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/329227/Gau-18360.inp -scrdir=/scratch/batch/329227/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 18361. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 6-Apr-2008 ****************************************** %chk=Cu1COTDm1.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. --------------------------------------------- #P B3LYP/LANL2DZ TD(Root=300) nosymm Pop=Full --------------------------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=1/1; 9/8=300,42=1/14; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Sun Apr 6 05:23:40 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) --------- Cu1COTDm1 --------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Cu 0 x1 y1 z1 C 0 x2 y2 z2 O 0 x3 y3 z3 Variables: x1 -2.19936 y1 1.15699 z1 -0.92015 x2 -1.52843 y2 -0.01828 z2 0.4965 x3 -0.81381 y3 -0.94985 z3 0.64215 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Sun Apr 6 05:23:41 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.199361 1.156995 -0.920151 2 6 0 -1.528432 -0.018276 0.496504 3 8 0 -0.813814 -0.949849 0.642148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959163 0.000000 3 O 2.966363 1.183097 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 224.5960698 3.8877340 3.8215828 Leave Link 202 at Sun Apr 6 05:23:41 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 79.3769981642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 6 05:23:41 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sun Apr 6 05:23:42 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l308.exe) Leave Link 308 at Sun Apr 6 05:23:42 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 6 05:23:43 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.809627046586 Leave Link 401 at Sun Apr 6 05:23:43 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 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= -308.870186099969 DIIS: error= 1.44D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.870186099969 IErMin= 1 ErrMin= 1.44D-01 ErrMax= 1.44D-01 EMaxC= 1.00D-01 BMatC= 5.79D-01 BMatP= 5.79D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 GapD= 0.136 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.80D-01 MaxDP=1.84D+00 OVMax= 9.68D-01 Cycle 2 Pass 1 IDiag 1: E= -308.806432024963 Delta-E= 0.063754075006 Rises=F Damp=T DIIS: error= 4.33D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.870186099969 IErMin= 2 ErrMin= 4.33D-02 ErrMax= 4.33D-02 EMaxC= 1.00D-01 BMatC= 8.33D-02 BMatP= 5.79D-01 IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 Coeff-Com: -0.201D+00 0.120D+01 Coeff-En: 0.559D+00 0.441D+00 Coeff: 0.128D+00 0.872D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.32D-02 MaxDP=3.03D-01 DE= 6.38D-02 OVMax= 9.47D-01 Cycle 3 Pass 1 IDiag 1: E= -308.762469079654 Delta-E= 0.043962945309 Rises=F Damp=F DIIS: error= 9.13D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -308.870186099969 IErMin= 2 ErrMin= 4.33D-02 ErrMax= 9.13D-02 EMaxC= 1.00D-01 BMatC= 5.86D-01 BMatP= 8.33D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.315D+00 0.298D+00 0.387D+00 Coeff: 0.315D+00 0.298D+00 0.387D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=7.17D-02 MaxDP=9.57D-01 DE= 4.40D-02 OVMax= 9.05D-01 Cycle 4 Pass 1 IDiag 1: E= -289.797962677765 Delta-E= 18.964506401890 Rises=F Damp=F DIIS: error= 1.09D+00 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -308.870186099969 IErMin= 2 ErrMin= 4.33D-02 ErrMax= 1.09D+00 EMaxC= 1.00D-01 BMatC= 2.37D+01 BMatP= 8.33D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.506D+00 0.771D-02 0.425D+00 0.613D-01 Coeff: 0.506D+00 0.771D-02 0.425D+00 0.613D-01 Gap= -0.040 Goal= None Shift= 0.000 RMSDP=5.72D-02 MaxDP=9.56D-01 DE= 1.90D+01 OVMax= 9.99D-01 Cycle 5 Pass 1 IDiag 1: E= -308.809677433804 Delta-E= -19.011714756039 Rises=F Damp=F DIIS: error= 1.90D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -308.870186099969 IErMin= 2 ErrMin= 4.33D-02 ErrMax= 1.90D-01 EMaxC= 1.00D-01 BMatC= 1.06D+00 BMatP= 8.33D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.276D+00 0.000D+00 0.317D+00 0.000D+00 0.406D+00 Coeff: 0.276D+00 0.000D+00 0.317D+00 0.000D+00 0.406D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.78D-02 MaxDP=1.64D-01 DE=-1.90D+01 OVMax= 2.56D-01 Cycle 6 Pass 1 IDiag 1: E= -309.426835315891 Delta-E= -0.617157882087 Rises=F Damp=F DIIS: error= 2.93D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.426835315891 IErMin= 6 ErrMin= 2.93D-02 ErrMax= 2.93D-02 EMaxC= 1.00D-01 BMatC= 2.50D-02 BMatP= 8.33D-02 IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 Coeff-Com: -0.155D+00 0.291D+00 0.137D-01-0.127D-02 0.507D-01 0.801D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.634D-01 0.937D+00 Coeff: -0.110D+00 0.206D+00 0.972D-02-0.898D-03 0.544D-01 0.841D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.51D-03 MaxDP=6.20D-02 DE=-6.17D-01 OVMax= 1.50D-01 Cycle 7 Pass 1 IDiag 1: E= -309.427154547201 Delta-E= -0.000319231311 Rises=F Damp=F DIIS: error= 2.31D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.427154547201 IErMin= 7 ErrMin= 2.31D-02 ErrMax= 2.31D-02 EMaxC= 1.00D-01 BMatC= 1.93D-02 BMatP= 2.50D-02 IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.127D+00 0.130D+00-0.212D-01-0.989D-03 0.541D-01 0.562D+00 Coeff-Com: 0.404D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.400D-01 0.526D+00 Coeff-En: 0.434D+00 Coeff: -0.981D-01 0.997D-01-0.163D-01-0.761D-03 0.508D-01 0.554D+00 Coeff: 0.411D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.61D-03 MaxDP=6.42D-02 DE=-3.19D-04 OVMax= 1.12D-01 Cycle 8 Pass 1 IDiag 1: E= -309.447142748807 Delta-E= -0.019988201606 Rises=F Damp=F DIIS: error= 7.12D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.447142748807 IErMin= 8 ErrMin= 7.12D-03 ErrMax= 7.12D-03 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.93D-02 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.12D-02 Coeff-Com: -0.296D-01 0.388D-01 0.222D-02 0.488D-03 0.930D-02-0.110D+00 Coeff-Com: 0.197D-01 0.107D+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: -0.275D-01 0.361D-01 0.206D-02 0.454D-03 0.864D-02-0.103D+00 Coeff: 0.183D-01 0.106D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.34D-04 MaxDP=7.33D-03 DE=-2.00D-02 OVMax= 1.34D-02 Cycle 9 Pass 1 IDiag 1: E= -309.448042310668 Delta-E= -0.000899561860 Rises=F Damp=F DIIS: error= 5.30D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.448042310668 IErMin= 9 ErrMin= 5.30D-03 ErrMax= 5.30D-03 EMaxC= 1.00D-01 BMatC= 7.19D-04 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.30D-02 Coeff-Com: -0.574D-02 0.353D-02 0.239D-02 0.153D-04 0.507D-02-0.114D+00 Coeff-Com: -0.603D-01 0.126D-01 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.543D-02 0.335D-02 0.227D-02 0.145D-04 0.480D-02-0.108D+00 Coeff: -0.571D-01 0.119D-01 0.115D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=7.10D-04 MaxDP=6.97D-03 DE=-9.00D-04 OVMax= 1.06D-02 Cycle 10 Pass 1 IDiag 1: E= -309.448585757463 Delta-E= -0.000543446795 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.448585757463 IErMin=10 ErrMin= 2.29D-04 ErrMax= 2.29D-04 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 7.19D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.560D-03 0.109D-03-0.541D-04-0.155D-04 0.114D-02-0.112D-01 Coeff-Com: -0.561D-02-0.241D-01 0.178D+00 0.861D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.559D-03 0.109D-03-0.540D-04-0.154D-04 0.114D-02-0.112D-01 Coeff: -0.559D-02-0.240D-01 0.177D+00 0.862D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.54D-05 MaxDP=1.35D-03 DE=-5.43D-04 OVMax= 2.71D-03 Cycle 11 Pass 1 IDiag 1: E= -309.448587954235 Delta-E= -0.000002196772 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.448587954235 IErMin=11 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 8.03D-07 BMatP= 1.91D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.172D-03-0.265D-03-0.369D-05 0.129D-05-0.229D-03 0.645D-02 Coeff-Com: 0.172D-02-0.683D-03-0.240D-01 0.204D+00 0.813D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.199D+00 0.801D+00 Coeff: 0.172D-03-0.264D-03-0.368D-05 0.128D-05-0.229D-03 0.644D-02 Coeff: 0.172D-02-0.682D-03-0.240D-01 0.204D+00 0.813D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=2.45D-04 DE=-2.20D-06 OVMax= 6.78D-04 Cycle 12 Pass 1 IDiag 1: E= -309.448588779377 Delta-E= -0.000000825142 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.448588779377 IErMin=12 ErrMin= 8.44D-05 ErrMax= 8.44D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 8.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-04-0.775D-04 0.230D-06 0.447D-06-0.815D-04 0.141D-02 Coeff-Com: 0.622D-03 0.354D-02-0.191D-02 0.113D-01 0.606D-02 0.979D+00 Coeff: 0.189D-04-0.775D-04 0.230D-06 0.447D-06-0.815D-04 0.141D-02 Coeff: 0.622D-03 0.354D-02-0.191D-02 0.113D-01 0.606D-02 0.979D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.03D-04 DE=-8.25D-07 OVMax= 1.05D-04 Cycle 13 Pass 1 IDiag 1: E= -309.448588937118 Delta-E= -0.000000157741 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.448588937118 IErMin=13 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-06 0.205D-05-0.187D-05-0.231D-06-0.532D-05-0.278D-03 Coeff-Com: 0.137D-03 0.160D-02 0.251D-02-0.179D-01-0.103D+00 0.250D+00 Coeff-Com: 0.866D+00 Coeff: 0.453D-06 0.205D-05-0.187D-05-0.231D-06-0.532D-05-0.278D-03 Coeff: 0.137D-03 0.160D-02 0.251D-02-0.179D-01-0.103D+00 0.250D+00 Coeff: 0.866D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=4.69D-05 DE=-1.58D-07 OVMax= 3.57D-05 Cycle 14 Pass 1 IDiag 1: E= -309.448588945917 Delta-E= -0.000000008799 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.448588945917 IErMin=14 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-05 0.593D-07-0.110D-06-0.123D-07 0.296D-06-0.359D-04 Coeff-Com: -0.412D-05-0.137D-04-0.188D-03-0.713D-03 0.809D-02-0.423D-02 Coeff-Com: -0.487D-01 0.105D+01 Coeff: 0.206D-05 0.593D-07-0.110D-06-0.123D-07 0.296D-06-0.359D-04 Coeff: -0.412D-05-0.137D-04-0.188D-03-0.713D-03 0.809D-02-0.423D-02 Coeff: -0.487D-01 0.105D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=2.45D-06 DE=-8.80D-09 OVMax= 8.72D-06 Cycle 15 Pass 1 IDiag 1: E= -309.448588946048 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 7.76D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.448588946048 IErMin=15 ErrMin= 7.76D-08 ErrMax= 7.76D-08 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-06 0.268D-06 0.133D-06-0.232D-08 0.444D-07 0.121D-05 Coeff-Com: 0.979D-06-0.205D-04-0.302D-04 0.934D-04 0.437D-03-0.272D-02 Coeff-Com: -0.809D-02-0.640D-01 0.107D+01 Coeff: -0.373D-06 0.268D-06 0.133D-06-0.232D-08 0.444D-07 0.121D-05 Coeff: 0.979D-06-0.205D-04-0.302D-04 0.934D-04 0.437D-03-0.272D-02 Coeff: -0.809D-02-0.640D-01 0.107D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.07D-08 MaxDP=7.71D-07 DE=-1.31D-10 OVMax= 1.33D-06 Cycle 16 Pass 1 IDiag 1: E= -309.448588946049 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.17D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.448588946049 IErMin=16 ErrMin= 7.17D-08 ErrMax= 7.17D-08 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 2.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.16D-15 Inversion failed. Reducing to 15 matrices. Large coefficients: NSaved= 15 BigCof= 0.00 CofMax= 10.00 Det=-7.15D-15 Inversion failed. Reducing to 14 matrices. Coeff-Com: 0.308D-08 0.208D-07-0.174D-07-0.301D-06-0.749D-06 0.832D-05 Coeff-Com: 0.917D-05 0.590D-05-0.802D-03 0.166D-02 0.521D-02-0.116D-01 Coeff-Com: -0.278D+00 0.128D+01 Coeff: 0.308D-08 0.208D-07-0.174D-07-0.301D-06-0.749D-06 0.832D-05 Coeff: 0.917D-05 0.590D-05-0.802D-03 0.166D-02 0.521D-02-0.116D-01 Coeff: -0.278D+00 0.128D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.31D-07 DE=-9.09D-13 OVMax= 2.72D-07 Cycle 17 Pass 1 IDiag 1: E= -309.448588946049 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.05D-09 at cycle 17 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.448588946049 IErMin=15 ErrMin= 4.05D-09 ErrMax= 4.05D-09 EMaxC= 1.00D-01 BMatC= 4.24D-16 BMatP= 1.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 15 BigCof= 0.00 CofMax= 10.00 Det=-1.97D-16 Inversion failed. Reducing to 14 matrices. Large coefficients: NSaved= 14 BigCof= 0.00 CofMax= 10.00 Det=-1.97D-16 Inversion failed. Reducing to 13 matrices. Coeff-Com: 0.475D-08 0.106D-06 0.112D-08-0.540D-06-0.120D-05 0.936D-05 Coeff-Com: 0.517D-04-0.857D-04-0.368D-03 0.278D-03-0.201D-02-0.522D-01 Coeff-Com: 0.105D+01 Coeff: 0.475D-08 0.106D-06 0.112D-08-0.540D-06-0.120D-05 0.936D-05 Coeff: 0.517D-04-0.857D-04-0.368D-03 0.278D-03-0.201D-02-0.522D-01 Coeff: 0.105D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=8.97D-10 MaxDP=6.32D-09 DE=-1.71D-13 OVMax= 1.38D-08 SCF Done: E(RB+HF-LYP) = -309.448588946 A.U. after 17 cycles Convg = 0.8967D-09 -V/T = 2.2891 S**2 = 0.0000 KE= 2.400482519746D+02 PE=-9.117597941475D+02 EE= 2.828859550627D+02 Leave Link 502 at Sun Apr 6 05:23:45 2008, MaxMem= 1468006400 cpu: 5.3 (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 2.97D-05 Largest core mixing into a valence orbital is 1.23D-05 Range of M.O.s used for correlation: 3 40 NBasis= 40 NAE= 17 NBE= 17 NFC= 2 NFV= 0 NROrb= 38 NOA= 15 NOB= 15 NVA= 23 NVB= 23 **** Warning!!: The smallest alpha delta epsilon is 0.69663757D-01 Leave Link 801 at Sun Apr 6 05:23:46 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l914.exe) RHF ground state MDV=1468006400 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T R1, R2, and R3 integrals will be kept in memory, NReq= 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: 345 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: 1380 roots to seek: 690 dimension of matrix: 690 *** WARNING: Number of orthogonal guesses is 345 Iteration 1 Dimension 345 NMult 345 CISAX: IP= 4 NPass= 1 NMax= 345. CISAX will form 345 AO SS matrices at one time. NMat=345 NSing=345. CISAX: IP= 4 NPass= 1 NMax= 345. CISAX will form 345 AO SS matrices at one time. NMat=345 NSing=345. New state 3 was old state 4 New state 4 was old state 5 New state 5 was old state 3 New state 9 was old state 10 New state 10 was old state 9 New state 13 was old state 14 New state 14 was old state 15 New state 15 was old state 13 New state 16 was old state 17 New state 17 was old state 18 New state 18 was old state 19 New state 19 was old state 20 New state 20 was old state 16 New state 21 was old state 23 New state 22 was old state 24 New state 23 was old state 25 New state 25 was old state 30 New state 26 was old state 27 New state 27 was old state 28 New state 28 was old state 29 New state 29 was old state 32 New state 30 was old state 31 New state 31 was old state 33 New state 32 was old state 26 New state 34 was old state 35 New state 35 was old state 36 New state 36 was old state 34 New state 37 was old state 38 New state 38 was old state 37 New state 39 was old state 40 New state 40 was old state 41 New state 41 was old state 43 New state 42 was old state 46 New state 43 was old state 47 New state 44 was old state 39 New state 45 was old state 48 New state 46 was old state 49 New state 47 was old state 48 New state 48 was old state 44 New state 49 was old state 50 New state 50 was old state 51 New state 51 was old state 44 New state 52 was old state 55 New state 53 was old state 56 New state 54 was old state 58 New state 55 was old state 52 New state 56 was old state 54 New state 58 was old state 53 New state 61 was old state 63 New state 62 was old state 65 New state 63 was old state 67 New state 64 was old state 68 New state 65 was old state 62 New state 66 was old state 70 New state 67 was old state 64 New state 68 was old state 69 New state 69 was old state 66 New state 70 was old state 71 New state 71 was old state 72 New state 73 was old state 75 New state 74 was old state 73 New state 75 was old state 74 New state 80 was old state 79 New state 81 was old state 83 New state 82 was old state 85 New state 83 was old state 87 New state 84 was old state 88 New state 85 was old state 80 New state 86 was old state 84 New state 87 was old state 86 New state 88 was old state 90 New state 90 was old state 91 New state 91 was old state 92 New state 92 was old state 93 New state 93 was old state 94 New state 94 was old state 95 New state 95 was old state 86 New state 98 was old state 99 New state 99 was old state 100 New state 100 was old state 98 New state 105 was old state 109 New state 106 was old state 105 New state 107 was old state 106 New state 108 was old state 107 New state 109 was old state 114 New state 110 was old state 108 New state 112 was old state 110 New state 113 was old state 115 New state 114 was old state 113 New state 115 was old state 114 New state 119 was old state 123 New state 121 was old state 119 New state 122 was old state 121 New state 123 was old state 122 New state 124 was old state 125 New state 125 was old state 124 New state 126 was old state 127 New state 127 was old state 128 New state 128 was old state 129 New state 129 was old state 133 New state 130 was old state 131 New state 131 was old state 136 New state 132 was old state 130 New state 133 was old state 132 New state 134 was old state 135 New state 135 was old state 134 New state 136 was old state 137 New state 137 was old state 138 New state 138 was old state 126 New state 144 was old state 145 New state 145 was old state 144 New state 146 was old state 158 New state 147 was old state 157 New state 148 was old state 159 New state 149 was old state 161 New state 150 was old state 162 New state 151 was old state 146 New state 152 was old state 154 New state 153 was old state 155 New state 154 was old state 149 New state 155 was old state 163 New state 156 was old state 164 New state 157 was old state 147 New state 158 was old state 153 New state 159 was old state 148 New state 160 was old state 167 New state 161 was old state 152 New state 162 was old state 152 New state 163 was old state 165 New state 164 was old state 165 New state 165 was old state 156 New state 166 was old state 169 New state 167 was old state 179 New state 168 was old state 173 New state 169 was old state 172 New state 170 was old state 176 New state 171 was old state 166 New state 172 was old state 175 New state 173 was old state 174 New state 174 was old state 168 New state 175 was old state 181 New state 176 was old state 170 New state 177 was old state 178 New state 178 was old state 182 New state 179 was old state 185 New state 180 was old state 183 New state 181 was old state 177 New state 182 was old state 184 New state 183 was old state 186 New state 184 was old state 182 New state 185 was old state 189 New state 186 was old state 188 New state 188 was old state 194 New state 189 was old state 191 New state 190 was old state 192 New state 191 was old state 200 New state 192 was old state 190 New state 194 was old state 202 New state 195 was old state 201 New state 196 was old state 202 New state 197 was old state 206 New state 198 was old state 205 New state 199 was old state 195 New state 200 was old state 196 New state 201 was old state 197 New state 202 was old state 198 New state 203 was old state 204 New state 204 was old state 203 New state 205 was old state 207 New state 206 was old state 