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/353058/Gau-4334.inp -scrdir=/scratch/batch/353058/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 4335. 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 2-Jun-2008 ****************************************** %mem=6000MW %nproc=8 Will use up to 8 processors via shared memory. %chk=Cu8CO06_001TD.chk ---------------------------------------------------------------- #P B3LYP/LANL2DZ TD(root=60) SCF=(MaxCycles=900) nosymm Pop=Full ---------------------------------------------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,7=900,38=5/2; 8/6=1,10=1/1; 9/8=60,42=1/14; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Mon Jun 2 01:09:32 2008, MaxMem= 6291456000 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------------- Cu8CO06_001TD ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cu 0 x1 y1 z1 Cu 0 x2 y2 z2 Cu 0 x3 y3 z3 Cu 0 x4 y4 z4 Cu 0 x5 y5 z5 Cu 0 x6 y6 z6 Cu 0 x7 y7 z7 Cu 0 x8 y8 z8 C 0 x9 y9 z9 O 0 x10 y10 z10 Variables: x1 0.66573 y1 0.94794 z1 0.81441 x2 1.94836 y2 -0.0888 z2 -1.0385 x3 -0.51676 y3 0.1165 z3 -1.2209 x4 -1.43248 y4 2.08924 z4 0.03416 x5 0.27348 y5 -0.6339 z5 2.6824 x6 0.58707 y6 -1.65835 z6 0.39382 x7 -1.67401 y7 -2.0068 z7 -0.67175 x8 -1.5329 y8 -0.21141 z8 1.03563 x9 1.46468 y9 -3.35267 z9 0.58742 x10 1.97978 y10 -4.3949 z10 0.71726 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 63 63 63 63 63 63 63 63 12 16 AtmWgt= 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 12.0000000 15.9949146 NucSpn= 3 3 3 3 3 3 3 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 0.0000000 0.0000000 Leave Link 101 at Mon Jun 2 01:09:34 2008, MaxMem= 6291456000 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.665734 0.947935 0.814410 2 29 0 1.948355 -0.088796 -1.038500 3 29 0 -0.516759 0.116503 -1.220897 4 29 0 -1.432484 2.089239 0.034155 5 29 0 0.273483 -0.633899 2.682401 6 29 0 0.587072 -1.658354 0.393822 7 29 0 -1.674013 -2.006797 -0.671751 8 29 0 -1.532895 -0.211409 1.035629 9 6 0 1.464675 -3.352669 0.587420 10 8 0 1.979783 -4.394898 0.717257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.480565 0.000000 3 Cu 2.496406 2.480364 0.000000 4 Cu 2.512746 4.162271 2.511055 0.000000 5 Cu 2.479002 4.116727 4.052570 4.164014 0.000000 6 Cu 2.641179 2.523519 2.641189 4.272285 2.526943 7 Cu 4.051362 4.115189 2.479758 4.163430 4.114356 8 Cu 2.495393 4.054152 2.496391 2.511178 2.480596 9 C 4.380071 3.678373 4.385344 6.189830 3.633125 10 O 5.502911 4.650396 5.508348 7.358956 4.573660 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.523760 0.000000 8 Cu 2.645718 2.481628 0.000000 9 C 1.917908 3.639814 4.365069 0.000000 10 O 3.087544 4.580676 5.471914 1.169801 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3466437 0.2520527 0.2519521 Leave Link 202 at Mon Jun 2 01:09:34 2008, MaxMem= 6291456000 cpu: 0.4 (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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2113.9731327809 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 01:09:34 2008, MaxMem= 6291456000 cpu: 0.2 (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= 2775 NPrTT= 15425 LenC2= 2742 LenP2D= 11498. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 614 NPtTot= 106390 NUsed= 110729 NTot= 110761 NSgBfM= 210 210 210 210. Leave Link 302 at Mon Jun 2 01:09:38 2008, MaxMem= 6291456000 cpu: 13.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l308.exe) Leave Link 308 at Mon Jun 2 01:09:38 2008, MaxMem= 6291456000 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 01:09:39 2008, MaxMem= 6291456000 cpu: 0.3 (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= -1513.45376555980 Leave Link 401 at Mon Jun 2 01:09:40 2008, MaxMem= 6291456000 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 110728 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252032481. IEnd= 1082517 IEndB= 1082517 NGot=6291456000 MDV=6045796490 LenX=6045796490 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= -1679.68966257676 DIIS: error= 1.34D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1679.68966257676 IErMin= 1 ErrMin= 1.34D-01 ErrMax= 1.34D-01 EMaxC= 1.00D-01 BMatC= 3.96D+00 BMatP= 3.96D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= -0.027 Goal= None Shift= 0.000 GapD= -0.027 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=3.25D+00 MaxDP=1.37D+02 OVMax= 9.81D-01 Cycle 2 Pass 1 IDiag 1: E= -1677.09951299022 Delta-E= 2.590149586536 Rises=F Damp=T DIIS: error= 4.66D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1679.68966257676 IErMin= 2 ErrMin= 4.66D-02 ErrMax= 4.66D-02 EMaxC= 1.00D-01 BMatC= 4.41D-01 BMatP= 3.96D+00 IDIUse=3 WtCom= 5.34D-01 WtEn= 4.66D-01 Coeff-Com: -0.610D-01 0.106D+01 Coeff-En: 0.731D+00 0.269D+00 Coeff: 0.308D+00 0.692D+00 Gap= 0.002 Goal= None Shift= 0.000 RMSDP=4.04D-01 MaxDP=1.71D+01 DE= 2.59D+00 OVMax= 8.95D-01 Cycle 3 Pass 1 IDiag 1: E= -1681.21400485270 Delta-E= -4.114491862479 Rises=F Damp=F DIIS: error= 9.07D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1681.21400485270 IErMin= 2 ErrMin= 4.66D-02 ErrMax= 9.07D-02 EMaxC= 1.00D-01 BMatC= 1.18D+00 BMatP= 4.41D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 1 forward-backward iterations Coeff-En: 0.241D+00 0.552D-02 0.753D+00 Coeff: 0.241D+00 0.552D-02 0.753D+00 Gap= 1.009 Goal= None Shift= 0.000 RMSDP=6.92D-01 MaxDP=4.51D+01 DE=-4.11D+00 OVMax= 8.51D-01 Cycle 4 Pass 1 IDiag 1: E= -1508.48505894556 Delta-E= 172.728945907141 Rises=F Damp=F DIIS: error= 4.55D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1681.21400485270 IErMin= 2 ErrMin= 4.66D-02 ErrMax= 4.55D-01 EMaxC= 1.00D-01 BMatC= 8.73D+01 BMatP= 4.41D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 6 forward-backward iterations Coeff-En: 0.257D+00 0.000D+00 0.719D+00 0.244D-01 Coeff: 0.257D+00 0.000D+00 0.719D+00 0.244D-01 Gap= -0.021 Goal= None Shift= 0.000 RMSDP=6.89D-01 MaxDP=4.47D+01 DE= 1.73D+02 OVMax= 8.51D-01 Cycle 5 Pass 1 IDiag 1: E= -1672.92950170860 Delta-E= -164.444442763037 Rises=F Damp=F DIIS: error= 2.21D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -1681.21400485270 IErMin= 2 ErrMin= 4.66D-02 ErrMax= 2.21D-01 EMaxC= 1.00D-01 BMatC= 1.25D+01 BMatP= 4.41D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.205D+00 0.000D+00 0.621D+00 0.000D+00 0.174D+00 Coeff: 0.205D+00 0.000D+00 0.621D+00 0.000D+00 0.174D+00 Gap= -0.167 Goal= None Shift= 0.000 RMSDP=1.87D-02 MaxDP=1.10D+00 DE=-1.64D+02 OVMax= 7.24D-01 Cycle 6 Pass 1 IDiag 1: E= -1681.42613334464 Delta-E= -8.496631636038 Rises=F Damp=F DIIS: error= 8.45D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1681.42613334464 IErMin= 2 ErrMin= 4.66D-02 ErrMax= 8.45D-02 EMaxC= 1.00D-01 BMatC= 1.58D+00 BMatP= 4.41D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.247D-01 0.000D+00 0.461D+00 0.000D+00 0.311D-01 0.483D+00 Coeff: 0.247D-01 0.000D+00 0.461D+00 0.000D+00 0.311D-01 0.483D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.66D-02 MaxDP=6.50D-01 DE=-8.50D+00 OVMax= 7.81D-01 Cycle 7 Pass 1 IDiag 1: E= -1666.43152749848 Delta-E= 14.994605846160 Rises=F Damp=F DIIS: error= 3.67D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1681.42613334464 IErMin= 2 ErrMin= 4.66D-02 ErrMax= 3.67D-01 EMaxC= 1.00D-01 BMatC= 2.91D+01 BMatP= 4.41D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.888D-03 0.000D+00 0.430D+00 0.000D+00 0.000D+00 0.512D+00 Coeff-En: 0.569D-01 Coeff: 0.888D-03 0.000D+00 0.430D+00 0.000D+00 0.000D+00 0.512D+00 Coeff: 0.569D-01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=9.94D-03 MaxDP=4.91D-01 DE= 1.50D+01 OVMax= 6.33D-01 Cycle 8 Pass 1 IDiag 1: E= -1682.31963293733 Delta-E= -15.888105438858 Rises=F Damp=F DIIS: error= 5.39D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.31963293733 IErMin= 2 ErrMin= 4.66D-02 ErrMax= 5.39D-02 EMaxC= 1.00D-01 BMatC= 6.15D-01 BMatP= 4.41D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.851D-01 0.000D+00 0.000D+00 0.272D+00 Coeff-En: 0.000D+00 0.643D+00 Coeff: 0.000D+00 0.000D+00 0.851D-01 0.000D+00 0.000D+00 0.272D+00 Coeff: 0.000D+00 0.643D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=9.95D-03 MaxDP=3.36D-01 DE=-1.59D+01 OVMax= 1.91D-01 Cycle 9 Pass 1 IDiag 1: E= -1682.31196966084 Delta-E= 0.007663276494 Rises=F Damp=F DIIS: error= 4.75D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1682.31963293733 IErMin= 2 ErrMin= 4.66D-02 ErrMax= 4.75D-02 EMaxC= 1.00D-01 BMatC= 6.42D-01 BMatP= 4.41D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.262D-01 Coeff-En: 0.000D+00 0.501D+00 0.473D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.262D-01 Coeff: 0.000D+00 0.501D+00 0.473D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.25D-03 MaxDP=2.05D-01 DE= 7.66D-03 OVMax= 2.27D-01 Cycle 10 Pass 1 IDiag 1: E= -1682.59926215700 Delta-E= -0.287292496158 Rises=F Damp=F DIIS: error= 4.53D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.59926215700 IErMin=10 ErrMin= 4.53D-02 ErrMax= 4.53D-02 EMaxC= 1.00D-01 BMatC= 1.88D-01 BMatP= 4.41D-01 IDIUse=3 WtCom= 5.47D-01 WtEn= 4.53D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.112D-01 0.917D-02-0.208D-01 0.235D-03-0.506D-02-0.514D-01 Coeff-Com: -0.551D-02 0.339D+00 0.337D+00 0.409D+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 0.256D+00 0.254D+00 0.490D+00 Coeff: -0.614D-02 0.501D-02-0.113D-01 0.129D-03-0.277D-02-0.281D-01 Coeff: -0.301D-02 0.301D+00 0.299D+00 0.446D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.57D-03 MaxDP=1.23D-01 DE=-2.87D-01 OVMax= 1.49D-01 Cycle 11 Pass 1 IDiag 1: E= -1682.73481757883 Delta-E= -0.135555421834 Rises=F Damp=F DIIS: error= 1.35D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.73481757883 IErMin=11 ErrMin= 1.35D-02 ErrMax= 1.35D-02 EMaxC= 1.00D-01 BMatC= 2.08D-02 BMatP= 1.88D-01 IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01 Coeff-Com: -0.361D-02 0.899D-02-0.866D-02 0.207D-04-0.177D-02-0.272D-01 Coeff-Com: -0.138D-02 0.861D-01 0.106D+00 0.308D+00 0.534D+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 0.137D+00 0.863D+00 Coeff: -0.312D-02 0.778D-02-0.749D-02 0.179D-04-0.153D-02-0.235D-01 Coeff: -0.119D-02 0.745D-01 0.913D-01 0.285D+00 0.578D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.90D-04 MaxDP=3.02D-02 DE=-1.36D-01 OVMax= 3.62D-02 Cycle 12 Pass 1 IDiag 1: E= -1682.74886549350 Delta-E= -0.014047914667 Rises=F Damp=F DIIS: error= 2.28D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.74886549350 IErMin=12 ErrMin= 2.28D-03 ErrMax= 2.28D-03 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 2.08D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 Coeff-Com: -0.332D-02 0.471D-02-0.342D-02-0.908D-04-0.637D-03-0.497D-02 Coeff-Com: 0.255D-03-0.284D-02 0.768D-02 0.146D+00 0.478D+00 0.379D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.593D-01 0.941D+00 Coeff: -0.325D-02 0.460D-02-0.335D-02-0.887D-04-0.622D-03-0.485D-02 Coeff: 0.249D-03-0.278D-02 0.751D-02 0.143D+00 0.468D+00 0.391D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.63D-04 MaxDP=9.48D-03 DE=-1.40D-02 OVMax= 8.96D-03 Cycle 13 Pass 1 IDiag 1: E= -1682.75013339541 Delta-E= -0.001267901906 Rises=F Damp=F DIIS: error= 8.33D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.75013339541 IErMin=13 ErrMin= 8.33D-04 ErrMax= 8.33D-04 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.98D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.33D-03 Coeff-Com: -0.462D-02 0.411D-02-0.194D-02-0.134D-04 0.929D-04-0.937D-03 Coeff-Com: 0.535D-04-0.353D-03 0.210D-02 0.487D-01 0.167D+00 0.204D+00 Coeff-Com: 0.581D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.324D-01 Coeff-En: 0.968D+00 Coeff: -0.458D-02 0.408D-02-0.192D-02-0.132D-04 0.922D-04-0.929D-03 Coeff: 0.530D-04-0.350D-03 0.208D-02 0.483D-01 0.166D+00 0.203D+00 Coeff: 0.585D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.84D-03 DE=-1.27D-03 OVMax= 3.77D-03 Cycle 14 Pass 1 IDiag 1: E= -1682.75017950409 Delta-E= -0.000046108687 Rises=F Damp=F DIIS: error= 7.61D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.75017950409 IErMin=14 ErrMin= 7.61D-04 ErrMax= 7.61D-04 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.61D-03 Coeff-Com: -0.640D-02 0.488D-02-0.242D-03-0.275D-04 0.368D-04 0.185D-02 Coeff-Com: -0.423D-05 0.355D-02-0.529D-03 0.879D-02 0.322D-01 0.690D-01 Coeff-Com: 0.366D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.172D+00 0.828D+00 Coeff: -0.636D-02 0.485D-02-0.240D-03-0.273D-04 0.366D-04 0.184D-02 Coeff: -0.420D-05 0.352D-02-0.525D-03 0.873D-02 0.320D-01 0.685D-01 Coeff: 0.364D+00 0.524D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=8.84D-04 DE=-4.61D-05 OVMax= 1.01D-03 Cycle 15 Pass 1 IDiag 1: E= -1682.75014704637 Delta-E= 0.000032457727 Rises=F Damp=F DIIS: error= 9.38D-04 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.75017950409 IErMin=14 ErrMin= 7.61D-04 ErrMax= 9.38D-04 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.61D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.674D-02 0.505D-02-0.406D-03-0.263D-04 0.102D-03 0.193D-02 Coeff-Com: -0.262D-04 0.499D-02 0.109D-02 0.439D-02 0.131D-01 0.389D-01 Coeff-Com: 0.258D+00 0.360D+00 0.319D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.357D+00 0.000D+00 0.643D+00 Coeff: -0.674D-02 0.505D-02-0.406D-03-0.263D-04 0.102D-03 0.193D-02 Coeff: -0.262D-04 0.499D-02 0.109D-02 0.439D-02 0.131D-01 0.389D-01 Coeff: 0.258D+00 0.360D+00 0.319D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=2.95D-04 DE= 3.25D-05 OVMax= 2.20D-04 Cycle 16 Pass 1 IDiag 1: E= -1682.75012978528 Delta-E= 0.000017261084 Rises=F Damp=F DIIS: error= 9.96D-04 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1682.75017950409 IErMin=14 ErrMin= 7.61D-04 ErrMax= 9.96D-04 EMaxC= 1.00D-01 BMatC= 2.03D-04 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.61D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.573D-02 0.429D-02-0.368D-04-0.235D-04 0.421D-04 0.173D-02 Coeff-Com: -0.164D-04 0.351D-02-0.135D-02 0.662D-02 0.243D-01 0.687D-01 Coeff-Com: 0.430D+00 0.791D+00 0.930D+00-0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.536D+00 0.000D+00 0.000D+00 0.464D+00 Coeff: -0.573D-02 0.429D-02-0.368D-04-0.235D-04 0.421D-04 0.173D-02 Coeff: -0.164D-04 0.351D-02-0.135D-02 0.662D-02 0.243D-01 0.687D-01 Coeff: 0.430D+00 0.791D+00 0.930D+00-0.125D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=7.12D-04 DE= 1.73D-05 OVMax= 5.65D-04 Cycle 17 Pass 1 IDiag 1: E= -1682.75017402155 Delta-E= -0.000044236267 Rises=F Damp=F DIIS: error= 8.75D-04 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -1682.75017950409 IErMin=14 ErrMin= 7.61D-04 ErrMax= 8.75D-04 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.61D-03 EnCoef did 100 forward-backward iterations Coeff-Com: -0.112D-02 0.625D-03 0.345D-03-0.421D-05 0.553D-04 0.196D-05 Coeff-Com: 0.823D-05 0.875D-03-0.482D-02 0.917D-02 0.304D-01 0.914D-01 Coeff-Com: 0.678D+00 0.179D+01 0.320D+01-0.674D+01 0.195D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.171D+00 0.821D+00 0.000D+00 0.000D+00 0.871D-02 Coeff: -0.111D-02 0.620D-03 0.342D-03-0.418D-05 0.549D-04 0.195D-05 Coeff: 0.817D-05 0.868D-03-0.479D-02 0.910D-02 0.302D-01 0.907D-01 Coeff: 0.674D+00 0.178D+01 0.318D+01-0.669D+01 0.193D+01 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=3.14D-03 DE=-4.42D-05 OVMax= 2.55D-03 Cycle 18 Pass 1 IDiag 1: E= -1682.75030266074 Delta-E= -0.000128639194 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.75030266074 IErMin=18 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.375D-03 0.157D-03 0.190D-03-0.228D-05 0.197D-04 0.199D-04 Coeff-Com: -0.147D-05 0.564D-03-0.222D-02 0.346D-02 0.908D-02 0.244D-01 Coeff-Com: 0.222D+00 0.582D+00 0.892D+00-0.213D+01 0.546D+00 0.849D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.375D-03 0.156D-03 0.189D-03-0.228D-05 0.197D-04 0.199D-04 Coeff: -0.147D-05 0.563D-03-0.222D-02 0.346D-02 0.907D-02 0.243D-01 Coeff: 0.222D+00 0.581D+00 0.891D+00-0.212D+01 0.545D+00 0.849D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=5.40D-04 DE=-1.29D-04 OVMax= 8.05D-04 Cycle 19 Pass 1 IDiag 1: E= -1682.75030697481 Delta-E= -0.000004314070 Rises=F Damp=F DIIS: error= 4.73D-05 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.75030697481 IErMin=19 ErrMin= 4.73D-05 ErrMax= 4.73D-05 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 5.