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/344890/Gau-6188.inp -scrdir=/scratch/batch/344890/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 6213. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 10-May-2008 ****************************************** %chk=Cu1COTDp2.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 Sat May 10 07:36:09 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) --------- Cu1COTDp2 --------- Symbolic Z-matrix: Charge = 2 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 Sat May 10 07:36:09 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -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+,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 Sat May 10 07:36:10 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 16 alpha electrons 15 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 Sat May 10 07:36:10 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 Sat May 10 07:36:11 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l308.exe) Leave Link 308 at Sat May 10 07:36:11 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 07:36:11 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.133115145217 of initial guess= 0.7500 Leave Link 401 at Sat May 10 07:36:12 2008, MaxMem= 1468006400 cpu: 0.6 (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= -308.293808860599 DIIS: error= 7.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.293808860599 IErMin= 1 ErrMin= 7.71D-02 ErrMax= 7.71D-02 EMaxC= 1.00D-01 BMatC= 8.36D-01 BMatP= 8.36D-01 IDIUse=3 WtCom= 2.29D-01 WtEn= 7.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.242 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 GapD= 0.034 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.40D-02 MaxDP=3.11D-01 OVMax= 3.80D-01 Cycle 2 Pass 1 IDiag 1: E= -308.340799776273 Delta-E= -0.046990915674 Rises=F Damp=T DIIS: error= 5.15D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.340799776273 IErMin= 2 ErrMin= 5.15D-02 ErrMax= 5.15D-02 EMaxC= 1.00D-01 BMatC= 3.16D-01 BMatP= 8.36D-01 IDIUse=3 WtCom= 4.85D-01 WtEn= 5.15D-01 Coeff-Com: -0.126D+01 0.226D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.611D+00 0.161D+01 Gap= 0.284 Goal= None Shift= 0.000 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.00D-02 MaxDP=1.45D-01 DE=-4.70D-02 OVMax= 2.32D-01 Cycle 3 Pass 1 IDiag 1: E= -308.404809684342 Delta-E= -0.064009908068 Rises=F Damp=F DIIS: error= 5.95D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -308.404809684342 IErMin= 2 ErrMin= 5.15D-02 ErrMax= 5.95D-02 EMaxC= 1.00D-01 BMatC= 3.61D-01 BMatP= 3.16D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.294D+00 0.633D-02 0.700D+00 Coeff: 0.294D+00 0.633D-02 0.700D+00 Gap= 0.470 Goal= None Shift= 0.000 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.04D-02 MaxDP=2.01D-01 DE=-6.40D-02 OVMax= 2.95D-01 Cycle 4 Pass 1 IDiag 1: E= -308.390182015231 Delta-E= 0.014627669110 Rises=F Damp=F DIIS: error= 5.21D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -308.404809684342 IErMin= 2 ErrMin= 5.15D-02 ErrMax= 5.21D-02 EMaxC= 1.00D-01 BMatC= 3.60D-01 BMatP= 3.16D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.539D+00 0.461D+00 Coeff: 0.000D+00 0.000D+00 0.539D+00 0.461D+00 Gap= 0.357 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.52D-03 MaxDP=1.25D-01 DE= 1.46D-02 OVMax= 2.89D-01 Cycle 5 Pass 1 IDiag 1: E= -308.399684250698 Delta-E= -0.009502235467 Rises=F Damp=F DIIS: error= 4.66D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -308.404809684342 IErMin= 5 ErrMin= 4.66D-02 ErrMax= 4.66D-02 EMaxC= 1.00D-01 BMatC= 3.47D-01 BMatP= 3.16D-01 IDIUse=3 WtCom= 5.34D-01 WtEn= 4.66D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.812D+00 0.986D+00 0.742D-01 0.299D+00 0.453D+00 Coeff-En: 0.000D+00 0.000D+00 0.396D+00 0.347D+00 0.257D+00 Coeff: -0.434D+00 0.527D+00 0.224D+00 0.321D+00 0.362D+00 Gap= 0.331 Goal= None Shift= 0.000 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=4.38D-03 MaxDP=7.84D-02 DE=-9.50D-03 OVMax= 8.85D-02 Cycle 6 Pass 1 IDiag 1: E= -308.469731529655 Delta-E= -0.070047278956 Rises=F Damp=F DIIS: error= 1.54D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.469731529655 IErMin= 6 ErrMin= 1.54D-03 ErrMax= 1.54D-03 EMaxC= 1.00D-01 BMatC= 5.03D-04 BMatP= 3.16D-01 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: -0.101D-01-0.774D-02-0.198D-01 0.264D-01 0.273D-01 0.984D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.999D-02-0.762D-02-0.195D-01 0.260D-01 0.269D-01 0.984D+00 Gap= 0.315 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=4.10D-04 MaxDP=4.45D-03 DE=-7.00D-02 OVMax= 7.72D-03 Cycle 7 Pass 1 IDiag 1: E= -308.469917988284 Delta-E= -0.000186458630 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.469917988284 IErMin= 7 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 5.03D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: -0.304D-01 0.283D-01-0.318D-01 0.233D-02 0.676D-02 0.225D+00 Coeff-Com: 0.800D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.301D-01 0.280D-01-0.315D-01 0.230D-02 0.668D-02 0.223D+00 Coeff: 0.802D+00 Gap= 0.315 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=1.87D-03 DE=-1.86D-04 OVMax= 6.25D-03 Cycle 8 Pass 1 IDiag 1: E= -308.469948559641 Delta-E= -0.000030571356 Rises=F Damp=F DIIS: error= 5.88D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.469948559641 IErMin= 8 ErrMin= 5.88D-04 ErrMax= 5.88D-04 EMaxC= 1.00D-01 BMatC= 4.39D-05 BMatP= 1.22D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.88D-03 Coeff-Com: 0.105D-02 0.118D-02-0.459D-02 0.640D-03-0.345D-02-0.189D+00 Coeff-Com: -0.307D-01 0.123D+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 0.100D+01 Coeff: 0.105D-02 0.117D-02-0.456D-02 0.636D-03-0.343D-02-0.188D+00 Coeff: -0.305D-01 0.122D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=1.37D-03 DE=-3.06D-05 OVMax= 3.90D-03 Cycle 9 Pass 1 IDiag 1: E= -308.469964224740 Delta-E= -0.000015665099 Rises=F Damp=F DIIS: error= 9.01D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.469964224740 IErMin= 9 ErrMin= 9.01D-05 ErrMax= 9.01D-05 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 4.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.316D-02 0.320D-02 0.341D-03-0.982D-03 0.235D-01 Coeff-Com: -0.703D-01-0.361D+00 0.141D+01 Coeff: 0.263D-02-0.316D-02 0.320D-02 0.341D-03-0.982D-03 0.235D-01 Coeff: -0.703D-01-0.361D+00 0.141D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=8.67D-04 DE=-1.57D-05 OVMax= 1.56D-03 Cycle 10 Pass 1 IDiag 1: E= -308.469965965705 Delta-E= -0.000001740966 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.469965965705 IErMin=10 ErrMin= 5.79D-05 ErrMax= 5.79D-05 EMaxC= 1.00D-01 BMatC= 4.60D-07 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-03-0.744D-03 0.247D-03-0.750D-03 0.680D-03 0.140D-01 Coeff-Com: 0.354D-01 0.999D-01-0.834D+00 0.168D+01 Coeff: 0.545D-03-0.744D-03 0.247D-03-0.750D-03 0.680D-03 0.140D-01 Coeff: 0.354D-01 0.999D-01-0.834D+00 0.168D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=7.65D-04 DE=-1.74D-06 OVMax= 1.60D-03 Cycle 11 Pass 1 IDiag 1: E= -308.469966789951 Delta-E= -0.000000824245 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.469966789951 IErMin=11 ErrMin= 4.10D-05 ErrMax= 4.10D-05 EMaxC= 1.00D-01 BMatC= 7.72D-08 BMatP= 4.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-03 0.788D-03-0.970D-03 0.137D-03-0.401D-04-0.190D-01 Coeff-Com: 0.203D-02 0.652D-01-0.316D-01-0.119D+01 0.217D+01 Coeff: -0.586D-03 0.788D-03-0.970D-03 0.137D-03-0.401D-04-0.190D-01 Coeff: 0.203D-02 0.652D-01-0.316D-01-0.119D+01 0.217D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=1.07D-03 DE=-8.24D-07 OVMax= 2.21D-03 Cycle 12 Pass 1 IDiag 1: E= -308.469967369750 Delta-E= -0.000000579799 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.469967369750 IErMin=12 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 5.35D-08 BMatP= 7.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.137D-03-0.974D-04 0.222D-03-0.303D-03 0.251D-02 Coeff-Com: -0.411D-02-0.419D-01 0.149D+00 0.143D+00-0.821D+00 0.157D+01 Coeff: -0.156D-03 0.137D-03-0.974D-04 0.222D-03-0.303D-03 0.251D-02 Coeff: -0.411D-02-0.419D-01 0.149D+00 0.143D+00-0.821D+00 0.157D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=5.11D-04 DE=-5.80D-07 OVMax= 9.96D-04 Cycle 13 Pass 1 IDiag 1: E= -308.469967515943 Delta-E= -0.000000146193 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.469967515943 IErMin=13 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 8.77D-09 BMatP= 5.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.171D-03 0.946D-04-0.157D-03 0.511D-03 0.469D-02 Coeff-Com: 0.994D-02 0.379D-01-0.201D+00 0.455D+00-0.266D+00-0.143D+01 Coeff-Com: 0.239D+01 Coeff: -0.169D-03 0.171D-03 0.946D-04-0.157D-03 0.511D-03 0.469D-02 Coeff: 0.994D-02 0.379D-01-0.201D+00 0.455D+00-0.266D+00-0.143D+01 Coeff: 0.239D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=5.36D-04 DE=-1.46D-07 OVMax= 1.03D-03 Cycle 14 Pass 1 IDiag 1: E= -308.469967596982 Delta-E= -0.000000081039 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.469967596982 IErMin=14 ErrMin= 4.54D-06 ErrMax= 4.54D-06 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 8.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-04 0.670D-04-0.989D-04-0.321D-04-0.136D-04-0.229D-02 Coeff-Com: 0.101D-02 0.447D-02-0.875D-02-0.159D+00 0.342D+00-0.172D-01 Coeff-Com: -0.892D+00 0.173D+01 Coeff: -0.442D-04 0.670D-04-0.989D-04-0.321D-04-0.136D-04-0.229D-02 Coeff: 0.101D-02 0.447D-02-0.875D-02-0.159D+00 0.342D+00-0.172D-01 Coeff: -0.892D+00 0.173D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.58D-04 DE=-8.10D-08 OVMax= 4.76D-04 Cycle 15 Pass 1 IDiag 1: E= -308.469967609974 Delta-E= -0.000000012992 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.469967609974 IErMin=15 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-04-0.419D-04 0.108D-04 0.190D-04-0.343D-04 0.318D-03 Coeff-Com: -0.657D-03-0.447D-02 0.108D-01 0.333D-01-0.930D-01 0.968D-01 Coeff-Com: 0.897D-01-0.523D+00 0.139D+01 Coeff: 0.317D-04-0.419D-04 0.108D-04 0.190D-04-0.343D-04 0.318D-03 Coeff: -0.657D-03-0.447D-02 0.108D-01 0.333D-01-0.930D-01 0.968D-01 Coeff: 0.897D-01-0.523D+00 0.139D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=3.84D-05 DE=-1.30D-08 OVMax= 6.09D-05 Cycle 16 Pass 1 IDiag 1: E= -308.469967610453 Delta-E= -0.000000000479 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.469967610453 IErMin=16 ErrMin= 5.55D-07 ErrMax= 5.55D-07 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-05 0.701D-05 0.338D-05-0.539D-05 0.138D-04 0.680D-04 Coeff-Com: 0.217D-03 0.223D-02-0.468D-02-0.830D-03 0.692D-02-0.334D-01 Coeff-Com: 0.482D-01 0.449D-01-0.539D+00 0.148D+01 Coeff: -0.505D-05 0.701D-05 0.338D-05-0.539D-05 0.138D-04 0.680D-04 Coeff: 0.217D-03 0.223D-02-0.468D-02-0.830D-03 0.692D-02-0.334D-01 Coeff: 0.482D-01 0.449D-01-0.539D+00 0.148D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=6.87D-06 DE=-4.79D-10 OVMax= 1.65D-05 Cycle 17 Pass 1 IDiag 1: E= -308.469967610522 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -308.469967610522 IErMin=17 ErrMin= 3.70D-07 ErrMax= 3.70D-07 EMaxC= 1.00D-01 BMatC= 4.73D-12 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05 0.105D-05-0.313D-05 0.201D-05-0.636D-05-0.109D-03 Coeff-Com: -0.122D-03-0.165D-02 0.329D-02-0.496D-02 0.962D-02 0.142D-01 Coeff-Com: -0.628D-01 0.527D-01 0.249D+00-0.149D+01 0.223D+01 Coeff: -0.121D-05 0.105D-05-0.313D-05 0.201D-05-0.636D-05-0.109D-03 Coeff: -0.122D-03-0.165D-02 0.329D-02-0.496D-02 0.962D-02 0.142D-01 Coeff: -0.628D-01 0.527D-01 0.249D+00-0.149D+01 0.223D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=4.39D-07 MaxDP=7.50D-06 DE=-6.93D-11 OVMax= 1.92D-05 Cycle 18 Pass 1 IDiag 1: E= -308.469967610562 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -308.469967610562 IErMin=18 ErrMin= 1.67D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 4.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-05-0.418D-05 0.273D-05 0.766D-07 0.723D-06 0.922D-04 Coeff-Com: 0.132D-04 0.817D-03-0.132D-02 0.549D-02-0.130D-01-0.324D-02 Coeff-Com: 0.503D-01-0.758D-01-0.568D-01 0.102D+01-0.222D+01 0.230D+01 Coeff: 0.358D-05-0.418D-05 0.273D-05 0.766D-07 0.723D-06 0.922D-04 Coeff: 0.132D-04 0.817D-03-0.132D-02 0.549D-02-0.130D-01-0.324D-02 Coeff: 0.503D-01-0.758D-01-0.568D-01 0.102D+01-0.222D+01 0.230D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=5.09D-06 DE=-3.94D-11 OVMax= 1.27D-05 Cycle 19 Pass 1 IDiag 1: E= -308.469967610573 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -308.469967610573 IErMin=19 ErrMin= 4.00D-08 ErrMax= 4.00D-08 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-06-0.602D-06 0.826D-06-0.374D-06 0.668D-06 0.665D-05 Coeff-Com: 0.662D-05 0.880D-04-0.152D-03-0.164D-03 0.102D-03-0.289D-03 Coeff-Com: 0.656D-03 0.404D-02-0.292D-01 0.326D-01 0.128D+00-0.596D+00 Coeff-Com: 0.146D+01 Coeff: 0.580D-06-0.602D-06 0.826D-06-0.374D-06 0.668D-06 0.665D-05 Coeff: 0.662D-05 0.880D-04-0.152D-03-0.164D-03 0.102D-03-0.289D-03 Coeff: 0.656D-03 0.404D-02-0.292D-01 0.326D-01 0.128D+00-0.596D+00 Coeff: 0.146D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=8.46D-08 MaxDP=1.58D-06 DE=-1.09D-11 OVMax= 3.46D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -308.469967610573 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -308.469967610573 IErMin=20 ErrMin= 2.15D-08 ErrMax= 2.15D-08 EMaxC= 1.00D-01 BMatC= 2.96D-14 BMatP= 2.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.21D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.24D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.32D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.62D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.19D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.163D-05 0.257D-06-0.274D-04 0.140D-05 0.110D-03 0.740D-04 Coeff-Com: -0.196D-03-0.551D-03 0.334D-03 0.671D-02-0.243D-01 0.293D-02 Coeff-Com: 0.158D+00-0.612D+00 0.147D+01 Coeff: -0.163D-05 0.257D-06-0.274D-04 0.140D-05 0.110D-03 0.740D-04 Coeff: -0.196D-03-0.551D-03 0.334D-03 0.671D-02-0.243D-01 0.293D-02 Coeff: 0.158D+00-0.612D+00 0.147D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.92D-07 DE=-9.09D-13 OVMax= 5.50D-07 Cycle 21 Pass 1 IDiag 1: E= -308.469967610573 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 21 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -308.469967610573 IErMin=16 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 7.92D-15 BMatP= 2.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.32D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.830D-06 0.254D-04-0.238D-04-0.671D-04 0.101D-03-0.324D-03 Coeff-Com: 0.654D-03-0.378D-04-0.427D-02 0.195D-01-0.207D-01-0.580D-01 Coeff-Com: 0.357D+00-0.163D+01 0.233D+01 Coeff: -0.830D-06 0.254D-04-0.238D-04-0.671D-04 0.101D-03-0.324D-03 Coeff: 0.654D-03-0.378D-04-0.427D-02 0.195D-01-0.207D-01-0.580D-01 Coeff: 0.357D+00-0.163D+01 0.233D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=3.55D-07 DE= 1.14D-13 OVMax= 6.89D-07 Cycle 22 Pass 1 IDiag 1: E= -308.469967610573 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.99D-09 at cycle 22 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -308.469967610573 IErMin=16 ErrMin= 9.99D-09 ErrMax= 9.99D-09 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 7.92D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.56D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.112D-04 0.388D-04-0.984D-04 0.316D-04 0.389D-03-0.633D-03 Coeff-Com: 0.553D-03 0.851D-04-0.131D-01 0.414D-01-0.733D-01 0.534D-01 Coeff-Com: 0.865D+00-0.282D+01 0.294D+01 Coeff: -0.112D-04 0.388D-04-0.984D-04 0.316D-04 0.389D-03-0.633D-03 Coeff: 0.553D-03 0.851D-04-0.131D-01 0.414D-01-0.733D-01 0.534D-01 Coeff: 0.865D+00-0.282D+01 0.294D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=5.02D-07 DE= 1.14D-13 OVMax= 9.40D-07 Cycle 23 Pass 1 IDiag 1: E= -308.469967610573 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.33D-09 at cycle 23 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -308.469967610573 IErMin=16 ErrMin= 1.33D-09 ErrMax= 1.33D-09 EMaxC= 1.00D-01 BMatC= 1.54D-16 BMatP= 3.19D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.93D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.696D-05 0.409D-04-0.544D-04 0.429D-04-0.566D-04 0.138D-04 Coeff-Com: 0.998D-04 0.807D-03-0.529D-02 0.180D-01-0.437D-01 0.360D-01 Coeff-Com: 0.155D+00-0.404D+00 0.124D+01 Coeff: -0.696D-05 0.409D-04-0.544D-04 0.429D-04-0.566D-04 0.138D-04 Coeff: 0.998D-04 0.807D-03-0.529D-02 0.180D-01-0.437D-01 0.360D-01 Coeff: 0.155D+00-0.404D+00 0.124D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=6.68D-08 DE= 3.41D-13 OVMax= 1.28D-07 SCF Done: E(UB+HF-LYP) = -308.469967611 A.U. after 23 cycles Convg = 0.3121D-08 -V/T = 2.2895 S**2 = 0.7548 KE= 2.392109169786D+02 PE=-8.827114544166D+02 EE= 2.556535716632D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Leave Link 502 at Sat May 10 07:36:14 2008, MaxMem= 1468006400 cpu: 8.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.48D-05 Largest core mixing into a valence orbital is 6.46D-06 Largest valence mixing into a core orbital is 2.72D-05 Largest core mixing into a valence orbital is 1.40D-05 Range of M.O.s used for correlation: 3 40 NBasis= 40 NAE= 16 NBE= 15 NFC= 2 NFV= 0 NROrb= 38 NOA= 14 NOB= 13 NVA= 24 NVB= 25 Leave Link 801 at Sat May 10 07:36:15 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: 661 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: 1322 roots to seek: 661 dimension of matrix: 661 Iteration 1 Dimension 661 NMult 661 CISAX: IP= 4 NPass= 1 NMax= 661. CISAX will form 661 AO SS matrices at one time. NMat=661 NSing=661. CISAX: IP= 4 NPass= 1 NMax= 661. CISAX will form 661 AO SS matrices at one time. NMat=661 NSing=661. New state 1 was old state 4 New state 2 was old state 5 New state 3 was old state 6 New state 4 was old state 7 New state 5 was old state 1 New state 6 was old state 2 New state 7 was old state 3 New state 8 was old state 9 New state 9 was old state 8 New state 10 was old state 11 New state 11 was old state 17 New state 12 was old state 11 New state 14 was old state 12 New state 15 was old state 10 New state 17 was old state 22 New state 18 was old state 15 New state 19 was old state 18 New state 20 was old state 19 New state 22 was old state 24 New state 23 was old state 25 New state 24 was old state 23 New state 25 was old state 26 New state 26 was old state 28 New state 27 was old state 32 New state 28 was old state 31 New state 29 was old state 27 New state 31 was old state 33 New state 32 was old state 36 New state 33 was old state 32 New state 34 was old state 35 New state 35 was old state 34 New state 36 was old state 47 New state 38 was old state 41 New state 39 was old state 40 New state 40 was old state 38 New state 41 was old state 39 New state 43 was old state 45 New state 44 was old state 46 New state 45 was old state 44 New state 46 was old state 43 New state 47 was old state 49 New state 49 was old state 50 New state 50 was old state 51 New state 51 was old state 53 New state 52 was old state 54 New state 53 was old state 52 New state 54 was old state 55 New state 55 was old state 56 New state 56 was old state 58 New state 59 was old state 61 New state 60 was old state 59 New state 61 was old state 60 New state 64 was old state 65 New state 65 was old state 66 New state 66 was old state 67 New state 67 was old state 70 New state 68 was old state 71 New state 70 was old state 68 New state 71 was old state 74 New state 72 was old state 75 New state 73 was old state 77 New state 74 was old state 76 New state 75 was old state 77 New state 76 was old state 73 New state 77 was old state 79 New state 78 was old state 80 New state 79 was old state 81 New state 80 was old state 82 New state 81 was old state 66 New state 82 was old state 78 New state 83 was old state 85 New state 84 was old state 86 New state 85 was old state 90 New state 86 was old state 89 New state 87 was old state 83 New state 88 was old state 84 New state 89 was old state 88 New state 90 was old state 92 New state 91 was old state 93 New state 92 was old state 87 New state 93 was old state 91 New state 95 was old state 98 New state 96 was old state 97 New state 97 was old state 95 New state 98 was old state 96 New state 99 was old state 96 New state 100 was old state 104 New state 101 was old state 102 New state 102 was old state 103 New state 103 was old state 99 New state 104 was old state 100 New state 105 was old state 107 New state 106 was old state 108 New state 107 was old state 108 New state 108 was old state 106 New state 110 was old state 111 New state 111 was old state 110 New state 112 was old state 113 New state 113 was old state 112 New state 117 was old state 122 New state 120 was old state 117 New state 121 was old state 119 New state 122 was old state 128 New state 123 was old state 129 New state 125 was old state 126 New state 126 was old state 127 New state 127 was old state 123 New state 128 was old state 121 New state 129 was old state 134 New state 130 was old state 125 New state 131 was old state 135 New state 132 was old state 138 New state 133 was old state 132 New state 134 was old state 133 New state 135 was old state 130 New state 136 was old state 131 New state 137 was old state 141 New state 138 was old state 148 New state 139 was old state 140 New state 140 was old state 142 New state 141 was old state 137 New state 142 was old state 136 New state 143 was old state 136 New state 144 was old state 152 New state 145 was old state 139 New state 146 was old state 153 New state 147 was old state 143 New state 148 was old state 144 New state 149 was old state 145 New state 150 was old state 146 New state 151 was old state 156 New state 152 was old state 147 New state 153 was old state 160 New state 154 was old state 159 New state 155 was old state 150 New state 156 was old state 151 New state 157 was old state 163 New state 158 was old state 168 New state 159 was old state 154 New state 160 was old state 155 New state 161 was old state 157 New state 162 was old state 158 New state 163 was old state 176 New state 164 was old state 161 New state 165 was old state 162 New state 166 was old state 174 New state 167 was old state 164 New state 168 was old state 165 New state 169 was old state 166 New state 170 was old state 181 New state 171 was old state 167 New state 172 was old state 184 New state 173 was old state 183 New state 174 was old state 169 New state 175 was old state 171 New state 176 was old state 172 New state 177 was old state 173 New state 178 was old state 175 New state 179 was old state 177 New state 180 was old state 186 New state 181 was old state 178 New state 182 was old state 179 New state 183 was old state 187 New state 184 was old state 186 New state 185 was old state 180 New state 186 was old state 182 New state 187 was old state 190 New state 188 was old state 191 New state 189 was old state 185 New state 190 was old state 192 New state 191 was old state 193 New state 192 was old state 188 New state 193 was old state 189 New state 194 was old state 195 New state 195 was old state 196 New state 196 was old state 212 New state 199 was old state 194 New state 200 was old state 199 New state 201 was old state 200 New state 202 was old state 201 New state 203 was old state 213 New state 204 was old state 202 New state 205 was old state 204 New state 207 was old state 209 New state 209 was old state 210 New state 210 was old state 216 New state 211 was old state 205 New state 212 was old state 203 New state 213 was old state 215 New state 214 was old state 218 New state 215 was old state 207 New state 216 was old state 214 New state 218 was old state 222 New state 219 was old state 231 New state 220 was old state 219 New state 222 was old state 220 New state 223 was old state 221 New state 225 was old state 223 New state 227 was old state 225 New state 228 was old state 238 New state 229 was old state 228 New state 230 was old state 227 New state 231 was old state 229 New state 232 was old state 230 New state 233 was old state 232 New state 234 was old state 244 New state 235 was old state 233 New state 236 was old state 234 New state 237 was old state 276 New state 238 was old state 241 New state 239 was old state 268 New state 240 was old state 267 New state 241 was old state 243 New state 242 was old state 235 New state 243 was old state 240 New state 244 was old state 239 New state 245 was old state 251 New state 246 was old state 235 New state 247 was old state 237 New state 248 was old state 252 New state 249 was old state 241 New state 250 was old state 246 New state 251 was old state 279 New state 252 was old state 280 New state 253 was old state 268 New state 254 was old state 259 New state 255 was old state 247 New state 256 was old state 249 New state 257 was old state 251 New state 258 was old state 250 New state 259 was old state 242 New state 260 was old state 250 New state 261 was old state 254 New state 262 was old state 256 New state 263 was old state 253 New state 264 was old state 280 New state 265 was old state 253 New state 266 was old state 255 New state 267 was old state 256 New state 268 was old state 262 New state 269 was old state 273 New state 270 was old state 263 New state 271 was old state 262 New state 272 was old state 258 New state 273 was old state 281 New state 274 was old state 272 New state 275 was old state 261 New state 276 was old state 282 New state 277 was old state 301 New state 278 was old state 303 New state 