208 New state 207 was old state 209 New state 208 was old state 210 New state 209 was old state 213 New state 210 was old state 211 New state 211 was old state 212 New state 212 was old state 214 New state 213 was old state 215 New state 215 was old state 216 New state 216 was old state 217 New state 217 was old state 218 New state 218 was old state 219 New state 219 was old state 220 New state 220 was old state 221 New state 221 was old state 222 New state 222 was old state 223 New state 223 was old state 200 New state 224 was old state 225 New state 225 was old state 226 New state 226 was old state 224 New state 231 was old state 232 New state 232 was old state 231 New state 235 was old state 236 New state 236 was old state 235 New state 237 was old state 238 New state 238 was old state 237 New state 245 was old state 246 New state 246 was old state 245 New state 254 was old state 255 New state 255 was old state 254 New state 257 was old state 260 New state 258 was old state 259 New state 259 was old state 258 New state 260 was old state 257 New state 261 was old state 262 New state 262 was old state 261 New state 264 was old state 265 New state 265 was old state 264 New state 270 was old state 271 New state 271 was old state 270 New state 281 was old state 282 New state 282 was old state 281 New state 289 was old state 290 New state 290 was old state 289 Excitation Energies [eV] at current iteration: Root 1 : 1.022332944761146 Root 2 : 1.609647995731296 Root 3 : 2.135851504588646 Root 4 : 2.400611904382851 Root 5 : 2.708980656634733 Root 6 : 3.588018448513828 Root 7 : 3.673748427192103 Root 8 : 3.685518991025664 Root 9 : 3.778300532863738 Root 10 : 3.788493860988936 Root 11 : 3.842005031570204 Root 12 : 3.899566402697430 Root 13 : 3.951317136671043 Root 14 : 3.992485741545662 Root 15 : 4.464810321121568 Root 16 : 4.778218720043044 Root 17 : 4.867927469581097 Root 18 : 4.876734005309224 Root 19 : 4.926501383208088 Root 20 : 5.022195559087662 Root 21 : 5.071176705979330 Root 22 : 5.098465189158096 Root 23 : 5.100553298363521 Root 24 : 5.106711227618836 Root 25 : 5.241712677485086 Root 26 : 5.255182926040078 Root 27 : 5.271419270918710 Root 28 : 5.310757391568766 Root 29 : 5.461687931535838 Root 30 : 5.462225403104536 Root 31 : 5.725429755996273 Root 32 : 5.750763272876125 Root 33 : 6.851218694595008 Root 34 : 7.295269216922719 Root 35 : 7.304634975769170 Root 36 : 7.378448339649866 Root 37 : 7.487755973794981 Root 38 : 7.553432106118924 Root 39 : 7.683086159362431 Root 40 : 7.886429800635575 Root 41 : 7.893903000198042 Root 42 : 8.003512485929416 Root 43 : 8.021498219286395 Root 44 : 8.145152554817352 Root 45 : 8.175108125153615 Root 46 : 8.289081287632417 Root 47 : 8.351082019322307 Root 48 : 8.465909594097216 Root 49 : 8.534718279728693 Root 50 : 8.558964511981014 Root 51 : 8.683890343636234 Root 52 : 8.802084253088427 Root 53 : 9.087681020060923 Root 54 : 9.131195878470308 Root 55 : 9.331965399453061 Root 56 : 9.450247456179984 Root 57 : 9.926871262502683 Root 58 : 10.183539930418473 Root 59 : 10.219150605718863 Root 60 : 10.381017633198971 Root 61 : 10.516102660683652 Root 62 : 10.548338033956250 Root 63 : 10.568940494318293 Root 64 : 10.583224695949101 Root 65 : 10.628320451637290 Root 66 : 10.817594218192843 Root 67 : 10.843461102312746 Root 68 : 11.012027147793169 Root 69 : 11.236408408989075 Root 70 : 11.290189911051904 Root 71 : 11.978075805126204 Root 72 : 12.301162077063307 Root 73 : 12.417107135346155 Root 74 : 12.654149556640599 Root 75 : 12.786484840102753 Root 76 : 13.007165662709186 Root 77 : 13.019465818399668 Root 78 : 13.209794330320308 Root 79 : 13.595083296086225 Root 80 : 13.669416091929541 Root 81 : 13.681478687449150 Root 82 : 13.707346142331668 Root 83 : 13.786497064119402 Root 84 : 13.836606119765779 Root 85 : 13.861496342537206 Root 86 : 13.965509881933230 Root 87 : 13.971258030173404 Root 88 : 14.006285888041507 Root 89 : 14.057930087023339 Root 90 : 14.175628224885839 Root 91 : 14.329872632229264 Root 92 : 14.333258989251744 Root 93 : 14.511764246113788 Root 94 : 14.535532950003105 Root 95 : 14.581780161066975 Root 96 : 15.335940174224936 Root 97 : 15.993974878795919 Root 98 : 16.153157353974045 Root 99 : 16.352699727580493 Root 100 : 16.501947039151371 Root 101 : 16.687119623978006 Root 102 : 17.109500392957010 Root 103 : 17.822063205906076 Root 104 : 18.117123869816616 Root 105 : 18.770594633702551 Root 106 : 18.829839324587162 Root 107 : 18.930858811850673 Root 108 : 18.949849016491918 Root 109 : 18.982585050925906 Root 110 : 19.066645460783800 Root 111 : 19.116198226048564 Root 112 : 19.144470363963226 Root 113 : 19.238518493094201 Root 114 : 19.716027890002461 Root 115 : 20.363157263337275 Root 116 : 20.708318786133383 Root 117 : 21.449725192814711 Root 118 : 22.036044003742226 Root 119 : 22.362106970191149 Root 120 : 22.456582955432470 Root 121 : 22.571064996943829 Root 122 : 22.649354753532844 Root 123 : 22.679563326728942 Root 124 : 22.819917354868114 Root 125 : 22.923824148696202 Root 126 : 23.559592483984243 Root 127 : 23.751522386196971 Root 128 : 23.779861076297134 Root 129 : 23.782030959844320 Root 130 : 23.921640255519737 Root 131 : 23.927764357055828 Root 132 : 24.011348409887901 Root 133 : 24.242615396542952 Root 134 : 24.383585199203175 Root 135 : 24.438094076817855 Root 136 : 24.590370615250084 Root 137 : 24.716198162043952 Root 138 : 24.893398069385299 Root 139 : 25.028084459816561 Root 140 : 25.063819298282365 Root 141 : 25.294196247781478 Root 142 : 25.379259226096544 Root 143 : 25.445014770482928 Root 144 : 25.561615259846239 Root 145 : 25.583677276179127 Root 146 : 26.065902863998669 Root 147 : 26.072899394620173 Root 148 : 26.380686920448024 Root 149 : 26.546637053167764 Root 150 : 26.552476505427087 Root 151 : 26.561431649477324 Root 152 : 26.639321241109727 Root 153 : 26.699265654634864 Root 154 : 26.978210670184694 Root 155 : 26.988351337432142 Root 156 : 27.035428756931854 Root 157 : 27.080298980055048 Root 158 : 27.219400002143743 Root 159 : 27.413546473759862 Root 160 : 27.546573899351415 Root 161 : 27.818209714928450 Root 162 : 27.969635430949488 Root 163 : 28.038389889701435 Root 164 : 28.077271388659192 Root 165 : 28.295599360043688 Root 166 : 28.393523260808305 Root 167 : 28.544614601151334 Root 168 : 28.824811991739477 Root 169 : 28.966917646997782 Root 170 : 29.074332324505324 Root 171 : 29.087263683076301 Root 172 : 29.145379987276993 Root 173 : 29.164595337833468 Root 174 : 29.230781866145975 Root 175 : 29.355181512706466 Root 176 : 29.437828299137998 Root 177 : 29.478355021002223 Root 178 : 29.579165597770306 Root 179 : 29.717467140496016 Root 180 : 29.777543954066349 Root 181 : 29.857685487020138 Root 182 : 29.902063492298193 Root 183 : 29.912668080155701 Root 184 : 30.260368700623221 Root 185 : 31.173987451217922 Root 186 : 31.546232801037903 Root 187 : 31.792072380608630 Root 188 : 31.857188117954049 Root 189 : 32.269218165837835 Root 190 : 32.291965152767524 Root 191 : 32.365135421666281 Root 192 : 32.441647811724749 Root 193 : 32.764773874667057 Root 194 : 33.373414341084874 Root 195 : 33.386655513358747 Root 196 : 33.455902438931432 Root 197 : 33.500345542717859 Root 198 : 33.548598271302318 Root 199 : 33.613949794794124 Root 200 : 33.616800304080506 Root 201 : 33.684419831040493 Root 202 : 33.823289880626099 Root 203 : 34.549581437580066 Root 204 : 34.641138668252147 Root 205 : 34.989857669993967 Root 206 : 35.856408062540844 Root 207 : 35.993541199569471 Root 208 : 36.288724768581162 Root 209 : 36.360323012419961 Root 210 : 36.560614810232032 Root 211 : 36.588191091994489 Root 212 : 37.234714184411096 Root 213 : 37.950233632544936 Root 214 : 38.338874295071683 Root 215 : 38.860024338508737 Root 216 : 38.979346788785676 Root 217 : 39.288662522644238 Root 218 : 39.970787476708310 Root 219 : 40.396081652100229 Root 220 : 43.057166833086349 Root 221 : 43.461361958214688 Root 222 : 46.226275918976299 Root 223 : 46.423696515741860 Root 224 : 47.571115151633343 Root 225 : 47.816219369397700 Root 226 : 47.873076685563476 Root 227 : 50.452052232801336 Root 228 : 50.838437805824825 Root 229 : 50.879882011293319 Root 230 : 50.904383208106822 Root 231 : 51.055572556728158 Root 232 : 51.283215393483047 Root 233 : 52.406083436051965 Root 234 : 52.435748991588220 Root 235 : 54.628945882149146 Root 236 : 54.692068914461736 Root 237 : 55.168040675433232 Root 238 : 55.387501261907175 Root 239 : 55.582756093947111 Root 240 : 58.792892676310295 Root 241 : 59.244606757523051 Root 242 : 71.856675078194456 Root 243 : 72.434536318480454 Root 244 : 72.583478656369692 Root 245 : 72.661141938657082 Root 246 : 72.769736153467264 Root 247 : 72.954374440064015 Root 248 : 73.291617797818930 Root 249 : 73.691797916947166 Root 250 : 73.731703792779982 Root 251 : 73.880342430537695 Root 252 : 73.994658844217597 Root 253 : 74.053155911202026 Root 254 : 74.140062802736949 Root 255 : 74.214386114449240 Root 256 : 74.352134425142935 Root 257 : 74.376897830544635 Root 258 : 74.394786861441105 Root 259 : 74.450138525641322 Root 260 : 74.592362815230118 Root 261 : 74.634404070369428 Root 262 : 74.655288679047359 Root 263 : 75.513315624495505 Root 264 : 76.115104127140725 Root 265 : 76.208647307046689 Root 266 : 76.388343926435837 Root 267 : 76.540542134673998 Root 268 : 76.859387254593713 Root 269 : 76.904093472923535 Root 270 : 77.095080335437515 Root 271 : 77.169083762690207 Root 272 : 77.589345604498163 Root 273 : 78.973329184171419 Root 274 : 79.462846610757865 Root 275 : 79.469604347274526 Root 276 : 79.886681584130741 Root 277 : 79.978673765500744 Root 278 : 80.097239885735974 Root 279 : 82.643466543478766 Root 280 : 82.681334306013895 Root 281 : 82.997898841345602 Root 282 : 83.063264935557967 Root 283 : 83.115279154002224 Root 284 : 83.213280947101325 Root 285 : 83.452359526806376 Root 286 : 87.730800049565545 Root 287 : 87.825516707225745 Root 288 : 88.085254990436368 Root 289 : 91.512322994737474 Root 290 : 91.546207275336869 Root 291 : 91.847757690369136 Root 292 : 92.568184138858456 Root 293 : 92.640907386148328 Root 294 : 92.888129765877963 Root 295 : 93.223267472716955 Root 296 : 93.440268141417647 Root 297 : 93.596668138609189 Root 298 : 94.230447816657033 Root 299 : 94.307241567650138 Root 300 : 94.538956670209544 Root 301 : 95.369946200936852 Root 302 : 95.389309161474202 Root 303 : 95.526053208012556 Root 304 : 95.607801654978331 Root 305 : 96.763354335980026 Root 306 : 96.889427726084193 Root 307 : 97.931548741589623 Root 308 : 98.180947011089771 Root 309 : 98.401575730695100 Root 310 : 98.748022532318089 Root 311 : 99.657576196949748 Root 312 : 99.932644009244626 Root 313 : 100.284694534649901 Root 314 : 102.601852524247221 Root 315 : 102.715458878153683 Root 316 : 104.293300849397809 Root 317 : 113.336284960384702 Root 318 : 113.503661459311303 Root 319 : 114.478788884146624 Root 320 : 114.718681206300758 Root 321 : 114.903519280982991 Root 322 : 116.900460433545192 Root 323 : 117.392944091303320 Root 324 : 117.909643917955364 Root 325 : 119.673882930895118 Root 326 : 119.741029396084713 Root 327 : 120.059816999432584 Root 328 : 120.304635004384707 Root 329 : 123.428302543446279 Root 330 : 123.898070357085359 Root 331 : 128.568376722783938 Root 332 : 132.292939388332115 Root 333 : 133.352308705052053 Root 334 : 134.091810889973118 Root 335 : 135.014672323511775 Root 336 : 136.653990217200459 Root 337 : 136.702521366117452 Root 338 : 139.224289814231156 Root 339 : 139.645406380275205 Root 340 : 143.149699652932725 Root 341 : 143.219565163668420 Root 342 : 143.312270450793051 Root 343 : 143.668052455620625 Root 344 : 160.476834532197131 Root 345 : 184.123837586469165 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 -0.6439 -0.5128 -0.1204 0.0173 2 0.9840 -1.1720 -0.2695 0.0952 3 -1.0265 -0.8183 -0.1919 0.0921 4 -0.3558 0.3321 0.4863 0.0278 5 -0.4059 0.9269 -1.7787 0.2779 6 -0.3691 -0.2940 -0.0690 0.0200 7 -0.0540 0.0756 -0.0407 0.0009 8 -0.2065 -0.1645 -0.0386 0.0064 9 -0.0378 -0.0329 -0.0070 0.0002 10 0.3228 -0.4166 0.0486 0.0260 11 -0.1220 0.1378 0.0662 0.0036 12 -0.0340 -0.0278 -0.0065 0.0002 13 -0.1484 0.1968 -0.0454 0.0061 14 0.0670 0.0533 0.0125 0.0007 15 -0.0202 0.1692 -0.6118 0.0441 16 0.2749 -0.4870 0.6040 0.0793 17 -0.0613 -0.0491 -0.0123 0.0008 18 0.0431 -0.0262 -0.1134 0.0018 19 -0.2199 -0.1753 -0.0401 0.0097 20 0.1957 -0.0176 -0.9708 0.1207 21 -0.0036 -0.0031 -0.0006 0.0000 22 -0.0212 0.0209 0.0134 0.0001 23 -0.0357 -0.0303 -0.0070 0.0003 24 0.0957 -0.1185 -0.0060 0.0029 25 -0.0506 -0.0141 0.3315 0.0145 26 -0.0326 -0.0263 -0.0070 0.0002 27 0.0416 -0.0319 -0.0858 0.0013 28 0.0356 0.0283 0.0065 0.0003 29 -0.0680 -0.0598 -0.0071 0.0011 30 0.0245 -0.0186 0.0415 0.0004 31 0.2586 -0.2684 -0.2117 0.0258 32 -0.8070 -0.6445 -0.1521 0.1535 33 -0.1123 0.3699 -0.9748 0.1846 34 -0.1092 -0.0885 -0.0181 0.0036 35 0.0722 -0.1639 0.3193 0.0240 36 0.1299 -0.1096 -0.2274 0.0146 37 0.0510 0.0409 0.0091 0.0008 38 0.0105 0.0360 -0.2099 0.0084 39 -0.0503 -0.0400 -0.0093 0.0008 40 0.0357 0.0451 -0.3869 0.0296 41 -0.0705 -0.0565 -0.0108 0.0016 42 -0.0409 -0.0356 -0.0068 0.0006 43 0.2744 -0.4065 0.2643 0.0610 44 0.3628 -0.6001 0.6179 0.1743 45 0.3164 0.2528 0.0587 0.0335 46 -0.0676 0.0607 0.1023 0.0038 47 -0.3628 -0.2885 -0.0677 0.0449 48 -0.0008 -0.0328 0.1468 0.0047 49 -0.1149 0.1462 -0.0094 0.0072 50 -0.3686 -0.2936 -0.0689 0.0476 51 0.7272 -0.9015 -0.0497 0.2859 52 0.4657 0.3710 0.0871 0.0781 53 0.2176 0.1732 0.0407 0.0176 54 -0.4535 0.5946 -0.1065 0.1276 55 -0.0727 0.0976 -0.0272 0.0036 56 0.0126 0.0101 0.0023 0.0001 57 0.3274 -0.4626 0.2189 0.0898 58 0.1974 -0.3201 0.3061 0.0587 59 0.1186 0.0936 0.0227 0.0058 60 -0.0173 -0.0251 0.1984 0.0102 61 0.0582 0.0462 0.0109 0.0015 62 0.0820 -0.0550 -0.2048 0.0134 63 0.0270 0.0216 0.0042 0.0003 64 -0.0019 0.0390 -0.1559 0.0067 65 -0.2535 -0.2020 -0.0475 0.0279 66 0.2151 0.1715 0.0401 0.0205 67 -0.0463 0.1635 -0.4508 0.0617 68 -0.2416 0.0737 0.9777 0.2751 69 -0.2121 0.2139 0.2244 0.0388 70 0.5635 0.4486 0.1053 0.1466 71 0.0040 -0.0278 0.0973 0.0030 72 0.6144 -0.7553 -0.0679 0.2871 73 -0.3909 -0.3119 -0.0732 0.0777 74 0.2467 0.1964 0.0461 0.0315 75 0.0692 -0.1591 0.3077 0.0391 76 0.0619 -0.0133 -0.2727 0.0250 77 0.2194 0.1747 0.0413 0.0256 78 -0.2147 0.2173 0.2227 0.0462 79 -0.0272 0.0924 -0.2470 0.0234 80 0.1460 -0.0642 -0.5069 0.0946 81 0.0018 0.0017 0.0011 0.0000 82 0.1721 -0.1835 -0.1385 0.0277 83 -0.0253 -0.0206 -0.0050 0.0004 84 0.1212 -0.1383 -0.0646 0.0129 85 -0.3949 -0.3139 -0.0738 0.0883 86 -0.1799 -0.1440 -0.0342 0.0186 87 0.1480 -0.1485 -0.1536 0.0231 88 0.2694 0.2148 0.0506 0.0416 89 -0.1232 0.1143 0.1715 0.0199 90 -0.4389 -0.3495 -0.0821 0.1117 91 0.0133 -0.0157 -0.0221 0.0003 92 -0.1154 -0.0915 -0.0212 0.0078 93 0.0318 0.0247 0.0058 0.0006 94 0.1481 -0.1752 -0.0458 0.0195 95 -0.1733 0.1955 0.0943 0.0276 96 -0.6023 0.8191 -0.2672 0.4152 97 -0.0780 0.0898 0.0349 0.0060 98 -0.3216 -0.2561 -0.0602 0.0683 99 0.3286 -0.4266 0.0598 0.1176 100 0.0958 -0.1829 0.2662 0.0459 101 -0.1234 -0.0982 -0.0231 0.0104 102 0.1648 -0.2176 0.0452 0.0321 103 0.1201 -0.0477 -0.4386 0.0913 104 -0.3471 -0.2764 -0.0649 0.0893 105 0.1858 0.1480 0.0348 0.0265 106 -0.0135 0.0758 -0.2505 0.0317 107 -0.0531 -0.0418 -0.0103 0.0022 108 -0.0503 0.0856 -0.0948 0.0087 109 0.0690 -0.0356 -0.2172 0.0247 110 0.0249 -0.0256 -0.0220 0.0008 111 -0.1388 -0.1112 -0.0262 0.0151 112 0.1606 -0.1791 -0.0944 0.0313 113 0.0777 0.0618 0.0145 0.0047 114 0.0365 -0.0468 0.0042 0.0017 115 -0.0815 0.0717 0.1306 0.0144 116 0.0476 -0.0234 -0.1550 0.0136 117 -0.1246 -0.0992 -0.0233 0.0136 118 0.0577 -0.0733 0.0034 0.0047 119 -0.0393 -0.0313 -0.0074 0.0014 120 0.0178 -0.0064 -0.0680 0.0027 121 -0.1070 0.1485 -0.0602 0.0205 122 -0.0238 -0.0187 -0.0045 0.0005 123 -0.0440 0.0610 -0.0238 0.0035 124 -0.0087 -0.0071 -0.0016 0.0001 125 0.0346 -0.0575 0.0598 0.0045 126 0.0411 -0.0861 0.1469 0.0177 127 0.0593 0.0470 0.0111 0.0034 128 0.0286 -0.0367 0.0008 0.0013 129 -0.0592 -0.0472 -0.0111 0.0034 130 -0.0086 -0.0062 -0.0024 0.0001 131 -0.0191 0.0552 -0.1323 0.0123 132 -0.0992 0.1033 0.0906 0.0169 133 0.0493 0.0393 0.0092 0.0024 134 -0.0071 -0.0056 -0.0013 0.0000 135 0.0146 -0.0266 0.0350 0.0013 136 0.0246 0.0196 0.0047 0.0006 137 -0.0463 0.0473 0.0458 0.0039 138 -0.0547 0.0847 -0.0683 0.0090 139 -0.1028 -0.0820 -0.0193 0.0108 140 0.0830 -0.0917 -0.0525 0.0111 141 0.0250 -0.0208 -0.0449 0.0019 142 0.0045 0.0035 0.0009 0.0000 143 0.0201 -0.0301 0.0206 0.0011 144 -0.0006 -0.0004 -0.0003 0.0000 145 0.0091 0.0006 -0.0512 0.0017 146 -0.0007 -0.0005 -0.0002 0.0000 147 0.0010 -0.0027 0.0061 0.0000 148 -0.0150 -0.0119 -0.0028 0.0002 149 0.0013 0.0009 0.0008 0.0000 150 0.0073 -0.0287 0.0838 0.0051 151 -0.0323 0.0803 -0.1694 0.0235 152 0.0227 0.0181 0.0042 0.0006 153 -0.0225 0.0369 -0.0371 0.0021 154 -0.1533 -0.1221 -0.0287 0.0259 155 -0.0097 0.0099 0.0099 0.0002 156 -0.0964 -0.0768 -0.0180 0.0103 157 -0.2790 0.3634 -0.0557 0.1413 158 -0.1282 0.1997 -0.1645 0.0556 159 -0.0374 -0.0299 -0.0070 0.0016 160 -0.1140 -0.0908 -0.0213 0.0146 161 -0.0176 0.0185 0.0153 0.0006 162 -0.0467 0.1066 -0.2043 0.0379 163 0.0552 0.0440 0.0103 0.0035 164 -0.0445 -0.0354 -0.0083 0.0023 165 -0.1447 0.1597 0.0935 0.0383 166 -0.1479 0.1740 0.0495 0.0380 167 0.1247 -0.1919 0.1500 0.0524 168 0.0520 0.0415 0.0097 0.0032 169 0.2590 -0.3121 -0.0559 0.1189 170 -0.0154 -0.0122 -0.0029 0.0003 171 0.0524 -0.0666 0.0032 0.0051 172 0.0465 -0.0454 -0.0553 0.0052 173 -0.0150 -0.0119 -0.0028 0.0003 174 0.0555 0.0443 0.0104 0.0037 175 0.0305 -0.0347 -0.0155 0.0017 176 0.0229 -0.0358 0.0305 0.0020 177 0.0400 0.0318 0.0075 0.0019 178 0.1581 -0.1205 -0.3323 0.1087 179 -0.0066 -0.0069 0.0648 0.0031 180 -0.0074 -0.0059 -0.0014 0.0001 181 -0.2472 -0.1968 -0.0462 0.0746 182 -0.0055 0.0085 0.0053 0.0001 183 0.1245 0.0990 0.0232 0.0189 184 -0.2280 0.3336 -0.2013 0.1511 185 0.3141 -0.3514 -0.1830 0.1953 186 -0.0506 0.0684 -0.0204 0.0059 187 -0.0490 0.0720 -0.0444 0.0074 188 -0.2367 -0.1885 -0.0443 0.0730 189 0.0106 0.0084 0.0021 0.0001 190 0.0140 -0.0357 0.0775 0.0059 191 0.0368 -0.0659 0.0838 0.0101 192 0.0239 0.0190 0.0045 0.0008 193 0.0213 -0.0259 -0.0037 0.0009 194 -0.0448 0.0739 -0.0717 0.0103 195 0.0669 0.0525 0.0129 0.0061 196 0.1102 -0.1450 0.0287 0.0279 197 0.0617 0.0497 0.0116 0.0053 198 -0.1450 0.1662 0.0671 0.0437 199 0.0643 -0.0976 0.0692 0.0152 200 -0.0700 -0.0553 -0.0133 0.0067 201 0.0929 0.0739 0.0174 0.0119 202 0.1453 -0.2177 0.1498 0.0754 203 -0.1562 0.2132 -0.0725 0.0636 204 -0.0900 -0.0717 -0.0168 0.0115 205 0.0301 -0.0239 -0.0593 0.0043 206 -0.1502 0.1717 0.0725 0.0503 207 0.1393 0.1109 0.0260 0.0285 208 -0.1754 -0.1396 -0.0328 0.0456 209 -0.0585 0.0604 0.0560 0.0091 210 0.0348 0.0277 0.0065 0.0018 211 0.0142 -0.0285 0.0452 0.0027 212 0.0117 -0.0210 0.0271 0.0012 213 -0.0410 -0.0326 -0.0077 0.0026 214 -0.0104 0.0315 -0.0782 0.0068 215 -0.0618 -0.0492 -0.0116 0.0061 216 0.0141 0.0136 -0.1333 0.0173 217 0.0211 -0.0288 0.0100 0.0013 218 -0.0125 -0.0099 -0.0023 0.0003 219 0.0189 -0.0237 0.0000 0.0009 220 0.0432 -0.0750 0.0885 0.0162 221 0.0724 -0.0843 -0.0285 0.0140 222 0.0819 -0.0932 -0.0412 0.0193 223 0.0348 -0.0604 0.0710 0.0113 224 -0.0723 0.1219 -0.1327 0.0440 225 -0.1374 -0.1094 -0.0257 0.0369 226 -0.0740 