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-04 0.165D-04 0.664D-04-0.257D-06 0.352D-05-0.414D-04 Coeff-Com: 0.997D-06 0.380D-03-0.596D-03 0.109D-03-0.296D-02-0.741D-02 Coeff-Com: -0.240D-02-0.578D-03-0.148D+00 0.108D+00-0.128D+00 0.764D+00 Coeff-Com: 0.416D+00 Coeff: -0.899D-04 0.165D-04 0.664D-04-0.257D-06 0.352D-05-0.414D-04 Coeff: 0.997D-06 0.380D-03-0.596D-03 0.109D-03-0.296D-02-0.741D-02 Coeff: -0.240D-02-0.578D-03-0.148D+00 0.108D+00-0.128D+00 0.764D+00 Coeff: 0.416D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=8.56D-06 MaxDP=1.39D-04 DE=-4.31D-06 OVMax= 2.33D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.75030789891 Delta-E= -0.000000924098 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.75030789891 IErMin=20 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-04 0.104D-04 0.243D-04 0.476D-06 0.414D-05-0.642D-04 Coeff-Com: 0.225D-05 0.249D-03-0.264D-03-0.194D-03-0.293D-02-0.580D-02 Coeff-Com: -0.812D-02-0.105D-01-0.110D+00 0.122D+00-0.106D+00 0.457D+00 Coeff-Com: 0.278D+00 0.387D+00 Coeff: -0.486D-04 0.104D-04 0.243D-04 0.476D-06 0.414D-05-0.642D-04 Coeff: 0.225D-05 0.249D-03-0.264D-03-0.194D-03-0.293D-02-0.580D-02 Coeff: -0.812D-02-0.105D-01-0.110D+00 0.122D+00-0.106D+00 0.457D+00 Coeff: 0.278D+00 0.387D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=4.53D-05 DE=-9.24D-07 OVMax= 1.29D-04 Cycle 21 Pass 1 IDiag 1: E= -1682.75030796150 Delta-E= -0.000000062589 Rises=F Damp=F DIIS: error= 6.75D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.75030796150 IErMin=20 ErrMin= 6.75D-06 ErrMax= 6.75D-06 EMaxC= 1.00D-01 BMatC= 9.34D-09 BMatP= 5.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-05 0.475D-05-0.305D-05 0.926D-06 0.109D-04 0.605D-07 Coeff-Com: -0.179D-04-0.937D-05-0.110D-03-0.123D-03-0.241D-03-0.430D-02 Coeff-Com: -0.738D-02-0.450D-01 0.736D-01-0.391D-01 0.428D-01 0.217D-01 Coeff-Com: 0.818D-01 0.876D+00 Coeff: -0.550D-05 0.475D-05-0.305D-05 0.926D-06 0.109D-04 0.605D-07 Coeff: -0.179D-04-0.937D-05-0.110D-03-0.123D-03-0.241D-03-0.430D-02 Coeff: -0.738D-02-0.450D-01 0.736D-01-0.391D-01 0.428D-01 0.217D-01 Coeff: 0.818D-01 0.876D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=9.54D-07 MaxDP=2.14D-05 DE=-6.26D-08 OVMax= 3.71D-05 Cycle 22 Pass 1 IDiag 1: E= -1682.75030796922 Delta-E= -0.000000007716 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.75030796922 IErMin=20 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 9.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-06 0.311D-05-0.487D-05 0.400D-06 0.113D-04-0.313D-04 Coeff-Com: 0.198D-04-0.787D-04 0.864D-04 0.172D-03-0.326D-02-0.500D-02 Coeff-Com: -0.253D-01 0.471D-01-0.215D-01-0.607D-02-0.533D-02 0.367D-01 Coeff-Com: 0.657D+00 0.326D+00 Coeff: -0.812D-06 0.311D-05-0.487D-05 0.400D-06 0.113D-04-0.313D-04 Coeff: 0.198D-04-0.787D-04 0.864D-04 0.172D-03-0.326D-02-0.500D-02 Coeff: -0.253D-01 0.471D-01-0.215D-01-0.607D-02-0.533D-02 0.367D-01 Coeff: 0.657D+00 0.326D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=8.18D-06 DE=-7.72D-09 OVMax= 1.32D-05 Cycle 23 Pass 1 IDiag 1: E= -1682.75030797047 Delta-E= -0.000000001250 Rises=F Damp=F DIIS: error= 7.61D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.75030797047 IErMin=20 ErrMin= 7.61D-07 ErrMax= 7.61D-07 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-06 0.640D-07-0.539D-06 0.115D-05-0.741D-05 0.838D-05 Coeff-Com: -0.615D-05 0.393D-04 0.106D-03-0.273D-03-0.660D-04-0.175D-02 Coeff-Com: 0.352D-02-0.560D-03-0.109D-01-0.599D-02-0.437D-02 0.508D-01 Coeff-Com: 0.138D+00 0.832D+00 Coeff: 0.552D-06 0.640D-07-0.539D-06 0.115D-05-0.741D-05 0.838D-05 Coeff: -0.615D-05 0.393D-04 0.106D-03-0.273D-03-0.660D-04-0.175D-02 Coeff: 0.352D-02-0.560D-03-0.109D-01-0.599D-02-0.437D-02 0.508D-01 Coeff: 0.138D+00 0.832D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=2.85D-06 DE=-1.25D-09 OVMax= 5.32D-06 Cycle 24 Pass 1 IDiag 1: E= -1682.75030797061 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 6.31D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.75030797061 IErMin=20 ErrMin= 6.31D-08 ErrMax= 6.31D-08 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-07 0.153D-06-0.272D-06-0.156D-06 0.119D-05 0.112D-05 Coeff-Com: -0.386D-05-0.497D-06 0.181D-04 0.404D-05 0.708D-03-0.648D-03 Coeff-Com: 0.294D-03-0.162D-02-0.712D-03-0.179D-02-0.148D-01 0.488D-02 Coeff-Com: 0.178D+00 0.835D+00 Coeff: 0.260D-07 0.153D-06-0.272D-06-0.156D-06 0.119D-05 0.112D-05 Coeff: -0.386D-05-0.497D-06 0.181D-04 0.404D-05 0.708D-03-0.648D-03 Coeff: 0.294D-03-0.162D-02-0.712D-03-0.179D-02-0.148D-01 0.488D-02 Coeff: 0.178D+00 0.835D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=4.15D-07 DE=-1.45D-10 OVMax= 1.31D-06 Cycle 25 Pass 1 IDiag 1: E= -1682.75030797061 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.75030797061 IErMin=20 ErrMin= 3.37D-08 ErrMax= 3.37D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 1.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.932D-07-0.163D-06 0.191D-06 0.219D-06 0.852D-06-0.295D-05 Coeff-Com: -0.369D-05 0.167D-04-0.204D-05 0.392D-03-0.481D-03 0.235D-03 Coeff-Com: -0.305D-03-0.148D-03-0.688D-03-0.894D-02-0.386D-02 0.470D-01 Coeff-Com: 0.403D+00 0.564D+00 Coeff: 0.932D-07-0.163D-06 0.191D-06 0.219D-06 0.852D-06-0.295D-05 Coeff: -0.369D-05 0.167D-04-0.204D-05 0.392D-03-0.481D-03 0.235D-03 Coeff: -0.305D-03-0.148D-03-0.688D-03-0.894D-02-0.386D-02 0.470D-01 Coeff: 0.403D+00 0.564D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=6.41D-09 MaxDP=1.20D-07 DE= 3.64D-12 OVMax= 4.09D-07 SCF Done: E(RB+HF-LYP) = -1682.75030797 A.U. after 25 cycles Convg = 0.6412D-08 -V/T = 2.4863 S**2 = 0.0000 KE= 1.132179390541D+03 PE=-8.338226060384D+03 EE= 3.409323229092D+03 Leave Link 502 at Mon Jun 2 01:10:43 2008, MaxMem= 6291456000 cpu: 303.1 (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 2.98D-05 Largest core mixing into a valence orbital is 1.37D-05 Range of M.O.s used for correlation: 3 194 NBasis= 194 NAE= 83 NBE= 83 NFC= 2 NFV= 0 NROrb= 192 NOA= 81 NOB= 81 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.11934281D+02 Leave Link 801 at Mon Jun 2 01:10:44 2008, MaxMem= 6291456000 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l914.exe) RHF ground state MDV=6291456000 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T R1, R2, and R3 integrals will be kept in memory, NReq= 740996130. 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: 240 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: 480 roots to seek: 240 dimension of matrix: 17982 Iteration 1 Dimension 240 NMult 240 CISAX: IP= 8 NPass= 1 NMax= 240. CISAX will form 240 AO SS matrices at one time. NMat=240 NSing=240. CISAX: IP= 8 NPass= 1 NMax= 240. CISAX will form 240 AO SS matrices at one time. NMat=240 NSing=240. New state 4 was old state 6 New state 5 was old state 9 New state 6 was old state 8 New state 7 was old state 4 New state 8 was old state 5 New state 9 was old state 10 New state 10 was old state 11 New state 11 was old state 12 New state 12 was old state 13 New state 13 was old state 16 New state 14 was old state 18 New state 15 was old state 17 New state 16 was old state 19 New state 17 was old state 20 New state 18 was old state 22 New state 19 was old state 23 New state 20 was old state 24 New state 22 was old state 41 New state 23 was old state 41 New state 24 was old state 27 New state 25 was old state 28 New state 26 was old state 33 New state 27 was old state 34 New state 28 was old state 31 New state 29 was old state 33 New state 30 was old state 35 New state 31 was old state 25 New state 32 was old state 40 New state 33 was old state 35 New state 34 was old state 42 New state 35 was old state 28 New state 36 was old state 37 New state 37 was old state 36 New state 38 was old state 39 New state 39 was old state 43 New state 40 was old state 44 New state 41 was old state 17 New state 42 was old state 36 New state 43 was old state 18 New state 46 was old state 45 New state 47 was old state 45 New state 48 was old state 46 New state 49 was old state 47 New state 50 was old state 48 New state 51 was old state 48 New state 52 was old state 50 New state 53 was old state 48 New state 54 was old state 56 New state 55 was old state 49 New state 56 was old state 42 New state 57 was old state 55 New state 58 was old state 56 New state 59 was old state 58 New state 60 was old state 56 Excitation Energies [eV] at current iteration: Root 1 : 2.077243602458931 Root 2 : 2.082981800805790 Root 3 : 2.289609105003958 Root 4 : 2.374962571467061 Root 5 : 2.453929270282070 Root 6 : 2.456086983371059 Root 7 : 2.488478943752910 Root 8 : 2.491672812289400 Root 9 : 2.733301826604225 Root 10 : 2.736078865345406 Root 11 : 2.966426235067280 Root 12 : 2.991544469482025 Root 13 : 3.098428805981567 Root 14 : 3.319103337066859 Root 15 : 3.319908439497310 Root 16 : 3.499925327497407 Root 17 : 3.502440301709004 Root 18 : 3.507408834718128 Root 19 : 3.543282875190196 Root 20 : 3.549503105880438 Root 21 : 3.555888425810737 Root 22 : 3.595706517881806 Root 23 : 3.614984512474937 Root 24 : 3.616152395210513 Root 25 : 3.620528420906831 Root 26 : 3.627897413394964 Root 27 : 3.628702959721444 Root 28 : 3.634410192078624 Root 29 : 3.635717139829428 Root 30 : 3.670159709191560 Root 31 : 3.671967327987427 Root 32 : 3.681697593732779 Root 33 : 3.691810434051185 Root 34 : 3.695575407178112 Root 35 : 3.698055539077334 Root 36 : 3.716801670691406 Root 37 : 3.719309755116046 Root 38 : 3.720140736524824 Root 39 : 3.741075641781802 Root 40 : 3.741290405212881 Root 41 : 3.776493410613646 Root 42 : 3.777209486237350 Root 43 : 3.780878635806566 Root 44 : 3.799823037600867 Root 45 : 3.800996280987708 Root 46 : 3.805079612136451 Root 47 : 3.812998547515444 Root 48 : 3.819233536550604 Root 49 : 3.822584302434167 Root 50 : 3.833640309245276 Root 51 : 3.842759877546157 Root 52 : 3.845298938966577 Root 53 : 3.851317026899154 Root 54 : 3.856065084272206 Root 55 : 3.857160019990389 Root 56 : 3.884543504549399 Root 57 : 3.890362628131504 Root 58 : 3.891647295012837 Root 59 : 3.894705127793506 Root 60 : 3.913535855028241 Iteration 2 Dimension 360 NMult 360 CISAX: IP= 8 NPass= 1 NMax= 120. CISAX will form 120 AO SS matrices at one time. NMat=120 NSing=120. CISAX: IP= 8 NPass= 1 NMax= 120. CISAX will form 120 AO SS matrices at one time. NMat=120 NSing=120. Root 1 not converged, maximum delta is 0.023833695480272 Root 2 not converged, maximum delta is 0.024375026546850 Root 3 not converged, maximum delta is 0.016058210770239 Root 4 not converged, maximum delta is 0.009319406951022 Root 5 not converged, maximum delta is 0.073699503568512 Root 6 not converged, maximum delta is 0.065179672720297 Root 7 not converged, maximum delta is 0.044745068653234 Root 8 not converged, maximum delta is 0.039344872225055 Root 9 not converged, maximum delta is 0.031076491934863 Root 10 not converged, maximum delta is 0.031123953703756 New state 11 was old state 12 Root 11 not converged, maximum delta is 0.111603392401674 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.013792018125280 Root 13 not converged, maximum delta is 0.129122168413000 Root 14 not converged, maximum delta is 0.075308775599290 Root 15 not converged, maximum delta is 0.075507291762201 New state 16 was old state 21 Root 16 not converged, maximum delta is 0.188690981142495 New state 17 was old state 16 Root 17 not converged, maximum delta is 0.180273645246745 New state 18 was old state 17 Root 18 not converged, maximum delta is 0.186748825619009 New state 19 was old state 18 Root 19 not converged, maximum delta is 0.200269918748711 New state 20 was old state 19 Root 20 not converged, maximum delta is 0.059987284967030 New state 21 was old state 20 Root 21 not converged, maximum delta is 0.060938767537444 Root 22 not converged, maximum delta is 0.130764496701490 New state 23 was old state 24 Root 23 not converged, maximum delta is 0.122601503395614 New state 24 was old state 25 Root 24 not converged, maximum delta is 0.149396169275970 New state 25 was old state 23 Root 25 not converged, maximum delta is 0.194244857522849 New state 26 was old state 27 Root 26 not converged, maximum delta is 0.169722464291001 New state 27 was old state 26 Root 27 not converged, maximum delta is 0.187923783619018 New state 28 was old state 29 Root 28 not converged, maximum delta is 0.225910421654796 New state 29 was old state 28 Root 29 not converged, maximum delta is 0.135772380971664 New state 30 was old state 31 Root 30 not converged, maximum delta is 0.222152028400364 New state 31 was old state 30 Root 31 not converged, maximum delta is 0.057780420089470 New state 32 was old state 31 Root 32 not converged, maximum delta is 0.203696679160642 New state 33 was old state 32 Root 33 not converged, maximum delta is 0.177827428485879 New state 34 was old state 33 Root 34 not converged, maximum delta is 0.055998633391743 Root 35 not converged, maximum delta is 0.078556322538254 New state 36 was old state 39 Root 36 not converged, maximum delta is 0.146604953630480 New state 37 was old state 40 Root 37 not converged, maximum delta is 0.139263059014820 New state 38 was old state 36 Root 38 not converged, maximum delta is 0.094779403001799 New state 39 was old state 37 Root 39 not converged, maximum delta is 0.112079390017449 New state 40 was old state 38 Root 40 not converged, maximum delta is 0.162362186956134 Root 41 not converged, maximum delta is 0.168742604697305 Root 42 not converged, maximum delta is 0.164491740969038 Root 43 not converged, maximum delta is 0.080803348556425 New state 44 was old state 46 Root 44 not converged, maximum delta is 0.279471294825533 New state 45 was old state 44 Root 45 not converged, maximum delta is 0.273869122798334 Root 46 not converged, maximum delta is 0.305203694376285 New state 47 was old state 49 Root 47 not converged, maximum delta is 0.156202945318111 New state 48 was old state 47 Root 48 not converged, maximum delta is 0.234573629774499 New state 49 was old state 48 Root 49 not converged, maximum delta is 0.209374843433336 Root 50 not converged, maximum delta is 0.222675728529369 Root 51 not converged, maximum delta is 0.097070766768537 Root 52 not converged, maximum delta is 0.104117294893070 Root 53 not converged, maximum delta is 0.136770477479571 Root 54 not converged, maximum delta is 0.147278847262290 Root 55 not converged, maximum delta is 0.108678556129235 Root 56 not converged, maximum delta is 0.186194037298010 Root 57 not converged, maximum delta is 0.188543390719616 Root 58 not converged, maximum delta is 0.154301941851552 New state 59 was old state 60 Root 59 not converged, maximum delta is 0.187645328286457 New state 60 was old state 59 Root 60 not converged, maximum delta is 0.204466667991247 Excitation Energies [eV] at current iteration: Root 1 : 2.045281065810476 Change is -0.031962536648455 Root 2 : 2.051078527274039 Change is -0.031903273531751 Root 3 : 2.258663744213254 Change is -0.030945360790705 Root 4 : 2.366083913727201 Change is -0.008878657739860 Root 5 : 2.423117657700447 Change is -0.030811612581623 Root 6 : 2.424595129169853 Change is -0.031491854201206 Root 7 : 2.459117308215032 Change is -0.029361635537878 Root 8 : 2.462492372047463 Change is -0.029180440241937 Root 9 : 2.697775272454427 Change is -0.035526554149797 Root 10 : 2.700175671378156 Change is -0.035903193967250 Root 11 : 2.896115515821581 Change is -0.095428953660444 Root 12 : 2.922672707212230 Change is -0.043753527855049 Root 13 : 3.000615113048472 Change is -0.097813692933096 Root 14 : 3.242019344233741 Change is -0.077083992833118 Root 15 : 3.242590951932083 Change is -0.077317487565227 Root 16 : 3.463782995176852 Change is -0.092105430633886 Root 17 : 3.470715350962600 Change is -0.029209976534807 Root 18 : 3.472403328070451 Change is -0.030036973638553 Root 19 : 3.480934498533816 Change is -0.026474336184313 Root 20 : 3.510959722425406 Change is -0.032323152764790 Root 21 : 3.517307279048340 Change is -0.032195826832098 Root 22 : 3.555809218529449 Change is -0.039897299352357 Root 23 : 3.571630954233816 Change is -0.044521440976697 Root 24 : 3.573926428653142 Change is -0.046601992253690 Root 25 : 3.579402959844272 Change is -0.035581552630665 Root 26 : 3.586736342904240 Change is -0.041966616817204 Root 27 : 3.589602573546123 Change is -0.038294839848840 Root 28 : 3.602402936105340 Change is -0.033314203724088 Root 29 : 3.603243385903334 Change is -0.031166806175290 