279 was old state 294 New state 280 was old state 294 New state 281 was old state 270 New state 282 was old state 271 New state 283 was old state 270 New state 284 was old state 301 New state 285 was old state 298 New state 286 was old state 311 New state 287 was old state 311 New state 288 was old state 293 New state 289 was old state 272 New state 290 was old state 295 New state 291 was old state 302 New state 292 was old state 291 New state 293 was old state 308 New state 294 was old state 317 New state 295 was old state 286 New state 296 was old state 285 New state 297 was old state 286 New state 298 was old state 277 New state 299 was old state 278 New state 300 was old state 299 Excitation Energies [eV] at current iteration: Root 1 : 0.976818622622462 Root 2 : 0.977751885782482 Root 3 : 1.130236294293422 Root 4 : 1.148764548001487 Root 5 : 2.468789156895625 Root 6 : 2.594004230501039 Root 7 : 3.645326538825182 Root 8 : 4.870612852420702 Root 9 : 5.833227465416498 Root 10 : 6.088244647686889 Root 11 : 6.260749783287777 Root 12 : 7.074247068924921 Root 13 : 7.121345467252978 Root 14 : 7.296422914804410 Root 15 : 7.546541002699517 Root 16 : 7.956820948261644 Root 17 : 7.993351955845243 Root 18 : 8.342361554219954 Root 19 : 8.361571132611671 Root 20 : 8.362261771659213 Root 21 : 8.643097968759871 Root 22 : 8.862872388759953 Root 23 : 8.863374827016861 Root 24 : 8.965262808160166 Root 25 : 9.045271158283905 Root 26 : 9.157524181948995 Root 27 : 9.172038148487239 Root 28 : 9.368216222461008 Root 29 : 9.539807844596231 Root 30 : 9.569444684444440 Root 31 : 9.771571551713384 Root 32 : 9.783317112592366 Root 33 : 9.807948049914053 Root 34 : 10.210298544603246 Root 35 : 10.213015701458838 Root 36 : 10.306440572767025 Root 37 : 10.345327962211119 Root 38 : 10.658108764493317 Root 39 : 10.658309307206334 Root 40 : 10.691394429782836 Root 41 : 10.692395233200960 Root 42 : 10.885223125278545 Root 43 : 11.172387891882329 Root 44 : 11.173031183251652 Root 45 : 11.240723312760801 Root 46 : 11.280797843191646 Root 47 : 11.492412739660720 Root 48 : 11.547379496587389 Root 49 : 11.678304537482260 Root 50 : 11.700116110477419 Root 51 : 11.960917882269269 Root 52 : 11.995977758025798 Root 53 : 12.156099947308974 Root 54 : 12.439363480927291 Root 55 : 12.492055041734629 Root 56 : 12.835314201923829 Root 57 : 12.891009450608225 Root 58 : 13.128387462727236 Root 59 : 13.218337289613496 Root 60 : 13.260756261400234 Root 61 : 13.376566617466800 Root 62 : 13.413912144875807 Root 63 : 13.489182875462072 Root 64 : 13.695208954325375 Root 65 : 13.735614468189492 Root 66 : 13.963366061647807 Root 67 : 14.032176007300977 Root 68 : 14.035380343083856 Root 69 : 14.128827240560250 Root 70 : 14.264309905691261 Root 71 : 14.486697427893999 Root 72 : 14.513674674988209 Root 73 : 14.561187962175376 Root 74 : 14.649046992824086 Root 75 : 14.716643638372515 Root 76 : 14.721807460785712 Root 77 : 15.127172315593477 Root 78 : 15.127736701831461 Root 79 : 15.144925906257223 Root 80 : 15.178042424690174 Root 81 : 15.199323979200575 Root 82 : 15.425971353405915 Root 83 : 15.470897835815084 Root 84 : 15.472906379585700 Root 85 : 15.617333472687005 Root 86 : 15.656539739674361 Root 87 : 15.684650294636702 Root 88 : 15.786312931398282 Root 89 : 15.899611974751133 Root 90 : 15.949287136122775 Root 91 : 15.972420364825828 Root 92 : 16.011408796343659 Root 93 : 16.236164226098719 Root 94 : 16.378263318011921 Root 95 : 16.723159017544855 Root 96 : 16.728414640028429 Root 97 : 16.764279977199404 Root 98 : 16.907161565788712 Root 99 : 16.960310331472932 Root 100 : 17.170260522536054 Root 101 : 17.182017258537748 Root 102 : 17.182274569084282 Root 103 : 17.281484567215216 Root 104 : 17.578205049484446 Root 105 : 17.759354592691810 Root 106 : 17.763507033644338 Root 107 : 17.779782768729458 Root 108 : 17.851586289184578 Root 109 : 17.937553427505396 Root 110 : 18.017379108668308 Root 111 : 18.037559579673072 Root 112 : 18.317424713881852 Root 113 : 18.462190925825169 Root 114 : 18.580783985812239 Root 115 : 19.018165269409433 Root 116 : 19.018622932701518 Root 117 : 19.399288753367749 Root 118 : 19.480101935469790 Root 119 : 19.492367507333817 Root 120 : 19.508981264480315 Root 121 : 19.567710986009025 Root 122 : 19.638121255854184 Root 123 : 19.638370454437542 Root 124 : 19.760266602675507 Root 125 : 19.860900749067966 Root 126 : 19.901201617474680 Root 127 : 19.906128126511650 Root 128 : 19.998719451585139 Root 129 : 20.032138301427132 Root 130 : 20.049300975199110 Root 131 : 20.084551530908410 Root 132 : 20.221509588352060 Root 133 : 20.307530144295466 Root 134 : 20.333429248618422 Root 135 : 20.365838025267923 Root 136 : 20.410604536962275 Root 137 : 20.414335439147557 Root 138 : 20.446582025501399 Root 139 : 20.454680062789144 Root 140 : 20.639310911948066 Root 141 : 20.754653229636059 Root 142 : 20.756929666074630 Root 143 : 20.764991392164461 Root 144 : 20.814074336422419 Root 145 : 20.837652018000327 Root 146 : 21.029050370856297 Root 147 : 21.052756132568309 Root 148 : 21.053749185622280 Root 149 : 21.090030455677475 Root 150 : 21.090311184536073 Root 151 : 21.220909181088878 Root 152 : 21.275648134497807 Root 153 : 21.282301148120084 Root 154 : 21.336959647928897 Root 155 : 21.402757863010667 Root 156 : 21.406556666053579 Root 157 : 21.453133989631116 Root 158 : 21.489432701138568 Root 159 : 21.697054224670943 Root 160 : 21.697265968875055 Root 161 : 21.732519070083345 Root 162 : 21.732716928448365 Root 163 : 21.891527249775816 Root 164 : 22.009717361496822 Root 165 : 22.010039956040238 Root 166 : 22.035132679121141 Root 167 : 22.122549587205327 Root 168 : 22.139246547340651 Root 169 : 22.152116329371871 Root 170 : 22.160202591103801 Root 171 : 22.173666420142524 Root 172 : 22.374621730529800 Root 173 : 22.375889714704169 Root 174 : 22.424888515635939 Root 175 : 22.439537418030092 Root 176 : 22.477506530879705 Root 177 : 22.485276871443883 Root 178 : 22.520092211984842 Root 179 : 22.551593248181295 Root 180 : 22.559394124562051 Root 181 : 22.650685035910332 Root 182 : 22.677499757394308 Root 183 : 22.722644321354935 Root 184 : 22.765351972290173 Root 185 : 22.790519282709916 Root 186 : 22.833082733822980 Root 187 : 22.925098279947449 Root 188 : 22.925737680119862 Root 189 : 23.032766633249430 Root 190 : 23.249664796092727 Root 191 : 23.249857642409594 Root 192 : 23.308822368845853 Root 193 : 23.333573779465233 Root 194 : 23.407611849101642 Root 195 : 23.442799447861805 Root 196 : 23.613177983501885 Root 197 : 23.633922815404407 Root 198 : 23.735581185076178 Root 199 : 23.809639328833590 Root 200 : 23.821345981931376 Root 201 : 23.821539848113339 Root 202 : 23.862374373784757 Root 203 : 23.966829887483719 Root 204 : 24.270115929224502 Root 205 : 24.305129668174850 Root 206 : 24.397199653046666 Root 207 : 24.459773527105600 Root 208 : 24.657870006189885 Root 209 : 24.672664686693956 Root 210 : 24.682479198654843 Root 211 : 24.741857884104885 Root 212 : 24.754627954302585 Root 213 : 24.770030414863388 Root 214 : 25.042228359075036 Root 215 : 25.086518874227444 Root 216 : 25.217892999191566 Root 217 : 25.819217877784034 Root 218 : 25.908128155751012 Root 219 : 26.476044448238461 Root 220 : 26.670731366833721 Root 221 : 26.831781331869468 Root 222 : 26.837440641022472 Root 223 : 26.858858804297178 Root 224 : 27.197238408374780 Root 225 : 27.197366384457428 Root 226 : 27.249359145119488 Root 227 : 27.386753975242719 Root 228 : 27.772536883312416 Root 229 : 27.864173820561700 Root 230 : 27.875933812942883 Root 231 : 27.970104837314810 Root 232 : 28.035182237846019 Root 233 : 28.286120860024955 Root 234 : 28.480137149095462 Root 235 : 28.571826465036207 Root 236 : 28.630756459543125 Root 237 : 28.834181224075390 Root 238 : 28.867399410363941 Root 239 : 28.925770834311116 Root 240 : 28.926595813251261 Root 241 : 28.957984986432059 Root 242 : 29.111654252455498 Root 243 : 29.120068736218780 Root 244 : 29.139398129770242 Root 245 : 29.222343518282358 Root 246 : 29.249741258085603 Root 247 : 29.280187473619858 Root 248 : 29.408884581704822 Root 249 : 29.487271016793059 Root 250 : 29.587232791122613 Root 251 : 29.625689424815608 Root 252 : 29.627379299067730 Root 253 : 29.656427513808136 Root 254 : 29.666687659285937 Root 255 : 29.722372414908744 Root 256 : 29.741340398132330 Root 257 : 29.754637938378103 Root 258 : 29.843292244523123 Root 259 : 29.898051077075174 Root 260 : 29.905315311042902 Root 261 : 29.926970767679663 Root 262 : 29.975965513971055 Root 263 : 30.088796973766051 Root 264 : 30.103415809277490 Root 265 : 30.105634633593816 Root 266 : 30.142917669042873 Root 267 : 30.220037016840578 Root 268 : 30.234790743842630 Root 269 : 30.306522893845955 Root 270 : 30.331465228574658 Root 271 : 30.426459742115156 Root 272 : 30.429978425425922 Root 273 : 30.469715690043699 Root 274 : 30.603970187125572 Root 275 : 30.629190389902554 Root 276 : 30.700234412417679 Root 277 : 30.742179859452587 Root 278 : 30.833282915758723 Root 279 : 30.845401657161652 Root 280 : 30.884324587407153 Root 281 : 30.924377162962834 Root 282 : 30.943820311836255 Root 283 : 30.971136225574242 Root 284 : 31.130174937314433 Root 285 : 31.164175552195054 Root 286 : 31.172169098681707 Root 287 : 31.203331089722152 Root 288 : 31.255447245720038 Root 289 : 31.270162547057172 Root 290 : 31.286792636764613 Root 291 : 31.379595698557509 Root 292 : 31.394992590957823 Root 293 : 31.450165294183307 Root 294 : 31.465824228885392 Root 295 : 31.584505888485761 Root 296 : 31.623666672279640 Root 297 : 31.647914977080433 Root 298 : 31.675096205717360 Root 299 : 31.691614926641225 Root 300 : 31.707814541641721 Root 301 : 31.841071748903051 Root 302 : 31.937333816227248 Root 303 : 31.954827820804482 Root 304 : 32.079240094959694 Root 305 : 32.085871068349903 Root 306 : 32.251144494578305 Root 307 : 32.272763826795199 Root 308 : 32.288266963516548 Root 309 : 32.323039908774469 Root 310 : 32.385064396161191 Root 311 : 32.420034646993265 Root 312 : 32.444468438377996 Root 313 : 32.721126236962398 Root 314 : 32.760921683335489 Root 315 : 32.800736880238908 Root 316 : 32.820464919901958 Root 317 : 32.922817921442061 Root 318 : 33.063766386013924 Root 319 : 33.064842260514908 Root 320 : 33.099790586293565 Root 321 : 33.114290548158692 Root 322 : 33.120414366331083 Root 323 : 33.177089714583218 Root 324 : 33.289462125534044 Root 325 : 33.359038864297020 Root 326 : 33.426122881184675 Root 327 : 33.439363320919846 Root 328 : 33.474221359463584 Root 329 : 33.514010004252427 Root 330 : 33.546086364739004 Root 331 : 33.556562850971048 Root 332 : 33.565001305281527 Root 333 : 33.610953393555945 Root 334 : 33.623149751544872 Root 335 : 33.633451504041950 Root 336 : 33.785266126764860 Root 337 : 33.790301358878445 Root 338 : 33.965510408930044 Root 339 : 34.004463279440635 Root 340 : 34.062397314225947 Root 341 : 34.153920255820871 Root 342 : 34.205731132472849 Root 343 : 34.250920451068559 Root 344 : 34.253147750583807 Root 345 : 34.313834844357970 Root 346 : 34.368809460638637 Root 347 : 34.394900952049220 Root 348 : 34.437100603769970 Root 349 : 34.481440222676611 Root 350 : 34.485094597893465 Root 351 : 34.785567833569061 Root 352 : 34.851906972982817 Root 353 : 34.874302061312605 Root 354 : 34.881228699691455 Root 355 : 34.902834872222925 Root 356 : 35.276958400230804 Root 357 : 35.304438883613479 Root 358 : 35.308671516251358 Root 359 : 35.326150692258146 Root 360 : 35.339770714917748 Root 361 : 35.416346568855765 Root 362 : 35.573142175991549 Root 363 : 35.682367918623306 Root 364 : 35.762381551131462 Root 365 : 35.890500684702637 Root 366 : 35.991281055418547 Root 367 : 35.992912882941056 Root 368 : 36.107786986484065 Root 369 : 36.262192813967147 Root 370 : 36.343824649397014 Root 371 : 36.358148481552888 Root 372 : 36.378609172351347 Root 373 : 36.559844857765611 Root 374 : 36.616871112321142 Root 375 : 36.623707417892511 Root 376 : 36.676328823946577 Root 377 : 36.842885862943810 Root 378 : 36.870650504497611 Root 379 : 36.961256118360886 Root 380 : 37.120901454446816 Root 381 : 37.133709116980086 Root 382 : 37.191939346621041 Root 383 : 37.415984578604025 Root 384 : 37.432105463211293 Root 385 : 37.453479200606751 Root 386 : 37.791516463981139 Root 387 : 37.895024489359727 Root 388 : 37.935595148586344 Root 389 : 38.057124940577509 Root 390 : 38.291571599888577 Root 391 : 38.303283135824067 Root 392 : 38.408760734403522 Root 393 : 38.923577386534838 Root 394 : 39.278606145489952 Root 395 : 39.355426482126269 Root 396 : 39.403274273504309 Root 397 : 39.422202788072276 Root 398 : 39.599409158824102 Root 399 : 39.935781036209505 Root 400 : 39.973295223631581 Root 401 : 40.132349367929088 Root 402 : 40.274845856546619 Root 403 : 40.593111992198246 Root 404 : 41.137591942325621 Root 405 : 41.148842227014896 Root 406 : 41.354869545221618 Root 407 : 43.083168732146987 Root 408 : 46.213608871902110 Root 409 : 47.759854986856340 Root 410 : 48.100475007935003 Root 411 : 48.736511481780489 Root 412 : 48.749401011221984 Root 413 : 49.205618584277452 Root 414 : 49.362995281945345 Root 415 : 49.517824299354309 Root 416 : 49.650838119423945 Root 417 : 49.880313744425465 Root 418 : 50.086856308750981 Root 419 : 50.229412349554615 Root 420 : 50.331163389872010 Root 421 : 51.382886100930612 Root 422 : 52.761353427036482 Root 423 : 53.144132557174530 Root 424 : 53.526044201559586 Root 425 : 53.574513278552303 Root 426 : 55.109127215538514 Root 427 : 55.314846200782732 Root 428 : 55.908505034714345 Root 429 : 56.144942137063026 Root 430 : 56.236295357171329 Root 431 : 56.327052526796926 Root 432 : 56.850182809281826 Root 433 : 57.603059632868913 Root 434 : 58.574796281117642 Root 435 : 58.575547054053111 Root 436 : 59.223367917929856 Root 437 : 59.223976849960692 Root 438 : 59.258820143350739 Root 439 : 59.615718518906000 Root 440 : 59.692922721958304 Root 441 : 60.011193110875162 Root 442 : 60.062168310270422 Root 443 : 60.596537824927019 Root 444 : 62.080825739740511 Root 445 : 70.337129930484494 Root 446 : 70.379118459918800 Root 447 : 72.159684867862723 Root 448 : 74.610201140127671 Root 449 : 77.251027302458240 Root 450 : 77.706370420203427 Root 451 : 77.715437210580163 Root 452 : 77.964696874136962 Root 453 : 78.264842244362967 Root 454 : 78.313883758760383 Root 455 : 79.494650570221623 Root 456 : 79.518262816373522 Root 457 : 79.735415148085210 Root 458 : 79.955600690132485 Root 459 : 79.961761871976861 Root 460 : 80.085883471809652 Root 461 : 80.087242919462810 Root 462 : 80.096803008057776 Root 463 : 80.240970942642392 Root 464 : 80.554465555226130 Root 465 : 80.632757481636617 Root 466 : 81.930049332157367 Root 467 : 81.991304634101155 Root 468 : 82.312026002003122 Root 469 : 82.383045981605534 Root 470 : 82.443461910567237 Root 471 : 82.572950263204902 Root 472 : 82.923352988281962 Root 473 : 83.368830083044642 Root 474 : 83.406455231021738 Root 475 : 83.461074768792756 Root 476 : 83.622054529338996 Root 477 : 83.632358840029582 Root 478 : 83.634944421671605 Root 479 : 83.841458635331279 Root 480 : 83.847406180850228 Root 481 : 84.019268169522874 Root 482 : 84.082819023690902 Root 483 : 84.137370935194838 Root 484 : 84.192216801622578 Root 485 : 84.210647287144766 Root 486 : 84.526763791823754 Root 487 : 84.616375561684478 Root 488 : 84.637572606786321 Root 489 : 84.642560399427580 Root 490 : 84.947395699922481 Root 491 : 84.991375394970021 Root 492 : 85.216345332098214 Root 493 : 85.905749129016755 Root 494 : 86.031835967503852 Root 495 : 86.038471989131438 Root 496 : 86.057768734042043 Root 497 : 86.349423906110175 Root 498 : 86.367404329602209 Root 499 : 86.585230501314911 Root 500 : 86.620165070340192 Root 501 : 87.290407432227425 Root 502 : 88.308920026618637 Root 503 : 88.317980681852205 Root 504 : 88.518052941034739 Root 505 : 88.623319420941854 Root 506 : 89.015013752946217 Root 507 : 89.087291730784131 Root 508 : 90.345045637352626 Root 509 : 90.346176003760220 Root 510 : 90.370803918504052 Root 511 : 90.397876388198540 Root 512 : 90.589397511225073 Root 513 : 90.619358909132444 Root 514 : 90.682431317944776 Root 515 : 90.687666706378508 Root 516 : 90.913435896096416 Root 517 : 90.938659829369385 Root 518 : 91.085112085951707 Root 519 : 91.098543320890926 Root 520 : 91.109932944408555 Root 521 : 91.168358376864305 Root 522 : 91.377539836193463 Root 523 : 91.414770488587266 Root 524 : 91.670565988053838 Root 525 : 91.688833749952522 Root 526 : 91.932327068589416 Root 527 : 92.305891992962117 Root 528 : 92.363714530831672 Root 529 : 92.544198235716607 Root 530 : 92.560245794320267 Root 531 : 92.789518218521167 Root 532 : 92.951287364520311 Root 533 : 92.980558295040225 Root 534 : 93.217866096303609 Root 535 : 93.233879072820827 Root 536 : 93.274532467712405 Root 537 : 94.198354355315018 Root 538 : 95.075782014652461 Root 539 : 96.117815094253316 Root 540 : 96.123274819697471 Root 541 : 96.357491140963447 Root 542 : 96.564761433510739 Root 543 : 96.597993622845777 Root 544 : 98.429301811335094 Root 545 : 98.572398440860638 Root 546 : 98.573146781912484 Root 547 : 98.717392173603614 Root 548 : 98.720151329794859 Root 549 : 99.130042479400487 Root 550 : 99.135953041933305 Root 551 : 99.492644169403633 Root 552 : 99.500593986601586 Root 553 : 99.708776267036598 Root 554 : 99.763004031339364 Root 555 : 99.868854483724462 Root 556 : 100.116559673867400 Root 557 : 100.197667528237375 Root 558 : 100.220960036467815 Root 559 : 100.553598388057665 Root 560 : 100.726448978478217 Root 561 : 100.921683663740311 Root 562 : 100.935007906059042 Root 563 : 100.944986529973733 Root 564 : 101.138970710825660 Root 565 : 101.179970407639431 Root 566 : 101.229943746912767 Root 567 : 101.343463557335809 Root 568 : 101.402649690326243 Root 569 : 101.473662554908955 Root 570 : 101.644289842987376 Root 571 : 101.711371047354589 Root 572 : 101.967410957668065 Root 573 : 102.183985175121961 Root 574 : 102.404273539974554 Root 575 : 102.429814231438399 Root 576 : 102.662959223019740 Root 577 : 102.907357201948983 Root 578 : 102.945354650695023 Root 579 : 103.128364397032101 Root 580 : 103.184142833914237 Root 581 : 103.495969808547557 Root 582 : 103.565468321810926 Root 583 : 103.615742080443837 Root 584 : 104.159724132072014 Root 585 : 104.240542590023296 Root 586 : 104.376196046772066 Root 587 : 104.606137038748003 Root 588 : 104.668561410981582 Root 589 : 104.941507305711411 Root 590 : 104.976001241963147 Root 591 : 105.402842360500927 Root 592 : 105.479863514347173 Root 593 : 106.270840310101065 Root 594 : 106.424663232549705 Root 595 : 106.464372490368277 Root 596 : 106.896933786586970 Root 597 : 106.938918427445500 Root 598 : 107.052635213518272 Root 599 : 107.468827868940963 Root 600 : 109.324705749429327 Root 601 : 111.393060920216612 Root 602 : 118.623989200811806 Root 603 : 119.717391139863935 Root 604 : 120.308268233995548 Root 605 : 120.792570074593883 Root 606 : 121.364248385312123 Root 607 : 121.889541572142690 Root 608 : 124.202169234897028 Root 609 : 124.663227886393543 Root 610 : 125.346408826104366 Root 611 : 125.813966590260307 Root 612 : 126.860952224682450 Root 613 : 127.852331206371829 Root 614 : 127.858144537130428 Root 615 : 127.911448791599042 Root 616 : 128.104353196409534 Root 617 : 128.589732077371195 Root 618 : 128.628613408685396 Root 619 : 129.150935143542739 Root 620 : 130.354713112655134 Root 621 : 130.471283484063946 Root 622 : 131.157506852147179 Root 623 : 131.187504239603783 Root 624 : 131.509124413815215 Root 625 : 132.381345915577725 Root 626 : 132.407933155150488 Root 627 : 132.501250538032281 Root 628 : 132.697525302331712 Root 629 : 133.356004586686254 Root 630 : 133.633909064689021 Root 631 : 134.509762687735048 Root 632 : 136.939072193748558 Root 633 : 137.877830226668294 Root 634 : 139.665178019515622 Root 635 : 139.670511389707315 Root 636 : 140.630277388573830 Root 637 : 141.052152259390880 Root 638 : 141.104340928913047 Root 639 : 141.126015030213068 Root 640 : 141.775405885349812 Root 641 : 142.047295419110725 Root 642 : 142.333412339101358 Root 643 : 142.949896961065889 Root 644 : 143.216606533177043 Root 645 : 144.296705582146558 Root 646 : 144.416640370449500 Root 647 : 145.432017402876397 Root 648 : 145.629676053190735 Root 649 : 146.707504931869948 Root 650 : 147.271039237267729 Root 651 : 148.168271300838796 Root 652 : 152.880168761925063 Root 653 : 152.886363472201879 Root 654 : 153.148032306735701 Root 655 : 153.536558866607322 Root 656 : 153.572834146729321 Root 657 : 155.462218053004904 Root 658 : 168.671964210978359 Root 659 : 169.903137639714487 Root 660 : 193.753528261847293 Root 661 : 194.934780873565330 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 0.0035 0.0026 0.0083 0.0000 2 -0.0047 -0.0043 0.0078 0.0000 3 0.0528 -0.0717 0.0554 0.0003 4 0.0026 -0.0313 0.0143 0.0000 5 -0.1079 0.2396 -0.4399 0.0159 6 -0.1324 -0.1046 -0.0259 0.0019 7 0.2945 -0.4697 0.4255 0.0436 8 -0.0279 0.0489 -0.0590 0.0008 9 -0.0417 0.0977 -0.1929 0.0069 10 0.0129 0.0103 0.0024 0.0000 11 0.0022 -0.0040 0.0051 0.0000 12 -0.0361 -0.0287 -0.0068 0.0004 13 -0.0554 0.1156 -0.1961 0.0096 14 0.0297 0.0236 0.0056 0.0003 15 0.0079 -0.0571 0.2009 0.0081 16 -0.1014 -0.0808 -0.0190 0.0033 17 0.0586 0.0467 0.0110 0.0011 18 -0.1138 0.1982 -0.2344 0.0219 19 -0.0130 -0.0033 -0.0084 0.0001 20 -0.0335 0.0647 -0.0926 0.0028 21 0.0271 -0.0297 -0.0182 0.0004 22 -0.0165 -0.0133 -0.0032 0.0001 23 0.0127 -0.0129 -0.0118 0.0001 24 0.0467 -0.0534 -0.0222 0.0012 25 -0.0199 -0.0159 -0.0037 0.0001 26 0.0907 0.0716 0.0171 0.0031 27 0.0628 -0.0940 0.0614 0.0037 28 0.0265 0.0219 0.0045 0.0003 29 -0.0038 0.0007 -0.0030 0.0000 30 0.1317 -0.2131 0.2034 0.0244 31 0.0404 0.0323 0.0060 0.0006 32 0.0507 -0.0538 -0.0411 0.0017 33 -0.0130 -0.0300 0.2004 0.0099 34 -0.0423 -0.0304 -0.0045 0.0007 35 -0.0286 0.0302 0.0490 0.0010 36 -0.0812 -0.0647 -0.0148 0.0028 37 -0.2727 0.4234 -0.3456 0.0945 38 -0.0128 0.0425 -0.0022 0.0005 39 0.0353 -0.0038 0.0059 0.0003 40 -0.0509 0.0620 0.0258 0.0019 41 -0.0628 -0.0465 -0.0105 0.0016 42 -0.0607 0.0317 0.1896 0.0108 43 0.0354 0.0269 0.0057 0.0005 44 -0.0355 0.0369 0.0376 0.0011 45 -0.0577 0.0919 -0.0624 0.0043 46 -0.0847 -0.0646 -0.0169 0.0032 47 -0.0357 -0.0292 -0.0065 0.0006 48 -0.1040 0.1459 -0.0665 0.0103 49 -0.0695 0.0701 0.0589 0.0038 50 0.0398 0.0354 0.0106 0.0008 51 0.0188 0.0141 0.0031 0.0002 52 -0.0730 0.0561 0.1520 0.0093 53 -0.1845 0.3498 -0.5027 0.1218 54 -0.4149 0.6821 -0.6852 0.3373 55 -0.4051 -0.3227 -0.0758 0.0839 56 0.3608 -0.4438 -0.0388 0.1033 57 0.3330 -0.4172 -0.0044 0.0900 58 -0.0961 0.1407 -0.0851 0.0117 59 -0.1871 0.3686 -0.5694 0.1603 60 0.0257 0.0208 0.0046 0.0004 61 0.0994 0.0791 0.0186 0.0054 62 -0.0177 -0.0141 -0.0033 0.0002 63 -0.1136 -0.0901 -0.0213 0.0071 64 -0.1915 0.2011 0.1678 0.0353 65 0.0474 -0.0566 -0.0119 0.0019 66 0.2847 0.2269 0.0533 0.0463 67 0.0521 0.0483 0.0129 0.0018 68 -0.0639 0.0619 0.0511 0.0036 69 0.0430 -0.0846 0.1284 0.0088 70 0.4296 0.3420 0.0804 0.1076 71 0.1028 -0.1162 -0.0670 0.0101 72 -0.1771 -0.1400 -0.0326 0.0185 73 0.2407 -0.2545 -0.2021 0.0584 74 0.2007 0.1599 0.0376 0.0241 75 -0.4021 0.3951 0.4200 0.1782 76 0.3350 0.2773 0.0701 0.0700 77 -0.1480 0.0718 0.1261 0.0159 78 -0.2666 -0.2404 -0.0740 0.0498 79 0.0673 -0.0356 -0.1622 0.0119 80 -0.0812 -0.0683 -0.0196 0.0043 81 -0.4230 0.4517 0.3379 0.1851 82 -0.0829 0.0839 0.0867 0.0081 83 -0.0896 0.1278 -0.0504 0.0102 84 -0.0253 -0.0018 -0.0079 0.0003 85 -0.1665 0.2105 -0.0148 0.0276 86 0.0424 0.0422 0.0088 0.0014 87 0.1245 -0.1444 -0.0472 0.0148 88 -0.0647 -0.0517 -0.0122 0.0027 89 -0.0357 0.0651 -0.0857 0.0050 90 0.0410 0.0310 0.0078 0.0011 91 -0.0994 0.1375 -0.0519 0.0123 92 -0.0934 -0.0746 -0.0172 0.0057 93 -0.0246 0.0800 -0.2091 0.0202 94 0.0533 0.0425 0.0100 0.0019 95 0.0389 -0.0509 0.0038 0.0017 96 -0.0187 -0.0119 -0.0029 0.0002 97 0.0523 -0.0540 -0.0503 0.0034 98 -0.0532 0.0969 -0.1286 0.0119 99 -0.1118 0.1872 -0.1996 0.0363 100 0.0372 0.0296 0.0069 0.0010 101 -0.0070 -0.0049 0.0014 0.0000 102 0.0043 -0.0009 -0.0251 0.0003 103 -0.0454 -0.0361 -0.0086 0.0015 104 0.2081 -0.3506 0.3812 0.1341 105 -0.0137 0.0464 -0.0778 0.0037 106 -0.4319 -0.3431 -0.0819 0.1354 107 0.2029 0.1626 0.0374 0.0301 108 -0.1290 0.1594 0.0080 0.0184 109 -0.1536 0.1540 0.1643 0.0327 110 -0.1769 -0.1399 -0.0314 0.0229 111 0.0886 -0.0666 -0.2016 0.0234 112 -0.0953 -0.0759 -0.0179 0.0068 113 -0.0622 0.0496 0.1213 0.0095 114 -0.3117 0.3768 0.0628 0.1107 115 -0.0230 -0.0253 -0.0095 0.0006 116 0.0250 -0.0148 -0.0208 0.0006 117 -0.0660 0.0687 0.0608 0.0061 118 -0.0225 -0.0179 -0.0042 0.0004 119 0.0095 -0.0087 -0.0128 0.0002 120 -0.0904 -0.0721 -0.0169 0.0065 121 0.0122 0.0080 -0.0992 0.0048 122 -0.0318 -0.0212 -0.0031 0.0007 123 0.0219 -0.0267 -0.0268 0.0009 124 -0.0004 0.0015 -0.0039 0.0000 125 0.0126 0.0100 0.0023 0.0001 126 0.0697 0.0558 0.0126 0.0040 127 -0.0159 0.0433 -0.1026 0.0062 128 -0.0130 0.0230 -0.0282 0.0007 129 0.0271 -0.0250 -0.0373 0.0014 130 -0.0141 0.0291 -0.0487 0.0017 131 -0.0086 -0.0080 -0.0022 0.0001 132 -0.0199 0.0231 0.0079 0.0005 133 -0.0150 -0.0119 -0.0028 0.0002 134 0.0064 -0.0067 -0.0058 0.0001 135 -0.0112 -0.0089 -0.0021 0.0001 136 -0.0078 -0.0051 -0.0012 0.0000 137 -0.0618 0.0736 0.0174 0.0048 138 0.0477 -0.0511 -0.0382 0.0032 139 -0.0147 -0.0114 -0.0025 0.0002 140 0.0046 0.0124 -0.0776 0.0031 141 0.0060 0.0174 0.0088 0.0002 142 -0.0950 0.0961 0.0916 0.0135 143 0.1004 -0.1108 -0.0636 0.0134 144 0.0175 0.0130 0.0031 0.0002 145 0.0503 -0.0654 0.0078 0.0035 146 0.0504 0.0401 0.0094 0.0022 147 0.0246 -0.0187 -0.0312 0.0010 148 0.0310 0.0272 0.0081 0.0009 149 -0.0620 -0.0628 -0.0232 0.0043 150 0.0533 -0.0270 -0.0504 0.0032 151 0.1569 -0.1912 -0.0246 0.0321 152 -0.0241 0.0212 0.0354 0.0012 153 -0.1145 -0.0913 -0.0216 0.0114 154 -0.0808 0.0801 0.0906 0.0111 155 -0.0068 -0.0057 -0.0013 0.0000 156 0.0105 -0.0113 -0.0063 0.0001 157 -0.1587 -0.1264 -0.0297 0.0221 158 0.0496 -0.0540 -0.0357 0.0035 159 0.0232 -0.0276 -0.0280 0.0011 160 0.0402 0.0291 0.0055 0.0013 161 -0.0805 -0.0572 -0.0102 0.0052 162 0.0460 -0.0565 -0.0556 0.0045 163 -0.1389 0.1369 0.1606 0.0342 164 -0.0052 -0.0034 -0.0005 0.0000 165 0.0057 -0.0064 -0.0059 0.0001 166 0.0638 -0.0646 -0.0663 0.0068 167 -0.0010 0.0024 -0.0023 0.0000 168 0.0144 -0.0261 0.0256 0.0008 169 0.0281 -0.0428 0.0443 0.0025 170 0.1381 0.1113 0.0250 0.0174 171 0.0590 0.0447 0.0125 0.0031 172 0.0015 0.0027 -0.0072 0.0000 173 0.0134 0.0106 0.0032 0.0002 174 0.0270 0.0217 0.0051 0.0007 175 0.0047 -0.0079 0.0086 0.0001 176 0.0314 -0.0177 -0.0449 0.0018 177 -0.0355 -0.0342 -0.0136 0.0014 178 0.0502 -0.0596 -0.0147 0.0035 179 0.0135 0.0100 0.0012 0.0002 180 -0.1008 0.0791 0.2044 0.0322 181 -0.0286 -0.0233 -0.0053 0.0008 182 0.0780 -0.1020 0.0180 0.0093 183 0.1541 0.1222 0.0288 0.0220 184 -0.1201 0.1692 -0.0772 0.0273 185 -0.0001 0.0103 -0.0413 0.0010 186 -0.0466 -0.0371 -0.0089 0.0020 187 0.0097 0.0070 0.0015 0.0001 188 -0.0095 0.0097 0.0122 0.0002 189 0.0498 -0.0593 -0.0140 0.0035 190 -0.0133 -0.0001 0.0096 0.0002 191 -0.0029 -0.0113 -0.0108 0.0001 192 0.0353 0.0329 0.0099 0.0014 193 -0.0337 0.0290 0.0192 0.0013 194 -0.0005 0.0027 -0.0111 0.0001 195 0.0390 0.0312 0.0071 0.0015 196 0.0175 -0.0264 0.0191 0.0008 197 -0.0112 0.0154 -0.0059 0.0002 198 0.0470 0.0372 0.0088 0.0021 199 -0.0461 0.0685 -0.0419 0.0050 200 -0.0171 0.0218 0.0059 0.0005 201 -0.0123 -0.0072 -0.0018 0.0001 202 -0.0432 0.0548 -0.0018 0.0028 203 -0.0072 -0.0061 -0.0013 0.0001 204 -0.0071 -0.0057 -0.0017 0.0001 205 0.0056 -0.0080 0.0039 0.0001 206 -0.0496 -0.0394 -0.0088 0.0024 207 0.0358 -0.0077 -0.1608 0.0163 208 0.0307 -0.0436 0.0210 0.0020 209 0.0031 0.0017 0.0010 0.0000 210 0.0269 -0.0421 0.0356 0.0023 211 -0.0079 0.0051 0.0208 0.0003 212 -0.0282 -0.0225 -0.0053 0.0008 213 -0.0158 -0.0127 -0.0028 0.0003 214 -0.0232 0.0373 -0.0340 0.0019 215 0.0427 -0.0672 0.0575 0.0059 216 -0.1125 -0.0897 -0.0207 0.0131 217 0.0022 -0.0387 0.1527 0.0157 218 0.0127 -0.0170 0.0047 0.0003 219 0.0435 0.0346 0.0081 0.0020 220 0.0743 0.0592 0.0139 0.0060 221 0.0849 -0.1112 0.0202 0.0131 222 0.0014 0.0061 0.0002 0.0000 223 -0.1836 0.2394 -0.0381 0.0609 224 0.0132 -0.0190 0.0054 0.0004 225 0.0076 0.0021 0.0017 0.0000 226 0.2241 -0.2893 0.0334 0.0901 227 -0.1630 0.2192 -0.0617 0.0526 228 0.0111 -0.0124 -0.0076 0.0002 229 -0.0346 -0.0112 -0.0059 0.0009 230 0.0786 -0.1060 0.0090 0.0119 231 -0.0371 -0.0300 -0.0069 0.0016 232 -0.0012 0.0028 -0.0060 0.0000 233 -0.0285 -0.0227 -0.0053 0.0009 234 -0.0033 -0.0027 -0.0006 0.0000 235 0.0884 -0.1261 0.0644 0.0195 236 -0.0106 0.0160 -0.0115 0.0004 237 0.0103 -0.0176 0.0198 0.0006 238 0.0133 -0.0198 0.0135 0.0005 239 -0.0026 -0.0022 0.0000 0.0000 240 0.0005 0.0001 0.0023 0.0000 241 0.0174 -0.0247 0.0120 0.0007 242 0.0874 -0.0816 -0.1197 0.0204 243 -0.1568 -0.1248 -0.0293 0.0293 244 -0.0757 -0.0605 -0.0143 0.0068 245 0.0232 0.0186 0.0043 0.0006 246 -0.0913 0.1187 -0.0168 0.0163 247 -0.0105 -0.0084 -0.0020 0.0001 248 -0.0282 0.0452 -0.0415 0.0033 249 -0.0375 0.0406 0.0278 0.0028 250 -0.1132 0.1231 0.0808 0.0250 251 -0.0041 0.0016 0.0174 0.0002 252 0.0057 0.0044 -0.0001 0.0000 253 -0.0067 -0.0049 -0.0013 0.0001 254 -0.0077 -0.0075 0.0728 0.0039 255 0.0133 0.0106 0.0025 0.0002 256 0.0693 -0.0570 -0.1276 0.0177 257 -0.1045 -0.0832 -0.0196 0.0133 258 -0.0005 -0.0005 0.0000 0.0000 259 0.0300 -0.0458 0.0360 0.0031 260 0.0536 0.0428 0.0099 0.0035 261 0.0182 0.0145 0.0034 0.0004 262 0.0181 -0.0166 -0.0274 0.0010 263 -0.0912 0.1047 0.0422 0.0155 264 -0.0037 -0.0108 -0.0105 0.0002 265 0.0720 -0.0610 -0.1193 0.0171 266 0.0530 0.0419 0.0098 0.0034 267 0.0324 -0.0572 0.0693 0.0068 268 0.0681 0.0542 0.0129 0.0057 269 -0.0188 0.0324 -0.0381 0.0021 270 0.0077 0.0068 0.0011 0.0001 271 0.0075 0.0087 0.0022 0.0001 272 -0.1816 0.2069 0.0902 0.0626 273 0.1257 -0.1562 -0.0074 0.0301 274 0.0006 -0.0004 0.0003 0.0000 275 0.2193 -0.2797 0.0185 0.0951 276 0.0224 0.0166 0.0042 0.0006 277 -0.0035 -0.0160 0.0870 0.0059 278 -0.0424 -0.0337 -0.0081 0.0023 279 -0.0247 -0.0052 0.1519 0.0179 280 0.0055 0.0261 -0.1423 0.0159 281 -0.0604 -0.0472 -0.0116 0.0046 282 -0.0816 0.1143 -0.0481 0.0167 283 0.0493 0.0404 0.0088 0.0031 284 0.0282 -0.0303 -0.0257 0.0018 285 0.0882 0.0687 0.0161 0.0097 286 0.0852 -0.1033 -0.0215 0.0141 287 -0.0668 0.0794 0.0177 0.0085 288 0.1377 0.1096 0.0257 0.0242 289 -0.0583 -0.0459 -0.0115 0.0043 290 -0.0440 0.0966 -0.1758 0.0323 291 0.0248 -0.0492 0.0756 0.0067 292 -0.0857 -0.0685 -0.0160 0.0095 293 0.0164 0.0129 0.0031 0.0003 294 0.0340 -0.0391 -0.0144 0.0022 295 -0.0080 -0.0071 0.0702 0.0039 296 0.0424 0.0339 0.0082 0.0023 297 -0.0057 0.0238 -0.0722 0.0045 298 -0.0131 -0.0105 -0.0022 0.0002 299 0.0133 -0.0327 0.0690 0.0047 300 0.0079 -0.0271 0.0723 0.0047 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0001 -0.0003 0.0001 0.0000 2 0.0004 0.0000 0.0001 0.0000 3 -0.0133 0.0052 0.0121 0.0056 4 0.0115 0.0138 0.0064 0.0058 5 0.0118 -0.0169 0.0091 0.0037 6 -0.0090 -0.0073 -0.0017 0.0010 7 -0.0432 0.0726 -0.0777 0.0656 8 0.0005 -0.0047 0.0174 0.0012 9 -0.0039 -0.0059 0.0463 0.0068 10 0.0003 0.0002 0.0000 0.0000 11 -0.0043 0.0046 0.0035 0.0002 12 0.0268 0.0213 0.0050 0.0031 13 0.0195 -0.0339 0.0401 0.0080 14 0.0125 0.0099 0.0023 0.0006 15 -0.0186 0.0288 -0.0233 0.0041 16 0.0145 0.0116 0.0027 0.0008 17 -0.0088 -0.0070 -0.0016 0.0003 18 0.0545 -0.0794 0.0460 0.0248 19 0.0069 0.0025 0.0024 0.0001 20 0.0157 -0.0252 0.0212 0.0029 21 -0.0060 0.0065 0.0045 0.0002 22 0.0104 0.0083 0.0020 0.0004 23 -0.0066 0.0067 0.0064 0.0003 24 -0.0101 0.0100 0.0112 0.0007 25 0.0023 0.0018 0.0004 0.0000 26 0.0099 0.0080 0.0018 0.0003 27 -0.0108 0.0196 -0.0264 0.0024 28 -0.0286 -0.0230 -0.0052 0.0027 29 0.0126 0.0091 0.0032 0.0005 30 -0.0334 0.0589 -0.0713 0.0183 31 -0.0068 -0.0054 -0.0008 0.0001 32 -0.0237 0.0246 0.0220 0.0031 33 0.0100 0.0028 -0.0658 0.0082 34 0.0211 0.0148 0.0021 0.0012 35 0.0169 -0.0181 -0.0258 0.0023 36 0.0461 0.0367 0.0085 0.0062 37 0.0803 -0.1331 0.1380 0.0758 38 0.0045 -0.0195 -0.0020 0.0007 39 -0.0180 -0.0003 -0.0014 0.0006 40 0.0255 -0.0302 -0.0176 0.0032 41 0.0334 0.0248 0.0054 0.0030 42 0.0262 -0.0147 -0.0774 0.0115 43 -0.0204 -0.0156 -0.0033 0.0011 44 0.0193 -0.0201 -0.0202 0.0019 45 0.0199 -0.0322 0.0213 0.0030 46 0.0397 0.0306 0.0078 0.0041 47 0.0168 0.0136 0.0031 0.0008 48 0.0351 -0.0488 0.0205 0.0063 49 0.0307 -0.0289 -0.0327 0.0044 50 -0.0238 -0.0206 -0.0061 0.0016 51 -0.0165 -0.0128 -0.0028 0.0007 52 0.0345 -0.0254 -0.0772 0.0118 53 0.0686 -0.1367 0.2151 0.1040 54 0.1611 -0.2698 0.2875 0.2646 55 0.1846 0.1470 0.0346 0.0826 56 -0.1300 0.1542 0.0384 0.0596 57 -0.1331 0.1640 0.0138 0.0631 58 0.0255 -0.0375 0.0231 0.0036 59 0.0781 -0.1643 0.2825 0.1549 60 -0.0126 -0.0101 -0.0023 0.0004 61 -0.0455 -0.0362 -0.0085 0.0047 62 0.0033 0.0026 0.0006 0.0000 63 0.0373 0.0295 0.0070 0.0031 64 0.0835 -0.0890 -0.0675 0.0258 65 -0.0199 0.0238 0.0049 0.0013 66 -0.1360 -0.1084 -0.0255 0.0401 67 -0.0426 -0.0383 -0.0105 0.0044 68 0.0432 -0.0397 -0.0388 0.0064 69 -0.0078 0.0211 -0.0482 0.0036 70 -0.1949 -0.1552 -0.0365 0.0806 71 -0.0253 0.0272 0.0252 0.0025 72 0.0921 0.0731 0.0171 0.0177 73 -0.0899 0.0897 0.0981 0.0321 74 -0.1274 -0.1014 -0.0238 0.0335 75 0.1915 -0.1812 -0.2304 0.1511 76 -0.1546 -0.1280 -0.0329 0.0510 77 0.1032 -0.0616 -0.0772 0.0245 78 0.1551 0.1448 0.0442 0.0563 79 -0.0407 0.0197 0.1061 0.0159 80 0.0532 0.0438 0.0126 0.0059 81 0.1810 -0.1845 -0.1814 0.1190 82 0.0237 -0.0199 -0.0421 0.0032 83 0.0449 -0.0690 0.0424 0.0101 84 0.0177 0.0044 0.0065 0.0004 85 0.0845 -0.1092 0.0178 0.0225 86 -0.0210 -0.0211 -0.0045 0.0010 87 -0.0671 0.0688 0.0642 0.0155 88 0.0477 0.0380 0.0090 0.0044 89 0.0328 -0.0541 0.0547 0.0080 90 -0.0229 -0.0174 -0.0046 0.0010 91 0.0533 -0.0817 0.0618 0.0151 92 0.0720 0.0575 0.0133 0.0098 93 0.0251 -0.0628 0.1332 0.0249 94 -0.0393 -0.0314 -0.0074 0.0029 95 -0.0220 0.0292 -0.0032 0.0015 96 0.0131 0.0087 0.0022 0.0003 97 -0.0251 0.0285 0.0131 0.0017 98 0.0286 -0.0512 0.0653 0.0083 99 0.0654 -0.1067 0.1046 0.0285 100 -0.0194 -0.0154 -0.0036 0.0007 101 0.0067 0.0048 -0.0005 0.0001 102 -0.0033 0.0018 0.0157 0.0003 103 0.0257 0.0204 0.0049 0.0012 104 -0.1246 0.2149 -0.2495 0.1279 105 -0.0011 -0.0211 0.0649 0.0048 106 0.2683 0.2134 0.0512 0.1227 107 -0.1111 -0.0889 -0.0202 0.0211 108 0.0745 -0.0961 0.0125 0.0152 109 0.1114 -0.1165 -0.0988 0.0362 110 0.1323 0.1046 0.0236 0.0292 111 -0.0698 0.0568 0.1398 0.0278 112 0.0696 0.0555 0.0131 0.0080 113 0.0577 -0.0594 -0.0561 0.0098 114 0.2063 -0.2466 -0.0534 0.1037 115 0.0188 0.0202 0.0076 0.0008 116 -0.0192 0.0108 0.0162 0.0007 117 0.0479 -0.0489 -0.0479 0.0065 118 0.0179 0.0142 0.0033 0.0005 119 -0.0056 0.0056 0.0061 0.0001 120 0.0618 0.0492 0.0116 0.0059 121 -0.0285 0.0230 0.0546 0.0040 122 0.0259 0.0175 0.0026 0.0009 123 -0.0169 0.0208 0.0211 0.0011 124 -0.0002 -0.0009 0.0046 0.0000 125 -0.0099 -0.0079 -0.0019 0.0002 126 -0.0506 -0.0403 -0.0092 0.0039 127 -0.0031 -0.0077 0.0518 0.0025 128 -0.0040 0.0046 0.0011 0.0000 129 -0.0252 0.0227 0.0350 0.0021 130 -0.0012 -0.0007 0.0100 0.0001 131 0.0181 0.0152 0.0041 0.0005 132 0.0117 -0.0075 -0.0300 0.0010 133 -0.0007 -0.0006 -0.0002 0.0000 134 0.0092 -0.0091 -0.0105 0.0002 135 0.0067 0.0053 0.0012 0.0001 136 0.0037 0.0022 0.0004 0.0000 137 0.0450 -0.0511 -0.0227 0.0046 138 -0.0355 0.0391 0.0249 0.0030 139 0.0253 0.0199 0.0046 0.0009 140 -0.0165 0.0097 0.0470 0.0023 141 -0.0051 -0.0165 -0.0052 0.0003 142 0.0927 -0.1069 -0.0348 0.0186 143 -0.0675 0.0703 0.0605 0.0115 144 -0.0142 -0.0109 -0.0027 0.0003 145 -0.0187 0.0266 -0.0125 0.0011 146 -0.0424 -0.0338 -0.0079 0.0026 147 -0.0203 0.0161 0.0242 0.0011 148 -0.0235 -0.0208 -0.0062 0.0009 149 0.0483 0.0490 0.0184 0.0044 150 -0.0420 0.0212 0.0407 0.0033 151 -0.0890 0.1109 0.0032 0.0173 152 0.0284 -0.0355 0.0021 0.0018 153 0.0741 0.0592 0.0138 0.0078 154 0.0453 -0.0421 -0.0626 0.0066 155 0.0045 0.0036 0.0010 0.0000 156 -0.0038 0.0026 0.0080 0.0001 157 0.1120 0.0892 0.0210 0.0177 158 -0.0316 0.0353 0.0189 0.0022 159 -0.0177 0.0210 0.0224 0.0011 160 -0.0310 -0.0225 -0.0042 0.0012 161 0.0635 0.0453 0.0079 0.0051 162 -0.0350 0.0424 0.0463 0.0043 163 0.1071 -0.1152 -0.0827 0.0262 164 0.0036 0.0024 0.0004 0.0000 165 -0.0037 0.0041 0.0039 0.0000 166 -0.0525 0.0586 0.0313 0.0059 167 0.0055 0.0024 0.0026 0.0000 168 -0.0083 0.0165 -0.0194 0.0006 169 -0.0195 0.0306 -0.0295 0.0018 170 -0.0758 -0.0614 -0.0137 0.0079 171 -0.0386 -0.0291 -0.0081 0.0020 172 0.0008 -0.0047 0.0076 0.0001 173 -0.0091 -0.0069 -0.0024 0.0001 174 0.0003 0.0001 0.0001 0.0000 175 0.0008 -0.0051 0.0173 0.0003 176 -0.0236 0.0145 0.0286 0.0013 177 0.0263 0.0256 0.0095 0.0012 178 -0.0295 0.0352 0.0079 0.0017 179 -0.0133 -0.0102 -0.0015 0.0002 180 0.0542 -0.0359 -0.1383 0.0188 181 0.0029 0.0027 0.0004 0.0000 182 -0.0561 0.0804 -0.0426 0.0091 183 -0.0900 -0.0713 -0.0168 0.0108 184 0.1043 -0.1443 0.0562 0.0278 185 0.0006 -0.0062 0.0219 0.0004 186 0.0337 0.0268 0.0064 0.0015 187 -0.0062 -0.0045 -0.0010 0.0000 188 0.0061 -0.0063 -0.0074 0.0001 189 -0.0353 0.0392 0.0221 0.0026 190 0.0096 0.0015 -0.0058 0.0001 191 0.0035 0.0081 0.0072 0.0001 192 0.0126 0.0097 0.0049 0.0002 193 0.0029 -0.0116 0.0234 0.0005 194 0.0142 -0.0130 -0.0110 0.0004 195 -0.0344 -0.0279 -0.0066 0.0016 196 -0.0054 0.0074 -0.0020 0.0001 197 0.0184 -0.0296 0.0277 0.0015 198 -0.0394 -0.0312 -0.0073 0.0020 199 0.0278 -0.0367 0.0093 0.0017 200 0.0121 -0.0150 -0.0058 0.0003 201 0.0087 0.0051 0.0011 0.0001 202 0.0316 -0.0371 -0.0109 0.0019 203 0.0015 0.0014 0.0003 0.0000 204 0.0029 0.0026 0.0008 0.0000 205 0.0000 -0.0009 0.0025 0.0000 206 0.0504 0.0400 0.0090 0.0031 207 -0.0238 0.0016 0.1236 0.0118 208 -0.0101 0.0147 -0.0075 0.0003 209 -0.0172 -0.0132 -0.0035 0.0004 210 -0.0255 0.0395 -0.0313 0.0023 211 0.0242 -0.0207 -0.0420 0.0020 212 0.0034 0.0028 0.0007 0.0000 213 0.0208 0.0166 0.0038 0.0005 214 -0.0083 0.0066 0.0153 0.0003 215 -0.0215 0.0336 -0.0277 0.0017 216 0.0916 0.0731 0.0170 0.0101 217 0.0018 0.0247 -0.1147 0.0097 218 -0.0061 0.0081 -0.0021 0.0001 219 -0.0376 -0.0300 -0.0070 0.0016 220 -0.0651 -0.0519 -0.0122 0.0048 221 -0.0575 0.0758 -0.0158 0.0063 222 -0.0015 -0.0046 -0.0002 0.0000 223 0.1240 -0.1626 0.0294 0.0288 224 -0.0101 0.0148 -0.0053 0.0002 225 -0.0059 -0.0017 -0.0014 0.0000 226 -0.1690 0.2221 -0.0418 0.0530 227 0.1460 -0.2013 0.0768 0.0449 228 -0.0116 0.0150 -0.0007 0.0002 229 0.0313 0.0099 0.0045 0.0007 230 -0.0732 0.0965 0.0003 0.0095 231 0.0329 0.0266 0.0061 0.0012 232 0.0022 -0.0080 0.0227 0.0004 233 0.0139 0.0111 0.0026 0.0002 234 0.0007 0.0006 0.0001 0.0000 235 -0.0923 0.1295 -0.0582 0.0182 236 0.0135 -0.0195 0.0109 0.0004 237 -0.0164 0.0248 -0.0181 0.0008 238 -0.0106 0.0164 -0.0133 0.0004 239 0.0031 0.0021 -0.0001 0.0000 240 0.0005 -0.0014 -0.0026 0.0000 241 -0.0155 0.0212 -0.0077 0.0005 242 -0.0888 0.0799 0.1344 0.0201 243 0.1509 0.1201 0.0282 0.0237 244 0.0730 0.0583 0.0138 0.0055 245 -0.0126 -0.0101 -0.0024 0.0002 246 0.0696 -0.0838 -0.0154 0.0075 247 -0.0151 -0.0120 -0.0028 0.0002 248 0.0203 -0.0359 0.0442 0.0023 249 0.0666 -0.0755 -0.0347 0.0070 250 0.1233 -0.1377 -0.0727 0.0242 251 0.0077 -0.0074 -0.0127 0.0002 252 -0.0074 -0.0052 -0.0005 0.0001 253 0.0049 0.0036 0.0010 0.0000 254 0.0222 -0.0125 -0.0653 0.0030 255 -0.0076 -0.0060 -0.0014 0.0001 256 -0.0696 0.0627 0.1050 0.0121 257 0.0957 0.0763 0.0180 0.0093 258 0.0079 0.0063 0.0014 0.0001 259 0.0183 -0.0121 -0.0474 0.0017 260 -0.0422 -0.0335 -0.0077 0.0018 261 -0.0229 -0.0183 -0.0043 0.0005 262 -0.0095 0.0065 0.0239 0.0004 263 0.1081 -0.1183 -0.0748 0.0189 264 0.0060 0.0095 0.0082 0.0001 265 -0.0491 0.0390 0.0908 0.0073 266 -0.0810 -0.0642 -0.0151 0.0066 267 -0.0098 0.0248 -0.0522 0.0021 268 -0.0660 -0.0526 -0.0125 0.0044 269 0.0046 -0.0083 0.0121 0.0001 270 -0.0147 -0.0121 -0.0026 0.0002 271 0.0170 0.0111 0.0024 0.0003 272 0.1706 -0.1954 -0.0823 0.0441 273 -0.1036 0.1250 0.0216 0.0160 274 0.0222 0.0184 0.0041 0.0005 275 -0.1928 0.2415 0.0016 0.0566 276 -0.0143 -0.0104 -0.0026 0.0002 277 -0.0115 0.0326 -0.0776 0.0043 278 0.0421 0.0333 0.0081 0.0017 279 0.0049 0.0284 -0.1442 0.0127 280 0.0111 -0.0402 0.1136 0.0086 281 0.0648 0.0506 0.0125 0.0041 282 0.0757 -0.1063 0.0460 0.0112 283 -0.0553 -0.0452 -0.0100 0.0030 284 -0.0173 0.0184 0.0181 0.0006 285 -0.0936 -0.0736 -0.0171 0.0084 286 -0.0598 0.0680 0.0367 0.0056 287 0.0566 -0.0627 -0.0341 0.0048 288 -0.1277 -0.1017 -0.0238 0.0158 289 0.0672 0.0530 0.0132 0.0044 290 0.0596 -0.1176 0.1814 0.0292 291 -0.0257 0.0448 -0.0525 0.0031 292 0.0662 0.0530 0.0123 0.0042 293 -0.0090 -0.0072 -0.0017 0.0001 294 -0.0276 0.0327 0.0074 0.0011 295 0.0133 -0.0039 -0.0523 0.0017 296 -0.0395 -0.0315 -0.0076 0.0015 297 0.0031 -0.0182 0.0626 0.0024 298 0.0129 0.0103 0.0021 0.0002 299 -0.0112 0.0288 -0.0637 0.0029 300 -0.0121 0.0315 -0.0692 0.0034 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.0693 -0.0012 -0.0385 2 0.0105 0.0617 0.0520 3 -0.6350 -0.7797 -0.3436 4 -0.8243 0.4221 0.5348 5 -0.2588 -0.1802 -0.0017 6 -0.1871 0.1712 0.2552 7 -0.1718 -0.3498 -0.2309 8 0.0269 0.0690 0.0178 9 0.0430 0.1611 0.0244 10 0.0144 -0.0236 0.0233 11 -0.0469 -0.0278 -0.0214 12 0.0448 0.0186 -0.3183 13 0.3156 0.3613 0.1519 14 0.0305 -0.0255 -0.0552 15 -0.4785 -0.4450 -0.1685 16 0.1432 -0.0278 -0.6480 17 -0.0393 -0.0157 0.2766 18 0.7652 0.7356 0.3608 19 0.0233 0.0220 -0.0124 20 0.2848 0.2850 0.1228 21 0.1233 0.1104 0.0052 22 -0.0014 0.0061 -0.0114 23 0.0059 0.0223 -0.0172 24 0.3315 0.2948 0.0346 25 0.0496 -0.0213 -0.1713 26 -0.3188 0.1472 1.0881 27 0.2816 0.1499 -0.0067 28 0.1153 -0.0622 -0.3570 29 -0.0737 0.0399 0.2111 30 0.2197 -0.0196 -0.1180 31 -0.0165 0.0080 0.0618 32 -0.1621 -0.0688 -0.0975 33 0.0357 -0.1516 -0.0003 34 0.0666 -0.0438 -0.2124 35 -0.0523 -0.1065 0.0502 36 -0.1483 0.1206 0.2775 37 -0.4015 0.0584 0.2899 38 -0.0548 -0.0328 0.0716 39 0.0088 0.0294 0.0482 40 -0.0912 -0.1181 0.0702 41 0.0518 -0.0266 -0.1947 42 -0.0818 -0.2772 0.0251 43 -0.0443 0.0248 0.1446 44 -0.0767 -0.1152 0.0428 45 0.0428 0.0901 0.0930 46 -0.0582 0.0688 0.0336 47 -0.0125 0.0210 -0.0279 48 0.1274 0.1579 0.1579 49 0.0300 -0.0660 0.0833 50 -0.0074 -0.0143 0.0948 51 -0.0364 0.0128 0.1415 52 0.0157 -0.1987 0.0731 53 -0.1025 0.5080 0.3555 54 0.2511 0.9879 0.7865 55 -0.1782 0.2384 -0.0620 56 -0.3578 -0.1796 -0.4895 57 -0.1844 -0.1091 -0.4839 58 -0.0271 0.0418 0.0977 59 -0.0006 0.7735 0.4501 60 0.0173 -0.0279 0.0279 61 0.0061 -0.0426 0.1482 62 0.0503 -0.0506 -0.0526 63 -0.0800 0.0781 0.0952 64 0.0307 -0.1605 0.2496 65 0.0047 0.0171 -0.0644 66 0.1236 -0.1890 0.1448 67 -0.1409 0.0622 0.3320 68 -0.2491 -0.3172 0.0469 69 -0.0099 -0.1390 -0.0589 70 0.0757 -0.1789 0.3556 71 -0.3556 -0.2140 -0.1409 72 0.0644 -0.0010 -0.3264 73 -0.3685 -0.0247 -0.3147 74 -0.2388 0.1277 0.7391 75 -0.0644 -0.6809 0.4864 76 0.0615 -0.1462 0.2489 77 -0.2723 -0.4806 0.0504 78 0.2755 -0.0256 -0.8190 79 0.3013 0.5384 0.0124 80 0.1010 -0.0421 -0.2949 81 0.0279 -0.4752 0.5103 82 0.0036 -0.1126 0.0550 83 0.2174 0.2950 0.2358 84 0.0586 0.0006 -0.0702 85 0.1846 0.1971 0.3356 86 0.0380 -0.0357 -0.0050 87 -0.1514 0.0553 -0.2171 88 -0.0720 0.0939 -0.0147 89 -0.2212 -0.0260 0.1074 90 0.0662 -0.0697 -0.0787 91 0.1839 0.3155 0.2576 92 -0.1474 0.1700 0.0599 93 -0.0537 0.3222 0.1621 94 -0.1395 0.0794 0.4059 95 0.0529 0.0326 -0.0712 96 0.0089 -0.0035 -0.0489 97 0.0773 0.0973 -0.0638 98 -0.1518 0.0578 0.1115 99 -0.0508 0.2461 0.2827 100 -0.0047 -0.0184 0.1040 101 0.0072 -0.0125 -0.0170 102 0.0125 0.0511 -0.0033 103 0.0135 0.0261 -0.1811 104 -0.0904 -0.7556 -0.6057 105 0.2296 0.3626 0.1047 106 -0.0478 0.2278 -0.6648 107 0.2016 -0.2526 0.0302 108 0.0183 0.0493 0.2671 109 -0.0195 -0.2863 0.3156 110 0.2635 -0.1595 -0.7711 111 0.4468 0.7357 -0.0761 112 0.1074 -0.0653 -0.2955 113 0.1096 -0.0664 0.1833 114 0.0488 -0.1076 0.6849 115 0.0732 -0.0118 -0.1462 116 0.0761 0.1238 0.0062 117 -0.0369 -0.1608 0.1270 118 -0.0329 0.0395 0.0069 119 0.0652 0.0685 -0.0030 120 -0.0408 0.0732 -0.0932 121 -0.0437 0.1149 -0.0711 122 0.0490 -0.0483 -0.1487 123 0.0985 0.1278 -0.0483 124 0.0112 0.0216 0.0045 125 0.0116 -0.0156 0.0046 126 0.0483 -0.0678 0.0325 127 -0.0206 0.1258 0.0177 128 0.0185 0.0181 -0.0090 129 0.0968 0.1756 -0.0414 130 -0.0086 0.0198 -0.0004 131 0.0895 -0.0652 -0.1802 132 0.0354 -0.0543 0.0268 133 0.0304 -0.0211 -0.0731 134 0.0812 0.0358 0.0400 135 0.0107 -0.0039 -0.0412 136 -0.0092 0.0096 0.0057 137 -0.0342 -0.0899 0.1331 138 -0.1545 -0.0560 -0.1372 139 0.1068 -0.0807 -0.2195 140 0.1568 0.2536 0.0026 141 0.0224 -0.0048 -0.0176 142 0.1555 0.0292 0.3261 143 -0.1517 0.0448 -0.2220 144 0.0028 -0.0149 0.0412 145 -0.0579 -0.0799 -0.0832 146 0.0290 -0.0764 0.1694 147 0.0809 0.1365 -0.0225 148 -0.0554 0.0215 0.1404 149 0.1315 -0.0010 -0.3181 150 0.1549 0.2649 0.0110 151 -0.1381 -0.1011 -0.3298 152 -0.0197 -0.0096 0.0935 153 -0.0466 0.0894 -0.1315 154 0.0229 -0.1534 0.1197 155 0.0044 -0.0008 -0.0192 156 0.0003 0.0223 -0.0069 157 -0.0913 0.1511 -0.1550 158 -0.0293 0.0286 -0.1020 159 0.0819 0.1218 -0.0484 160 -0.0403 0.0293 0.1479 161 0.0883 -0.0709 -0.3181 162 0.1837 0.2611 -0.0972 163 0.1461 -0.1102 0.3429 164 0.0064 -0.0051 -0.0192 165 0.0091 0.0173 -0.0105 166 -0.0660 0.0334 -0.1728 167 -0.0010 0.0149 -0.0230 168 -0.0096 -0.0590 -0.0467 169 -0.0536 -0.1261 -0.0971 170 0.0436 -0.0756 0.1101 171 -0.0096 -0.0195 0.0987 172 0.0038 0.0244 0.0152 173 -0.0044 -0.0048 0.0328 174 -0.0145 0.0243 -0.0253 175 0.0205 0.0639 0.0181 176 0.0728 0.1482 -0.0111 177 0.0634 -0.0078 -0.1644 178 -0.0027 0.0197 -0.0970 179 -0.0184 0.0118 0.0639 180 -0.0951 -0.4544 0.0809 181 0.0163 -0.0211 -0.0013 182 -0.0905 -0.1887 -0.2373 183 0.0644 -0.0947 0.0603 184 0.0780 0.2161 0.4099 185 0.0689 0.1152 0.0302 186 0.0551 -0.0274 -0.1747 187 -0.0043 0.0008 0.0241 188 -0.0119 -0.0296 0.0156 189 0.0635 0.1111 -0.0955 190 -0.0100 -0.0396 -0.0298 191 0.0290 0.0245 -0.0443 192 0.0257 0.0211 -0.1297 193 0.0520 0.1067 0.0529 194 -0.0893 -0.1037 0.0136 195 -0.0584 0.0254 0.1855 196 -0.0379 -0.0356 -0.0274 197 0.0226 0.0939 0.0856 198 -0.0671 0.0337 0.2171 199 0.0073 0.0316 0.1006 200 -0.0427 -0.0484 0.0347 201 0.0099 -0.0090 -0.0407 202 -0.1220 -0.1268 0.0787 203 0.0099 0.0064 -0.0784 204 -0.0115 0.0132 0.0238 205 -0.0366 -0.0215 -0.0024 206 0.0298 0.0466 -0.3690 207 0.2427 0.5321 0.0394 208 -0.0398 -0.0524 -0.0490 209 -0.0383 0.0037 0.1845 210 0.1083 0.0001 -0.0885 211 -0.1144 -0.2062 0.0354 212 0.0105 0.0350 -0.2026 213 0.0825 0.0228 -0.5432 214 0.3335 0.3074 0.0444 215 -0.1007 -0.1561 -0.1109 216 -0.0189 0.1080 -0.3604 217 -0.0296 -0.3378 -0.0734 218 -0.0353 -0.0339 -0.0288 219 0.0216 -0.0515 0.1039 220 0.0300 -0.0881 0.2150 221 -0.0347 -0.0706 -0.2140 222 -0.0071 0.0085 0.0196 223 0.0501 0.1206 0.4548 224 -0.0153 -0.0285 -0.0448 225 -0.0126 0.0055 0.0181 226 -0.0194 -0.1301 -0.6122 227 0.1172 0.3038 0.5737 228 -0.0060 -0.0072 -0.0427 229 0.0497 -0.0406 -0.1673 230 0.1240 0.0911 -0.2550 231 0.0861 -0.0436 -0.2754 232 0.1191 0.1569 0.0436 233 -0.0272 -0.0084 0.1815 234 -0.0010 -0.0015 0.0119 235 -0.0815 -0.2245 -0.3701 236 -0.0119 0.0204 0.0513 237 -0.0093 -0.0571 -0.0697 238 0.0048 -0.0327 -0.0442 239 -0.0024 0.0058 0.0054 240 0.0127 0.0012 0.0034 241 -0.0083 -0.0276 -0.0597 242 -0.4787 -0.0130 -0.3086 243 -0.1946 0.2242 0.0869 244 -0.1058 0.1149 0.0733 245 0.0019 -0.0120 0.0413 246 0.1562 0.0821 0.2589 247 0.0475 -0.0349 -0.1062 248 -0.0366 0.0919 0.0916 249 0.0885 -0.0246 0.2233 250 0.2279 -0.0176 0.4200 251 0.0085 -0.0289 0.0204 252 0.0090 -0.0077 -0.0109 253 0.0009 0.0021 -0.0097 254 0.0562 -0.1342 0.0446 255 0.0024 -0.0067 0.0157 256 -0.1994 0.1290 -0.2091 257 -0.0894 0.1302 -0.0771 258 -0.0312 0.0252 0.0603 259 0.1439 -0.0155 0.0597 260 0.0429 -0.0567 0.0089 261 0.0078 -0.0230 0.0574 262 -0.0262 0.0445 -0.0232 263 0.2696 0.0095 0.3743 264 -0.0189 0.0237 0.0028 265 -0.1187 0.1531 -0.1312 266 0.1261 -0.1376 -0.0900 267 0.0254 -0.1224 -0.0626 268 0.0670 -0.0899 0.0240 269 0.0371 0.0629 0.0298 270 0.0124 -0.0231 0.0381 271 -0.0798 0.0587 0.1949 272 0.3150 0.0244 0.5922 273 -0.1860 -0.0889 -0.3773 274 -0.0730 0.0551 0.1499 275 -0.2816 -0.2203 -0.7151 276 0.0130 -0.0227 0.0188 277 0.0276 -0.1908 -0.0845 278 -0.0481 0.0631 -0.0085 279 0.0566 -0.3495 -0.0667 280 0.0140 0.3229 0.1132 281 -0.0577 0.0893 -0.0622 282 0.0838 0.1927 0.3071 283 0.0710 -0.0845 -0.0079 284 -0.0422 0.0169 -0.0574 285 0.0940 -0.1333 0.0566 286 -0.1327 -0.0036 -0.2098 287 0.1021 -0.0119 0.1913 288 0.1361 -0.1926 0.0926 289 -0.0854 0.1058 0.0120 290 -0.1035 0.4145 0.3026 291 -0.0036 -0.1464 -0.1231 292 -0.0547 0.0888 -0.0875 293 0.0052 -0.0134 0.0286 294 -0.0266 -0.0010 -0.0947 295 0.0264 -0.1217 0.0160 296 0.0388 -0.0547 0.0237 297 -0.0275 0.1499 0.0453 298 0.0006 0.0059 -0.0280 299 0.0482 -0.1363 -0.0700 300 0.0402 -0.1576 -0.0789 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0000 0.0000 0.0000 -0.0595 2 0.0000 0.0000 0.0000 0.0649 3 0.0084 -0.0041 -0.0042 1.1495 4 -0.0095 0.0058 0.0034 -1.1459 5 -0.0031 0.0030 0.0000 -0.0760 6 0.0017 -0.0012 -0.0004 0.0661 7 0.0074 -0.0254 0.0180 -0.0026 8 0.0000 -0.0003 0.0003 0.0001 9 -0.0002 -0.0010 0.0011 0.0012 10 0.0000 0.0000 0.0000 0.0001 11 0.0002 -0.0001 -0.0001 0.0003 12 0.0012 0.0004 -0.0016 0.0007 13 0.0062 -0.0122 0.0061 0.0009 14 0.0004 -0.0003 -0.0001 -0.0010 15 0.0089 -0.0128 0.0039 -0.0042 16 0.0021 -0.0003 -0.0018 0.0005 17 0.0003 0.0001 -0.0005 -0.0004 18 0.0417 -0.0584 0.0166 -0.0725 19 0.0002 0.0001 0.0000 0.1426 20 0.0045 -0.0072 0.0026 -0.0831 21 -0.0007 0.0007 0.0000 0.0006 22 0.0000 0.0001 0.0000 0.0099 23 0.0000 0.0001 -0.0001 -0.0008 24 -0.0033 0.0029 0.0004 0.0006 25 0.0001 0.0000 -0.0001 0.0016 26 -0.0032 0.0012 0.0019 -0.0312 27 -0.0030 0.0029 0.0002 0.0513 28 -0.0033 0.0014 0.0018 -0.0138 29 -0.0009 0.0004 0.0007 0.0698 30 -0.0073 -0.0012 0.0084 -0.0516 31 0.0001 0.0000 0.0000 0.0127 32 0.0038 -0.0017 -0.0021 0.0051 33 0.0004 -0.0004 0.0000 -0.0264 34 0.0014 -0.0006 -0.0005 0.1928 35 -0.0009 0.0019 -0.0013 -0.1564 36 -0.0068 0.0044 0.0023 -0.0456 37 -0.0322 -0.0078 0.0400 -0.0152 38 -0.0002 0.0006 -0.0001 0.1538 39 -0.0002 0.0000 -0.0001 -0.1410 40 -0.0023 0.0036 -0.0012 -0.0027 41 0.0017 -0.0007 -0.0011 0.0056 42 -0.0021 0.0041 -0.0019 -0.0043 43 0.0009 -0.0004 -0.0005 0.0217 44 -0.0015 0.0023 -0.0009 -0.0147 45 0.0009 -0.0029 0.0020 -0.0395 46 -0.0023 0.0021 0.0003 0.0353 47 -0.0002 0.0003 -0.0001 -0.0051 48 0.0045 -0.0077 0.0032 0.0015 49 0.0009 0.0019 -0.0027 0.0576 50 0.0002 0.0003 -0.0006 -0.0574 51 0.0006 -0.0002 -0.0004 0.0187 52 0.0005 0.0050 -0.0056 -0.0300 53 -0.0070 -0.0694 0.0765 0.0080 54 0.0405 -0.2666 0.2261 -0.0016 55 -0.0329 0.0351 -0.0021 0.0083 56 0.0465 -0.0277 -0.0188 0.0082 57 0.0246 -0.0179 -0.0067 -0.0052 58 -0.0007 -0.0016 0.0023 -0.0007 59 0.0000 -0.1271 0.1271 -0.0089 60 -0.0002 0.0003 -0.0001 0.0007 61 -0.0003 0.0015 -0.0013 -0.0003 62 0.0002 -0.0001 0.0000 -0.0005 63 -0.0030 0.0023 0.0007 -0.0037 64 0.0026 0.0143 -0.0169 -0.0046 65 -0.0001 0.0004 -0.0003 -0.0015 66 -0.0168 0.0205 -0.0037 -0.0121 67 0.0060 -0.0024 -0.0035 0.0599 68 -0.0108 0.0126 -0.0018 0.0107 69 0.0001 -0.0029 0.0028 -0.0123 70 -0.0148 0.0278 -0.0130 0.0150 71 0.0090 -0.0058 -0.0035 -0.1589 72 0.0059 -0.0001 -0.0056 0.1283 73 0.0331 -0.0022 -0.0309 0.0199 74 0.0304 -0.0130 -0.0176 -0.0611 75 -0.0123 0.1234 -0.1121 -0.4423 76 -0.0095 0.0187 -0.0082 0.4451 77 -0.0281 0.0296 -0.0039 -1.0076 78 0.0427 -0.0037 -0.0362 1.1860 79 -0.0123 0.0106 0.0013 -0.1605 80 0.0054 -0.0018 -0.0037 -0.0774 81 0.0050 0.0877 -0.0925 0.0794 82 0.0001 0.0022 -0.0023 0.0054 83 0.0098 -0.0204 0.0100 -0.2437 84 0.0010 0.0000 -0.0005 0.2418 85 0.0156 -0.0215 0.0060 0.0150 86 -0.0008 0.0008 0.0000 -0.0095 87 0.0102 0.0038 -0.0139 0.0084 88 -0.0034 0.0036 -0.0001 0.0016 89 -0.0073 0.0014 0.0059 0.0081 90 -0.0015 0.0012 0.0004 0.0221 91 0.0098 -0.0258 0.0159 -0.0151 92 -0.0106 0.0098 0.0008 -0.0182 93 -0.0013 -0.0202 0.0216 0.0032 94 0.0055 -0.0025 -0.0030 -0.0059 95 -0.0012 0.0010 0.0002 0.0075 96 0.0001 0.0000 -0.0001 -0.0080 97 -0.0019 0.0028 -0.0008 0.0013 98 -0.0043 -0.0030 0.0073 -0.0099 99 -0.0033 -0.0263 0.0296 -0.0033 100 0.0001 0.0003 -0.0004 0.0000 101 0.0000 -0.0001 0.0000 -0.0010 102 0.0000 0.0001 -0.0001 0.0005 103 0.0003 0.0005 -0.0009 -0.0015 104 0.0113 -0.1624 0.1511 0.0012 105 -0.0002 -0.0076 0.0068 -0.3911 106 -0.0128 0.0486 -0.0341 0.6225 107 -0.0224 0.0225 -0.0006 -0.1986 108 0.0014 -0.0047 0.0033 -0.0169 109 -0.0022 0.0334 -0.0312 0.0049 110 0.0349 -0.0167 -0.0182 0.0000 111 -0.0312 0.0418 -0.0106 -0.0102 112 0.0075 -0.0036 -0.0039 -0.0002 113 0.0063 0.0039 -0.0103 -0.0027 114 0.0101 0.0265 -0.0366 -0.0078 115 0.0014 -0.0002 -0.0011 0.0102 116 -0.0015 0.0013 0.0001 -0.0057 117 -0.0018 0.0079 -0.0061 0.0008 118 -0.0006 0.0006 0.0000 -0.0008 119 -0.0004 0.0004 0.0000 -0.0016 120 -0.0025 0.0036 -0.0011 0.0030 121 0.0012 0.0026 -0.0039 0.0000 122 0.0013 -0.0008 -0.0004 0.0115 123 -0.0017 0.0027 -0.0010 -0.0095 124 0.0000 0.0000 0.0000 -0.0001 125 -0.0001 0.0001 0.0000 -0.0002 126 -0.0024 0.0027 -0.0003 -0.0035 127 0.0001 -0.0010 0.0009 0.0020 128 -0.0001 0.0001 0.0000 0.0002 129 -0.0024 0.0040 -0.0014 0.0345 130 0.0000 0.0000 0.0000 -0.0025 131 0.0016 -0.0010 -0.0007 -0.0369 132 0.0004 0.0004 -0.0008 0.0054 133 0.0000 0.0000 0.0000 0.0007 134 0.0007 -0.0003 -0.0004 0.0006 135 0.0001 0.0000 -0.0001 0.0000 136 0.0000 0.0000 0.0000 -0.0034 137 -0.0015 0.0046 -0.0030 0.0122 138 0.0055 -0.0022 -0.0034 -0.0380 139 0.0027 -0.0016 -0.0010 0.0284 140 -0.0026 0.0025 0.0001 -0.0027 141 -0.0001 0.0001 0.0001 0.0173 142 0.0144 -0.0031 -0.0113 -0.0085 143 0.0102 0.0031 -0.0134 -0.0128 144 0.0000 0.0002 -0.0001 0.0038 145 0.0011 -0.0021 0.0010 -0.0021 146 -0.0012 0.0026 -0.0013 0.0012 147 -0.0016 0.0022 -0.0005 0.0022 148 0.0013 -0.0004 -0.0009 -0.0067 149 0.0064 0.0000 -0.0058 0.1396 150 -0.0065 0.0056 0.0004 -0.1329 151 0.0123 -0.0112 -0.0011 0.0029 152 -0.0006 0.0003 0.0002 -0.0057 153 -0.0035 0.0053 -0.0018 0.0076 154 0.0010 0.0065 -0.0075 -0.0013 155 0.0000 0.0000 0.0000 -0.0006 156 0.0000 0.0001 -0.0001 0.0003 157 -0.0102 0.0135 -0.0033 -0.0005 158 0.0009 0.0010 -0.0019 0.0011 159 -0.0015 0.0026 -0.0011 0.0071 160 0.0012 -0.0007 -0.0006 -0.0083 161 0.0056 -0.0032 -0.0025 -0.0380 162 -0.0064 0.0111 -0.0045 0.0404 163 0.0157 0.0127 -0.0283 0.0000 164 0.0000 0.0000 0.0000 0.0010 165 0.0000 0.0001 0.0000 -0.0009 166 0.0035 0.0020 -0.0054 0.0011 167 0.0000 0.0000 -0.0001 -0.0087 168 0.0001 -0.0010 0.0009 0.0032 169 0.0010 -0.0039 0.0029 0.0155 170 -0.0033 0.0046 -0.0015 -0.0502 171 0.0004 0.0006 -0.0008 0.0390 172 0.0000 -0.0001 0.0001 0.0009 173 0.0000 0.0000 -0.0001 -0.0015 174 0.0000 0.0000 0.0000 -0.0010 175 0.0000 -0.0003 0.0003 0.0009 176 -0.0017 0.0021 -0.0003 0.0322 177 0.0017 -0.0002 -0.0016 -0.0267 178 0.0001 0.0007 -0.0008 0.0000 179 0.0002 -0.0001 -0.0001 0.0073 180 -0.0052 0.0163 -0.0112 -0.0033 181 0.0000 -0.0001 0.0000 -0.0030 182 0.0051 -0.0152 0.0101 0.0028 183 -0.0058 0.0068 -0.0010 -0.0141 184 0.0081 -0.0312 0.0230 -0.0001 185 0.0000 -0.0007 0.0007 -0.0028 186 0.0019 -0.0007 -0.0011 0.0016 187 0.0000 0.0000 0.0000 -0.0001 188 -0.0001 0.0002 -0.0001 -0.0003 189 -0.0022 0.0044 -0.0021 0.0000 190 -0.0001 -0.0001 0.0002 0.0059 191 0.0001 0.0002 -0.0003 -0.0046 192 0.0003 0.0002 -0.0006 -0.0313 193 0.0002 -0.0012 0.0012 0.0409 194 -0.0013 0.0013 -0.0001 -0.0205 195 0.0020 -0.0007 -0.0012 0.0180 196 0.0002 -0.0003 0.0001 -0.0006 197 0.0004 -0.0028 0.0024 0.0008 198 0.0026 -0.0011 -0.0016 0.0005 199 0.0002 -0.0012 0.0009 -0.0049 200 -0.0005 0.0007 -0.0002 0.0020 201 0.0001 0.0000 0.0000 -0.0013 202 -0.0039 0.0047 -0.0009 -0.0008 203 0.0000 0.0000 0.0000 -0.0006 204 0.0000 0.0000 0.0000 0.0051 205 0.0000 0.0000 0.0000 0.0032 206 0.0015 0.0019 -0.0033 0.0075 207 -0.0058 0.0008 0.0049 -0.0218 208 0.0004 -0.0008 0.0004 -0.0011 209 0.0007 0.0000 -0.0006 -0.0098 210 -0.0028 0.0000 0.0028 0.0056 211 -0.0028 0.0043 -0.0015 -0.0007 212 0.0000 0.0001 -0.0001 -0.0021 213 0.0017 0.0004 -0.0020 0.0156 214 -0.0028 0.0020 0.0007 -0.0152 215 0.0022 -0.0052 0.0031 -0.0008 216 -0.0017 0.0079 -0.0061 0.0139 217 -0.0001 -0.0084 0.0084 0.0008 218 0.0002 -0.0003 0.0001 -0.0001 219 -0.0008 0.0015 -0.0007 -0.0001 220 -0.0020 0.0046 -0.0026 0.0002 221 0.0020 -0.0053 0.0034 0.0044 222 0.0000 0.0000 0.0000 -0.0076 223 0.0062 -0.0196 0.0134 0.0013 224 0.0002 -0.0004 0.0002 -0.0067 225 0.0001 0.0000 0.0000 0.0091 226 0.0033 -0.0289 0.0256 -0.0011 227 0.0171 -0.0612 0.0441 -0.0001 228 0.0001 -0.0001 0.0000 -0.0014 229 0.0016 -0.0004 -0.0008 0.0915 230 -0.0091 0.0088 -0.0001 -0.0869 231 0.0028 -0.0012 -0.0017 -0.0044 232 0.0003 -0.0012 0.0010 0.0011 233 -0.0004 -0.0001 0.0005 0.0001 234 0.0000 0.0000 0.0000 0.0000 235 0.0075 -0.0291 0.0216 0.0005 236 -0.0002 -0.0004 0.0006 0.0000 237 0.0002 -0.0014 0.0013 0.0000 238 -0.0001 -0.0005 0.0006 0.0000 239 0.0000 0.0000 0.0000 0.0010 240 0.0000 0.0000 0.0000 -0.0010 241 0.0001 -0.0006 0.0005 -0.0001 242 0.0425 -0.0010 -0.0415 -0.0002 243 -0.0294 0.0269 0.0025 0.0029 244 -0.0077 0.0067 0.0010 -0.0035 245 0.0000 0.0001 -0.0001 -0.0001 246 0.0109 -0.0069 -0.0040 0.0006 247 -0.0007 0.0004 0.0003 0.0001 248 -0.0007 -0.0033 0.0040 -0.0001 249 0.0059 0.0019 -0.0078 -0.0004 250 0.0281 0.0024 -0.0305 -0.0012 251 0.0001 0.0002 -0.0003 0.0040 252 -0.0001 0.0000 0.0000 -0.0045 253 0.0000 0.0000 0.0000 0.0005 254 0.0012 0.0017 -0.0029 0.0009 255 0.0000 0.0000 0.0000 -0.0001 256 0.0139 0.0081 -0.0220 0.0019 257 -0.0086 0.0099 -0.0014 -0.0016 258 -0.0002 0.0002 0.0001 -0.0006 259 0.0026 0.0002 -0.0028 -0.0024 260 -0.0018 0.0019 -0.0001 0.0036 261 -0.0002 0.0004 -0.0002 -0.0004 262 0.0003 0.0003 -0.0006 -0.0028 263 0.0291 -0.0011 -0.0280 0.0035 264 -0.0001 0.0002 0.0000 0.0286 265 0.0058 0.0060 -0.0119 -0.0256 266 -0.0102 0.0088 0.0014 -0.0054 267 -0.0002 -0.0030 0.0033 -0.0037 268 -0.0044 0.0047 -0.0003 0.0020 269 0.0002 -0.0005 0.0004 0.0017 270 -0.0002 0.0003 -0.0001 -0.0007 271 -0.0014 0.0007 0.0005 -0.0507 272 0.0537 -0.0048 -0.0487 0.0569 273 0.0193 -0.0111 -0.0082 -0.0010 274 -0.0016 0.0010 0.0006 0.0008 275 0.0543 -0.0532 -0.0011 -0.0065 276 -0.0002 0.0002 0.0000 -0.0001 277 -0.0003 -0.0062 0.0066 0.0042 278 -0.0020 0.0021 -0.0001 0.0017 279 0.0003 -0.0099 0.0096 -0.0063 280 0.0002 -0.0130 0.0129 0.0071 281 -0.0037 0.0045 -0.0008 0.0027 282 0.0063 -0.0205 0.0141 -0.0014 283 -0.0039 0.0038 0.0001 -0.0061 284 0.0007 0.0003 -0.0010 0.0001 285 -0.0088 0.0098 -0.0010 0.0066 286 0.0079 -0.0002 -0.0077 -0.0048 287 0.0058 0.0007 -0.0065 -0.0010 288 -0.0174 0.0196 -0.0022 0.0017 289 -0.0057 0.0056 0.0002 0.0037 290 -0.0062 -0.0488 0.0549 -0.0060 291 0.0001 -0.0066 0.0065 -0.0005 292 -0.0036 0.0047 -0.0011 0.0011 293 0.0000 0.0001 0.0000 0.0003 294 0.0007 0.0000 -0.0007 -0.0003 295 0.0004 0.0005 -0.0008 -0.0027 296 -0.0015 0.0017 -0.0002 0.0023 297 -0.0001 -0.0027 0.0028 0.0023 298 0.0000 0.0001 -0.0001 0.0019 299 -0.0005 -0.0039 0.0045 -0.0002 300 -0.0005 -0.0050 0.0055 0.0009 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0002 0.0000 -0.0003 0.0184 2 0.0000 -0.0003 0.0004 -0.0228 3 -0.0335 0.0559 -0.0190 -0.7827 4 -0.0021 -0.0132 0.0076 1.8158 5 0.0279 -0.0432 0.0007 3.4272 6 0.0248 -0.0179 -0.0066 -0.0569 7 -0.0506 0.1643 -0.0983 -3.6494 8 -0.0008 0.0034 -0.0011 -0.3700 9 -0.0018 0.0157 -0.0047 -2.1779 10 0.0002 -0.0002 0.0001 0.0001 11 -0.0001 0.0001 -0.0001 0.0244 12 -0.0016 -0.0005 0.0022 -0.0009 13 -0.0175 0.0418 -0.0298 1.2984 14 0.0009 -0.0006 -0.0003 0.0012 15 -0.0038 0.0254 -0.0339 2.8800 16 -0.0145 0.0022 0.0123 -0.0004 17 -0.0023 -0.0007 0.0030 0.0001 18 -0.0871 0.1458 -0.0846 6.0866 19 -0.0003 -0.0001 0.0001 0.0636 20 -0.0095 0.0184 -0.0114 0.5819 21 0.0033 -0.0033 -0.0001 0.0089 22 0.0000 -0.0001 0.0000 0.0051 23 0.0001 -0.0003 0.0002 0.0022 24 0.0155 -0.0158 -0.0008 0.2448 25 -0.0010 0.0003 0.0006 0.0020 26 -0.0289 0.0105 0.0186 -0.0556 27 0.0177 -0.0141 -0.0004 -0.7510 28 0.0031 -0.0014 -0.0016 -0.0212 29 0.0003 0.0000 -0.0006 0.0752 30 0.0289 0.0042 -0.0240 -2.1473 31 -0.0007 0.0003 0.0004 0.0080 32 -0.0082 0.0037 0.0040 0.1202 33 -0.0005 0.0045 -0.0001 -0.9456 34 -0.0028 0.0013 0.0010 0.1264 35 0.0015 -0.0032 0.0025 -0.1721 36 0.0120 -0.0078 -0.0041 -0.0284 37 0.1095 0.0247 -0.1002 -8.0155 38 0.0007 -0.0014 -0.0002 0.1996 39 0.0003 -0.0001 0.0003 -0.1130 40 0.0046 -0.0073 0.0018 0.2050 41 -0.0033 0.0012 0.0020 -0.0046 42 0.0050 -0.0088 0.0048 -0.2180 43 -0.0016 0.0007 0.0008 0.0181 44 0.0027 -0.0042 0.0016 -0.0185 45 -0.0025 0.0083 -0.0058 -0.0004 46 0.0049 -0.0044 -0.0006 0.0217 47 0.0004 -0.0006 0.0002 -0.0031 48 -0.0132 0.0230 -0.0105 0.1661 49 -0.0021 -0.0046 0.0049 0.4241 50 -0.0003 -0.0005 0.0010 -0.0483 51 -0.0007 0.0002 0.0004 0.0158 52 -0.0011 -0.0111 0.0111 0.2792 53 0.0189 0.1777 -0.1787 -4.2291 54 -0.1042 0.6738 -0.5389 -7.2433 55 0.0722 -0.0769 0.0047 0.0080 56 -0.1291 0.0797 0.0190 7.1645 57 -0.0614 0.0455 0.0021 3.2403 58 0.0026 0.0059 -0.0083 -0.0398 59 0.0001 0.2851 -0.2563 -6.8234 60 0.0004 -0.0006 0.0001 0.0011 61 0.0006 -0.0034 0.0028 0.0002 62 -0.0009 0.0007 0.0002 0.0000 63 0.0091 -0.0070 -0.0020 -0.0032 64 -0.0059 -0.0323 0.0419 -0.8766 65 0.0002 -0.0010 0.0008 -0.0051 66 0.0352 -0.0429 0.0077 -0.0123 67 -0.0073 0.0030 0.0043 0.0164 68 0.0159 -0.0196 0.0024 0.3097 69 -0.0004 0.0118 -0.0076 -0.8886 70 0.0325 -0.0612 0.0286 0.0150 71 -0.0366 0.0249 0.0094 0.5326 72 -0.0114 0.0001 0.0107 0.1423 73 -0.0887 0.0063 0.0636 4.4341 74 -0.0479 0.0204 0.0278 -0.0645 75 0.0259 -0.2690 0.2043 9.1456 76 0.0206 -0.0405 0.0175 0.5868 77 0.0403 -0.0345 0.0064 -2.8580 78 -0.0734 0.0061 0.0606 1.5767 79 0.0203 -0.0192 -0.0020 0.2170 80 -0.0082 0.0029 0.0058 -0.1046 81 -0.0118 -0.2147 0.1724 12.7455 82 -0.0003 -0.0094 0.0048 1.1739 83 -0.0195 0.0377 -0.0119 -1.4950 84 -0.0015 0.0000 0.0006 0.2197 85 -0.0307 0.0415 -0.0050 -1.3585 86 0.0016 -0.0015 0.0000 -0.0146 87 -0.0188 -0.0080 0.0102 3.9080 88 0.0047 -0.0049 0.0002 0.0026 89 0.0079 -0.0017 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267 0.0008 0.0070 -0.0043 -0.8211 268 0.0046 -0.0049 0.0003 0.0003 269 -0.0007 0.0020 -0.0011 -0.0481 270 0.0001 -0.0002 0.0000 0.0047 271 -0.0006 0.0005 0.0004 -0.0811 272 -0.0572 0.0050 0.0534 -0.2952 273 -0.0234 0.0139 0.0028 1.5816 274 0.0000 0.0000 0.0000 0.0048 275 -0.0618 0.0616 -0.0133 3.1573 276 0.0003 -0.0004 0.0001 0.0016 277 -0.0001 0.0031 -0.0073 1.0340 278 0.0020 -0.0021 0.0001 0.0030 279 -0.0014 0.0018 -0.0101 2.2858 280 0.0001 0.0084 -0.0161 1.7940 281 0.0035 -0.0042 0.0007 0.0025 282 -0.0068 0.0220 -0.0148 -0.0933 283 0.0035 -0.0034 -0.0001 -0.0030 284 -0.0012 -0.0005 0.0015 0.0535 285 0.0083 -0.0092 0.0009 -0.0110 286 -0.0113 0.0004 0.0045 1.5112 287 -0.0068 -0.0009 0.0034 1.0335 288 0.0187 -0.0211 0.0024 -0.0003 289 0.0050 -0.0049 -0.0001 0.0039 290 0.0046 0.0400 -0.0532 2.0342 291 -0.0001 0.0072 -0.0093 0.5172 292 0.0047 -0.0061 0.0014 -0.0004 293 0.0001 -0.0002 0.0001 -0.0003 294 -0.0009 0.0000 0.0014 -0.1177 295 -0.0002 0.0009 0.0011 -0.4175 296 0.0016 -0.0019 0.0002 0.0026 297 0.0002 0.0036 -0.0033 -0.1077 298 0.0000 -0.0001 0.0001 0.0020 299 0.0006 0.0045 -0.0048 -0.0640 300 0.0003 0.0043 -0.0057 0.2640 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -0.0007 -0.0004 0.0007 0.0003 4 0.0000 -0.0004 0.0001 0.0002 5 -0.0013 -0.0041 -0.0040 0.0062 6 0.0012 0.0008 0.0000 -0.0013 7 -0.0127 -0.0341 -0.0331 0.0533 8 0.0000 -0.0002 -0.0010 0.0008 9 0.0002 -0.0006 -0.0089 0.0062 10 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 12 -0.0010 -0.0006 0.0000 0.0011 13 -0.0011 -0.0039 -0.0079 0.0086 14 0.0004 0.0002 0.0000 -0.0004 15 -0.0001 -0.0016 -0.0047 0.0043 16 -0.0015 -0.0009 -0.0001 0.0016 17 -0.0005 -0.0003 0.0000 0.0006 18 -0.0062 -0.0157 -0.0108 0.0218 19 -0.0001 0.0000 0.0000 0.0001 20 -0.0005 -0.0016 -0.0020 0.0027 21 -0.0002 -0.0002 -0.0001 0.0003 22 -0.0002 -0.0001 0.0000 0.0002 23 -0.0001 -0.0001 -0.0001 0.0002 24 -0.0005 -0.0005 -0.0002 0.0008 25 0.0000 0.0000 0.0000 0.0001 26 0.0009 0.0006 0.0000 -0.0010 27 -0.0007 -0.0018 -0.0016 0.0028 28 -0.0008 -0.0005 0.0000 0.0009 29 0.0000 0.0000 0.0000 0.0000 30 -0.0044 -0.0126 -0.0145 0.0210 31 -0.0003 -0.0002 0.0000 0.0003 32 -0.0012 -0.0013 -0.0009 0.0023 33 -0.0001 -0.0001 -0.0132 0.0089 34 -0.0009 -0.0005 0.0000 0.0009 35 -0.0005 -0.0005 -0.0013 0.0015 36 -0.0037 -0.0024 -0.0001 0.0042 37 -0.0219 -0.0564 -0.0477 0.0840 38 -0.0001 -0.0008 0.0000 0.0006 39 -0.0006 0.0000 0.0000 0.0004 40 -0.0013 -0.0019 -0.0005 0.0024 41 -0.0021 -0.0012 -0.0001 0.0022 42 -0.0016 -0.0005 -0.0147 0.0112 43 -0.0007 -0.0004 0.0000 0.0008 44 -0.0007 -0.0007 -0.0008 0.0015 45 -0.0011 -0.0030 -0.0013 0.0036 46 -0.0034 -0.0020 -0.0001 0.0036 47 -0.0006 -0.0004 0.0000 0.0007 48 -0.0036 -0.0071 -0.0014 0.0081 49 -0.0021 -0.0020 -0.0019 0.0041 50 -0.0009 -0.0007 -0.0001 0.0012 51 -0.0003 -0.0002 0.0000 0.0003 52 -0.0025 -0.0014 -0.0117 0.0104 53 -0.0127 -0.0478 -0.1081 0.1124 54 -0.0668 -0.1840 -0.1970 0.2986 55 -0.0748 -0.0474 -0.0026 0.0832 56 -0.0469 -0.0684 -0.0015 0.0779 57 -0.0443 -0.0684 -0.0001 0.0752 58 -0.0025 -0.0053 -0.0020 0.0065 59 -0.0146 -0.0606 -0.1608 0.1573 60 -0.0003 -0.0002 0.0000 0.0004 61 -0.0045 -0.0029 -0.0002 0.0050 62 -0.0001 0.0000 0.0000 0.0001 63 -0.0042 -0.0027 -0.0001 0.0047 64 -0.0160 -0.0179 -0.0113 0.0301 65 -0.0009 -0.0013 -0.0001 0.0016 66 -0.0387 -0.0246 -0.0014 0.0431 67 -0.0022 -0.0018 -0.0001 0.0028 68 -0.0028 -0.0025 -0.0020 0.0048 69 -0.0003 -0.0018 -0.0062 0.0055 70 -0.0837 -0.0531 -0.0029 0.0931 71 -0.0026 -0.0032 -0.0017 0.0050 72 -0.0163 -0.0102 -0.0006 0.0181 73 -0.0216 -0.0228 -0.0198 0.0429 74 -0.0256 -0.0162 -0.0009 0.0285 75 -0.0770 -0.0716 -0.0968 0.1636 76 -0.0518 -0.0355 -0.0023 0.0597 77 -0.0153 -0.0044 -0.0097 0.0196 78 -0.0413 -0.0348 -0.0033 0.0529 79 -0.0027 -0.0007 -0.0172 0.0138 80 -0.0043 -0.0030 -0.0002 0.0050 81 -0.0766 -0.0833 -0.0613 0.1475 82 -0.0020 -0.0017 -0.0036 0.0049 83 -0.0040 -0.0088 -0.0021 0.0100 84 -0.0004 0.0000 -0.0001 0.0003 85 -0.0141 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0.0123 144 -0.0002 -0.0001 0.0000 0.0003 145 -0.0009 -0.0017 -0.0001 0.0019 146 -0.0021 -0.0014 -0.0001 0.0024 147 -0.0005 -0.0003 -0.0008 0.0010 148 -0.0007 -0.0006 -0.0001 0.0009 149 -0.0030 -0.0031 -0.0004 0.0043 150 -0.0022 -0.0006 -0.0020 0.0032 151 -0.0140 -0.0212 -0.0001 0.0235 152 -0.0007 -0.0008 0.0001 0.0009 153 -0.0085 -0.0054 -0.0003 0.0095 154 -0.0037 -0.0034 -0.0057 0.0085 155 0.0000 0.0000 0.0000 0.0000 156 0.0000 0.0000 -0.0001 0.0001 157 -0.0178 -0.0113 -0.0006 0.0198 158 -0.0016 -0.0019 -0.0007 0.0028 159 -0.0004 -0.0006 -0.0006 0.0011 160 -0.0012 -0.0007 0.0000 0.0013 161 -0.0051 -0.0026 -0.0001 0.0052 162 -0.0016 -0.0024 -0.0026 0.0044 163 -0.0149 -0.0158 -0.0133 0.0293 164 0.0000 0.0000 0.0000 0.0000 165 0.0000 0.0000 0.0000 0.0000 166 -0.0034 -0.0038 -0.0021 0.0061 167 0.0000 0.0000 0.0000 0.0000 168 -0.0001 -0.0004 -0.0005 0.0007 169 -0.0005 -0.0013 -0.0013 0.0021 170 -0.0105 -0.0068 -0.0003 0.0118 171 -0.0023 -0.0013 -0.0001 0.0025 172 0.0000 0.0000 -0.0001 0.0000 173 -0.0001 -0.0001 0.0000 0.0001 174 0.0000 0.0000 0.0000 0.0000 175 0.0000 0.0000 0.0001 -0.0001 176 -0.0007 -0.0003 -0.0013 0.0015 177 -0.0009 -0.0009 -0.0001 0.0013 178 -0.0015 -0.0021 -0.0001 0.0025 179 -0.0002 -0.0001 0.0000 0.0002 180 -0.0055 -0.0028 -0.0283 0.0244 181 -0.0001 -0.0001 0.0000 0.0001 182 -0.0044 -0.0082 -0.0008 0.0089 183 -0.0139 -0.0087 -0.0005 0.0154 184 -0.0125 -0.0244 -0.0043 0.0275 185 0.0000 -0.0001 -0.0009 0.0006 186 -0.0016 -0.0010 -0.0001 0.0017 187 -0.0001 0.0000 0.0000 0.0001 188 -0.0001 -0.0001 -0.0001 0.0001 189 -0.0018 -0.0023 -0.0003 0.0029 190 -0.0001 0.0000 -0.0001 0.0001 191 0.0000 -0.0001 -0.0001 0.0001 192 0.0004 0.0003 0.0000 -0.0005 193 -0.0001 -0.0003 0.0004 0.0000 194 0.0000 0.0000 0.0001 -0.0001 195 -0.0013 -0.0009 0.0000 0.0015 196 -0.0001 -0.0002 0.0000 0.0002 197 -0.0002 -0.0005 -0.0002 0.0006 198 -0.0019 -0.0012 -0.0001 0.0021 199 -0.0013 -0.0025 -0.0004 0.0028 200 -0.0002 -0.0003 0.0000 0.0004 201 -0.0001 0.0000 0.0000 0.0001 202 -0.0014 -0.0020 0.0000 0.0023 203 0.0000 0.0000 0.0000 0.0000 204 0.0000 0.0000 0.0000 0.0000 205 0.0000 0.0000 0.0000 0.0000 206 -0.0025 -0.0016 -0.0001 0.0028 207 -0.0009 0.0000 -0.0199 0.0138 208 -0.0003 -0.0006 -0.0002 0.0007 209 -0.0001 0.0000 0.0000 0.0001 210 -0.0007 -0.0017 -0.0011 0.0023 211 -0.0002 -0.0001 -0.0009 0.0008 212 -0.0001 -0.0001 0.0000 0.0001 213 -0.0003 -0.0002 0.0000 0.0004 214 0.0002 0.0002 -0.0005 0.0001 215 -0.0009 -0.0023 -0.0016 0.0032 216 -0.0103 -0.0066 -0.0004 0.0115 217 0.0000 -0.0010 -0.0175 0.0123 218 -0.0001 -0.0001 0.0000 0.0001 219 -0.0016 -0.0010 -0.0001 0.0018 220 -0.0048 -0.0031 -0.0002 0.0054 221 -0.0049 -0.0084 -0.0003 0.0091 222 0.0000 0.0000 0.0000 0.0000 223 -0.0228 -0.0389 -0.0011 0.0419 224 -0.0001 -0.0003 0.0000 0.0003 225 0.0000 0.0000 0.0000 0.0000 226 -0.0379 -0.0642 -0.0014 0.0690 227 -0.0238 -0.0441 -0.0047 0.0484 228 -0.0001 -0.0002 0.0000 0.0002 229 -0.0011 -0.0001 0.0000 0.0008 230 -0.0058 -0.0102 0.0000 0.0106 231 -0.0012 -0.0008 0.0000 0.0014 232 0.0000 0.0000 -0.0001 0.0001 233 -0.0004 -0.0003 0.0000 0.0004 234 0.0000 0.0000 0.0000 0.0000 235 -0.0082 -0.0163 -0.0037 0.0188 236 -0.0001 -0.0003 -0.0001 0.0004 237 -0.0002 -0.0004 -0.0004 0.0006 238 -0.0001 -0.0003 -0.0002 0.0004 239 0.0000 0.0000 0.0000 0.0000 240 0.0000 0.0000 0.0000 0.0000 241 -0.0003 -0.0005 -0.0001 0.0006 242 -0.0078 -0.0065 -0.0161 0.0202 243 -0.0237 -0.0150 -0.0008 0.0263 244 -0.0055 -0.0035 -0.0002 0.0062 245 -0.0003 -0.0002 0.0000 0.0003 246 -0.0064 -0.0099 0.0003 0.0107 247 0.0002 0.0001 0.0000 -0.0002 248 -0.0006 -0.0016 -0.0018 0.0027 249 -0.0025 -0.0031 -0.0010 0.0043 250 -0.0139 -0.0170 -0.0059 0.0245 251 0.0000 0.0000 -0.0002 0.0002 252 0.0000 0.0000 0.0000 0.0000 253 0.0000 0.0000 0.0000 0.0000 254 -0.0002 0.0001 -0.0048 0.0032 255 -0.0001 -0.0001 0.0000 0.0001 256 -0.0048 -0.0036 -0.0134 0.0145 257 -0.0100 -0.0064 -0.0004 0.0111 258 0.0000 0.0000 0.0000 0.0000 259 0.0005 0.0006 -0.0017 0.0004 260 -0.0023 -0.0014 -0.0001 0.0025 261 -0.0004 -0.0003 0.0000 0.0005 262 -0.0002 -0.0001 -0.0007 0.0006 263 -0.0099 -0.0124 -0.0032 0.0169 264 0.0000 -0.0001 -0.0001 0.0001 265 -0.0035 -0.0024 -0.0108 0.0112 266 -0.0043 -0.0027 -0.0001 0.0048 267 -0.0003 -0.0014 -0.0036 0.0036 268 -0.0045 -0.0028 -0.0002 0.0050 269 -0.0001 -0.0003 -0.0005 0.0005 270 -0.0001 -0.0001 0.0000 0.0001 271 0.0001 0.0001 0.0000 -0.0002 272 -0.0310 -0.0404 -0.0074 0.0526 273 -0.0130 -0.0195 -0.0002 0.0218 274 0.0000 0.0000 0.0000 0.0000 275 -0.0423 -0.0676 0.0000 0.0732 276 -0.0003 -0.0002 0.0000 0.0003 277 0.0000 -0.0005 -0.0067 0.0048 278 -0.0018 -0.0011 -0.0001 0.0020 279 -0.0001 -0.0001 -0.0219 0.0148 280 0.0001 -0.0010 -0.0162 0.0114 281 -0.0039 -0.0024 -0.0001 0.0043 282 -0.0062 -0.0122 -0.0022 0.0137 283 -0.0027 -0.0018 -0.0001 0.0031 284 -0.0005 -0.0006 -0.0005 0.0010 285 -0.0082 -0.0051 -0.0003 0.0091 286 -0.0051 -0.0070 -0.0008 0.0086 287 -0.0038 -0.0050 -0.0006 0.0062 288 -0.0176 -0.0111 -0.0006 0.0196 289 -0.0039 -0.0024 -0.0002 0.0043 290 -0.0026 -0.0114 -0.0319 0.0306 291 -0.0006 -0.0022 -0.0040 0.0045 292 -0.0057 -0.0036 -0.0002 0.0063 293 -0.0001 -0.0001 0.0000 0.0002 294 -0.0009 -0.0013 -0.0001 0.0015 295 -0.0001 0.0000 -0.0037 0.0025 296 -0.0017 -0.0011 -0.0001 0.0019 297 0.0000 -0.0004 -0.0045 0.0033 298 -0.0002 -0.0001 0.0000 0.0002 299 -0.0001 -0.0009 -0.0044 0.0037 300 -0.0001 -0.0009 -0.0050 0.0040 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 0.9768 eV 1269.27 nm f=0.0000 11B -> 16B 0.60273 12B -> 16B 0.77960 Excited state symmetry could not be determined. Excited State 2: ?Spin -?Sym 0.9778 eV 1268.05 nm f=0.0000 11B -> 16B 0.77785 12B -> 16B -0.60419 Excited state symmetry could not be determined. Excited State 3: ?Spin -?Sym 1.1302 eV 1096.98 nm f=0.0003 8B -> 16B -0.14179 9B -> 16B -0.23377 10B -> 16B 1.03949 13B -> 16B -0.25887 14B -> 16B 0.13625 15B -> 16B -0.40992 Excited state symmetry could not be determined. Excited State 4: ?Spin -?Sym 1.1488 eV 1079.28 nm f=0.0000 9B -> 16B 1.05192 10B -> 16B 0.22391 14B -> 16B -0.46712 15B -> 16B -0.11988 Excited state symmetry could not be determined. Excited State 5: ?Spin -?Sym 2.4688 eV 502.21 nm f=0.0159 16A -> 17A 0.11673 10B -> 16B 0.44539 13B -> 16B 0.13613 15B -> 16B 0.84794 Excited state symmetry could not be determined. Excited State 6: ?Spin -?Sym 2.5940 eV 477.96 nm f=0.0019 9B -> 16B 0.46012 14B -> 16B 0.89451 Excited state symmetry could not be determined. Excited State 7: ?Spin -?Sym 3.6453 eV 340.12 nm f=0.0436 14A -> 17A 0.13134 10B -> 16B 0.16351 13B -> 16B 0.91314 15B -> 16B -0.13244 Excited state symmetry could not be determined. Excited State 8: ?Spin -?Sym 4.8706 eV 254.56 nm f=0.0008 14A -> 17A 0.22942 14A -> 19A -0.21399 15A -> 18A -0.41895 16A -> 17A 0.57906 16A -> 19A -0.34568 8B -> 16B 0.37706 13B -> 17B -0.16911 13B -> 19B 0.14599 14B -> 18B 0.39207 15B -> 17B -0.52056 15B -> 19B 0.36010 Excited state symmetry could not be determined. Excited State 9: ?Spin -?Sym 5.8332 eV 212.55 nm f=0.0069 14A -> 17A -0.17151 16A -> 17A -0.14560 16A -> 19A 0.13440 8B -> 16B 0.86967 10B -> 16B 0.13372 15B -> 17B 0.35079 15B -> 19B -0.17332 Excited state symmetry could not be determined. Excited State 10: ?Spin -?Sym 6.0882 eV 203.65 nm f=0.0000 14A -> 18A -0.19316 15A -> 17A 0.61911 15A -> 19A -0.33349 16A -> 18A -0.43568 13B -> 18B 0.12586 14B -> 17B -0.49150 14B -> 19B 0.28983 15B -> 18B 0.42902 Excited state symmetry could not be determined. Excited State 11: ?Spin -?Sym 6.2607 eV 198.03 nm f=0.0000 15A -> 18A 0.73412 15A -> 21A -0.10235 16A -> 17A 0.34508 16A -> 19A -0.15367 8B -> 16B 0.18542 14B -> 18B -0.68909 14B -> 21B 0.10455 15B -> 17B -0.22183 15B -> 19B 0.11350 Excited state symmetry could not be determined. Excited State 12: ?Spin -?Sym 7.0742 eV 175.26 nm f=0.0004 15A -> 17A 0.65448 15A -> 19A -0.18690 16A -> 18A 0.59451 14B -> 17B 0.26850 14B -> 19B -0.10629 15B -> 18B -0.22409 Excited state symmetry could not be determined. Excited State 13: ?Spin -?Sym 7.1213 eV 174.10 nm f=0.0096 14A -> 17A 0.72104 14A -> 19A -0.30144 15A -> 18A 0.10498 16A -> 17A -0.35361 13B -> 17B -0.47039 13B -> 19B 0.21272 15B -> 17B 0.10016 Excited state symmetry could not be determined. Excited State 14: ?Spin -?Sym 7.2964 eV 169.92 nm f=0.0003 15A -> 17A 0.12734 16A -> 18A -0.34343 14B -> 17B 0.70620 14B -> 19B -0.23023 15B -> 18B 0.50647 Excited state symmetry could not be determined. Excited State 15: ?Spin -?Sym 7.5465 eV 164.29 nm f=0.0081 14A -> 17A 0.15556 15A -> 18A 0.28379 16A -> 17A 0.53119 14B -> 18B 0.35981 15B -> 17B 0.65073 Excited state symmetry could not be determined. Excited State 16: ?Spin -?Sym 7.9568 eV 155.82 nm f=0.0033 15A -> 17A -0.24342 16A -> 18A 0.56744 13B -> 18B 0.19498 14B -> 17B -0.18685 15B -> 18B 0.70702 Excited state symmetry could not be determined. Excited State 17: ?Spin -?Sym 7.9934 eV 155.11 nm f=0.0011 11A -> 18A 0.10950 14A -> 18A 0.85638 13B -> 18B -0.47039 14B -> 17B -0.20607 Excited state symmetry could not be determined. Excited State 18: ?Spin -?Sym 8.3424 eV 148.62 nm f=0.0219 14A -> 17A 0.41617 15A -> 18A 0.20440 11B -> 17B -0.29634 13B -> 17B 0.70462 13B -> 19B -0.22166 14B -> 18B 0.25264 15B -> 17B -0.10513 Excited state symmetry could not be determined. Excited State 19: ?Spin -?Sym 8.3616 eV 148.28 nm f=0.0001 13A -> 17A -0.30912 12B -> 17B 0.93492 12B -> 19B 0.17653 Excited state symmetry could not be determined. Excited State 20: ?Spin -?Sym 8.3623 eV 148.27 nm f=0.0028 12A -> 17A -0.29514 14A -> 17A 0.17374 11B -> 17B 0.88222 11B -> 19B 0.15916 13B -> 17B 0.18998 13B -> 19B -0.10290 14B -> 18B 0.11010 Excited state symmetry could not be determined. Excited State 21: ?Spin -?Sym 8.6431 eV 143.45 nm f=0.0004 9A -> 17A -0.18492 16A -> 17A 0.30424 16A -> 19A 0.71073 8B -> 17B -0.12286 15B -> 17B -0.27162 15B -> 19B -0.51382 Excited state symmetry could not be determined. Excited State 22: ?Spin -?Sym 8.8629 eV 139.89 nm f=0.0001 13A -> 17A 0.92813 13A -> 19A 0.15457 12B -> 17B 0.30635 Excited state symmetry could not be determined. Excited State 23: ?Spin -?Sym 8.8634 eV 139.88 nm f=0.0001 12A -> 17A 0.92625 12A -> 19A 0.15437 11B -> 17B 0.29987 Excited state symmetry could not be determined. Excited State 24: ?Spin -?Sym 8.9653 eV 138.29 nm f=0.0012 11A -> 17A -0.14388 14A -> 17A 0.14754 14A -> 19A 0.13234 15A -> 18A -0.27894 16A -> 17A 0.16424 16A -> 19A 0.47942 10B -> 17B -0.13078 13B -> 17B 0.16791 14B -> 18B -0.29966 15B -> 17B 0.22156 15B -> 19B 0.62986 Excited state symmetry could not be determined. Excited State 25: ?Spin -?Sym 9.0453 eV 137.07 nm f=0.0001 10A -> 17A -0.27412 14A -> 18A -0.12699 15A -> 17A 0.28857 15A -> 19A 0.70921 9B -> 17B 0.27495 14B -> 17B -0.20148 14B -> 19B -0.42529 Excited state symmetry could not be determined. Excited State 26: ?Spin -?Sym 9.1575 eV 135.39 nm f=0.0031 14A -> 18A 0.38494 15A -> 19A -0.14003 16A -> 18A -0.15250 8B -> 18B 0.10196 9B -> 17B 0.16074 13B -> 18B 0.76333 14B -> 17B -0.10130 14B -> 19B -0.30230 15B -> 18B -0.13356 Excited state symmetry could not be determined. Excited State 27: ?Spin -?Sym 9.1720 eV 135.18 nm f=0.0037 11A -> 17A 0.57092 14A -> 17A -0.19303 14A -> 19A -0.44705 8B -> 17B -0.14267 10B -> 17B -0.52962 13B -> 17B 0.24345 13B -> 19B 0.22587 Excited state symmetry could not be determined. Excited State 28: ?Spin -?Sym 9.3682 eV 132.35 nm f=0.0003 14A -> 18A -0.19125 15A -> 17A -0.15609 15A -> 19A -0.52658 9B -> 17B 0.55069 13B -> 18B -0.28954 14B -> 17B -0.15012 14B -> 19B -0.46436 Excited state symmetry could not be determined. Excited State 29: ?Spin -?Sym 9.5398 eV 129.97 nm f=0.0000 10A -> 17A -0.54423 10A -> 19A -0.10699 14A -> 18A 0.10000 9B -> 17B 0.54815 9B -> 19B 0.10643 13B -> 18B 0.11739 14B -> 17B 0.19989 14B -> 19B 0.55555 Excited state symmetry could not be determined. Excited State 30: ?Spin -?Sym 9.5694 eV 129.56 nm f=0.0244 8A -> 17A 0.10043 9A -> 17A -0.23004 14A -> 17A -0.22464 14A -> 19A -0.59301 8B -> 19B -0.11561 10B -> 17B 0.63848 10B -> 19B 0.10251 13B -> 17B 0.10303 13B -> 19B 0.13510 15B -> 19B 0.20822 Excited state symmetry could not be determined. Excited State 31: ?Spin -?Sym 9.7716 eV 126.88 nm f=0.0006 10A -> 17A 0.77291 10A -> 19A 0.11401 15A -> 19A 0.22876 9B -> 17B 0.50934 14B -> 19B 0.22666 Excited state symmetry could not be determined. Excited State 32: ?Spin -?Sym 9.7833 eV 126.73 nm f=0.0017 9A -> 17A 0.78049 11A -> 17A -0.14359 11A -> 19A 0.21347 14A -> 19A -0.27776 16A -> 19A 0.16762 8B -> 17B 0.36772 8B -> 19B -0.23971 15B -> 19B -0.11306 Excited state symmetry could not be determined. Excited State 33: ?Spin -?Sym 9.8079 eV 126.41 nm f=0.0099 9A -> 17A 0.36856 9A -> 19A 0.12279 11A -> 17A 0.66517 14A -> 19A 0.27995 8B -> 17B -0.17801 10B -> 17B 0.46830 10B -> 19B 0.11040 13B -> 19B -0.10232 15B -> 19B 0.12656 Excited state symmetry could not be determined. Excited State 34: ?Spin -?Sym 10.2103 eV 121.43 nm f=0.0007 11A -> 18A -0.11419 11B -> 18B 0.96760 12B -> 18B 0.14052 Excited state symmetry could not be determined. Excited State 35: ?Spin -?Sym 10.2130 eV 121.40 nm f=0.0010 11B -> 18B -0.14175 12B -> 18B 0.98629 Excited state symmetry could not be determined. Excited State 36: ?Spin -?Sym 10.3064 eV 120.30 nm f=0.0028 8A -> 18A -0.20255 9A -> 18A -0.42119 11A -> 18A 0.59987 8B -> 18B -0.56850 10B -> 18B -0.24513 11B -> 18B 0.18549 13B -> 18B 0.17002 Excited state symmetry could not be determined. Excited State 37: ?Spin -?Sym 10.3453 eV 119.85 nm f=0.0945 8A -> 17A -0.16070 9A -> 17A 0.11647 11A -> 17A -0.11413 14A -> 19A 0.19928 16A -> 19A -0.12003 8B -> 17B -0.13686 10B -> 17B 0.13416 13B -> 17B 0.28482 13B -> 19B 0.83167 14B -> 18B -0.10207 15B -> 19B -0.10349 Excited state symmetry could not be determined. Excited State 38: ?Spin -?Sym 10.6581 eV 116.33 nm f=0.0005 12A -> 18A 0.11211 13A -> 18A -0.22481 11B -> 17B -0.13395 11B -> 19B 0.76340 12B -> 19B 0.55990 Excited state symmetry could not be determined. Excited State 39: ?Spin -?Sym 10.6583 eV 116.33 nm f=0.0003 12A -> 18A 0.22513 13A -> 18A 0.11345 11B -> 19B -0.55908 12B -> 17B -0.13542 12B -> 19B 0.76446 Excited state symmetry could not be determined. Excited State 40: ?Spin -?Sym 10.6914 eV 115.97 nm f=0.0019 13A -> 18A 0.96259 11B -> 19B 0.23717 Excited state symmetry could not be determined. Excited State 41: ?Spin -?Sym 10.6924 eV 115.96 nm f=0.0016 12A -> 18A 0.96324 12B -> 19B -0.24027 Excited state symmetry could not be determined. Excited State 42: ?Spin -?Sym 10.8852 eV 113.90 nm f=0.0108 8A -> 17A 0.40446 9A -> 17A -0.32133 9A -> 19A -0.24623 11A -> 17A 0.30984 11A -> 19A 0.27296 14A -> 19A 0.21982 8B -> 17B 0.59787 8B -> 19B -0.14357 10B -> 19B -0.11253 13B -> 19B 0.20770 Excited state symmetry could not be determined. Excited State 43: ?Spin -?Sym 11.1724 eV 110.97 nm f=0.0005 13A -> 17A -0.16709 13A -> 19A 0.97404 Excited state symmetry could not be determined. Excited State 44: ?Spin -?Sym 11.1730 eV 110.97 nm f=0.0011 12A -> 17A -0.16693 12A -> 19A 0.97517 Excited state symmetry could not be determined. Excited State 45: ?Spin -?Sym 11.2407 eV 110.30 nm f=0.0043 10A -> 18A -0.43671 9B -> 18B 0.88739 Excited state symmetry could not be determined. Excited State 46: ?Spin -?Sym 11.2808 eV 109.91 nm f=0.0032 9A -> 18A -0.12574 11A -> 18A 0.11416 8B -> 18B -0.21059 10B -> 18B 0.95070 Excited state symmetry could not be determined. Excited State 47: ?Spin -?Sym 11.4924 eV 107.88 nm f=0.0006 9A -> 18A 0.75350 11A -> 18A 0.63549 Excited state symmetry could not be determined. Excited State 48: ?Spin -?Sym 11.5474 eV 107.37 nm f=0.0103 8A -> 17A -0.11463 10A -> 18A 0.83625 11A -> 19A -0.14014 8B -> 17B 0.11490 8B -> 19B 0.10838 9B -> 18B 0.36358 10B -> 19B -0.28885 Excited state symmetry could not be determined. Excited State 49: ?Spin -?Sym 11.6783 eV 106.17 nm f=0.0038 9A -> 19A -0.13518 10A -> 18A 0.14928 11A -> 19A -0.35535 8B -> 17B 0.29839 10B -> 17B -0.10849 10B -> 19B 0.84379 Excited state symmetry could not be determined. Excited State 50: ?Spin -?Sym 11.7001 eV 105.97 nm f=0.0008 10A -> 19A -0.18589 9B -> 17B -0.15906 9B -> 19B 0.95913 Excited state symmetry could not be determined. Excited State 51: ?Spin -?Sym 11.9609 eV 103.66 nm f=0.0002 10A -> 17A -0.15234 10A -> 19A 0.96334 9B -> 19B 0.19206 Excited state symmetry could not be determined. Excited State 52: ?Spin -?Sym 11.9960 eV 103.35 nm f=0.0093 8A -> 17A -0.26292 9A -> 17A -0.13354 9A -> 19A 0.72824 11A -> 19A 0.45644 8B -> 17B 0.28661 8B -> 19B 0.19013 10B -> 19B 0.18122 Excited state symmetry could not be determined. Excited State 53: ?Spin -?Sym 12.1561 eV 101.99 nm f=0.1218 8A -> 17A -0.22799 9A -> 19A -0.34081 10A -> 18A 0.18057 11A -> 19A 0.62576 16A -> 20A 0.11257 8B -> 17B -0.33105 8B -> 19B -0.35220 9B -> 18B 0.11661 10B -> 19B 0.26460 Excited state symmetry could not be determined. Excited State 54: ?Spin -?Sym 12.4394 eV 99.67 nm f=0.3373 8A -> 17A 0.76173 9A -> 19A 0.33898 10A -> 18A 0.11671 11A -> 17A -0.10154 15A -> 18A -0.13458 16A -> 19A -0.10083 16A -> 20A 0.10436 8B -> 17B -0.26640 10B -> 19B 0.13416 14B -> 18B -0.13211 15B -> 19B -0.11881 Excited state symmetry could not be determined. Excited State 55: ?Spin -?Sym 12.4921 eV 99.25 nm f=0.0839 8A -> 18A 0.51872 9A -> 18A -0.42054 11A -> 18A 0.37630 8B -> 18B 0.57975 Excited state symmetry could not be determined. Excited State 56: ?Spin -?Sym 12.8353 eV 96.60 nm f=0.1033 8A -> 17A 0.13064 11A -> 19A 0.18186 14A -> 19A 0.10109 14A -> 20A 0.20250 15A -> 18A 0.17887 15A -> 21A 0.19462 16A -> 19A 0.11601 16A -> 20A -0.12322 8B -> 19B 0.30448 10B -> 19B 0.13149 13B -> 19B 0.14599 14B -> 18B 0.19420 14B -> 21B 0.20905 15B -> 17B -0.10007 15B -> 19B 0.17152 15B -> 20B 0.62959 Excited state symmetry could not be determined. Excited State 57: ?Spin -?Sym 12.8910 eV 96.18 nm f=0.0900 8A -> 19A 0.14218 16A -> 19A 0.11285 16A -> 20A 0.82645 8B -> 19B 0.25901 15B -> 20B -0.33140 Excited state symmetry could not be determined. Excited State 58: ?Spin -?Sym 13.1284 eV 94.44 nm f=0.0117 8A -> 19A 0.28327 9A -> 19A -0.17507 14A -> 19A -0.14060 14A -> 20A -0.32760 15A -> 18A -0.16375 15A -> 21A -0.33195 16A -> 20A 0.27414 8B -> 17B 0.10060 8B -> 19B 0.26893 13B -> 20B -0.11226 14B -> 18B -0.14978 14B -> 21B -0.24980 15B -> 20B 0.51089 Excited state symmetry could not be determined. Excited State 59: ?Spin -?Sym 13.2183 eV 93.80 nm f=0.1603 8A -> 17A 0.12380 8A -> 19A 0.41235 9A -> 19A -0.23998 11A -> 19A 0.20972 16A -> 20A -0.42224 8B -> 19B 0.49933 15B -> 20B -0.44220 Excited state symmetry could not be determined. Excited State 60: ?Spin -?Sym 13.2608 eV 93.50 nm f=0.0004 15A -> 20A 0.89184 16A -> 21A 0.11543 14B -> 20B -0.40892 15B -> 21B -0.10225 Excited state symmetry could not be determined. Excited State 61: ?Spin -?Sym 13.3766 eV 92.69 nm f=0.0054 8A -> 18A -0.10927 15A -> 20A 0.40896 16A -> 21A -0.49027 14B -> 20B 0.70263 15B -> 21B 0.25800 Excited state symmetry could not be determined. Excited State 62: ?Spin -?Sym 13.4139 eV 92.43 nm f=0.0002 15A -> 20A 0.12484 16A -> 21A 0.71226 14B -> 20B 0.56457 15B -> 21B -0.36755 Excited state symmetry could not be determined. Excited State 63: ?Spin -?Sym 13.4892 eV 91.91 nm f=0.0071 8A -> 18A -0.15272 16A -> 21A 0.45907 15B -> 21B 0.86693 Excited state symmetry could not be determined. Excited State 64: ?Spin -?Sym 13.6952 eV 90.53 nm f=0.0353 14A -> 20A 0.83505 15A -> 21A -0.42515 11B -> 20B -0.11515 13B -> 20B -0.18624 14B -> 21B -0.19383 Excited state symmetry could not be determined. Excited State 65: ?Spin -?Sym 13.7356 eV 90.26 nm f=0.0019 14A -> 20A -0.12623 15A -> 21A -0.64498 14B -> 18B 0.10061 14B -> 21B 0.73470 Excited state symmetry could not be determined. Excited State 66: ?Spin -?Sym 13.9634 eV 88.79 nm f=0.0463 8A -> 18A 0.63726 11A -> 18A -0.10424 14A -> 21A -0.53720 8B -> 18B -0.38840 12B -> 20B -0.16538 15B -> 21B 0.13641 Excited state symmetry could not be determined. Excited State 67: ?Spin -?Sym 14.0322 eV 88.36 nm f=0.0018 13A -> 20A -0.12240 14A -> 21A -0.28693 12B -> 20B 0.94181 Excited state symmetry could not be determined. Excited State 68: ?Spin -?Sym 14.0354 eV 88.34 nm f=0.0036 12A -> 20A -0.11478 11B -> 20B 0.92363 12B -> 21B -0.11904 13B -> 20B -0.32805 Excited state symmetry could not be determined. Excited State 69: ?Spin -?Sym 14.1288 eV 87.75 nm f=0.0088 8A -> 19A -0.20861 15A -> 21A -0.29458 11B -> 20B 0.29305 13B -> 20B 0.77318 14B -> 21B -0.37828 Excited state symmetry could not be determined. Excited State 70: ?Spin -?Sym 14.2643 eV 86.92 nm f=0.1076 8A -> 18A 0.42911 13A -> 20A -0.12255 14A -> 21A 0.73933 8B -> 18B -0.22183 11B -> 21B 0.27890 12B -> 20B 0.19582 13B -> 21B -0.18919 Excited state symmetry could not be determined. Excited State 71: ?Spin -?Sym 14.4867 eV 85.58 nm f=0.0101 8A -> 19A -0.26372 12A -> 20A -0.11481 8B -> 19B 0.11773 12B -> 21B 0.90669 13B -> 20B -0.15673 Excited state symmetry could not be determined. Excited State 72: ?Spin -?Sym 14.5137 eV 85.43 nm f=0.0185 13A -> 20A 0.44348 14A -> 21A -0.17499 11B -> 21B 0.85957 Excited state symmetry could not be determined. Excited State 73: ?Spin -?Sym 14.5612 eV 85.15 nm f=0.0584 8A -> 19A -0.44266 12A -> 20A 0.75311 14A -> 20A -0.16097 15A -> 21A -0.10161 8B -> 19B 0.22347 10B -> 20B 0.11012 12B -> 21B -0.17000 13B -> 20B -0.20599 14B -> 21B -0.10336 Excited state symmetry could not be determined. Excited State 74: ?Spin -?Sym 14.6490 eV 84.64 nm f=0.0241 12A -> 21A 0.20846 13A -> 20A 0.79357 11B -> 21B -0.37295 12B -> 20B 0.14943 13B -> 21B -0.37188 Excited state symmetry could not be determined. Excited State 75: ?Spin -?Sym 14.7166 eV 84.25 nm f=0.1782 8A -> 19A 0.43846 12A -> 20A 0.60187 13A -> 21A -0.30747 14A -> 20A 0.18311 8B -> 19B -0.24833 10B -> 20B -0.10347 11B -> 20B 0.17824 12B -> 21B 0.30283 13B -> 20B 0.20168 Excited state symmetry could not be determined. Excited State 76: ?Spin -?Sym 14.7218 eV 84.22 nm f=0.0700 8A -> 18A 0.11824 12A -> 21A 0.15610 13A -> 20A 0.31901 14A -> 21A 0.14085 10B -> 21B -0.10630 13B -> 21B 0.88699 Excited state symmetry could not be determined. Excited State 77: ?Spin -?Sym 15.1272 eV 81.96 nm f=0.0159 8A -> 19A 0.24204 9A -> 20A -0.12157 12A -> 20A 0.13142 12A -> 21A 0.19865 13A -> 21A 0.76086 8B -> 19B -0.16091 10B -> 20B 0.40879 12B -> 21B 0.13007 Excited state symmetry could not be determined. Excited State 78: ?Spin -?Sym 15.1277 eV 81.96 nm f=0.0498 12A -> 21A 0.90423 13A -> 20A -0.15485 13A -> 21A -0.19759 9B -> 20B -0.25570 11B -> 21B 0.15489 Excited state symmetry could not be determined. Excited State 79: ?Spin -?Sym 15.1449 eV 81.87 nm f=0.0119 9A -> 20A -0.14615 11A -> 20A -0.21193 13A -> 21A -0.46478 10B -> 20B 0.82363 Excited state symmetry could not be determined. Excited State 80: ?Spin -?Sym 15.1780 eV 81.69 nm f=0.0043 12A -> 21A 0.24027 9B -> 20B 0.95586 Excited state symmetry could not be determined. Excited State 81: ?Spin -?Sym 15.1993 eV 81.57 nm f=0.1851 8A -> 19A -0.29197 11A -> 20A -0.21503 13A -> 21A 0.24636 14A -> 19A -0.11129 14A -> 20A 0.16618 14A -> 22A 0.13110 15A -> 18A -0.14516 15A -> 21A 0.29454 16A -> 22A -0.24376 16A -> 23A 0.15167 8B -> 19B 0.20191 9B -> 21B -0.10413 10B -> 20B 0.14867 13B -> 20B 0.28906 14B -> 18B -0.14547 14B -> 21B 0.29655 15B -> 19B -0.11787 15B -> 23B 0.12740 Excited state symmetry could not be determined. Excited State 82: ?Spin -?Sym 15.4260 eV 80.37 nm f=0.0081 16A -> 22A 0.84350 9B -> 21B -0.17374 10B -> 20B 0.10345 15B -> 22B -0.38636 Excited state symmetry could not be determined. Excited State 83: ?Spin -?Sym 15.4709 eV 80.14 nm f=0.0102 9A -> 20A 0.51358 11A -> 20A 0.69121 16A -> 22A -0.23077 9B -> 21B -0.34202 10B -> 20B 0.25193 Excited state symmetry could not be determined. Excited State 84: ?Spin -?Sym 15.4729 eV 80.13 nm f=0.0003 10A -> 20A 0.98310 Excited state symmetry could not be determined. Excited State 85: ?Spin -?Sym 15.6173 eV 79.39 nm f=0.0276 9A -> 20A 0.19447 10A -> 21A -0.27626 11A -> 20A 0.21920 9B -> 21B 0.83319 15B -> 22B -0.33038 Excited state symmetry could not be determined. Excited State 86: ?Spin -?Sym 15.6565 eV 79.19 nm f=0.0014 10B -> 21B 0.97412 13B -> 21B 0.10086 Excited state symmetry could not be determined. Excited State 87: ?Spin -?Sym 15.6847 eV 79.05 nm f=0.0148 9A -> 20A 0.16101 10A -> 21A -0.21953 16A -> 22A 0.38848 9B -> 21B 0.21374 15B -> 22B 0.83551 Excited state symmetry could not be determined. Excited State 88: ?Spin -?Sym 15.7863 eV 78.54 nm f=0.0027 15A -> 22A 0.95508 14B -> 22B -0.25515 Excited state symmetry could not be determined. Excited State 89: ?Spin -?Sym 15.8996 eV 77.98 nm f=0.0050 9A -> 20A 0.76756 10A -> 21A 0.24249 11A -> 20A -0.53773 Excited state symmetry could not be determined. Excited State 90: ?Spin -?Sym 15.9493 eV 77.74 nm f=0.0011 9A -> 21A 0.55327 11A -> 21A 0.80366 14B -> 22B -0.15820 Excited state symmetry could not be determined. Excited State 91: ?Spin -?Sym 15.9724 eV 77.62 nm f=0.0123 9A -> 20A -0.12295 10A -> 21A 0.88882 11A -> 20A 0.19844 9B -> 21B 0.28935 15B -> 22B 0.14249 Excited state symmetry could not be determined. Excited State 92: ?Spin -?Sym 16.0114 eV 77.43 nm f=0.0057 9A -> 21A 0.17417 15A -> 22A 0.24571 14B -> 22B 0.94270 Excited state symmetry could not be determined. Excited State 93: ?Spin -?Sym 16.2362 eV 76.36 nm f=0.0202 10A -> 21A 0.10426 14A -> 22A 0.94411 13B -> 22B -0.20890 Excited state symmetry could not be determined. Excited State 94: ?Spin -?Sym 16.3783 eV 75.70 nm f=0.0019 8A -> 21A -0.11238 9A -> 21A 0.79967 11A -> 21A -0.55564 8B -> 21B 0.10365 Excited state symmetry could not be determined. Excited State 95: ?Spin -?Sym 16.7232 eV 74.14 nm f=0.0017 12A -> 22A -0.11577 8B -> 20B 0.22069 11B -> 22B 0.92999 11B -> 23B 0.13064 12B -> 22B 0.11066 13B -> 22B -0.18245 Excited state symmetry could not be determined. Excited State 96: ?Spin -?Sym 16.7284 eV 74.12 nm f=0.0002 13A -> 22A -0.12096 11B -> 22B -0.11255 12B -> 22B 0.97284 12B -> 23B 0.13577 Excited state symmetry could not be determined. Excited State 97: ?Spin -?Sym 16.7643 eV 73.96 nm f=0.0034 8B -> 20B 0.94105 11B -> 22B -0.24089 15B -> 23B -0.11266 Excited state symmetry could not be determined. Excited State 98: ?Spin -?Sym 16.9072 eV 73.33 nm f=0.0119 14A -> 22A 0.16096 16A -> 23A 0.48981 13B -> 22B 0.59610 15B -> 23B -0.58836 Excited state symmetry could not be determined. Excited State 99: ?Spin -?Sym 16.9603 eV 73.10 nm f=0.0363 14A -> 22A 0.13514 16A -> 23A -0.48707 8B -> 20B 0.13808 10B -> 22B -0.10457 11B -> 22B 0.12232 13B -> 22B 0.71492 15B -> 23B 0.39556 Excited state symmetry could not be determined. Excited State 100: ?Spin -?Sym 17.1703 eV 72.21 nm f=0.0010 13A -> 22A -0.18081 15A -> 23A 0.69022 8B -> 21B -0.32685 14B -> 23B -0.60236 Excited state symmetry could not be determined. Excited State 101: ?Spin -?Sym 17.1820 eV 72.16 nm f=0.0000 13A -> 22A 0.96522 13A -> 23A 0.11899 15A -> 23A 0.11980 12B -> 22B 0.11757 14B -> 23B -0.10687 Excited state symmetry could not be determined. Excited State 102: ?Spin -?Sym 17.1823 eV 72.16 nm f=0.0003 12A -> 22A 0.98167 12A -> 23A 0.12025 11B -> 22B 0.12241 Excited state symmetry could not be determined. Excited State 103: ?Spin -?Sym 17.2815 eV 71.74 nm f=0.0015 15A -> 23A 0.17528 8B -> 21B 0.90455 14B -> 23B -0.31363 Excited state symmetry could not be determined. Excited State 104: ?Spin -?Sym 17.5782 eV 70.53 nm f=0.1341 8A -> 20A 0.26709 9A -> 22A -0.16947 11A -> 22A 0.14660 16A -> 23A 0.63844 15B -> 23B 0.62038 Excited state symmetry could not be determined. Excited State 105: ?Spin -?Sym 17.7594 eV 69.81 nm f=0.0037 8A -> 20A 0.40266 9A -> 22A -0.18243 11A -> 22A -0.33193 14A -> 23A 0.18638 10B -> 22B 0.77864 10B -> 23B 0.10803 13B -> 23B -0.10888 Excited state symmetry could not be determined. Excited State 106: ?Spin -?Sym 17.7635 eV 69.80 nm f=0.1354 10A -> 22A -0.13886 15A -> 23A -0.55279 8B -> 21B -0.12891 9B -> 22B 0.59318 14B -> 23B -0.52418 Excited state symmetry could not be determined. Excited State 107: ?Spin -?Sym 17.7798 eV 69.73 nm f=0.0301 8A -> 21A 0.11852 10A -> 22A -0.33272 15A -> 23A 0.37733 9B -> 22B 0.69653 9B -> 23B 0.10389 14B -> 23B 0.47070 Excited state symmetry could not be determined. Excited State 108: ?Spin -?Sym 17.8516 eV 69.45 nm f=0.0184 8A -> 20A 0.84409 16A -> 23A -0.14767 10B -> 22B -0.43364 15B -> 23B -0.16593 Excited state symmetry could not be determined. Excited State 109: ?Spin -?Sym 17.9376 eV 69.12 nm f=0.0327 8A -> 20A -0.14176 11A -> 22A -0.22805 14A -> 23A 0.85864 10B -> 22B -0.25295 13B -> 23B -0.28856 15B -> 23B 0.12633 Excited state symmetry could not be determined. Excited State 110: ?Spin -?Sym 18.0174 eV 68.81 nm f=0.0229 8A -> 21A -0.10161 10A -> 22A 0.90922 10A -> 23A 0.10426 9B -> 22B 0.35427 Excited state symmetry could not be determined. Excited State 111: ?Spin -?Sym 18.0376 eV 68.74 nm f=0.0234 9A -> 22A 0.58969 11A -> 22A 0.67847 14A -> 23A 0.23382 10B -> 22B 0.31229 13B -> 23B -0.10246 Excited state symmetry could not be determined. Excited State 112: ?Spin -?Sym 18.3174 eV 67.69 nm f=0.0068 8A -> 21A 0.96939 10A -> 22A 0.13408 Excited state symmetry could not be determined. Excited State 113: ?Spin -?Sym 18.4622 eV 67.16 nm f=0.0095 9A -> 22A 0.60788 11A -> 22A -0.45785 13B -> 23B 0.60541 Excited state symmetry could not be determined. Excited State 114: ?Spin -?Sym 18.5808 eV 66.73 nm f=0.1107 9A -> 22A -0.41805 11A -> 22A 0.32827 14A -> 23A 0.36814 16A -> 23A -0.10839 8B -> 22B -0.20886 13B -> 23B 0.69583 Excited state symmetry could not be determined. Excited State 115: ?Spin -?Sym 19.0182 eV 65.19 nm f=0.0006 11B -> 23B 0.12289 12B -> 22B -0.13305 12B -> 23B 0.97941 Excited state symmetry could not be determined. Excited State 116: ?Spin -?Sym 19.0186 eV 65.19 nm f=0.0006 11B -> 22B -0.13268 11B -> 23B 0.97890 12B -> 23B -0.12307 Excited state symmetry could not be determined. Excited State 117: ?Spin -?Sym 19.3993 eV 63.91 nm f=0.0061 8A -> 22A 0.27150 15A -> 24A -0.11225 16A -> 25A -0.40759 16A -> 27A -0.11561 8B -> 22B 0.79712 13B -> 23B 0.10995 15B -> 25B 0.10584 Excited state symmetry could not be determined. Excited State 118: ?Spin -?Sym 19.4801 eV 63.65 nm f=0.0004 16A -> 24A 0.86024 16A -> 28A 0.16470 15B -> 24B -0.46744 Excited state symmetry could not be determined. Excited State 119: ?Spin -?Sym 19.4924 eV 63.61 nm f=0.0002 8A -> 22A -0.10150 16A -> 25A -0.59233 16A -> 27A -0.21468 8B -> 22B -0.35519 15B -> 25B 0.63816 15B -> 27B 0.20224 Excited state symmetry could not be determined. Excited State 120: ?Spin -?Sym 19.5090 eV 63.55 nm f=0.0065 16A -> 24A 0.47210 15B -> 24B 0.86676 15B -> 28B 0.13356 Excited state symmetry could not be determined. Excited State 121: ?Spin -?Sym 19.5677 eV 63.36 nm f=0.0048 15A -> 24A -0.14821 16A -> 25A 0.62301 16A -> 27A 0.12132 8B -> 22B 0.15047 15B -> 25B 0.71134 15B -> 27B 0.10775 Excited state symmetry could not be determined. Excited State 122: ?Spin -?Sym 19.6381 eV 63.13 nm f=0.0007 13A -> 22A -0.11931 13A -> 23A 0.98888 Excited state symmetry could not be determined. Excited State 123: ?Spin -?Sym 19.6384 eV 63.13 nm f=0.0009 12A -> 22A -0.11924 12A -> 23A 0.98877 Excited state symmetry could not be determined. Excited State 124: ?Spin -?Sym 19.7603 eV 62.74 nm f=0.0000 15A -> 24A -0.66011 15A -> 28A -0.15721 8B -> 22B -0.11181 14B -> 24B 0.69878 14B -> 28B 0.17401 Excited state symmetry could not be determined. Excited State 125: ?Spin -?Sym 19.8609 eV 62.43 nm f=0.0001 15A -> 25A 0.79496 15A -> 27A 0.21262 14B -> 25B -0.53682 14B -> 27B -0.14486 Excited state symmetry could not be determined. Excited State 126: ?Spin -?Sym 19.9012 eV 62.30 nm f=0.0040 15A -> 25A 0.54829 15A -> 27A 0.10282 14B -> 25B 0.81116 14B -> 27B 0.15485 Excited state symmetry could not be determined. Excited State 127: ?Spin -?Sym 19.9061 eV 62.28 nm f=0.0062 8A -> 22A 0.12266 15A -> 24A 0.67388 16A -> 25A 0.11161 16A -> 26A 0.19128 14B -> 24B 0.64996 15B -> 26B 0.10717 Excited state symmetry could not be determined. Excited State 128: ?Spin -?Sym 19.9987 eV 62.00 nm f=0.0007 11A -> 23A -0.12671 16A -> 26A 0.93113 10B -> 23B 0.12922 14B -> 24B -0.13051 15B -> 26B -0.21199 Excited state symmetry could not be determined. Excited State 129: ?Spin -?Sym 20.0321 eV 61.89 nm f=0.0014 8A -> 22A -0.15306 11A -> 23A -0.43261 16A -> 26A -0.16378 10B -> 22B -0.10282 10B -> 23B 0.83773 15B -> 26B 0.12148 Excited state symmetry could not be determined. Excited State 130: ?Spin -?Sym 20.0493 eV 61.84 nm f=0.0017 11A -> 23A 0.10630 15A -> 24A -0.11586 16A -> 26A 0.21874 15B -> 26B 0.95080 Excited state symmetry could not be determined. Excited State 131: ?Spin -?Sym 20.0846 eV 61.73 nm f=0.0001 10A -> 23A -0.12007 9B -> 22B -0.13017 9B -> 23B 0.97716 Excited state symmetry could not be determined. Excited State 132: ?Spin -?Sym 20.2215 eV 61.31 nm f=0.0005 8A -> 22A 0.29156 9A -> 23A -0.48040 11A -> 23A 0.63684 16A -> 27A -0.10401 10B -> 23B 0.44999 Excited state symmetry could not be determined. Excited State 133: ?Spin -?Sym 20.3075 eV 61.05 nm f=0.0002 14A -> 24A 0.98100 14A -> 28A 0.15661 Excited state symmetry could not be determined. Excited State 134: ?Spin -?Sym 20.3334 eV 60.98 nm f=0.0001 8A -> 22A 0.11166 11A -> 23A -0.19291 14A -> 25A 0.85689 14A -> 27A 0.21115 16A -> 27A 0.23760 15B -> 25B 0.10251 15B -> 27B -0.25441 Excited state symmetry could not be determined. Excited State 135: ?Spin -?Sym 20.3658 eV 60.88 nm f=0.0001 10A -> 23A 0.13427 15A -> 26A 0.98116 Excited state symmetry could not be determined. Excited State 136: ?Spin -?Sym 20.4106 eV 60.74 nm f=0.0000 14B -> 26B 0.99383 Excited state symmetry could not be determined. Excited State 137: ?Spin -?Sym 20.4143 eV 60.73 nm f=0.0048 8A -> 22A 0.49230 9A -> 23A -0.36108 11A -> 23A -0.45943 16A -> 25A 0.10765 16A -> 27A -0.35953 8B -> 22B -0.13012 10B -> 23B -0.11771 15B -> 25B -0.13814 15B -> 27B 0.39146 Excited state symmetry could not be determined. Excited State 138: ?Spin -?Sym 20.4466 eV 60.64 nm f=0.0032 8A -> 22A 0.37306 9A -> 23A -0.28016 11A -> 23A -0.20225 14A -> 25A -0.39210 16A -> 25A -0.20928 16A -> 27A 0.63024 8B -> 22B -0.12958 15B -> 27B -0.29824 Excited state symmetry could not be determined. Excited State 139: ?Spin -?Sym 20.4547 eV 60.61 nm f=0.0002 10A -> 22A -0.11386 10A -> 23A 0.97159 15A -> 26A -0.13488 9B -> 23B 0.12248 Excited state symmetry could not be determined. Excited State 140: ?Spin -?Sym 20.6393 eV 60.07 nm f=0.0031 8A -> 22A 0.49910 9A -> 23A 0.67805 11A -> 23A 0.20719 8B -> 22B -0.16660 8B -> 23B 0.24606 10B -> 23B 0.15564 13B -> 25B 0.21596 13B -> 27B 0.13832 15B -> 27B 0.12002 Excited state symmetry could not be determined. Excited State 141: ?Spin -?Sym 20.7547 eV 59.74 nm f=0.0002 15A -> 27A -0.29217 13B -> 24B 0.90966 13B -> 28B 0.14626 14B -> 27B 0.19490 Excited state symmetry could not be determined. Excited State 142: ?Spin -?Sym 20.7569 eV 59.73 nm f=0.0135 14A -> 26A 0.61504 16A -> 27A -0.34321 8B -> 23B 0.16367 13B -> 25B 0.28432 15B -> 25B 0.10320 15B -> 27B -0.58578 Excited state symmetry could not be determined. Excited State 143: ?Spin -?Sym 20.7650 eV 59.71 nm f=0.0134 14A -> 26A 0.77482 16A -> 27A 0.28842 8B -> 23B -0.15256 13B -> 25B -0.29195 15B -> 27B 0.41416 Excited state symmetry could not be determined. Excited State 144: ?Spin -?Sym 20.8141 eV 59.57 nm f=0.0002 15A -> 25A -0.19404 15A -> 27A 0.74927 13B -> 24B 0.38072 14B -> 25B 0.12143 14B -> 27B -0.45406 Excited state symmetry could not be determined. Excited State 145: ?Spin -?Sym 20.8377 eV 59.50 nm f=0.0035 8A -> 22A -0.15382 9A -> 23A -0.12734 14A -> 25A 0.12800 14A -> 27A -0.12756 16A -> 27A 0.26550 8B -> 23B -0.22531 13B -> 25B 0.84384 13B -> 27B 0.12444 15B -> 27B 0.18893 Excited state symmetry could not be determined. Excited State 146: ?Spin -?Sym 21.0291 eV 58.96 nm f=0.0022 15A -> 27A 0.51444 14B -> 25B -0.15944 14B -> 27B 0.82168 Excited state symmetry could not be determined. Excited State 147: ?Spin -?Sym 21.0528 eV 58.89 nm f=0.0010 11B -> 25B -0.30639 12B -> 24B 0.94799 Excited state symmetry could not be determined. Excited State 148: ?Spin -?Sym 21.0537 eV 58.89 nm f=0.0009 11B -> 24B 0.94315 12B -> 25B 0.32061 Excited state symmetry could not be determined. Excited State 149: ?Spin -?Sym 21.0900 eV 58.79 nm f=0.0043 11B -> 24B -0.32021 11B -> 25B 0.10397 12B -> 25B 0.93011 Excited state symmetry could not be determined. Excited State 150: ?Spin -?Sym 21.0903 eV 58.79 nm f=0.0032 11B -> 25B 0.93724 12B -> 24B 0.30084 12B -> 25B -0.10273 Excited state symmetry could not be determined. Excited State 151: ?Spin -?Sym 21.2209 eV 58.43 nm f=0.0321 8A -> 22A -0.19051 8A -> 23A 0.11628 9A -> 23A -0.20181 11A -> 23A 0.10081 15A -> 24A 0.10147 15A -> 28A -0.28461 16A -> 27A 0.13462 8B -> 23B 0.83112 13B -> 26B 0.17948 14B -> 28B -0.11132 15B -> 27B 0.12718 Excited state symmetry could not be determined. Excited State 152: ?Spin -?Sym 21.2756 eV 58.28 nm f=0.0012 14A -> 27A 0.15332 8B -> 23B -0.16742 11B -> 26B -0.10777 13B -> 26B 0.95588 Excited state symmetry could not be determined. Excited State 153: ?Spin -?Sym 21.2823 eV 58.26 nm f=0.0114 16A -> 24A -0.16589 16A -> 28A 0.89805 15B -> 28B -0.37773 Excited state symmetry could not be determined. Excited State 154: ?Spin -?Sym 21.3370 eV 58.11 nm f=0.0111 14A -> 25A -0.18412 14A -> 27A 0.83267 13B -> 25B 0.13621 13B -> 26B -0.17959 13B -> 27B -0.31919 14B -> 28B -0.25519 15B -> 27B 0.11758 Excited state symmetry could not be determined. Excited State 155: ?Spin -?Sym 21.4028 eV 57.93 nm f=0.0000 12B -> 26B 0.99553 Excited state symmetry could not be determined. Excited State 156: ?Spin -?Sym 21.4066 eV 57.92 nm f=0.0001 11B -> 26B 0.98733 13B -> 26B 0.11961 Excited state symmetry could not be determined. Excited State 157: ?Spin -?Sym 21.4531 eV 57.79 nm f=0.0221 16A -> 28A 0.38366 15B -> 24B -0.13840 15B -> 28B 0.90372 Excited state symmetry could not be determined. Excited State 158: ?Spin -?Sym 21.4894 eV 57.70 nm f=0.0035 14A -> 27A -0.16502 15A -> 24A -0.16302 15A -> 28A 0.70485 8B -> 23B 0.13704 14B -> 24B 0.15781 14B -> 28B -0.63297 Excited state symmetry could not be determined. Excited State 159: ?Spin -?Sym 21.6971 eV 57.14 nm f=0.0011 12A -> 25A -0.33643 13A -> 24A 0.93791 Excited state symmetry could not be determined. Excited State 160: ?Spin -?Sym 21.6973 eV 57.14 nm f=0.0013 12A -> 24A 0.93601 13A -> 25A 0.34201 Excited state symmetry could not be determined. Excited State 161: ?Spin -?Sym 21.7325 eV 57.05 nm f=0.0052 12A -> 24A -0.34192 13A -> 25A 0.93103 Excited state symmetry could not be determined. Excited State 162: ?Spin -?Sym 21.7327 eV 57.05 nm f=0.0045 12A -> 25A 0.93161 13A -> 24A 0.33490 Excited state symmetry could not be determined. Excited State 163: ?Spin -?Sym 21.8915 eV 56.64 nm f=0.0342 8A -> 23A -0.12537 14A -> 27A 0.15536 15A -> 28A -0.33252 7B -> 16B 0.21798 8B -> 23B -0.10451 13B -> 25B -0.15333 13B -> 27B 0.72584 14B -> 28B -0.45015 Excited state symmetry could not be determined. Excited State 164: ?Spin -?Sym 22.0097 eV 56.33 nm f=0.0000 13A -> 26A 0.99711 Excited state symmetry could not be determined. Excited State 165: ?Spin -?Sym 22.0100 eV 56.33 nm f=0.0001 12A -> 26A 0.99708 Excited state symmetry could not be determined. Excited State 166: ?Spin -?Sym 22.0351 eV 56.27 nm f=0.0068 8A -> 23A 0.10024 14A -> 27A -0.10431 7B -> 16B 0.95754 13B -> 27B -0.20658 Excited state symmetry could not be determined. Excited State 167: ?Spin -?Sym 22.1225 eV 56.04 nm f=0.0000 14A -> 28A -0.11045 9B -> 25B 0.17339 10B -> 24B 0.97224 Excited state symmetry could not be determined. Excited State 168: ?Spin -?Sym 22.1392 eV 56.00 nm f=0.0008 9B -> 24B 0.94227 10B -> 25B -0.31154 Excited state symmetry could not be determined. Excited State 169: ?Spin -?Sym 22.1521 eV 55.97 nm f=0.0025 9B -> 24B 0.31039 10B -> 25B 0.93438 Excited state symmetry could not be determined. Excited State 170: ?Spin -?Sym 22.1602 eV 55.95 nm f=0.0174 11A -> 24A 0.10193 14A -> 24A -0.14615 14A -> 28A 0.92304 9B -> 25B -0.26330 10B -> 24B 0.16260 Excited state symmetry could not be determined. Excited State 171: ?Spin -?Sym 22.1737 eV 55.92 nm f=0.0031 14A -> 28A 0.28056 9B -> 25B 0.94176 10B -> 24B -0.13480 Excited state symmetry could not be determined. Excited State 172: ?Spin -?Sym 22.3746 eV 55.41 nm f=0.0000 11B -> 27B 0.96676 12B -> 27B 0.17591 Excited state symmetry could not be determined. Excited State 173: ?Spin -?Sym 22.3759 eV 55.41 nm f=0.0002 11B -> 27B -0.17596 12B -> 27B 0.97347 Excited state symmetry could not be determined. Excited State 174: ?Spin -?Sym 22.4249 eV 55.29 nm f=0.0007 11A -> 24A 0.98565 14A -> 28A -0.10239 Excited state symmetry could not be determined. Excited State 175: ?Spin -?Sym 22.4395 eV 55.25 nm f=0.0001 8A -> 23A -0.12532 11A -> 25A 0.91582 11A -> 27A 0.16193 14A -> 27A -0.10305 15A -> 28A -0.15027 13B -> 27B -0.15500 14B -> 28B -0.13540 Excited state symmetry could not be determined. Excited State 176: ?Spin -?Sym 22.4775 eV 55.16 nm f=0.0018 10B -> 26B 0.99139 Excited state symmetry could not be determined. Excited State 177: ?Spin -?Sym 22.4853 eV 55.14 nm f=0.0014 9B -> 26B 0.99362 Excited state symmetry could not be determined. Excited State 178: ?Spin -?Sym 22.5201 eV 55.05 nm f=0.0035 8A -> 23A -0.17141 10A -> 24A 0.95186 15A -> 28A -0.12079 13B -> 27B -0.10795 Excited state symmetry could not be determined. Excited State 179: ?Spin -?Sym 22.5516 eV 54.98 nm f=0.0002 10A -> 25A 0.98906 10A -> 27A 0.10388 Excited state symmetry could not be determined. Excited State 180: ?Spin -?Sym 22.5594 eV 54.96 nm f=0.0322 8A -> 22A -0.13370 8A -> 23A 0.66030 10A -> 24A 0.28366 11A -> 25A 0.29857 14A -> 27A 0.20523 15A -> 28A 0.23869 16A -> 29A -0.19037 13B -> 27B 0.32221 14B -> 28B 0.24228 Excited state symmetry could not be determined. Excited State 181: ?Spin -?Sym 22.6507 eV 54.74 nm f=0.0008 9A -> 24A 0.98496 13B -> 28B 0.11666 Excited state symmetry could not be determined. Excited State 182: ?Spin -?Sym 22.6775 eV 54.67 nm f=0.0093 8A -> 23A -0.21012 9A -> 25A 0.93240 9A -> 27A 0.13466 15A -> 28A 0.11144 14B -> 28B 0.11090 Excited state symmetry could not be determined. Excited State 183: ?Spin -?Sym 22.7226 eV 54.56 nm f=0.0220 9A -> 24A -0.11658 14A -> 28A 0.11126 13B -> 24B -0.14035 13B -> 28B 0.97005 Excited state symmetry could not be determined. Excited State 184: ?Spin -?Sym 22.7654 eV 54.46 nm f=0.0273 8A -> 23A 0.61940 9A -> 25A 0.31178 11A -> 25A -0.16437 11A -> 26A -0.13058 14A -> 27A -0.15458 15A -> 28A -0.31945 16A -> 29A 0.22403 7B -> 16B -0.12068 8B -> 23B -0.17484 13B -> 27B -0.23182 14B -> 28B -0.33250 15B -> 29B 0.10484 Excited state symmetry could not be determined. Excited State 185: ?Spin -?Sym 22.7905 eV 54.40 nm f=0.0010 8A -> 23A 0.10896 9A -> 26A 0.28718 11A -> 26A 0.94283 Excited state symmetry could not be determined. Excited State 186: ?Spin -?Sym 22.8331 eV 54.30 nm f=0.0020 10A -> 26A 0.99625 Excited state symmetry could not be determined. Excited State 187: ?Spin -?Sym 22.9251 eV 54.08 nm f=0.0001 13A -> 25A -0.10007 13A -> 27A 0.98731 Excited state symmetry could not be determined. Excited State 188: ?Spin -?Sym 22.9257 eV 54.08 nm f=0.0002 12A -> 25A -0.10014 12A -> 27A 0.98636 Excited state symmetry could not be determined. Excited State 189: ?Spin -?Sym 23.0328 eV 53.83 nm f=0.0035 9A -> 26A 0.95087 11A -> 26A -0.28186 Excited state symmetry could not be determined. Excited State 190: ?Spin -?Sym 23.2497 eV 53.33 nm f=0.0002 11B -> 28B 0.58252 12B -> 28B 0.80634 Excited state symmetry could not be determined. Excited State 191: ?Spin -?Sym 23.2499 eV 53.33 nm f=0.0001 11B -> 28B 0.80644 12B -> 28B -0.58254 Excited state symmetry could not be determined. Excited State 192: ?Spin -?Sym 23.3088 eV 53.19 nm f=0.0014 8B -> 24B 0.97709 8B -> 28B 0.15398 Excited state symmetry could not be determined. Excited State 193: ?Spin -?Sym 23.3336 eV 53.14 nm f=0.0013 11A -> 27A -0.25634 8B -> 24B -0.10310 8B -> 25B 0.84142 8B -> 27B 0.19614 10B -> 27B 0.39812 Excited state symmetry could not be determined. Excited State 194: ?Spin -?Sym 23.4076 eV 52.97 nm f=0.0001 9A -> 27A -0.10701 11A -> 27A -0.31991 8B -> 25B -0.47379 10B -> 27B 0.78901 Excited state symmetry could not be determined. Excited State 195: ?Spin -?Sym 23.4428 eV 52.89 nm f=0.0015 10A -> 27A -0.11181 9B -> 27B 0.98198 Excited state symmetry could not be determined. Excited State 196: ?Spin -?Sym 23.6132 eV 52.51 nm f=0.0008 9A -> 27A 0.15548 16A -> 29A -0.65649 10B -> 27B -0.11265 15B -> 29B 0.66741 Excited state symmetry could not be determined. Excited State 197: ?Spin -?Sym 23.6339 eV 52.46 nm f=0.0002 9A -> 27A -0.24033 11A -> 25A -0.11460 11A -> 27A 0.83777 16A -> 29A -0.15652 8B -> 25B 0.12415 8B -> 27B -0.10298 10B -> 27B 0.36368 Excited state symmetry could not be determined. Excited State 198: ?Spin -?Sym 23.7356 eV 52.24 nm f=0.0021 10A -> 25A -0.10312 10A -> 27A 0.98107 9B -> 27B 0.11765 Excited state symmetry could not be determined. Excited State 199: ?Spin -?Sym 23.8096 eV 52.07 nm f=0.0050 9A -> 27A -0.10866 8B -> 26B 0.98608 Excited state symmetry could not be determined. Excited State 200: ?Spin -?Sym 23.8213 eV 52.05 nm f=0.0005 9A -> 27A 0.11216 13A -> 28A 0.98088 Excited state symmetry could not be determined. Excited State 201: ?Spin -?Sym 23.8215 eV 52.05 nm f=0.0001 12A -> 28A 0.99443 Excited state symmetry could not be determined. Excited State 202: ?Spin -?Sym 23.8624 eV 51.96 nm f=0.0028 9A -> 25A -0.10709 9A -> 27A 0.89509 11A -> 27A 0.21707 13A -> 28A -0.15111 8B -> 26B 0.12674 8B -> 27B 0.10933 9B -> 28B -0.13723 10B -> 27B 0.18101 Excited state symmetry could not be determined. Excited State 203: ?Spin -?Sym 23.9668 eV 51.73 nm f=0.0001 7A -> 18A 0.14301 15A -> 29A 0.77790 15A -> 33A 0.11353 7B -> 18B -0.15524 14B -> 29B -0.53466 Excited state symmetry could not be determined. Excited State 204: ?Spin -?Sym 24.2701 eV 51.09 nm f=0.0001 11A -> 28A -0.32804 10B -> 28B 0.91587 Excited state symmetry could not be determined. Excited State 205: ?Spin -?Sym 24.3051 eV 51.01 nm f=0.0001 10A -> 28A -0.29658 9B -> 28B 0.93336 Excited state symmetry could not be determined. Excited State 206: ?Spin -?Sym 24.3972 eV 50.82 nm f=0.0024 8A -> 24A -0.22988 9A -> 28A -0.26116 11A -> 28A 0.81880 15A -> 29A 0.14017 8B -> 28B -0.12443 10B -> 28B 0.37815 Excited state symmetry could not be determined. Excited State 207: ?Spin -?Sym 24.4598 eV 50.69 nm f=0.0163 9A -> 27A -0.16760 11A -> 27A 0.12109 14A -> 29A 0.14091 16A -> 29A 0.10367 8B -> 25B -0.17569 8B -> 27B 0.92091 15B -> 29B 0.13033 Excited state symmetry could not be determined. Excited State 208: ?Spin -?Sym 24.6579 eV 50.28 nm f=0.0020 8A -> 25A 0.20654 10A -> 28A 0.80222 14A -> 29A 0.39101 9B -> 28B 0.19113 13B -> 29B -0.26143 Excited state symmetry could not be determined. Excited State 209: ?Spin -?Sym 24.6727 eV 50.25 nm f=0.0000 8A -> 24A 0.56808 9A -> 28A 0.68110 11A -> 28A 0.41980 Excited state symmetry could not be determined. Excited State 210: ?Spin -?Sym 24.6825 eV 50.23 nm f=0.0023 10A -> 28A -0.44591 14A -> 29A 0.70891 8B -> 27B -0.17356 9B -> 28B -0.18567 13B -> 29B -0.33517 15B -> 29B 0.22288 Excited state symmetry could not be determined. Excited State 211: ?Spin -?Sym 24.7419 eV 50.11 nm f=0.0003 8A -> 25A 0.95664 8A -> 27A 0.14528 10A -> 28A -0.16458 14A -> 29A -0.11861 Excited state symmetry could not be determined. Excited State 212: ?Spin -?Sym 24.7546 eV 50.09 nm f=0.0008 8A -> 24A 0.74905 9A -> 28A -0.54093 15A -> 29A 0.22765 14B -> 29B 0.28448 Excited state symmetry could not be determined. Excited State 213: ?Spin -?Sym 24.7700 eV 50.05 nm f=0.0003 8A -> 24A -0.20070 9A -> 28A 0.33819 15A -> 29A 0.49336 8B -> 28B 0.12690 14B -> 29B 0.74215 Excited state symmetry could not be determined. Excited State 214: ?Spin -?Sym 25.0422 eV 49.51 nm f=0.0019 7A -> 17A 0.15010 8A -> 26A 0.19302 8A -> 27A -0.12182 10A -> 28A 0.15261 14A -> 29A 0.15850 16A -> 29A 0.44912 8B -> 27B -0.11771 9B -> 28B 0.11118 13B -> 29B 0.53123 15B -> 29B 0.50678 Excited state symmetry could not be determined. Excited State 215: ?Spin -?Sym 25.0865 eV 49.42 nm f=0.0059 8A -> 26A 0.97782 13B -> 29B -0.12041 15B -> 29B -0.10224 Excited state symmetry could not be determined. Excited State 216: ?Spin -?Sym 25.2179 eV 49.17 nm f=0.0131 9A -> 28A -0.17185 11A -> 28A 0.12857 8B -> 24B -0.14085 8B -> 28B 0.94790 Excited state symmetry could not be determined. Excited State 217: ?Spin -?Sym 25.8192 eV 48.02 nm f=0.0157 8A -> 25A -0.16031 8A -> 27A 0.94392 13B -> 29B 0.19586 Excited state symmetry could not be determined. Excited State 218: ?Spin -?Sym 25.9081 eV 47.86 nm f=0.0003 7A -> 17A 0.64106 7A -> 19A -0.31327 8A -> 27A 0.14178 14A -> 29A 0.13322 7B -> 17B -0.53680 7B -> 19B 0.29894 13B -> 29B -0.13760 15B -> 29B -0.16735 Excited state symmetry could not be determined. Excited State 219: ?Spin -?Sym 26.4760 eV 46.83 nm f=0.0020 7A -> 18A 0.65594 8A -> 28A 0.33148 15A -> 29A -0.11862 7B -> 18B -0.61386 8B -> 28B -0.13703 14B -> 29B 0.17139 Excited state symmetry could not be determined. Excited State 220: ?Spin -?Sym 26.6707 eV 46.49 nm f=0.0060 7A -> 18A -0.27237 8A -> 28A 0.92814 7B -> 18B 0.20502 Excited state symmetry could not be determined. Excited State 221: ?Spin -?Sym 26.8318 eV 46.21 nm f=0.0131 9A -> 29A 0.14255 11A -> 29A -0.17734 14A -> 29A 0.15275 16A -> 29A -0.12484 8B -> 29B 0.14381 11B -> 29B 0.89075 13B -> 29B 0.12604 15B -> 29B -0.11260 Excited state symmetry could not be determined. Excited State 222: ?Spin -?Sym 26.8374 eV 46.20 nm f=0.0000 12B -> 29B 0.99013 Excited state symmetry could not be determined. Excited State 223: ?Spin -?Sym 26.8589 eV 46.16 nm f=0.0609 7A -> 17A -0.15682 8A -> 27A 0.11012 9A -> 29A -0.27585 11A -> 29A 0.33537 14A -> 29A -0.30514 16A -> 29A 0.25998 16A -> 33A -0.11106 8B -> 29B -0.28372 10B -> 29B -0.16629 11B -> 29B 0.42815 13B -> 29B -0.38319 15B -> 29B 0.20881 Excited state symmetry could not be determined. Excited State 224: ?Spin -?Sym 27.1972 eV 45.59 nm f=0.0004 12A -> 29A 0.97595 13A -> 29A -0.17391 Excited state symmetry could not be determined. Excited State 225: ?Spin -?Sym 27.1974 eV 45.59 nm f=0.0000 12A -> 29A 0.17378 13A -> 29A 0.97992 Excited state symmetry could not be determined. Excited State 226: ?Spin -?Sym 27.2494 eV 45.50 nm f=0.0901 7A -> 17A 0.19565 8A -> 29A -0.16747 9A -> 29A -0.25327 11A -> 29A 0.52856 14A -> 29A 0.13171 16A -> 29A -0.18236 7B -> 17B 0.36714 8B -> 29B -0.25683 10B -> 29B -0.11205 13B -> 29B 0.36272 15B -> 29B -0.19554 15B -> 30B -0.14968 15B -> 33B -0.14494 Excited state symmetry could not be determined. Excited State 227: ?Spin -?Sym 27.3868 eV 45.27 nm f=0.0526 7A -> 17A 0.58709 11A -> 29A -0.18064 14A -> 29A -0.18156 7B -> 17B 0.62013 7B -> 19B -0.13352 13B -> 29B -0.26925 15B -> 30B 0.10581 Excited state symmetry could not be determined. Excited State 228: ?Spin -?Sym 27.7725 eV 44.64 nm f=0.0002 11A -> 29A 0.29194 15A -> 34A 0.10438 16A -> 29A -0.10215 16A -> 30A -0.43546 16A -> 32A -0.14891 16A -> 33A 0.36255 16A -> 35A 0.13596 7B -> 17B -0.10192 10B -> 29B -0.28298 14B -> 31B -0.10064 15B -> 30B 0.48176 15B -> 33B 0.32127 15B -> 35B -0.12506 Excited state symmetry could not be determined. Excited State 229: ?Spin -?Sym 27.8642 eV 44.50 nm f=0.0009 10A -> 29A -0.18491 9B -> 29B 0.96011 10B -> 29B -0.15232 Excited state symmetry could not be determined. Excited State 230: ?Spin -?Sym 27.8759 eV 44.48 nm f=0.0119 9A -> 29A -0.11502 11A -> 29A 0.27853 16A -> 30A -0.12360 16A -> 33A 0.10824 9B -> 29B 0.15447 10B -> 29B 0.90706 Excited state symmetry could not be determined. Excited State 231: ?Spin -?Sym 27.9701 eV 44.33 nm f=0.0016 10A -> 29A 0.96918 9B -> 29B 0.18384 Excited state symmetry could not be determined. Excited State 232: ?Spin -?Sym 28.0352 eV 44.22 nm f=0.0000 9A -> 29A 0.81156 11A -> 29A 0.50870 16A -> 30A 0.10520 8B -> 29B 0.11392 15B -> 30B -0.12000 Excited state symmetry could not be determined. Excited State 233: ?Spin -?Sym 28.2861 eV 43.83 nm f=0.0009 7A -> 18A 0.62194 10A -> 29A 0.11720 15A -> 33A -0.18019 7B -> 18B 0.68376 14B -> 32B 0.13012 Excited state symmetry could not be determined. Excited State 234: ?Spin -?Sym 28.4801 eV 43.53 nm f=0.0000 15A -> 30A -0.46728 15A -> 32A -0.16870 15A -> 33A 0.40258 16A -> 31A 0.17354 16A -> 34A 0.16366 7B -> 18B 0.12127 14B -> 29B 0.10110 14B -> 30B 0.52299 14B -> 33B 0.37687 15B -> 31B -0.21143 15B -> 34B -0.13874 Excited state symmetry could not be determined. Excited State 235: ?Spin -?Sym 28.5718 eV 43.39 nm f=0.0195 7A -> 17A 0.13311 7A -> 19A 0.18531 8A -> 29A 0.20027 9A -> 29A -0.32106 11A -> 29A 0.25703 16A -> 35A -0.10268 7B -> 19B -0.10613 8B -> 29B 0.77302 Excited state symmetry could not be determined. Excited State 236: ?Spin -?Sym 28.6308 eV 43.30 nm f=0.0004 7A -> 17A 0.27805 7A -> 19A 0.60770 14A -> 33A 0.11144 16A -> 30A 0.12802 16A -> 32A 0.17771 7B -> 17B -0.30069 7B -> 19B -0.46836 8B -> 29B -0.19946 13B -> 30B 0.10975 15B -> 30B -0.10277 15B -> 32B 0.23496 Excited state symmetry could not be determined. Excited State 237: ?Spin -?Sym 28.8342 eV 43.00 nm f=0.0006 9A -> 29A -0.10348 12A -> 30A -0.36180 12A -> 32A 0.15757 12A -> 33A -0.16627 13A -> 31A 0.34584 13A -> 34A -0.15164 15A -> 31A 0.19530 15A -> 34A 0.21500 8B -> 29B 0.17268 11B -> 30B 0.35937 11B -> 32B 0.15386 11B -> 33B -0.27884 12B -> 31B -0.31829 12B -> 34B 0.20788 13B -> 30B -0.12199 14B -> 31B -0.21971 14B -> 34B -0.17663 Excited state symmetry could not be determined. Excited State 238: ?Spin -?Sym 28.8674 eV 42.95 nm f=0.0005 7A -> 19A -0.20928 12A -> 30A -0.14539 13A -> 31A 0.19695 14A -> 30A -0.19528 14A -> 32A -0.12865 14A -> 33A 0.15287 15A -> 31A -0.22134 15A -> 34A -0.19694 16A -> 32A 0.35347 16A -> 33A 0.29626 7B -> 19B 0.13704 11B -> 30B 0.13640 12B -> 31B -0.22223 12B -> 34B 0.15920 13B -> 30B 0.16626 13B -> 32B -0.11386 13B -> 33B 0.11463 14B -> 31B 0.28762 14B -> 34B 0.17577 15B -> 32B 0.34881 15B -> 33B 0.18756 Excited state symmetry could not be determined. Excited State 239: ?Spin -?Sym 28.9258 eV 42.86 nm f=0.0000 12A -> 31A -0.27537 12A -> 34A 0.12256 13A -> 30A 0.25406 13A -> 32A -0.10988 13A -> 33A 0.11489 11B -> 30B 0.14042 11B -> 31B 0.50951 11B -> 33B -0.10532 11B -> 34B -0.34627 12B -> 30B -0.47062 12B -> 31B 0.16667 12B -> 32B -0.19833 12B -> 33B 0.35203 12B -> 34B -0.11426 Excited state symmetry could not be determined. Excited State 240: ?Spin -?Sym 28.9266 eV 42.86 nm f=0.0000 12A -> 30A -0.22346 12A -> 33A -0.10052 13A -> 31A -0.30269 13A -> 34A 0.13386 11B -> 30B 0.43589 11B -> 31B -0.16298 11B -> 32B 0.18396 11B -> 33B -0.32358 11B -> 34B 0.11150 12B -> 30B 0.14556 12B -> 31B 0.53595 12B -> 33B -0.10952 12B -> 34B -0.36443 Excited state symmetry could not be determined. Excited State 241: ?Spin -?Sym 28.9580 eV 42.82 nm f=0.0007 7A -> 19A -0.18667 12A -> 30A 0.13537 14A -> 30A -0.10468 14A -> 33A 0.11597 15A -> 31A 0.34169 15A -> 34A 0.31759 15A -> 37A -0.11761 16A -> 30A 0.11620 16A -> 32A 0.34255 16A -> 33A 0.11115 7B -> 19B 0.13979 11B -> 30B -0.15599 11B -> 33B 0.12387 14B -> 31B -0.38200 14B -> 34B -0.25032 14B -> 37B 0.11294 15B -> 30B -0.13011 15B -> 32B 0.41313 Excited state symmetry could not be determined. Excited State 242: ?Spin -?Sym 29.1117 eV 42.59 nm f=0.0204 7A -> 19A 0.34515 14A -> 32A 0.11603 14A -> 33A -0.11549 15A -> 31A 0.14487 15A -> 34A 0.12660 16A -> 30A 0.38348 16A -> 33A -0.27221 7B -> 17B 0.12142 7B -> 19B 0.47533 13B -> 30B 0.10752 14B -> 31B 0.18101 14B -> 34B 0.11239 15B -> 30B 0.40290 15B -> 32B 0.14862 15B -> 33B 0.22538 Excited state symmetry could not be determined. Excited State 243: ?Spin -?Sym 29.1201 eV 42.58 nm f=0.0293 15A -> 30A 0.57960 15A -> 32A 0.28749 15A -> 33A -0.32424 16A -> 31A 0.25403 16A -> 34A 0.14564 14B -> 30B 0.43379 14B -> 33B 0.21692 15B -> 31B -0.30241 15B -> 34B -0.13513 Excited state symmetry could not be determined. Excited State 244: ?Spin -?Sym 29.1394 eV 42.55 nm f=0.0068 15A -> 30A 0.12696 16A -> 31A -0.45220 16A -> 34A -0.24282 14B -> 30B 0.46802 14B -> 33B 0.26687 15B -> 31B 0.56313 15B -> 34B 0.25728 Excited state symmetry could not be determined. Excited State 245: ?Spin -?Sym 29.2223 eV 42.43 nm f=0.0006 14A -> 31A 0.17205 14A -> 34A 0.10625 15A -> 32A 0.52863 15A -> 33A 0.32698 16A -> 31A -0.27188 16A -> 34A -0.10155 13B -> 31B -0.11755 14B -> 30B -0.11003 14B -> 32B 0.61993 14B -> 33B 0.15344 15B -> 31B -0.13178 Excited state symmetry could not be determined. Excited State 246: ?Spin -?Sym 29.2497 eV 42.39 nm f=0.0163 7A -> 19A 0.35910 14A -> 32A -0.10511 15A -> 31A -0.19973 15A -> 34A -0.14396 16A -> 30A -0.39373 16A -> 32A -0.23741 7B -> 17B 0.11107 7B -> 19B 0.44027 13B -> 30B -0.11093 13B -> 32B 0.10936 14B -> 31B -0.14278 15B -> 30B -0.38456 15B -> 32B 0.37267 Excited state symmetry could not be determined. Excited State 247: ?Spin -?Sym 29.2802 eV 42.34 nm f=0.0001 15A -> 32A 0.21452 15A -> 33A 0.12448 16A -> 31A 0.65393 16A -> 34A 0.21903 14B -> 32B 0.19395 15B -> 31B 0.57943 15B -> 34B 0.21185 Excited state symmetry could not be determined. Excited State 248: ?Spin -?Sym 29.4089 eV 42.16 nm f=0.0033 14A -> 30A 0.62282 14A -> 32A 0.32604 14A -> 33A -0.21191 16A -> 32A 0.41984 7B -> 19B -0.12268 13B -> 30B -0.27154 13B -> 32B 0.12976 13B -> 33B -0.15204 14B -> 31B 0.13561 15B -> 32B 0.20774 Excited state symmetry could not be determined. Excited State 249: ?Spin -?Sym 29.4873 eV 42.05 nm f=0.0028 7A -> 19A 0.25050 14A -> 32A -0.30047 16A -> 30A -0.27368 16A -> 32A 0.56569 7B -> 19B 0.25864 13B -> 32B -0.22187 14B -> 31B -0.14636 15B -> 32B -0.45259 Excited state symmetry could not be determined. Excited State 250: ?Spin -?Sym 29.5872 eV 41.90 nm f=0.0250 7A -> 19A 0.13728 9A -> 30A -0.13105 14A -> 33A -0.18927 16A -> 30A 0.42957 16A -> 33A 0.67012 7B -> 19B 0.16695 8B -> 29B -0.14671 13B -> 30B -0.14706 13B -> 33B -0.11633 15B -> 30B -0.16831 15B -> 32B -0.22474 15B -> 33B 0.16513 15B -> 35B 0.14397 Excited state symmetry could not be determined. Excited State 251: ?Spin -?Sym 29.6257 eV 41.85 nm f=0.0002 12A -> 30A 0.52125 12A -> 32A -0.22016 12A -> 33A 0.22484 13A -> 31A 0.56327 13A -> 34A -0.23793 14A -> 32A 0.18151 15A -> 31A -0.12144 11B -> 30B 0.21815 11B -> 33B -0.15123 12B -> 31B 0.24683 12B -> 34B -0.14148 Excited state symmetry could not be determined. Excited State 252: ?Spin -?Sym 29.6274 eV 41.85 nm f=0.0000 12A -> 31A 0.58020 12A -> 34A -0.24543 13A -> 30A -0.55135 13A -> 32A 0.23290 13A -> 33A -0.23693 11B -> 31B 0.22865 11B -> 34B -0.13478 12B -> 30B -0.25475 12B -> 32B -0.10846 12B -> 33B 0.17810 Excited state symmetry could not be determined. Excited State 253: ?Spin -?Sym 29.6564 eV 41.81 nm f=0.0001 11B -> 31B 0.64167 11B -> 34B -0.28936 12B -> 30B 0.52259 12B -> 32B 0.18673 12B -> 33B -0.35625 Excited state symmetry could not be determined. Excited State 254: ?Spin -?Sym 29.6667 eV 41.79 nm f=0.0039 7A -> 19A 0.10449 12A -> 30A -0.15412 13A -> 31A -0.16074 14A -> 30A -0.21533 14A -> 32A 0.51485 14A -> 33A 0.33116 14A -> 35A 0.13192 15A -> 31A -0.25827 15A -> 34A -0.12885 16A -> 32A 0.16784 16A -> 35A 0.14592 7B -> 19B 0.16832 13B -> 32B 0.38871 13B -> 33B 0.13251 15B -> 32B -0.28793 15B -> 33B -0.11016 Excited state symmetry could not be determined. Excited State 255: ?Spin -?Sym 29.7224 eV 41.71 nm f=0.0002 9A -> 31A 0.12391 11A -> 31A -0.10588 14A -> 31A 0.58251 15A -> 32A -0.12022 15A -> 33A -0.12556 16A -> 31A -0.23054 16A -> 34A 0.69972 15B -> 31B 0.13664 Excited state symmetry could not be determined. Excited State 256: ?Spin -?Sym 29.7413 eV 41.69 nm f=0.0177 8A -> 29A 0.12470 14A -> 30A 0.21100 14A -> 33A 0.18610 16A -> 33A -0.18335 16A -> 35A -0.10526 10B -> 30B 0.13735 13B -> 30B 0.23075 15B -> 30B -0.37767 15B -> 32B -0.20229 15B -> 33B 0.70763 15B -> 35B 0.10375 Excited state symmetry could not be determined. Excited State 257: ?Spin -?Sym 29.7546 eV 41.67 nm f=0.0133 7A -> 18A -0.13302 15A -> 32A -0.62124 15A -> 33A -0.23958 15A -> 35A -0.11997 16A -> 34A -0.10548 7B -> 18B -0.13476 14B -> 32B 0.64896 14B -> 33B 0.16268 Excited state symmetry could not be determined. Excited State 258: ?Spin -?Sym 29.8433 eV 41.55 nm f=0.0000 9A -> 31A -0.12920 10A -> 30A 0.16947 11A -> 31A -0.13659 12A -> 31A 0.11427 14A -> 31A 0.35045 14A -> 34A 0.15405 15A -> 30A -0.29530 15A -> 33A -0.29023 16A -> 31A 0.16807 16A -> 34A -0.30607 9B -> 30B -0.17468 9B -> 33B 0.12778 10B -> 31B 0.16745 10B -> 34B -0.14364 11B -> 34B -0.20694 12B -> 32B 0.11452 13B -> 31B -0.10271 14B -> 30B 0.20354 14B -> 33B -0.20261 15B -> 31B -0.14977 15B -> 34B 0.38267 Excited state symmetry could not be determined. Excited State 259: ?Spin -?Sym 29.8981 eV 41.47 nm f=0.0031 8A -> 29A -0.19068 10A -> 31A -0.10195 14A -> 30A -0.23613 14A -> 32A -0.11610 15A -> 31A 0.51945 13B -> 30B -0.30602 13B -> 32B 0.34116 13B -> 33B -0.11358 14B -> 31B 0.48032 14B -> 34B 0.16819 15B -> 30B -0.17071 15B -> 35B -0.13212 Excited state symmetry could not be determined. Excited State 260: ?Spin -?Sym 29.9053 eV 41.46 nm f=0.0035 14A -> 31A -0.14291 14A -> 34A -0.20064 15A -> 30A 0.16861 15A -> 33A 0.22025 15A -> 35A -0.10895 16A -> 34A 0.24482 10B -> 34B -0.11041 13B -> 31B 0.22811 14B -> 35B 0.10113 15B -> 31B -0.31374 15B -> 34B 0.74864 Excited state symmetry could not be determined. Excited State 261: ?Spin -?Sym 29.9270 eV 41.43 nm f=0.0004 10A -> 30A -0.20345 11A -> 31A -0.11519 12A -> 31A -0.15471 13A -> 30A -0.11485 14A -> 31A 0.49492 14A -> 34A 0.23582 15A -> 30A 0.27919 15A -> 32A -0.20646 15A -> 33A 0.30139 16A -> 31A 0.19823 16A -> 34A -0.31220 9B -> 30B 0.18989 9B -> 33B -0.12799 11B -> 34B 0.20266 14B -> 30B -0.11532 14B -> 32B -0.21071 14B -> 33B 0.15558 Excited state symmetry could not be determined. Excited State 262: ?Spin -?Sym 29.9760 eV 41.36 nm f=0.0010 10A -> 31A 0.31922 10A -> 34A -0.14715 13A -> 34A -0.17239 14A -> 33A -0.11199 15A -> 31A -0.21237 15A -> 34A 0.38356 9B -> 31B -0.37654 9B -> 34B 0.23938 10B -> 30B -0.12901 11B -> 32B 0.10174 12B -> 31B 0.21915 12B -> 34B 0.32315 12B -> 37B 0.10324 13B -> 33B -0.10426 14B -> 31B 0.27751 14B -> 34B -0.28804 15B -> 30B -0.11216 15B -> 33B 0.15324 Excited state symmetry could not be determined. Excited