0.1478 -0.2333 0.0959 227 -0.2625 0.3273 0.0101 0.2177 228 -0.0825 0.1070 -0.0140 0.0230 229 0.0344 0.0271 0.0065 0.0024 230 0.0108 -0.0184 0.0209 0.0011 231 0.1258 0.1002 0.0235 0.0330 232 -0.0545 0.0606 0.0334 0.0097 233 0.0064 0.0051 0.0012 0.0001 234 -0.0098 0.0094 0.0122 0.0004 235 0.0252 -0.0015 -0.1281 0.0228 236 -0.0166 -0.0132 -0.0031 0.0006 237 -0.1075 -0.0856 -0.0201 0.0261 238 0.1150 -0.1225 -0.0933 0.0502 239 0.0138 0.0470 -0.2738 0.1053 240 -0.0556 0.0653 0.0190 0.0111 241 0.0479 -0.0650 0.0207 0.0101 242 0.1130 -0.1246 -0.0737 0.0594 243 0.0066 0.0053 0.0012 0.0001 244 0.0105 -0.0135 0.0011 0.0005 245 0.0045 0.0036 0.0008 0.0001 246 -0.0211 0.0150 0.0489 0.0055 247 -0.0551 -0.0439 -0.0103 0.0091 248 0.0409 -0.0604 0.0387 0.0123 249 0.0070 -0.0006 -0.0348 0.0023 250 -0.0177 -0.0141 -0.0033 0.0009 251 -0.0077 -0.0062 -0.0015 0.0002 252 0.0050 0.0009 -0.0302 0.0017 253 0.0117 -0.0144 -0.0010 0.0006 254 -0.0188 -0.0150 -0.0035 0.0011 255 -0.0141 0.0183 -0.0026 0.0010 256 0.0399 0.0318 0.0075 0.0048 257 0.0393 -0.0517 0.0128 0.0080 258 0.0188 0.0159 0.0033 0.0011 259 -0.0164 0.0218 -0.0057 0.0014 260 0.1016 -0.1388 0.0491 0.0585 261 0.1175 0.0939 0.0218 0.0423 262 -0.0369 0.0190 0.1177 0.0285 263 0.0224 -0.0338 0.0241 0.0041 264 -0.0334 -0.0266 -0.0062 0.0035 265 0.0319 -0.0383 -0.0072 0.0047 266 0.0138 -0.0208 0.0146 0.0016 267 -0.0028 -0.0022 -0.0005 0.0000 268 0.0237 -0.0244 -0.0231 0.0032 269 0.0181 0.0144 0.0034 0.0010 270 0.0510 0.0406 0.0095 0.0082 271 -0.0289 0.0287 0.0325 0.0051 272 -0.0148 0.0221 -0.0149 0.0018 273 0.0181 -0.0627 0.1703 0.0644 274 -0.0117 0.0110 0.0160 0.0010 275 0.0197 0.0156 0.0037 0.0013 276 0.1528 0.1217 0.0286 0.0763 277 -0.0521 0.0801 -0.0622 0.0255 278 0.0283 0.0078 -0.1845 0.0685 279 0.0014 -0.0087 0.0294 0.0019 280 0.0112 0.0089 0.0021 0.0004 281 -0.0141 0.0298 -0.0514 0.0076 282 -0.0241 0.0217 0.0363 0.0048 283 0.0011 0.0009 0.0002 0.0000 284 0.0071 -0.0137 0.0201 0.0013 285 -0.0059 -0.0047 -0.0011 0.0001 286 0.0129 -0.0084 -0.0331 0.0029 287 -0.0233 -0.0186 -0.0044 0.0020 288 0.0234 -0.0404 0.0472 0.0095 289 -0.0049 -0.0039 -0.0009 0.0001 290 -0.0030 0.0084 -0.0199 0.0011 291 -0.0012 -0.0015 0.0128 0.0004 292 0.0120 -0.0127 -0.0099 0.0009 293 -0.0103 -0.0082 -0.0019 0.0004 294 0.0120 -0.0168 0.0076 0.0011 295 -0.0034 -0.0027 -0.0006 0.0000 296 -0.0034 0.0084 -0.0176 0.0009 297 0.0044 0.0035 0.0008 0.0001 298 0.0045 -0.0059 0.0009 0.0001 299 -0.0105 -0.0083 -0.0020 0.0004 300 0.0015 -0.0021 0.0009 0.0000 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0374 0.0298 0.0070 0.0414 2 -0.0730 0.0827 0.0379 0.1535 3 0.1310 0.1044 0.0245 0.2434 4 0.0590 -0.0694 -0.0195 0.0656 5 0.0214 -0.0719 0.1923 0.2854 6 0.0579 0.0461 0.0108 0.0283 7 -0.0149 0.0124 0.0293 0.0061 8 0.0706 0.0561 0.0131 0.0408 9 0.0236 0.0192 0.0045 0.0046 10 -0.0530 0.0619 0.0190 0.0335 11 0.0533 -0.0533 -0.0582 0.0429 12 0.0309 0.0248 0.0059 0.0075 13 0.0402 -0.0437 -0.0287 0.0200 14 -0.0611 -0.0486 -0.0114 0.0283 15 0.0063 -0.0345 0.1130 0.0569 16 -0.0670 0.1040 -0.0843 0.0851 17 0.0428 0.0340 0.0079 0.0113 18 0.0080 -0.0066 -0.0172 0.0015 19 0.0323 0.0257 0.0059 0.0064 20 -0.0265 0.0062 0.1154 0.0508 21 0.0192 0.0153 0.0037 0.0022 22 0.0003 0.0036 -0.0125 0.0006 23 0.0142 0.0113 0.0031 0.0012 24 -0.0198 0.0178 0.0294 0.0056 25 0.0175 -0.0140 -0.0345 0.0059 26 -0.0009 -0.0006 0.0000 0.0000 27 -0.0097 0.0067 0.0230 0.0023 28 0.0004 0.0003 0.0001 0.0000 29 0.0051 0.0057 -0.0011 0.0002 30 -0.0046 0.0074 -0.0141 0.0009 31 -0.0447 0.0457 0.0399 0.0180 32 0.1177 0.0940 0.0222 0.0731 33 0.0563 -0.1265 0.2374 0.2000 34 0.0712 0.0570 0.0124 0.0211 35 -0.0063 0.0348 -0.1192 0.0384 36 -0.0553 0.0496 0.0843 0.0310 37 -0.0200 -0.0161 -0.0036 0.0016 38 0.0412 -0.0808 0.1236 0.0565 39 -0.0143 -0.0114 -0.0027 0.0008 40 -0.0602 0.0356 0.1733 0.0804 41 0.0587 0.0463 0.0099 0.0131 42 0.0481 0.0386 0.0091 0.0088 43 -0.0313 0.0412 -0.0101 0.0063 44 -0.0728 0.1308 -0.1684 0.1131 45 -0.0879 -0.0702 -0.0163 0.0287 46 0.0421 -0.0327 -0.0856 0.0223 47 0.1478 0.1175 0.0275 0.0791 48 0.0100 0.0011 -0.0598 0.0079 49 0.0234 -0.0484 0.0817 0.0203 50 0.1749 0.1393 0.0327 0.1082 51 -0.2366 0.2843 0.0544 0.2919 52 -0.1621 -0.1291 -0.0303 0.0904 53 -0.0861 -0.0685 -0.0161 0.0247 54 0.1507 -0.1953 0.0259 0.1222 55 0.0247 -0.0346 0.0154 0.0040 56 -0.0145 -0.0116 -0.0027 0.0007 57 -0.1163 0.1473 -0.0052 0.0644 58 -0.0503 0.0756 -0.0520 0.0195 59 -0.0518 -0.0411 -0.0098 0.0079 60 0.0147 -0.0028 -0.0662 0.0081 61 -0.0303 -0.0241 -0.0056 0.0026 62 -0.0400 0.0196 0.1309 0.0329 63 -0.0154 -0.0123 -0.0025 0.0007 64 0.0030 -0.0183 0.0617 0.0071 65 0.1488 0.1185 0.0278 0.0631 66 -0.1579 -0.1259 -0.0295 0.0699 67 0.0198 -0.0700 0.1934 0.0714 68 0.1168 -0.0711 -0.3216 0.2012 69 0.0144 -0.0173 -0.0036 0.0008 70 -0.1603 -0.1276 -0.0300 0.0689 71 -0.0042 0.0183 -0.0553 0.0052 72 -0.2361 0.2873 0.0385 0.2061 73 0.1830 0.1459 0.0343 0.0817 74 -0.1536 -0.1223 -0.0287 0.0564 75 -0.0183 0.0635 -0.1726 0.0485 76 -0.0223 -0.0022 0.1277 0.0234 77 -0.1070 -0.0852 -0.0201 0.0266 78 0.0963 -0.0943 -0.1129 0.0424 79 0.0040 -0.0349 0.1266 0.0230 80 -0.0786 0.0395 0.2520 0.0945 81 0.0120 0.0094 0.0019 0.0003 82 -0.0332 0.0265 0.0645 0.0079 83 0.0024 0.0020 0.0006 0.0000 84 -0.0332 0.0336 0.0370 0.0047 85 0.1967 0.1565 0.0367 0.0845 86 0.0947 0.0757 0.0181 0.0195 87 -0.0579 0.0468 0.1075 0.0222 88 -0.1612 -0.1285 -0.0303 0.0562 89 0.0670 -0.0621 -0.0934 0.0220 90 0.1867 0.1487 0.0349 0.0744 91 0.0007 -0.0017 0.0108 0.0002 92 0.0474 0.0378 0.0087 0.0047 93 -0.0123 -0.0097 -0.0022 0.0003 94 -0.0353 0.0396 0.0204 0.0040 95 0.0563 -0.0660 -0.0204 0.0099 96 0.3305 -0.4460 0.1316 0.3850 97 0.0483 -0.0633 0.0112 0.0073 98 0.1751 0.1394 0.0327 0.0575 99 -0.1846 0.2315 0.0010 0.0972 100 -0.0029 0.0349 -0.1332 0.0209 101 0.0822 0.0654 0.0154 0.0122 102 -0.0892 0.1151 -0.0134 0.0227 103 -0.1155 0.0934 0.2198 0.0717 104 0.2076 0.1653 0.0388 0.0720 105 -0.1264 -0.1007 -0.0237 0.0258 106 -0.0114 -0.0067 0.0893 0.0078 107 0.0327 0.0258 0.0062 0.0017 108 0.0247 -0.0373 0.0262 0.0026 109 -0.0606 0.0444 0.1345 0.0227 110 0.0192 -0.0314 0.0300 0.0021 111 0.0831 0.0664 0.0157 0.0110 112 -0.0599 0.0555 0.0827 0.0128 113 -0.0508 -0.0405 -0.0095 0.0041 114 -0.0587 0.0839 -0.0435 0.0114 115 0.0255 -0.0090 -0.0981 0.0092 116 -0.0188 0.0127 0.0464 0.0023 117 0.0520 0.0414 0.0097 0.0038 118 -0.0470 0.0764 -0.0742 0.0112 119 -0.0333 -0.0265 -0.0062 0.0015 120 -0.0326 0.0333 0.0323 0.0026 121 0.1044 -0.1379 0.0290 0.0247 122 0.0108 0.0084 0.0020 0.0002 123 0.0332 -0.0434 0.0074 0.0024 124 -0.0131 -0.0103 -0.0025 0.0002 125 -0.0186 0.0321 -0.0371 0.0022 126 -0.0290 0.0566 -0.0861 0.0088 127 -0.0572 -0.0454 -0.0107 0.0042 128 -0.0195 0.0269 -0.0080 0.0009 129 0.0673 0.0535 0.0126 0.0058 130 0.0197 0.0157 0.0043 0.0005 131 -0.0217 0.0035 0.1000 0.0080 132 0.0796 -0.0860 -0.0593 0.0130 133 -0.0362 -0.0288 -0.0068 0.0016 134 -0.0016 -0.0013 -0.0003 0.0000 135 -0.0042 0.0083 -0.0131 0.0002 136 0.0012 0.0009 0.0002 0.0000 137 0.0448 -0.0508 -0.0230 0.0038 138 0.0440 -0.0638 0.0367 0.0054 139 0.0331 0.0264 0.0062 0.0013 140 -0.0324 0.0375 0.0137 0.0019 141 -0.0570 0.0686 0.0129 0.0058 142 -0.0024 -0.0018 -0.0005 0.0000 143 -0.0239 0.0320 -0.0087 0.0012 144 -0.0040 -0.0033 -0.0007 0.0000 145 0.0026 -0.0054 0.0093 0.0001 146 -0.0001 -0.0001 0.0000 0.0000 147 0.0002 0.0005 -0.0031 0.0000 148 0.0072 0.0057 0.0013 0.0001 149 -0.0019 -0.0015 -0.0007 0.0000 150 -0.0011 0.0147 -0.0564 0.0023 151 0.0092 -0.0430 0.1337 0.0135 152 -0.0109 -0.0086 -0.0020 0.0001 153 0.0033 -0.0104 0.0269 0.0006 154 0.1292 0.1029 0.0242 0.0187 155 -0.0052 0.0059 0.0023 0.0000 156 0.0639 0.0508 0.0119 0.0046 157 0.2816 -0.3642 0.0447 0.1433 158 0.1291 -0.1925 0.1292 0.0469 159 0.0044 0.0035 0.0008 0.0000 160 0.0866 0.0690 0.0162 0.0083 161 -0.0020 0.0133 -0.0463 0.0015 162 0.0507 -0.0952 0.1344 0.0193 163 -0.0554 -0.0441 -0.0104 0.0033 164 0.0411 0.0328 0.0077 0.0018 165 0.0763 -0.0791 -0.0715 0.0110 166 0.0831 -0.1036 -0.0033 0.0113 167 -0.0640 0.1004 -0.0854 0.0136 168 -0.0303 -0.0241 -0.0057 0.0010 169 -0.2142 0.2593 0.0414 0.0719 170 0.0107 0.0085 0.0020 0.0001 171 -0.0570 0.0692 0.0101 0.0051 172 -0.0351 0.0360 0.0344 0.0023 173 0.0093 0.0074 0.0017 0.0001 174 -0.0273 -0.0217 -0.0051 0.0008 175 -0.0099 0.0130 -0.0023 0.0002 176 -0.0055 0.0113 -0.0187 0.0003 177 -0.0179 -0.0143 -0.0034 0.0003 178 -0.1402 0.1087 0.2869 0.0698 179 0.0068 0.0029 -0.0486 0.0015 180 0.0047 0.0038 0.0009 0.0000 181 0.2283 0.1818 0.0427 0.0529 182 0.0113 -0.0151 -0.0080 0.0003 183 -0.1262 -0.1003 -0.0235 0.0161 184 0.2205 -0.3240 0.2005 0.1162 185 -0.3191 0.3501 0.2156 0.1576 186 0.0266 -0.0248 -0.0366 0.0015 187 0.0626 -0.0915 0.0543 0.0087 188 0.2711 0.2158 0.0507 0.0698 189 0.0168 0.0134 0.0031 0.0003 190 -0.0194 0.0323 -0.0340 0.0014 191 -0.0086 0.0190 -0.0351 0.0009 192 -0.0330 -0.0263 -0.0062 0.0010 193 -0.0231 0.0316 -0.0113 0.0009 194 0.0555 -0.0927 0.0943 0.0112 195 -0.0666 -0.0520 -0.0130 0.0040 196 -0.1236 0.1686 -0.0578 0.0255 197 -0.0651 -0.0525 -0.0122 0.0039 198 0.1610 -0.1930 -0.0381 0.0349 199 -0.0833 0.1191 -0.0602 0.0134 200 0.0438 0.0343 0.0084 0.0017 201 -0.0603 -0.0480 -0.0113 0.0033 202 -0.1780 0.2528 -0.1247 0.0596 203 0.1119 -0.1626 0.0941 0.0251 204 0.0827 0.0658 0.0154 0.0060 205 -0.0503 0.0456 0.0749 0.0053 206 0.1311 -0.1571 -0.0326 0.0217 207 -0.1056 -0.0840 -0.0197 0.0094 208 0.1457 0.1160 0.0272 0.0177 209 0.0506 -0.0607 -0.0122 0.0032 210 -0.0326 -0.0260 -0.0061 0.0009 211 -0.0163 0.0316 -0.0472 0.0017 212 -0.0041 -0.0043 0.0404 0.0008 213 0.1114 0.0887 0.0208 0.0099 214 0.0032 -0.0358 0.1350 0.0092 215 0.0801 0.0638 0.0150 0.0050 216 0.0115 -0.0520 0.1601 0.0133 217 -0.0341 0.0422 0.0030 0.0014 218 0.0206 0.0164 0.0039 0.0003 219 -0.0719 0.1021 -0.0500 0.0081 220 -0.0384 0.0822 -0.1449 0.0123 221 -0.0834 0.0810 0.1013 0.0099 222 -0.1122 0.1144 0.1130 0.0151 223 -0.0365 0.0518 -0.0252 0.0018 224 0.1023 -0.2102 0.3479 0.0670 225 0.3255 0.2592 0.0609 0.0671 226 -0.0572 0.0080 0.2722 0.0293 227 0.4055 -0.5037 -0.0236 0.1506 228 0.1537 -0.1939 0.0030 0.0219 229 -0.0338 -0.0266 -0.0063 0.0007 230 -0.0115 0.0163 -0.0083 0.0002 231 -0.1139 -0.0907 -0.0213 0.0077 232 0.0447 -0.0377 -0.0783 0.0034 233 -0.0169 -0.0135 -0.0032 0.0002 234 0.0188 -0.0158 -0.0330 0.0006 235 0.0113 -0.0643 0.2133 0.0165 236 0.0632 0.0503 0.0118 0.0022 237 0.2533 0.2017 0.0474 0.0352 238 -0.1881 0.2060 0.1289 0.0309 239 -0.0267 -0.0501 0.3559 0.0424 240 0.0807 -0.0848 -0.0702 0.0058 241 -0.0706 0.0973 -0.0367 0.0048 242 -0.0543 0.0723 -0.0175 0.0021 243 -0.0246 -0.0196 -0.0046 0.0003 244 -0.0462 0.0574 0.0023 0.0014 245 -0.0311 -0.0248 -0.0058 0.0004 246 0.0852 -0.0598 -0.2013 0.0128 247 0.2302 0.1833 0.0430 0.0220 248 -0.1632 0.2436 -0.1646 0.0280 249 -0.0381 0.0139 0.1450 0.0056 250 0.0740 0.0589 0.0137 0.0022 251 0.0318 0.0254 0.0060 0.0004 252 -0.0277 0.0069 0.1184 0.0036 253 -0.0347 0.0474 -0.0167 0.0009 254 0.0598 0.0476 0.0112 0.0015 255 0.0941 -0.1260 0.0344 0.0063 256 -0.1830 -0.1459 -0.0342 0.0137 257 -0.0252 0.0298 0.0070 0.0004 258 -0.0100 -0.0083 -0.0021 0.0000 259 -0.0142 0.0329 -0.0639 0.0013 260 -0.1919 0.3113 -0.3005 0.0545 261 -0.0764 -0.0617 -0.0137 0.0024 262 -0.0666 0.1508 -0.2870 0.0266 263 -0.0215 0.0368 -0.0414 0.0008 264 0.1278 0.1019 0.0239 0.0065 265 -0.1260 0.1506 0.0317 0.0094 266 -0.0471 0.0669 -0.0328 0.0018 267 0.0128 0.0102 0.0024 0.0001 268 -0.0933 0.0922 0.1071 0.0068 269 -0.0864 -0.0687 -0.0161 0.0029 270 -0.2061 -0.1641 -0.0385 0.0167 271 0.1213 -0.1261 -0.1118 0.0101 272 0.0452 -0.0548 -0.0082 0.0012 273 0.0057 0.0298 -0.1571 0.0059 274 0.0355 -0.0432 -0.0060 0.0007 275 -0.0584 -0.0465 -0.0109 0.0013 276 -0.1756 -0.1398 -0.0328 0.0117 277 0.2530 -0.3759 0.2477 0.0605 278 -0.0260 0.0256 0.0301 0.0005 279 -0.0289 0.0697 -0.1423 0.0057 280 -0.0278 -0.0221 -0.0052 0.0003 281 0.0488 -0.1239 0.2666 0.0194 282 0.0055 0.0275 -0.1467 0.0049 283 -0.0092 -0.0073 -0.0017 0.0000 284 -0.0406 0.0780 -0.1148 0.0046 285 0.0547 0.0436 0.0102 0.0011 286 -0.0452 0.0216 0.1493 0.0051 287 0.0853 0.0679 0.0160 0.0025 288 -0.1110 0.1968 -0.2441 0.0228 289 0.0205 0.0163 0.0039 0.0001 290 0.0321 -0.0727 0.1379 0.0050 291 0.0253 -0.0057 -0.1109 0.0026 292 -0.0683 0.0742 0.0492 0.0025 293 0.0389 0.0310 0.0073 0.0005 294 -0.0538 0.0739 -0.0272 0.0018 295 0.0316 0.0252 0.0059 0.0003 296 0.0314 -0.0760 0.1558 0.0060 297 -0.0562 -0.0448 -0.0105 0.0010 298 -0.0255 0.0408 -0.0369 0.0007 299 0.0713 0.0568 0.0133 0.0016 300 -0.0022 -0.0050 0.0333 0.0002 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.8604 -0.9724 -0.4600 2 0.8713 0.7979 -0.0636 3 0.1913 -0.0172 -0.9479 4 -0.3604 -0.3405 0.1227 5 0.2504 0.7264 0.2437 6 -0.1604 0.2400 -0.1649 7 0.0423 0.1142 -0.0265 8 -0.0163 0.0893 -0.2948 9 0.0817 -0.0485 -0.2336 10 -0.0663 -0.0003 -0.1814 11 -0.0478 -0.1977 0.1373 12 0.0204 -0.0120 -0.0579 13 0.1384 0.0313 0.1454 14 0.1542 -0.1978 0.0179 15 0.1978 0.4671 0.1317 16 -0.1877 -0.3803 -0.3200 17 0.1030 -0.0786 -0.2192 18 -0.0396 -0.0770 0.0119 19 0.1669 -0.1703 -0.1752 20 0.6270 0.8154 0.1003 21 -0.0750 0.0766 0.0742 22 0.1399 0.0705 0.0110 23 0.1093 -0.1064 -0.1690 24 0.0741 0.1400 -0.0348 25 -0.2020 -0.2552 0.0006 26 0.0719 -0.0613 -0.1188 27 -0.0055 0.0590 -0.0190 28 0.0130 -0.0043 -0.0508 29 0.1480 -0.0944 -0.2171 30 0.1296 0.0962 0.0386 31 0.1695 0.2453 -0.0917 32 0.1854 -0.0674 -0.6966 33 0.3178 0.9037 0.4060 34 0.1079 -0.0630 -0.3370 35 -0.2617 -0.5336 -0.1425 36 0.2210 0.4070 -0.0947 37 -0.0833 0.0508 0.2332 38 -0.0654 0.2866 0.2089 39 -0.0210 -0.0204 0.1982 40 0.5323 0.8973 0.0028 41 0.1144 -0.1615 0.0375 42 0.1286 -0.1316 -0.1352 43 -0.2362 -0.2145 -0.1573 44 -0.6404 -0.9713 -0.4776 45 -0.1300 -0.0180 0.7770 46 -0.1894 -0.3854 0.0541 47 0.2614 -0.1069 -0.9447 48 0.1032 -0.0814 0.0169 49 0.3472 0.5001 0.1974 50 0.3810 -0.2231 -1.0883 51 0.6409 0.6595 -0.6591 52 -0.3816 0.1576 1.3685 53 -0.1956 0.0719 0.7392 54 -0.3495 -0.2071 0.4701 55 -0.5858 -0.4244 -0.0155 56 -0.2623 0.1211 0.8839 57 -0.0275 -0.0362 -0.4088 58 0.0269 -0.1209 -0.2020 59 0.0174 -0.0541 0.1366 60 0.1946 -0.0264 0.0441 61 0.0936 -0.0723 -0.1886 62 0.4650 0.7292 0.0335 63 0.0443 -0.0475 -0.0245 64 0.1064 0.2545 0.0708 65 -0.0717 0.1429 -0.2255 66 -0.3708 0.2266 1.0168 67 -0.1414 0.4168 0.1645 68 -0.2799 -1.1042 0.1424 69 0.3205 0.2453 0.1074 70 -0.0059 -0.1044 0.4754 71 0.1855 -0.0039 -0.0155 72 -0.4006 -0.2136 -0.8623 73 -0.1158 0.1839 -0.1659 74 0.0398 -0.1254 0.3212 75 0.0689 -0.4181 -0.1612 76 -0.1211 0.2534 -0.0166 77 0.0611 -0.1332 0.2394 78 0.0042 -0.3060 0.2593 79 -0.0677 0.2931 0.0829 80 -0.2765 0.4702 -0.1600 81 0.0049 -0.0092 0.0126 82 -0.2119 0.0079 -0.1124 83 -0.1065 0.0919 0.1778 84 -0.0416 0.0689 -0.0989 85 -0.2187 0.2823 -0.0328 86 -0.1542 0.1888 0.0206 87 -0.1080 0.2077 -0.1492 88 -0.0670 -0.0280 0.4756 89 -0.1809 -0.4000 0.1361 90 -0.0154 0.1188 -0.4233 91 -0.0001 0.0296 0.0046 92 -0.0035 0.0285 -0.1049 93 0.0177 -0.0186 -0.0160 94 -0.0506 0.0156 -0.1179 95 0.0695 -0.0006 0.1938 96 0.0804 0.4247 1.2372 97 -0.0376 0.0008 0.1664 98 -0.1689 0.2707 -0.2494 99 -0.0993 -0.0764 -0.6530 100 0.0181 -0.3507 -0.0923 101 -0.0976 0.1147 0.0339 102 -0.1297 -0.1400 -0.3398 103 -0.2158 0.4306 -0.2963 104 -0.1683 0.2745 -0.2689 105 0.0868 -0.1565 0.2022 106 0.0903 0.3165 0.0351 107 0.0580 -0.0335 -0.1681 108 -0.0667 0.0189 0.0899 109 -0.1034 0.2863 -0.1411 110 -0.1626 -0.0469 0.0560 111 0.1362 -0.0720 -0.4196 112 0.1148 0.3186 -0.1303 113 0.0321 -0.0510 0.0453 114 -0.2134 -0.2891 -0.2698 115 0.0829 -0.2029 0.0402 116 -0.0975 0.0495 -0.0530 117 -0.0055 0.0335 -0.1132 118 -0.3497 -0.4818 -0.2748 119 -0.0527 -0.0478 0.4851 120 0.1466 0.2053 -0.0638 121 0.0400 0.1112 0.3854 122 0.0386 -0.0223 -0.1110 123 -0.0197 0.0047 0.1155 124 0.0187 -0.0137 -0.0421 125 0.0420 -0.0683 -0.0801 126 -0.0517 -0.2771 -0.1648 127 -0.0044 -0.0559 0.2605 128 -0.0118 -0.0311 -0.0767 129 -0.0101 0.0949 -0.3503 130 0.0494 0.0072 -0.2741 131 0.2157 0.4461 0.0323 132 -0.0447 -0.1980 0.2274 133 0.0149 -0.0357 0.0723 134 0.0110 -0.0106 -0.0137 135 0.0078 -0.0298 -0.0214 136 -0.0164 0.0122 0.0358 137 -0.0202 -0.0790 0.1354 138 0.0513 0.1415 0.1845 139 0.0062 0.0223 -0.1281 140 0.0121 0.0470 -0.1004 141 -0.0493 -0.0039 -0.1971 142 0.0201 -0.0136 -0.0509 143 -0.0703 -0.0798 -0.1010 144 0.0647 -0.0421 -0.1598 145 0.2031 0.1874 0.0532 146 0.0009 -0.0004 -0.0030 147 -0.0003 -0.0086 -0.0014 148 0.0105 -0.0038 -0.0398 149 0.0072 -0.0091 -0.0016 150 0.0489 -0.1156 -0.0310 151 -0.1719 0.2296 0.0857 152 0.0072 -0.0159 0.0293 153 -0.0465 0.0367 0.0199 154 -0.0928 0.1749 -0.2483 155 0.0109 0.0151 -0.0142 156 -0.0349 0.0790 -0.1497 157 0.2774 0.3435 1.0498 158 0.3732 0.6511 0.5972 159 -0.0558 0.0805 -0.0447 160 -0.1714 0.1354 0.3401 161 0.0198 -0.1111 -0.0328 162 -0.2759 0.1485 0.2092 163 0.0320 -0.0708 0.1304 164 -0.0824 0.0809 0.0961 165 0.0471 -0.1585 0.2255 166 0.0582 0.0372 0.2948 167 0.0163 -0.2211 -0.2721 168 0.0046 -0.0133 0.0325 169 -0.3735 -0.1840 -0.7803 170 0.1000 -0.0696 -0.2385 171 -0.0277 0.0058 -0.1947 172 0.0106 0.1028 -0.0966 173 0.0698 -0.0530 -0.1477 174 0.0642 -0.0468 -0.1438 175 0.2554 0.1970 0.0120 176 0.0145 -0.0398 -0.0283 177 0.0204 -0.0315 0.0254 178 -0.4404 0.4355 -0.3803 179 0.0426 -0.0993 0.0002 180 0.0164 -0.0085 -0.0514 181 -0.2817 0.3408 0.0558 182 0.0647 0.0272 0.0501 183 0.1369 -0.1685 -0.0191 184 -0.0666 0.4964 0.8754 185 -0.8128 -0.0564 -1.1113 186 -0.0378 -0.1303 0.0610 187 0.0009 0.1495 0.2508 188 -0.2973 0.3767 -0.0145 189 -0.0256 0.0267 0.0224 190 -0.0544 -0.1366 -0.0986 191 -0.0057 -0.1007 -0.0531 192 0.0529 -0.0467 -0.0839 193 0.0457 0.0056 -0.0782 194 0.2548 0.4626 0.3029 195 -0.1121 0.0569 0.3342 196 -0.1765 -0.2988 -0.4947 197 -0.1313 0.0787 0.3689 198 -0.0929 -0.1787 0.5113 199 -0.0548 -0.2086 -0.3369 200 0.0012 0.0302 -0.1298 201 -0.0024 -0.0382 0.1749 202 -0.1578 -0.4674 -0.7222 203 0.0909 0.3303 0.4625 204 -0.0142 0.0681 -0.2144 205 -0.0388 0.1743 -0.1321 206 0.1396 0.0218 0.4565 207 0.0337 -0.1029 0.2579 208 -0.1360 0.2086 -0.1611 209 -0.0781 -0.0957 0.1517 210 0.0238 -0.0386 0.0367 211 0.0294 -0.1060 -0.0811 212 0.0439 0.1456 0.0200 213 -0.0869 0.1670 -0.2463 214 0.0609 0.4185 0.1094 215 -0.1355 0.1403 0.1275 216 -0.0319 0.4135 0.1367 217 -0.0856 -0.0600 -0.1316 218 -0.0376 0.0247 0.0961 219 -0.1931 -0.2907 -0.3158 220 -0.0010 -0.3978 -0.2254 221 -0.2554 0.0741 -0.2698 222 -0.3286 0.0479 -0.3750 223 -0.1348 -0.1763 -0.1670 224 -0.3496 0.6749 0.5105 225 -0.4201 0.4853 0.1795 226 -0.4951 0.3516 -0.1144 227 0.6358 0.4416 1.4992 228 0.2007 0.1681 0.5688 229 0.0161 -0.0296 0.0370 230 -0.0017 -0.0243 -0.0450 231 0.0721 -0.1148 0.1030 232 0.1871 -0.0656 0.1383 233 0.0273 -0.0284 -0.0247 234 0.0901 -0.0186 0.0602 235 -0.3255 0.3253 0.1154 236 -0.1021 0.1087 0.0835 237 -0.3651 0.3907 0.2884 238 -0.4521 -0.0068 -0.6489 239 -0.5096 0.5696 0.0420 240 0.2647 0.0185 0.2820 241 -0.0433 -0.1350 -0.2746 242 -0.0879 -0.1179 -0.2145 243 -0.0443 0.0238 0.1356 244 0.1028 0.0882 -0.1381 245 -0.0541 0.0283 0.1685 246 -0.5318 -0.9751 0.0644 247 0.4087 -0.2174 -1.2596 248 0.0677 -0.3971 -0.6549 249 0.3419 0.6694 0.0258 250 0.1308 -0.0700 -0.4042 251 0.0568 -0.0301 -0.1747 252 0.2708 0.5401 0.0318 253 0.0440 -0.0106 -0.1217 254 0.1062 -0.0563 -0.3273 255 -0.1485 -0.0242 0.3172 