Root 30 : 3.620882543117350 Change is -0.051084784870078 Root 31 : 3.628111148806366 Change is -0.042048560385193 Root 32 : 3.632053274403450 Change is -0.039914053583978 Root 33 : 3.643703698761390 Change is -0.037993894971388 Root 34 : 3.652983660591942 Change is -0.038826773459243 Root 35 : 3.658923980639357 Change is -0.039131558437976 Root 36 : 3.671893247534846 Change is -0.069182394246955 Root 37 : 3.672499663236589 Change is -0.068790741976292 Root 38 : 3.687593259959191 Change is -0.029208410732214 Root 39 : 3.691993959093067 Change is -0.027315796022979 Root 40 : 3.693916673623677 Change is -0.026224062901146 Root 41 : 3.710677822256641 Change is -0.065815588357005 Root 42 : 3.711934442558108 Change is -0.065275043679242 Root 43 : 3.719179993805154 Change is -0.061698642001413 Root 44 : 3.725433772977095 Change is -0.079645839159356 Root 45 : 3.738170921538913 Change is -0.061652116061954 Root 46 : 3.740873295745598 Change is -0.064206316390852 Root 47 : 3.769138907930881 Change is -0.053445394503286 Root 48 : 3.779978673150081 Change is -0.033019874365363 Root 49 : 3.785032015419002 Change is -0.034201521131601 Root 50 : 3.790143712309035 Change is -0.043496596936241 Root 51 : 3.807057806639890 Change is -0.035702070906267 Root 52 : 3.807914621841210 Change is -0.037384317125367 Root 53 : 3.814395343139237 Change is -0.036921683759917 Root 54 : 3.818827496470472 Change is -0.037237587801734 Root 55 : 3.821588357505103 Change is -0.035571662485286 Root 56 : 3.823599375405243 Change is -0.060944129144157 Root 57 : 3.838209287432443 Change is -0.052153340699062 Root 58 : 3.839455133687726 Change is -0.052192161325111 Root 59 : 3.839911530413612 Change is -0.073624324614629 Root 60 : 3.874703213809025 Change is -0.020001913984481 Iteration 3 Dimension 480 NMult 480 CISAX: IP= 8 NPass= 1 NMax= 120. CISAX will form 120 AO SS matrices at one time. NMat=120 NSing=120. CISAX: IP= 8 NPass= 1 NMax= 120. CISAX will form 120 AO SS matrices at one time. NMat=120 NSing=120. Root 1 not converged, maximum delta is 0.001620129612700 Root 2 not converged, maximum delta is 0.001670843138980 Root 3 not converged, maximum delta is 0.001470148035133 Root 4 not converged, maximum delta is 0.001268252528319 Root 5 not converged, maximum delta is 0.001107557789159 Root 6 not converged, maximum delta is 0.001155899830995 Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.001703063280081 Root 10 not converged, maximum delta is 0.001693342364696 Root 11 not converged, maximum delta is 0.004572328258480 Root 12 not converged, maximum delta is 0.001413841582196 Root 13 not converged, maximum delta is 0.003788365086136 Root 14 not converged, maximum delta is 0.006468578147984 Root 15 not converged, maximum delta is 0.006464725468807 Root 16 not converged, maximum delta is 0.046340984815260 Root 17 not converged, maximum delta is 0.003281745285486 Root 18 not converged, maximum delta is 0.046741431750500 Root 19 not converged, maximum delta is 0.001836520801539 Root 20 not converged, maximum delta is 0.004739098667389 Root 21 not converged, maximum delta is 0.004926639537160 Root 22 not converged, maximum delta is 0.004468629612447 Root 23 not converged, maximum delta is 0.005493394032592 Root 24 not converged, maximum delta is 0.004423896043928 Root 25 not converged, maximum delta is 0.004102621496062 Root 26 not converged, maximum delta is 0.007276268480276 Root 27 not converged, maximum delta is 0.008865196811545 Root 28 not converged, maximum delta is 0.010890244286493 Root 29 not converged, maximum delta is 0.009795672868410 Root 30 not converged, maximum delta is 0.026014112539631 Root 31 not converged, maximum delta is 0.005060646990241 Root 32 not converged, maximum delta is 0.027218781638851 Root 33 not converged, maximum delta is 0.005188632765067 Root 34 not converged, maximum delta is 0.003059797383618 Root 35 not converged, maximum delta is 0.003586805161155 Root 36 not converged, maximum delta is 0.012210406707341 Root 37 not converged, maximum delta is 0.010951508852269 Root 38 not converged, maximum delta is 0.005065009571077 Root 39 not converged, maximum delta is 0.019628040365200 Root 40 not converged, maximum delta is 0.010571763300196 Root 41 not converged, maximum delta is 0.079296280873138 Root 42 not converged, maximum delta is 0.086308144611055 Root 43 not converged, maximum delta is 0.030188698660873 Root 44 not converged, maximum delta is 0.038940488711676 Root 45 not converged, maximum delta is 0.015001209305974 Root 46 not converged, maximum delta is 0.014159273023565 Root 47 not converged, maximum delta is 0.014585826776036 Root 48 not converged, maximum delta is 0.009937912214493 Root 49 not converged, maximum delta is 0.008688382887838 Root 50 not converged, maximum delta is 0.009353746172762 Root 51 not converged, maximum delta is 0.036039865918248 Root 52 not converged, maximum delta is 0.040692352068778 Root 53 not converged, maximum delta is 0.039728434259482 Root 54 not converged, maximum delta is 0.078242999999610 Root 55 not converged, maximum delta is 0.066502278289307 Root 56 not converged, maximum delta is 0.088966404483997 Root 57 not converged, maximum delta is 0.084798407023422 Root 58 not converged, maximum delta is 0.143637034113900 Root 59 not converged, maximum delta is 0.132941753275582 New state 60 was old state 57 Root 60 not converged, maximum delta is 0.220865086989727 Excitation Energies [eV] at current iteration: Root 1 : 2.044877003672149 Change is -0.000404062138327 Root 2 : 2.050661227812729 Change is -0.000417299461310 Root 3 : 2.257587698213802 Change is -0.001076045999451 Root 4 : 2.365958316338149 Change is -0.000125597389051 Root 5 : 2.422584521379508 Change is -0.000533136320939 Root 6 : 2.424042664393344 Change is -0.000552464776508 Root 7 : 2.458606454258331 Change is -0.000510853956701 Root 8 : 2.461996084267211 Change is -0.000496287780252 Root 9 : 2.697116444893658 Change is -0.000658827560769 Root 10 : 2.699503832523951 Change is -0.000671838854205 Root 11 : 2.892996106141409 Change is -0.003119409680172 Root 12 : 2.921855843709686 Change is -0.000816863502544 Root 13 : 2.997927056583176 Change is -0.002688056465296 Root 14 : 3.240169412268808 Change is -0.001849931964932 Root 15 : 3.240725997458998 Change is -0.001864954473085 Root 16 : 3.459854618257829 Change is -0.003928376919023 Root 17 : 3.470272928055016 Change is -0.000442422907584 Root 18 : 3.471656284584637 Change is -0.000747043485814 Root 19 : 3.480568464168214 Change is -0.000366034365602 Root 20 : 3.509625359691151 Change is -0.001334362734255 Root 21 : 3.515986965325233 Change is -0.001320313723107 Root 22 : 3.555124034225937 Change is -0.000685184303512 Root 23 : 3.570456683056359 Change is -0.001174271177458 Root 24 : 3.572748736546826 Change is -0.001177692106316 Root 25 : 3.578875569895783 Change is -0.000527389948489 Root 26 : 3.585811068065657 Change is -0.000925274838582 Root 27 : 3.588689770279452 Change is -0.000912803266671 Root 28 : 3.601618463836811 Change is -0.000784472268530 Root 29 : 3.602459765007505 Change is -0.000783620895829 Root 30 : 3.617735013742159 Change is -0.003147529375190 Root 31 : 3.627027806398991 Change is -0.001083342407375 Root 32 : 3.630420000958416 Change is -0.001633273445035 Root 33 : 3.641819248734442 Change is -0.001884450026949 Root 34 : 3.652074743096468 Change is -0.000908917495474 Root 35 : 3.658018059470912 Change is -0.000905921168445 Root 36 : 3.668792332392650 Change is -0.003100915142197 Root 37 : 3.669400586860113 Change is -0.003099076376476 Root 38 : 3.686833576237334 Change is -0.000759683721857 Root 39 : 3.691008400899589 Change is -0.000985558193478 Root 40 : 3.693101861125054 Change is -0.000814812498624 Root 41 : 3.706172807134058 Change is -0.004505015122583 Root 42 : 3.709815716877332 Change is -0.002118725680776 Root 43 : 3.717060198764046 Change is -0.002119795041108 Root 44 : 3.721854402267693 Change is -0.003579370709402 Root 45 : 3.736034445908477 Change is -0.002136475630436 Root 46 : 3.738629421810259 Change is -0.002243873935340 Root 47 : 3.766560932755123 Change is -0.002577975175758 Root 48 : 3.778904413745736 Change is -0.001074259404345 Root 49 : 3.783908896791237 Change is -0.001123118627766 Root 50 : 3.788971570416642 Change is -0.001172141892392 Root 51 : 3.805571897857110 Change is -0.001485908782779 Root 52 : 3.805840244411838 Change is -0.002074377429372 Root 53 : 3.812880481551929 Change is -0.001514861587308 Root 54 : 3.816874100724463 Change is -0.001953395746008 Root 55 : 3.820071048473959 Change is -0.001517309031145 Root 56 : 3.820258373967486 Change is -0.003341001437757 Root 57 : 3.829973414477593 Change is -0.008235872954849 Root 58 : 3.831824231673717 Change is -0.007630902014010 Root 59 : 3.835383227334880 Change is -0.004528303078732 Root 60 : 3.865107698111908 Change is 0.026898410679466 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 236 NMult 716 CISAX: IP= 8 NPass= 1 NMax= 236. CISAX will form 236 AO SS matrices at one time. NMat=236 NSing=236. CISAX: IP= 8 NPass= 1 NMax= 236. CISAX will form 236 AO SS matrices at one time. NMat=236 NSing=236. Excitation Energies [eV] at current iteration: Root 1 : 2.044871615705580 Root 2 : 2.050654962297039 Root 3 : 2.257572141398152 Root 4 : 2.365956866018965 Root 5 : 2.422573754553363 Root 6 : 2.424031510428041 Root 7 : 2.458602275671752 Root 8 : 2.461991806155256 Root 9 : 2.697101554967088 Root 10 : 2.699488824148855 Root 11 : 2.892906629564056 Root 12 : 2.921823494166834 Root 13 : 2.997837055223993 Root 14 : 3.240092526241347 Root 15 : 3.240648856032520 Root 16 : 3.459723465294179 Root 17 : 3.470262942367663 Root 18 : 3.471636797884248 Root 19 : 3.480559744723910 Root 20 : 3.509586098873412 Root 21 : 3.515947210807563 Root 22 : 3.555110540620767 Root 23 : 3.570420855314338 Root 24 : 3.572708359708795 Root 25 : 3.578860264937969 Root 26 : 3.585784409207851 Root 27 : 3.588661956240117 Root 28 : 3.601595732802957 Root 29 : 3.602438756498730 Root 30 : 3.617561781270162 Root 31 : 3.626980109026763 Root 32 : 3.630342483013715 Root 33 : 3.641727775288362 Root 34 : 3.652034511665238 Root 35 : 3.657977137830393 Root 36 : 3.668689297137877 Root 37 : 3.669296873371507 Root 38 : 3.686814919017457 Root 39 : 3.690970189359359 Root 40 : 3.693072671224661 Root 41 : 3.705958378151622 Root 42 : 3.709710709362072 Root 43 : 3.716957122029060 Root 44 : 3.721726608111965 Root 45 : 3.735951347633879 Root 46 : 3.738539280948466 Root 47 : 3.766448728922774 Root 48 : 3.778867613329631 Root 49 : 3.783866968413507 Root 50 : 3.788931839513296 Root 51 : 3.805509060179922 Root 52 : 3.805736791920489 Root 53 : 3.812772607065861 Root 54 : 3.816753896241246 Root 55 : 3.819973930970120 Root 56 : 3.820061984286394 Root 57 : 3.829002313551126 Root 58 : 3.831046445082945 Root 59 : 3.835058762567092 Root 60 : 3.859008076540411 Iteration 2 Dimension 356 NMult 836 CISAX: IP= 8 NPass= 1 NMax= 120. CISAX will form 120 AO SS matrices at one time. NMat=120 NSing=120. CISAX: IP= 8 NPass= 1 NMax= 120. CISAX will form 120 AO SS matrices at one time. NMat=120 NSing=120. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.001022183676035 Root 53 not converged, maximum delta is 0.001333525089882 Root 54 has converged. Root 55 not converged, maximum delta is 0.046135192767868 Root 56 not converged, maximum delta is 0.033661694445147 Root 57 not converged, maximum delta is 0.004570763671541 Root 58 not converged, maximum delta is 0.003348897262665 Root 59 not converged, maximum delta is 0.001139461101765 Root 60 not converged, maximum delta is 0.009021578776447 Excitation Energies [eV] at current iteration: Root 1 : 2.044869748680712 Change is -0.000001867024867 Root 2 : 2.050653189437402 Change is -0.000001772859637 Root 3 : 2.257566443929337 Change is -0.000005697468815 Root 4 : 2.365956361651750 Change is -0.000000504367215 Root 5 : 2.422570714257693 Change is -0.000003040295669 Root 6 : 2.424028570073788 Change is -0.000002940354253 Root 7 : 2.458594496640259 Change is -0.000007779031493 Root 8 : 2.461984236951350 Change is -0.000007569203905 Root 9 : 2.697097900547528 Change is -0.000003654419560 Root 10 : 2.699484869373932 Change is -0.000003954774924 Root 11 : 2.892883988897315 Change is -0.000022640666741 Root 12 : 2.921816966667577 Change is -0.000006527499257 Root 13 : 2.997819112261678 Change is -0.000017942962315 Root 14 : 3.240077622847339 Change is -0.000014903394007 Root 15 : 3.240633969114600 Change is -0.000014886917920 Root 16 : 3.459689590191899 Change is -0.000033875102280 Root 17 : 3.470258963872282 Change is -0.000003978495381 Root 18 : 3.471632829575612 Change is -0.000003968308635 Root 19 : 3.480557632739906 Change is -0.000002111984004 Root 20 : 3.509577551180436 Change is -0.000008547692976 Root 21 : 3.515938501019108 Change is -0.000008709788456 Root 22 : 3.555103067427506 Change is -0.000007473193261 Root 23 : 3.570409033351306 Change is -0.000011821963031 Root 24 : 3.572699402135848 Change is -0.000008957572947 Root 25 : 3.578857291977469 Change is -0.000002972960499 Root 26 : 3.585778265429885 Change is -0.000006143777965 Root 27 : 3.588656805206466 Change is -0.000005151033651 Root 28 : 3.601588994485982 Change is -0.000006738316975 Root 29 : 3.602431058108702 Change is -0.000007698390029 Root 30 : 3.617532545612389 Change is -0.000029235657773 Root 31 : 3.626967902498831 Change is -0.000012206527932 Root 32 : 3.630329145859873 Change is -0.000013337153842 Root 33 : 3.641710708269418 Change is -0.000017067018944 Root 34 : 3.652025208325158 Change is -0.000009303340080 Root 35 : 3.657968680809279 Change is -0.000008457021114 Root 36 : 3.668674937980547 Change is -0.000014359157330 Root 37 : 3.669283853226398 Change is -0.000013020145109 Root 38 : 3.686809607692545 Change is -0.000005311324912 Root 39 : 3.690961394559470 Change is -0.000008794799889 Root 40 : 3.693068228553837 Change is -0.000004442670824 Root 41 : 3.705927799763832 Change is -0.000030578387789 Root 42 : 3.709691184745993 Change is -0.000019524616079 Root 43 : 3.716940158098702 Change is -0.000016963930358 Root 44 : 3.721707854400675 Change is -0.000018753711289 Root 45 : 3.735936743274166 Change is -0.000014604359712 Root 46 : 3.738524072444310 Change is -0.000015208504156 Root 47 : 3.766423001795096 Change is -0.000025727127678 Root 48 : 3.778855160213551 Change is -0.000012453116080 Root 49 : 3.783858410392346 Change is -0.000008558021161 Root 50 : 3.788926124825008 Change is -0.000005714688288 Root 51 : 3.805497640213434 Change is -0.000011419966488 Root 52 : 3.805721245978669 Change is -0.000015545941820 Root 53 : 3.812759361483703 Change is -0.000013245582158 Root 54 : 3.816734382304664 Change is -0.000019513936582 Root 55 : 3.819951894684689 Change is -0.000022036285430 Root 56 : 3.820046756499840 Change is -0.000015227786554 Root 57 : 3.828891034255113 Change is -0.000111279296013 Root 58 : 3.830952624132914 Change is -0.000093820950031 Root 59 : 3.835020326783230 Change is -0.000038435783862 Root 60 : 3.858394506178651 Change is -0.000613570361760 Iteration 3 Dimension 372 NMult 852 CISAX: IP= 8 NPass= 1 NMax= 16. CISAX will form 16 AO SS matrices at one time. NMat= 16 NSing= 16. CISAX: IP= 8 NPass= 1 NMax= 16. CISAX will form 16 AO SS matrices at one time. NMat= 16 NSing= 16. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.001163881964738 Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.014271410724304 Root 56 not converged, maximum delta is 0.008903061671982 Root 57 not converged, maximum delta is 0.002273435218841 Root 58 not converged, maximum delta is 0.004666654011081 Root 59 not converged, maximum delta is 0.001840070908575 Root 60 not converged, maximum delta is 0.009317056090018 Excitation Energies [eV] at current iteration: Root 1 : 2.044869748025161 Change is -0.000000000655552 Root 2 : 2.050653188509210 Change is -0.000000000928193 Root 3 : 2.257566441896768 Change is -0.000000002032570 Root 4 : 2.365956361462320 Change is -0.000000000189431 Root 5 : 2.422570713659932 Change is -0.000000000597761 Root 6 : 2.424028568243054 Change is -0.000000001830734 Root 7 : 2.458594491101975 Change is -0.000000005538284 Root 8 : 2.461984232540481 Change is -0.000000004410870 Root 9 : 2.697097897211877 Change is -0.000000003335651 Root 10 : 2.699484866073987 Change is -0.000000003299944 Root 11 : 2.892883871768530 Change is -0.000000117128785 Root 12 : 2.921816964509015 Change is -0.000000002158562 Root 13 : 2.997818961081339 Change is -0.000000151180339 Root 14 : 3.240077612026815 Change is -0.000000010820524 Root 15 : 3.240633955642381 Change is -0.000000013472219 Root 16 : 3.459689204480995 Change is -0.000000385710904 Root 17 : 3.470258961375027 Change is -0.000000002497256 Root 18 : 3.471632796276967 Change is -0.000000033298646 Root 19 : 3.480557630157503 Change is -0.000000002582403 Root 20 : 3.509577531426525 Change is -0.000000019753911 Root 21 : 3.515938477618303 Change is -0.000000023400805 Root 22 : 3.555103060015064 Change is -0.000000007412442 Root 23 : 3.570408986568352 Change is -0.000000046782954 Root 24 : 3.572699349458860 Change is -0.000000052676988 Root 25 : 3.578857278824406 Change is -0.000000013153063 Root 26 : 3.585778230605327 Change is -0.000000034824558 Root 27 : 3.588656791901051 Change is -0.000000013305415 Root 28 : 3.601588944386332 Change is -0.000000050099651 Root 29 : 3.602431000293041 Change is -0.000000057815660 Root 30 : 3.617531846211532 Change is -0.000000699400858 Root 31 : 3.626967859938749 Change is -0.000000042560082 Root 32 : 3.630329032881686 Change is -0.000000112978188 Root 33 : 3.641710596450184 Change is -0.000000111819234 Root 34 : 3.652025135447245 Change is -0.000000072877913 Root 35 : 3.657968636287519 Change is -0.000000044521760 Root 36 : 3.668674738601940 Change is -0.000000199378607 Root 37 : 3.669283533792058 Change is -0.000000319434340 Root 38 : 3.686809597649915 Change is -0.000000010042630 Root 39 : 3.690961299549450 Change is -0.000000095010020 Root 40 : 3.693068197195725 Change is -0.000000031358112 Root 41 : 3.705926536725998 Change is -0.000001263037834 Root 42 : 3.709690931275583 Change is -0.000000253470410 Root 43 : 3.716940044341224 Change is -0.000000113757478 Root 44 : 3.721707593676620 Change is -0.000000260724055 Root 45 : 3.735936282535113 Change is -0.000000460739053 Root 46 : 3.738523504572608 Change is -0.000000567871702 Root 47 : 3.766422314995517 Change is -0.000000686799579 Root 48 : 3.778854606349706 Change is -0.000000553863845 Root 49 : 3.783858128381167 Change is -0.000000282011179 Root 50 : 3.788926017383121 Change is -0.000000107441886 Root 51 : 3.805496894506461 Change is -0.000000745706973 Root 52 : 3.805716670054155 Change is -0.000004575924514 Root 53 : 3.812757063231559 Change is -0.000002298252143 Root 54 : 3.816732424091677 Change is -0.000001958212987 Root 55 : 3.819945716394490 Change is -0.000006178290200 Root 56 : 3.820043682860415 Change is -0.000003073639425 Root 57 : 3.828860054721348 Change is -0.000030979533765 Root 58 : 3.830902704045646 Change is -0.000049920087268 Root 59 : 3.835009121812899 Change is -0.000011204970331 Root 60 : 3.858059469350012 Change is -0.000335036828639 Iteration 4 Dimension 386 NMult 866 CISAX: IP= 8 NPass= 1 NMax= 14. CISAX will form 14 AO SS matrices at one time. NMat= 14 NSing= 14. CISAX: IP= 8 NPass= 1 NMax= 14. CISAX will form 14 AO SS matrices at one time. NMat= 14 NSing= 14. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.001435802635942 Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.020361871659183 Root 56 not converged, maximum delta is 0.012442904297646 Root 57 not converged, maximum delta is 0.002187864483781 Root 58 not converged, maximum delta is 0.007801744729146 Root 59 not converged, maximum delta is 0.003485977752939 Root 60 not converged, maximum delta is 0.011704018297811 Excitation Energies [eV] at current iteration: Root 1 : 2.044869747258902 Change is -0.000000000766259 Root 2 : 2.050653187791724 Change is -0.000000000717485 Root 3 : 2.257566441090094 Change is -0.000000000806674 Root 4 : 2.365956361286309 Change is -0.000000000176011 Root 5 : 2.422570713173640 Change is -0.000000000486292 Root 6 : 2.424028566426847 Change is -0.000000001816208 Root 7 : 2.458594488092689 Change is -0.000000003009286 Root 8 : 2.461984228294161 Change is -0.000000004246320 Root 9 : 2.697097895469633 Change is -0.000000001742244 Root 10 : 2.699484864899797 Change is -0.000000001174190 Root 11 : 2.892883838668365 Change is -0.000000033100164 Root 12 : 2.921816961844693 Change is -0.000000002664322 Root 13 : 2.997818941835561 Change is -0.000000019245777 Root 14 : 3.240077603151270 Change is -0.000000008875545 Root 15 : 3.240633946157360 Change is -0.000000009485020 Root 16 : 3.459689039867141 Change is -0.000000164613854 Root 17 : 3.470258960439907 Change is -0.000000000935119 Root 18 : 3.471632772719464 Change is -0.000000023557502 Root 19 : 3.480557626010218 Change is -0.000000004147285 Root 20 : 3.509577499708648 Change is -0.000000031717877 Root 21 : 3.515938458014091 Change is -0.000000019604212 Root 22 : 3.555103057384999 Change is -0.000000002630065 Root 23 : 3.570408960295008 Change is -0.000000026273344 Root 24 : 3.572699330856465 Change is -0.000000018602395 Root 25 : 3.578857270743651 Change is -0.000000008080755 Root 26 : 3.585778215273690 Change is -0.000000015331637 Root 27 : 3.588656777105680 Change is -0.000000014795371 Root 28 : 3.601588913026555 Change is -0.000000031359776 Root 29 : 3.602430986574346 Change is -0.000000013718695 Root 30 : 3.617531517859383 Change is -0.000000328352149 Root 31 : 3.626967814458321 Change is -0.000000045480427 Root 32 : 3.630328930008151 Change is -0.000000102873535 Root 33 : 3.641710514112303 Change is -0.000000082337881 Root 34 : 3.652025098031566 Change is -0.000000037415680 Root 35 : 3.657968619366291 Change is -0.000000016921228 Root 36 : 3.668674589775938 Change is -0.000000148826002 Root 37 : 3.669283203949862 Change is -0.000000329842196 Root 38 : 3.686809589107411 Change is -0.000000008542504 Root 39 : 3.690961224109864 Change is -0.000000075439586 Root 40 : 3.693068181951341 Change is -0.000000015244384 Root 41 : 3.705925590457222 Change is -0.000000946268776 Root 42 : 3.709690720884852 Change is -0.000000210390730 Root 43 : 3.716939915657891 Change is -0.000000128683333 Root 44 : 3.721707468944051 Change is -0.000000124732568 Root 45 : 3.735935926056021 Change is -0.000000356479092 Root 46 : 3.738522968236806 Change is -0.000000536335802 Root 47 : 3.766421322954688 Change is -0.000000992040829 Root 48 : 3.778853937102463 Change is -0.000000669247243 Root 49 : 3.783857806974595 Change is -0.000000321406572 Root 50 : 3.788925925893231 Change is -0.000000091489890 Root 51 : 3.805496417706329 Change is -0.000000476800131 Root 52 : 3.805712351938145 Change is -0.000004318116010 Root 53 : 3.812755546240115 Change is -0.000001516991444 Root 54 : 3.816730763737562 Change is -0.000001660354116 Root 55 : 3.819936938425658 Change is -0.000008777968831 Root 56 : 3.820040270683879 Change is -0.000003412176536 Root 57 : 3.828834737275192 Change is -0.000025317446157 Root 58 : 3.830823816380056 Change is -0.000078887665589 Root 59 : 3.834990497865483 Change is -0.000018623947417 Root 60 : 3.857740129967619 Change is -0.000319339382393 Iteration 5 Dimension 400 NMult 880 CISAX: IP= 8 NPass= 1 NMax= 14. CISAX will form 14 AO SS matrices at one time. NMat= 14 NSing= 14. CISAX: IP= 8 NPass= 1 NMax= 14. CISAX will form 14 AO SS matrices at one time. NMat= 14 NSing= 14. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.011946594098185 Root 56 not converged, maximum delta is 0.007249274648993 Root 57 not converged, maximum delta is 0.001580930002882 Root 58 not converged, maximum delta is 0.005373321095503 Root 59 not converged, maximum delta is 0.005419804599018 Root 60 not converged, maximum delta is 0.008180156038462 Excitation Energies [eV] at current iteration: Root 1 : 2.044869746516321 Change is -0.000000000742582 Root 2 : 2.050653187139597 Change is -0.000000000652128 Root 3 : 2.257566439789656 Change is -0.000000001300439 Root 4 : 2.365956361037616 Change is -0.000000000248693 Root 5 : 2.422570712447900 Change is -0.000000000725740 Root 6 : 2.424028564379047 Change is -0.000000002047799 Root 7 : 2.458594483354584 Change is -0.000000004738106 Root 8 : 2.461984223629582 Change is -0.000000004664580 Root 9 : 2.697097892878086 Change is -0.000000002591547 Root 10 : 2.699484862583323 Change is -0.000000002316474 Root 11 : 2.892883829211481 Change is -0.000000009456884 Root 12 : 2.921816960587542 Change is -0.000000001257151 Root 13 : 2.997818936651619 Change is -0.000000005183942 Root 14 : 3.240077580467624 Change is -0.000000022683646 Root 15 : 3.240633936012903 Change is -0.000000010144458 Root 16 : 3.459688985728303 Change is -0.000000054138838 Root 17 : 3.470258958654972 Change is -0.000000001784935 Root 18 : 3.471632748410973 Change is -0.000000024308491 Root 19 : 3.480557622430218 Change is -0.000000003579999 Root 20 : 3.509577485985540 Change is -0.000000013723108 Root 21 : 3.515938442902015 Change is -0.000000015112076 Root 22 : 3.555103052414430 Change is -0.000000004970569 Root 23 : 3.570408932830250 Change is -0.000000027464758 Root 24 : 3.572699304530824 Change is -0.000000026325642 Root 25 : 3.578857265967661 Change is -0.000000004775990 Root 26 : 3.585778200662271 Change is -0.000000014611419 Root 27 : 3.588656753897244 Change is -0.000000023208436 Root 28 : 3.601588890072081 Change is -0.000000022954475 Root 29 : 3.602430971844978 Change is -0.000000014729368 Root 30 : 3.617531460613289 Change is -0.000000057246093 Root 31 : 3.626967784382614 Change is -0.000000030075707 Root 32 : 3.630328915371052 Change is -0.000000014637099 Root 33 : 3.641710486214251 Change is -0.000000027898052 Root 34 : 3.652025070237142 Change is -0.000000027794424 Root 35 : 3.657968583530299 Change is -0.000000035835993 Root 36 : 3.668674498579426 Change is -0.000000091196513 Root 37 : 3.669283129208821 Change is -0.000000074741042 Root 38 : 3.686809582753400 Change is -0.000000006354011 Root 39 : 3.690961170627339 Change is -0.000000053482524 Root 40 : 3.693068143053902 Change is -0.000000038897439 Root 41 : 3.705924840438865 Change is -0.000000750018357 Root 42 : 3.709690507977472 Change is -0.000000212907380 Root 43 : 3.716939862371068 Change is -0.000000053286823 Root 44 : 3.721707416367820 Change is -0.000000052576232 Root 45 : 3.735935717067421 Change is -0.000000208988599 Root 46 : 3.738522738452894 Change is -0.000000229783912 Root 47 : 3.766420461616886 Change is -0.000000861337802 Root 48 : 3.778853677278155 Change is -0.000000259824308 Root 49 : 3.783857544512314 Change is -0.000000262462280 Root 50 : 3.788925842627943 Change is -0.000000083265288 Root 51 : 3.805496206715916 Change is -0.000000210990413 Root 52 : 3.805710417935702 Change is -0.000001934002443 Root 53 : 3.812754644343011 Change is -0.000000901897104 Root 54 : 3.816729627650452 Change is -0.000001136087110 Root 55 : 3.819930721689641 Change is -0.000006216736018 Root 56 : 3.820038214743504 Change is -0.000002055940375 Root 57 : 3.828821987999828 Change is -0.000012749275364 Root 58 : 3.830775006570055 Change is -0.000048809810001 Root 59 : 3.834967889580780 Change is -0.000022608284702 Root 60 : 3.857573213534121 Change is -0.000166916433497 Iteration 6 Dimension 412 NMult 892 CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.004854089998164 Root 56 not converged, maximum delta is 0.002757921299558 Root 57 not converged, maximum delta is 0.001368544371362 Root 58 not converged, maximum delta is 0.003857595056250 Root 59 not converged, maximum delta is 0.001888131090807 Root 60 not converged, maximum delta is 0.005893530410328 Excitation Energies [eV] at current iteration: Root 1 : 2.044869745752223 Change is -0.000000000764097 Root 2 : 2.050653186426878 Change is -0.000000000712718 Root 3 : 2.257566438686254 Change is -0.000000001103401 Root 4 : 2.365956360707965 Change is -0.000000000329651 Root 5 : 2.422570711998705 Change is -0.000000000449195 Root 6 : 2.424028563516524 Change is -0.000000000862524 Root 7 : 2.458594480205732 Change is -0.000000003148852 Root 8 : 2.461984222110651 Change is -0.000000001518930 Root 9 : 2.697097891672268 Change is -0.000000001205818 Root 10 : 2.699484861200919 Change is -0.000000001382404 Root 11 : 2.892883817257903 Change is -0.000000011953579 Root 12 : 2.921816959215700 Change is -0.000000001371842 Root 13 : 2.997818921191211 Change is -0.000000015460408 Root 14 : 3.240077573308477 Change is -0.000000007159146 Root 15 : 3.240633929912972 Change is -0.000000006099931 Root 16 : 3.459688924525032 Change is -0.000000061203270 Root 17 : 3.470258957375402 Change is -0.000000001279571 Root 18 : 3.471632730255014 Change is -0.000000018155959 Root 19 : 3.480557620839775 Change is -0.000000001590443 Root 20 : 3.509577478115615 Change is -0.000000007869925 Root 21 : 3.515938411463853 Change is -0.000000031438162 Root 22 : 3.555103044046279 Change is -0.000000008368151 Root 23 : 3.570408924011214 Change is -0.000000008819036 Root 24 : 3.572699297522686 Change is -0.000000007008138 Root 25 : 3.578857263573620 Change is -0.000000002394041 Root 26 : 3.585778186852628 Change is -0.000000013809643 Root 27 : 3.588656739365463 Change is -0.000000014531781 Root 28 : 3.601588882962646 Change is -0.000000007109435 Root 29 : 3.602430966341848 Change is -0.000000005503131 Root 30 : 3.617531430700339 Change is -0.000000029912951 Root 31 : 3.626967757063765 Change is -0.000000027318850 Root 32 : 3.630328892931138 Change is -0.000000022439914 Root 33 : 3.641710422328764 Change is -0.000000063885487 Root 34 : 3.652025058399751 Change is -0.000000011837391 Root 35 : 3.657968571345325 Change is -0.000000012184974 Root 36 : 3.668674425135562 Change is -0.000000073443864 Root 37 : 3.669283106119342 Change is -0.000000023089479 Root 38 : 3.686809576516510 Change is -0.000000006236890 Root 39 : 3.690961136449809 Change is -0.000000034177530 Root 40 : 3.693068131777541 Change is -0.000000011276361 Root 41 : 3.705924439168036 Change is -0.000000401270829 Root 42 : 3.709690382584332 Change is -0.000000125393141 Root 43 : 3.716939833354056 Change is -0.000000029017012 Root 44 : 3.721707352701733 Change is -0.000000063666086 Root 45 : 3.735935598072062 Change is -0.000000118995360 Root 46 : 3.738522648242017 Change is -0.000000090210877 Root 47 : 3.766420229363687 Change is -0.000000232253199 Root 48 : 3.778853645284233 Change is -0.000000031993922 Root 49 : 3.783857395220196 Change is -0.000000149292117 Root 50 : 3.788925762155512 Change is -0.000000080472430 Root 51 : 3.805496028092103 Change is -0.000000178623813 Root 52 : 3.805709837816142 Change is -0.000000580119559 Root 53 : 3.812754062341135 Change is -0.000000582001877 Root 54 : 3.816729103394447 Change is -0.000000524256005 Root 55 : 3.819928177316931 Change is -0.000002544372710 Root 56 : 3.820036954260745 Change is -0.000001260482759 Root 57 : 3.828813954843800 Change is -0.000008033156027 Root 58 : 3.830753058652457 Change is -0.000021947917598 Root 59 : 3.834960242004984 Change is -0.000007647575796 Root 60 : 3.857483316670506 Change is -0.000089896863616 Iteration 7 Dimension 424 NMult 904 CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.003205273602776 Root 56 not converged, maximum delta is 0.001756111345152 Root 57 has converged. Root 58 not converged, maximum delta is 0.002414618298354 Root 59 not converged, maximum delta is 0.001178998967539 Root 60 not converged, maximum delta is 0.006776127325156 Excitation Energies [eV] at current iteration: Root 1 : 2.044869745295927 Change is -0.000000000456296 Root 2 : 2.050653185992461 Change is -0.000000000434417 Root 3 : 2.257566437117132 Change is -0.000000001569122 Root 4 : 2.365956360348539 Change is -0.000000000359426 Root 5 : 2.422570711323150 Change is -0.000000000675555 Root 6 : 2.424028561794247 Change is -0.000000001722277 Root 7 : 2.458594478708152 Change is -0.000000001497580 Root 8 : 2.461984220206109 Change is -0.000000001904542 Root 9 : 2.697097890852789 Change is -0.000000000819479 Root 10 : 2.699484860166697 Change is -0.000000001034222 Root 11 : 2.892883810400005 Change is -0.000000006857898 Root 12 : 2.921816956684666 Change is -0.000000002531034 Root 13 : 2.997818907363839 Change is -0.000000013827371 Root 14 : 3.240077563280829 Change is -0.000000010027649 Root 15 : 3.240633922696183 Change is -0.000000007216789 Root 16 : 3.459688804902447 Change is -0.000000119622586 Root 17 : 3.470258954279826 Change is -0.000000003095576 Root 18 : 3.471632708447519 Change is -0.000000021807495 Root 19 : 3.480557618633505 Change is -0.000000002206270 Root 20 : 3.509577461562484 Change is -0.000000016553132 Root 21 : 3.515938404500348 Change is -0.000000006963505 Root 22 : 3.555103041367976 Change is -0.000000002678304 Root 23 : 3.570408911225514 Change is -0.000000012785700 Root 24 : 3.572699286373163 Change is -0.000000011149523 Root 25 : 3.578857260867884 Change is -0.000000002705736 Root 26 : 3.585778171175491 Change is -0.000000015677137 Root 27 : 3.588656733326964 Change is -0.000000006038499 Root 28 : 3.601588869280425 Change is -0.000000013682220 Root 29 : 3.602430954130417 Change is -0.000000012211430 Root 30 : 3.617531381016662 Change is -0.000000049683676 Root 31 : 3.626967732365706 Change is -0.000000024698058 Root 32 : 3.630328865624102 Change is -0.000000027307036 Root 33 : 3.641710343102343 Change is -0.000000079226421 Root 34 : 3.652025052266415 Change is -0.000000006133336 Root 35 : 3.657968557335275 Change is -0.000000014010050 Root 36 : 3.668674379733591 Change is -0.000000045401971 Root 37 : 3.669283074006795 Change is -0.000000032112548 Root 38 : 3.686809572171017 Change is -0.000000004345493 Root 39 : 3.690961094859844 Change is -0.000000041589965 Root 40 : 3.693068120328880 Change is -0.000000011448661 Root 41 : 3.705923954513491 Change is -0.000000484654544 Root 42 : 3.709690332862631 Change is -0.000000049721701 Root 43 : 3.716939772806464 Change is -0.000000060547592 Root 44 : 3.721707259039933 Change is -0.000000093661800 Root 45 : 3.735935476884956 Change is -0.000000121187105 Root 46 : 3.738522603752218 Change is -0.000000044489799 Root 47 : 3.766420021995173 Change is -0.000000207368514 Root 48 : 3.778853618983411 Change is -0.000000026300822 Root 49 : 3.783857307199955 Change is -0.000000088020242 Root 50 : 3.788925703146568 Change is -0.000000059008944 Root 51 : 3.805495920551733 Change is -0.000000107540370 Root 52 : 3.805709652549665 Change is -0.000000185266477 Root 53 : 3.812753586581367 Change is -0.000000475759768 Root 54 : 3.816728750042236 Change is -0.000000353352211 Root 55 : 3.819926802120745 Change is -0.000001375196186 Root 56 : 3.820036207185850 Change is -0.000000747074895 Root 57 : 3.828808516877921 Change is -0.000005437965879 Root 58 : 3.830742079730376 Change is -0.000010978922082 Root 59 : 3.834957499347092 Change is -0.000002742657892 Root 60 : 3.857404477024509 Change is -0.000078839645997 Iteration 8 Dimension 434 NMult 914 CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.002230499348794 Root 56 not converged, maximum delta is 0.001321827990574 Root 57 has converged. Root 58 not converged, maximum delta is 0.001680251443455 Root 59 has converged. Root 60 not converged, maximum delta is 0.010391232317835 Excitation Energies [eV] at current iteration: Root 1 : 2.044869744640006 Change is -0.000000000655920 Root 2 : 2.050653185299803 Change is -0.000000000692659 Root 3 : 2.257566435714446 Change is -0.000000001402686 Root 4 : 2.365956360238196 Change is -0.000000000110343 Root 5 : 2.422570710721407 Change is -0.000000000601744 Root 6 : 2.424028560205007 Change is -0.000000001589240 Root 7 : 2.458594477551277 Change is -0.000000001156875 Root 8 : 2.461984219077710 Change is -0.000000001128399 Root 9 : 2.697097888212798 Change is -0.000000002639990 Root 10 : 2.699484856541191 Change is -0.000000003625506 Root 11 : 2.892883805513305 Change is -0.000000004886700 Root 12 : 2.921816954843163 Change is -0.000000001841503 Root 13 : 2.997818890846476 Change is -0.000000016517364 Root 14 : 3.240077558266906 Change is -0.000000005013922 Root 15 : 3.240633915592670 Change is -0.000000007103514 Root 16 : 3.459688768780561 Change is -0.000000036121886 Root 17 : 3.470258953739326 Change is -0.000000000540500 Root 18 : 3.471632701111749 Change is -0.000000007335771 Root 19 : 3.480557615765194 Change is -0.000000002868312 Root 20 : 3.509577446175677 Change is -0.000000015386807 Root 21 : 3.515938398751884 Change is -0.000000005748464 Root 22 : 3.555103038714576 Change is -0.000000002653399 Root 23 : 3.570408899475745 Change is -0.000000011749769 Root 24 : 3.572699281926780 Change is -0.000000004446383 Root 25 : 3.578857254354788 Change is -0.000000006513096 Root 26 : 3.585778160135788 Change is -0.000000011039703 Root 27 : 3.588656727054903 Change is -0.000000006272061 Root 28 : 3.601588857506067 Change is -0.000000011774358 Root 29 : 3.602430944050842 Change is -0.000000010079575 Root 30 : 3.617531317054869 Change is -0.000000063961793 Root 31 : 3.626967714679407 Change is -0.000000017686300 Root 32 : 3.630328852677552 Change is -0.000000012946550 Root 33 : 3.641710264735583 Change is -0.000000078366760 Root 34 : 3.652025043415954 Change is -0.000000008850462 Root 35 : 3.657968546527491 Change is -0.000000010807784 Root 36 : 3.668674370905271 Change is -0.000000008828320 Root 37 : 3.669283041873781 Change is -0.000000032133013 Root 38 : 3.686809568803333 Change is -0.000000003367684 Root 39 : 3.690961067742175 Change is -0.000000027117669 Root 40 : 3.693068107780888 Change is -0.000000012547991 Root 41 : 3.705923690704981 Change is -0.000000263808510 Root 42 : 3.709690312811014 Change is -0.000000020051617 Root 43 : 3.716939723982885 Change is -0.000000048823578 Root 44 : 3.721707055774701 Change is -0.000000203265232 Root 45 : 3.735935412944918 Change is -0.000000063940038 Root 46 : 3.738522534634382 Change is -0.000000069117835 Root 47 : 3.766419843551224 Change is -0.000000178443949 Root 48 : 3.778853584165221 Change is -0.000000034818190 Root 49 : 3.783857287723576 Change is -0.000000019476379 Root 50 : 3.788925662651733 Change is -0.000000040494835 Root 51 : 3.805495807107510 Change is -0.000000113444223 Root 52 : 3.805709578073575 Change is -0.000000074476091 Root 53 : 3.812753301359055 Change is -0.000000285222312 Root 54 : 3.816727962254993 Change is -0.000000787787242 Root 55 : 3.819924352983874 Change is -0.000002449136872 Root 56 : 3.820035964086842 Change is -0.000000243099008 Root 57 : 3.828806060674116 Change is -0.000002456203805 Root 58 : 3.830733564657230 Change is -0.000008515073145 Root 59 : 3.834955343809747 Change is -0.000002155537345 Root 60 : 3.857349387689638 Change is -0.000055089334870 Iteration 9 Dimension 442 NMult 922 CISAX: IP= 1 NPass= 1 NMax= 8. CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8. CISAX: IP= 1 NPass= 1 NMax= 8. CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.001026447199503 Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.009395494686659 Excitation Energies [eV] at current iteration: Root 1 : 2.044869744334856 Change is -0.000000000305151 Root 2 : 2.050653184914947 Change is -0.000000000384855 Root 3 : 2.257566435243108 Change is -0.000000000471337 Root 4 : 2.365956359931100 Change is -0.000000000307096 Root 5 : 2.422570709915210 Change is -0.000000000806197 Root 6 : 2.424028559220727 Change is -0.000000000984279 Root 7 : 2.458594476265930 Change is -0.000000001285347 Root 8 : 2.461984218277326 Change is -0.000000000800385 Root 9 : 2.697097887583450 Change is -0.000000000629349 Root 10 : 2.699484855305124 Change is -0.000000001236066 Root 11 : 2.892883799478795 Change is -0.000000006034510 Root 12 : 2.921816953575756 Change is -0.000000001267407 Root 13 : 2.997818881847524 Change is -0.000000008998952 Root 14 : 3.240077555079683 Change is -0.000000003187224 Root 15 : 3.240633912306799 Change is -0.000000003285870 Root 16 : 3.459688730537089 Change is -0.000000038243472 Root 17 : 3.470258952608146 Change is -0.000000001131179 Root 18 : 3.471632696244537 Change is -0.000000004867212 Root 19 : 3.480557611440223 Change is -0.000000004324971 Root 20 : 3.509577443907514 Change is -0.000000002268162 Root 21 : 3.515938395551778 Change is -0.000000003200106 Root 22 : 3.555103035081007 Change is -0.000000003633569 Root 23 : 3.570408895172946 Change is -0.000000004302799 Root 24 : 3.572699274868546 Change is -0.000000007058234 Root 25 : 3.578857242257440 Change is -0.000000012097347 Root 26 : 3.585778156229125 Change is -0.000000003906663 Root 27 : 3.588656721283447 Change is -0.000000005771456 Root 28 : 3.601588842741428 Change is -0.000000014764640 Root 29 : 3.602430939734385 Change is -0.000000004316458 Root 30 : 3.617531278875904 Change is -0.000000038178965 Root 31 : 3.626967707486852 Change is -0.000000007192555 Root 32 : 3.630328840462592 Change is -0.000000012214960 Root 33 : 3.641710206555591 Change is -0.000000058179992 Root 34 : 3.652025034628769 Change is -0.000000008787184 Root 35 : 3.657968532283275 Change is -0.000000014244216 Root 36 : 3.668674353560722 Change is -0.000000017344548 Root 37 : 3.669283032395645 Change is -0.000000009478136 Root 38 : 3.686809562133148 Change is -0.000000006670185 Root 39 : 3.690961048396724 Change is -0.000000019345451 Root 40 : 3.693068099563925 Change is -0.000000008216963 Root 41 : 3.705923511645693 Change is -0.000000179059288 Root 42 : 3.709690299649232 Change is -0.000000013161781 Root 43 : 3.716939663456186 Change is -0.000000060526699 Root 44 : 3.721706949598437 Change is -0.000000106176264 Root 45 : 3.735935383372891 Change is -0.000000029572028 Root 46 : 3.738522484352581 Change is -0.000000050281802 Root 47 : 3.766419609848040 Change is -0.000000233703184 Root 48 : 3.778853572865046 Change is -0.000000011300175 Root 49 : 3.783857259382812 Change is -0.000000028340764 Root 50 : 3.788925608268435 Change is -0.000000054383299 Root 51 : 3.805495660005376 Change is -0.000000147102134 Root 52 : 3.805709560451619 Change is -0.000000017621955 Root 53 : 3.812753025999452 Change is -0.000000275359603 Root 54 : 3.816727018725321 Change is -0.000000943529672 Root 55 : 3.819923809147031 Change is -0.000000543836842 Root 56 : 3.820035100687865 Change is -0.000000863398976 Root 57 : 3.828803245058007 Change is -0.000002815616110 Root 58 : 3.830729443940962 Change is -0.000004120716268 Root 59 : 3.834955008420407 Change is -0.000000335389340 Root 60 : 3.857293819156956 Change is -0.000055568532682 Iteration 10 Dimension 446 NMult 926 CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.001710791240675 Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.010765519423819 Excitation Energies [eV] at current iteration: Root 1 : 2.044869744011497 Change is -0.000000000323359 Root 2 : 2.050653184801892 Change is -0.000000000113056 Root 3 : 2.257566435184910 Change is -0.000000000058198 Root 4 : 2.365956359829611 Change is -0.000000000101490 Root 5 : 2.422570709045186 Change is -0.000000000870023 Root 6 : 2.424028558188886 Change is -0.000000001031841 Root 7 : 2.458594474850267 Change is -0.000000001415663 Root 8 : 2.461984215358209 Change is -0.000000002919116 Root 9 : 2.697097887213716 Change is -0.000000000369734 Root 10 : 2.699484852983626 Change is -0.000000002321498 Root 11 : 2.892883798473536 Change is -0.000000001005259 Root 12 : 2.921816952757687 Change is -0.000000000818070 Root 13 : 2.997818880133956 Change is -0.000000001713567 Root 14 : 3.240077548096710 Change is -0.000000006982972 Root 15 : 3.240633904904373 Change is -0.000000007402427 Root 16 : 3.459688728070191 Change is -0.000000002466899 Root 17 : 3.470258951043805 Change is -0.000000001564341 Root 18 : 3.471632695115417 Change is -0.000000001129120 Root 19 : 3.480557609164959 Change is -0.000000002275263 Root 20 : 3.509577443655716 Change is -0.000000000251799 Root 21 : 3.515938385339885 Change is -0.000000010211893 Root 22 : 3.555103034532068 Change is -0.000000000548939 Root 23 : 3.570408884443212 Change is -0.000000010729734 Root 24 : 3.572699272036009 Change is -0.000000002832537 Root 25 : 3.578857240141506 Change is -0.000000002115934 Root 26 : 3.585778145987992 Change is -0.000000010241133 Root 27 : 3.588656718930170 Change is -0.000000002353277 Root 28 : 3.601588836797228 Change is -0.000000005944199 Root 29 : 3.602430926865200 Change is -0.000000012869185 Root 30 : 3.617531273286877 Change is -0.000000005589027 Root 31 : 3.626967684009834 Change is -0.000000023477018 Root 32 : 3.630328836062102 Change is -0.000000004400490 Root 33 : 3.641710201815068 Change is -0.000000004740523 Root 34 : 3.652025029048431 Change is -0.000000005580339 Root 35 : 3.657968528676165 Change is -0.000000003607111 Root 36 : 3.668674267367829 Change is -0.000000086192893 Root 37 : 3.669283018575320 Change is -0.000000013820326 Root 38 : 3.686809558060873 Change is -0.000000004072275 Root 39 : 3.690961045881249 Change is -0.000000002515475 Root 40 : 3.693068089253330 Change is -0.000000010310595 Root 41 : 3.705923490329789 Change is -0.000000021315904 Root 42 : 3.709690220268741 Change is -0.000000079380491 Root 43 : 3.716939645061808 Change is -0.000000018394378 Root 44 : 3.721706932729807 Change is -0.000000016868630 Root 45 : 3.735935313419775 Change is -0.000000069953116 Root 46 : 3.738522470354503 Change is -0.000000013998078 Root 47 : 3.766419577572989 Change is -0.000000032275051 Root 48 : 3.778853567561894 Change is -0.000000005303152 Root 49 : 3.783857147911778 Change is -0.000000111471034 Root 50 : 3.788925572425759 Change is -0.000000035842675 Root 51 : 3.805495240699915 Change is -0.000000419305461 Root 52 : 3.805709555104900 Change is -0.000000005346718 Root 53 : 3.812751848639358 Change is -0.000001177360094 Root 54 : 3.816726973458012 Change is -0.000000045267309 Root 55 : 3.819923804240211 Change is -0.000000004906820 Root 56 : 3.820035092566579 Change is -0.000000008121286 Root 57 : 3.828787986034525 Change is -0.000015259023481 Root 58 : 3.830728866351461 Change is -0.000000577589501 Root 59 : 3.834954986081116 Change is -0.000000022339291 Root 60 : 3.857159223898047 Change is -0.000134595258909 Iteration 11 Dimension 450 NMult 930 CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.009386713904491 Excitation Energies [eV] at current iteration: Root 1 : 2.044869743709836 Change is -0.000000000301661 Root 2 : 2.050653184746756 Change is -0.000000000055136 Root 3 : 2.257566435085670 Change is -0.000000000099240 Root 4 : 2.365956359748037 Change is -0.000000000081574 Root 5 : 2.422570708642278 Change is -0.000000000402908 Root 6 : 2.424028556754759 Change is -0.000000001434127 Root 7 : 2.458594474562904 Change is -0.000000000287363 Root 8 : 2.461984213957432 Change is -0.000000001400777 Root 9 : 2.697097886841603 Change is -0.000000000372113 Root 10 : 2.699484851052261 Change is -0.000000001931365 Root 11 : 2.892883797113119 Change is -0.000000001360417 Root 12 : 2.921816950425288 Change is -0.000000002332399 Root 13 : 2.997818879356431 Change is -0.000000000777526 Root 14 : 3.240077546872519 Change is -0.000000001224191 Root 15 : 3.240633896866350 Change is -0.000000008038023 Root 16 : 3.459688712741634 Change is -0.000000015328556 Root 17 : 3.470258950527927 Change is -0.000000000515878 Root 18 : 3.471632694666694 Change is -0.000000000448723 Root 19 : 3.480557607749276 Change is -0.000000001415683 Root 20 : 3.509577442635373 Change is -0.000000001020342 Root 21 : 3.515938355583639 Change is -0.000000029756246 Root 22 : 3.555103032668435 Change is -0.000000001863633 Root 23 : 3.570408868401612 Change is -0.000000016041600 Root 24 : 3.572699267864208 Change is -0.000000004171801 Root 25 : 3.578857237906696 Change is -0.000000002234810 Root 26 : 3.585778142356695 Change is -0.000000003631297 Root 27 : 3.588656717798568 Change is -0.000000001131602 Root 28 : 3.601588829647524 Change is -0.000000007149705 Root 29 : 3.602430909873868 Change is -0.000000016991332 Root 30 : 3.617531260964721 Change is -0.000000012322156 Root 31 : 3.626967672543004 Change is -0.000000011466830 Root 32 : 3.630328830882366 Change is -0.000000005179736 Root 33 : 3.641710198889163 Change is -0.000000002925905 Root 34 : 3.652025002357935 Change is -0.000000026690496 Root 35 : 3.657968524122463 Change is -0.000000004553702 Root 36 : 3.668674209545275 Change is -0.000000057822555 Root 37 : 3.669282999324272 Change is -0.000000019251048 Root 38 : 3.686809548490900 Change is -0.000000009569972 Root 39 : 3.690961040584540 Change is -0.000000005296709 Root 40 : 3.693068081985838 Change is -0.000000007267492 Root 41 : 3.705923456576926 Change is -0.000000033752863 Root 42 : 3.709690162526205 Change is -0.000000057742536 Root 43 : 3.716939624916228 Change is -0.000000020145580 Root 44 : 3.721706930013669 Change is -0.000000002716138 Root 45 : 