -> 33A -0.10984 7B -> 17B -0.13735 7B -> 19B 0.10988 8B -> 29B 0.21964 11B -> 31B -0.12018 12B -> 34B -0.26868 13B -> 33B 0.19369 13B -> 35B -0.14207 14B -> 32B -0.12048 14B -> 34B 0.11719 16B -> 33B 0.11678 Excited state symmetry could not be determined. Excited State 287: ?Spin -?Sym 26.3868 eV 46.99 nm f=0.0000 7A -> 18A 0.47132 7A -> 21A -0.12032 10A -> 31A -0.21032 12A -> 34A 0.36491 13A -> 33A -0.17868 13A -> 35A 0.10411 7B -> 18B -0.46629 7B -> 21B 0.11242 10B -> 29B 0.10949 10B -> 30B -0.11797 10B -> 31B 0.21913 12B -> 33B -0.32140 12B -> 35B 0.19752 14B -> 33B 0.12132 15B -> 34B 0.11822 Excited state symmetry could not be determined. Excited State 288: ?Spin -?Sym 26.4196 eV 46.93 nm f=0.0002 7A -> 19A 0.21928 8A -> 29A -0.30154 11A -> 31A -0.14919 13A -> 34A 0.33177 14A -> 33A -0.10454 15A -> 34A 0.10665 16A -> 33A 0.23152 16A -> 35A 0.32248 7B -> 17B 0.25162 7B -> 19B -0.19422 8B -> 29B -0.30024 11B -> 31B 0.18710 12B -> 34B -0.13235 13B -> 33B 0.31522 13B -> 35B -0.18298 16B -> 33B -0.26701 16B -> 35B -0.13594 Excited state symmetry could not be determined. Excited State 289: ?Spin -?Sym 26.4238 eV 46.92 nm f=0.0001 7A -> 18A 0.27605 10A -> 31A -0.11357 13A -> 33A 0.21099 14A -> 34A -0.16995 15A -> 33A 0.11773 7B -> 18B -0.28913 10B -> 31B 0.11435 12B -> 33B 0.54736 12B -> 35B -0.36926 13B -> 34B -0.23278 14B -> 33B -0.28881 15B -> 34B -0.30760 Excited state symmetry could not be determined. Excited State 290: ?Spin -?Sym 26.4463 eV 46.88 nm f=0.0010 12A -> 33A 0.43899 13A -> 34A -0.14555 14A -> 33A -0.31452 12B -> 34B 0.29281 13B -> 33B 0.57454 13B -> 35B -0.34228 14B -> 32B 0.13983 15B -> 33B -0.19378 16B -> 35B 0.11567 Excited state symmetry could not be determined. Excited State 291: ?Spin -?Sym 26.5125 eV 46.76 nm f=0.0000 12A -> 33A 0.28133 13A -> 34A -0.14926 14A -> 33A 0.71206 14A -> 35A 0.43334 16A -> 35A 0.18180 12B -> 34B 0.11454 13B -> 33B 0.10312 14B -> 34B -0.26014 15B -> 33B -0.11722 16B -> 35B -0.10348 Excited state symmetry could not be determined. Excited State 292: ?Spin -?Sym 26.5331 eV 46.73 nm f=0.0000 14A -> 34A 0.17001 15A -> 33A 0.17402 15A -> 35A 0.12562 16A -> 34A -0.11281 12B -> 33B 0.46088 12B -> 35B -0.19656 13B -> 34B 0.13703 14B -> 33B 0.46160 15B -> 32B -0.13729 15B -> 34B 0.61637 Excited state symmetry could not be determined. Excited State 293: ?Spin -?Sym 26.6062 eV 46.60 nm f=0.0001 14A -> 34A 0.19195 15A -> 31A -0.10383 15A -> 33A 0.60321 15A -> 35A 0.65095 16A -> 34A -0.11841 12B -> 33B -0.20803 13B -> 34B 0.10260 15B -> 34B -0.24239 Excited state symmetry could not be determined. Excited State 294: ?Spin -?Sym 26.6645 eV 46.50 nm f=0.0010 8A -> 29A -0.16787 9A -> 31A 0.16017 11A -> 30A 0.22332 12A -> 33A 0.40716 12A -> 35A 0.51008 16A -> 35A 0.13304 8B -> 29B -0.19981 9B -> 31B -0.14558 11B -> 30B -0.38379 12B -> 34B -0.17083 13B -> 33B -0.26877 13B -> 35B -0.19249 Excited state symmetry could not be determined. Excited State 295: ?Spin -?Sym 26.7017 eV 46.43 nm f=0.0006 15A -> 34A 0.14315 16A -> 35A -0.13620 7B -> 17B -0.12181 12B -> 34B 0.12147 13B -> 33B 0.21996 14B -> 34B -0.24917 15B -> 33B 0.76848 15B -> 35B 0.39363 Excited state symmetry could not be determined. Excited State 296: ?Spin -?Sym 26.7288 eV 46.39 nm f=0.0000 13A -> 33A 0.39222 13A -> 35A 0.51980 16A -> 34A 0.31482 17A -> 36A 0.21621 13B -> 34B 0.37839 16B -> 34B 0.45735 Excited state symmetry could not be determined. Excited State 297: ?Spin -?Sym 26.7313 eV 46.38 nm f=0.0001 7A -> 19A 0.28388 8A -> 29A 0.29885 9A -> 31A -0.11787 11A -> 30A -0.20963 12A -> 33A 0.26642 12A -> 35A 0.33252 7B -> 17B 0.39361 7B -> 19B -0.26349 8B -> 29B 0.29399 9B -> 30B -0.12214 9B -> 31B 0.12652 11B -> 30B 0.12792 15B -> 33B 0.25236 15B -> 35B 0.13346 16B -> 33B 0.11569 Excited state symmetry could not be determined. Excited State 298: ?Spin -?Sym 26.7471 eV 46.35 nm f=0.0001 13A -> 33A -0.32218 13A -> 35A -0.37989 14A -> 34A 0.17439 15A -> 33A 0.10151 15A -> 35A 0.12224 16A -> 34A 0.40459 17A -> 36A -0.12352 12B -> 35B 0.10192 13B -> 32B 0.11135 16B -> 34B 0.65527 Excited state symmetry could not be determined. Excited State 299: ?Spin -?Sym 26.8305 eV 46.21 nm f=0.0001 12A -> 34A 0.31950 17A -> 36A -0.10810 12B -> 33B 0.31538 12B -> 35B 0.29588 13B -> 34B 0.56593 14B -> 33B -0.38265 14B -> 35B -0.42828 Excited state symmetry could not be determined. Excited State 300: ?Spin -?Sym 26.8449 eV 46.19 nm f=0.0034 7A -> 19A 0.10521 9A -> 30A 0.11815 11A -> 31A 0.11312 12A -> 33A -0.21510 12A -> 35A -0.24717 13A -> 34A 0.22638 7B -> 17B 0.22836 7B -> 19B -0.12123 9B -> 30B -0.20427 11B -> 30B -0.41202 11B -> 31B -0.24143 12B -> 34B 0.47238 13B -> 33B -0.20529 13B -> 35B -0.32102 14B -> 34B -0.12588 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -308.433330392 Copying the excited state density for this state as the 1-particle RhoCI density. Leave Link 914 at Sun Apr 6 05:16:20 2008, MaxMem= 1468006400 cpu: 339.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25102 -10.33429 -4.32362 -2.83602 -2.82890 Alpha occ. eigenvalues -- -2.82724 -1.16376 -0.57548 -0.47975 -0.46397 Alpha occ. eigenvalues -- -0.44258 -0.30728 -0.30701 -0.30081 -0.30073 Alpha occ. eigenvalues -- -0.29202 -0.17627 Alpha virt. eigenvalues -- -0.07996 -0.07858 -0.01070 0.00289 0.02572 Alpha virt. eigenvalues -- 0.07963 0.08901 0.10529 0.18117 0.29564 Alpha virt. eigenvalues -- 0.31827 0.48250 0.62452 0.65238 0.68555 Alpha virt. eigenvalues -- 0.71027 0.77891 0.78039 0.87450 0.88656 Alpha virt. eigenvalues -- 1.02126 1.64828 2.53200 Beta occ. eigenvalues -- -19.24787 -10.33010 -4.32275 -2.83634 -2.82824 Beta occ. eigenvalues -- -2.82645 -1.15720 -0.56672 -0.46577 -0.46050 Beta occ. eigenvalues -- -0.42557 -0.30481 -0.30383 -0.29850 -0.29845 Beta occ. eigenvalues -- -0.28758 Beta virt. eigenvalues -- -0.10364 -0.07276 -0.05359 0.00164 0.00991 Beta virt. eigenvalues -- 0.03032 0.08766 0.10023 0.11799 0.18905 Beta virt. eigenvalues -- 0.30611 0.32128 0.49323 0.62863 0.65679 Beta virt. eigenvalues -- 0.68854 0.72040 0.79272 0.79419 0.88611 Beta virt. eigenvalues -- 0.89969 1.03456 1.65297 2.54142 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.25102 -10.33429 -4.32362 -2.83602 -2.82890 1 1 Cu 1S 0.00019 0.00102 1.00181 0.00267 0.00000 2 2S 0.00026 0.00161 0.00840 0.00653 0.00000 3 3S -0.00011 0.00090 -0.00275 -0.00010 0.00000 4 4PX -0.00001 0.00005 -0.00113 -0.43727 0.77234 5 4PY 0.00001 -0.00009 0.00146 0.68500 0.61493 6 4PZ 0.00000 0.00010 -0.00019 -0.57791 0.14451 7 5PX -0.00011 0.00080 -0.00047 -0.00538 0.01368 8 5PY 0.00009 -0.00135 0.00087 0.00807 0.01089 9 5PZ 0.00018 0.00150 -0.00118 -0.00560 0.00256 10 6PX -0.00009 -0.00007 0.00020 0.00195 -0.00473 11 6PY 0.00013 0.00014 -0.00036 -0.00286 -0.00376 12 6PZ -0.00009 -0.00018 0.00047 0.00179 -0.00088 13 7D 0 -0.00001 -0.00002 -0.00018 -0.00064 -0.00005 14 7D+1 0.00001 0.00001 0.00089 0.00015 -0.00023 15 7D-1 -0.00001 -0.00001 -0.00122 -0.00005 -0.00001 16 7D+2 0.00000 -0.00001 -0.00039 -0.00015 -0.00090 17 7D-2 -0.00001 -0.00002 -0.00070 -0.00054 0.00023 18 8D 0 0.00006 0.00018 -0.00004 0.00062 0.00009 19 8D+1 -0.00009 0.00011 -0.00005 0.00070 0.00031 20 8D-1 0.00011 -0.00023 0.00008 -0.00127 0.00020 21 8D+2 0.00004 -0.00005 0.00001 -0.00033 0.00025 22 8D-2 0.00009 -0.00006 0.00000 -0.00051 -0.00011 23 2 C 1S 0.00009 0.99767 -0.00029 0.00158 0.00000 24 2S -0.00006 0.01417 -0.00065 -0.00053 0.00000 25 3S 0.00236 -0.00583 0.00184 -0.00775 0.00000 26 4PX -0.00006 0.00208 -0.00012 0.00154 0.00049 27 4PY 0.00009 -0.00265 0.00024 -0.00309 0.00039 28 4PZ 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0.09614 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00397 2 2S 0.00543 0.05520 3 3S -0.00210 0.01672 0.01215 4 4PX -0.00113 -0.00722 -0.00048 0.99615 5 4PY 0.00180 0.01283 0.00109 -0.00072 0.99712 6 4PZ -0.00163 -0.01602 -0.00209 0.00103 -0.00193 7 5PX -0.00101 0.00555 0.00102 0.01558 0.00247 8 5PY 0.00174 -0.01181 -0.00298 0.00258 0.01246 9 5PZ -0.00199 0.02064 0.00726 -0.00337 0.00610 10 6PX 0.00034 0.00069 0.00115 -0.00569 -0.00045 11 6PY -0.00062 -0.00115 -0.00188 -0.00050 -0.00508 12 6PZ 0.00079 0.00120 0.00186 0.00075 -0.00129 13 7D 0 -0.00344 -0.04788 -0.03068 0.00103 -0.00271 14 7D+1 -0.00091 -0.03054 -0.03223 -0.00250 -0.00149 15 7D-1 0.00244 0.06269 0.05923 -0.00124 -0.00038 16 7D+2 0.00022 0.01383 0.01506 -0.00141 -0.00131 17 7D-2 -0.00065 0.01575 0.02218 0.00135 0.00017 18 8D 0 -0.00144 -0.01507 -0.00972 0.00000 -0.00023 19 8D+1 -0.00076 -0.00938 -0.01055 -0.00063 0.00027 20 8D-1 0.00156 0.01945 0.01930 0.00031 -0.00074 21 8D+2 0.00026 0.00431 0.00496 0.00005 -0.00025 22 8D-2 0.00002 0.00499 0.00745 0.00027 -0.00023 23 2 C 1S 0.00454 -0.03034 0.00173 0.00327 -0.00599 24 2S -0.00909 0.06641 -0.00412 -0.00774 0.01410 25 3S -0.00559 0.09053 0.01093 -0.00584 0.01210 26 4PX 0.00079 -0.05149 -0.01793 0.00165 -0.00858 27 4PY -0.00248 0.07170 0.02148 -0.00715 0.00957 28 4PZ 0.00631 -0.02996 0.00443 0.00483 -0.00829 29 5PX -0.00046 -0.00344 0.00056 -0.00192 -0.00048 30 5PY 0.00082 0.00532 -0.00095 -0.00016 -0.00210 31 5PZ -0.00103 -0.00423 0.00104 -0.00120 0.00180 32 3 O 1S -0.00030 0.00537 -0.00250 -0.00070 0.00130 33 2S 0.00098 -0.01448 0.00453 0.00236 -0.00412 34 3S 0.00374 -0.01063 0.01137 0.00104 -0.00239 35 4PX 0.00036 0.03038 0.02101 -0.00587 0.00233 36 4PY -0.00219 -0.03762 -0.02873 -0.00057 -0.00650 37 4PZ 0.00740 -0.00226 0.01001 0.00494 -0.00779 38 5PX -0.00015 0.00718 0.00490 -0.00126 -0.00046 39 5PY -0.00072 -0.00945 -0.00694 -0.00172 0.00000 40 5PZ 0.00386 0.00183 0.00338 0.00374 -0.00579 6 7 8 9 10 6 4PZ 0.99849 7 5PX -0.00290 0.00106 8 5PY 0.00551 -0.00125 0.00300 9 5PZ 0.00905 0.00189 -0.00432 0.00872 10 6PX 0.00053 -0.00013 -0.00013 0.00053 0.00034 11 6PY -0.00101 0.00001 0.00005 -0.00083 -0.00022 12 6PZ -0.00450 -0.00008 -0.00007 0.00058 0.00020 13 7D 0 0.00047 0.00020 0.00412 -0.00744 0.00030 14 7D+1 0.00157 0.00151 0.00962 -0.01371 -0.00793 15 7D-1 -0.00333 0.00727 -0.00899 0.02438 0.00169 16 7D+2 -0.00119 0.00329 -0.00217 0.00662 -0.00258 17 7D-2 -0.00137 0.00261 -0.00778 0.00913 0.00565 18 8D 0 0.00029 0.00009 0.00124 -0.00212 0.00011 19 8D+1 -0.00005 0.00056 0.00298 -0.00421 -0.00265 20 8D-1 -0.00013 0.00225 -0.00268 0.00750 0.00060 21 8D+2 0.00001 0.00106 -0.00063 0.00208 -0.00083 22 8D-2 0.00016 0.00080 -0.00248 0.00298 