256 -0.3238 0.1715 1.0009 257 0.0252 0.0395 -0.0765 258 -0.0133 0.0022 0.0574 259 -0.0442 -0.2102 -0.0985 260 -0.1496 -0.9423 -0.8806 261 -0.1402 0.0697 0.4676 262 -0.3496 -1.0645 -0.4782 263 0.0082 -0.1068 -0.0992 264 0.2283 -0.1216 -0.7017 265 0.3271 0.3474 -0.3513 266 0.0484 -0.0515 -0.1745 267 0.0227 -0.0118 -0.0702 268 0.3923 0.6055 -0.1796 269 -0.1510 0.0798 0.4701 270 -0.3680 0.1969 1.1307 271 -0.4602 -0.6726 0.2597 272 -0.1083 -0.1088 0.1299 273 0.0489 -0.3915 -0.0725 274 -0.0830 -0.0825 0.1031 275 -0.1110 0.0616 0.3317 276 0.1550 -0.2372 0.1816 277 -0.1151 0.5870 1.0086 278 0.0159 0.0953 -0.0673 279 -0.1927 -0.5435 -0.2270 280 -0.0502 0.0271 0.1527 281 0.3768 1.0305 0.4101 282 0.2180 -0.2285 -0.0346 283 -0.0169 0.0092 0.0512 284 -0.1081 -0.4007 -0.2338 285 0.1015 -0.0558 -0.3049 286 0.3621 0.6974 0.0084 287 0.1523 -0.0815 -0.4671 288 -0.1888 -0.8191 -0.5745 289 0.0374 -0.0200 -0.1139 290 0.1758 0.5179 0.2320 291 -0.2529 -0.5053 -0.0316 292 0.2321 0.3198 -0.1599 293 0.0680 -0.0358 -0.2114 294 0.0717 -0.0175 -0.1891 295 0.0563 -0.0300 -0.1729 296 0.2075 0.5921 0.2470 297 -0.1019 0.0550 0.3111 298 -0.0097 -0.1089 -0.1135 299 0.1272 -0.0678 -0.3913 300 0.0647 0.1427 0.0259 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0321 -0.0289 -0.0032 0.0203 2 -0.0636 0.0660 -0.0024 -0.1071 3 0.0251 -0.0018 -0.0232 0.1619 4 -0.0213 0.0237 -0.0024 -0.0302 5 0.0053 -0.0522 0.0469 -0.0388 6 -0.0093 0.0111 -0.0018 -0.0094 7 -0.0006 0.0014 -0.0008 0.0078 8 -0.0011 0.0050 -0.0039 -0.0125 9 0.0019 -0.0009 -0.0010 -0.0839 10 0.0035 0.0000 -0.0034 0.0853 11 -0.0025 0.0105 -0.0080 0.0182 12 0.0006 -0.0003 -0.0003 -0.0152 13 0.0056 -0.0014 -0.0042 0.0360 14 -0.0094 0.0096 -0.0002 -0.0249 15 0.0013 -0.0161 0.0149 0.0048 16 0.0126 -0.0395 0.0270 0.0143 17 0.0044 -0.0027 -0.0017 0.0093 18 -0.0003 0.0005 -0.0002 -0.0155 19 0.0054 -0.0044 -0.0010 -0.0301 20 -0.0166 0.0051 0.0116 -0.0045 21 -0.0014 0.0012 0.0003 0.0098 22 0.0000 0.0003 -0.0001 0.2035 23 0.0016 -0.0012 -0.0005 -0.2121 24 -0.0015 0.0025 -0.0010 0.0061 25 -0.0035 0.0036 0.0000 0.0105 26 -0.0001 0.0000 0.0000 -0.0329 27 0.0001 0.0004 -0.0004 0.0123 28 0.0000 0.0000 0.0000 -0.0028 29 0.0007 -0.0005 0.0002 0.5225 30 -0.0006 0.0007 -0.0005 -0.5093 31 -0.0076 0.0112 -0.0037 -0.0078 32 0.0218 -0.0063 -0.0155 0.0175 33 0.0179 -0.1143 0.0964 0.0016 34 0.0077 -0.0036 -0.0042 -0.0832 35 0.0016 -0.0185 0.0170 0.0787 36 -0.0122 0.0202 -0.0080 -0.0030 37 0.0017 -0.0008 -0.0008 0.0192 38 -0.0027 -0.0231 0.0258 -0.0103 39 0.0003 0.0002 -0.0005 -0.0035 40 -0.0321 0.0320 0.0005 0.3106 41 0.0067 -0.0075 0.0004 -0.3168 42 0.0062 -0.0051 -0.0012 -0.1012 43 0.0074 -0.0088 0.0016 0.1082 44 0.0466 -0.1271 0.0804 -0.0101 45 0.0114 0.0013 -0.0127 -0.0090 46 -0.0080 0.0126 -0.0046 0.0082 47 0.0386 -0.0126 -0.0260 0.0469 48 0.0010 -0.0001 -0.0010 -0.0483 49 0.0081 -0.0242 0.0161 0.0225 50 0.0666 -0.0311 -0.0356 -0.0090 51 -0.1516 0.1875 -0.0359 0.0044 52 0.0619 -0.0204 -0.0415 -0.0004 53 0.0168 -0.0049 -0.0119 0.0024 54 -0.0527 0.0405 0.0122 -0.0006 55 -0.0145 0.0147 -0.0002 -0.0176 56 0.0038 -0.0014 -0.0024 0.0097 57 0.0032 -0.0053 0.0021 0.0011 58 -0.0014 -0.0091 0.0105 0.0055 59 -0.0009 0.0022 -0.0013 -0.0098 60 0.0029 0.0001 -0.0029 0.0037 61 -0.0028 0.0017 0.0011 -0.0201 62 -0.0186 0.0143 0.0044 0.0321 63 -0.0007 0.0006 0.0001 -0.0204 64 0.0003 -0.0047 0.0044 0.0199 65 -0.0107 0.0169 -0.0063 -0.0034 66 0.0586 -0.0285 -0.0299 0.0564 67 -0.0028 -0.0292 0.0318 -0.0880 68 -0.0327 0.0786 -0.0458 0.0288 69 0.0046 -0.0042 -0.0004 -0.0165 70 0.0009 0.0133 -0.0142 0.0135 71 -0.0008 -0.0001 0.0009 -0.0013 72 0.0946 -0.0614 -0.0332 0.0104 73 -0.0212 0.0268 -0.0057 -0.0117 74 -0.0061 0.0153 -0.0092 -0.0007 75 -0.0013 -0.0266 0.0278 -0.0003 76 0.0027 -0.0006 -0.0021 0.0094 77 -0.0065 0.0113 -0.0048 -0.0071 78 0.0004 0.0289 -0.0293 -0.0011 79 -0.0003 -0.0102 0.0105 0.0000 80 0.0217 0.0186 -0.0403 -0.0008 81 0.0001 -0.0001 0.0000 -0.0022 82 0.0070 0.0002 -0.0073 -0.0026 83 -0.0003 0.0002 0.0001 0.0148 84 0.0014 0.0023 -0.0037 0.0170 85 -0.0430 0.0442 -0.0012 -0.0196 86 -0.0146 0.0143 0.0004 0.0276 87 0.0063 0.0097 -0.0160 -0.0299 88 0.0108 0.0036 -0.0144 -0.0010 89 -0.0121 0.0248 -0.0127 0.0011 90 -0.0029 0.0177 -0.0148 -0.0037 91 0.0000 0.0000 0.0000 -0.0001 92 -0.0002 0.0011 -0.0009 -0.0006 93 -0.0002 0.0002 0.0000 -0.0008 94 0.0018 0.0006 -0.0024 0.0022 95 0.0039 0.0000 -0.0040 -0.0010 96 0.0266 -0.1894 0.1628 -0.0001 97 -0.0018 -0.0001 0.0019 -0.0002 98 -0.0296 0.0377 -0.0082 0.0013 99 0.0183 -0.0177 -0.0007 -0.0003 100 -0.0001 -0.0122 0.0123 0.0003 101 -0.0080 0.0075 0.0005 -0.0007 102 0.0116 -0.0161 0.0046 -0.0001 103 0.0249 0.0402 -0.0651 0.0004 104 -0.0349 0.0454 -0.0104 -0.0001 105 -0.0110 0.0158 -0.0048 0.0000 106 -0.0010 -0.0021 0.0031 0.0002 107 0.0019 -0.0009 -0.0010 -0.0041 108 -0.0016 -0.0007 0.0024 0.0013 109 0.0063 0.0127 -0.0190 0.0001 110 -0.0031 0.0015 0.0017 0.0115 111 0.0113 -0.0048 -0.0066 -0.0191 112 -0.0069 0.0177 -0.0108 0.0106 113 -0.0016 0.0021 -0.0004 -0.0002 114 0.0125 -0.0242 0.0117 -0.0001 115 0.0021 0.0018 -0.0039 -0.0001 116 0.0018 0.0006 -0.0025 -0.0001 117 -0.0003 0.0014 -0.0011 0.0000 118 0.0164 -0.0368 0.0204 0.0002 119 0.0018 0.0013 -0.0030 -0.0003 120 -0.0048 0.0068 -0.0021 -0.0002 121 0.0042 -0.0153 0.0112 -0.0004 122 0.0004 -0.0002 -0.0002 0.0011 123 -0.0007 -0.0002 0.0009 -0.0007 124 -0.0002 0.0001 0.0001 0.0001 125 -0.0008 -0.0022 0.0030 -0.0001 126 0.0015 -0.0157 0.0142 0.0002 127 0.0003 0.0025 -0.0028 -0.0003 128 0.0002 -0.0008 0.0006 0.0012 129 -0.0007 0.0051 -0.0044 -0.0005 130 0.0010 0.0001 -0.0012 -0.0282 131 -0.0047 0.0016 0.0032 0.0302 132 -0.0036 0.0170 -0.0135 -0.0025 133 -0.0005 0.0010 -0.0005 0.0001 134 0.0000 0.0000 0.0000 0.0002 135 0.0000 -0.0002 0.0003 0.0001 136 0.0000 0.0000 0.0000 -0.0004 137 -0.0009 0.0040 -0.0031 -0.0001 138 0.0023 -0.0090 0.0068 0.0000 139 0.0002 0.0006 -0.0008 -0.0002 140 -0.0004 0.0018 -0.0014 0.0000 141 0.0028 -0.0003 -0.0025 -0.0002 142 0.0000 0.0000 0.0000 -0.0001 143 0.0017 -0.0026 0.0009 -0.0002 144 -0.0003 0.0001 0.0001 -0.0015 145 0.0005 -0.0010 0.0005 0.0018 146 0.0000 0.0000 0.0000 0.0000 147 0.0000 0.0000 0.0000 0.0000 148 0.0001 0.0000 -0.0001 0.0000 149 0.0000 0.0000 0.0000 0.0002 150 -0.0001 -0.0017 0.0018 -0.0004 151 -0.0016 -0.0099 0.0115 0.0002 152 -0.0001 0.0001 -0.0001 0.0002 153 -0.0002 -0.0004 0.0005 -0.0003 154 -0.0120 0.0180 -0.0060 0.0000 155 -0.0001 0.0001 0.0000 -0.0001 156 -0.0022 0.0040 -0.0018 0.0001 157 0.0781 -0.1251 0.0470 -0.0004 158 0.0482 -0.1253 0.0771 -0.0002 159 -0.0002 0.0003 0.0000 0.0005 160 -0.0149 0.0093 0.0055 0.0004 161 0.0000 -0.0015 0.0015 -0.0001 162 -0.0140 -0.0141 0.0281 -0.0003 163 -0.0018 0.0031 -0.0014 0.0002 164 -0.0034 0.0027 0.0007 0.0000 165 0.0036 0.0125 -0.0161 0.0001 166 0.0048 -0.0039 -0.0010 0.0002 167 -0.0010 -0.0222 0.0232 -0.0001 168 -0.0001 0.0003 -0.0002 -0.0006 169 0.0800 -0.0477 -0.0323 -0.0004 170 0.0011 -0.0006 -0.0005 -0.0011 171 0.0016 0.0004 -0.0020 0.0012 172 -0.0004 0.0037 -0.0033 0.0013 173 0.0006 -0.0004 -0.0003 -0.0001 174 -0.0018 0.0010 0.0007 0.0002 175 -0.0025 0.0026 0.0000 0.0002 176 -0.0001 -0.0005 0.0005 0.0001 177 -0.0004 0.0004 -0.0001 -0.0002 178 0.0618 0.0473 -0.1091 -0.0010 179 0.0003 -0.0003 0.0000 -0.0005 180 0.0001 0.0000 0.0000 0.0002 181 -0.0643 0.0620 0.0024 0.0035 182 0.0007 -0.0004 -0.0004 -0.0179 183 -0.0173 0.0169 0.0004 0.0146 184 -0.0147 -0.1608 0.1755 0.0000 185 0.2594 -0.0197 -0.2396 0.0002 186 -0.0010 0.0032 -0.0022 0.0000 187 0.0001 -0.0137 0.0136 0.0004 188 -0.0806 0.0813 -0.0007 -0.0003 189 -0.0004 0.0004 0.0001 -0.0005 190 0.0011 -0.0044 0.0034 0.0004 191 0.0000 -0.0019 0.0019 -0.0001 192 -0.0017 0.0012 0.0005 0.0001 193 -0.0011 0.0002 0.0009 -0.0001 194 0.0141 -0.0429 0.0286 -0.0293 195 0.0075 -0.0030 -0.0043 0.0326 196 0.0218 -0.0504 0.0286 0.0082 197 0.0085 -0.0041 -0.0045 -0.0187 198 -0.0150 0.0345 -0.0195 0.0073 199 0.0046 -0.0249 0.0203 -0.0008 200 0.0001 0.0010 -0.0011 0.0006 201 0.0001 0.0018 -0.0020 0.0003 202 0.0281 -0.1182 0.0901 -0.0003 203 0.0102 -0.0537 0.0435 0.0000 204 -0.0012 0.0045 -0.0033 0.0002 205 0.0020 0.0079 -0.0099 -0.0002 206 0.0183 -0.0034 -0.0149 0.0004 207 -0.0036 0.0086 -0.0051 -0.0006 208 -0.0198 0.0242 -0.0044 -0.0012 209 -0.0039 0.0058 -0.0019 0.0015 210 -0.0008 0.0010 -0.0002 -0.0001 211 -0.0005 -0.0034 0.0038 0.0002 212 -0.0002 -0.0006 0.0008 0.0000 213 -0.0097 0.0148 -0.0051 0.0001 214 0.0002 -0.0150 0.0148 0.0001 215 -0.0109 0.0089 0.0019 -0.0003 216 -0.0004 -0.0215 0.0219 0.0003 217 0.0029 -0.0025 -0.0004 -0.0001 218 -0.0008 0.0004 0.0004 -0.0001 219 0.0139 -0.0297 0.0158 0.0001 220 0.0000 -0.0327 0.0327 -0.0001 221 0.0213 0.0060 -0.0273 0.0000 222 0.0369 0.0055 -0.0424 0.0000 223 0.0049 -0.0091 0.0042 0.0000 224 -0.0358 -0.1419 0.1776 0.0000 225 -0.1367 0.1258 0.0109 0.0000 226 0.0283 0.0028 -0.0311 0.0000 227 0.2579 -0.2224 -0.0355 0.0002 228 0.0308 -0.0326 0.0017 -0.0012 229 -0.0005 0.0008 -0.0002 0.0009 230 0.0000 -0.0004 0.0004 0.0000 231 -0.0082 0.0104 -0.0022 -0.0003 232 0.0084 0.0025 -0.0108 0.0004 233 -0.0005 0.0004 0.0001 0.0000 234 0.0017 0.0003 -0.0020 0.0000 235 -0.0037 -0.0209 0.0246 0.0000 236 -0.0065 0.0055 0.0010 -0.0001 237 -0.0925 0.0788 0.0137 -0.0001 238 0.0850 -0.0014 -0.0836 0.0002 239 0.0136 -0.0285 0.0149 -0.0001 240 0.0214 -0.0016 -0.0198 0.0000 241 0.0031 -0.0131 0.0101 0.0000 242 0.0048 -0.0085 0.0037 0.0000 243 0.0011 -0.0005 -0.0006 0.0000 244 -0.0047 0.0051 -0.0003 0.0000 245 0.0017 -0.0007 -0.0010 0.0000 246 -0.0453 0.0583 -0.0130 0.0000 247 0.0941 -0.0398 -0.0542 0.0000 248 -0.0110 -0.0967 0.1078 0.0000 249 -0.0130 0.0093 0.0037 0.0000 250 0.0097 -0.0041 -0.0055 0.0000 251 0.0018 -0.0008 -0.0010 0.0000 252 -0.0075 0.0037 0.0038 0.0000 253 -0.0015 -0.0005 0.0020 0.0000 254 0.0063 -0.0027 -0.0037 0.0000 255 -0.0140 0.0030 0.0109 -0.0001 256 0.0593 -0.0250 -0.0342 0.0007 257 -0.0006 0.0012 -0.0005 0.0004 258 0.0001 0.0000 -0.0001 -0.0007 259 0.0006 -0.0069 0.0063 0.0001 260 0.0287 -0.2934 0.2646 -0.0010 261 0.0107 -0.0043 -0.0064 0.0021 262 0.0233 -0.1605 0.1372 -0.0016 263 -0.0002 -0.0039 0.0041 0.0000 264 0.0292 -0.0124 -0.0168 0.0000 265 -0.0412 0.0523 -0.0111 0.0000 266 -0.0023 -0.0034 0.0057 0.0000 267 0.0003 -0.0001 -0.0002 0.0000 268 -0.0366 0.0558 -0.0192 0.0000 269 0.0130 -0.0055 -0.0076 0.0000 270 0.0759 -0.0323 -0.0435 0.0000 271 -0.0558 0.0848 -0.0290 0.0000 272 -0.0049 0.0060 -0.0011 0.0000 273 0.0003 -0.0117 0.0114 0.0000 274 -0.0029 0.0036 -0.0006 -0.0001 275 0.0065 -0.0029 -0.0036 0.0001 276 -0.0272 0.0332 -0.0060 0.0000 277 -0.0291 -0.2207 0.2498 -0.0001 278 -0.0004 0.0024 -0.0020 0.0001 279 0.0056 -0.0379 0.0323 0.0000 280 0.0014 -0.0006 -0.0008 0.0000 281 0.0184 -0.1277 0.1093 0.0000 282 0.0012 -0.0063 0.0051 0.0000 283 0.0002 -0.0001 -0.0001 0.0000 284 0.0044 -0.0312 0.0268 0.0000 285 0.0056 -0.0024 -0.0031 0.0000 286 -0.0164 0.0151 0.0013 0.0000 287 0.0130 -0.0055 -0.0075 0.0000 288 0.0210 -0.1612 0.1402 0.0000 289 0.0008 -0.0003 -0.0004 0.0000 290 0.0056 -0.0376 0.0320 0.0000 291 -0.0064 0.0029 0.0035 0.0000 292 -0.0159 0.0237 -0.0079 0.0000 293 0.0026 -0.0011 -0.0015 0.0000 294 -0.0039 -0.0013 0.0052 0.0000 295 0.0018 -0.0008 -0.0010 0.0000 296 0.0065 -0.0450 0.0385 0.0000 297 0.0057 -0.0025 -0.0033 0.0000 298 0.0002 -0.0044 0.0042 0.0000 299 0.0091 -0.0039 -0.0052 0.0000 300 -0.0001 -0.0007 0.0009 0.0000 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.5540 0.4986 0.0554 -0.0060 2 0.8574 -0.9351 0.0171 14.2766 3 -0.1964 0.0141 0.1819 0.0956 4 0.1282 -0.1131 0.0597 -17.6356 5 -0.1016 0.6733 -0.4335 -32.5686 6 0.0592 -0.0706 0.0114 -0.0049 7 -0.0023 0.0086 0.0011 -1.7517 8 0.0034 -0.0147 0.0114 -0.0177 9 -0.0031 0.0016 0.0016 -0.0339 10 -0.0214 0.0001 -0.0088 7.0992 11 0.0058 -0.0272 0.0091 2.9046 12 -0.0007 0.0003 0.0004 -0.0035 13 -0.0205 0.0062 -0.0066 4.9456 14 0.0103 -0.0105 0.0002 -0.0041 15 -0.0040 0.0790 -0.0805 1.2980 16 -0.0516 0.1852 -0.1933 14.0592 17 -0.0063 0.0039 0.0027 -0.0564 18 -0.0017 0.0020 -0.0013 0.2447 19 -0.0367 0.0298 0.0070 -0.0409 20 0.1227 -0.0144 -0.0974 -2.5734 21 0.0003 -0.0002 0.0000 0.0042 22 -0.0030 0.0015 0.0001 0.3155 23 -0.0039 0.0032 0.0012 -0.1186 24 0.0071 -0.0166 0.0002 2.1893 25 0.0102 0.0036 0.0002 -3.3054 26 -0.0023 0.0016 0.0008 -0.0236 27 -0.0002 -0.0019 0.0016 0.1125 28 0.0005 -0.0001 -0.0003 -0.0028 29 -0.0101 0.0056 0.0015 0.6817 30 0.0032 -0.0018 0.0016 -0.7070 31 0.0438 -0.0658 0.0194 0.6109 32 -0.1497 0.0434 0.1059 0.0665 33 -0.0357 0.3343 -0.3958 22.9052 34 -0.0118 0.0056 0.0061 0.0224 35 -0.0189 0.0874 -0.0455 -5.4273 36 0.0287 -0.0446 0.0215 -1.3224 37 -0.0042 0.0021 0.0021 0.0116 38 -0.0007 0.0103 -0.0439 8.0692 39 0.0011 0.0008 -0.0018 -0.0059 40 0.0190 0.0405 -0.0011 -13.7731 41 -0.0081 0.0091 -0.0004 -0.1535 42 -0.0053 0.0047 0.0009 -0.0811 43 -0.0648 0.0872 -0.0416 4.5241 44 -0.2324 0.5829 -0.2951 -13.0610 45 -0.0411 -0.0045 0.0456 0.0095 46 0.0128 -0.0234 0.0055 1.1917 47 -0.0948 0.0308 0.0640 0.0033 48 -0.0001 0.0027 0.0025 -1.1927 49 -0.0399 0.0731 -0.0019 -7.3891 50 -0.1404 0.0655 0.0750 -0.0162 51 0.4660 -0.5946 0.0328 22.5718 52 -0.1777 0.0585 0.1192 -0.0001 53 -0.0426 0.0125 0.0301 0.0016 54 0.1585 -0.1232 -0.0500 3.4689 55 0.0426 -0.0414 0.0004 -0.3763 56 -0.0033 0.0012 0.0021 0.0075 57 -0.0090 0.0167 -0.0895 19.2731 58 0.0053 0.0387 -0.0618 4.1955 59 0.0021 -0.0051 0.0031 -0.0223 60 -0.0034 0.0007 0.0088 -1.4257 61 0.0055 -0.0033 -0.0021 -0.0129 62 0.0381 -0.0401 -0.0069 2.0869 63 0.0012 -0.0010 -0.0001 -0.0148 64 -0.0002 0.0099 -0.0110 0.3112 65 0.0182 -0.0289 0.0107 -0.0015 66 -0.0798 0.0389 0.0408 0.0351 67 0.0065 0.0681 -0.0742 -0.1258 68 0.0676 -0.0814 0.1393 -29.5744 69 -0.0680 0.0525 0.0241 -2.0275 70 -0.0033 -0.0468 0.0500 0.0226 71 0.0007 0.0001 -0.0015 0.1540 72 -0.2461 0.1613 0.0585 6.1872 73 0.0453 -0.0574 0.0121 -0.0074 74 0.0098 -0.0246 0.0148 -0.0011 75 0.0048 0.0665 -0.0496 -5.1146 76 -0.0075 -0.0034 0.0045 1.4913 77 0.0134 -0.0233 0.0099 -0.0071 78 -0.0009 -0.0665 0.0578 2.2671 79 0.0018 0.0271 -0.0205 -1.9953 80 -0.0404 -0.0302 0.0811 -2.4866 81 0.0000 0.0000 0.0000 -0.0015 82 -0.0365 -0.0014 0.0156 5.2692 83 0.0027 -0.0019 -0.0009 0.0206 84 -0.0050 -0.0095 0.0064 1.9275 85 0.0863 -0.0886 0.0024 -0.0363 86 0.0277 -0.0272 -0.0007 0.0384 87 -0.0160 -0.0308 0.0229 5.6339 88 -0.0181 -0.0060 0.0241 -0.0024 89 0.0223 -0.0457 0.0233 0.0164 90 0.0068 -0.0415 0.0348 -0.0028 91 0.0000 -0.0005 -0.0001 0.1340 92 0.0004 -0.0026 0.0022 -0.0045 93 0.0006 -0.0005 -0.0001 -0.0024 94 -0.0075 -0.0027 0.0054 1.1373 95 -0.0120 -0.0001 0.0183 -1.4417 96 -0.0485 0.3479 -0.3305 7.3274 97 0.0029 0.0001 0.0058 -2.0758 98 0.0543 -0.0693 0.0150 0.0013 99 -0.0326 0.0326 -0.0390 9.2140 100 0.0017 0.0641 -0.0246 -9.7349 101 0.0120 -0.0113 -0.0008 -0.0010 102 -0.0214 0.0305 -0.0154 1.4798 103 -0.0259 -0.0206 0.1300 -19.6807 104 0.0584 -0.0759 0.0175 -0.0007 105 0.0161 -0.0232 0.0070 -0.0002 106 -0.0012 0.0240 -0.0088 -3.2949 107 -0.0031 0.0014 0.0017 -0.0119 108 0.0034 0.0016 -0.0085 0.8368 109 -0.0071 -0.0102 0.0306 -3.1436 110 -0.0040 0.0012 -0.0012 0.9616 111 -0.0189 0.0080 0.0110 -0.0182 112 0.0184 -0.0570 0.0123 6.1999 113 0.0025 -0.0032 0.0007 -0.0001 114 -0.0078 0.0135 -0.0011 -1.0862 115 -0.0068 -0.0145 0.0052 3.7844 116 -0.0046 -0.0012 0.0082 -0.5686 117 0.0007 -0.0033 0.0026 0.0001 118 -0.0202 0.0353 -0.0009 -3.3478 119 0.0021 0.0015 -0.0036 -0.0004 120 0.0026 -0.0013 0.0043 -1.3291 121 -0.0043 0.0165 -0.0232 2.5879 122 -0.0009 0.0004 0.0005 0.0004 123 0.0009 0.0003 -0.0028 0.3765 124 -0.0002 0.0001 0.0001 0.0000 125 0.0015 0.0039 -0.0048 -0.1402 126 -0.0021 0.0239 -0.0242 0.5808 127 -0.0003 -0.0026 0.0029 0.0006 128 -0.0003 0.0011 -0.0001 -0.1746 129 0.0006 -0.0045 0.0039 0.0009 130 -0.0004 0.0000 0.0007 -0.0449 131 -0.0041 0.0246 -0.0043 -3.8249 132 0.0044 -0.0204 0.0206 -1.0816 133 0.0007 -0.0014 0.0007 0.0001 134 -0.0001 0.0001 0.0000 0.0001 135 0.0001 0.0008 -0.0007 -0.0370 136 -0.0004 0.0002 0.0002 -0.0002 137 0.0009 -0.0037 0.0062 -0.8003 138 -0.0028 0.0120 -0.0126 0.8055 139 -0.0006 -0.0018 0.0025 -0.0007 140 0.0010 -0.0043 0.0053 -0.4624 141 -0.0012 0.0001 0.0088 -1.8149 142 0.0001 0.0000 0.0000 0.0004 143 -0.0014 0.0024 -0.0021 0.2578 144 0.0000 0.0000 0.0000 -0.0061 145 0.0018 0.0001 -0.0027 0.1796 146 0.0000 0.0000 0.0000 0.0000 147 0.0000 0.0000 0.0000 -0.0033 148 -0.0002 0.0000 0.0001 0.0000 149 0.0000 0.0000 0.0000 0.0000 150 0.0004 0.0033 -0.0026 -0.2545 151 0.0055 0.0184 -0.0145 -2.2307 152 0.0002 -0.0003 0.0001 0.0004 153 0.0010 0.0014 -0.0007 -0.3913 154 0.0142 -0.0214 0.0071 0.0000 155 -0.0001 0.0001 -0.0001 0.0229 156 0.0034 -0.0061 0.0027 0.0002 157 -0.0774 0.1249 -0.0584 2.5900 158 -0.0478 0.1300 -0.0982 3.7933 159 0.0021 -0.0024 0.0003 0.0008 160 0.0195 -0.0123 -0.0073 0.0002 161 -0.0003 -0.0021 -0.0005 0.6841 162 0.0129 0.0158 -0.0427 3.3010 163 0.0018 -0.0031 0.0013 0.0002 164 0.0037 -0.0029 -0.0008 -0.0001 165 -0.0068 -0.0253 0.0211 2.6052 166 -0.0086 0.0065 0.0146 -2.9402 167 0.0020 0.0424 -0.0408 -0.8595 168 0.0002 -0.0006 0.0003 -0.0011 169 -0.0967 0.0574 0.0436 -1.0146 170 -0.0015 0.0009 0.0007 -0.0009 171 -0.0015 -0.0004 -0.0006 0.5789 172 0.0005 -0.0047 0.0053 -0.2749 173 -0.0010 0.0006 0.0004 -0.0004 174 0.0036 -0.0021 -0.0015 0.0008 175 0.0078 -0.0068 -0.0002 -0.1823 176 0.0003 0.0014 -0.0009 -0.2111 177 0.0008 -0.0010 0.0002 -0.0006 178 -0.0696 -0.0525 0.1264 -1.0064 179 -0.0003 0.0007 0.0000 -0.0968 180 -0.0001 0.0000 0.0001 0.0002 181 0.0696 -0.0671 -0.0026 0.0053 182 -0.0004 0.0002 0.0003 -0.0334 183 0.0170 -0.0167 -0.0004 0.0198 184 0.0152 0.1656 -0.1762 -1.0749 185 -0.2553 0.0198 0.2034 7.5706 186 0.0019 -0.0089 -0.0012 1.9426 187 0.0000 0.0108 -0.0111 0.0956 188 0.0704 -0.0710 0.0006 0.0000 189 -0.0003 0.0002 0.0000 0.0003 190 -0.0008 0.0049 -0.0076 0.8295 191 -0.0002 0.0066 -0.0045 -0.4655 192 0.0013 -0.0009 -0.0004 0.0001 193 0.0010 -0.0001 0.0003 -0.2632 194 -0.0114 0.0342 -0.0217 -0.2554 195 -0.0075 0.0030 0.0043 0.0489 196 -0.0195 0.0433 -0.0142 -2.2763 197 -0.0081 0.0039 0.0043 -0.0261 198 0.0135 -0.0297 0.0343 -4.2593 199 -0.0035 0.0204 -0.0233 1.5260 200 -0.0001 -0.0017 0.0017 0.0064 201 -0.0002 -0.0028 0.0030 0.0011 202 -0.0229 0.1018 -0.1082 6.9168 203 -0.0142 0.0704 -0.0335 -5.3471 204 0.0013 -0.0049 0.0036 0.0001 205 -0.0012 -0.0042 0.0078 -0.5899 206 -0.0210 0.0037 0.0331 -3.7408 207 0.0047 -0.0114 0.0067 -0.0004 208 0.0238 -0.0291 0.0053 -0.0014 209 0.0046 -0.0058 0.0085 -1.7179 210 0.0008 -0.0011 0.0002 -0.0001 211 0.0004 0.0030 -0.0037 0.0535 212 0.0005 -0.0031 0.0005 0.4725 213 0.0036 -0.0055 0.0019 0.0001 214 -0.0006 0.0132 -0.0086 -0.9383 215 0.0084 -0.0069 -0.0015 -0.0004 216 -0.0004 0.0056 -0.0182 3.0714 217 -0.0018 0.0017 -0.0013 0.3287 218 0.0005 -0.0002 -0.0002 -0.0002 219 -0.0036 0.0069 0.0000 -0.7637 220 0.0000 0.0298 -0.0199 -2.3228 221 -0.0185 -0.0062 0.0077 4.0205 222 -0.0269 -0.0045 0.0155 3.7521 223 -0.0047 0.0106 -0.0119 1.3933 224 0.0253 0.0823 -0.0678 -9.3817 225 0.0577 -0.0531 -0.0046 0.0008 226 0.0367 0.0520 0.0267 -27.1814 227 -0.1669 0.1445 0.0151 1.7289 228 -0.0166 0.0180 -0.0080 1.5365 229 0.0006 -0.0008 0.0002 0.0021 230 0.0000 0.0004 -0.0009 0.1208 231 0.0091 -0.0115 0.0024 0.0008 232 -0.0102 -0.0040 0.0046 2.2506 233 0.0002 -0.0001 0.0000 0.0000 234 -0.0009 -0.0002 0.0007 0.0754 235 -0.0082 -0.0005 -0.0148 5.5339 236 0.0017 -0.0014 -0.0003 -0.0002 237 0.0393 -0.0335 -0.0058 -0.0001 238 -0.0520 0.0008 0.0606 -2.2104 239 -0.0070 0.0267 -0.0115 -1.9338 240 -0.0147 0.0012 0.0054 1.9193 241 -0.0021 0.0088 -0.0057 -0.2406 242 -0.0099 0.0147 0.0158 -4.8492 243 -0.0003 0.0001 0.0002 0.0000 244 0.0011 -0.0012 -0.0001 0.0600 245 -0.0002 0.0001 0.0001 -0.0001 246 0.0112 -0.0146 0.0031 0.0610 247 -0.0225 0.0095 0.0130 0.0001 248 0.0028 0.0240 -0.0254 -0.3294 249 0.0024 -0.0004 -0.0009 -0.2578 250 -0.0023 0.0010 0.0013 -0.0001 251 -0.0004 0.0002 0.0003 0.0001 252 0.0013 0.0005 -0.0010 -0.1997 253 0.0005 0.0002 0.0001 -0.1847 254 -0.0020 0.0008 0.0012 0.0002 255 0.0021 -0.0004 -0.0008 -0.1957 256 -0.0129 0.0054 0.0075 0.0000 257 0.0010 -0.0020 -0.0010 0.4790 258 -0.0003 0.0000 0.0002 0.0056 259 0.0007 -0.0046 0.0006 0.7746 260 -0.0152 0.1308 -0.0432 -17.0722 261 -0.0165 0.0066 0.0102 -0.0632 262 0.0129 -0.0203 -0.0563 14.9945 263 0.0002 0.0036 -0.0024 -0.3304 264 -0.0076 0.0032 0.0044 -0.0001 265 0.0104 -0.0133 0.0025 0.0819 266 0.0007 0.0011 -0.0026 0.1921 267 -0.0001 0.0000 0.0000 0.0000 268 0.0093 -0.0148 0.0041 0.3149 269 -0.0027 0.0011 0.0016 0.0001 270 -0.0188 0.0080 0.0108 0.0001 271 0.0133 -0.0193 0.0084 -0.5729 272 0.0016 -0.0024 -0.0019 0.6458 273 0.0009 0.0245 -0.0123 -3.0842 274 0.0010 -0.0009 0.0017 -0.4058 275 -0.0022 0.0010 0.0012 0.0008 276 0.0237 -0.0289 0.0052 0.0001 277 0.0060 0.0470 -0.0628 2.2991 278 0.0005 0.0007 0.0124 -3.2065 279 -0.0003 0.0047 -0.0067 0.5241 280 -0.0006 0.0002 0.0003 0.0001 281 -0.0053 0.0307 -0.0211 -1.0170 282 -0.0052 -0.0050 -0.0013 2.7020 283 0.0000 0.0000 0.0000 0.0000 284 -0.0008 0.0055 -0.0047 -0.0005 285 -0.0006 0.0003 0.0003 0.0000 286 0.0047 -0.0059 -0.0003 0.3517 287 -0.0036 0.0015 0.0020 0.0001 288 -0.0044 0.0331 -0.0271 -0.3710 289 -0.0002 0.0001 0.0001 0.0001 290 -0.0005 0.0044 -0.0046 0.1861 291 0.0003 0.0008 -0.0004 -0.1583 292 0.0028 -0.0041 0.0016 -0.0683 293 -0.0007 0.0003 0.0004 0.0000 294 0.0009 0.0003 -0.0014 0.0655 295 -0.0002 0.0001 0.0001 0.0000 296 -0.0007 0.0050 -0.0044 0.0183 297 -0.0005 0.0002 0.0003 0.0001 298 0.0000 0.0006 -0.0001 -0.1167 299 -0.0013 0.0006 0.0008 0.0000 300 0.0001 -0.0003 0.0000 0.0411 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 -0.0241 -0.0153 -0.0008 0.0268 2 -0.0719 -0.0970 -0.0102 0.1194 3 -0.1345 -0.0854 -0.0047 0.1497 4 -0.0210 -0.0231 -0.0095 0.0357 5 -0.0087 -0.0667 -0.3421 0.2783 6 -0.0214 -0.0136 -0.0007 0.0238 7 0.0008 0.0009 -0.0012 -0.0004 8 -0.0146 -0.0092 -0.0005 0.0162 9 -0.0009 -0.0006 0.0000 0.0010 10 -0.0171 -0.0258 0.0009 0.0280 11 -0.0065 -0.0074 -0.0039 0.0118 12 -0.0011 -0.0007 0.0000 0.0012 13 -0.0060 -0.0086 0.0013 0.0088 14 -0.0041 -0.0026 -0.0001 0.0045 15 -0.0001 -0.0058 -0.0691 0.0501 16 -0.0184 -0.0506 -0.0509 0.0800 17 -0.0026 -0.0017 -0.0001 0.0029 18 0.0003 0.0002 0.0019 -0.0016 19 -0.0071 -0.0045 -0.0002 0.0079 20 -0.0052 -0.0001 -0.1120 0.0782 21 -0.0001 0.0000 0.0000 0.0001 22 0.0000 0.0001 -0.0002 0.0001 23 -0.0005 -0.0003 0.0000 0.0006 24 -0.0019 -0.0021 -0.0002 0.0028 25 -0.0009 0.0002 -0.0114 0.0081 26 0.0000 0.0000 0.0000 0.0000 27 -0.0004 -0.0002 -0.0020 0.0017 28 0.0000 0.0000 0.0000 0.0000 29 -0.0003 -0.0003 0.0000 0.0004 30 -0.0001 -0.0001 -0.0006 0.0006 31 -0.0115 -0.0123 -0.0084 0.0215 32 -0.0950 -0.0606 -0.0034 0.1060 33 -0.0063 -0.0468 -0.2315 0.1897 34 -0.0078 -0.0050 -0.0002 0.0087 35 -0.0005 -0.0057 -0.0381 0.0295 36 -0.0072 -0.0054 -0.0192 0.0212 37 -0.0010 -0.0007 0.0000 0.0011 38 0.0004 -0.0029 -0.0260 0.0190 39 0.0007 0.0005 0.0000 -0.0008 40 -0.0022 0.0016 -0.0671 0.0451 41 -0.0041 -0.0026 -0.0001 0.0046 42 -0.0020 -0.0014 -0.0001 0.0023 43 -0.0086 -0.0168 -0.0027 0.0187 44 -0.0264 -0.0785 -0.1040 0.1393 45 -0.0278 -0.0178 -0.0010 0.0310 46 -0.0028 -0.0020 -0.0088 0.0091 47 -0.0536 -0.0339 -0.0019 0.0596 48 0.0000 0.0000 -0.0088 0.0059 49 -0.0027 -0.0071 -0.0008 0.0070 50 -0.0644 -0.0409 -0.0023 0.0717 51 -0.1720 -0.2563 -0.0027 0.2873 52 -0.0755 -0.0479 -0.0026 0.0840 53 -0.0187 -0.0119 -0.0007 0.0208 54 -0.0683 -0.1161 -0.0028 0.1248 55 -0.0018 -0.0034 -0.0004 0.0037 56 -0.0002 -0.0001 0.0000 0.0002 57 -0.0381 -0.0682 -0.0011 0.0716 58 -0.0099 -0.0242 -0.0159 0.0334 59 -0.0061 -0.0038 -0.0002 0.0068 60 -0.0003 0.0001 -0.0131 0.0089 61 -0.0018 -0.0011 -0.0001 0.0020 62 -0.0033 -0.0011 -0.0268 0.0208 63 -0.0004 -0.0003 0.0000 0.0005 64 0.0000 -0.0007 -0.0096 0.0069 65 -0.0377 -0.0239 -0.0013 0.0420 66 -0.0340 -0.0216 -0.0012 0.0378 67 -0.0009 -0.0114 -0.0872 0.0664 68 -0.0282 -0.0052 -0.3144 0.2319 69 -0.0030 -0.0037 -0.0008 0.0050 70 -0.0903 -0.0573 -0.0032 0.1005 71 0.0000 -0.0005 -0.0054 0.0039 72 -0.1451 -0.2170 -0.0026 0.2431 73 -0.0715 -0.0455 -0.0025 0.0797 74 -0.0379 -0.0240 -0.0013 0.0422 75 -0.0013 -0.0101 -0.0531 0.0430 76 -0.0014 0.0000 -0.0348 0.0241 77 -0.0235 -0.0149 -0.0008 0.0261 78 -0.0207 -0.0205 -0.0251 0.0442 79 -0.0001 -0.0032 -0.0313 0.0231 80 -0.0115 -0.0025 -0.1277 0.0945 81 0.0000 0.0000 0.0000 0.0000 82 -0.0057 -0.0049 -0.0089 0.0130 83 -0.0001 0.0000 0.0000 0.0001 84 -0.0040 -0.0046 -0.0024 0.0074 85 -0.0777 -0.0491 -0.0027 0.0863 86 -0.0170 -0.0109 -0.0006 0.0190 87 -0.0086 -0.0069 -0.0165 0.0214 88 -0.0434 -0.0276 -0.0015 0.0484 89 -0.0083 -0.0071 -0.0160 0.0209 90 -0.0819 -0.0520 -0.0029 0.0912 91 0.0000 0.0000 -0.0002 0.0001 92 -0.0055 -0.0035 -0.0002 0.0061 93 -0.0004 -0.0002 0.0000 0.0004 94 -0.0052 -0.0069 -0.0009 0.0087 95 -0.0098 -0.0129 -0.0019 0.0164 96 -0.1991 -0.3653 -0.0352 0.3997 97 -0.0038 -0.0057 0.0004 0.0060 98 -0.0563 -0.0357 -0.0020 0.0627 99 -0.0606 -0.0988 0.0001 0.1062 100 -0.0003 -0.0064 -0.0355 0.0281 101 -0.0101 -0.0064 -0.0004 0.0113 102 -0.0147 -0.0250 -0.0006 0.0269 103 -0.0139 -0.0045 -0.0964 0.0765 104 -0.0721 -0.0457 -0.0025 0.0802 105 -0.0235 -0.0149 -0.0008 0.0261 106 0.0002 -0.0005 -0.0224 0.0151 107 -0.0017 -0.0011 -0.0001 0.0019 108 -0.0012 -0.0032 -0.0025 0.0046 109 -0.0042 -0.0016 -0.0292 0.0233 110 0.0005 0.0008 -0.0007 -0.0004 111 -0.0115 -0.0074 -0.0004 0.0129 112 -0.0096 -0.0099 -0.0078 0.0183 113 -0.0039 -0.0025 -0.0001 0.0044 114 -0.0021 -0.0039 -0.0002 0.0042 115 -0.0021 -0.0006 -0.0128 0.0104 116 -0.0009 -0.0003 -0.0072 0.0056 117 -0.0065 -0.0041 -0.0002 0.0072 118 -0.0027 -0.0056 -0.0002 0.0057 119 0.0013 0.0008 0.0000 -0.0015 120 -0.0006 -0.0002 -0.0022 0.0020 121 -0.0112 -0.0205 -0.0017 0.0223 122 -0.0003 -0.0002 0.0000 0.0003 123 -0.0015 -0.0026 -0.0002 0.0029 124 0.0001 0.0001 0.0000 -0.0001 125 -0.0006 -0.0018 -0.0022 0.0031 126 -0.0012 -0.0049 -0.0126 0.0125 127 -0.0034 -0.0021 -0.0001 0.0038 128 -0.0006 -0.0010 0.0000 0.0010 129 -0.0040 -0.0025 -0.0001 0.0044 130 -0.0002 -0.0001 0.0000 0.0002 131 0.0004 0.0002 -0.0132 0.0084 132 -0.0079 -0.0089 -0.0054 0.0148 133 -0.0018 -0.0011 -0.0001 0.0020 134 0.0000 0.0000 0.0000 0.0000 135 -0.0001 -0.0002 -0.0005 0.0005 136 0.0000 0.0000 0.0000 0.0000 137 -0.0021 -0.0024 -0.0011 0.0037 138 -0.0024 -0.0054 -0.0025 0.0069 139 -0.0034 -0.0022 -0.0001 0.0038 140 -0.0027 -0.0034 -0.0007 0.0046 141 -0.0014 -0.0014 -0.0006 0.0023 142 0.0000 0.0000 0.0000 0.0000 143 -0.0005 -0.0010 -0.0002 0.0011 144 0.0000 0.0000 0.0000 0.0000 145 0.0000 0.0000 -0.0005 0.0003 146 0.0000 0.0000 0.0000 0.0000 147 0.0000 0.0000 0.0000 0.0000 148 -0.0001 -0.0001 0.0000 0.0001 149 0.0000 0.0000 0.0000 0.0000 150 0.0000 -0.0004 -0.0047 0.0034 151 -0.0003 -0.0035 -0.0227 0.0176 152 -0.0002 -0.0002 0.0000 0.0003 153 -0.0001 -0.0004 -0.0010 0.0010 154 -0.0198 -0.0126 -0.0007 0.0220 155 0.0001 0.0001 0.0000 -0.0001 156 -0.0062 -0.0039 -0.0002 0.0069 157 -0.0786 -0.1323 -0.0025 0.1423 158 -0.0166 -0.0384 -0.0212 0.0508 159 -0.0002 -0.0001 0.0000 0.0002 160 -0.0099 -0.0063 -0.0003 0.0110 161 0.0000 0.0002 -0.0007 0.0003 162 -0.0024 -0.0101 -0.0275 0.0266 163 -0.0031 -0.0019 -0.0001 0.0034 164 -0.0018 -0.0012 -0.0001 0.0020 165 -0.0110 -0.0126 -0.0067 0.0202 166 -0.0123 -0.0180 -0.0002 0.0203 167 -0.0080 -0.0193 -0.0128 0.0267 168 -0.0016 -0.0010 -0.0001 0.0018 169 -0.0555 -0.0809 -0.0023 0.0925 170 -0.0002 -0.0001 0.0000 0.0002 171 -0.0030 -0.0046 0.0000 0.0050 172 -0.0016 -0.0016 -0.0019 0.0034 173 -0.0001 -0.0001 0.0000 0.0002 174 -0.0015 -0.0010 -0.0001 0.0017 175 -0.0003 -0.0005 0.0000 0.0005 176 -0.0001 -0.0004 -0.0006 0.0007 177 -0.0007 -0.0005 0.0000 0.0008 178 -0.0222 -0.0131 -0.0953 0.0871 179 0.0000 0.0000 -0.0031 0.0021 180 0.0000 0.0000 0.0000 0.0000 181 -0.0564 -0.0358 -0.0020 0.0628 182 -0.0001 -0.0001 0.0000 0.0002 183 -0.0157 -0.0099 -0.0005 0.0175 184 -0.0503 -0.1081 -0.0404 0.1325 185 -0.1002 -0.1230 -0.0395 0.1752 186 -0.0013 -0.0017 0.0007 0.0015 187 -0.0031 -0.0066 -0.0024 0.0080 188 -0.0642 -0.0407 -0.0022 0.0714 189 0.0002 0.0001 0.0000 -0.0002 190 -0.0003 -0.0012 -0.0026 0.0027 191 -0.0003 -0.0013 -0.0029 0.0030 192 -0.0008 -0.0005 0.0000 0.0009 193 -0.0005 -0.0008 0.0000 0.0008 194 -0.0025 -0.0069 -0.0068 0.0107 195 -0.0045 -0.0027 -0.0002 0.0049 196 -0.0136 -0.0244 -0.0017 0.0265 197 -0.0040 -0.0026 -0.0001 0.0045 198 -0.0233 -0.0321 -0.0026 0.0387 199 -0.0054 -0.0116 -0.0042 0.0141 200 -0.0031 -0.0019 -0.0001 0.0034 201 -0.0056 -0.0035 -0.0002 0.0062 202 -0.0259 -0.0550 -0.0187 0.0664 203 -0.0175 -0.0347 -0.0068 0.0393 204 -0.0074 -0.0047 -0.0003 0.0083 205 -0.0015 -0.0011 -0.0044 0.0047 206 -0.0197 -0.0270 -0.0024 0.0327 207 -0.0147 -0.0093 -0.0005 0.0164 208 -0.0256 -0.0162 -0.0009 0.0284 209 -0.0030 -0.0037 -0.0007 0.0049 210 -0.0011 -0.0007 0.0000 0.0013 211 -0.0002 -0.0009 -0.0021 0.0022 212 0.0000 0.0001 0.0011 -0.0008 213 -0.0046 -0.0029 -0.0002 0.0051 214 0.0000 -0.0011 -0.0106 0.0078 215 -0.0050 -0.0031 -0.0002 0.0055 216 0.0002 -0.0007 -0.0213 0.0146 217 -0.0007 -0.0012 0.0000 0.0013 218 -0.0003 -0.0002 0.0000 0.0003 219 -0.0014 -0.0024 0.0000 0.0025 220 -0.0017 -0.0062 -0.0128 0.0138 221 -0.0060 -0.0068 -0.0029 0.0105 222 -0.0092 -0.0107 -0.0047 0.0163 223 -0.0013 -0.0031 -0.0018 0.0041 224 -0.0074 -0.0256 -0.0462 0.0528 225 -0.0447 -0.0284 -0.0016 0.0498 226 0.0042 0.0012 -0.0635 0.0387 227 -0.1065 -0.1649 -0.0002 0.1810 228 -0.0127 -0.0207 0.0000 0.0223 229 -0.0012 -0.0007 0.0000 0.0013 230 -0.0001 -0.0003 -0.0002 0.0004 231 -0.0143 -0.0091 -0.0005 0.0159 232 -0.0024 -0.0023 -0.0026 0.0049 233 -0.0001 -0.0001 0.0000 0.0001 234 -0.0002 -0.0001 -0.0004 0.0005 235 0.0003 0.0001 -0.0273 0.0180 236 -0.0010 -0.0007 0.0000 0.0012 237 -0.0272 -0.0173 -0.0010 0.0303 238 -0.0216 -0.0252 -0.0120 0.0393 239 -0.0004 -0.0024 -0.0974 0.0668 240 -0.0045 -0.0055 -0.0013 0.0076 241 -0.0034 -0.0063 -0.0008 0.0070 242 -0.0061 -0.0090 0.0013 0.0092 243 -0.0002 -0.0001 0.0000 0.0002 244 -0.0005 -0.0008 0.0000 0.0008 245 -0.0001 -0.0001 0.0000 0.0002 246 -0.0018 -0.0009 -0.0098 0.0084 247 -0.0127 -0.0080 -0.0004 0.0141 248 -0.0067 -0.0147 -0.0064 0.0185 249 -0.0003 0.0000 -0.0050 0.0035 250 -0.0013 -0.0008 0.0000 0.0015 251 -0.0002 -0.0002 0.0000 0.0003 252 -0.0001 0.0000 -0.0036 0.0025 253 -0.0004 -0.0007 0.0000 0.0007 254 -0.0011 -0.0007 0.0000 0.0013 255 -0.0013 -0.0023 -0.0001 0.0025 256 -0.0073 -0.0046 -0.0003 0.0081 257 -0.0010 -0.0015 0.0001 0.0016 258 -0.0002 -0.0001 0.0000 0.0002 259 0.0002 0.0007 0.0004 -0.0009 260 -0.0195 -0.0432 -0.0147 0.0516 261 -0.0090 -0.0058 -0.0003 0.0101 262 0.0025 0.0029 -0.0338 0.0190 263 -0.0005 -0.0012 -0.0010 0.0018 264 -0.0043 -0.0027 -0.0001 0.0048 265 -0.0040 -0.0058 -0.0002 0.0067 266 -0.0006 -0.0014 -0.0005 0.0017 267 0.0000 0.0000 0.0000 0.0000 268 -0.0022 -0.0023 -0.0025 0.0046 269 -0.0016 -0.0010 -0.0001 0.0017 270 -0.0105 -0.0067 -0.0004 0.0117 271 -0.0035 -0.0036 -0.0036 0.0072 272 -0.0007 -0.0012 0.0001 0.0012 273 0.0001 -0.0019 -0.0268 0.0190 274 -0.0004 -0.0005 -0.0001 0.0007 275 -0.0011 -0.0007 0.0000 0.0013 276 -0.0268 -0.0170 -0.0009 0.0299 277 -0.0132 -0.0301 -0.0154 0.0391 278 -0.0007 0.0002 -0.0056 0.0041 279 0.0000 -0.0006 -0.0042 0.0032 280 -0.0003 -0.0002 0.0000 0.0003 281 -0.0007 -0.0037 -0.0137 0.0120 282 -0.0001 0.0006 -0.0053 0.0032 283 0.0000 0.0000 0.0000 0.0000 284 -0.0003 -0.0011 -0.0023 0.0024 285 -0.0003 -0.0002 0.0000 0.0004 286 -0.0006 -0.0002 -0.0049 0.0038 287 -0.0020 -0.0013 -0.0001 0.0022 288 -0.0026 -0.0080 -0.0115 0.0147 289 -0.0001 -0.0001 0.0000 0.0001 290 -0.0001 -0.0006 -0.0027 0.0023 291 0.0000 0.0000 -0.0014 0.0010 292 -0.0008 -0.0009 -0.0005 0.0015 293 -0.0004 -0.0003 0.0000 0.0004 294 -0.0006 -0.0012 -0.0002 0.0014 295 -0.0001 -0.0001 0.0000 0.0001 296 -0.0001 -0.0006 -0.0027 0.0023 297 -0.0002 -0.0002 0.0000 0.0003 298 -0.0001 -0.0002 0.0000 0.0003 299 -0.0007 -0.0005 0.0000 0.0008 300 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 1.0223 eV 1212.76 nm f=0.0173 17 -> 18 0.61057 17 -> 21 -0.12385 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 1.6096 eV 770.26 nm f=0.0952 17 -> 19 0.56718 17 -> 20 0.28945 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.1359 eV 580.49 nm f=0.0921 17 -> 18 0.14367 17 -> 21 0.68775 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.4006 eV 516.47 nm f=0.0278 17 -> 20 -0.21566 17 -> 22 0.62910 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.7090 eV 457.68 nm f=0.2779 17 -> 19 -0.14015 17 -> 20 0.51174 17 -> 22 0.25763 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 3.5880 eV 345.55 nm f=0.0200 14 -> 18 -0.14178 16 -> 18 0.66384 16 -> 21 -0.13936 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 3.6737 eV 337.49 nm f=0.0009 14 -> 19 0.12787 15 -> 18 0.64084 15 -> 21 -0.13526 16 -> 19 -0.19416 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.6855 eV 336.41 nm f=0.0064 12 -> 19 0.11001 14 -> 18 0.65381 14 -> 21 -0.14585 16 -> 18 0.12980 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.7783 eV 328.15 nm f=0.0002 13 -> 18 -0.37951 13 -> 21 0.10121 15 -> 19 0.55072 15 -> 20 -0.13181 15 -> 22 0.10545 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.7885 eV 327.27 nm f=0.0260 12 -> 18 -0.33063 12 -> 21 0.10177 14 -> 19 0.29554 16 -> 19 0.49715 16 -> 20 -0.12854 Excited state symmetry could not be determined. Excited State 11: Singlet-?Sym 3.8420 eV 322.71 nm f=0.0036 12 -> 18 0.11224 13 -> 19 0.10967 14 -> 19 0.57224 14 -> 20 -0.12420 14 -> 22 0.10379 15 -> 18 -0.18764 16 -> 19 -0.24109 Excited state symmetry could not be determined. Excited State 12: Singlet-?Sym 3.8996 eV 317.94 nm f=0.0002 13 -> 18 0.56770 13 -> 21 -0.12018 15 -> 19 0.37183 Excited state symmetry could not be determined. Excited State 13: Singlet-?Sym 3.9513 eV 313.78 nm f=0.0061 12 -> 18 -0.38066 13 -> 19 0.50198 13 -> 20 -0.13684 13 -> 22 0.10510 14 -> 19 -0.14380 16 -> 19 -0.15557 Excited state symmetry could not be determined. Excited State 14: Singlet-?Sym 3.9925 eV 310.54 nm f=0.0007 12 -> 19 0.65118 12 -> 20 -0.16217 12 -> 22 0.12549 14 -> 18 -0.10825 Excited state symmetry could not be determined. Excited State 15: Singlet-?Sym 4.4648 eV 277.69 nm f=0.0441 12 -> 18 0.35449 13 -> 19 0.34683 16 -> 19 0.27875 16 -> 20 0.27530 16 -> 22 -0.16812 17 -> 25 -0.15774 Excited state symmetry could not be determined. Excited State 16: Singlet-?Sym 4.7782 eV 259.48 nm f=0.0793 12 -> 18 -0.15874 12 -> 21 -0.13751 13 -> 19 -0.15089 13 -> 20 -0.15415 16 -> 20 0.51598 17 -> 23 -0.30306 17 -> 25 0.13942 Excited state symmetry could not be determined. Excited State 17: Singlet-?Sym 4.8679 eV 254.70 nm f=0.0008 15 -> 19 0.17124 15 -> 20 0.64391 15 -> 22 -0.15409 16 -> 21 0.14138 Excited state symmetry could not be determined. Excited State 18: Singlet-?Sym 4.8767 eV 254.24 nm f=0.0018 14 -> 19 0.17140 14 -> 20 0.65626 14 -> 22 -0.15869 Excited state symmetry could not be determined. Excited State 19: Singlet-?Sym 4.9265 eV 251.67 nm f=0.0097 15 -> 20 -0.13742 16 -> 18 0.14228 16 -> 21 0.66749 Excited state symmetry could not be determined. Excited State 20: Singlet-?Sym 5.0222 eV 246.87 nm f=0.1207 13 -> 19 -0.13385 13 -> 20 -0.16615 16 -> 20 0.26811 16 -> 22 0.21461 17 -> 23 0.51656 Excited state symmetry could not be determined. Excited State 21: Singlet-?Sym 5.0712 eV 244.49 nm f=0.0000 12 -> 19 0.19544 12 -> 20 0.62387 12 -> 22 -0.17715 14 -> 21 0.17244 Excited state symmetry could not be determined. Excited State 22: Singlet-?Sym 5.0985 eV 243.18 nm f=0.0001 13 -> 19 -0.10122 13 -> 20 -0.40332 13 -> 22 0.11266 15 -> 18 0.10628 15 -> 21 0.51418 16 -> 22 -0.12609 Excited state symmetry could not be determined. Excited State 23: Singlet-?Sym 5.1006 eV 243.08 nm f=0.0003 12 -> 20 -0.16485 14 -> 18 0.14049 14 -> 21 0.66065 Excited state symmetry could not be determined. Excited State 24: Singlet-?Sym 5.1067 eV 242.79 nm f=0.0029 12 -> 21 -0.12839 13 -> 20 0.35989 13 -> 22 -0.11834 15 -> 21 0.43246 16 -> 20 0.16104 16 -> 22 0.31525 Excited state symmetry could not be determined. Excited State 25: Singlet-?Sym 5.2417 eV 236.53 nm f=0.0145 12 -> 18 0.12805 12 -> 21 0.45503 13 -> 20 -0.12479 16 -> 22 0.43794 17 -> 23 -0.19096 Excited state symmetry could not be determined. Excited State 26: Singlet-?Sym 5.2552 eV 235.93 nm f=0.0002 13 -> 21 0.27625 15 -> 20 0.18154 15 -> 22 0.60963 Excited state symmetry could not be determined. Excited State 27: Singlet-?Sym 5.2714 eV 235.20 nm f=0.0013 14 -> 20 0.17616 14 -> 22 0.66236 Excited state symmetry could not be determined. Excited State 28: Singlet-?Sym 5.3108 eV 233.46 nm f=0.0003 13 -> 18 0.13943 13 -> 21 0.62335 15 -> 22 -0.27557 Excited state symmetry could not be determined. Excited State 29: Singlet-?Sym 5.4617 eV 227.01 nm f=0.0011 12 -> 20 0.21130 12 -> 22 0.64880 13 -> 22 0.13137 Excited state symmetry could not be determined. Excited State 30: Singlet-?Sym 5.4622 eV 226.98 nm f=0.0004 12 -> 22 -0.13117 13 -> 20 0.20743 13 -> 22 0.65080 Excited state symmetry could not be determined. Excited State 31: Singlet-?Sym 5.7254 eV 216.55 nm f=0.0258 12 -> 21 0.38244 13 -> 20 0.18183 16 -> 22 -0.25461 16 -> 23 -0.12807 17 -> 23 0.13984 17 -> 25 0.39037 Excited state symmetry could not be determined. Excited State 32: Singlet-?Sym 5.7508 eV 215.60 nm f=0.1535 14 -> 24 -0.10042 16 -> 24 -0.10732 17 -> 24 0.63033 Excited state symmetry could not be determined. Excited State 33: Singlet-?Sym 6.8512 eV 180.97 nm f=0.1846 12 -> 21 -0.20512 13 -> 23 -0.13963 14 -> 23 0.21603 16 -> 22 0.11869 16 -> 23 0.10691 16 -> 25 -0.13091 17 -> 25 0.43622 Excited state symmetry could not be determined. Excited State 34: Singlet-?Sym 7.2953 eV 169.95 nm f=0.0036 14 -> 24 -0.13027 15 -> 23 0.67441 16 -> 24 -0.10327 Excited state symmetry could not be determined. Excited State 35: Singlet-?Sym 7.3046 eV 169.73 nm f=0.0240 13 -> 23 0.17926 14 -> 23 0.57524 16 -> 23 0.26872 16 -> 25 0.10248 Excited state symmetry could not be determined. Excited State 36: Singlet-?Sym 7.3784 eV 168.04 nm f=0.0146 14 -> 23 -0.28955 15 -> 24 -0.25708 16 -> 23 0.55671 Excited state symmetry could not be determined. Excited State 37: Singlet-?Sym 7.4878 eV 165.58 nm f=0.0008 12 -> 23 0.69044 Excited state symmetry could not be determined. Excited State 38: Singlet-?Sym 7.5534 eV 164.14 nm f=0.0084 13 -> 23 0.62886 17 -> 26 0.19640 Excited state symmetry could not be determined. Excited State 39: Singlet-?Sym 7.6831 eV 161.37 nm f=0.0008 14 -> 24 -0.37904 16 -> 24 0.58296 Excited state symmetry could not be determined. Excited State 40: Singlet-?Sym 7.8864 eV 157.21 nm f=0.0296 14 -> 23 -0.12076 