State 263: ?Spin -?Sym 30.0888 eV 41.21 nm f=0.0155 8A -> 29A 0.71080 14A -> 30A 0.19534 14A -> 33A 0.22737 15A -> 31A 0.23104 16A -> 33A 0.16173 16A -> 35A -0.16811 8B -> 29B -0.22366 9B -> 31B -0.12011 10B -> 30B -0.10393 13B -> 32B 0.10202 14B -> 31B 0.12776 14B -> 34B -0.10180 15B -> 33B -0.22777 15B -> 35B 0.15098 Excited state symmetry could not be determined. Excited State 264: ?Spin -?Sym 30.1034 eV 41.19 nm f=0.0002 12A -> 31A 0.63878 12A -> 34A -0.24825 13A -> 30A 0.57915 13A -> 32A -0.22193 13A -> 33A 0.23645 14B -> 33B 0.12475 Excited state symmetry could not be determined. Excited State 265: ?Spin -?Sym 30.1056 eV 41.18 nm f=0.0171 8A -> 29A 0.49551 11A -> 30A 0.26022 11A -> 32A -0.11492 14A -> 30A -0.41836 14A -> 32A 0.13908 14A -> 33A -0.41411 16A -> 32A 0.15305 16A -> 33A -0.14364 16A -> 35A 0.16569 8B -> 29B -0.14982 9B -> 34B -0.10756 13B -> 30B -0.15683 13B -> 32B -0.13211 13B -> 33B -0.18049 14B -> 34B 0.13821 15B -> 33B 0.16815 Excited state symmetry could not be determined. Excited State 266: ?Spin -?Sym 30.1429 eV 41.13 nm f=0.0034 15A -> 30A 0.36595 15A -> 32A -0.20122 15A -> 33A 0.44705 9B -> 30B -0.28562 9B -> 32B -0.13513 9B -> 33B 0.20104 10B -> 31B 0.21559 10B -> 34B -0.11720 11B -> 31B -0.11885 11B -> 34B -0.27135 12B -> 32B 0.16149 13B -> 31B -0.16861 14B -> 30B 0.17385 14B -> 33B -0.39131 15B -> 34B -0.18806 Excited state symmetry could not be determined. Excited State 267: ?Spin -?Sym 30.2200 eV 41.03 nm f=0.0068 8A -> 29A 0.19757 9A -> 30A -0.11713 10A -> 31A 0.11646 11A -> 30A -0.16200 14A -> 32A -0.23563 14A -> 33A 0.23713 15A -> 31A -0.33372 15A -> 34A 0.48632 16A -> 35A 0.13230 10B -> 30B 0.28599 10B -> 32B 0.15733 10B -> 33B -0.23058 11B -> 32B -0.17869 12B -> 34B -0.13203 13B -> 30B -0.30354 14B -> 34B 0.11791 15B -> 35B -0.11371 Excited state symmetry could not be determined. Excited State 268: ?Spin -?Sym 30.2348 eV 41.01 nm f=0.0057 9A -> 31A 0.10272 10A -> 30A -0.20239 11A -> 31A 0.26699 11A -> 34A -0.12342 12A -> 34A -0.14193 14A -> 31A -0.22393 14A -> 34A 0.51155 15A -> 35A 0.18975 10B -> 31B -0.14962 11B -> 34B 0.19748 13B -> 31B -0.15463 13B -> 34B -0.22497 14B -> 30B 0.23253 14B -> 33B -0.36723 14B -> 35B -0.20168 15B -> 34B 0.20673 Excited state symmetry could not be determined. Excited State 269: ?Spin -?Sym 30.3065 eV 40.91 nm f=0.0021 8A -> 29A 0.12677 9A -> 30A -0.20113 11A -> 30A -0.12114 11A -> 33A -0.11138 14A -> 35A 0.14469 15A -> 34A -0.27929 16A -> 30A 0.11526 16A -> 35A 0.54814 9B -> 31B -0.16487 10B -> 30B 0.10394 13B -> 30B 0.17211 13B -> 32B -0.11778 14B -> 31B 0.11369 14B -> 34B -0.24206 15B -> 30B -0.12761 15B -> 35B -0.48013 Excited state symmetry could not be determined. Excited State 270: ?Spin -?Sym 30.3315 eV 40.88 nm f=0.0001 14A -> 31A 0.25670 14A -> 34A -0.14329 15A -> 33A 0.10823 16A -> 31A 0.10119 16A -> 34A -0.14466 10B -> 31B -0.33008 10B -> 34B 0.17237 11B -> 31B 0.14966 11B -> 34B 0.18361 13B -> 31B 0.65366 13B -> 34B 0.12000 14B -> 30B 0.20069 14B -> 32B 0.13625 14B -> 33B -0.33822 Excited state symmetry could not be determined. Excited State 271: ?Spin -?Sym 30.4265 eV 40.75 nm f=0.0001 10A -> 30A 0.15548 11A -> 31A 0.20579 11A -> 34A -0.10956 12A -> 34A 0.10313 14A -> 34A 0.57858 15A -> 35A -0.10224 9B -> 30B -0.11054 10B -> 31B -0.17351 11B -> 31B -0.22598 11B -> 34B -0.43396 11B -> 37B -0.10487 13B -> 31B 0.32713 14B -> 30B -0.14946 14B -> 32B -0.10919 14B -> 33B 0.23124 14B -> 35B 0.14650 Excited state symmetry could not be determined. Excited State 272: ?Spin -?Sym 30.4300 eV 40.74 nm f=0.0626 9A -> 30A 0.10044 14A -> 30A 0.15720 14A -> 32A -0.18401 14A -> 33A -0.16002 15A -> 34A 0.25286 16A -> 33A 0.15737 9B -> 31B 0.12794 9B -> 34B -0.13724 10B -> 30B -0.23805 10B -> 32B -0.11064 10B -> 33B 0.16869 13B -> 30B 0.40843 13B -> 32B 0.31595 13B -> 33B -0.10904 13B -> 35B -0.11970 14B -> 31B -0.10914 14B -> 34B 0.43327 15B -> 35B -0.32262 Excited state symmetry could not be determined. Excited State 273: ?Spin -?Sym 30.4697 eV 40.69 nm f=0.0301 10A -> 31A 0.10108 13A -> 34A -0.11084 14A -> 33A 0.17543 15A -> 31A 0.12199 15A -> 34A -0.14931 16A -> 35A 0.16801 12B -> 31B 0.36600 12B -> 34B 0.55898 12B -> 37B 0.13427 13B -> 30B -0.26306 14B -> 31B -0.30885 14B -> 34B 0.42127 Excited state symmetry could not be determined. Excited State 274: ?Spin -?Sym 30.6040 eV 40.51 nm f=0.0000 9A -> 31A -0.13505 10A -> 30A -0.18882 12A -> 34A -0.15588 14A -> 34A 0.30715 15A -> 32A 0.10061 16A -> 31A -0.10940 10B -> 31B 0.42430 10B -> 34B -0.24958 11B -> 31B 0.12291 11B -> 34B 0.17567 12B -> 30B -0.10503 12B -> 32B 0.28805 12B -> 36B -0.11504 13B -> 31B 0.35000 13B -> 34B 0.43173 Excited state symmetry could not be determined. Excited State 275: ?Spin -?Sym 30.6292 eV 40.48 nm f=0.0951 9A -> 33A 0.11729 10A -> 31A -0.21488 13A -> 34A 0.18759 14A -> 32A -0.12130 14A -> 33A 0.37832 15A -> 31A -0.13823 16A -> 30A 0.16439 16A -> 35A 0.31850 10B -> 30B -0.37630 10B -> 32B -0.14639 10B -> 33B 0.24348 11B -> 32B 0.23812 12B -> 31B -0.11642 12B -> 34B -0.16167 13B -> 30B -0.21114 13B -> 32B -0.11390 13B -> 33B -0.29488 13B -> 35B 0.14996 15B -> 33B 0.14264 15B -> 35B 0.10267 Excited state symmetry could not be determined. Excited State 276: ?Spin -?Sym 30.7002 eV 40.39 nm f=0.0006 9A -> 31A -0.15288 10A -> 30A 0.27801 10A -> 32A -0.12683 10A -> 33A 0.11627 12A -> 34A 0.12423 14A -> 34A 0.22197 15A -> 35A -0.42472 16A -> 34A 0.10790 9B -> 30B -0.26596 9B -> 32B -0.10762 9B -> 33B 0.18627 11B -> 31B 0.27474 11B -> 34B 0.46001 13B -> 31B -0.12005 13B -> 34B -0.10016 14B -> 35B 0.36942 Excited state symmetry could not be determined. Excited State 277: ?Spin -?Sym 30.7422 eV 40.33 nm f=0.0059 9A -> 30A 0.23442 9A -> 32A -0.10431 9A -> 33A 0.12412 10A -> 31A 0.42909 11A -> 30A 0.20984 12A -> 32A 0.10861 13A -> 31A -0.14579 13A -> 34A -0.27806 14A -> 30A 0.12633 14A -> 33A 0.21056 15A -> 31A 0.16434 15A -> 34A -0.13714 9B -> 31B -0.33505 11B -> 32B 0.10971 12B -> 31B -0.26093 12B -> 34B -0.21894 13B -> 32B -0.18719 14B -> 31B -0.14005 14B -> 34B 0.21723 15B -> 35B -0.19901 Excited state symmetry could not be determined. Excited State 278: ?Spin -?Sym 30.8333 eV 40.21 nm f=0.0023 9A -> 31A 0.40928 9A -> 34A -0.15499 10A -> 30A -0.30138 10A -> 32A 0.13469 10A -> 33A -0.12504 11A -> 31A 0.31812 11A -> 34A -0.11021 12A -> 34A -0.30457 13A -> 32A -0.17875 14A -> 31A 0.17632 14A -> 34A -0.14029 15A -> 30A -0.14944 15A -> 33A -0.13318 15A -> 35A -0.19727 16A -> 31A 0.14003 9B -> 30B -0.23826 9B -> 32B -0.10609 9B -> 33B 0.16150 10B -> 31B 0.13693 13B -> 34B 0.11249 14B -> 35B 0.33793 Excited state symmetry could not be determined. Excited State 279: ?Spin -?Sym 30.8454 eV 40.20 nm f=0.0179 9A -> 30A 0.17091 10A -> 31A -0.10073 11A -> 30A 0.13675 11A -> 32A -0.11354 14A -> 32A 0.19874 14A -> 33A 0.18774 16A -> 35A -0.21823 9B -> 31B 0.48361 11B -> 30B -0.10057 11B -> 32B 0.13162 12B -> 31B 0.17694 12B -> 34B 0.16331 13B -> 32B -0.35159 14B -> 31B 0.18172 14B -> 34B -0.14080 15B -> 35B -0.44085 Excited state symmetry could not be determined. Excited State 280: ?Spin -?Sym 30.8843 eV 40.14 nm f=0.0159 9A -> 30A 0.23656 9A -> 32A -0.13215 10A -> 31A 0.13781 10A -> 34A -0.12870 11A -> 30A 0.25457 11A -> 33A 0.11953 12A -> 32A 0.13409 13A -> 34A -0.18147 14A -> 30A 0.10183 14A -> 32A -0.25036 15A -> 34A -0.13557 16A -> 30A 0.12396 16A -> 35A 0.37371 9B -> 31B 0.41863 13B -> 32B 0.27651 13B -> 33B 0.25322 14B -> 34B -0.22260 15B -> 35B 0.23244 Excited state symmetry could not be determined. Excited State 281: ?Spin -?Sym 30.9244 eV 40.09 nm f=0.0046 10A -> 30A -0.12374 15A -> 35A 0.40210 9B -> 30B -0.36673 9B -> 32B -0.12733 9B -> 33B 0.24558 10B -> 31B -0.24031 11B -> 34B 0.10117 12B -> 30B -0.20751 12B -> 32B 0.51774 12B -> 36B -0.15943 13B -> 34B -0.24405 14B -> 30B -0.14794 14B -> 33B 0.23375 Excited state symmetry could not be determined. Excited State 282: ?Spin -?Sym 30.9438 eV 40.07 nm f=0.0167 10A -> 31A -0.16551 13A -> 34A 0.10809 14A -> 33A -0.14838 9B -> 31B -0.14244 9B -> 34B 0.11414 10B -> 30B 0.23868 10B -> 33B -0.13776 11B -> 30B -0.29192 11B -> 32B 0.71305 11B -> 36B -0.21354 13B -> 33B 0.33723 Excited state symmetry could not be determined. Excited State 283: ?Spin -?Sym 30.9711 eV 40.03 nm f=0.0031 10A -> 30A -0.10326 12A -> 34A -0.20537 15A -> 30A -0.12027 15A -> 35A -0.45478 9B -> 30B 0.26629 9B -> 32B 0.11031 9B -> 33B -0.17086 10B -> 31B -0.21500 10B -> 34B 0.11665 11B -> 31B -0.10473 11B -> 34B -0.19455 12B -> 30B -0.17303 12B -> 32B 0.52057 12B -> 36B -0.14865 13B -> 34B -0.24210 14B -> 30B 0.13286 14B -> 33B -0.18759 14B -> 35B 0.14321 Excited state symmetry could not be determined. Excited State 284: ?Spin -?Sym 31.1302 eV 39.83 nm f=0.0018 10A -> 31A 0.55138 10A -> 34A 0.18353 10A -> 37A 0.11341 13A -> 31A 0.29187 13A -> 34A 0.46395 13A -> 37A 0.10405 9B -> 34B -0.46903 11B -> 32B 0.10521 14B -> 34B -0.13237 Excited state symmetry could not be determined. Excited State 285: ?Spin -?Sym 31.1642 eV 39.78 nm f=0.0097 9A -> 31A 0.23401 10A -> 30A 0.47994 10A -> 32A -0.17515 10A -> 33A 0.18770 11A -> 31A 0.23192 12A -> 31A -0.14314 12A -> 34A -0.39774 15A -> 33A 0.10099 15A -> 35A -0.16034 12B -> 32B 0.18065 13B -> 34B 0.15828 14B -> 35B -0.47890 Excited state symmetry could not be determined. Excited State 286: ?Spin -?Sym 31.1722 eV 39.77 nm f=0.0141 10A -> 31A 0.26126 10A -> 34A -0.28237 11A -> 30A -0.22111 13A -> 31A 0.11288 14A -> 35A 0.38521 15A -> 34A -0.10769 16A -> 35A -0.16016 9B -> 31B 0.21700 9B -> 34B 0.42649 9B -> 37B 0.11107 10B -> 30B 0.10709 11B -> 30B -0.16011 11B -> 32B 0.10759 12B -> 34B -0.21610 13B -> 33B -0.36075 13B -> 35B -0.12140 Excited state symmetry could not be determined. Excited State 287: ?Spin -?Sym 31.2033 eV 39.73 nm f=0.0085 9A -> 30A -0.10557 10A -> 31A 0.21452 10A -> 34A -0.16150 13A -> 31A 0.23101 13A -> 34A 0.34917 14A -> 35A -0.33079 9B -> 34B 0.39927 10B -> 30B -0.19141 10B -> 32B -0.18367 10B -> 33B 0.12943 11B -> 32B -0.19511 12B -> 34B -0.12406 13B -> 30B -0.14345 13B -> 33B 0.37469 13B -> 35B 0.11944 14B -> 34B 0.11673 15B -> 30B -0.10278 15B -> 35B -0.20191 Excited state symmetry could not be determined. Excited State 288: ?Spin -?Sym 31.2554 eV 39.67 nm f=0.0242 10A -> 30A -0.28313 10A -> 32A 0.11792 10A -> 33A -0.11412 11A -> 31A 0.14322 12A -> 31A 0.20378 12A -> 34A 0.52394 12A -> 37A 0.10061 15A -> 30A -0.11053 15A -> 35A -0.44348 13B -> 34B 0.14709 14B -> 35B -0.49103 Excited state symmetry could not be determined. Excited State 289: ?Spin -?Sym 31.2702 eV 39.65 nm f=0.0043 11A -> 31A 0.16772 12A -> 34A 0.20569 15A -> 35A 0.21526 9B -> 30B 0.17521 9B -> 33B -0.12085 10B -> 31B -0.32406 12B -> 32B 0.21333 13B -> 31B -0.32548 13B -> 34B 0.60667 14B -> 35B 0.30499 15B -> 34B 0.11915 Excited state symmetry could not be determined. Excited State 290: ?Spin -?Sym 31.2868 eV 39.63 nm f=0.0323 9A -> 30A 0.25947 10A -> 34A 0.14810 14A -> 32A -0.14386 14A -> 35A 0.58905 16A -> 35A -0.20448 8B -> 30B 0.11408 10B -> 30B -0.22273 10B -> 33B 0.15785 11B -> 32B -0.16513 13B -> 30B -0.29931 13B -> 33B 0.33988 15B -> 33B 0.13558 15B -> 35B -0.19119 Excited state symmetry could not be determined. Excited State 291: ?Spin -?Sym 31.3796 eV 39.51 nm f=0.0067 9A -> 30A 0.35887 9A -> 32A -0.10738 9A -> 33A 0.16649 10A -> 31A -0.16886 10A -> 34A 0.13586 11A -> 30A 0.34977 11A -> 32A -0.11495 12A -> 30A -0.18164 12A -> 32A -0.31587 12A -> 33A -0.10306 12A -> 36A -0.11721 13A -> 31A 0.20114 13A -> 34A 0.25458 9B -> 31B -0.22068 9B -> 34B 0.22952 10B -> 30B 0.29011 10B -> 33B -0.14808 11B -> 32B -0.18633 12B -> 31B 0.11365 13B -> 33B -0.20186 Excited state symmetry could not be determined. Excited State 292: ?Spin -?Sym 31.3950 eV 39.49 nm f=0.0095 9A -> 31A 0.31827 9A -> 34A -0.17737 10A -> 30A 0.12997 10A -> 32A -0.10707 11A -> 31A 0.33502 12A -> 31A 0.12913 12A -> 34A 0.31025 13A -> 32A 0.29056 13A -> 36A 0.10113 15A -> 35A 0.12152 9B -> 30B 0.22436 9B -> 33B -0.14450 10B -> 31B 0.40672 12B -> 32B 0.14001 13B -> 31B 0.15809 13B -> 34B -0.31598 14B -> 35B 0.17720 Excited state symmetry could not be determined. Excited State 293: ?Spin -?Sym 31.4502 eV 39.42 nm f=0.0003 9A -> 34A -0.18734 10A -> 32A -0.17302 11A -> 31A -0.16730 11A -> 34A -0.25633 13A -> 32A -0.20950 9B -> 32B -0.28417 9B -> 36B 0.12027 10B -> 31B 0.26384 10B -> 34B 0.69932 10B -> 37B 0.13842 13B -> 34B 0.13859 Excited state symmetry could not be determined. Excited State 294: ?Spin -?Sym 31.4658 eV 39.40 nm f=0.0022 9A -> 30A -0.15022 10A -> 34A 0.49509 10A -> 37A 0.11288 11A -> 32A 0.27131 12A -> 30A -0.23192 13A -> 34A -0.37647 14A -> 32A -0.10200 14A -> 35A -0.15555 16A -> 32A 0.10244 16A -> 35A -0.18597 10B -> 32B -0.22887 11B -> 30B -0.27206 12B -> 34B -0.17227 13B -> 32B 0.10152 13B -> 35B 0.18532 15B -> 35B -0.17791 Excited state symmetry could not be determined. Excited State 295: ?Spin -?Sym 31.5845 eV 39.25 nm f=0.0039 9A -> 30A 0.13611 9A -> 32A 0.15013 10A -> 34A 0.27400 11A -> 30A -0.23357 11A -> 32A -0.33897 12A -> 32A 0.46289 12A -> 36A 0.12473 14A -> 32A 0.17187 14A -> 36A 0.14330 15A -> 34A 0.11502 16A -> 35A 0.14088 16A -> 36A -0.13197 9B -> 31B -0.10790 10B -> 30B 0.19392 10B -> 32B -0.31921 10B -> 36B 0.12520 11B -> 30B -0.18800 11B -> 32B -0.17643 11B -> 33B -0.17974 13B -> 35B -0.11697 15B -> 35B 0.10573 Excited state symmetry could not be determined. Excited State 296: ?Spin -?Sym 31.6237 eV 39.21 nm f=0.0023 10A -> 30A -0.17853 11A -> 31A -0.15258 11A -> 34A -0.19894 12A -> 34A -0.13839 13A -> 30A 0.24398 13A -> 32A 0.75703 13A -> 33A 0.15322 13A -> 36A 0.20452 9B -> 32B -0.14097 10B -> 31B -0.15071 10B -> 34B 0.17629 12B -> 32B -0.12688 Excited state symmetry could not be determined. Excited State 297: ?Spin -?Sym 31.6479 eV 39.18 nm f=0.0045 9A -> 30A -0.12763 9A -> 32A -0.18721 10A -> 31A -0.17081 11A -> 30A 0.15083 12A -> 30A 0.23310 12A -> 32A 0.53934 12A -> 33A 0.11719 12A -> 36A 0.14563 13A -> 34A 0.19055 14A -> 32A -0.15810 16A -> 35A -0.17307 9B -> 31B -0.13983 10B -> 30B 0.19507 10B -> 32B -0.11127 10B -> 33B -0.10142 11B -> 30B 0.24471 11B -> 33B 0.25174 13B -> 32B 0.15734 13B -> 35B 0.21474 15B -> 35B -0.15275 Excited state symmetry could not be determined. Excited State 298: ?Spin -?Sym 31.6751 eV 39.14 nm f=0.0002 12B -> 30B 0.52216 12B -> 32B 0.15195 12B -> 33B 0.82578 Excited state symmetry could not be determined. Excited State 299: ?Spin -?Sym 31.6916 eV 39.12 nm f=0.0047 9A -> 30A 0.10771 9A -> 32A 0.22555 10A -> 34A 0.33411 12A -> 30A -0.13877 13A -> 34A -0.13213 9B -> 34B 0.20032 10B -> 32B 0.17926 11B -> 30B 0.33750 11B -> 33B 0.66286 13B -> 35B -0.12037 Excited state symmetry could not be determined. Excited State 300: ?Spin -?Sym 31.7078 eV 39.10 nm f=0.0047 9A -> 32A 0.20039 9A -> 36A 0.12008 11A -> 30A 0.17170 11A -> 32A 0.28213 12A -> 32A 0.33589 9B -> 34B 0.23403 10B -> 32B 0.56461 10B -> 36B -0.18994 11B -> 30B -0.20489 11B -> 32B -0.13363 11B -> 33B -0.36405 13B -> 35B -0.10339 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -307.304726800 Copying the excited state density for this state as the 1-particle RhoCI density. Leave Link 914 at Sat May 10 07:37:44 2008, MaxMem= 1468006400 cpu: 208.0 (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 -- -19.80313 -10.89196 -5.09867 -3.64976 -3.58205 Alpha occ. eigenvalues -- -3.58073 -1.68154 -1.14243 -1.06624 -1.06164 Alpha occ. eigenvalues -- -1.05771 -1.03144 -1.03143 -0.98047 -0.96265 Alpha occ. eigenvalues -- -0.95053 Alpha virt. eigenvalues -- -0.63752 -0.58901 -0.56289 -0.43306 -0.41572 Alpha virt. eigenvalues -- -0.34048 -0.26395 -0.20313 -0.20198 -0.19171 Alpha virt. eigenvalues -- -0.14121 -0.11082 0.01443 0.17627 0.17952 Alpha virt. eigenvalues -- 0.18957 0.19879 0.20056 0.25194 0.32093 Alpha virt. eigenvalues -- 0.34562 0.42730 1.18455 2.11442 Beta occ. eigenvalues -- -19.80373 -10.88663 -5.05263 -3.56194 -3.55300 Beta occ. eigenvalues -- -3.55279 -1.68037 -1.09072 -1.04651 -1.04587 Beta occ. eigenvalues -- -1.00675 -1.00671 -0.99538 -0.96167 -0.94943 Beta virt. eigenvalues -- -0.82225 -0.62763 -0.58110 -0.55624 -0.42904 Beta virt. eigenvalues -- -0.41188 -0.33178 -0.26157 -0.20207 -0.20095 Beta virt. eigenvalues -- -0.18921 -0.13623 -0.10709 0.02673 0.18256 Beta virt. eigenvalues -- 0.18584 0.19295 0.20325 0.20494 0.25665 Beta virt. eigenvalues -- 0.32417 0.34620 0.45831 1.18544 2.11868 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.80313 -10.89196 -5.09867 -3.64976 -3.58205 1 1 Cu 1S 0.00017 0.00108 0.99980 -0.00323 0.00170 2 2S 0.00022 0.00168 0.00296 -0.00427 0.00047 3 3S -0.00011 0.00099 -0.00142 0.00036 0.00025 4 4PX -0.00001 0.00005 0.00091 0.29723 -0.53955 5 4PY 0.00001 -0.00009 -0.00107 -0.55536 0.57072 6 4PZ -0.00001 0.00010 -0.00031 0.77458 0.61641 7 5PX -0.00010 0.00081 -0.00106 0.00169 -0.00651 8 5PY 0.00009 -0.00139 0.00192 -0.00331 0.00673 9 5PZ 0.00015 0.00156 -0.00252 0.00508 0.00818 10 6PX -0.00009 -0.00007 0.00032 -0.00058 0.00229 11 6PY 0.00013 0.00012 -0.00057 0.00109 -0.00240 12 6PZ -0.00008 -0.00014 0.00076 -0.00156 -0.00270 13 7D 0 -0.00001 -0.00001 0.00523 -0.00010 -0.00031 14 7D+1 0.00001 0.00001 0.00503 0.00067 0.00041 15 7D-1 -0.00001 -0.00001 -0.00951 -0.00098 -0.00036 16 7D+2 0.00000 -0.00001 -0.00247 -0.00034 -0.00002 17 7D-2 -0.00001 -0.00001 -0.00382 -0.00069 0.00023 18 8D 0 0.00004 0.00013 -0.00083 -0.00058 0.00024 19 8D+1 -0.00008 0.00009 -0.00082 -0.00069 0.00014 20 8D-1 0.00011 -0.00018 0.00154 0.00124 -0.00024 21 8D+2 0.00004 -0.00004 0.00039 0.00032 0.00000 22 8D-2 0.00008 -0.00006 0.00059 0.00049 0.00014 23 2 C 1S 0.00009 0.99767 -0.00031 -0.00130 0.00012 24 2S -0.00008 0.01409 -0.00058 0.00168 -0.00016 25 3S 0.00231 -0.00664 0.00415 0.00429 -0.00222 26 4PX -0.00009 0.00135 -0.00030 -0.00178 -0.00045 27 4PY 0.00013 -0.00172 0.00056 0.00319 0.00043 28 4PZ -0.00005 0.00013 -0.00078 -0.00403 0.00066 29 5PX 0.00090 0.00036 -0.00117 -0.00071 0.00039 30 5PY -0.00117 -0.00081 0.00208 0.00166 -0.00060 31 5PZ 0.00018 0.00154 -0.00258 -0.00325 0.00031 32 3 O 1S 0.99888 -0.00022 -0.00001 0.00001 -0.00002 33 2S 0.00637 0.00032 -0.00007 0.00064 -0.00052 34 3S -0.00467 -0.00149 0.00064 -0.00036 0.00156 35 4PX -0.00122 0.00017 -0.00008 -0.00026 -0.00003 36 4PY 0.00160 -0.00023 0.00014 0.00039 0.00001 37 4PZ -0.00026 0.00009 -0.00016 -0.00028 0.00010 38 5PX 0.00103 0.00090 0.00016 0.00035 -0.00061 39 5PY -0.00134 -0.00107 -0.00046 -0.00104 0.00098 40 5PZ 0.00019 -0.00025 0.00114 0.00256 -0.00094 6 7 8 9 10 O O O O O EIGENVALUES -- -3.58073 -1.68154 -1.14243 -1.06624 -1.06164 1 1 Cu 1S -0.00004 -0.00595 0.01682 0.00062 0.00000 2 2S -0.00001 0.00539 -0.08846 -0.06417 0.00013 3 3S -0.00001 -0.01245 0.02695 0.02895 -0.00006 4 4PX 0.78569 -0.00178 0.01281 0.00839 -0.00200 5 4PY 0.60213 0.00259 -0.02265 -0.01380 -0.00155 6 4PZ 0.13022 -0.00149 0.02791 0.01386 -0.00040 7 5PX 0.00990 0.00526 -0.01409 -0.00949 0.00854 8 5PY 0.00761 -0.00638 0.02456 0.01166 0.00679 9 5PZ 0.00163 -0.00096 -0.02925 0.00115 0.00160 10 6PX -0.00334 -0.00083 0.00571 0.00560 -0.00251 11 6PY -0.00256 0.00196 -0.00973 -0.00784 -0.00198 12 6PZ -0.00055 -0.00388 0.01091 0.00345 -0.00048 13 7D 0 -0.00014 -0.00125 -0.23752 0.69085 0.17011 14 7D+1 -0.00043 0.00214 -0.28229 0.00803 0.56494 15 7D-1 -0.00037 -0.00290 0.51031 -0.24591 0.34518 16 7D+2 0.00025 -0.00120 0.13486 0.02012 0.52898 17 7D-2 0.00002 -0.00288 0.21196 0.21312 -0.22209 18 8D 0 0.00003 0.00558 -0.05939 0.17349 0.04377 19 8D+1 0.00014 0.00685 -0.07416 -0.00345 0.14549 20 8D-1 0.00006 -0.01248 0.13308 -0.05310 0.08856 21 8D+2 0.00030 -0.00345 0.03559 0.00818 0.13781 22 8D-2 -0.00010 -0.00587 0.05684 0.06046 -0.05753 23 2 C 1S 0.00000 -0.11844 0.11842 0.08307 -0.00020 24 2S 0.00000 0.25683 -0.28034 -0.21229 0.00051 25 3S 0.00005 0.07281 -0.19656 -0.17633 0.00041 26 4PX 0.00043 0.14839 0.08456 -0.03052 0.06864 27 4PY 0.00033 -0.19244 -0.13760 0.02192 0.05462 28 4PZ 0.00006 0.02596 0.13372 0.07035 0.01282 29 5PX -0.00071 -0.02846 0.01415 0.01720 0.00705 30 5PY -0.00054 0.03812 -0.02393 -0.02892 0.00573 31 5PZ -0.00014 -0.01013 0.02622 0.03118 0.00127 32 3 O 1S 0.00000 -0.20935 -0.06085 -0.07454 0.00016 33 2S 0.00001 0.47589 0.14588 0.17446 -0.00038 34 3S -0.00004 0.28560 0.13647 0.22299 -0.00048 35 4PX 0.00000 -0.14537 0.04785 0.13054 0.04659 36 4PY 0.00000 0.19083 -0.07422 -0.18212 0.03777 37 4PZ 0.00000 -0.03531 0.06016 0.07778 0.00871 38 5PX -0.00003 0.01043 0.01469 0.01739 0.01181 39 5PY -0.00006 -0.01329 -0.01841 -0.02363 0.00950 40 5PZ 0.00001 0.00084 -0.00017 0.00772 0.00223 11 12 13 14 15 O O O O O EIGENVALUES -- -1.05771 -1.03144 -1.03143 -0.98047 -0.96265 1 1 Cu 1S -0.00260 0.00012 0.00000 -0.00014 0.00000 2 2S 0.06194 -0.00086 0.00008 -0.16031 0.00000 3 3S -0.03127 -0.00020 0.00000 0.01373 0.00000 4 4PX -0.00600 0.00061 -0.00093 0.01798 -0.00761 5 4PY 0.01104 -0.00080 -0.00063 -0.03014 -0.00606 6 4PZ -0.01490 -0.00054 -0.00012 0.03221 -0.00142 7 5PX 0.00048 -0.00163 0.00253 -0.01651 0.01507 8 5PY -0.00212 0.00209 0.00172 0.02782 0.01200 9 5PZ 0.00632 0.00169 0.00029 -0.03014 0.00282 10 6PX -0.00306 0.00038 -0.00065 0.00093 -0.00307 11 6PY 0.00531 -0.00048 -0.00044 -0.00137 -0.00244 12 6PZ -0.00623 -0.00047 -0.00007 0.00090 -0.00057 13 7D 0 0.35595 -0.31501 -0.11738 0.02130 -0.02437 14 7D+1 -0.29098 0.38136 -0.40891 0.12517 -0.08337 15 7D-1 0.31781 -0.26296 -0.40377 -0.20316 -0.04640 16 7D+2 0.15481 0.15544 0.67473 -0.06872 -0.10096 17 7D-2 0.39773 0.69197 -0.13307 -0.14376 0.03762 18 8D 0 0.09676 -0.08073 -0.03046 0.00581 -0.00522 19 8D+1 -0.06792 0.09935 -0.10568 0.03117 -0.01777 20 8D-1 0.06976 -0.06867 -0.10474 -0.05048 -0.01009 21 8D+2 0.03682 0.04081 0.17695 -0.01680 -0.02049 22 8D-2 0.09819 0.18121 -0.03517 -0.03448 0.00780 23 2 C 1S -0.10372 -0.00152 0.00008 0.02840 0.00000 24 2S 0.27000 0.00431 -0.00023 -0.02261 0.00000 25 3S 0.20773 0.00353 -0.00022 -0.16076 0.00000 26 4PX -0.00307 -0.00050 0.00775 0.14299 0.35513 27 4PY -0.00680 -0.00049 0.00600 -0.26843 0.28282 28 4PZ 0.04459 0.01090 0.00055 0.37835 0.06644 29 5PX -0.02672 0.00012 -0.00013 -0.00276 0.04453 30 5PY 0.03913 -0.00012 -0.00005 -0.01279 0.03547 31 5PZ -0.02380 -0.00018 -0.00001 0.06920 0.00833 32 3 O 1S 0.08354 0.00100 -0.00002 0.04595 0.00000 33 2S -0.19371 -0.00163 -0.00002 -0.09930 0.00000 34 3S -0.24826 -0.00520 0.00022 -0.18168 0.00001 35 4PX -0.17915 -0.00470 0.00807 -0.29271 0.48471 36 4PY 0.22383 0.00477 0.00608 0.28528 0.38599 37 4PZ 0.00428 0.01113 0.00051 0.35034 0.09068 38 5PX -0.02805 -0.00094 0.00359 -0.05616 0.14998 39 5PY 0.03131 0.00069 0.00279 0.04753 0.11943 40 5PZ 0.01652 0.00491 0.00024 0.09787 0.02806 16 17 18 19 20 O V V V V EIGENVALUES -- -0.95053 -0.63752 -0.58901 -0.56289 -0.43306 1 1 Cu 1S 0.00775 0.07848 0.00000 0.06147 -0.00105 2 2S 0.11187 0.59124 0.00001 0.37369 0.01881 3 3S -0.00216 0.11598 0.00000 0.21055 -0.12397 4 4PX -0.00271 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-0.00814 0.01001 28 4PZ 0.00316 -0.04590 0.00857 0.00608 -0.01031 29 5PX -0.00087 -0.00649 0.00209 -0.00078 -0.00116 30 5PY 0.00153 0.01174 -0.00342 -0.00105 0.00030 31 5PZ -0.00188 -0.01528 0.00340 0.00065 -0.00141 32 3 O 1S -0.00015 0.00336 -0.00321 -0.00061 0.00110 33 2S 0.00069 -0.01022 0.00761 0.00216 -0.00366 34 3S 0.00331 0.00719 0.01149 -0.00009 -0.00012 35 4PX 0.00301 0.03446 0.00823 -0.00637 0.00169 36 4PY -0.00493 -0.04068 -0.01219 -0.00126 -0.00637 37 4PZ 0.00489 -0.01101 0.00791 0.00558 -0.00886 38 5PX 0.00041 0.00459 0.00088 -0.00128 -0.00067 39 5PY -0.00106 -0.00647 -0.00127 -0.00146 -0.00033 40 5PZ 0.00233 0.00300 0.00068 0.00235 -0.00351 6 7 8 9 10 6 4PZ 0.99974 7 5PX -0.00245 0.00105 8 5PY 0.00453 -0.00067 0.00194 9 5PZ 0.00615 0.00081 -0.00184 0.00420 10 6PX 0.00074 -0.00028 0.00015 0.00000 0.00013 11 6PY -0.00137 0.00020 -0.00044 0.00012 -0.00012 12 6PZ -0.00233 -0.00021 0.00039 -0.00067 0.00008 13 7D 0 0.00158 -0.00175 0.00318 0.00241 0.00045 14 7D+1 0.00191 0.00370 0.00046 0.00216 -0.00146 15 7D-1 -0.00370 0.00006 0.00312 -0.00264 0.00023 16 7D+2 -0.00115 0.00355 0.00511 0.00055 -0.00101 17 7D-2 -0.00172 -0.00518 0.00324 0.00048 0.00173 18 8D 0 -0.00026 -0.00043 0.00067 0.00129 0.00014 19 8D+1 -0.00056 0.00112 -0.00007 0.00100 -0.00043 20 8D-1 0.00094 -0.00014 0.00125 -0.00155 0.00011 21 8D+2 0.00025 0.00095 0.00153 -0.00002 -0.00026 22 8D-2 0.00041 -0.00153 0.00105 -0.00004 0.00052 23 2 C 1S 0.00783 -0.00263 0.00477 -0.00625 0.00124 24 2S -0.01799 0.00749 -0.01329 0.01651 -0.00327 25 3S -0.01874 0.00714 -0.01369 0.02014 -0.00218 26 4PX 0.01139 0.00422 0.01184 -0.01976 -0.00220 27 4PY -0.01698 0.00912 -0.00803 0.02780 -0.00041 28 4PZ 0.00718 -0.00819 0.01327 -0.00275 0.00221 29 5PX 0.00112 0.00030 0.00149 -0.00149 0.00002 30 5PY -0.00200 0.00155 -0.00137 0.00268 -0.00046 31 5PZ 0.00105 -0.00178 0.00304 -0.00223 0.00051 32 3 O 1S -0.00138 -0.00027 0.00043 -0.00039 -0.00104 33 2S 0.00403 0.00018 -0.00031 0.00040 0.00220 34 3S 0.00098 -0.00008 -0.00171 0.00769 0.00309 35 4PX -0.00696 0.00953 0.00114 0.01313 0.00026 36 4PY 0.00689 0.00596 0.00922 -0.01622 -0.00439 37 4PZ 0.00156 -0.00739 0.00955 0.01172 0.00297 38 5PX -0.00101 0.00298 0.00089 0.00140 -0.00030 39 5PY 0.00071 0.00161 0.00240 -0.00200 -0.00082 40 5PZ 0.00038 -0.00164 0.00182 0.00500 0.00069 11 12 13 14 15 11 6PY 0.00023 12 6PZ -0.00014 0.00023 13 7D 0 -0.00074 -0.00157 0.82241 14 7D+1 0.00020 -0.00132 0.00257 0.82012 15 7D-1 -0.00174 0.00207 -0.00544 -0.00368 0.82589 16 7D+2 -0.00176 0.00016 -0.00137 -0.00124 0.00182 17 7D-2 -0.00124 0.00036 -0.00190 -0.00121 0.00216 18 8D 0 -0.00020 -0.00054 0.20796 -0.00170 0.00348 19 8D+1 0.00012 -0.00048 -0.00169 0.20944 0.00245 20 8D-1 -0.00057 0.00079 0.00338 0.00254 0.20574 21 8D+2 -0.00052 0.00010 0.00030 -0.00003 -0.00242 22 8D-2 -0.00042 0.00019 0.00054 0.00213 -0.00199 23 2 C 1S -0.00224 0.00291 0.00229 0.00225 -0.00418 24 2S 0.00580 -0.00721 -0.00444 -0.00611 0.01072 25 3S 0.00402 -0.00542 -0.03032 -0.03096 0.05786 26 4PX -0.00029 0.00171 0.00300 0.01109 -0.00343 27 4PY -0.00096 -0.00270 -0.00046 0.00081 0.01007 28 4PZ -0.00334 0.00028 0.00308 -0.00601 0.01054 29 5PX -0.00048 0.00059 0.00248 0.00475 -0.00682 30 5PY 0.00055 -0.00093 -0.00432 -0.00709 0.01282 31 5PZ -0.00083 0.00056 0.00635 0.00783 -0.01434 32 3 O 1S 0.00142 -0.00049 -0.00179 -0.00077 0.00172 33 2S -0.00302 0.00111 0.00556 0.00201 -0.00460 34 3S -0.00428 0.00166 0.00806 0.00526 -0.01127 35 4PX -0.00405 0.00152 -0.00915 -0.02026 -0.00289 36 4PY 0.00335 -0.00222 0.00673 -0.01216 -0.01307 37 4PZ -0.00405 -0.00135 -0.02405 0.01008 -0.01511 38 5PX -0.00071 0.00023 -0.00405 -0.01041 0.00133 39 5PY 0.00027 -0.00027 0.00315 -0.00243 -0.01012 40 5PZ -0.00086 -0.00088 -0.01089 0.00253 -0.00304 16 17 18 19 20 16 7D+2 0.81679 17 7D-2 0.00061 0.81725 18 8D 0 0.00047 0.00087 0.05288 19 8D+1 0.00014 0.00192 -0.00084 0.05367 20 8D-1 -0.00224 -0.00197 0.00173 0.00120 0.05183 21 8D+2 0.21252 -0.00032 0.00021 0.00005 -0.00117 22 8D-2 -0.00039 0.21230 0.00041 0.00102 -0.00098 23 2 C 1S -0.00104 -0.00148 -0.00159 -0.00190 0.00343 24 2S 0.00286 0.00448 0.00415 0.00446 -0.00818 25 3S 0.01515 0.02376 -0.00333 -0.00342 0.00648 26 4PX 0.00350 -0.00609 -0.00194 0.00299 0.00245 27 4PY 0.00637 0.00094 0.00307 0.00245 0.00040 28 4PZ 0.00456 0.00684 0.00499 -0.00007 -0.00013 29 5PX -0.00270 -0.00259 -0.00003 0.00074 -0.00046 30 5PY 0.00270 0.00528 -0.00017 -0.00079 0.00169 31 5PZ -0.00434 -0.00767 0.00162 0.00164 -0.00301 32 3 O 1S 0.00027 0.00000 -0.00148 -0.00079 0.00172 33 2S -0.00047 0.00112 0.00368 0.00154 -0.00356 34 3S -0.00296 -0.00498 0.00409 0.00129 -0.00350 35 4PX -0.01705 0.00983 -0.00264 -0.00535 0.00330 36 4PY -0.01508 0.00840 0.00149 0.00017 -0.00535 37 4PZ -0.01205 -0.02365 0.00086 0.00525 -0.00917 38 5PX -0.00481 0.00567 -0.00108 -0.00234 0.00098 39 5PY -0.00669 0.00016 0.00060 -0.00018 -0.00229 40 5PZ -0.00342 -0.00640 -0.00031 0.00184 -0.00308 21 22 23 24 25 21 8D+2 0.05537 22 8D-2 -0.00018 0.05525 23 2 C 1S 0.00091 0.00141 1.04592 24 2S -0.00211 -0.00317 -0.10435 0.28112 25 3S 0.00178 0.00304 -0.09067 0.19477 0.17606 26 4PX 0.00334 -0.00262 0.01416 -0.02206 -0.07610 27 4PY 0.00290 -0.00019 -0.01985 0.02971 0.10573 28 4PZ 0.00141 0.00298 0.00880 -0.00854 -0.04331 29 5PX -0.00015 -0.00038 0.01110 -0.02538 -0.01742 30 5PY 0.00048 0.00068 -0.01674 0.03717 0.02772 31 5PZ -0.00083 -0.00144 0.01193 -0.02257 -0.02486 32 3 O 1S 0.00036 0.00037 0.00601 -0.00387 0.01623 33 2S -0.00063 -0.00029 -0.01121 0.00307 -0.03724 34 3S -0.00068 -0.00063 0.00957 -0.05337 -0.03853 35 4PX -0.00071 0.00317 0.03733 -0.10586 -0.01399 36 4PY -0.00271 -0.00093 -0.04589 0.12893 0.01639 37 4PZ -0.00307 -0.00464 -0.00418 0.01703 0.00498 38 5PX -0.00031 0.00122 0.00434 -0.01180 -0.00250 39 5PY -0.00106 -0.00031 -0.00334 0.00951 -0.00050 40 5PZ -0.00105 -0.00148 -0.00900 0.02259 0.01547 26 27 28 29 30 26 4PX 0.26630 27 4PY -0.06429 0.30555 28 4PZ 0.01805 -0.02699 0.23686 29 5PX 0.01964 0.01022 -0.00305 0.00468 30 5PY 0.00751 0.01730 0.00204 -0.00200 0.00662 31 5PZ 0.00849 -0.01246 0.03486 0.00166 -0.00303 32 3 O 1S -0.01806 0.02411 -0.00608 0.00317 -0.00377 33 2S 0.04474 -0.05960 0.01457 -0.00466 0.00511 34 3S -0.02574 0.03169 0.00267 0.00072 -0.00170 35 4PX 0.08132 0.27663 -0.04712 0.03191 0.00669 36 4PY 0.28057 -0.07433 0.06302 0.00728 0.02640 37 4PZ -0.06389 0.08408 0.27640 -0.00603 0.00758 38 5PX 0.04924 0.05383 -0.00965 0.00795 0.00447 39 5PY 0.05705 0.01532 0.01427 0.00498 0.00457 40 5PZ -0.02334 0.03146 0.08114 -0.00336 0.00470 31 32 33 34 35 31 5PZ 0.00743 32 3 O 1S -0.00092 1.06103 33 2S 0.00316 -0.13808 0.32999 34 3S 0.00338 -0.12388 0.27164 0.27133 35 4PX -0.00351 -0.01540 0.03143 0.10934 0.40696 36 4PY 0.00442 0.01987 -0.04009 -0.14473 -0.01675 37 4PZ 0.03657 -0.00225 0.00266 0.03164 0.01232 38 5PX -0.00117 -0.00817 0.02097 0.02556 0.09589 39 5PY 0.00196 0.01027 -0.02622 -0.03363 0.03309 40 5PZ 0.00922 -0.00004 -0.00047 0.00655 0.00037 36 37 38 39 40 36 4PY 0.42012 37 4PZ -0.01345 0.38732 38 5PX 0.03450 -0.00563 0.02722 39 5PY 0.07886 0.00811 0.01376 0.01988 40 5PZ 0.00057 0.11790 -0.00205 0.00274 0.03707 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00205 2 2S 0.00459 0.03718 3 3S -0.00113 -0.00681 0.00261 4 4PX -0.00098 -0.00548 0.00083 0.99715 5 4PY 0.00168 0.00970 -0.00155 -0.00052 0.99778 6 4PZ -0.00193 -0.01201 0.00214 0.00065 -0.00116 7 5PX -0.00076 0.00367 -0.00093 0.01159 0.00173 8 5PY 0.00124 -0.00703 0.00146 0.00177 0.00964 9 5PZ -0.00121 0.01031 -0.00126 -0.00198 0.00345 10 6PX 0.00033 -0.00087 0.00045 -0.00402 -0.00050 11 6PY -0.00055 0.00166 -0.00072 -0.00051 -0.00340 12 6PZ 0.00059 -0.00238 0.00068 0.00065 -0.00115 13 7D 0 0.00013 0.03294 -0.00466 -0.00297 0.00549 14 7D+1 0.00115 0.03150 -0.00402 -0.00358 0.00533 15 7D-1 -0.00190 -0.05926 0.00768 0.00549 -0.01081 16 7D+2 -0.00068 -0.01489 0.00184 0.00082 -0.00327 17 7D-2 -0.00150 -0.02180 0.00248 0.00263 -0.00393 18 8D 0 -0.00027 0.01151 -0.00164 -0.00100 0.00190 19 8D+1 -0.00010 0.01137 -0.00172 -0.00116 0.00215 20 8D-1 0.00022 -0.02124 0.00317 0.00216 -0.00389 21 8D+2 0.00003 -0.00537 0.00081 0.00049 -0.00109 22 8D-2 -0.00005 -0.00795 0.00121 0.00093 -0.00159 23 2 C 1S 0.00301 -0.02457 0.01076 0.00259 -0.00461 24 2S -0.00594 0.05576 -0.02335 -0.00621 0.01109 25 3S -0.00114 0.05733 -0.01681 -0.00348 0.00715 26 4PX -0.00260 -0.03848 -0.00018 -0.00041 -0.00557 27 4PY 0.00249 0.05778 -0.00169 -0.00538 0.00549 28 4PZ 0.00331 -0.04025 0.00817 0.00543 -0.00924 29 5PX -0.00058 -0.00411 0.00177 -0.00107 -0.00049 30 5PY 0.00100 0.00756 -0.00287 -0.00038 -0.00087 31 5PZ -0.00116 -0.01018 0.00275 -0.00028 0.00028 32 3 O 1S -0.00018 0.00397 -0.00319 -0.00068 0.00121 33 2S 0.00068 -0.01079 0.00751 0.00225 -0.00378 34 3S 0.00400 0.00104 0.01186 0.00059 -0.00140 35 4PX 0.00305 0.01910 0.00942 -0.00496 -0.00047 36 4PY -0.00525 -0.02216 -0.01362 -0.00267 -0.00337 37 4PZ 0.00600 -0.00777 0.00761 0.00556 -0.00886 38 5PX 0.00020 0.00191 0.00115 -0.00098 -0.00109 39 5PY -0.00088 -0.00317 -0.00160 -0.00185 0.00045 40 5PZ 0.00266 0.00327 0.00066 0.00278 -0.00430 6 7 8 9 10 6 4PZ 0.99833 7 5PX -0.00183 0.00096 8 5PY 0.00326 -0.00064 0.00179 9 5PZ 0.00850 0.00074 -0.00165 0.00365 10 6PX 0.00062 -0.00028 0.00018 -0.00006 0.00012 11 6PY -0.00111 0.00022 -0.00047 0.00020 -0.00013 12 6PZ -0.00290 -0.00024 0.00043 -0.00069 0.00009 13 7D 0 -0.00869 0.00048 -0.00189 0.01154 0.00050 14 7D+1 -0.00778 0.00538 -0.00408 0.01082 -0.00142 15 7D-1 0.01453 -0.00372 0.01142 -0.01899 0.00016 16 7D+2 0.00339 0.00258 0.00712 -0.00353 -0.00106 17 7D-2 0.00479 -0.00638 0.00623 -0.00534 0.00173 18 8D 0 -0.00265 0.00028 -0.00093 0.00414 0.00013 19 8D+1 -0.00286 0.00171 -0.00158 0.00384 -0.00044 20 8D-1 0.00523 -0.00140 0.00400 -0.00684 0.00014 21 8D+2 0.00131 0.00064 0.00222 -0.00135 -0.00026 22 8D-2 0.00194 -0.00197 0.00207 -0.00198 0.00054 23 2 C 1S 0.00581 -0.00246 0.00416 -0.00458 0.00135 24 2S -0.01399 0.00703 -0.01172 0.01230 -0.00350 25 3S -0.01179 0.00624 -0.01119 0.01427 -0.00250 26 4PX 0.00624 0.00414 0.00906 -0.01481 -0.00172 27 4PY -0.01026 0.00732 -0.00563 0.02137 -0.00041 28 4PZ 0.00664 -0.00742 0.01209 -0.00322 0.00206 29 5PX 0.00021 0.00021 0.00126 -0.00107 0.00009 30 5PY -0.00033 0.00137 -0.00117 0.00196 -0.00048 31 5PZ -0.00113 -0.00154 0.00255 -0.00165 0.00052 32 3 O 1S -0.00151 -0.00017 0.00027 -0.00025 -0.00107 33 2S 0.00408 -0.00003 -0.00001 0.00024 0.00228 34 3S 0.00285 -0.00055 -0.00077 0.00623 0.00314 35 4PX -0.00380 0.00811 0.00255 0.00974 0.00046 36 4PY 0.00289 0.00644 0.00675 -0.01224 -0.00405 37 4PZ 0.00194 -0.00681 0.00854 0.01198 0.00275 38 5PX -0.00045 0.00267 0.00109 0.00088 -0.00022 39 5PY -0.00026 0.00164 0.00199 -0.00144 -0.00073 40 5PZ 0.00154 -0.00145 0.00148 0.00514 0.00060 11 12 13 14 15 11 6PY 0.00024 12 6PZ -0.00016 0.00024 13 7D 0 -0.00061 -0.00237 0.70430 14 7D+1 0.00032 -0.00206 -0.10412 0.71365 15 7D-1 -0.00196 0.00347 0.19504 0.18615 0.46371 16 7D+2 -0.00185 0.00049 0.04852 0.04593 -0.08724 17 7D-2 -0.00135 0.00085 0.06986 0.06704 -0.12584 18 8D 0 -0.00011 -0.00086 0.18847 -0.02430 0.04590 19 8D+1 0.00022 -0.00081 -0.02481 0.19170 0.04381 20 8D-1 -0.00075 0.00139 0.04662 0.04377 0.13270 21 8D+2 -0.00058 0.00025 0.01115 0.01033 -0.02190 22 8D-2 -0.00049 0.00040 0.01638 0.01731 -0.03043 23 2 C 1S -0.00235 0.00281 -0.01975 -0.01818 0.03436 24 2S 0.00600 -0.00684 0.04094 0.03581 -0.06841 25 3S 0.00436 -0.00517 0.04829 0.04269 -0.08077 26 4PX -0.00025 0.00136 -0.04785 -0.03483 0.08632 27 4PY -0.00062 -0.00226 0.06766 0.06494 -0.10841 28 4PZ -0.00315 0.00071 -0.01188 -0.02253 0.04135 29 5PX -0.00050 0.00057 -0.00508 -0.00147 0.00628 30 5PY 0.00063 -0.00091 0.00881 0.00506 -0.00923 31 5PZ -0.00084 0.00061 -0.00782 -0.00623 0.01207 32 3 O 1S 0.00146 -0.00050 -0.00253 -0.00148 0.00305 33 2S -0.00313 0.00113 0.00474 0.00138 -0.00334 34 3S -0.00435 0.00174 0.02145 0.01742 -0.03433 35 4PX -0.00380 0.00166 0.02372 0.01069 -0.06066 36 4PY 0.00338 -0.00230 -0.03787 -0.05381 0.06577 37 4PZ -0.00367 -0.00134 -0.00933 0.02352 -0.04056 38 5PX -0.00065 0.00026 0.00156 -0.00516 -0.00871 39 5PY 0.00029 -0.00026 -0.00638 -0.01147 0.00671 40 5PZ -0.00069 -0.00094 -0.00051 0.01226 -0.02139 16 17 18 19 20 16 7D+2 0.78914 17 7D-2 -0.03126 0.76589 18 8D 0 0.01102 0.01606 0.05087 19 8D+1 0.01045 0.01680 -0.00534 0.05185 20 8D-1 -0.02156 -0.02976 0.01013 0.00949 0.03899 21 8D+2 0.21198 -0.00731 0.00231 0.00214 -0.00509 22 8D-2 -0.00748 0.20640 0.00350 0.00411 -0.00672 23 2 C 1S 0.00850 0.01210 -0.00785 -0.00802 0.01486 24 2S -0.01671 -0.02330 0.01679 0.01683 -0.03129 25 3S -0.01926 -0.02540 0.01755 0.01702 -0.03167 26 4PX 0.02695 0.02452 -0.01661 -0.01123 0.02918 27 4PY -0.02199 -0.04158 0.02279 0.02171 -0.03549 28 4PZ 0.01287 0.01932 -0.00042 -0.00554 0.01006 29 5PX 0.00095 0.00147 -0.00200 -0.00098 0.00303 30 5PY -0.00235 -0.00256 0.00325 0.00246 -0.00425 31 5PZ 0.00243 0.00212 -0.00218 -0.00216 0.00409 32 3 O 1S 0.00061 0.00048 -0.00185 -0.00111 0.00233 33 2S -0.00017 0.00155 0.00380 0.00158 -0.00367 34 3S -0.00865 -0.01306 0.00871 0.00561 -0.01166 35 4PX -0.03147 -0.01075 0.00675 0.00346 -0.01412 36 4PY 0.00444 0.03638 -0.01169 -0.01294 0.01841 37 4PZ -0.01842 -0.03291 0.00580 0.01059 -0.01914 38 5PX -0.00740 0.00217 0.00033 -0.00111 -0.00172 39 5PY -0.00259 0.00618 -0.00203 -0.00283 0.00236 40 5PZ -0.00801 -0.01297 0.00293 0.00519 -0.00934 21 22 23 24 25 21 8D+2 0.05704 22 8D-2 -0.00163 0.05578 23 2 C 1S 0.00378 0.00560 1.04053 24 2S -0.00792 -0.01165 -0.09127 0.24882 25 3S -0.00781 -0.01092 -0.07391 0.15673 0.12195 26 4PX 0.01014 0.00710 -0.00012 0.01170 -0.03207 27 4PY -0.00604 -0.01337 -0.00192 -0.01260 0.04954 28 4PZ 0.00402 0.00682 0.00882 -0.00890 -0.03947 29 5PX 0.00079 0.00078 0.00966 -0.02203 -0.01280 30 5PY -0.00094 -0.00147 -0.01446 0.03192 0.02007 31 5PZ 0.00098 0.00119 0.00989 -0.01812 -0.01704 32 3 O 1S 0.00051 0.00058 0.00577 -0.00322 0.01788 33 2S -0.00064 -0.00027 -0.01106 0.00251 -0.03949 34 3S -0.00271 -0.00357 0.01327 -0.06245 -0.05252 35 4PX -0.00541 -0.00294 0.04486 -0.12226 -0.04030 36 4PY 0.00300 0.00798 -0.05570 0.15068 0.05092 37 4PZ -0.00571 -0.00856 -0.00273 0.01209 -0.00128 38 5PX -0.00110 0.00035 0.00559 -0.01440 -0.00663 39 5PY 0.00002 0.00146 -0.00509 0.01333 0.00554 40 5PZ -0.00266 -0.00382 -0.00824 0.02020 0.01188 26 27 28 29 30 26 4PX 0.21804 27 4PY -0.03119 0.24243 28 4PZ 0.01885 -0.02783 0.21441 29 5PX 0.01378 0.01322 -0.00283 0.00393 30 5PY 0.01172 0.00858 0.00209 -0.00158 0.00532 31 5PZ 0.00357 -0.00595 0.03003 0.00108 -0.00196 32 3 O 1S -0.01760 0.02352 -0.00602 0.00312 -0.00367 33 2S 0.04223 -0.05641 0.01441 -0.00464 0.00505 34 3S -0.01946 0.02392 0.00219 0.00165 -0.00319 35 4PX 0.09483 0.24927 -0.04482 0.03268 0.00226 36 4PY 0.25239 -0.04621 0.06058 0.00363 0.03000 37 4PZ -0.05813 0.07729 0.26665 -0.00563 0.00716 38 5PX 0.05054 0.05016 -0.00904 0.00799 0.00359 39 5PY 0.05286 0.01920 0.01369 0.00421 0.00523 40 5PZ -0.02054 0.02813 0.07884 -0.00312 0.00436 31 32 33 34 35 31 5PZ 0.00544 32 3 O 1S -0.00106 1.06121 33 2S 0.00329 -0.13854 0.33109 34 3S 0.00473 -0.12508 0.27484 0.27424 35 4PX 0.00023 -0.01489 0.03125 0.10441 0.40720 36 4PY -0.00021 0.01920 -0.03982 -0.13837 0.01072 37 4PZ 0.03417 -0.00215 0.00247 0.03090 0.00677 38 5PX -0.00044 -0.00784 0.02035 0.02461 0.09921 39 5PY 0.00100 0.00983 -0.02538 -0.03230 0.03941 40 5PZ 0.00886 0.00010 -0.00078 0.00596 -0.00225 36 37 38 39 40 36 4PY 0.40546 37 4PZ -0.00821 0.41574 38 5PX 0.04053 -0.00702 0.02873 39 5PY 0.07853 0.00914 0.01562 0.02027 40 5PZ 0.00315 0.12878 -0.00273 0.00330 0.04117 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00206 2 2S -0.00167 0.09124 3 3S -0.00039 -0.01134 0.00551 4 4PX 0.00000 0.00000 0.00000 1.99458 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99635 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00306 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00245 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00024 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00020 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 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00197 0.00090 0.00000 0.00000 24 2S -0.00009 0.02720 -0.01161 -0.00006 -0.00020 25 3S 0.00000 0.05447 -0.01755 -0.00018 -0.00064 26 4PX 0.00006 0.00624 -0.00007 0.00000 -0.00017 27 4PY 0.00010 0.01597 -0.00037 -0.00015 -0.00020 28 4PZ -0.00018 0.01148 -0.00114 -0.00016 -0.00047 29 5PX 0.00011 0.00165 -0.00046 -0.00005 -0.00004 30 5PY 0.00034 0.00525 -0.00132 -0.00004 0.00000 31 5PZ 0.00049 0.00835 -0.00156 -0.00001 -0.00006 32 3 O 1S 0.00000 0.00002 -0.00008 0.00000 0.00000 33 2S 0.00000 -0.00046 0.00117 0.00000 0.00000 34 3S 0.00000 0.00058 0.00415 0.00000 0.00000 35 4PX 0.00000 -0.00065 -0.00027 0.00000 0.00000 36 4PY 0.00000 -0.00115 -0.00061 0.00000 0.00000 37 4PZ 0.00000 0.00026 -0.00027 0.00000 0.00000 38 5PX 0.00000 -0.00051 -0.00017 0.00000 -0.00001 39 5PY -0.00001 -0.00114 -0.00036 -0.00001 0.00000 40 5PZ -0.00002 -0.00055 -0.00012 -0.00002 -0.00004 6 7 8 9 10 6 4PZ 1.99807 7 5PX 0.00000 0.00201 8 5PY 0.00000 0.00000 0.00373 9 5PZ 0.00198 0.00000 0.00000 0.00784 10 6PX 0.00000 -0.00035 0.00000 0.00000 0.00025 11 6PY 0.00000 0.00000 -0.00057 0.00000 0.00000 12 6PZ -0.00016 0.00000 0.00000 -0.00084 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00014 -0.00043 -0.00063 0.00003 24 2S -0.00031 0.00206 0.00622 0.00864 -0.00052 25 3S -0.00121 0.00281 0.00917 0.01529 -0.00068 26 4PX -0.00024 0.00105 0.00136 0.00271 -0.00033 27 4PY -0.00065 0.00107 -0.00066 0.00676 -0.00001 28 4PZ -0.00030 0.00123 0.00349 0.00002 -0.00006 29 5PX -0.00004 0.00021 0.00038 0.00042 0.00004 30 5PY -0.00013 0.00040 -0.00065 0.00135 -0.00004 31 5PZ 0.00000 0.00055 0.00162 -0.00057 -0.00005 32 3 O 1S 0.00000 0.00000 -0.00001 -0.00001 -0.00002 33 2S 0.00000 0.00001 0.00002 0.00004 0.00030 34 3S 0.00000 -0.00007 0.00043 0.00180 0.00091 35 4PX 0.00000 -0.00002 0.00012 -0.00054 0.00001 36 4PY 0.00000 0.00039 -0.00046 -0.00101 -0.00011 37 4PZ 0.00000 0.00033 0.00065 -0.00016 -0.00005 38 5PX 0.00000 0.00010 0.00029 -0.00024 -0.00005 39 5PY 0.00000 0.00047 -0.00047 -0.00056 -0.00010 40 5PZ 0.00000 0.00033 0.00054 -0.00008 -0.00006 11 12 13 14 15 11 6PY 0.00047 12 6PZ 0.00000 0.00046 13 7D 0 0.00000 0.00000 1.52671 14 7D+1 0.00000 0.00000 0.00000 1.53377 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.28959 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 0.11806 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.11946 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10079 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 0.00011 0.00016 0.00000 0.00000 0.00000 24 2S -0.00158 -0.00227 0.00014 0.00017 0.00057 25 3S -0.00212 -0.00324 0.00011 0.00011 0.00038 26 4PX -0.00001 -0.00004 0.00029 -0.00001 0.00100 27 4PY -0.00011 -0.00012 0.00077 0.00079 0.00135 28 4PZ -0.00016 0.00006 0.00001 0.00032 0.00100 29 5PX -0.00004 -0.00006 0.00002 0.00004 -0.00001 30 5PY 0.00036 -0.00017 0.00007 -0.00002 0.00000 31 5PZ -0.00015 0.00032 -0.00002 -0.00001 -0.00002 32 3 O 1S -0.00005 -0.00001 0.00000 0.00000 0.00000 33 2S 0.00063 0.00017 0.00000 0.00000 0.00000 34 3S 0.00192 0.00056 0.00000 0.00001 0.00003 35 4PX -0.00010 -0.00003 0.00000 0.00000 0.00000 36 4PY 0.00005 -0.00007 0.00000 0.00000 0.00000 37 4PZ -0.00011 -0.00004 0.00000 0.00000 0.00000 38 5PX -0.00009 -0.00002 0.00000 0.00002 -0.00002 39 5PY 0.00003 -0.00004 0.00000 -0.00004 0.00001 40 5PZ -0.00011 -0.00016 -0.00002 -0.00002 -0.00006 16 17 18 19 20 16 7D+2 1.60593 17 7D-2 0.00000 1.58314 18 8D 0 0.00000 0.00000 0.10375 19 8D+1 0.00000 0.00000 0.00000 0.10552 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.09082 21 8D+2 0.12642 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.12469 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00013 -0.00020 -0.00065 24 2S 0.00004 0.00009 0.00160 0.00245 0.00795 25 3S 0.00002 0.00001 0.00097 0.00140 0.00455 26 4PX 0.00021 -0.00001 0.00152 -0.00043 0.00399 27 4PY 0.00000 0.00026 0.00370 0.00305 0.00338 28 4PZ 0.00012 0.00032 0.00020 0.00052 0.00162 29 5PX -0.00002 0.00001 0.00017 -0.00003 0.00023 30 5PY 0.00000 0.00000 0.00046 0.00015 -0.00008 31 5PZ -0.00001 -0.00006 -0.00008 0.00001 0.00003 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 0.00001 0.00003 34 3S 0.00000 0.00001 -0.00005 0.00014 0.00048 35 4PX 0.00000 0.00000 0.00000 0.00001 -0.00007 36 4PY 0.00000 0.00000 0.00000 -0.00008 -0.00011 37 4PZ 0.00000 0.00000 0.00002 -0.00005 -0.00015 38 5PX -0.00002 0.00001 0.00000 0.00006 -0.00005 39 5PY 0.00001 -0.00002 -0.00001 -0.00019 -0.00001 40 5PZ -0.00001 -0.00006 0.00010 -0.00018 -0.00049 21 22 23 24 25 21 8D+2 0.11241 22 8D-2 0.00000 0.11103 23 2 C 1S -0.00005 -0.00012 2.08645 24 2S 0.00056 0.00141 -0.04906 0.52993 25 3S 0.00030 0.00067 -0.02965 0.28016 0.29801 26 4PX 0.00127 -0.00020 0.00000 0.00000 0.00000 27 4PY -0.00013 0.00062 0.00000 0.00000 0.00000 28 4PZ 0.00040 0.00123 0.00000 0.00000 0.00000 29 5PX 0.00007 -0.00005 0.00000 0.00000 0.00000 30 5PY -0.00005 -0.00001 0.00000 0.00000 0.00000 31 5PZ 0.00001 -0.00002 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00020 0.00191 33 2S 0.00000 0.00000 -0.00029 0.00111 -0.02359 34 3S 0.00004 0.00012 0.00166 -0.04545 -0.05156 35 4PX -0.00002 0.00000 -0.00230 0.03727 0.00582 36 4PY 0.00000 -0.00005 -0.00371 0.05955 0.00940 37 4PZ -0.00002 -0.00008 0.00004 -0.00097 -0.00008 38 5PX -0.00006 0.00004 -0.00097 0.00963 0.00299 39 5PY 0.00000 -0.00007 -0.00107 0.01095 0.00215 40 5PZ -0.00010 -0.00034 0.00034 -0.00321 -0.00182 26 27 28 29 30 26 4PX 0.48434 27 4PY 0.00000 0.54798 28 4PZ 0.00000 0.00000 0.45127 29 5PX 0.01801 0.00000 0.00000 0.00861 30 5PY 0.00000 0.01394 0.00000 0.00000 0.01194 31 5PZ 0.00000 0.00000 0.03496 0.00000 0.00000 32 3 O 1S -0.00148 -0.00258 -0.00010 0.00031 0.00048 33 2S 0.01898 0.03300 0.00129 -0.00229 -0.00326 34 3S -0.01174 -0.01883 0.00026 0.00089 0.00238 35 4PX -0.00221 0.11597 0.00317 0.00736 0.00077 36 4PY 0.11753 0.01577 0.00556 0.00094 0.00383 37 4PZ 0.00421 0.00725 0.08124 0.00016 0.00026 38 5PX 0.01795 0.02685 0.00075 0.00709 0.00175 39 5PY 0.02838 0.00143 0.00147 0.00199 0.00322 40 5PZ 0.00177 0.00314 0.05915 0.00022 0.00040 31 32 33 34 35 31 5PZ 0.01287 32 3 O 1S -0.00002 2.12224 33 2S 0.00032 -0.07551 0.66109 34 3S 0.00062 -0.04562 0.43209 0.54557 35 4PX 0.00004 0.00000 0.00000 0.00000 0.81416 36 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01253 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00005 0.00000 0.00000 0.00000 0.09872 39 5PY 0.00013 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01093 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82559 37 4PZ 0.00000 0.80306 38 5PX 0.00000 0.00000 0.05595 39 5PY 0.07964 0.00000 0.00000 0.04014 40 5PZ 0.00000 0.12482 0.00000 0.00000 0.07824 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00079 0.99989 1.00091 -0.00102 2 2S 0.20326 0.12120 0.08206 0.03914 3 3S -0.03597 -0.01991 -0.01606 -0.00385 4 4PX 1.99672 0.99841 0.99832 0.00009 5 4PY 1.99679 0.99851 0.99828 0.00023 6 4PZ 1.99702 0.99871 0.99831 0.00040 7 5PX 0.01552 0.00808 0.00744 0.00064 8 5PY 0.02722 0.01448 0.01274 0.00174 9 5PZ 0.04222 0.02376 0.01846 0.00531 10 6PX -0.00112 -0.00058 -0.00054 -0.00004 11 6PY -0.00184 -0.00090 -0.00093 0.00003 12 6PZ -0.00553 -0.00286 -0.00267 -0.00018 13 7D 0 1.64616 0.88408 0.76208 0.12200 14 7D+1 1.65458 0.88220 0.77239 0.10981 15 7D-1 1.39463 0.88597 0.50867 0.37730 16 7D+2 1.73268 0.88002 0.85266 0.02736 17 7D-2 1.70840 0.88028 0.82812 0.05216 18 8D 0 0.23027 0.11588 0.11439 0.00149 19 8D+1 0.23160 0.11666 0.11495 0.00171 20 8D-1 0.21227 0.11388 0.09839 0.01549 21 8D+2 0.24107 0.11918 0.12188 -0.00270 22 8D-2 0.23888 0.11888 0.12000 -0.00112 23 2 C 1S 1.99833 0.99921 0.99911 0.00010 24 2S 0.87219 0.46012 0.41207 0.04804 25 3S 0.55839 0.31669 0.24171 0.07498 26 4PX 0.69393 0.37396 0.31997 0.05399 27 4PY 0.77935 0.42379 0.35556 0.06823 28 4PZ 0.65858 0.34174 0.31685 0.02489 29 5PX 0.04584 0.02493 0.02090 0.00403 30 5PY 0.04156 0.02370 0.01786 0.00584 31 5PZ 0.08129 0.04393 0.03736 0.00657 32 3 O 1S 1.99927 0.99963 0.99963 0.00000 33 2S 1.04486 0.52182 0.52304 -0.00122 34 3S 0.82131 0.41109 0.41022 0.00087 35 4PX 1.07722 0.53826 0.53896 -0.00070 36 4PY 1.11097 0.56333 0.54764 0.01569 37 4PZ 1.03282 0.50058 0.53223 -0.03165 38 5PX 0.22005 0.10783 0.11222 -0.00440 39 5PY 0.16592 0.08136 0.08456 -0.00320 40 5PZ 0.27251 0.13222 0.14029 -0.00806 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.327558 0.194412 0.003639 2 C 0.194412 4.968101 0.566953 3 O 0.003639 0.566953 7.174333 Mulliken atomic charges: 1 1 Cu 1.474390 2 C 0.270534 3 O 0.255075 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 1.474390 2 C 0.270534 3 O 0.255075 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.765746 -0.020804 0.001044 2 C -0.020804 0.298589 0.008889 3 O 0.001044 0.008889 -0.042593 Mulliken atomic spin densities: 1 1 Cu 0.745987 2 C 0.286674 3 O -0.032660 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 582.0732 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -19.0275 Y= 7.6713 Z= -5.4094 Tot= 21.2169 Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.5376 YY= -5.9029 ZZ= -8.2622 XY= -18.1098 XZ= 13.7709 YZ= -9.4709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7468 YY= -8.6937 ZZ= -11.0531 XY= -18.1098 XZ= 13.7709 YZ= -9.4709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3636 YYY= -1.5731 ZZZ= 0.0231 XYY= 3.7378 XXY= 36.8675 XXZ= -30.8959 XZZ= 9.8382 YZZ= 3.6735 YYZ= -8.5330 XYZ= 20.6168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.8507 YYYY= -80.2549 ZZZZ= -57.6079 XXXY= -45.8754 XXXZ= 47.1841 YYYX= 19.9700 YYYZ= 18.9251 ZZZX= -14.8859 ZZZY= 23.2446 XXYY= -15.8736 XXZZ= -25.6427 YYZZ= -16.3856 XXYZ= -34.6350 YYXZ= 13.9225 ZZXY= -2.7591 N-N= 7.937699816420D+01 E-N=-8.827114544560D+02 KE= 2.392109169786D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.80313 29.12874 2 O -10.89196 15.96927 3 O -5.09867 2.69443 4 O -3.64976 5.09789 5 O -3.58205 5.09852 6 O -3.58073 5.09864 7 O -1.68154 2.87063 8 O -1.14243 6.31818 9 O -1.06624 7.76810 10 O -1.06164 9.61972 11 O -1.05771 6.98039 12 O -1.03144 9.83758 13 O -1.03143 9.83921 14 O -0.98047 2.81200 15 O -0.96265 2.27583 16 O -0.95053 2.33396 17 V -0.63752 1.28381 18 V -0.58901 2.08379 19 V -0.56289 1.63185 20 V -0.43306 0.51732 21 V -0.41572 0.61585 22 V -0.34048 0.87059 23 V -0.26395 1.09037 24 V -0.20313 0.20586 25 V -0.20198 0.20777 26 V -0.19171 0.16796 27 V -0.14121 1.32744 28 V -0.11082 1.19182 29 V 0.01443 2.65532 30 V 0.17627 3.48732 31 V 0.17952 3.63706 32 V 0.18957 2.73160 33 V 0.19879 2.96060 34 V 0.20056 3.46784 35 V 0.25194 2.51716 36 V 0.32093 3.31296 37 V 0.34562 2.93213 38 V 0.42730 3.91903 39 V 1.18455 3.85350 40 V 2.11442 1.58562 Orbital energies and kinetic energies (beta): 1 2 1 O -19.80373 29.12834 2 O -10.88663 15.97165 3 O -5.05263 2.69107 4 O -3.56194 5.09240 5 O -3.55300 5.09831 6 O -3.55279 5.09836 7 O -1.68037 2.87669 8 O -1.09072 2.81639 9 O -1.04651 9.51848 10 O -1.04587 9.26186 11 O -1.00675 9.74910 12 O -1.00671 9.77871 13 O -0.99538 3.15305 14 O -0.96167 2.36543 15 O -0.94943 2.86800 16 V -0.82225 7.35986 17 V -0.62763 1.25371 18 V -0.58110 2.03485 19 V -0.55624 1.67769 20 V -0.42904 0.52795 21 V -0.41188 0.62823 22 V -0.33178 1.01154 23 V -0.26157 1.10105 24 V -0.20207 0.20551 25 V -0.20095 0.20534 26 V -0.18921 0.17492 27 V -0.13623 1.36418 28 V -0.10709 1.20742 29 V 0.02673 2.71659 30 V 0.18256 3.39530 31 V 0.18584 3.55323 32 V 0.19295 2.59250 33 V 0.20325 3.26254 34 V 0.20494 3.61367 35 V 0.25665 2.52947 36 V 0.32417 3.36136 37 V 0.34620 2.96240 38 V 0.45831 4.33384 39 V 1.18544 3.86119 40 V 2.11868 1.59545 Total kinetic energy from orbitals= 2.392109169786D+02 Leave Link 601 at Sat May 10 07:37:44 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+,2)\ZNAMESKI\10 -May-2008\0\\#P B3LYP/LANL2DZ TD(Root=300) nosymm Pop=Full\\Cu1COTDp2\ \2,2\Cu,0,-2.199361,1.156995,-0.920151\C,0,-1.528432,-0.018276,0.49650 4\O,0,-0.813814,-0.949849,0.642148\\Version=IA64L-G03RevE.01\HF=-308.4 699676\S2=0.754759\S2-1=0.\S2A=0.750012\RMSD=3.121e-09\Thermal=0.\PG=C S [SG(C1Cu1O1)]\\@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 1 minutes 32.9 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 41 Scr= 1 Normal termination of Gaussian 03 at Sat May 10 07:37:45 2008.