0.00191 23 2 C 1S 0.00800 -0.00391 0.00707 -0.00923 0.00117 24 2S -0.01866 0.01015 -0.01778 0.02145 -0.00319 25 3S -0.02028 0.01068 -0.02122 0.03322 -0.00117 26 4PX 0.01091 -0.00130 0.01168 -0.02389 -0.00075 27 4PY -0.01592 0.00726 -0.01309 0.03199 0.00314 28 4PZ 0.00632 -0.00505 0.00833 -0.00495 0.00070 29 5PX 0.00015 -0.00021 0.00175 -0.00124 0.00017 30 5PY 0.00011 0.00164 -0.00152 0.00174 -0.00043 31 5PZ -0.00352 -0.00077 0.00115 0.00019 0.00032 32 3 O 1S -0.00179 0.00046 -0.00060 0.00010 -0.00154 33 2S 0.00493 -0.00154 0.00220 -0.00115 0.00316 34 3S 0.00461 -0.00258 0.00250 0.00313 0.00467 35 4PX -0.00740 0.00339 -0.00288 0.01629 0.00725 36 4PY 0.00770 0.00207 0.00668 -0.02185 -0.00275 37 4PZ 0.00137 -0.00476 0.00458 0.01008 0.00101 38 5PX -0.00165 0.00135 -0.00078 0.00366 0.00252 39 5PY 0.00098 0.00044 0.00213 -0.00537 -0.00021 40 5PZ 0.00271 -0.00152 0.00114 0.00470 0.00017 11 12 13 14 15 11 6PY 0.00055 12 6PZ -0.00031 0.00044 13 7D 0 -0.00109 -0.00926 0.75355 14 7D+1 0.00135 -0.00433 -0.00350 0.75067 15 7D-1 -0.00983 0.00788 0.00345 0.00694 0.74432 16 7D+2 -0.00594 0.00073 -0.00438 -0.00739 -0.01403 17 7D-2 -0.00361 0.00128 -0.00480 0.01440 -0.00974 18 8D 0 -0.00039 -0.00297 0.24381 -0.00097 0.00159 19 8D+1 0.00049 -0.00145 -0.00067 0.24351 0.00212 20 8D-1 -0.00330 0.00260 0.00097 0.00235 0.24113 21 8D+2 -0.00199 0.00025 -0.00082 -0.00096 -0.00340 22 8D-2 -0.00126 0.00047 -0.00091 0.00358 -0.00264 23 2 C 1S -0.00186 0.00167 -0.00224 -0.00146 0.00305 24 2S 0.00506 -0.00450 0.00822 0.00151 -0.00528 25 3S 0.00184 -0.00160 -0.02182 0.00031 0.00786 26 4PX 0.00379 -0.00209 -0.00562 0.03588 0.01929 27 4PY -0.00262 0.00239 0.02204 0.02888 0.00521 28 4PZ -0.00111 0.00287 0.02227 -0.02808 0.04836 29 5PX -0.00048 0.00053 -0.01333 0.03321 0.00884 30 5PY 0.00061 -0.00079 0.02557 0.01034 0.01897 31 5PZ -0.00053 0.00041 0.02803 -0.00391 0.00574 32 3 O 1S 0.00208 -0.00064 -0.00346 -0.00063 0.00206 33 2S -0.00425 0.00120 0.00672 0.00293 -0.00619 34 3S -0.00653 0.00281 0.03582 0.00013 -0.01332 35 4PX -0.00350 0.00422 -0.01009 -0.03575 -0.01306 36 4PY 0.00994 -0.00525 0.00255 -0.02678 -0.01648 37 4PZ -0.00122 0.00505 -0.04211 0.01847 -0.02818 38 5PX -0.00039 0.00094 -0.00683 -0.02876 -0.01085 39 5PY 0.00290 -0.00106 -0.00053 -0.02009 -0.01504 40 5PZ -0.00010 0.00186 -0.02989 0.01190 -0.01787 16 17 18 19 20 16 7D+2 0.75661 17 7D-2 -0.00026 0.75701 18 8D 0 -0.00040 0.00001 0.07897 19 8D+1 -0.00070 0.00336 -0.00008 0.07910 20 8D-1 -0.00322 -0.00291 0.00032 0.00055 0.07843 21 8D+2 0.24674 -0.00039 0.00003 0.00020 -0.00059 22 8D-2 -0.00044 0.24628 0.00017 0.00067 -0.00067 23 2 C 1S 0.00073 0.00102 -0.00158 -0.00204 0.00360 24 2S -0.00069 0.00032 0.00488 0.00424 -0.00805 25 3S 0.00009 -0.00351 -0.00569 0.00244 -0.00132 26 4PX 0.02859 -0.02000 -0.00209 0.01138 0.00569 27 4PY 0.02278 -0.01056 0.00667 0.00846 0.00269 28 4PZ 0.02347 0.03811 0.00959 -0.00698 0.01163 29 5PX 0.01725 -0.02404 -0.00463 0.01030 0.00361 30 5PY 0.02280 0.00764 0.00857 0.00384 0.00529 31 5PZ 0.00838 0.01171 0.00949 -0.00093 0.00125 32 3 O 1S 0.00014 -0.00071 -0.00241 -0.00082 0.00208 33 2S -0.00068 0.00139 0.00511 0.00206 -0.00477 34 3S 0.00012 0.00739 0.01366 -0.00011 -0.00483 35 4PX -0.03199 0.01729 -0.00475 -0.01500 -0.00054 36 4PY -0.02588 0.01579 0.00127 -0.00693 -0.00982 37 4PZ -0.02123 -0.03974 -0.01007 0.00934 -0.01553 38 5PX -0.02122 0.01403 -0.00246 -0.01023 -0.00292 39 5PY -0.01864 0.00799 -0.00046 -0.00649 -0.00551 40 5PZ -0.01290 -0.02113 -0.00815 0.00537 -0.00866 21 22 23 24 25 21 8D+2 0.08049 22 8D-2 -0.00021 0.08017 23 2 C 1S 0.00094 0.00143 1.04473 24 2S -0.00192 -0.00252 -0.09499 0.24292 25 3S -0.00094 -0.00244 -0.09236 0.18715 0.19832 26 4PX 0.00927 -0.00723 0.01015 -0.00966 -0.08098 27 4PY 0.00804 -0.00223 -0.01550 0.01717 0.11273 28 4PZ 0.00678 0.01148 0.01174 -0.02146 -0.04699 29 5PX 0.00592 -0.00754 0.01011 -0.02311 -0.01356 30 5PY 0.00728 0.00212 -0.01371 0.03039 0.01844 31 5PZ 0.00263 0.00375 0.00432 -0.00582 -0.00605 32 3 O 1S 0.00035 0.00012 0.00588 -0.00526 0.01289 33 2S -0.00078 -0.00010 -0.01068 0.00703 -0.02940 34 3S 0.00013 0.00301 0.01345 -0.05527 -0.04366 35 4PX -0.00919 0.00803 0.03514 -0.09190 0.00225 36 4PY -0.00973 0.00274 -0.04374 0.11499 -0.00743 37 4PZ -0.00825 -0.01409 -0.00163 0.00172 0.01962 38 5PX -0.00672 0.00509 0.00613 -0.01527 0.00077 39 5PY -0.00629 0.00225 -0.00630 0.01639 -0.00482 40 5PZ -0.00483 -0.00748 -0.00593 0.01182 0.01640 26 27 28 29 30 26 4PX 0.20829 27 4PY -0.06852 0.25313 28 4PZ 0.02554 -0.03653 0.17748 29 5PX 0.01723 0.02017 -0.00416 0.00881 30 5PY 0.01981 0.00634 0.00553 -0.00028 0.00854 31 5PZ -0.00261 0.00360 0.03118 -0.00065 0.00120 32 3 O 1S -0.02048 0.02717 -0.00618 0.00050 -0.00055 33 2S 0.04926 -0.06515 0.01403 0.00132 -0.00187 34 3S -0.00005 -0.00157 0.00696 0.00821 -0.01136 35 4PX 0.05334 0.24526 -0.04500 0.04053 0.00053 36 4PY 0.24674 -0.08370 0.06003 0.00051 0.04015 37 4PZ -0.05127 0.06791 0.22523 -0.00041 0.00019 38 5PX 0.04270 0.06606 -0.01264 0.01204 0.00341 39 5PY 0.06782 0.00375 0.01716 0.00335 0.01010 40 5PZ -0.02015 0.02659 0.08748 -0.00081 0.00072 31 32 33 34 35 31 5PZ 0.00685 32 3 O 1S -0.00029 1.05908 33 2S 0.00090 -0.12947 0.30164 34 3S 0.00447 -0.12182 0.25891 0.25870 35 4PX -0.00049 -0.01176 0.02184 0.08810 0.40721 36 4PY 0.00029 0.01496 -0.02709 -0.11472 -0.00655 37 4PZ 0.04225 -0.00080 -0.00143 0.01742 0.01009 38 5PX -0.00108 -0.01182 0.02802 0.03722 0.13442 39 5PY 0.00106 0.01519 -0.03578 -0.04818 0.03483 40 5PZ 0.01582 -0.00150 0.00251 0.00614 -0.00019 36 37 38 39 40 36 4PY 0.41496 37 4PZ -0.01213 0.40157 38 5PX 0.03596 -0.00498 0.05037 39 5PY 0.11688 0.00641 0.02004 0.03999 40 5PZ 0.00039 0.16146 -0.00244 0.00307 0.06587 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00870 2 2S -0.00581 0.33730 3 3S 0.00090 0.14303 0.14072 4 4PX 0.00000 0.00000 0.00000 1.99212 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99405 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00428 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00333 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00036 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00032 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00026 -0.00089 -0.00159 0.00002 24 2S -0.00040 0.00356 0.01174 0.02006 -0.00039 25 3S -0.00193 0.00621 0.02331 0.04950 -0.00001 26 4PX -0.00037 -0.00096 0.00231 0.00586 -0.00025 27 4PY -0.00085 0.00115 -0.00170 0.01138 0.00009 28 4PZ 0.00001 -0.00007 -0.00166 -0.00017 -0.00006 29 5PX -0.00003 -0.00066 0.00072 0.00105 0.00003 30 5PY 0.00008 0.00032 -0.00023 -0.00074 -0.00004 31 5PZ 0.00035 -0.00101 -0.00527 0.00675 -0.00014 32 3 O 1S 0.00000 0.00001 0.00002 0.00002 -0.00003 33 2S 0.00000 -0.00019 -0.00046 -0.00031 0.00041 34 3S 0.00001 -0.00087 -0.00197 -0.00095 0.00128 35 4PX 0.00000 -0.00001 -0.00044 -0.00123 0.00027 36 4PY 0.00000 0.00010 -0.00052 -0.00193 -0.00008 37 4PZ 