14 -> 25 0.14379 15 -> 24 0.61254 16 -> 23 0.16337 16 -> 25 -0.10171 Excited state symmetry could not be determined. Excited State 41: Singlet-?Sym 7.8939 eV 157.06 nm f=0.0016 11 -> 18 -0.36721 13 -> 24 -0.27331 14 -> 24 0.43734 15 -> 25 -0.12371 16 -> 24 0.19693 Excited state symmetry could not be determined. Excited State 42: Singlet-?Sym 8.0035 eV 154.91 nm f=0.0006 11 -> 18 -0.18443 13 -> 24 0.64380 14 -> 24 0.13825 Excited state symmetry could not be determined. Excited State 43: Singlet-?Sym 8.0215 eV 154.56 nm f=0.0610 12 -> 24 0.59847 14 -> 25 0.13378 16 -> 25 0.10344 17 -> 26 0.27494 Excited state symmetry could not be determined. Excited State 44: Singlet-?Sym 8.1452 eV 152.22 nm f=0.1743 11 -> 19 -0.18769 12 -> 24 -0.19100 13 -> 23 -0.11595 16 -> 25 -0.41267 17 -> 26 0.44536 Excited state symmetry could not be determined. Excited State 45: Singlet-?Sym 8.1751 eV 151.66 nm f=0.0335 9 -> 18 -0.13879 11 -> 18 -0.38847 11 -> 21 0.10003 14 -> 24 -0.14930 15 -> 23 -0.11213 15 -> 25 0.47782 16 -> 24 -0.14229 Excited state symmetry could not be determined. Excited State 46: Singlet-?Sym 8.2891 eV 149.58 nm f=0.0038 11 -> 19 0.15879 13 -> 25 0.18200 14 -> 25 0.63795 15 -> 24 -0.10959 Excited state symmetry could not be determined. Excited State 47: Singlet-?Sym 8.3511 eV 148.46 nm f=0.0449 9 -> 18 0.16997 11 -> 18 0.20283 12 -> 25 -0.38207 14 -> 24 0.18956 15 -> 25 0.44190 16 -> 24 0.13350 Excited state symmetry could not be determined. Excited State 48: Singlet-?Sym 8.4659 eV 146.45 nm f=0.0047 10 -> 18 -0.13874 11 -> 19 0.42203 11 -> 20 -0.10029 12 -> 24 0.14490 13 -> 25 -0.27386 16 -> 25 -0.35871 17 -> 26 -0.12824 Excited state symmetry could not be determined. Excited State 49: Singlet-?Sym 8.5347 eV 145.27 nm f=0.0072 12 -> 24 0.17872 13 -> 25 0.56597 14 -> 25 -0.14985 16 -> 25 -0.25379 17 -> 26 -0.13300 Excited state symmetry could not be determined. Excited State 50: Singlet-?Sym 8.5590 eV 144.86 nm f=0.0476 9 -> 18 0.23773 9 -> 21 -0.10893 12 -> 25 0.55921 14 -> 24 0.16000 15 -> 25 0.18534 16 -> 24 0.12335 Excited state symmetry could not be determined. Excited State 51: Singlet-?Sym 8.6839 eV 142.77 nm f=0.2859 9 -> 19 0.13759 10 -> 18 -0.23392 11 -> 19 0.33697 12 -> 24 -0.12475 13 -> 23 -0.12188 13 -> 25 0.19009 15 -> 24 0.10977 16 -> 25 0.23624 17 -> 26 0.30813 Excited state symmetry could not be determined. Excited State 52: Singlet-?Sym 8.8021 eV 140.86 nm f=0.0781 9 -> 18 0.40411 9 -> 21 -0.17843 10 -> 19 -0.35557 10 -> 20 0.16446 11 -> 18 -0.23278 12 -> 25 -0.10362 14 -> 24 -0.11676 16 -> 24 -0.11997 Excited state symmetry could not be determined. Excited State 53: Singlet-?Sym 9.0877 eV 136.43 nm f=0.0176 9 -> 18 0.35394 9 -> 21 -0.13203 10 -> 19 0.51300 10 -> 20 -0.23271 Excited state symmetry could not be determined. Excited State 54: Singlet-?Sym 9.1312 eV 135.78 nm f=0.1276 9 -> 19 0.39134 9 -> 20 -0.18456 10 -> 18 -0.37665 10 -> 21 0.12770 11 -> 19 -0.25328 11 -> 20 -0.17930 11 -> 22 0.13486 Excited state symmetry could not be determined. Excited State 55: Singlet-?Sym 9.3320 eV 132.86 nm f=0.0036 9 -> 19 0.19147 9 -> 20 -0.11745 11 -> 19 0.11032 11 -> 20 0.62832 Excited state symmetry could not be determined. Excited State 56: Singlet-?Sym 9.4502 eV 131.20 nm f=0.0001 9 -> 18 0.11097 11 -> 18 0.16742 11 -> 21 0.65746 Excited state symmetry could not be determined. Excited State 57: Singlet-?Sym 9.9269 eV 124.90 nm f=0.0898 9 -> 19 -0.15969 10 -> 21 -0.11013 11 -> 20 0.12382 11 -> 22 0.62371 Excited state symmetry could not be determined. Excited State 58: Singlet-?Sym 10.1835 eV 121.75 nm f=0.0587 9 -> 19 0.33123 9 -> 20 0.16026 10 -> 18 0.39232 10 -> 21 0.37676 11 -> 22 0.16012 Excited state symmetry could not be determined. Excited State 59: Singlet-?Sym 10.2192 eV 121.33 nm f=0.0058 10 -> 19 0.31440 10 -> 20 0.60465 10 -> 22 -0.17607 Excited state symmetry could not be determined. Excited State 60: Singlet-?Sym 10.3810 eV 119.43 nm f=0.0102 9 -> 19 0.25556 9 -> 20 0.51379 9 -> 22 -0.10894 10 -> 18 -0.12782 10 -> 21 -0.35821 Excited state symmetry could not be determined. Excited State 61: Singlet-?Sym 10.5161 eV 117.90 nm f=0.0015 9 -> 18 0.28759 9 -> 21 0.63861 Excited state symmetry could not be determined. Excited State 62: Singlet-?Sym 10.5483 eV 117.54 nm f=0.0134 9 -> 20 -0.10825 13 -> 26 -0.22757 14 -> 26 -0.16860 16 -> 26 0.62160 Excited state symmetry could not be determined. Excited State 63: Singlet-?Sym 10.5689 eV 117.31 nm f=0.0003 10 -> 22 -0.10237 15 -> 26 0.69151 Excited state symmetry could not be determined. Excited State 64: Singlet-?Sym 10.5832 eV 117.15 nm f=0.0067 14 -> 26 0.67593 16 -> 26 0.15536 Excited state symmetry could not be determined. Excited State 65: Singlet-?Sym 10.6283 eV 116.65 nm f=0.0279 10 -> 20 0.20416 10 -> 22 0.66168 15 -> 26 0.10575 Excited state symmetry could not be determined. Excited State 66: Singlet-?Sym 10.8176 eV 114.61 nm f=0.0205 12 -> 26 0.68915 Excited state symmetry could not be determined. Excited State 67: Singlet-?Sym 10.8435 eV 114.34 nm f=0.0617 9 -> 20 0.14800 9 -> 22 0.64442 13 -> 26 0.16776 16 -> 26 0.11937 Excited state symmetry could not be determined. Excited State 68: Singlet-?Sym 11.0120 eV 112.59 nm f=0.2751 13 -> 26 0.46924 16 -> 26 0.18971 17 -> 27 0.45247 Excited state symmetry could not be determined. Excited State 69: Singlet-?Sym 11.2364 eV 110.34 nm f=0.0388 9 -> 22 0.15440 11 -> 22 -0.10599 13 -> 26 -0.38285 17 -> 27 0.49671 Excited state symmetry could not be determined. Excited State 70: Singlet-?Sym 11.2902 eV 109.82 nm f=0.1466 17 -> 28 0.70338 Excited state symmetry could not be determined. Excited State 71: Singlet-?Sym 11.9781 eV 103.51 nm f=0.0030 9 -> 20 0.16411 10 -> 21 0.20362 10 -> 24 -0.10328 11 -> 23 0.58811 Excited state symmetry could not be determined. Excited State 72: Singlet-?Sym 12.3012 eV 100.79 nm f=0.2871 8 -> 19 -0.17201 8 -> 22 -0.18527 9 -> 19 0.14891 9 -> 20 -0.20594 10 -> 18 0.15162 10 -> 21 -0.27383 10 -> 24 0.18703 11 -> 23 0.34231 11 -> 25 0.16045 Excited state symmetry could not be determined. Excited State 73: Singlet-?Sym 12.4171 eV 99.85 nm f=0.0777 8 -> 18 -0.35009 11 -> 24 0.59391 Excited state symmetry could not be determined. Excited State 74: Singlet-?Sym 12.6541 eV 97.98 nm f=0.0315 8 -> 18 0.57085 11 -> 24 0.36581 Excited state symmetry could not be determined. Excited State 75: Singlet-?Sym 12.7865 eV 96.97 nm f=0.0391 8 -> 19 0.63941 8 -> 22 -0.10897 Excited state symmetry could not be determined. Excited State 76: Singlet-?Sym 13.0072 eV 95.32 nm f=0.0250 8 -> 19 0.10008 9 -> 23 -0.16948 11 -> 25 0.65290 Excited state symmetry could not be determined. Excited State 77: Singlet-?Sym 13.0195 eV 95.23 nm f=0.0256 10 -> 23 0.69314 Excited state symmetry could not be determined. Excited State 78: Singlet-?Sym 13.2098 eV 93.86 nm f=0.0462 8 -> 20 0.25230 9 -> 23 0.62160 10 -> 24 -0.12421 11 -> 25 0.10581 Excited state symmetry could not be determined. Excited State 79: Singlet-?Sym 13.5951 eV 91.20 nm f=0.0234 8 -> 20 0.44224 8 -> 22 0.35717 9 -> 23 -0.10560 10 -> 24 0.37574 Excited state symmetry could not be determined. Excited State 80: Singlet-?Sym 13.6694 eV 90.70 nm f=0.0946 8 -> 20 0.43166 8 -> 22 -0.38541 9 -> 23 -0.18270 10 -> 24 -0.26895 Excited state symmetry could not be determined. Excited State 81: Singlet-?Sym 13.6815 eV 90.62 nm f=0.0000 8 -> 21 0.25323 9 -> 24 0.65179 Excited state symmetry could not be determined. Excited State 82: Singlet-?Sym 13.7073 eV 90.45 nm f=0.0277 13 -> 27 0.17000 14 -> 27 -0.29484 16 -> 27 0.60106 Excited state symmetry could not be determined. Excited State 83: Singlet-?Sym 13.7865 eV 89.93 nm f=0.0004 15 -> 27 0.69466 Excited state symmetry could not be determined. Excited State 84: Singlet-?Sym 13.8366 eV 89.61 nm f=0.0129 13 -> 27 0.17118 14 -> 27 0.63163 16 -> 27 0.24642 Excited state symmetry could not be determined. Excited State 85: Singlet-?Sym 13.8615 eV 89.45 nm f=0.0883 8 -> 21 0.54201 9 -> 24 -0.23413 12 -> 27 0.28004 16 -> 28 -0.15842 Excited state symmetry could not be determined. Excited State 86: Singlet-?Sym 13.9655 eV 88.78 nm f=0.0186 10 -> 25 0.66982 12 -> 27 0.20578 Excited state symmetry could not be determined. Excited State 87: Singlet-?Sym 13.9713 eV 88.74 nm f=0.0231 8 -> 22 0.29146 9 -> 25 0.54077 10 -> 24 -0.29502 Excited state symmetry could not be determined. Excited State 88: Singlet-?Sym 14.0063 eV 88.52 nm f=0.0416 8 -> 21 -0.20786 10 -> 25 -0.19343 12 -> 27 0.59090 16 -> 28 0.21920 Excited state symmetry could not be determined. Excited State 89: Singlet-?Sym 14.0579 eV 88.20 nm f=0.0199 13 -> 27 0.64752 16 -> 27 -0.19898 Excited state symmetry could not be determined. Excited State 90: Singlet-?Sym 14.1756 eV 87.46 nm f=0.1117 8 -> 21 0.19565 12 -> 27 -0.12406 16 -> 28 0.65011 Excited state symmetry could not be determined. Excited State 91: Singlet-?Sym 14.3299 eV 86.52 nm f=0.0003 15 -> 28 0.70470 Excited state symmetry could not be determined. Excited State 92: Singlet-?Sym 14.3333 eV 86.50 nm f=0.0078 14 -> 28 0.70410 Excited state symmetry could not be determined. Excited State 93: Singlet-?Sym 14.5118 eV 85.44 nm f=0.0006 13 -> 28 0.70505 Excited state symmetry could not be determined. Excited State 94: Singlet-?Sym 14.5355 eV 85.30 nm f=0.0195 8 -> 22 0.13363 9 -> 25 -0.21136 10 -> 24 -0.15958 12 -> 28 0.60851 Excited state symmetry could not be determined. Excited State 95: Singlet-?Sym 14.5818 eV 85.03 nm f=0.0276 8 -> 22 -0.20256 9 -> 25 0.36340 10 -> 24 0.27093 11 -> 26 -0.16552 12 -> 28 0.34161 17 -> 29 0.13069 Excited state symmetry could not be determined. Excited State 96: Singlet-?Sym 15.3359 eV 80.85 nm f=0.4152 11 -> 26 0.63628 17 -> 29 0.18989 Excited state symmetry could not be determined. Excited State 97: Singlet-?Sym 15.9940 eV 77.52 nm f=0.0060 8 -> 23 0.68750 9 -> 26 0.11725 Excited state symmetry could not be determined. Excited State 98: Singlet-?Sym 16.1532 eV 76.76 nm f=0.0683 10 -> 26 0.68990 Excited state symmetry could not be determined. Excited State 99: Singlet-?Sym 16.3527 eV 75.82 nm f=0.1176 8 -> 23 -0.12790 9 -> 26 0.61119 11 -> 26 -0.11237 17 -> 29 0.26373 Excited state symmetry could not be determined. Excited State 100: Singlet-?Sym 16.5019 eV 75.13 nm f=0.0459 8 -> 25 -0.10372 9 -> 26 -0.29530 17 -> 29 0.58029 Excited state symmetry could not be determined. Excited State 101: Singlet-?Sym 16.6871 eV 74.30 nm f=0.0104 8 -> 24 0.69627 Excited state symmetry could not be determined. Excited State 102: Singlet-?Sym 17.1095 eV 72.47 nm f=0.0321 8 -> 25 0.68364 Excited state symmetry could not be determined. Excited State 103: Singlet-?Sym 17.8221 eV 69.57 nm f=0.0913 11 -> 27 0.69992 Excited state symmetry could not be determined. Excited State 104: Singlet-?Sym 18.1171 eV 68.43 nm f=0.0893 11 -> 28 0.70326 Excited state symmetry could not be determined. Excited State 105: Singlet-?Sym 18.7706 eV 66.05 nm f=0.0265 10 -> 27 0.70269 Excited state symmetry could not be determined. Excited State 106: Singlet-?Sym 18.8298 eV 65.84 nm f=0.0317 9 -> 27 -0.12223 14 -> 29 -0.15083 16 -> 29 0.67266 Excited state symmetry could not be determined. Excited State 107: Singlet-?Sym 18.9309 eV 65.49 nm f=0.0022 15 -> 29 0.70172 Excited state symmetry could not be determined. Excited State 108: Singlet-?Sym 18.9498 eV 65.43 nm f=0.0087 8 -> 26 0.11287 14 -> 29 0.67317 16 -> 29 0.13618 Excited state symmetry could not be determined. Excited State 109: Singlet-?Sym 18.9826 eV 65.31 nm f=0.0247 9 -> 27 -0.48866 10 -> 28 0.49974 Excited state symmetry could not be determined. Excited State 110: Singlet-?Sym 19.0666 eV 65.03 nm f=0.0008 8 -> 26 0.50045 9 -> 27 -0.17558 10 -> 28 -0.10456 13 -> 29 -0.41999 14 -> 29 -0.13876 Excited state symmetry could not be determined. Excited State 111: Singlet-?Sym 19.1162 eV 64.86 nm f=0.0151 12 -> 29 0.69959 Excited state symmetry could not be determined. Excited State 112: Singlet-?Sym 19.1445 eV 64.76 nm f=0.0313 8 -> 26 0.38073 9 -> 27 -0.13932 10 -> 28 -0.11244 13 -> 29 0.55822 Excited state symmetry could not be determined. Excited State 113: Singlet-?Sym 19.2385 eV 64.45 nm f=0.0047 9 -> 28 0.70385 Excited state symmetry could not be determined. Excited State 114: Singlet-?Sym 19.7160 eV 62.88 nm f=0.0017 17 -> 30 0.69433 Excited state symmetry could not be determined. Excited State 115: Singlet-?Sym 20.3632 eV 60.89 nm f=0.0144 8 -> 26 0.22666 9 -> 27 0.35052 10 -> 28 0.38029 11 -> 29 -0.23805 17 -> 31 -0.27814 Excited state symmetry could not be determined. Excited State 116: Singlet-?Sym 20.7083 eV 59.87 nm f=0.0136 8 -> 26 0.10794 9 -> 27 0.12358 10 -> 28 0.16366 11 -> 29 -0.12165 17 -> 31 0.63646 17 -> 33 0.10487 Excited state symmetry could not be determined. Excited State 117: Singlet-?Sym 21.4497 eV 57.80 nm f=0.0136 17 -> 32 0.70459 Excited state symmetry could not be determined. Excited State 118: Singlet-?Sym 22.0360 eV 56.26 nm f=0.0047 8 -> 27 0.68690 17 -> 33 -0.11554 Excited state symmetry could not be determined. Excited State 119: Singlet-?Sym 22.3621 eV 55.44 nm f=0.0014 8 -> 28 0.70142 Excited state symmetry could not be determined. Excited State 120: Singlet-?Sym 22.4566 eV 55.21 nm f=0.0027 16 -> 30 0.63757 17 -> 33 -0.27045 Excited state symmetry could not be determined. Excited State 121: Singlet-?Sym 22.5711 eV 54.93 nm f=0.0205 8 -> 27 0.11405 11 -> 29 0.11321 14 -> 30 -0.15220 16 -> 30 0.24598 17 -> 33 0.59985 Excited state symmetry could not be determined. Excited State 122: Singlet-?Sym 22.6494 eV 54.74 nm f=0.0005 15 -> 30 0.69870 Excited state symmetry could not be determined. Excited State 123: Singlet-?Sym 22.6796 eV 54.67 nm f=0.0035 14 -> 30 0.67924 16 -> 30 0.11054 17 -> 33 0.10174 Excited state symmetry could not be determined. Excited State 124: Singlet-?Sym 22.8199 eV 54.33 nm f=0.0001 12 -> 30 0.69687 Excited state symmetry could not be determined. Excited State 125: Singlet-?Sym 22.9238 eV 54.09 nm f=0.0045 13 -> 30 0.68206 16 -> 30 -0.10856 Excited state symmetry could not be determined. Excited State 126: Singlet-?Sym 23.5596 eV 52.63 nm f=0.0177 16 -> 31 0.69654 Excited state symmetry could not be determined. Excited State 127: Singlet-?Sym 23.7515 eV 52.20 nm f=0.0034 10 -> 29 -0.36572 12 -> 31 0.13895 15 -> 31 0.58315 Excited state symmetry could not be determined. Excited State 128: Singlet-?Sym 23.7799 eV 52.14 nm f=0.0013 14 -> 31 0.70086 Excited state symmetry could not be determined. Excited State 129: Singlet-?Sym 23.7820 eV 52.13 nm f=0.0034 10 -> 29 0.55677 12 -> 31 -0.16793 15 -> 31 0.39129 Excited state symmetry could not be determined. Excited State 130: Singlet-?Sym 23.9216 eV 51.83 nm f=0.0001 10 -> 29 0.21453 12 -> 31 0.66570 Excited state symmetry could not be determined. Excited State 131: Singlet-?Sym 23.9278 eV 51.82 nm f=0.0123 9 -> 29 0.50388 11 -> 29 0.24152 13 -> 31 0.40035 Excited state symmetry could not be determined. Excited State 132: Singlet-?Sym 24.0113 eV 51.64 nm f=0.0169 9 -> 29 -0.38585 13 -> 31 0.56150 Excited state symmetry could not be determined. Excited State 133: Singlet-?Sym 24.2426 eV 51.14 nm f=0.0024 14 -> 32 0.10453 16 -> 32 0.69093 Excited state symmetry could not be determined. Excited State 134: Singlet-?Sym 24.3836 eV 50.85 nm f=0.0000 14 -> 32 0.68258 16 -> 32 -0.10210 Excited state symmetry could not be determined. Excited State 135: Singlet-?Sym 24.4381 eV 50.73 nm f=0.0013 12 -> 32 -0.15559 15 -> 32 0.67657 Excited state symmetry could not be determined. Excited State 136: Singlet-?Sym 24.5904 eV 50.42 nm f=0.0006 13 -> 32 0.69012 Excited state symmetry could not be determined. Excited State 137: Singlet-?Sym 24.7162 eV 50.16 nm f=0.0039 12 -> 32 0.65608 15 -> 32 0.13661 Excited state symmetry could not be determined. Excited State 138: Singlet-?Sym 24.8934 eV 49.81 nm f=0.0090 9 -> 27 0.10950 9 -> 29 -0.24134 10 -> 28 0.11149 11 -> 29 0.48235 11 -> 30 -0.11865 11 -> 31 0.10994 16 -> 33 -0.17513 17 -> 35 0.19085 Excited state symmetry could not be determined. Excited State 139: Singlet-?Sym 25.0281 eV 49.54 nm f=0.0108 17 -> 34 0.69404 Excited state symmetry could not be determined. Excited State 140: Singlet-?Sym 25.0638 eV 49.47 nm f=0.0111 11 -> 29 -0.10877 16 -> 33 0.15794 17 -> 35 0.65773 Excited state symmetry could not be determined. Excited State 141: Singlet-?Sym 25.2942 eV 49.02 nm f=0.0019 11 -> 29 0.15395 14 -> 33 -0.12034 16 -> 33 0.64627 17 -> 35 -0.11014 Excited state symmetry could not be determined. Excited State 142: Singlet-?Sym 25.3793 eV 48.85 nm f=0.0000 15 -> 33 0.68256 15 -> 35 -0.16181 Excited state symmetry could not be determined. Excited State 143: Singlet-?Sym 25.4450 eV 48.73 nm f=0.0011 14 -> 33 0.67135 15 -> 34 -0.14014 16 -> 33 0.10554 Excited state symmetry could not be determined. Excited State 144: Singlet-?Sym 25.5616 eV 48.50 nm f=0.0000 12 -> 33 0.69187 Excited state symmetry could not be determined. Excited State 145: Singlet-?Sym 25.5837 eV 48.46 nm f=0.0017 13 -> 33 0.69087 Excited state symmetry could not be determined. Excited State 146: Singlet-?Sym 26.0659 eV 47.57 nm f=0.0000 13 -> 34 0.13272 14 -> 34 0.53137 15 -> 33 -0.12592 15 -> 35 -0.40942 16 -> 34 -0.13367 Excited state symmetry could not be determined. Excited State 147: Singlet-?Sym 26.0729 eV 47.55 nm f=0.0000 13 -> 35 0.10962 14 -> 33 0.14610 14 -> 35 0.46150 15 -> 34 0.48868 16 -> 35 -0.11848 Excited state symmetry could not be determined. Excited State 148: Singlet-?Sym 26.3807 eV 47.00 nm f=0.0002 13 -> 34 0.17821 14 -> 34 0.36678 15 -> 33 0.10577 15 -> 35 0.53841 16 -> 34 -0.12778 Excited state symmetry could not be determined. Excited State 149: Singlet-?Sym 26.5466 eV 46.70 nm f=0.0000 12 -> 35 0.43814 13 -> 34 0.49500 14 -> 34 -0.11896 16 -> 34 0.19551 Excited state symmetry could not be determined. Excited State 150: Singlet-?Sym 26.5525 eV 46.69 nm f=0.0051 11 -> 30 -0.22821 12 -> 34 0.46990 13 -> 35 -0.42929 15 -> 34 0.12113 Excited state symmetry could not be determined. Excited State 151: Singlet-?Sym 26.5614 eV 46.68 nm f=0.0235 8 -> 29 0.18255 9 -> 30 0.14570 11 -> 30 0.56923 11 -> 31 0.15231 12 -> 34 0.18135 13 -> 35 -0.15580 16 -> 35 -0.13502 Excited state symmetry could not be determined. Excited State 152: Singlet-?Sym 26.6393 eV 46.54 nm f=0.0006 12 -> 35 -0.10494 14 -> 34 0.21943 16 -> 34 0.63564 Excited state symmetry could not be determined. Excited State 153: Singlet-?Sym 26.6993 eV 46.44 nm f=0.0021 11 -> 30 0.10120 13 -> 35 -0.10339 14 -> 35 0.18453 16 -> 35 0.64483 Excited state symmetry could not be determined. Excited State 154: Singlet-?Sym 26.9782 eV 45.96 nm f=0.0259 10 -> 30 0.63556 10 -> 31 -0.11789 12 -> 35 -0.17888 13 -> 34 0.13749 Excited state symmetry could not be determined. Excited State 155: Singlet-?Sym 26.9884 eV 45.94 nm f=0.0002 12 -> 34 0.42788 13 -> 35 0.46887 14 -> 35 -0.17419 15 -> 34 0.15890 16 -> 35 0.12241 Excited state symmetry could not be determined. Excited State 156: Singlet-?Sym 27.0354 eV 45.86 nm f=0.0103 10 -> 30 0.22748 12 -> 35 0.48279 13 -> 34 -0.40085 14 -> 34 0.11372 15 -> 35 0.10875 Excited state symmetry could not be determined. Excited State 157: Singlet-?Sym 27.0803 eV 45.78 nm f=0.1413 8 -> 29 0.64260 9 -> 30 -0.20014 11 -> 30 -0.11995 Excited state