3.735935248569378 Change is -0.000000064850396 Root 46 : 3.738522462723965 Change is -0.000000007630538 Root 47 : 3.766419528340278 Change is -0.000000049232711 Root 48 : 3.778853564873724 Change is -0.000000002688170 Root 49 : 3.783857106525053 Change is -0.000000041386724 Root 50 : 3.788925550800506 Change is -0.000000021625253 Root 51 : 3.805495110557699 Change is -0.000000130142216 Root 52 : 3.805709554224253 Change is -0.000000000880647 Root 53 : 3.812751360440125 Change is -0.000000488199233 Root 54 : 3.816726966813037 Change is -0.000000006644975 Root 55 : 3.819923803273378 Change is -0.000000000966834 Root 56 : 3.820035088089790 Change is -0.000000004476789 Root 57 : 3.828783865349714 Change is -0.000004120684812 Root 58 : 3.830728141455956 Change is -0.000000724895506 Root 59 : 3.834954969730520 Change is -0.000000016350596 Root 60 : 3.857092231706961 Change is -0.000066992191087 Iteration 12 Dimension 452 NMult 932 CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.002288558290890 Excitation Energies [eV] at current iteration: Root 1 : 2.044869743442066 Change is -0.000000000267770 Root 2 : 2.050653184639426 Change is -0.000000000107330 Root 3 : 2.257566435019570 Change is -0.000000000066101 Root 4 : 2.365956359625261 Change is -0.000000000122776 Root 5 : 2.422570708426792 Change is -0.000000000215486 Root 6 : 2.424028555502591 Change is -0.000000001252168 Root 7 : 2.458594474417746 Change is -0.000000000145159 Root 8 : 2.461984212486157 Change is -0.000000001471275 Root 9 : 2.697097886768941 Change is -0.000000000072662 Root 10 : 2.699484850598477 Change is -0.000000000453784 Root 11 : 2.892883795650456 Change is -0.000000001462663 Root 12 : 2.921816949997808 Change is -0.000000000427480 Root 13 : 2.997818878592440 Change is -0.000000000763991 Root 14 : 3.240077546747896 Change is -0.000000000124624 Root 15 : 3.240633893681515 Change is -0.000000003184834 Root 16 : 3.459688711912254 Change is -0.000000000829381 Root 17 : 3.470258950357883 Change is -0.000000000170044 Root 18 : 3.471632694356184 Change is -0.000000000310509 Root 19 : 3.480557607502039 Change is -0.000000000247237 Root 20 : 3.509577440308155 Change is -0.000000002327219 Root 21 : 3.515938353896952 Change is -0.000000001686686 Root 22 : 3.555103032271581 Change is -0.000000000396854 Root 23 : 3.570408864964544 Change is -0.000000003437067 Root 24 : 3.572699263575915 Change is -0.000000004288293 Root 25 : 3.578857237359979 Change is -0.000000000546718 Root 26 : 3.585778141613473 Change is -0.000000000743222 Root 27 : 3.588656714927916 Change is -0.000000002870651 Root 28 : 3.601588827924156 Change is -0.000000001723368 Root 29 : 3.602430905986413 Change is -0.000000003887455 Root 30 : 3.617531258567866 Change is -0.000000002396855 Root 31 : 3.626967671026051 Change is -0.000000001516953 Root 32 : 3.630328827123379 Change is -0.000000003758987 Root 33 : 3.641710191368323 Change is -0.000000007520840 Root 34 : 3.652025001581093 Change is -0.000000000776842 Root 35 : 3.657968520600363 Change is -0.000000003522100 Root 36 : 3.668674198475997 Change is -0.000000011069278 Root 37 : 3.669282985228350 Change is -0.000000014095922 Root 38 : 3.686809547310153 Change is -0.000000001180747 Root 39 : 3.690961036498845 Change is -0.000000004085695 Root 40 : 3.693068076431371 Change is -0.000000005554467 Root 41 : 3.705923415649172 Change is -0.000000040927754 Root 42 : 3.709690147762174 Change is -0.000000014764031 Root 43 : 3.716939616472603 Change is -0.000000008443625 Root 44 : 3.721706924991841 Change is -0.000000005021829 Root 45 : 3.735935236690289 Change is -0.000000011879089 Root 46 : 3.738522441853899 Change is -0.000000020870066 Root 47 : 3.766419487937930 Change is -0.000000040402348 Root 48 : 3.778853563242426 Change is -0.000000001631298 Root 49 : 3.783857099880051 Change is -0.000000006645003 Root 50 : 3.788925549439470 Change is -0.000000001361036 Root 51 : 3.805495107104916 Change is -0.000000003452783 Root 52 : 3.805709553010750 Change is -0.000000001213503 Root 53 : 3.812751337377158 Change is -0.000000023062967 Root 54 : 3.816726922305110 Change is -0.000000044507927 Root 55 : 3.819923797872136 Change is -0.000000005401242 Root 56 : 3.820035086761655 Change is -0.000000001328135 Root 57 : 3.828783791434842 Change is -0.000000073914872 Root 58 : 3.830727792538941 Change is -0.000000348917015 Root 59 : 3.834954966407696 Change is -0.000000003322824 Root 60 : 3.857080525086225 Change is -0.000011706620736 Iteration 13 Dimension 454 NMult 934 CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.044869743362062 Change is -0.000000000080004 Root 2 : 2.050653184537827 Change is -0.000000000101598 Root 3 : 2.257566434980774 Change is -0.000000000038796 Root 4 : 2.365956359601061 Change is -0.000000000024200 Root 5 : 2.422570708240058 Change is -0.000000000186734 Root 6 : 2.424028555132133 Change is -0.000000000370458 Root 7 : 2.458594474062060 Change is -0.000000000355686 Root 8 : 2.461984212318237 Change is -0.000000000167919 Root 9 : 2.697097886007484 Change is -0.000000000761457 Root 10 : 2.699484849716919 Change is -0.000000000881558 Root 11 : 2.892883795229783 Change is -0.000000000420673 Root 12 : 2.921816949603360 Change is -0.000000000394448 Root 13 : 2.997818878078386 Change is -0.000000000514054 Root 14 : 3.240077545340428 Change is -0.000000001407468 Root 15 : 3.240633893258044 Change is -0.000000000423471 Root 16 : 3.459688709263980 Change is -0.000000002648273 Root 17 : 3.470258950160335 Change is -0.000000000197549 Root 18 : 3.471632693697918 Change is -0.000000000658266 Root 19 : 3.480557606888163 Change is -0.000000000613875 Root 20 : 3.509577434636734 Change is -0.000000005671420 Root 21 : 3.515938350207402 Change is -0.000000003689551 Root 22 : 3.555103031722559 Change is -0.000000000549022 Root 23 : 3.570408859301144 Change is -0.000000005663401 Root 24 : 3.572699261021270 Change is -0.000000002554645 Root 25 : 3.578857235698391 Change is -0.000000001661587 Root 26 : 3.585778140420776 Change is -0.000000001192697 Root 27 : 3.588656713484065 Change is -0.000000001443850 Root 28 : 3.601588825974273 Change is -0.000000001949883 Root 29 : 3.602430899494898 Change is -0.000000006491515 Root 30 : 3.617531256088069 Change is -0.000000002479797 Root 31 : 3.626967657342112 Change is -0.000000013683939 Root 32 : 3.630328824841633 Change is -0.000000002281746 Root 33 : 3.641710187274268 Change is -0.000000004094055 Root 34 : 3.652024998867273 Change is -0.000000002713820 Root 35 : 3.657968514003602 Change is -0.000000006596760 Root 36 : 3.668674187752977 Change is -0.000000010723020 Root 37 : 3.669282969221718 Change is -0.000000016006632 Root 38 : 3.686809546024381 Change is -0.000000001285773 Root 39 : 3.690961030503319 Change is -0.000000005995527 Root 40 : 3.693068074964191 Change is -0.000000001467180 Root 41 : 3.705923399337417 Change is -0.000000016311756 Root 42 : 3.709690145531950 Change is -0.000000002230224 Root 43 : 3.716939611678583 Change is -0.000000004794020 Root 44 : 3.721706921394377 Change is -0.000000003597463 Root 45 : 3.735935229477129 Change is -0.000000007213160 Root 46 : 3.738522417535640 Change is -0.000000024318258 Root 47 : 3.766419479401268 Change is -0.000000008536663 Root 48 : 3.778853561089287 Change is -0.000000002153139 Root 49 : 3.783857098233530 Change is -0.000000001646520 Root 50 : 3.788925546573126 Change is -0.000000002866344 Root 51 : 3.805495094183534 Change is -0.000000012921381 Root 52 : 3.805709552712296 Change is -0.000000000298455 Root 53 : 3.812751330953136 Change is -0.000000006424022 Root 54 : 3.816726815581708 Change is -0.000000106723403 Root 55 : 3.819923793214322 Change is -0.000000004657814 Root 56 : 3.820035086397569 Change is -0.000000000364086 Root 57 : 3.828783760634349 Change is -0.000000030800493 Root 58 : 3.830727681294820 Change is -0.000000111244121 Root 59 : 3.834954932461658 Change is -0.000000033946038 Root 60 : 3.857078446983856 Change is -0.000002078102369 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0921 0.0679 0.2001 0.0027 2 0.1740 0.0951 -0.1127 0.0026 3 0.3201 -0.6141 0.0697 0.0268 4 -0.0022 -0.0016 -0.0037 0.0000 5 0.0309 0.0026 -0.0175 0.0001 6 0.0210 0.0164 0.0396 0.0001 7 0.0592 0.0333 -0.0423 0.0004 8 0.0274 0.0188 0.0587 0.0003 9 0.5971 0.2850 -0.1806 0.0311 10 -0.1333 -0.1429 -0.6603 0.0314 11 0.4995 -0.9425 0.0964 0.0813 12 -0.0062 -0.0050 -0.0119 0.0000 13 -0.1136 0.2321 -0.0359 0.0050 14 0.6027 0.2556 -1.3135 0.1710 15 -1.1182 -0.6933 -0.6491 0.1709 16 -0.5634 0.9438 -0.0458 0.1026 17 -0.0613 -0.0307 -0.0591 0.0007 18 -0.0805 0.2601 -0.0873 0.0070 19 -0.0268 -0.0060 -0.0290 0.0001 20 -0.0004 -0.0159 0.0053 0.0000 21 0.0108 0.0011 0.0188 0.0000 22 -0.0130 -0.0080 -0.0139 0.0000 23 -0.1242 -0.1104 -0.3391 0.0125 24 -0.3173 -0.1036 0.1536 0.0118 25 0.0200 0.0101 0.0144 0.0001 26 -0.0757 -0.0756 -0.1959 0.0044 27 -0.2690 -0.0325 0.1230 0.0078 28 0.0743 0.0208 -0.0825 0.0011 29 0.0736 0.0424 0.0684 0.0010 30 0.4972 -0.9889 0.1181 0.1098 31 0.0499 0.0678 0.1071 0.0016 32 0.3034 -0.3502 -0.0418 0.0193 33 0.1129 -0.2024 0.0141 0.0048 34 -0.0409 -0.0368 -0.0742 0.0008 35 -0.0486 0.0288 0.0065 0.0003 36 -0.0779 -0.0486 -0.0633 0.0011 37 -0.0444 -0.0253 0.0921 0.0010 38 -0.0125 -0.0033 -0.0250 0.0001 39 0.0567 -0.1542 0.0163 0.0025 40 -0.0365 -0.0081 -0.0396 0.0003 41 -0.2615 0.5458 0.0409 0.0334 42 -0.4699 -0.2905 -0.8929 0.1002 43 -0.8277 -0.2222 0.4972 0.0894 44 0.0536 -0.5321 0.1762 0.0289 45 0.1279 0.0770 0.3064 0.0106 46 -0.3312 -0.2168 0.2220 0.0189 47 0.0116 -0.1264 0.0534 0.0017 48 0.0009 -0.0041 0.0052 0.0000 49 0.0094 0.0061 0.0258 0.0001 50 -0.0078 -0.0041 -0.0183 0.0000 51 0.0549 0.0450 0.0881 0.0012 52 -0.0721 -0.0246 0.0562 0.0008 53 0.0358 0.0270 0.0641 0.0006 54 0.1489 -0.1513 -0.0101 0.0042 55 -0.1320 0.3565 -0.0780 0.0141 56 -0.0564 0.1695 -0.0339 0.0031 57 -0.0343 -0.0800 -0.1059 0.0018 58 0.2117 -0.1351 -0.0543 0.0062 59 -0.2728 0.5784 -0.0829 0.0391 60 -0.0280 0.0111 -0.0101 0.0001 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0049 -0.0036 -0.0107 0.0013 2 -0.0092 -0.0050 0.0060 0.0013 3 -0.0364 0.0691 -0.0076 0.0495 4 0.0003 0.0002 0.0003 0.0000 5 0.0004 0.0014 -0.0007 0.0000 6 -0.0001 -0.0002 -0.0002 0.0000 7 -0.0030 -0.0017 0.0022 0.0001 8 -0.0010 -0.0006 -0.0021 0.0000 9 -0.0788 -0.0381 0.0240 0.0554 10 0.0177 0.0188 0.0873 0.0557 11 -0.0504 0.0950 -0.0096 0.0731 12 0.0006 0.0005 0.0013 0.0000 13 0.0094 -0.0199 0.0034 0.0030 14 -0.0708 -0.0299 0.1538 0.1656 15 0.1309 0.0812 0.0758 0.1651 16 0.0587 -0.0978 0.0044 0.0683 17 0.0070 0.0035 0.0068 0.0006 18 0.0079 -0.0274 0.0098 0.0047 19 0.0032 0.0009 0.0036 0.0001 20 -0.0057 -0.0012 0.0029 0.0002 21 0.0013 0.0017 0.0036 0.0001 22 0.0006 0.0003 0.0004 0.0000 23 0.0086 0.0085 0.0249 0.0039 24 0.0261 0.0061 -0.0122 0.0044 25 -0.0016 -0.0007 -0.0013 0.0000 26 0.0030 0.0047 0.0092 0.0006 27 0.0182 -0.0037 -0.0064 0.0020 28 -0.0095 -0.0022 0.0104 0.0010 29 -0.0093 -0.0053 -0.0088 0.0010 30 -0.0602 0.1256 -0.0171 0.0987 31 -0.0132 -0.0133 -0.0250 0.0049 32 -0.0486 0.0390 0.0139 0.0204 33 -0.0131 0.0229 -0.0015 0.0035 34 0.0116 0.0092 0.0216 0.0034 35 0.0171 0.0017 -0.0083 0.0018 36 0.0084 0.0057 0.0081 0.0008 37 0.0036 0.0029 -0.0102 0.0006 38 0.0043 0.0025 0.0056 0.0003 39 -0.0149 0.0095 0.0079 0.0018 40 -0.0030 -0.0040 -0.0062 0.0003 41 0.0190 -0.0481 -0.0045 0.0132 42 0.0555 0.0374 0.1081 0.0791 43 0.1034 0.0212 -0.0596 0.0717 44 -0.0129 0.0783 -0.0237 0.0334 45 -0.0135 -0.0063 -0.0318 0.0060 46 0.0356 0.0255 -0.0250 0.0124 47 0.0018 0.0100 -0.0058 0.0007 48 -0.0078 -0.0041 0.0047 0.0005 49 0.0019 0.0013 0.0031 0.0001 50 -0.0007 -0.0006 -0.0013 0.0000 51 0.0025 0.0007 0.0036 0.0001 52 -0.0092 -0.0053 0.0078 0.0008 53 -0.0139 -0.0109 -0.0267 0.0049 54 -0.0348 0.0238 0.0071 0.0087 55 0.0190 -0.0621 0.0192 0.0218 56 0.0039 -0.0322 0.0038 0.0051 57 0.0087 0.0154 0.0229 0.0040 58 -0.0364 0.0210 0.0098 0.0088 59 0.0460 -0.0937 0.0123 0.0523 60 0.0040 -0.0025 0.0006 0.0001 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 -1.1006 -0.5451 0.6927 2 0.5559 0.4150 1.2091 3 -0.0496 -0.0338 -0.0719 4 0.0173 -0.0341 0.0017 5 -0.0237 -0.0153 -0.0426 6 0.0582 0.0256 -0.0402 7 0.2128 0.1608 0.4444 8 -0.3875 -0.1725 0.2486 9 0.0155 -0.0209 0.0278 10 0.0052 0.0585 -0.0165 11 -0.0548 -0.0379 -0.0830 12 -0.5034 0.9407 -0.0945 13 0.0185 0.0130 0.0302 14 -0.2264 -0.0849 -0.1133 15 -0.1744 0.0500 0.2322 16 0.0606 0.0380 0.0650 17 -0.1042 0.0139 0.0957 18 -0.0801 -0.0430 -0.0769 19 0.0128 -0.1072 0.0450 20 0.0280 0.0152 0.0610 21 0.0483 0.0483 -0.0374 22 -0.0307 0.0692 -0.0120 23 0.4006 0.2466 -0.2258 24 -0.1862 -0.1229 -0.4637 25 -0.1653 0.1958 0.0518 26 0.1254 0.0459 -0.0651 27 -0.0859 -0.0656 -0.2009 28 -0.1733 -0.1124 -0.1896 29 0.1250 0.0852 -0.2005 30 -0.0564 -0.0376 -0.0800 31 0.0792 -0.0075 -0.0302 32 -0.0262 -0.0200 -0.0195 33 -0.0126 -0.0081 -0.0088 34 -0.5490 -0.2559 0.3691 35 0.3300 0.2428 0.6320 36 0.0939 0.0367 -0.1713 37 -0.1275 -0.0785 -0.0965 38 0.0112 0.1322 -0.0900 39 0.0969 0.0756 0.1248 40 -0.1124 -0.0180 0.0788 41 -0.0040 -0.0022 0.0662 42 0.2949 0.2214 -0.2329 43 -0.1451 -0.0880 -0.2979 44 -0.0984 -0.0608 -0.1289 45 0.2227 0.0772 -0.1283 46 0.0768 0.0711 0.2000 47 0.0068 0.0047 0.0069 48 0.0680 0.0438 0.1359 49 0.0522 0.1300 -0.0692 50 -0.1249 0.0706 0.0337 51 0.2001 0.1218 -0.1786 52 0.1386 0.0919 0.2191 53 -0.0876 -0.0975 0.0852 54 0.0189 0.0017 0.0211 55 0.0746 -0.0252 0.0339 56 -0.0997 0.0863 0.0629 57 -0.2800 -0.1291 0.1771 58 -0.1772 -0.1323 -0.3441 59 -0.0027 -0.0039 -0.0184 60 0.1942 0.0849 -0.1076 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0054 0.0020 -0.0074 -0.0702 2 -0.0051 -0.0021 0.0072 0.0289 3 0.0018 -0.0023 0.0005 0.0294 4 0.0000 0.0000 0.0000 -0.0024 5 0.0000 0.0000 0.0000 0.0004 6 0.0000 0.0000 0.0000 0.0007 7 -0.0006 -0.0003 0.0010 0.1320 8 0.0004 0.0001 -0.0005 -0.1168 9 -0.0012 0.0008 0.0007 0.5852 10 0.0001 0.0011 -0.0014 -0.5986 11 0.0028 -0.0036 0.0008 -0.0955 12 -0.0003 0.0005 -0.0001 0.1039 13 0.0002 -0.0003 0.0001 0.0414 14 0.0160 0.0025 -0.0174 2.2495 15 -0.0228 0.0041 0.0176 -2.2915 16 0.0036 -0.0037 0.0003 0.2472 17 -0.0007 0.0000 0.0007 -0.0481 18 -0.0006 0.0012 -0.0008 -0.3879 19 0.0000 -0.0001 0.0002 0.2000 20 -0.0002 0.0000 0.0002 -0.0032 21 0.0001 0.0001 -0.0001 0.0130 22 0.0000 0.0000 0.0000 -0.0012 23 0.0035 0.0021 -0.0056 -0.0984 24 -0.0049 -0.0007 0.0056 0.0622 25 0.0003 -0.0001 -0.0001 0.0969 26 0.0004 0.0002 -0.0006 -0.0068 27 -0.0016 0.0002 0.0013 -0.0529 28 0.0016 0.0003 -0.0020 -0.1256 29 -0.0012 -0.0005 0.0018 0.2387 30 0.0034 -0.0047 0.0014 0.0638 31 -0.0010 0.0001 0.0008 -0.3375 32 0.0013 -0.0008 -0.0003 0.3925 33 0.0002 -0.0002 0.0000 -0.0123 34 -0.0064 -0.0024 0.0080 -1.3199 35 0.0056 0.0004 -0.0052 1.4362 36 0.0008 0.0002 -0.0014 -0.6766 37 -0.0005 -0.0002 0.0010 0.5197 38 0.0000 0.0003 -0.0005 -0.2271 39 -0.0014 0.0007 0.0010 0.4415 40 0.0003 0.0001 -0.0005 -0.1459 41 -0.0001 0.0001 -0.0003 -0.4610 42 0.0164 0.0083 -0.0252 -0.8945 43 -0.0150 -0.0019 0.0177 1.5290 44 0.0013 -0.0048 0.0031 -0.7447 45 -0.0030 -0.0005 0.0041 1.0162 46 0.0027 0.0018 -0.0050 -0.7738 47 0.0000 0.0000 0.0000 0.0331 48 -0.0005 -0.0002 0.0006 -0.1143 49 0.0001 0.0002 -0.0002 0.0873 50 0.0001 0.0000 0.0000 -0.0101 51 0.0005 0.0001 -0.0006 -0.0673 52 -0.0013 -0.0005 0.0017 -0.1018 53 0.0012 0.0011 -0.0023 0.0094 54 -0.0007 0.0000 0.0001 -0.7819 55 0.0014 0.0016 0.0007 6.1023 56 -0.0004 -0.0028 0.0002 -4.9168 57 -0.0024 -0.0020 0.0041 -0.6274 58 0.0065 -0.0028 -0.0034 0.4917 59 -0.0001 0.0004 -0.0002 0.0191 60 0.0008 -0.0002 -0.0001 0.8343 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.1014 -0.0370 0.1386 -0.0511 2 0.0967 0.0395 -0.1362 0.0076 3 -0.0159 0.0208 -0.0050 0.0232 4 0.0000 0.0001 0.0000 -0.0023 5 -0.0007 0.0000 0.0007 0.0057 6 0.0012 0.0004 -0.0016 -0.0115 7 0.0126 0.0053 -0.0188 0.2046 8 -0.0106 -0.0032 0.0146 -0.1706 9 0.0092 -0.0060 -0.0050 0.4132 10 -0.0007 -0.0084 0.0109 -0.4376 11 -0.0274 0.0357 -0.0080 -0.0772 12 0.0031 -0.0047 0.0011 0.1051 13 -0.0021 0.0030 -0.0011 0.0414 14 -0.1365 -0.0217 0.1489 2.1946 15 0.1950 -0.0347 -0.1507 -2.2537 16 -0.0342 0.0358 -0.0030 0.3085 17 0.0064 -0.0004 -0.0057 -0.0695 18 0.0064 -0.0112 0.0067 -0.4631 19 -0.0003 0.0006 -0.0013 0.2364 20 0.0000 -0.0002 0.0003 -0.0168 21 0.0005 0.0001 -0.0007 0.0306 22 0.0004 -0.0006 0.0002 -0.0022 23 -0.0498 -0.0272 0.0766 0.0966 24 0.0591 0.0127 -0.0712 -0.1399 25 -0.0033 0.0020 0.0007 0.1401 26 -0.0095 -0.0035 0.0128 0.0486 27 0.0231 0.0021 -0.0247 -0.1210 28 -0.0129 -0.0023 0.0156 -0.0990 29 0.0092 0.0036 -0.0137 0.2148 30 -0.0280 0.0372 -0.0094 0.0612 31 0.0040 -0.0005 -0.0032 -0.0493 32 -0.0080 0.0070 0.0008 0.0293 33 -0.0014 0.0016 -0.0001 -0.0218 34 0.0224 0.0094 -0.0274 -1.0530 35 -0.0160 0.0070 0.0041 1.1632 36 -0.0073 -0.0018 0.0108 -0.4094 37 0.0057 0.0020 -0.0089 0.2901 38 -0.0001 -0.0004 0.0022 -0.3931 39 0.0055 -0.0117 0.0020 0.9732 40 0.0041 0.0001 -0.0031 -0.2664 41 0.0010 -0.0012 0.0027 -0.5976 42 -0.1386 -0.0643 0.2080 -1.1948 43 0.1201 0.0196 -0.1481 1.9988 44 -0.0053 0.0324 -0.0227 -1.0386 45 0.0285 0.0059 -0.0393 1.1546 46 -0.0254 -0.0154 0.0444 -0.8353 47 0.0001 -0.0006 0.0004 0.0351 48 0.0001 -0.0002 0.0007 -0.1381 49 0.0005 0.0008 -0.0018 0.1190 50 0.0010 -0.0003 -0.0006 -0.0144 51 0.0110 0.0055 -0.0157 -0.1710 52 -0.0100 -0.0023 0.0123 -0.0116 53 -0.0031 -0.0026 0.0055 0.0751 54 0.0028 -0.0003 -0.0002 -0.5507 55 -0.0098 -0.0090 -0.0026 5.0606 56 0.0056 0.0146 -0.0021 -4.2688 57 0.0096 0.0103 -0.0188 -0.2772 58 -0.0375 0.0179 0.0187 0.2284 59 0.0007 -0.0022 0.0015 -0.0081 60 -0.0054 0.0009 0.0011 0.8044 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 -0.0005 -0.0002 -0.0021 0.0019 2 -0.0016 -0.0005 -0.0007 0.0018 3 -0.0117 -0.0425 -0.0005 0.0364 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 -0.0002 -0.0001 -0.0001 0.0002 8 0.0000 0.0000 -0.0001 0.0001 9 -0.0470 -0.0109 -0.0043 0.0415 10 -0.0024 -0.0027 -0.0576 0.0418 11 -0.0252 -0.0895 -0.0009 0.0771 12 0.0000 0.0000 0.0000 0.0000 13 -0.0011 -0.0046 -0.0001 0.0039 14 -0.0427 -0.0076 -0.2021 0.1683 15 -0.1464 -0.0563 -0.0492 0.1680 16 -0.0331 -0.0923 -0.0002 0.0837 17 -0.0004 -0.0001 -0.0004 0.0006 18 -0.0006 -0.0071 -0.0009 0.0057 19 -0.0001 0.0000 -0.0001 0.0001 20 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0001 -0.0001 22 0.0000 0.0000 0.0000 0.0000 23 -0.0011 -0.0009 -0.0084 0.0070 24 -0.0083 -0.0006 -0.0019 0.0072 25 0.0000 0.0000 0.0000 0.0000 26 -0.0002 -0.0004 -0.0018 0.0016 27 -0.0049 0.0001 -0.0008 0.0037 28 -0.0007 0.0000 -0.0009 0.0011 29 -0.0007 -0.0002 -0.0006 0.0010 30 -0.0299 -0.1242 -0.0020 0.1041 31 -0.0007 -0.0009 -0.0027 0.0028 32 -0.0147 -0.0137 -0.0006 0.0193 33 -0.0015 -0.0046 0.0000 0.0041 34 -0.0005 -0.0003 -0.0016 0.0016 35 -0.0008 0.0000 -0.0001 0.0006 36 -0.0007 -0.0003 -0.0005 0.0010 37 -0.0002 -0.0001 -0.0009 0.0008 38 -0.0001 0.0000 -0.0001 0.0001 39 -0.0008 -0.0015 0.0001 0.0015 40 0.0001 0.0000 0.0002 -0.0003 41 -0.0050 -0.0262 -0.0002 0.0209 42 -0.0261 -0.0109 -0.0965 0.0890 43 -0.0856 -0.0047 -0.0296 0.0799 44 -0.0007 -0.0416 -0.0042 0.0310 45 -0.0017 -0.0005 -0.0097 0.0080 46 -0.0118 -0.0055 -0.0056 0.0153 47 0.0000 -0.0013 -0.0003 0.0010 48 0.0000 0.0000 0.0000 0.0000 49 0.0000 0.0000 0.0001 -0.0001 50 0.0000 0.0000 0.0000 0.0000 51 0.0001 0.0000 0.0003 -0.0003 52 0.0007 0.0001 0.0004 -0.0008 53 -0.0005 -0.0003 -0.0017 0.0017 54 -0.0052 -0.0036 -0.0001 0.0059 55 -0.0025 -0.0221 -0.0015 0.0174 56 -0.0002 -0.0055 -0.0001 0.0039 57 -0.0003 -0.0012 -0.0024 0.0026 58 -0.0077 -0.0028 -0.0005 0.0074 59 -0.0126 -0.0542 -0.0010 0.0452 60 -0.0001 0.0000 0.0000 0.0001 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 2.0449 eV 606.32 nm f=0.0027 83 -> 84 0.68501 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 2.0507 eV 604.61 nm f=0.0026 83 -> 85 0.68516 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.2576 eV 549.19 nm f=0.0268 83 -> 86 0.67114 83 -> 89 -0.10008 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.3660 eV 524.03 nm f=0.0000 81 -> 84 0.35775 81 -> 85 0.33040 82 -> 84 0.36122 82 -> 85 -0.33709 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.4226 eV 511.79 nm f=0.0001 81 -> 84 -0.20982 81 -> 85 -0.36152 82 -> 84 0.34757 82 -> 85 -0.20186 83 -> 87 0.38451 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.4240 eV 511.48 nm f=0.0001 81 -> 84 0.35496 81 -> 85 -0.22218 82 -> 84 0.19708 82 -> 85 0.37942 83 -> 88 0.35419 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.4586 eV 504.29 nm f=0.0004 81 -> 84 0.13479 81 -> 85 0.24867 82 -> 84 -0.25236 82 -> 85 0.12200 83 -> 87 0.55753 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 2.4620 eV 503.59 nm f=0.0003 81 -> 84 -0.22996 81 -> 85 0.12358 82 -> 84 -0.11896 82 -> 85 -0.23343 83 -> 88 0.57638 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 2.6971 eV 459.69 nm f=0.0311 81 -> 86 0.30966 81 -> 87 -0.24321 82 -> 86 0.49447 82 -> 88 0.24061 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 2.6995 eV 459.29 nm f=0.0314 81 -> 86 0.49209 81 -> 88 -0.24173 82 -> 86 -0.30752 82 -> 87 -0.24778 Excited state symmetry could not be determined. Excited State 11: Singlet-?Sym 2.8929 eV 428.58 nm f=0.0813 81 -> 84 -0.25420 81 -> 85 0.25842 81 -> 87 0.16159 81 -> 88 -0.13996 82 -> 84 0.25505 82 -> 85 0.25689 82 -> 87 0.14647 82 -> 88 0.15037 83 -> 89 -0.25929 Excited state symmetry could not be determined. Excited State 12: Singlet-?Sym 2.9218 eV 424.34 nm f=0.0000 81 -> 87 -0.33123 81 -> 88 -0.35871 82 -> 87 0.35982 82 -> 88 -0.32932 Excited state symmetry could not be determined. Excited State 13: Singlet-?Sym 2.9978 eV 413.58 nm f=0.0050 81 -> 84 0.12632 81 -> 85 -0.12863 81 -> 87 0.31109 81 -> 88 -0.29188 82 -> 84 -0.12673 82 -> 85 -0.12785 82 -> 87 0.28664 82 -> 88 0.31805 83 -> 89 0.10296 Excited state symmetry could not be determined. Excited State 14: Singlet-?Sym 3.2401 eV 382.66 nm f=0.1710 74 -> 85 -0.12281 81 -> 86 0.23920 81 -> 87 0.15481 81 -> 88 0.29662 82 -> 87 0.29524 82 -> 88 -0.15250 83 -> 90 -0.16135 83 -> 91 0.26078 Excited state symmetry could not be determined. Excited State 15: Singlet-?Sym 3.2406 eV 382.59 nm f=0.1709 74 -> 84 0.13052 81 -> 87 -0.29460 81 -> 88 0.15589 82 -> 86 -0.23859 82 -> 87 0.15020 82 -> 88 0.29839 83 -> 90 -0.26121 83 -> 91 -0.16186 Excited state symmetry could not be determined. Excited State 16: Singlet-?Sym 3.4597 eV 358.37 nm f=0.1026 79 -> 84 0.43294 79 -> 85 0.10061 79 -> 88 0.14780 80 -> 84 -0.19727 80 -> 85 0.23530 83 -> 89 -0.32413 Excited state symmetry could not be determined. Excited State 17: Singlet-?Sym 3.4703 eV 357.28 nm f=0.0007 79 -> 84 0.25826 79 -> 85 0.21215 80 -> 84 0.55114 80 -> 85 -0.10754 80 -> 88 0.16427 Excited state symmetry could not be determined. Excited State 18: Singlet-?Sym 3.4716 eV 357.14 nm f=0.0070 79 -> 84 -0.31481 79 -> 85 0.19858 80 -> 84 0.16850 80 -> 85 0.49582 80 -> 87 0.16243 Excited state symmetry could not be determined. Excited State 19: Singlet-?Sym 3.4806 eV 356.22 nm f=0.0001 79 -> 84 -0.11603 79 -> 85 0.56924 79 -> 87 0.16656 80 -> 84 -0.22974 80 -> 85 -0.22663 Excited state symmetry could not be determined. Excited State 20: Singlet-?Sym 3.5096 eV 353.27 nm f=0.0000 78 -> 84 0.66937 Excited state symmetry could not be determined. Excited State 21: Singlet-?Sym 3.5159 eV 352.63 nm f=0.0000 78 -> 85 0.66655 Excited state symmetry could not be determined. Excited State 22: Singlet-?Sym 3.5551 eV 348.75 nm f=0.0000 75 -> 84 0.15516 75 -> 85 0.14403 76 -> 84 0.16670 76 -> 85 -0.13839 78 -> 86 0.59599 Excited state symmetry could not be determined. Excited State 23: Singlet-?Sym 3.5704 eV 347.25 nm f=0.0125 74 -> 84 0.12408 75 -> 84 0.14895 76 -> 85 0.10109 77 -> 84 0.38554 77 -> 88 0.11347 79 -> 86 -0.24734 80 -> 86 0.12810 81 -> 89 0.14097 82 -> 89 -0.12537 83 -> 90 0.34568 Excited state symmetry could not be determined. Excited State 24: Singlet-?Sym 3.5727 eV 347.03 nm f=0.0118 75 -> 85 -0.11601 76 -> 84 0.15883 77 -> 85 0.33469 77 -> 87 0.10218 79 -> 86 -0.14775 80 -> 86 -0.30508 81 -> 89 -0.14200 82 -> 89 -0.15577 83 -> 91 0.33272 Excited state symmetry could not be determined. Excited State 25: Singlet-?Sym 3.5789 eV 346.44 nm f=0.0001 75 -> 84 0.31012 75 -> 85 0.26129 75 -> 88 0.10660 76 -> 84 0.32650 76 -> 85 -0.24565 76 -> 88 0.10505 78 -> 86 -0.28218 Excited state symmetry could not be determined. Excited State 26: Singlet-?Sym 3.5858 eV 345.77 nm f=0.0044 74 -> 84 0.30986 77 -> 84 0.20832 79 -> 86 0.46267 80 -> 86 -0.21379 83 -> 90 0.14055 Excited state symmetry could not be determined. Excited State 27: Singlet-?Sym 3.5887 eV 345.49 nm f=0.0078 72 -> 85 0.14151 74 -> 85 0.27244 77 -> 85 0.26484 79 -> 86 0.19985 80 -> 86 0.43275 83 -> 91 0.18432 Excited state symmetry could not be determined. Excited State 28: Singlet-?Sym 3.6016 eV 344.25 nm f=0.0011 72 -> 85 0.11553 73 -> 84 0.12815 75 -> 84 0.32510 75 -> 85 0.25495 76 -> 84 -0.28784 76 -> 85 0.29163 77 -> 85 0.13704 81 -> 89 -0.12896 Excited state symmetry could not be determined. Excited State 29: Singlet-?Sym 3.6024 eV 344.17 nm f=0.0010 72 -> 84 -0.12800 73 -> 85 0.12476 75 -> 84 -0.23060 75 -> 85 0.35428 76 -> 84 -0.26324 76 -> 85 -0.32120 77 -> 84 0.14091 82 -> 89 -0.13004 Excited state symmetry could not be determined. Excited State 30: Singlet-?Sym 3.6175 eV 342.73 nm f=0.1098 73 -> 84 -0.20089 74 -> 85 -0.10910 77 -> 86 0.34763 79 -> 84 0.17343 80 -> 85 0.15329 80 -> 86 0.13305 81 -> 89 -0.12529 83 -> 89 0.28930 Excited state symmetry could not be determined. Excited State 31: Singlet-?Sym 3.6270 eV 341.84 nm f=0.0016 71 -> 85 0.11916 73 -> 84 0.10564 73 -> 85 0.12908 74 -> 84 0.33987 75 -> 86 0.10210 76 -> 86 -0.12672 77 -> 84 -0.11527 79 -> 86 -0.28429 81 -> 89 -0.22574 82 -> 89 0.30652 Excited state symmetry could not be determined. Excited State 32: Singlet-?Sym 3.6303 eV 341.52 nm f=0.0193 71 -> 84 -0.12340 72 -> 85 0.25243 74 -> 85 0.26856 75 -> 86 -0.12266 77 -> 86 0.14746 80 -> 86 -0.23799 81 -> 89 0.29477 82 -> 89 0.23247 83 -> 89 0.11142 Excited state symmetry could not be determined. Excited State 33: Singlet-?Sym 3.6417 eV 340.46 nm f=0.0048 72 -> 85 0.15382 73 -> 84 -0.12513 75 -> 84 -0.29865 75 -> 85 0.31357 76 -> 84 0.27992 76 -> 85 0.33020 Excited state symmetry could not be determined. Excited State 34: Singlet-?Sym 3.6520 eV 339.49 nm f=0.0008 74 -> 84 -0.30692 77 -> 84 0.36887 77 -> 88 0.11311 81 -> 89 -0.27612 82 -> 89 0.30538 83 -> 90 -0.11573 Excited state symmetry could not be determined. Excited State 35: Singlet-?Sym 3.6580 eV 338.94 nm f=0.0003 72 -> 85 -0.14512 74 -> 85 -0.26798 77 -> 85 0.39731 77 -> 87 0.12899 81 -> 89 0.27444 82 -> 89 0.23847 83 -> 91 -0.14155 Excited state symmetry could not be determined. Excited State 36: Singlet-?Sym 3.6687 eV 337.95 nm f=0.0011 73 -> 86 -0.28148 75 -> 86 -0.14608 76 -> 86 0.45269 78 -> 87 0.21445 78 -> 88 -0.10321 79 -> 86 -0.11338 83 -> 90 0.11505 Excited state symmetry could not be determined. Excited State 37: Singlet-?Sym 3.6693 eV 337.90 nm f=0.0010 72 -> 86 0.27446 75 -> 86 0.45332 76 -> 86 0.14190 77 -> 85 -0.11170 78 -> 87 -0.10762 78 -> 88 -0.20429 80 -> 86 -0.11026 83 -> 91 0.10918 Excited state symmetry could not be determined. Excited State 38: Singlet-?Sym 3.6868 eV 336.29 nm f=0.0001 69 -> 84 -0.12942 72 -> 84 0.53276 73 -> 84 -0.19631 73 -> 85 0.30311 Excited state symmetry could not be determined. Excited State 39: Singlet-?Sym 3.6910 eV 335.91 nm f=0.0025 70 -> 84 -0.11006 72 -> 84 0.12837 72 -> 85 0.24495 73 -> 84 0.43738 73 -> 88 0.12239 74 -> 85 -0.29212 76 -> 84 0.10510 Excited state symmetry could not be determined. Excited State 40: Singlet-?Sym 3.6931 eV 335.72 nm f=0.0003 70 -> 85 -0.13038 72 -> 84 -0.29434 73 -> 85 0.47803 74 -> 84 -0.15797 74 -> 85 -0.18868 Excited state symmetry could not be determined. Excited State 41: Singlet-?Sym 3.7059 eV 334.56 nm f=0.0334 72 -> 85 0.36255 72 -> 87 0.15968 73 -> 84 -0.18682 73 -> 85 -0.14052 73 -> 88 -0.10753 74 -> 85 -0.12029 74 -> 86 0.33661 83 -> 89 -0.12834 Excited state symmetry could not be determined. Excited State 42: Singlet-?Sym 3.7097 eV 334.22 nm f=0.1002 74 -> 84 -0.16133 77 -> 84 -0.20331 78 -> 87 -0.20021 81 -> 90 -0.13203 82 -> 91 -0.14124 83 -> 90 0.34899 Excited state symmetry could not be determined. Excited State 43: Singlet-?Sym 3.7169 eV 333.57 nm f=0.0894 72 -> 86 -0.14522 74 -> 85 -0.18743 74 -> 86 -0.13126 77 -> 85 -0.17535 78 -> 88 0.18298 81 -> 89 0.11823 81 -> 91 0.11684 82 -> 89 0.10391 82 -> 90 -0.13119 83 -> 91 0.31506 Excited state symmetry could not be determined. Excited State 44: Singlet-?Sym 3.7217 eV 333.14 nm f=0.0289 72 -> 85 -0.22069 73 -> 84 0.17675 73 -> 86 0.11390 74 -> 86 0.45272 77 -> 86 0.16689 Excited state symmetry could not be determined. Excited State 45: Singlet-?Sym 3.7359 eV 331.87 nm f=0.0106 67 -> 86 -0.17746 68 -> 86 0.12558 70 -> 86 -0.22998 72 -> 86 0.14230 73 -> 86 0.41271 74 -> 86 -0.10809 74 -> 88 -0.19624 75 -> 86 -0.16737 76 -> 86 0.15588 Excited state symmetry could not be determined. Excited State 46: Singlet-?Sym 3.7385 eV 331.64 nm f=0.0189 67 -> 86 0.12939 68 -> 86 0.18157 69 -> 86 -0.21996 72 -> 86 0.41300 72 -> 87 0.12591 73 -> 86 -0.14822 74 -> 87 0.14919 75 -> 86 -0.15297 76 -> 86 -0.16726 Excited state symmetry could not be determined. Excited State 47: Singlet-?Sym 3.7664 eV 329.18 nm f=0.0017 67 -> 84 -0.15805 68 -> 84 0.11054 68 -> 85 -0.13633 69 -> 85 -0.38012 70 -> 84 0.42872 Excited state symmetry could not be determined. Excited State 48: Singlet-?Sym 3.7789 eV 328.10 nm f=0.0000 68 -> 86 -0.11312 71 -> 84 0.58656 71 -> 88 0.13624 Excited state symmetry could not be determined. Excited State 49: Singlet-?Sym 3.7839 eV 327.67 nm f=0.0001 65 -> 84 0.10405 71 -> 85 0.49006 71 -> 86 0.28226 71 -> 87 0.11558 79 -> 87 0.10495 Excited state symmetry could not be determined. Excited State 50: Singlet-?Sym 3.7889 eV 327.23 nm f=0.0000 60 -> 86 -0.13067 64 -> 85 -0.10613 64 -> 87 0.11507 65 -> 88 -0.11408 71 -> 85 -0.31722 71 -> 86 0.42511 79 -> 87 0.13010 80 -> 88 -0.14293 Excited state symmetry could not be determined. Excited State 51: Singlet-?Sym 3.8055 eV 325.80 nm f=0.0012 63 -> 84 -0.12824 64 -> 86 -0.10288 67 -> 85 0.14469 67 -> 86 -0.12587 68 -> 84 0.15926 69 -> 84 0.39061 69 -> 85 0.14565 70 -> 84 0.15243 70 -> 85 -0.28151 78 -> 87 0.13133 Excited state symmetry could not be determined. Excited State 52: Singlet-?Sym 3.8057 eV 325.78 nm f=0.0008 63 -> 85 0.10111 65 -> 86 0.10400 67 -> 84 -0.10561 68 -> 85 0.13665 68 -> 86 0.18461 69 -> 84 -0.14996 69 -> 85 0.35790 69 -> 86 0.10260 70 -> 84 0.30418 70 -> 85 0.14249 Excited state symmetry could not be determined. Excited State 53: Singlet-?Sym 3.8128 eV 325.18 nm f=0.0006 66 -> 84 0.18947 67 -> 85 0.22786 67 -> 86 0.19201 68 -> 84 0.24498 68 -> 86 -0.11712 69 -> 84 -0.13131 70 -> 86 -0.21222 75 -> 86 0.12048 76 -> 86 -0.12919 78 -> 87 0.22322 79 -> 87 0.13366 80 -> 88 0.11334 Excited state symmetry could not be determined. Excited State 54: Singlet-?Sym 3.8167 eV 324.84 nm f=0.0042 66 -> 85 0.13363 67 -> 84 0.33708 68 -> 84 -0.15877 68 -> 86 0.12791 69 -> 85 -0.10589 69 -> 86 0.16179 77 -> 86 -0.25555 78 -> 88 -0.18095 80 -> 87 -0.10230 Excited state symmetry could not be determined. Excited State 55: Singlet-?Sym 3.8199 eV 324.57 nm f=0.0141 66 -> 85 0.10537 66 -> 86 0.10574 67 -> 85 -0.14685 68 -> 85 -0.21626 68 -> 86 0.13373 69 -> 84 -0.14597 69 -> 86 0.12803 70 -> 84 -0.11126 70 -> 85 -0.19408 77 -> 86 0.26340 78 -> 88 -0.14033 Excited state symmetry could not be determined. Excited State 56: Singlet-?Sym 3.8200 eV 324.56 nm f=0.0031 68 -> 85 -0.14199 69 -> 84 0.32871 70 -> 85 0.42427 71 -> 86 -0.14425 77 -> 86 0.12110 Excited state symmetry could not be determined. Excited State 57: Singlet-?Sym 3.8288 eV 323.82 nm f=0.0018 61 -> 86 -0.21858 63 -> 88 -0.13618 66 -> 84 0.18056 67 -> 85 0.11347 67 -> 86 -0.16296 68 -> 84 0.14581 70 -> 86 0.27199 71 -> 85 0.13552 72 -> 88 0.12331 73 -> 87 -0.12439 75 -> 88 0.16147 76 -> 87 0.14374 78 -> 87 0.13329 Excited state symmetry could not be determined. Excited State 58: Singlet-?Sym 3.8307 eV 323.66 nm f=0.0062 62 -> 86 0.22088 63 -> 87 0.12779 66 -> 85 -0.18016 67 -> 84 -0.18705 68 -> 86 0.12915 69 -> 86 0.24506 70 -> 84 -0.10903 71 -> 84 0.11702 72 -> 87 0.10378 73 -> 88 0.11957 75 -> 87 0.13479 75 -> 88 0.11856 76 -> 88 -0.17799 78 -> 88 0.12579 79 -> 88 -0.10639 Excited state symmetry could not be determined. Excited State 59: Singlet-?Sym 3.8350 eV 323.30 nm f=0.0391 63 -> 86 0.14593 66 -> 86 0.21217 67 -> 84 0.17847 67 -> 85 0.18165 68 -> 84 -0.13705 68 -> 85 0.28098 69 -> 85 -0.10351 69 -> 87 0.11356 75 -> 87 0.12924 76 -> 87 0.12161 80 -> 87 0.19778 Excited state symmetry could not be