0.00000 0.00047 0.00131 0.00028 0.00001 38 5PX 0.00002 0.00009 -0.00097 -0.00211 0.00055 39 5PY 0.00001 0.00005 -0.00073 -0.00259 -0.00005 40 5PZ -0.00003 0.00113 0.00360 0.00027 0.00008 11 12 13 14 15 11 6PY 0.00144 12 6PZ 0.00000 0.00151 13 7D 0 0.00000 0.00000 1.51214 14 7D+1 0.00000 0.00000 0.00000 1.49256 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.48153 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.14713 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14623 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14499 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00006 0.00005 0.00000 0.00000 0.00000 24 2S -0.00101 -0.00080 0.00000 0.00001 0.00004 25 3S 0.00019 0.00107 -0.00044 0.00000 -0.00042 26 4PX 0.00012 0.00011 -0.00003 0.00004 0.00036 27 4PY -0.00053 0.00020 0.00035 0.00070 -0.00021 28 4PZ -0.00018 0.00074 -0.00003 0.00075 0.00238 29 5PX -0.00002 -0.00002 0.00022 0.00077 0.00016 30 5PY 0.00048 -0.00019 0.00082 0.00021 -0.00003 31 5PZ -0.00045 0.00173 0.00042 0.00006 0.00020 32 3 O 1S -0.00007 -0.00001 0.00000 0.00000 0.00000 33 2S 0.00083 0.00014 0.00000 0.00000 0.00000 34 3S 0.00265 0.00066 -0.00001 0.00000 0.00002 35 4PX -0.00012 -0.00011 0.00000 0.00000 0.00000 36 4PY 0.00014 -0.00018 0.00000 0.00000 0.00000 37 4PZ 0.00004 0.00003 0.00000 0.00000 0.00000 38 5PX -0.00012 -0.00017 0.00000 0.00007 -0.00005 39 5PY 0.00028 -0.00021 0.00000 -0.00012 0.00012 40 5PZ 0.00026 -0.00018 -0.00006 -0.00004 -0.00012 16 17 18 19 20 16 7D+2 1.50725 17 7D-2 0.00000 1.50572 18 8D 0 0.00000 0.00000 0.16169 19 8D+1 0.00000 0.00000 0.00000 0.16179 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16063 21 8D+2 0.14794 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14751 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00001 -0.00008 -0.00022 24 2S 0.00000 0.00001 0.00037 0.00086 0.00263 25 3S 0.00000 0.00011 -0.00130 0.00038 -0.00030 26 4PX 0.00039 0.00001 -0.00002 0.00128 0.00102 27 4PY 0.00001 0.00017 0.00129 0.00208 -0.00075 28 4PZ 0.00037 0.00098 0.00063 0.00173 0.00519 29 5PX 0.00038 0.00046 0.00078 0.00301 0.00059 30 5PY 0.00042 -0.00001 0.00275 0.00070 0.00036 31 5PZ 0.00011 0.00023 0.00215 0.00008 0.00024 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 -0.00001 0.00001 0.00005 34 3S 0.00000 -0.00001 -0.00012 0.00000 0.00034 35 4PX 0.00000 0.00000 0.00000 0.00009 0.00000 36 4PY 0.00000 0.00000 0.00000 -0.00009 0.00017 37 4PZ 0.00000 0.00000 -0.00004 -0.00008 -0.00020 38 5PX -0.00008 0.00004 0.00003 0.00038 -0.00031 39 5PY 0.00003 -0.00006 0.00000 -0.00084 0.00085 40 5PZ -0.00004 -0.00013 -0.00047 -0.00033 -0.00085 21 22 23 24 25 21 8D+2 0.16379 22 8D-2 0.00000 0.16307 23 2 C 1S -0.00002 -0.00006 2.09286 24 2S 0.00020 0.00057 -0.04999 0.51173 25 3S 0.00008 0.00057 -0.03591 0.32876 0.45740 26 4PX 0.00173 0.00062 0.00000 0.00000 0.00000 27 4PY 0.00068 0.00026 0.00000 0.00000 0.00000 28 4PZ 0.00117 0.00327 0.00000 0.00000 0.00000 29 5PX 0.00137 0.00181 0.00000 0.00000 0.00000 30 5PY 0.00170 0.00007 0.00000 0.00000 0.00000 31 5PZ 0.00033 0.00074 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00025 0.00160 33 2S 0.00000 0.00000 -0.00026 0.00214 -0.01990 34 3S 0.00000 -0.00019 0.00224 -0.04750 -0.05864 35 4PX -0.00007 0.00006 -0.00180 0.02771 -0.00318 36 4PY 0.00004 -0.00004 -0.00307 0.04712 -0.00414 37 4PZ -0.00005 -0.00019 -0.00008 0.00117 0.00071 38 5PX -0.00062 0.00025 -0.00082 0.00784 -0.00541 39 5PY 0.00006 -0.00031 -0.00138 0.01362 -0.00687 40 5PZ -0.00029 -0.00100 -0.00002 0.00052 0.00132 26 27 28 29 30 26 4PX 0.44717 27 4PY 0.00000 0.52483 28 4PZ 0.00000 0.00000 0.42541 29 5PX 0.02114 0.00000 0.00000 0.01837 30 5PY 0.00000 0.00623 0.00000 0.00000 0.01775 31 5PZ 0.00000 0.00000 0.06287 0.00000 0.00000 32 3 O 1S -0.00176 -0.00299 -0.00008 0.00005 0.00010 33 2S 0.02221 0.03772 0.00091 0.00066 0.00089 34 3S 0.00208 0.00296 -0.00030 0.00637 0.00999 35 4PX -0.00116 0.11141 0.00209 0.00885 0.00003 36 4PY 0.11155 0.02283 0.00443 0.00030 0.00545 37 4PZ 0.00218 0.00458 0.05813 -0.00009 0.00007 38 5PX 0.01379 0.03595 0.00034 0.00986 0.00130 39 5PY 0.03605 0.00019 0.00134 0.00163 0.00666 40 5PZ 0.00041 0.00145 0.04536 -0.00012 0.00019 31 32 33 34 35 31 5PZ 0.05563 32 3 O 1S 0.00001 2.11843 33 2S -0.00012 -0.07095 0.60670 34 3S -0.00029 -0.04481 0.41132 0.52259 35 4PX -0.00027 0.00000 0.00000 0.00000 0.82435 36 4PY -0.00023 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00527 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00034 0.00000 0.00000 0.00000 0.13777 39 5PY -0.00017 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00532 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.83306 37 4PZ 0.00000 0.87715 38 5PX 0.00000 0.00000 0.10247 39 5PY 0.11803 0.00000 0.00000 0.07946 40 5PZ 0.00000 0.18537 0.00000 0.00000 0.16201 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00347 1.00171 1.00176 -0.00005 2 2S 0.58009 0.45262 0.12747 0.32515 3 3S 0.26748 0.23873 0.02875 0.20998 4 4PX 1.99542 0.99767 0.99775 -0.00008 5 4PY 1.99548 0.99770 0.99779 -0.00009 6 4PZ 1.99600 0.99798 0.99801 -0.00003 7 5PX 0.01685 0.00916 0.00769 0.00146 8 5PY 0.04782 0.03061 0.01721 0.01340 9 5PZ 0.15345 0.11765 0.03580 0.08186 10 6PX 0.00220 0.00133 0.00088 0.00045 11 6PY 0.00489 0.00365 0.00124 0.00242 12 6PZ 0.00852 0.00820 0.00032 0.00787 13 7D 0 1.66053 0.83344 0.82709 0.00635 14 7D+1 1.64123 0.81691 0.82432 -0.00742 15 7D-1 1.62896 0.81170 0.81726 -0.00556 16 7D+2 1.65678 0.82592 0.83086 -0.00494 17 7D-2 1.65505 0.82386 0.83119 -0.00733 18 8D 0 0.31486 0.15907 0.15579 0.00329 19 8D+1 0.31722 0.16120 0.15602 0.00518 20 8D-1 0.31443 0.15953 0.15490 0.00463 21 8D+2 0.31804 0.16101 0.15703 0.00399 22 8D-2 0.31701 0.16063 0.15638 0.00425 23 2 C 1S 1.99842 0.99923 0.99918 0.00005 24 2S 0.88191 0.45604 0.42587 0.03017 25 3S 0.72880 0.37486 0.35394 0.02092 26 4PX 0.66773 0.34954 0.31820 0.03134 27 4PY 0.76921 0.39292 0.37629 0.01664 28 4PZ 0.64408 0.36559 0.27849 0.08710 29 5PX 0.07634 0.03858 0.03777 0.00081 30 5PY 0.06293 0.03281 0.03012 0.00269 31 5PZ 0.17595 0.13026 0.04569 0.08457 32 3 O 1S 1.99922 0.99960 0.99961 -0.00001 33 2S 0.99258 0.49799 0.49459 0.00339 34 3S 0.81542 0.40639 0.40903 -0.00263 35 4PX 1.10386 0.55629 0.54757 0.00872 36 4PY 1.13119 0.56668 0.56451 0.00217 37 4PZ 1.13278 0.60412 0.52866 0.07546 38 5PX 0.30136 0.14828 0.15309 -0.00481 39 5PY 0.24367 0.12002 0.12365 -0.00363 40 5PZ 0.37874 0.19051 0.18824 0.00227 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.638769 0.272962 -0.015943 2 C 0.272962 5.217360 0.515064 3 O -0.015943 0.515064 7.599705 Mulliken atomic charges: 1 1 Cu 0.104212 2 C -0.005386 3 O -0.098827 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.104212 2 C -0.005386 3 O -0.098827 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649393 -0.000172 -0.004438 2 C -0.000172 0.366425 -0.091957 3 O -0.004438 -0.091957 0.177318 Mulliken atomic