symmetry could not be determined. Excited State 158: Singlet-?Sym 27.2194 eV 45.55 nm f=0.0556 8 -> 29 0.11778 9 -> 30 0.53777 9 -> 31 -0.20740 11 -> 31 -0.35086 Excited state symmetry could not be determined. Excited State 159: Singlet-?Sym 27.4135 eV 45.23 nm f=0.0016 10 -> 31 -0.12031 17 -> 36 0.67308 Excited state symmetry could not be determined. Excited State 160: Singlet-?Sym 27.5466 eV 45.01 nm f=0.0146 7 -> 18 0.30601 7 -> 21 -0.12780 10 -> 31 0.58818 17 -> 36 0.15376 Excited state symmetry could not be determined. Excited State 161: Singlet-?Sym 27.8182 eV 44.57 nm f=0.0006 7 -> 19 -0.25670 7 -> 20 0.11128 9 -> 30 -0.15661 9 -> 31 -0.13993 10 -> 32 0.13711 11 -> 31 -0.11994 17 -> 37 0.56649 Excited state symmetry could not be determined. Excited State 162: Singlet-?Sym 27.9696 eV 44.33 nm f=0.0379 7 -> 19 0.26365 9 -> 30 0.18321 9 -> 31 0.33383 10 -> 32 -0.26720 11 -> 31 0.11614 17 -> 37 0.36989 Excited state symmetry could not be determined. Excited State 163: Singlet-?Sym 28.0384 eV 44.22 nm f=0.0035 7 -> 18 0.42736 7 -> 21 -0.11659 9 -> 32 0.11284 10 -> 31 -0.22154 11 -> 32 0.46491 Excited state symmetry could not be determined. Excited State 164: Singlet-?Sym 28.0773 eV 44.16 nm f=0.0023 7 -> 18 -0.36744 9 -> 32 0.10468 10 -> 31 0.26268 11 -> 32 0.48820 Excited state symmetry could not be determined. Excited State 165: Singlet-?Sym 28.2956 eV 43.82 nm f=0.0383 7 -> 19 0.37884 7 -> 20 -0.15319 9 -> 30 -0.15534 10 -> 32 0.32333 11 -> 30 0.10862 11 -> 31 -0.34922 Excited state symmetry could not be determined. Excited State 166: Singlet-?Sym 28.3935 eV 43.67 nm f=0.0380 7 -> 19 -0.36114 8 -> 30 0.11998 9 -> 31 0.45094 11 -> 31 -0.21663 12 -> 36 0.10335 17 -> 37 -0.12787 Excited state symmetry could not be determined. Excited State 167: Singlet-?Sym 28.5446 eV 43.44 nm f=0.0524 9 -> 31 -0.21033 11 -> 31 0.10728 12 -> 34 -0.13158 12 -> 36 0.31751 13 -> 35 -0.12407 13 -> 37 0.26343 14 -> 35 -0.27276 15 -> 34 0.27294 15 -> 36 0.21292 17 -> 37 -0.10002 Excited state symmetry could not be determined. Excited State 168: Singlet-?Sym 28.8248 eV 43.01 nm f=0.0032 9 -> 32 0.56388 14 -> 36 -0.16966 16 -> 36 -0.35368 Excited state symmetry could not be determined. Excited State 169: Singlet-?Sym 28.9669 eV 42.80 nm f=0.1189 7 -> 19 -0.14532 7 -> 20 -0.18870 8 -> 30 -0.10872 10 -> 32 -0.15654 11 -> 33 0.60432 15 -> 36 -0.10013 16 -> 37 -0.10349 Excited state symmetry could not be determined. Excited State 170: Singlet-?Sym 29.0743 eV 42.64 nm f=0.0003 9 -> 32 0.31709 11 -> 32 -0.14385 14 -> 36 0.52495 16 -> 36 0.29315 Excited state symmetry could not be determined. Excited State 171: Singlet-?Sym 29.0873 eV 42.62 nm f=0.0051 7 -> 19 0.20323 7 -> 20 0.58609 7 -> 22 -0.23124 11 -> 33 0.20571 Excited state symmetry could not be determined. Excited State 172: Singlet-?Sym 29.1454 eV 42.54 nm f=0.0052 12 -> 36 -0.24548 14 -> 37 0.26878 15 -> 36 0.57209 Excited state symmetry could not be determined. Excited State 173: Singlet-?Sym 29.1646 eV 42.51 nm f=0.0003 9 -> 32 0.18290 14 -> 36 -0.35538 15 -> 37 0.30617 16 -> 36 0.45314 Excited state symmetry could not be determined. Excited State 174: Singlet-?Sym 29.2308 eV 42.42 nm f=0.0037 7 -> 18 0.23120 7 -> 21 0.63788 10 -> 33 -0.13440 Excited state symmetry could not be determined. Excited State 175: Singlet-?Sym 29.3552 eV 42.24 nm f=0.0017 8 -> 30 -0.12780 10 -> 32 -0.12520 14 -> 37 -0.26181 16 -> 37 0.60699 Excited state symmetry could not be determined. Excited State 176: Singlet-?Sym 29.4378 eV 42.12 nm f=0.0020 7 -> 20 0.23081 7 -> 22 0.65475 Excited state symmetry could not be determined. Excited State 177: Singlet-?Sym 29.4784 eV 42.06 nm f=0.0019 9 -> 32 0.11377 13 -> 36 0.65656 15 -> 37 -0.13893 Excited state symmetry could not be determined. Excited State 178: Singlet-?Sym 29.5792 eV 41.92 nm f=0.1087 7 -> 19 -0.10316 8 -> 30 0.24775 9 -> 30 0.17442 9 -> 33 0.40340 10 -> 32 0.31423 11 -> 31 0.16718 11 -> 33 0.17095 16 -> 37 0.16306 Excited state symmetry could not be determined. Excited State 179: Singlet-?Sym 29.7175 eV 41.72 nm f=0.0031 12 -> 36 -0.45259 13 -> 37 0.46167 14 -> 37 -0.21487 Excited state symmetry could not be determined. Excited State 180: Singlet-?Sym 29.7775 eV 41.64 nm f=0.0001 12 -> 37 0.15340 13 -> 36 0.18493 14 -> 36 0.17834 15 -> 37 0.59643 16 -> 36 -0.19973 Excited state symmetry could not be determined. Excited State 181: Singlet-?Sym 29.8577 eV 41.53 nm f=0.0746 7 -> 21 0.15334 10 -> 33 0.60584 12 -> 37 0.28669 Excited state symmetry could not be determined. Excited State 182: Singlet-?Sym 29.9021 eV 41.46 nm f=0.0001 13 -> 37 0.25466 14 -> 37 0.53426 15 -> 36 -0.26866 16 -> 37 0.24722 Excited state symmetry could not be determined. Excited State 183: Singlet-?Sym 29.9127 eV 41.45 nm f=0.0189 10 -> 33 -0.29382 12 -> 37 0.60915 Excited state symmetry could not be determined. Excited State 184: Singlet-?Sym 30.2604 eV 40.97 nm f=0.1511 8 -> 30 -0.42861 8 -> 31 0.18913 9 -> 33 0.46925 11 -> 33 -0.11895 Excited state symmetry could not be determined. Excited State 185: Singlet-?Sym 31.1740 eV 39.77 nm f=0.1953 7 -> 23 -0.10517 8 -> 30 0.25798 8 -> 31 0.59455 8 -> 33 -0.15855 10 -> 32 -0.10125 Excited state symmetry could not be determined. Excited State 186: Singlet-?Sym 31.5462 eV 39.30 nm f=0.0059 17 -> 38 0.68436 Excited state symmetry could not be determined. Excited State 187: Singlet-?Sym 31.7921 eV 39.00 nm f=0.0074 7 -> 23 0.66835 8 -> 31 0.15281 Excited state symmetry could not be determined. Excited State 188: Singlet-?Sym 31.8572 eV 38.92 nm f=0.0730 8 -> 32 0.68525 Excited state symmetry could not be determined. Excited State 189: Singlet-?Sym 32.2692 eV 38.42 nm f=0.0001 11 -> 34 0.69448 Excited state symmetry could not be determined. Excited State 190: Singlet-?Sym 32.2920 eV 38.39 nm f=0.0059 11 -> 35 0.66214 16 -> 38 0.17835 Excited state symmetry could not be determined. Excited State 191: Singlet-?Sym 32.3651 eV 38.31 nm f=0.0101 11 -> 35 -0.21404 12 -> 36 -0.13330 13 -> 37 -0.17507 14 -> 35 -0.13272 15 -> 34 0.13049 16 -> 38 0.57217 17 -> 38 0.11775 Excited state symmetry could not be determined. Excited State 192: Singlet-?Sym 32.4416 eV 38.22 nm f=0.0008 7 -> 24 0.69804 Excited state symmetry could not be determined. Excited State 193: Singlet-?Sym 32.7648 eV 37.84 nm f=0.0009 7 -> 25 0.68544 Excited state symmetry could not be determined. Excited State 194: Singlet-?Sym 33.3734 eV 37.15 nm f=0.0103 8 -> 33 -0.11521 9 -> 35 0.12522 10 -> 34 0.13790 13 -> 38 -0.34087 14 -> 38 0.52188 Excited state symmetry could not be determined. Excited State 195: Singlet-?Sym 33.3867 eV 37.14 nm f=0.0061 12 -> 38 0.31617 15 -> 38 0.62618 Excited state symmetry could not be determined. Excited State 196: Singlet-?Sym 33.4559 eV 37.06 nm f=0.0279 7 -> 26 0.12864 8 -> 30 0.12768 8 -> 33 0.15758 9 -> 35 -0.20903 10 -> 32 -0.11315 10 -> 34 -0.22933 13 -> 38 0.27885 14 -> 38 0.43751 16 -> 38 -0.10243 Excited state symmetry could not be determined. Excited State 197: Singlet-?Sym 33.5003 eV 37.01 nm f=0.0053 12 -> 38 0.61816 15 -> 38 -0.31664 Excited state symmetry could not be determined. Excited State 198: Singlet-?Sym 33.5486 eV 36.96 nm f=0.0437 7 -> 26 -0.11829 8 -> 30 -0.11327 8 -> 33 -0.13231 9 -> 35 0.16728 10 -> 34 0.27486 13 -> 38 0.54217 Excited state symmetry could not be determined. Excited State 199: Singlet-?Sym 33.6139 eV 36.88 nm f=0.0152 8 -> 33 0.11907 9 -> 35 -0.35944 10 -> 34 0.56576 Excited state symmetry could not be determined. Excited State 200: Singlet-?Sym 33.6168 eV 36.88 nm f=0.0067 9 -> 34 0.13003 10 -> 35 0.69066 Excited state symmetry could not be determined. Excited State 201: Singlet-?Sym 33.6844 eV 36.81 nm f=0.0119 9 -> 34 0.68320 10 -> 35 -0.12154 Excited state symmetry could not be determined. Excited State 202: Singlet-?Sym 33.8233 eV 36.66 nm f=0.0754 7 -> 26 0.19060 8 -> 30 0.15373 8 -> 33 0.25249 9 -> 35 0.51961 10 -> 32 -0.12072 10 -> 34 0.17190 Excited state symmetry could not be determined. Excited State 203: Singlet-?Sym 34.5496 eV 35.89 nm f=0.0636 7 -> 26 0.47810 8 -> 31 -0.12136 8 -> 33 -0.44703 11 -> 37 -0.13676 Excited state symmetry could not be determined. Excited State 204: Singlet-?Sym 34.6411 eV 35.79 nm f=0.0115 11 -> 36 0.69982 Excited state symmetry could not be determined. Excited State 205: Singlet-?Sym 34.9899 eV 35.43 nm f=0.0043 7 -> 26 0.21574 11 -> 37 0.66187 Excited state symmetry could not be determined. Excited State 206: Singlet-?Sym 35.8564 eV 34.58 nm f=0.0503 7 -> 26 -0.13614 8 -> 33 -0.15752 10 -> 36 0.64965 Excited state symmetry could not be determined. Excited State 207: Singlet-?Sym 35.9935 eV 34.45 nm f=0.0285 9 -> 36 0.69737 Excited state symmetry could not be determined. Excited State 208: Singlet-?Sym 36.2887 eV 34.17 nm f=0.0456 10 -> 37 0.69835 Excited state symmetry could not be determined. Excited State 209: Singlet-?Sym 36.3603 eV 34.10 nm f=0.0091 9 -> 37 0.69318 Excited state symmetry could not be determined. Excited State 210: Singlet-?Sym 36.5606 eV 33.91 nm f=0.0018 8 -> 34 0.70400 Excited state symmetry could not be determined. Excited State 211: Singlet-?Sym 36.5882 eV 33.89 nm f=0.0027 8 -> 35 0.70293 Excited state symmetry could not be determined. Excited State 212: Singlet-?Sym 37.2347 eV 33.30 nm f=0.0012 7 -> 26 0.20808 7 -> 27 0.54903 8 -> 33 0.12142 10 -> 32 0.10686 10 -> 36 0.18061 Excited state symmetry could not be determined. Excited State 213: Singlet-?Sym 37.9502 eV 32.67 nm f=0.0026 7 -> 28 0.70382 Excited state symmetry could not be determined. Excited State 214: Singlet-?Sym 38.3389 eV 32.34 nm f=0.0068 7 -> 26 -0.21707 7 -> 27 0.42612 7 -> 29 0.17130 8 -> 30 0.10339 8 -> 31 -0.10309 8 -> 33 -0.12811 8 -> 37 -0.15262 9 -> 33 0.11598 9 -> 38 -0.18201 10 -> 32 -0.14229 10 -> 36 -0.13219 Excited state symmetry could not be determined. Excited State 215: Singlet-?Sym 38.8600 eV 31.91 nm f=0.0061 8 -> 36 0.70483 Excited state symmetry could not be determined. Excited State 216: Singlet-?Sym 38.9793 eV 31.81 nm f=0.0173 11 -> 38 0.68355 Excited state symmetry could not be determined. Excited State 217: Singlet-?Sym 39.2887 eV 31.56 nm f=0.0013 8 -> 37 0.67948 9 -> 38 -0.12479 Excited state symmetry could not be determined. Excited State 218: Singlet-?Sym 39.9708 eV 31.02 nm f=0.0003 10 -> 38 0.70632 Excited state symmetry could not be determined. Excited State 219: Singlet-?Sym 40.3961 eV 30.69 nm f=0.0009 7 -> 29 0.16717 9 -> 38 0.64724 Excited state symmetry could not be determined. Excited State 220: Singlet-?Sym 43.0572 eV 28.80 nm f=0.0162 7 -> 29 -0.11595 8 -> 38 0.69217 Excited state symmetry could not be determined. Excited State 221: Singlet-?Sym 43.4614 eV 28.53 nm f=0.0140 7 -> 29 0.62752 7 -> 31 0.15499 7 -> 33 0.10173 8 -> 38 0.10348 Excited state symmetry could not be determined. Excited State 222: Singlet-?Sym 46.2263 eV 26.82 nm f=0.0193 7 -> 30 0.68120 Excited state symmetry could not be determined. Excited State 223: Singlet-?Sym 46.4237 eV 26.71 nm f=0.0113 7 -> 30 0.11138 12 -> 36 0.20512 13 -> 37 0.21811 13 -> 39 0.10460 14 -> 35 0.18613 15 -> 34 -0.18488 16 -> 38 0.26516 16 -> 39 0.13137 17 -> 39 0.11138 Excited state symmetry could not be determined. Excited State 224: Singlet-?Sym 47.5711 eV 26.06 nm f=0.0440 7 -> 31 0.59757 7 -> 33 -0.29474 17 -> 39 -0.14496 Excited state symmetry could not be determined. Excited State 225: Singlet-?Sym 47.8162 eV 25.93 nm f=0.0369 7 -> 32 0.70125 Excited state symmetry could not be determined. Excited State 226: Singlet-?Sym 47.8731 eV 25.90 nm f=0.0959 7 -> 31 0.14964 17 -> 39 0.67629 Excited state symmetry could not be determined. Excited State 227: Singlet-?Sym 50.4521 eV 24.57 nm f=0.2177 7 -> 31 0.21994 7 -> 33 0.58657 16 -> 39 -0.15478 Excited state symmetry could not be determined. Excited State 228: Singlet-?Sym 50.8384 eV 24.39 nm f=0.0230 7 -> 33 0.15066 13 -> 39 -0.23288 14 -> 39 0.23865 16 -> 39 0.59006 Excited state symmetry could not be determined. Excited State 229: Singlet-?Sym 50.8799 eV 24.37 nm f=0.0024 15 -> 39 0.70636 Excited state symmetry could not be determined. Excited State 230: Singlet-?Sym 50.9044 eV 24.36 nm f=0.0011 13 -> 39 0.18890 14 -> 39 0.65467 16 -> 39 -0.18430 Excited state symmetry could not be determined. Excited State 231: Singlet-?Sym 51.0556 eV 24.28 nm f=0.0330 12 -> 39 0.70495 Excited state symmetry could not be determined. Excited State 232: Singlet-?Sym 51.2832 eV 24.18 nm f=0.0097 13 -> 39 0.62349 16 -> 39 0.26967 Excited state symmetry could not be determined. Excited State 233: Singlet-?Sym 52.4061 eV 23.66 nm f=0.0001 7 -> 34 0.70696 Excited state symmetry could not be determined. Excited State 234: Singlet-?Sym 52.4357 eV 23.64 nm f=0.0004 7 -> 35 0.70649 Excited state symmetry could not be determined. Excited State 235: Singlet-?Sym 54.6289 eV 22.70 nm f=0.0228 9 -> 39 0.12260 11 -> 39 0.69242 Excited state symmetry could not be determined. Excited State 236: Singlet-?Sym 54.6921 eV 22.67 nm f=0.0006 7 -> 36 0.70628 Excited state symmetry could not be determined. Excited State 237: Singlet-?Sym 55.1680 eV 22.47 nm f=0.0261 10 -> 39 0.70373 Excited state symmetry could not be determined. Excited State 238: Singlet-?Sym 55.3875 eV 22.38 nm f=0.0502 7 -> 37 0.62755 9 -> 39 0.29173 Excited state symmetry could not be determined. Excited State 239: Singlet-?Sym 55.5828 eV 22.31 nm f=0.1053 7 -> 37 -0.28832 9 -> 39 0.62717 11 -> 39 -0.10579 Excited state symmetry could not be determined. Excited State 240: Singlet-?Sym 58.7929 eV 21.09 nm f=0.0111 7 -> 38 0.70619 Excited state symmetry could not be determined. Excited State 241: Singlet-?Sym 59.2446 eV 20.93 nm f=0.0101 8 -> 39 0.67977 Excited state symmetry could not be determined. Excited State 242: Singlet-?Sym 71.8567 eV 17.25 nm f=0.0594 17 -> 40 0.70343 Excited state symmetry could not be determined. Excited State 243: Singlet-?Sym 72.4345 eV 17.12 nm f=0.0001 6 -> 18 0.68323 6 -> 21 -0.15628 Excited state symmetry could not be determined. Excited State 244: Singlet-?Sym 72.5835 eV 17.08 nm f=0.0005 4 -> 19 -0.14686 5 -> 18 0.53770 5 -> 21 -0.10370 6 -> 19 -0.39799 Excited state symmetry could not be determined. Excited State 245: Singlet-?Sym 72.6611 eV 17.06 nm f=0.0001 4 -> 18 0.17685 5 -> 19 0.65044 5 -> 20 -0.15478 5 -> 22 0.11097 Excited state symmetry could not be determined. Excited State 246: Singlet-?Sym 72.7697 eV 17.04 nm f=0.0055 4 -> 19 -0.22939 5 -> 18 0.34869 6 -> 19 0.54528 Excited state symmetry could not be determined. Excited State 247: Singlet-?Sym 72.9544 eV 16.99 nm f=0.0091 4 -> 18 0.67173 5 -> 19 -0.17893 Excited state symmetry could not be determined. Excited State 248: Singlet-?Sym 73.2916 eV 16.92 nm f=0.0123 4 -> 19 0.62687 5 -> 18 0.26042 Excited state symmetry could not be determined. Excited State 249: Singlet-?Sym 73.6918 eV 16.82 nm f=0.0023 6 -> 19 0.14918 6 -> 20 0.66304 6 -> 22 -0.14649 Excited state symmetry could not be determined. Excited State 250: Singlet-?Sym 73.7317 eV 16.82 nm f=0.0009 5 -> 19 0.17458 5 -> 20 0.66436 5 -> 22 -0.14225 Excited state symmetry could not be determined. Excited State 251: Singlet-?Sym 73.8803 eV 16.78 nm f=0.0002 6 -> 18 0.15219 6 -> 21 0.68599 Excited state symmetry could not be determined. Excited State 252: Singlet-?Sym 73.9947 eV 16.76 nm f=0.0017 4 -> 19 -0.13103 4 -> 20 -0.45038 4 -> 22 0.14824 5 -> 21 0.46122 6 -> 22 0.14557 Excited state symmetry could not be determined. Excited State 253: Singlet-?Sym 74.0532 eV 16.74 nm f=0.0006 4 -> 20 -0.18919 5 -> 21 -0.35763 6 -> 22 0.56393 Excited state symmetry could not be determined. Excited State 254: Singlet-?Sym 74.1401 eV 16.72 nm f=0.0011 4 -> 21 -0.25143 5 -> 20 0.16423 5 -> 22 0.63100 Excited state symmetry could not be determined. Excited State 255: Singlet-?Sym 74.2144 eV 16.71 nm f=0.0010 4 -> 20 0.48497 4 -> 22 0.17626 5 -> 21 0.28317 6 -> 20 0.11108 6 -> 22 0.34056 16 -> 40 -0.12917 Excited state symmetry could not be determined. Excited State 256: Singlet-?Sym 74.3521 eV 16.68 nm f=0.0048 4 -> 21 0.65086 5 -> 22 0.25820 Excited state symmetry could not be determined. Excited State 257: Singlet-?Sym 74.3769 eV 16.67 nm f=0.0080 4 -> 22 -0.10289 14 -> 40 0.54139 16 -> 40 -0.43177 Excited state symmetry could not be determined. Excited State 258: Singlet-?Sym 74.3948 eV 16.67 nm f=0.0011 15 -> 40 0.70653 Excited state symmetry could not be determined. Excited State 259: Singlet-?Sym 74.4501 eV 16.65 nm f=0.0014 4 -> 22 0.24701 14 -> 40 0.44353 16 -> 40 0.46777 Excited state symmetry could not be determined. Excited State 260: Singlet-?Sym 74.5924 eV 16.62 nm f=0.0585 4 -> 22 0.49066 5 -> 21 -0.16332 13 -> 40 -0.42743 16 -> 40 -0.15453 Excited state symmetry could not be determined. Excited State 261: Singlet-?Sym 74.6344 eV 16.61 nm f=0.0423 12 -> 40 0.70566 Excited state symmetry could not be determined. Excited State 262: Singlet-?Sym 74.6553 eV 16.61 nm f=0.0285 4 -> 22 0.34072 5 -> 21 -0.12104 13 -> 40 0.55362 16 -> 40 -0.18188 Excited state symmetry could not be determined. Excited State 263: Singlet-?Sym 75.5133 eV 16.42 nm f=0.0041 7 -> 39 0.68282 Excited state symmetry could not be determined. Excited State 264: Singlet-?Sym 76.1151 eV 16.29 nm f=0.0035 5 -> 23 0.69760 Excited state symmetry could not be determined. Excited State 265: Singlet-?Sym 76.2086 eV 16.27 nm f=0.0047 5 -> 24 -0.22665 6 -> 23 0.65885 Excited state symmetry could not be determined. Excited State 266: Singlet-?Sym 76.3883 eV 16.23 nm f=0.0016 4 -> 23 0.69056 4 -> 25 0.10136 Excited state symmetry could not be determined. Excited State 267: Singlet-?Sym 76.5405 eV 16.20 nm f=0.0000 6 -> 24 0.70361 Excited state symmetry could not be determined. Excited State 268: Singlet-?Sym 76.8594 eV 16.13 nm f=0.0032 5 -> 24 0.55029 6 -> 23 0.19429 6 -> 25 -0.37611 Excited state symmetry could not be determined. Excited State 269: Singlet-?Sym 76.9041 eV 16.12 nm f=0.0010 4 -> 24 0.70336 Excited state symmetry could not be determined. Excited State 270: Singlet-?Sym 77.0951 eV 16.08 nm f=0.0082 5 -> 25 0.70106 Excited state symmetry could not be determined. Excited State 271: Singlet-?Sym 77.1691 eV 16.07 nm f=0.0051 4 -> 25 0.31379 5 -> 24 0.28716 6 -> 25 0.55085 Excited state symmetry could not be determined. Excited State 272: Singlet-?Sym 77.5893 eV 15.98 nm f=0.0018 4 -> 23 -0.11487 4 -> 25 0.61289 5 -> 24 -0.21188 6 -> 25 -0.21697 Excited state symmetry could not be determined. Excited State 273: Singlet-?Sym 78.9733 eV 15.70 nm f=0.0644 11 -> 40 0.70380 Excited state symmetry could not be determined. Excited State 274: Singlet-?Sym 79.4628 eV 15.60 nm f=0.0010 6 -> 26 0.69925 Excited state symmetry could not be determined. Excited State 275: Singlet-?Sym 79.4696 eV 15.60 nm f=0.0013 5 -> 26 0.70385 Excited state symmetry could not be determined. Excited State 276: Singlet-?Sym 79.8867 eV 15.52 nm f=0.0763 10 -> 40 0.70678 Excited state symmetry could not be determined. Excited State 277: Singlet-?Sym 79.9787 eV 15.50 nm f=0.0255 4 -> 26 0.69382 Excited state symmetry could not be determined. Excited State 278: Singlet-?Sym 80.0972 eV 15.48 nm f=0.0685 9 -> 40 0.70379 Excited state symmetry could not be determined. Excited State 279: Singlet-?Sym 82.6435 eV 