spin densities: 1 1 Cu 0.644783 2 C 0.274295 3 O 0.080922 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 642.7293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7012 Y= 0.8846 Z= -0.0171 Tot= 1.1289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2170 YY= -24.9334 ZZ= -26.0618 XY= -0.5005 XZ= -0.3765 YZ= 1.0580 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1870 YY= -0.5293 ZZ= -1.6577 XY= -0.5005 XZ= -0.3765 YZ= 1.0580 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 122.2347 YYY= -30.9433 ZZZ= 24.9095 XYY= 41.8637 XXY= -10.1740 XXZ= 8.1685 XZZ= 46.2675 YZZ= -12.9464 YYZ= 7.5345 XYZ= -1.1584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -507.8202 YYYY= -171.4142 ZZZZ= -139.3190 XXXY= 90.1187 XXXZ= -69.3923 YYYX= 91.0679 YYYZ= 60.4210 ZZZX= -74.6046 ZZZY= 61.9676 XXYY= -112.2955 XXZZ= -117.6960 YYZZ= -54.6881 XXYZ= 21.1363 YYXZ= -24.5997 ZZXY= 36.3100 N-N= 7.937699816420D+01 E-N=-9.048315415125D+02 KE= 2.402442588825D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.25102 29.12362 2 O -10.33429 15.96899 3 O -4.32362 2.68750 4 O -2.83602 5.08706 5 O -2.82890 5.09255 6 O -2.82724 5.09239 7 O -1.16376 2.84001 8 O -0.57548 2.49118 9 O -0.47975 2.09555 10 O -0.46397 2.00612 11 O -0.44258 2.21613 12 O -0.30728 9.01958 13 O -0.30701 8.97719 14 O -0.30081 9.29159 15 O -0.30073 9.29154 16 O -0.29202 8.16639 17 O -0.17627 1.02575 18 V -0.07996 1.75654 19 V -0.07858 1.66810 20 V -0.01070 0.36874 21 V 0.00289 0.62695 22 V 0.02572 0.36661 23 V 0.07963 0.33414 24 V 0.08901 0.47649 25 V 0.10529 0.52283 26 V 0.18117 1.50598 27 V 0.29564 1.52058 28 V 0.31827 1.33699 29 V 0.48250 2.31259 30 V 0.62452 2.26828 31 V 0.65238 3.30169 32 V 0.68555 2.96637 33 V 0.71027 3.08673 34 V 0.77891 4.34494 35 V 0.78039 4.30243 36 V 0.87450 4.09208 37 V 0.88656 4.31387 38 V 1.02126 4.45441 39 V 1.64828 3.95728 40 V 2.53200 1.63989 Orbital energies and kinetic energies (beta): 1 2 1 O -19.24787 29.12617 2 O -10.33010 15.97125 3 O -4.32275 2.68770 4 O -2.83634 5.08823 5 O -2.82824 5.09320 6 O -2.82645 5.09322 7 O -1.15720 2.83055 8 O -0.56672 2.50233 9 O -0.46577 2.14385 10 O -0.46050 2.00985 11 O -0.42557 2.23435 12 O -0.30481 9.03134 13 O -0.30383 9.07779 14 O -0.29850 9.36011 15 O -0.29845 9.35496 16 O -0.28758 8.16622 17 V -0.10364 0.98425 18 V -0.07276 1.78394 19 V -0.05359 1.51748 20 V 0.00164 0.45614 21 V 0.00991 0.54067 22 V 0.03032 0.35083 23 V 0.08766 0.36776 24 V 0.10023 0.51062 25 V 0.11799 0.52366 26 V 0.18905 1.43508 27 V 0.30611 1.54264 28 V 0.32128 1.33968 29 V 0.49323 2.30729 30 V 0.62863 2.27783 31 V 0.65679 3.32952 32 V 0.68854 2.92751 33 V 0.72040 3.10324 34 V 0.79272 4.29477 35 V 0.79419 4.25448 36 V 0.88611 4.07606 37 V 0.89969 4.28390 38 V 1.03456 4.41625 39 V 1.65297 3.96587 40 V 2.54142 1.63703 Total kinetic energy from orbitals= 2.402442588825D+02 Leave Link 601 at Sun Apr 6 05:16:21 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\SP\UTD-B3LYP-FC\LANL2DZ\C1Cu1O1(2)\ZNAMESKI\06-Ap r-2008\0\\#P B3LYP/LANL2DZ TD(Root=300) nosymm Pop=Full\\Cu1COTD\\0,2\ Cu,0,-2.199361,1.156995,-0.920151\C,0,-1.528432,-0.018276,0.496504\O,0 ,-0.813814,-0.949849,0.642148\\Version=IA64L-G03RevE.01\HF=-309.419862 3\S2=0.754619\S2-1=0.\S2A=0.750006\RMSD=2.589e-09\Thermal=0.\PG=CS [SG (C1Cu1O1)]\\@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 2 minutes 18.2 seconds. File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 03 at Sun Apr 6 05:16:22 2008.