15.00 nm f=0.0019 6 -> 27 0.70081 Excited state symmetry could not be determined. Excited State 280: Singlet-?Sym 82.6813 eV 15.00 nm f=0.0004 5 -> 27 0.70487 Excited state symmetry could not be determined. Excited State 281: Singlet-?Sym 82.9979 eV 14.94 nm f=0.0076 4 -> 27 0.69407 5 -> 28 0.11332 Excited state symmetry could not be determined. Excited State 282: Singlet-?Sym 83.0633 eV 14.93 nm f=0.0048 8 -> 40 0.70448 Excited state symmetry could not be determined. Excited State 283: Singlet-?Sym 83.1153 eV 14.92 nm f=0.0000 6 -> 28 0.70693 Excited state symmetry could not be determined. Excited State 284: Singlet-?Sym 83.2133 eV 14.90 nm f=0.0013 4 -> 27 -0.11007 5 -> 28 0.69655 Excited state symmetry could not be determined. Excited State 285: Singlet-?Sym 83.4524 eV 14.86 nm f=0.0001 4 -> 28 0.70653 Excited state symmetry could not be determined. Excited State 286: Singlet-?Sym 87.7308 eV 14.13 nm f=0.0029 6 -> 29 0.70465 Excited state symmetry could not be determined. Excited State 287: Singlet-?Sym 87.8255 eV 14.12 nm f=0.0020 5 -> 29 0.70430 Excited state symmetry could not be determined. Excited State 288: Singlet-?Sym 88.0853 eV 14.08 nm f=0.0095 4 -> 29 0.70463 Excited state symmetry could not be determined. Excited State 289: Singlet-?Sym 91.5123 eV 13.55 nm f=0.0001 5 -> 30 0.70199 Excited state symmetry could not be determined. Excited State 290: Singlet-?Sym 91.5462 eV 13.54 nm f=0.0011 6 -> 30 0.70233 Excited state symmetry could not be determined. Excited State 291: Singlet-?Sym 91.8478 eV 13.50 nm f=0.0004 4 -> 30 0.70095 Excited state symmetry could not be determined. Excited State 292: Singlet-?Sym 92.5682 eV 13.39 nm f=0.0009 6 -> 31 0.70386 Excited state symmetry could not be determined. Excited State 293: Singlet-?Sym 92.6409 eV 13.38 nm f=0.0004 5 -> 31 0.70177 Excited state symmetry could not be determined. Excited State 294: Singlet-?Sym 92.8881 eV 13.35 nm f=0.0011 4 -> 31 0.70298 Excited state symmetry could not be determined. Excited State 295: Singlet-?Sym 93.2233 eV 13.30 nm f=0.0000 4 -> 32 0.10229 6 -> 32 0.69258 Excited state symmetry could not be determined. Excited State 296: Singlet-?Sym 93.4403 eV 13.27 nm f=0.0009 5 -> 32 0.69654 Excited state symmetry could not be determined. Excited State 297: Singlet-?Sym 93.5967 eV 13.25 nm f=0.0001 4 -> 32 0.68508 Excited state symmetry could not be determined. Excited State 298: Singlet-?Sym 94.2304 eV 13.16 nm f=0.0001 6 -> 33 0.69828 Excited state symmetry could not be determined. Excited State 299: Singlet-?Sym 94.3072 eV 13.15 nm f=0.0004 5 -> 33 0.69952 Excited state symmetry could not be determined. Excited State 300: Singlet-?Sym 94.5390 eV 13.11 nm f=0.0000 4 -> 33 0.69161 4 -> 35 -0.11673 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -305.974346015 Copying the excited state density for this state as the 1-particle RhoCI density. Leave Link 914 at Sun Apr 6 05:24:46 2008, MaxMem= 1468006400 cpu: 132.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.03866 -10.11957 -4.09860 -2.61229 -2.60275 Alpha occ. eigenvalues -- -2.60000 -0.95744 -0.37514 -0.27203 -0.26573 Alpha occ. eigenvalues -- -0.22928 -0.07975 -0.07970 -0.07212 -0.07188 Alpha occ. eigenvalues -- -0.06588 0.04186 Alpha virt. eigenvalues -- 0.11152 0.11792 0.14451 0.15299 0.15606 Alpha virt. eigenvalues -- 0.24625 0.26886 0.28164 0.37130 0.48316 Alpha virt. eigenvalues -- 0.49781 0.67067 0.80017 0.84037 0.86919 Alpha virt. eigenvalues -- 0.90677 1.00656 1.00766 1.09511 1.11189 Alpha virt. eigenvalues -- 1.24932 1.83766 2.71386 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.03866 -10.11957 -4.09860 -2.61229 -2.60275 1 1 Cu 1S 0.00019 0.00100 1.00130 0.00748 0.00000 2 2S 0.00026 0.00157 0.00717 0.00515 0.00000 3 3S -0.00010 0.00088 -0.00242 0.00010 0.00000 4 4PX -0.00001 0.00005 0.00017 -0.41879 0.77239 5 4PY 0.00001 -0.00008 -0.00131 0.66915 0.61497 6 4PZ 0.00000 0.00010 0.00467 -0.60949 0.14445 7 5PX -0.00011 0.00078 -0.00062 -0.00506 0.01337 8 5PY 0.00009 -0.00133 0.00110 0.00780 0.01064 9 5PZ 0.00019 0.00146 -0.00137 -0.00613 0.00250 10 6PX -0.00009 -0.00007 0.00024 0.00182 -0.00463 11 6PY 0.00013 0.00013 -0.00042 -0.00274 -0.00368 12 6PZ -0.00009 -0.00020 0.00051 0.00192 -0.00086 13 7D 0 -0.00001 -0.00003 -0.00007 -0.00145 0.00048 14 7D+1 0.00001 0.00002 0.00125 -0.00109 0.00147 15 7D-1 -0.00001 -0.00001 -0.00175 0.00208 0.00111 16 7D+2 0.00000 -0.00001 -0.00051 0.00043 0.00025 17 7D-2 -0.00001 -0.00002 -0.00079 0.00038 -0.00034 18 8D 0 0.00006 0.00019 -0.00020 0.00033 0.00020 19 8D+1 -0.00009 0.00010 -0.00017 0.00043 0.00063 20 8D-1 0.00011 -0.00022 0.00031 -0.00077 0.00042 21 8D+2 0.00004 -0.00005 0.00007 -0.00022 0.00039 22 8D-2 0.00009 -0.00005 0.00006 -0.00037 -0.00021 23 2 C 1S 0.00009 0.99769 -0.00031 0.00159 0.00000 24 2S -0.00004 0.01404 -0.00069 -0.00082 0.00000 25 3S 0.00234 -0.00558 0.00243 -0.00672 0.00000 26 4PX -0.00005 0.00230 -0.00016 0.00155 0.00052 27 4PY 0.00007 -0.00285 0.00031 -0.00309 0.00041 28 4PZ -0.00004 -0.00016 -0.00047 0.00485 0.00010 29 5PX 0.00096 0.00014 -0.00108 0.00154 -0.00115 30 5PY -0.00125 -0.00056 0.00191 -0.00332 -0.00091 31 5PZ 0.00019 0.00163 -0.00235 0.00587 -0.00021 32 3 O 1S 0.99881 -0.00020 -0.00001 -0.00002 0.00000 33 2S 0.00672 0.00045 -0.00020 -0.00080 0.00000 34 3S -0.00493 -0.00246 0.00109 0.00055 0.00000 35 4PX -0.00101 0.00027 -0.00008 0.00036 -0.00005 36 4PY 0.00133 -0.00037 0.00015 -0.00058 -0.00004 37 4PZ -0.00024 0.00014 -0.00023 0.00055 -0.00001 38 5PX 0.00098 0.00128 0.00008 -0.00083 0.00007 39 5PY -0.00128 -0.00158 -0.00040 0.00213 0.00006 40 5PZ 0.00019 -0.00013 0.00126 -0.00466 0.00001 6 7 8 9 10 O O O O O EIGENVALUES -- -2.60000 -0.95744 -0.37514 -0.27203 -0.26573 1 1 Cu 1S -0.00310 -0.00468 0.01460 0.01581 0.00000 2 2S 0.00012 0.00482 -0.06094 -0.07667 0.00000 3 3S 0.00002 -0.00880 0.03520 -0.00431 0.00000 4 4PX -0.47276 -0.00176 0.01134 0.01625 -0.00700 5 4PY 0.41141 0.00256 -0.01939 -0.02586 -0.00558 6 4PZ 0.77643 -0.00148 0.02193 0.02325 -0.00131 7 5PX -0.00831 0.00462 -0.01714 -0.01115 0.00244 8 5PY 0.00737 -0.00618 0.02283 0.01827 0.00194 9 5PZ 0.01307 0.00163 -0.00557 -0.01816 0.00046 10 6PX 0.00299 0.00015 0.01344 -0.00307 0.00953 11 6PY -0.00273 0.00073 -0.01998 0.00191 0.00759 12 6PZ -0.00440 -0.00391 0.01319 0.00829 0.00178 13 7D 0 0.00192 -0.00122 -0.01455 -0.00402 0.00974 14 7D+1 -0.00088 0.00109 -0.02837 -0.05252 0.03307 15 7D-1 0.00036 -0.00129 0.04832 0.08300 0.01886 16 7D+2 0.00017 -0.00064 0.01412 0.02826 0.03766 17 7D-2 0.00019 -0.00168 0.02521 0.05924 -0.01442 18 8D 0 0.00060 0.00596 -0.00309 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0.54518 -1.91027 31 5PZ -0.09975 -0.30200 0.31406 0.51021 2.12926 32 3 O 1S 0.00000 0.03072 -0.00109 0.08511 -0.01235 33 2S 0.00004 -0.23644 -0.04897 -1.94553 0.65082 34 3S 0.00000 -0.03182 0.17361 3.68323 -1.50184 35 4PX -0.18948 0.17577 -0.10029 -0.03728 0.01316 36 4PY -0.15084 -0.23037 0.08696 0.03815 -0.06250 37 4PZ -0.03545 0.04089 0.16592 0.03688 0.19572 38 5PX 0.47914 -0.24161 0.00997 -0.56670 0.10764 39 5PY 0.38149 0.28585 0.06014 0.79555 0.05773 40 5PZ 0.08962 0.07531 -0.30921 -0.35732 -0.82117 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 2.00658 2 2S 0.01431 0.42498 3 3S 0.00335 0.46288 0.57249 4 4PX -0.00190 -0.01043 0.00159 1.99229 5 4PY 0.00285 0.01338 -0.00829 -0.00142 1.99435 6 4PZ -0.00200 -0.00119 0.02679 0.00209 -0.00431 7 5PX -0.00243 0.01175 0.00424 0.03134 0.00499 8 5PY 0.00440 -0.01277 0.00311 0.00512 0.02495 9 5PZ -0.00576 -0.00849 -0.03595 -0.00656 0.01268 10 6PX -0.00044 -0.05589 -0.06878 -0.01177 0.00077 11 6PY 0.00100 0.11032 0.13678 -0.00017 -0.01356 12 6PZ -0.00188 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39 5PY 0.00409 -0.00062 0.00369 -0.01587 -0.00297 40 5PZ 0.01855 -0.00367 0.00839 -0.01697 -0.02420 11 12 13 14 15 11 6PY 0.04277 12 6PZ -0.06436 0.10006 13 7D 0 0.02563 -0.07617 1.52210 14 7D+1 0.00824 -0.02188 -0.00224 1.47708 15 7D-1 -0.04545 0.05375 -0.01287 0.02206 1.46634 16 7D+2 -0.01914 0.00513 -0.01409 -0.01709 -0.04010 17 7D-2 -0.00649 -0.00225 -0.00919 0.04457 -0.03571 18 8D 0 0.00620 -0.02146 0.49022 -0.00186 0.00083 19 8D+1 0.00445 -0.00971 -0.00014 0.48258 0.00774 20 8D-1 -0.01679 0.02003 -0.00202 0.00860 0.47634 21 8D+2 -0.00714 0.00282 -0.00392 -0.00341 -0.01189 22 8D-2 -0.00402 0.00201 -0.00393 0.01337 -0.01084 23 2 C 1S 0.01094 -0.02107 0.00619 -0.00422 0.00437 24 2S -0.01877 0.03928 -0.00667 0.00266 -0.00202 25 3S -0.08785 0.14276 -0.10185 0.02508 -0.00096 26 4PX 0.04593 -0.06228 0.01547 0.09255 0.03306 27 4PY -0.03516 0.05442 0.02815 0.07227 0.02180 28 4PZ -0.06645 0.10820 0.01191 -0.08910 0.16414 29 5PX 0.01849 -0.02909 -0.02419 0.08789 0.02496 30 5PY -0.01473 0.02277 0.06427 0.03888 0.03864 31 5PZ -0.03835 0.05804 0.03620 -0.03664 0.06917 32 3 O 1S 0.00209 0.00303 -0.01035 -0.00156 0.00577 33 2S -0.00181 -0.01032 0.02012 0.00694 -0.01629 34 3S -0.00332 -0.01332 0.10050 0.00064 -0.03710 35 4PX -0.03084 0.05022 -0.03981 -0.08435 -0.02064 36 4PY 0.04323 -0.03895 0.01464 -0.06172 -0.04033 37 4PZ 0.06490 -0.08287 -0.04481 0.05773 -0.10510 38 5PX -0.01477 0.02601 -0.02774 -0.07209 -0.02408 39 5PY 0.01683 -0.01507 0.00249 -0.05432 -0.03336 40 5PZ 0.04798 -0.06537 -0.03490 0.04491 -0.08127 16 17 18 19 20 16 7D+2 1.49929 17 7D-2 -0.00355 1.49668 18 8D 0 -0.00260 -0.00130 0.15813 19 8D+1 -0.00288 0.01315 -0.00037 0.15794 20 8D-1 -0.01170 -0.01199 0.00082 0.00260 0.15539 21 8D+2 0.49171 -0.00189 -0.00064 -0.00034 -0.00324 22 8D-2 -0.00190 0.48927 -0.00071 0.00370 -0.00336 23 2 C 1S 0.00239 0.00646 0.00057 -0.00379 0.00553 24 2S -0.00182 -0.00580 0.00151 0.00678 -0.01080 25 3S -0.01336 -0.04740 -0.02828 0.00890 -0.00313 26 4PX 0.06943 -0.04417 0.00400 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0.02095 0.03314 -0.00625 0.01531 0.06258 29 5PX 0.01644 -0.01972 0.02660 -0.05880 -0.06567 30 5PY 0.01894 0.00308 -0.03054 0.06650 0.06188 31 5PZ 0.01179 0.01624 -0.01222 0.03128 0.08764 32 3 O 1S 0.00072 -0.00005 0.01068 -0.00954 0.02879 33 2S -0.00170 0.00016 -0.01871 0.01186 -0.06807 34 3S 0.00041 0.00865 0.03392 -0.11980 -0.11665 35 4PX -0.02129 0.01822 0.05968 -0.15638 0.06908 36 4PY -0.02251 0.00755 -0.08068 0.20878 -0.06225 37 4PZ -0.02166 -0.03431 0.02444 -0.05283 -0.10431 38 5PX -0.01727 0.01231 0.00737 -0.02035 0.03901 39 5PY -0.01560 0.00720 -0.01167 0.03075 -0.03092 40 5PZ -0.01477 -0.02129 0.01028 -0.02212 -0.07690 26 27 28 29 30 26 4PX 0.43297 27 4PY -0.16409 0.50769 28 4PZ -0.01675 -0.01055 0.43360 29 5PX 0.05300 0.03455 -0.04110 0.03357 30 5PY 0.03633 0.01784 0.03988 -0.00651 0.02801 31 5PZ -0.04869 0.04941 0.12277 -0.02082 0.01982 32 3 O 1S -0.04541 0.05865 -0.00695 -0.00171 0.00142 33 2S 0.10918 -0.14012 0.01285 0.00941 -0.00975 34 3S 0.02660 -0.03247 -0.00393 0.02449 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0.00003 0.00002 -0.00003 33 2S 0.00000 -0.00026 -0.00062 -0.00037 0.00023 34 3S 0.00001 -0.00101 -0.00210 -0.00053 0.00075 35 4PX 0.00000 0.00000 -0.00037 -0.00105 0.00062 36 4PY 0.00000 0.00003 -0.00033 -0.00186 -0.00015 37 4PZ 0.00000 0.00021 0.00054 0.00012 0.00031 38 5PX 0.00002 0.00001 -0.00075 -0.00168 0.00166 39 5PY 0.00002 -0.00009 -0.00039 -0.00259 -0.00019 40 5PZ -0.00004 0.00039 0.00137 0.00013 0.00115 11 12 13 14 15 11 6PY 0.04277 12 6PZ 0.00000 0.10006 13 7D 0 0.00000 0.00000 1.52210 14 7D+1 0.00000 0.00000 0.00000 1.47708 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.46634 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 0.14599 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14372 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14186 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 -0.00025 -0.00059 0.00000 0.00000 0.00000 24 2S 0.00252 0.00635 -0.00003 0.00002 0.00002 25 3S 0.02226 0.04360 -0.00065 0.00024 0.00002 26 4PX 0.00053 0.00086 -0.00010 0.00004 0.00040 27 4PY -0.00245 0.00131 0.00032 0.00087 -0.00030 28 4PZ -0.00160 0.00655 -0.00001 0.00098 0.00318 29 5PX 0.00078 0.00149 0.00021 0.00099 0.00025 30 5PY -0.00450 0.00204 0.00095 0.00039 -0.00003 31 5PZ -0.00343 0.01576 0.00042 0.00015 0.00050 32 3 O 1S -0.00004 0.00004 0.00000 0.00000 0.00000 33 2S 0.00019 -0.00079 0.00000 0.00000 0.00000 34 3S 0.00074 -0.00220 -0.00001 0.00000 0.00002 35 4PX -0.00039 -0.00047 0.00000 0.00000 0.00000 36 4PY 0.00030 -0.00056 0.00000 0.00000 0.00000 37 4PZ 0.00093 -0.00129 0.00000 0.00000 0.00000 38 5PX -0.00095 -0.00124 0.00000 0.00009 -0.00007 39 5PY 0.00076 -0.00109 0.00000 -0.00016 0.00013 40 5PZ 0.00348 -0.00583 -0.00005 -0.00007 -0.00019 16 17 18 19 20 16 7D+2 1.49929 17 7D-2 0.00000 1.49668 18 8D 0 0.00000 0.00000 0.15813 19 8D+1 0.00000 0.00000 0.00000 0.15794 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15539 21 8D+2 0.14644 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14571 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00001 -0.00008 -0.00020 24 2S 0.00001 0.00003 0.00011 0.00078 0.00218 25 3S 0.00006 0.00038 -0.00193 0.00092 0.00056 26 4PX 0.00048 0.00002 -0.00033 0.00161 0.00093 27 4PY 0.00001 0.00022 0.00113 0.00253 -0.00104 28 4PZ 0.00047 0.00120 0.00050 0.00256 0.00783 29 5PX 0.00054 0.00056 0.00078 0.00396 0.00076 30 5PY 0.00053 0.00000 0.00328 0.00114 0.00039 31 5PZ 0.00021 0.00047 0.00212 0.00023 0.00071 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 -0.00001 0.00001 0.00005 34 3S 0.00000 -0.00001 -0.00015 0.00000 0.00042 35 4PX 0.00000 0.00000 0.00000 0.00010 0.00001 36 4PY 0.00000 0.00000 0.00000 -0.00010 0.00019 37 4PZ 0.00000 0.00000 -0.00003 -0.00010 -0.00026 38 5PX -0.00010 0.00005 0.00004 0.00047 -0.00040 39 5PY 0.00003 -0.00008 0.00000 -0.00112 0.00093 40 5PZ -0.00005 -0.00017 -0.00041 -0.00050 -0.00133 21 22 23 24 25 21 8D+2 0.16132 22 8D-2 0.00000 0.16012 23 2 C 1S -0.00002 -0.00007 2.09453 24 2S 0.00019 0.00060 -0.04959 0.49569 25 3S 0.00023 0.00126 -0.03910 0.34653 0.60361 26 4PX 0.00202 0.00073 0.00000 0.00000 0.00000 27 4PY 0.00080 0.00036 0.00000 0.00000 0.00000 28 4PZ 0.00156 0.00418 0.00000 0.00000 0.00000 29 5PX 0.00189 0.00227 0.00000 0.00000 0.00000 30 5PY 0.00215 0.00005 0.00000 0.00000 0.00000 31 5PZ 0.00062 0.00145 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00027 0.00161 33 2S 0.00000 0.00000 -0.00024 0.00235 -0.02093 34 3S 0.00000 -0.00024 0.00246 -0.04701 -0.06606 35 4PX -0.00008 0.00007 -0.00167 0.02555 -0.00740 36 4PY 0.00004 -0.00005 -0.00295 0.04447 -0.00870 37 4PZ -0.00006 -0.00021 -0.00014 0.00176 0.00228 38 5PX -0.00079 0.00029 -0.00072 0.00748 -0.01276 39 5PY 0.00007 -0.00046 -0.00148 0.01473 -0.01318 40 5PZ -0.00041 -0.00135 -0.00020 0.00166 0.00513 26 27 28 29 30 26 4PX 0.43297 27 4PY 0.00000 0.50769 28 4PZ 0.00000 0.00000 0.43360 29 5PX 0.02856 0.00000 0.00000 0.03357 30 5PY 0.00000 0.00961 0.00000 0.00000 0.02801 31 5PZ 0.00000 0.00000 0.06615 0.00000 0.00000 32 3 O 1S -0.00188 -0.00317 -0.00006 -0.00008 -0.00009 33 2S 0.02383 0.03986 0.00057 0.00231 0.00312 34 3S 0.00691 0.01100 -0.00021 0.00913 0.01445 35 4PX -0.00087 0.10805 0.00153 0.00828 0.00044 36 4PY 0.10777 0.02384 0.00381 0.00023 0.00564 37 4PZ 0.00134 0.00351 0.04888 -0.00049 -0.00058 38 5PX 0.01182 0.03834 0.00006 0.00819 0.00213 39 5PY 0.03793 -0.00025 0.00116 0.00149 0.00707 40 5PZ -0.00021 0.00072 0.03614 -0.00085 -0.00099 31 32 33 34 35 31 5PZ 0.05144 32 3 O 1S 0.00003 2.11725 33 2S -0.00044 -0.06969 0.59245 34 3S -0.00033 -0.04433 0.40395 0.51016 35 4PX -0.00036 0.00000 0.00000 0.00000 0.82334 36 4PY -0.00036 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00481 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00042 0.00000 0.00000 0.00000 0.15160 39 5PY -0.00029 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00608 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82655 37 4PZ 0.00000 0.90811 38 5PX 0.00000 0.00000 0.12318 39 5PY 0.13114 0.00000 0.00000 0.09751 40 5PZ 0.00000 0.20882 0.00000 0.00000 0.19822 Gross orbital populations: 1 1 1 Cu 1S 2.00271 2 2S 0.77241 3 3S 0.77274 4 4PX 1.99551 5 4PY 1.99560 6 4PZ 1.99611 7 5PX 0.01542 8 5PY 0.04187 9 5PZ 0.12676 10 6PX 0.01652 11 6PY 0.06452 12 6PZ 0.18329 13 7D 0 1.66915 14 7D+1 1.62434 15 7D-1 1.61212 16 7D+2 1.64791 17 7D-2 1.64504 18 8D 0 0.30923 19 8D+1 0.31408 20 8D-1 0.30899 21 8D+2 0.31598 22 8D-2 0.31469 23 2 C 1S 1.99843 24 2S 0.87473 25 3S 0.76613 26 4PX 0.65714 27 4PY 0.75548 28 4PZ 0.66278 29 5PX 0.08675 30 5PY 0.05231 31 5PZ 0.19431 32 3 O 1S 1.99920 33 2S 0.97791 34 3S 0.80620 35 4PX 1.10750 36 4PY 1.12807 37 4PZ 1.17212 38 5PX 0.33047 39 5PY 0.27281 40 5PZ 0.41266 Condensed to atoms (all electrons): 1 2 3 1 Cu 19.619445 0.160498 -0.034939 2 C 0.160498 5.405428 0.482121 3 O -0.034939 0.482121 7.759766 Mulliken atomic charges: 1 1 Cu -0.745004 2 C -0.048048 3 O -0.206948 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.745004 2 C -0.048048 3 O -0.206948 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 695.5576 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.7014 Y= -4.6822 Z= 5.3056 Tot= 12.0079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1101 YY= -43.5702 ZZ= -46.5875 XY= 14.1106 XZ= -14.5440 YZ= 12.1400 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0208 YY= 4.5191 ZZ= 1.5018 XY= 14.1106 XZ= -14.5440 YZ= 12.1400 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 234.7991 YYY= -82.3539 ZZZ= 78.0225 XYY= 85.6527 XXY= -58.3305 XXZ= 56.1510 XZZ= 94.3449 YZZ= -42.8152 YYZ= 36.7293 XYZ= -27.5908 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -958.0204 YYYY= -372.5022 ZZZZ= -365.7278 XXXY= 269.1479 XXXZ= -252.0182 YYYX= 220.8867 YYYZ= 157.5419 ZZZX= -208.9078 ZZZY= 158.5064 XXYY= -254.2202 XXZZ= -272.6149 YYZZ= -144.4476 XXYZ= 107.9115 YYXZ= -97.4065 ZZXY= 109.4110 N-N= 7.937699816420D+01 E-N=-9.117597938029D+02 KE= 2.400482519746D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.03866 29.12397 2 O -10.11957 15.97006 3 O -4.09860 2.68853 4 O -2.61229 5.08816 5 O -2.60275 5.09307 6 O -2.60000 5.09299 7 O -0.95744 2.82430 8 O -0.37514 2.48184 9 O -0.27203 2.02765 10 O -0.26573 1.96364 11 O -0.22928 2.08428 12 O -0.07975 8.93027 13 O -0.07970 9.01527 14 O -0.07212 9.29116 15 O -0.07188 9.31657 16 O -0.06588 8.12924 17 O 0.04186 0.90311 18 V 0.11152 1.06143 19 V 0.11792 0.98375 20 V 0.14451 0.79656 21 V 0.15299 1.14303 22 V 0.15606 0.60624 23 V 0.24625 0.44602 24 V 0.26886 0.66901 25 V 0.28164 0.61113 26 V 0.37130 1.44676 27 V 0.48316 1.60206 28 V 0.49781 1.38359 29 V 0.67067 2.21917 30 V 0.80017 2.20280 31 V 0.84037 3.34192 32 V 0.86919 2.89768 33 V 0.90677 3.35260 34 V 1.00656 4.32169 35 V 1.00766 4.30064 36 V 1.09511 4.18799 37 V 1.11189 4.33305 38 V 1.24932 4.42438 39 V 1.83766 3.99326 40 V 2.71386 1.64875 Total kinetic energy from orbitals= 2.400482519746D+02 Leave Link 601 at Sun Apr 6 05:24:47 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\SP\RTD-B3LYP-FC\LANL2DZ\C1Cu1O1(1-)\ZNAMESKI\06-A pr-2008\0\\#P B3LYP/LANL2DZ TD(Root=300) nosymm Pop=Full\\Cu1COTDm1\\- 1,1\Cu,0,-2.199361,1.156995,-0.920151\C,0,-1.528432,-0.018276,0.496504 \O,0,-0.813814,-0.949849,0.642148\\Version=IA64L-G03RevE.01\HF=-309.44 85889\RMSD=8.967e-10\Thermal=0.\PG=CS [SG(C1Cu1O1)]\\@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 49.4 seconds. File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 03 at Sun Apr 6 05:24:47 2008.