determined. Excited State 60: Singlet-?Sym 3.8571 eV 321.45 nm f=0.0001 61 -> 86 -0.16198 64 -> 86 0.16137 66 -> 84 -0.10493 67 -> 85 -0.16891 67 -> 86 0.11030 68 -> 84 -0.24716 69 -> 84 0.12683 70 -> 85 -0.14887 78 -> 87 0.25268 79 -> 87 0.20783 80 -> 88 0.17607 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -1682.60856294 Copying the excited state density for this state as the 1-particle RhoCI density. Leave Link 914 at Mon Jun 2 01:48:01 2008, MaxMem= 6291456000 cpu: 12237.3 (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 -- -19.27107 -10.35227 -4.34299 -4.30025 -4.30001 Alpha occ. eigenvalues -- -4.29993 -4.28373 -4.28371 -4.28369 -4.27254 Alpha occ. eigenvalues -- -2.85377 -2.84689 -2.84687 -2.80872 -2.80813 Alpha occ. eigenvalues -- -2.80810 -2.80714 -2.80696 -2.80692 -2.80660 Alpha occ. eigenvalues -- -2.80629 -2.80621 -2.79291 -2.79289 -2.79286 Alpha occ. eigenvalues -- -2.79016 -2.79012 -2.79010 -2.79008 -2.79004 Alpha occ. eigenvalues -- -2.79003 -2.78193 -2.77856 -2.77855 -1.18802 Alpha occ. eigenvalues -- -0.58676 -0.48336 -0.48334 -0.47414 -0.35853 Alpha occ. eigenvalues -- -0.33647 -0.33633 -0.32447 -0.32440 -0.32426 Alpha occ. eigenvalues -- -0.32136 -0.30924 -0.30751 -0.30749 -0.29897 Alpha occ. eigenvalues -- -0.29892 -0.29362 -0.29056 -0.28583 -0.28574 Alpha occ. eigenvalues -- -0.28481 -0.28474 -0.27424 -0.27422 -0.26738 Alpha occ. eigenvalues -- -0.26520 -0.26518 -0.26387 -0.26252 -0.26249 Alpha occ. eigenvalues -- -0.26123 -0.25853 -0.25851 -0.25772 -0.25770 Alpha occ. eigenvalues -- -0.25685 -0.25263 -0.25261 -0.25256 -0.24848 Alpha occ. eigenvalues -- -0.24847 -0.24816 -0.24644 -0.24335 -0.24332 Alpha occ. eigenvalues -- -0.20300 -0.20297 -0.18695 Alpha virt. eigenvalues -- -0.08621 -0.08602 -0.07930 -0.07077 -0.07059 Alpha virt. eigenvalues -- -0.04250 -0.03085 -0.03080 -0.00554 -0.00551 Alpha virt. eigenvalues -- -0.00482 0.01920 0.02286 0.02805 0.02824 Alpha virt. eigenvalues -- 0.03041 0.03891 0.04219 0.04223 0.04459 Alpha virt. eigenvalues -- 0.04469 0.04949 0.04951 0.06113 0.06808 Alpha virt. eigenvalues -- 0.07005 0.07009 0.08091 0.08096 0.08225 Alpha virt. eigenvalues -- 0.08552 0.08571 0.08574 0.10489 0.10510 Alpha virt. eigenvalues -- 0.10590 0.10815 0.11878 0.11897 0.15521 Alpha virt. eigenvalues -- 0.15528 0.19959 0.21406 0.22796 0.22849 Alpha virt. eigenvalues -- 0.24393 0.24889 0.24967 0.25848 0.28898 Alpha virt. eigenvalues -- 0.28962 0.30379 0.32174 0.32179 0.34654 Alpha virt. eigenvalues -- 0.39683 0.39915 0.53552 0.64085 0.65956 Alpha virt. eigenvalues -- 0.65983 0.67474 0.67492 0.67928 0.69818 Alpha virt. eigenvalues -- 0.70934 0.70994 0.74882 0.75149 0.79121 Alpha virt. eigenvalues -- 0.79637 0.79680 0.83493 0.85988 0.86012 Alpha virt. eigenvalues -- 0.86420 0.86920 0.87114 0.88266 0.88391 Alpha virt. eigenvalues -- 0.89055 0.93551 0.99734 1.05829 1.05855 Alpha virt. eigenvalues -- 1.06013 1.06017 1.08670 1.17078 1.17960 Alpha virt. eigenvalues -- 1.17974 1.23148 1.23322 1.28211 1.31034 Alpha virt. eigenvalues -- 1.31070 1.31675 1.31710 1.32180 1.33010 Alpha virt. eigenvalues -- 1.33086 1.35457 1.52251 1.64190 1.83994 Alpha virt. eigenvalues -- 1.84176 2.01987 2.30405 2.31087 3.67490 Alpha virt. eigenvalues -- 11.94034 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.27107 -10.35227 -4.34299 -4.30025 -4.30001 1 1 Cu 1S -0.00006 0.00027 0.00023 0.61250 0.71171 2 2S -0.00010 0.00044 -0.00116 0.00388 0.00708 3 3S -0.00053 0.00310 -0.00372 0.01021 0.01040 4 4PX 0.00000 0.00001 -0.00002 0.00153 0.00161 5 4PY 0.00000 -0.00003 0.00011 0.00174 0.00191 6 4PZ 0.00000 0.00000 0.00001 0.00097 0.00095 7 5PX -0.00009 -0.00005 0.00018 -0.00072 -0.00196 8 5PY 0.00019 -0.00141 0.00303 -0.00208 -0.00250 9 5PZ -0.00002 -0.00022 0.00052 -0.00046 -0.00188 10 6PX -0.00013 -0.00037 0.00090 -0.00101 -0.00145 11 6PY 0.00028 0.00027 -0.00021 -0.00149 -0.00174 12 6PZ 0.00001 -0.00012 0.00025 -0.00050 -0.00155 13 7D 0 0.00000 0.00001 -0.00001 0.00008 0.00012 14 7D+1 0.00000 0.00000 0.00001 -0.00008 -0.00003 15 7D-1 0.00000 -0.00001 0.00000 -0.00002 0.00003 16 7D+2 0.00000 0.00002 0.00000 0.00001 0.00004 17 7D-2 0.00000 0.00000 -0.00001 0.00005 0.00008 18 8D 0 0.00000 -0.00010 0.00023 -0.00010 -0.00011 19 8D+1 0.00001 0.00002 -0.00007 0.00008 0.00005 20 8D-1 0.00000 0.00005 -0.00011 0.00009 0.00006 21 8D+2 0.00002 -0.00015 0.00030 -0.00008 -0.00011 22 8D-2 0.00001 0.00000 0.00002 0.00006 0.00013 23 2 Cu 1S -0.00006 0.00004 0.00069 0.00613 0.00003 24 2S -0.00007 -0.00002 -0.00056 -0.00073 0.00000 25 3S 0.00034 -0.00330 -0.00292 -0.00535 -0.00019 26 4PX 0.00001 -0.00002 0.00006 0.00012 -0.00003 27 4PY 0.00001 -0.00002 0.00004 -0.00003 -0.00002 28 4PZ -0.00001 0.00002 -0.00005 -0.00006 -0.00005 29 5PX -0.00008 0.00032 0.00073 0.00121 -0.00039 30 5PY -0.00004 0.00049 0.00125 -0.00072 -0.00031 31 5PZ 0.00006 -0.00038 -0.00094 -0.00037 -0.00078 32 6PX 0.00014 0.00101 -0.00018 0.00131 0.00028 33 6PY -0.00038 -0.00049 0.00125 0.00024 0.00016 34 6PZ 0.00007 -0.00039 -0.00042 -0.00088 0.00045 35 7D 0 0.00000 -0.00001 0.00001 0.00001 -0.00006 36 7D+1 0.00000 0.00001 0.00003 0.00003 0.00006 37 7D-1 0.00000 -0.00001 0.00005 -0.00003 -0.00004 38 7D+2 0.00000 -0.00003 0.00003 -0.00006 0.00006 39 7D-2 0.00000 0.00000 -0.00004 0.00002 0.00002 40 8D 0 -0.00001 0.00005 -0.00005 -0.00001 0.00020 41 8D+1 0.00001 -0.00010 0.00001 -0.00012 -0.00018 42 8D-1 0.00000 0.00008 -0.00015 0.00009 0.00011 43 8D+2 -0.00002 0.00019 -0.00017 0.00021 -0.00016 44 8D-2 -0.00002 0.00004 0.00003 -0.00004 -0.00006 45 3 Cu 1S -0.00006 0.00027 0.00022 0.65644 -0.70413 46 2S -0.00010 0.00045 -0.00117 0.00433 -0.00718 47 3S -0.00053 0.00315 -0.00371 0.01084 -0.01018 48 4PX 0.00000 0.00001 -0.00005 -0.00048 0.00045 49 4PY 0.00000 -0.00003 0.00009 0.00037 -0.00045 50 4PZ 0.00000 0.00000 -0.00005 -0.00261 0.00255 51 5PX -0.00009 0.00060 -0.00127 0.00068 -0.00106 52 5PY 0.00019 -0.00098 0.00203 -0.00116 0.00030 53 5PZ -0.00003 0.00089 -0.00196 0.00205 -0.00356 54 6PX -0.00018 -0.00020 0.00038 0.00036 -0.00086 55 6PY 0.00027 0.00041 -0.00065 -0.00057 0.00007 56 6PZ -0.00005 0.00019 -0.00067 0.00191 -0.00259 57 7D 0 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0.00118 0.00038 25 3S 0.00007 0.00008 -0.00080 0.01217 -0.00045 26 4PX -0.00604 -0.00907 -0.00438 -0.00480 0.02589 27 4PY -0.00419 -0.00656 -0.00359 0.00423 -0.00409 28 4PZ -0.01029 -0.01602 -0.00811 0.00039 -0.01282 29 5PX -0.00043 0.00063 0.00208 -0.00323 0.00139 30 5PY -0.00029 0.00048 0.00132 0.00046 -0.00074 31 5PZ -0.00069 0.00111 0.00310 0.00200 -0.00059 32 6PX -0.00455 -0.00255 -0.00138 -0.00280 -0.00200 33 6PY -0.00318 -0.00182 -0.00150 0.00570 0.00213 34 6PZ -0.00782 -0.00432 -0.00264 -0.00092 0.00072 35 7D 0 0.00015 0.00029 0.00008 0.00003 -0.00009 36 7D+1 -0.00012 -0.00024 -0.00010 0.00010 -0.00022 37 7D-1 0.00007 0.00013 0.00008 -0.00005 0.00006 38 7D+2 -0.00012 -0.00022 -0.00008 -0.00014 0.00024 39 7D-2 -0.00005 -0.00010 -0.00002 0.00005 -0.00012 40 8D 0 -0.00077 -0.00160 -0.00035 -0.00011 0.00057 41 8D+1 0.00061 0.00134 0.00063 -0.00079 0.00096 42 8D-1 -0.00033 -0.00079 -0.00059 0.00020 -0.00046 43 8D+2 0.00057 0.00125 0.00054 0.00098 -0.00107 44 8D-2 0.00027 0.00053 0.00000 -0.00012 0.00100 45 3 Cu 1S 0.00044 0.00021 0.00213 -0.00111 0.00007 46 2S 0.00101 -0.00023 -0.00188 0.00092 0.00057 47 3S -0.03700 0.00727 0.05507 -0.02782 0.00121 48 4PX 0.30082 0.51920 0.25509 0.15913 -0.30972 49 4PY 0.19820 0.25037 -0.15357 0.26009 0.54616 50 4PZ -0.35559 0.02561 0.58541 -0.31716 0.07469 51 5PX 0.00478 0.01296 0.00908 0.00419 -0.00642 52 5PY 0.00439 0.00584 -0.00603 0.00816 0.01143 53 5PZ -0.01690 0.00186 0.02276 -0.01228 0.00193 54 6PX -0.01475 -0.01823 -0.00482 -0.00622 0.00289 55 6PY 0.00474 -0.00970 0.00503 -0.00673 -0.00608 56 6PZ 0.00174 0.00246 0.00706 -0.00266 -0.00131 57 7D 0 0.00088 -0.00002 -0.00080 0.00042 -0.00023 58 7D+1 -0.00045 -0.00059 -0.00055 0.00007 0.00042 59 7D-1 -0.00044 -0.00023 0.00057 -0.00044 -0.00079 60 7D+2 -0.00010 -0.00006 0.00004 -0.00005 -0.00014 61 7D-2 -0.00004 -0.00001 0.00019 -0.00013 -0.00034 62 8D 0 -0.00157 0.00014 -0.00122 0.00087 0.00001 63 8D+1 0.00042 -0.00114 -0.00018 -0.00135 0.00040 64 8D-1 0.00012 -0.00074 -0.00112 -0.00027 -0.00034 65 8D+2 0.00019 -0.00039 -0.00022 -0.00011 0.00028 66 8D-2 0.00023 0.00006 -0.00039 0.00021 0.00022 67 4 Cu 1S 0.00001 0.00000 0.00004 -0.00026 -0.00281 68 2S 0.00000 0.00000 0.00002 -0.00011 -0.00065 69 3S 0.00003 0.00000 0.00011 -0.00074 -0.00588 70 4PX 0.00167 -0.00010 0.00047 0.00193 0.01518 71 4PY 0.00124 -0.00007 0.00081 -0.00178 -0.02577 72 4PZ 0.00290 -0.00011 0.00123 -0.00031 0.00108 73 5PX -0.00233 0.00022 0.00055 0.00126 0.00050 74 5PY -0.00164 0.00015 0.00040 0.00059 -0.00169 75 5PZ -0.00401 0.00032 0.00111 -0.00085 0.00052 76 6PX 0.00440 0.00009 0.00346 0.00545 -0.00268 77 6PY 0.00308 0.00008 0.00243 0.00315 0.00659 78 6PZ 0.00752 0.00025 0.00683 -0.00386 -0.00158 79 7D 0 0.00010 -0.00001 -0.00002 0.00003 0.00031 80 7D+1 -0.00004 0.00001 0.00001 0.00002 -0.00004 81 7D-1 -0.00001 0.00000 0.00000 0.00003 0.00003 82 7D+2 -0.00003 0.00001 0.00000 0.00003 0.00028 83 7D-2 -0.00005 0.00000 0.00000 0.00002 0.00049 84 8D 0 -0.00084 0.00006 0.00018 -0.00016 -0.00166 85 8D+1 0.00013 -0.00005 -0.00023 -0.00018 0.00021 86 8D-1 0.00040 0.00001 0.00025 -0.00037 -0.00014 87 8D+2 -0.00001 -0.00004 -0.00021 -0.00033 -0.00148 88 8D-2 0.00052 -0.00002 0.00000 0.00005 -0.00263 89 5 Cu 1S -0.00228 0.00012 0.00023 -0.00011 0.00124 90 2S -0.00100 0.00015 0.00100 -0.00053 0.00053 91 3S -0.00911 0.00153 0.01055 -0.00541 0.00084 92 4PX -0.01739 0.01681 -0.01010 -0.00699 0.00560 93 4PY 0.01600 0.00858 0.00248 -0.00768 -0.00834 94 4PZ -0.03261 -0.00084 -0.00484 0.00418 0.02193 95 5PX 0.00099 -0.00074 0.00082 0.00374 0.00041 96 5PY -0.00310 -0.00007 0.00183 0.00103 -0.00064 97 5PZ -0.00099 -0.00026 -0.00349 0.00138 0.00054 98 6PX -0.00685 0.00481 -0.00484 -0.00136 -0.00196 99 6PY 0.00507 0.00279 0.00430 -0.00372 0.00154 100 6PZ 0.00825 -0.00081 0.00061 0.00013 -0.00107 101 7D 0 -0.00028 -0.00006 -0.00011 0.00009 0.00017 102 7D+1 -0.00027 0.00034 -0.00020 -0.00007 0.00011 103 7D-1 0.00026 0.00020 0.00008 -0.00015 -0.00017 104 7D+2 -0.00008 0.00018 -0.00008 -0.00010 -0.00002 105 7D-2 0.00002 -0.00008 0.00005 0.00005 -0.00005 106 8D 0 0.00117 0.00039 0.00086 -0.00061 -0.00052 107 8D+1 0.00117 -0.00189 0.00107 0.00031 -0.00064 108 8D-1 -0.00108 -0.00115 -0.00040 0.00083 0.00103 109 8D+2 0.00047 -0.00105 0.00058 0.00072 0.00020 110 8D-2 0.00014 0.00046 -0.00028 -0.00038 0.00044 111 6 Cu 1S 0.00000 0.00000 -0.00002 0.00015 0.00252 112 2S 0.00000 0.00000 -0.00001 0.00007 0.00134 113 3S -0.00005 0.00002 0.00009 -0.00019 0.00630 114 4PX -0.00162 0.00027 0.00176 0.00291 -0.00458 115 4PY -0.00115 0.00020 0.00121 0.00196 0.00895 116 4PZ -0.00282 0.00043 0.00347 -0.00216 -0.00118 117 5PX -0.00323 0.00038 0.00179 0.00358 0.00001 118 5PY -0.00225 0.00026 0.00134 0.00151 -0.00005 119 5PZ -0.00555 0.00058 0.00359 -0.00233 -0.00009 120 6PX 0.00614 0.00010 0.00378 0.00636 -0.00118 121 6PY 0.00432 0.00008 0.00276 0.00314 0.00131 122 6PZ 0.01054 0.00026 0.00753 -0.00428 0.00024 123 7D 0 0.00006 -0.00001 -0.00003 0.00001 -0.00015 124 7D+1 -0.00003 -0.00001 -0.00012 0.00005 0.00002 125 7D-1 0.00000 0.00002 0.00020 -0.00013 -0.00005 126 7D+2 -0.00002 -0.00001 -0.00013 -0.00019 -0.00015 127 7D-2 -0.00003 0.00001 0.00006 0.00012 -0.00022 128 8D 0 -0.00046 0.00002 0.00000 0.00002 0.00090 129 8D+1 0.00041 0.00005 0.00068 -0.00011 -0.00011 130 8D-1 -0.00027 -0.00009 -0.00101 0.00076 0.00026 131 8D+2 0.00040 0.00006 0.00071 0.00098 0.00085 132 8D-2 0.00014 -0.00004 -0.00026 -0.00058 0.00130 133 7 Cu 1S 0.00227 -0.00013 -0.00023 -0.00016 0.00128 134 2S 0.00100 -0.00016 -0.00092 -0.00066 0.00051 135 3S 0.00910 -0.00161 -0.00977 -0.00675 0.00077 136 4PX -0.01051 -0.00708 0.00338 -0.00417 -0.01191 137 4PY -0.03559 -0.00164 -0.00652 -0.00675 -0.02147 138 4PZ -0.01535 0.01727 -0.00897 0.00712 -0.00706 139 5PX -0.00230 0.00021 -0.00262 0.00036 -0.00002 140 5PY 0.00220 -0.00034 -0.00286 -0.00153 -0.00101 141 5PZ -0.00126 -0.00072 0.00100 -0.00379 -0.00024 142 6PX 0.01176 -0.00241 0.00440 0.00086 -0.00089 143 6PY -0.00164 -0.00107 -0.00421 -0.00310 0.00255 144 6PZ 0.00018 0.00485 -0.00164 0.00284 0.00135 145 7D 0 -0.00005 -0.00022 0.00003 -0.00010 -0.00012 146 7D+1 0.00005 -0.00011 0.00004 0.00000 0.00005 147 7D-1 0.00027 -0.00032 0.00022 -0.00008 0.00012 148 7D+2 -0.00023 0.00002 -0.00010 -0.00008 -0.00016 149 7D-2 0.00029 0.00018 0.00006 0.00016 0.00018 150 8D 0 -0.00001 0.00125 -0.00009 0.00050 0.00063 151 8D+1 -0.00014 0.00061 -0.00026 -0.00015 -0.00011 152 8D-1 -0.00117 0.00180 -0.00138 0.00047 -0.00053 153 8D+2 0.00093 -0.00012 0.00042 0.00050 0.00112 154 8D-2 -0.00136 -0.00104 -0.00048 -0.00102 -0.00060 155 8 Cu 1S 0.00000 0.00001 -0.00014 0.00228 -0.00037 156 2S -0.00001 0.00000 0.00014 -0.00222 0.00088 157 3S 0.00017 0.00035 -0.00413 0.06381 -0.00521 158 4PX 0.33042 -0.26674 0.15912 0.65732 -0.24071 159 4PY 0.23032 -0.18785 0.13896 -0.00547 0.42942 160 4PZ 0.56280 -0.46481 0.36988 -0.34695 -0.02767 161 5PX 0.00645 -0.00623 0.00399 0.02552 -0.00546 162 5PY 0.00448 -0.00443 0.00398 -0.00101 0.00835 163 5PZ 0.01092 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183 5PX 0.00093 -0.00016 -0.00096 -0.00174 -0.00019 184 5PY 0.00068 -0.00011 -0.00070 -0.00086 0.00034 185 5PZ 0.00163 -0.00025 -0.00191 0.00118 0.00004 186 10 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 187 2S 0.00000 0.00000 0.00000 0.00001 -0.00042 188 3S 0.00000 0.00000 0.00000 -0.00005 0.00178 189 4PX 0.00005 -0.00001 -0.00004 -0.00008 -0.00006 190 4PY 0.00004 -0.00001 -0.00003 -0.00002 0.00010 191 4PZ 0.00009 -0.00001 -0.00009 0.00005 0.00000 192 5PX -0.00033 0.00005 0.00032 0.00061 -0.00005 193 5PY -0.00024 0.00004 0.00024 0.00022 0.00022 194 5PZ -0.00058 0.00008 0.00065 -0.00038 -0.00009 21 22 23 24 25 O O O O O EIGENVALUES -- -2.80629 -2.80621 -2.79291 -2.79289 -2.79286 1 1 Cu 1S -0.00074 -0.00049 0.00201 0.00020 0.00101 2 2S 0.00034 0.00033 0.00223 -0.00083 -0.00080 3 3S 0.00234 0.00243 0.01440 0.01768 0.03687 4 4PX 0.49411 0.32786 0.00539 0.02089 -0.00004 5 4PY -0.43211 -0.22479 -0.01039 -0.00870 -0.03220 6 4PZ 0.21213 0.04083 -0.00712 -0.03631 0.02015 7 5PX 0.01212 0.00698 -0.00135 0.00211 0.00021 8 5PY -0.01268 -0.00779 -0.00257 -0.00214 -0.00568 9 5PZ 0.00340 0.00236 -0.00164 -0.00285 0.00120 10 6PX -0.02093 -0.01059 0.00036 0.00312 -0.00036 11 6PY 0.01756 0.01304 -0.00278 -0.00183 -0.00639 12 6PZ -0.00215 -0.00966 -0.00145 -0.00574 0.00275 13 7D 0 0.00019 0.00016 0.00008 0.00008 0.00018 14 7D+1 0.00033 0.00022 -0.00012 -0.00022 -0.00013 15 7D-1 -0.00016 -0.00001 0.00002 0.00036 -0.00027 16 7D+2 0.00096 0.00054 0.00001 0.00010 -0.00010 17 7D-2 0.00014 0.00004 -0.00007 -0.00014 0.00009 18 8D 0 0.00021 -0.00076 -0.00048 -0.00057 -0.00107 19 8D+1 0.00053 -0.00019 0.00077 0.00131 0.00084 20 8D-1 0.00099 -0.00053 -0.00017 -0.00230 0.00165 21 8D+2 -0.00022 -0.00007 0.00005 -0.00056 0.00067 22 8D-2 0.00032 0.00099 0.00045 0.00089 -0.00062 23 2 Cu 1S 0.00000 -0.00051 -0.00008 -0.00233 -0.00173 24 2S -0.00004 0.00032 0.00300 0.00480 -0.00037 25 3S 0.00000 0.00032 -0.00836 -0.05048 -0.02807 26 4PX 0.00798 -0.01485 0.27544 0.77407 0.22827 27 4PY 0.00511 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0.00199 -0.01920 0.03680 0.01268 48 4PX -0.26018 0.17481 0.02919 0.03236 0.00726 49 4PY 0.61429 -0.19488 0.03251 -0.01545 -0.00820 50 4PZ 0.23357 -0.10471 -0.00853 0.00755 0.00200 51 5PX -0.00833 0.00302 0.00160 0.00389 0.00119 52 5PY 0.01620 -0.00680 0.00364 -0.00322 -0.00205 53 5PZ 0.00373 -0.00129 -0.00195 0.00329 -0.00101 54 6PX 0.01550 0.00024 0.00415 0.00563 0.00117 55 6PY -0.02397 0.01481 0.00552 -0.00329 -0.00131 56 6PZ -0.00787 0.00293 -0.00206 0.00263 0.00012 57 7D 0 -0.00040 0.00014 0.00008 -0.00021 -0.00001 58 7D+1 0.00044 -0.00009 0.00009 0.00002 0.00001 59 7D-1 -0.00083 0.00037 0.00013 -0.00003 -0.00003 60 7D+2 -0.00010 0.00008 0.00031 0.00030 0.00007 61 7D-2 -0.00033 0.00011 -0.00032 0.00004 0.00005 62 8D 0 -0.00077 0.00059 -0.00048 0.00128 0.00005 63 8D+1 -0.00084 -0.00086 -0.00068 -0.00026 -0.00009 64 8D-1 0.00006 -0.00083 -0.00090 0.00022 0.00017 65 8D+2 -0.00029 -0.00045 -0.00195 -0.00186 -0.00043 66 8D-2 0.00010 0.00023 0.00199 -0.00024 -0.00031 67 4 Cu 1S 0.00013 -0.00035 0.00052 -0.00087 -0.00140 68 2S 0.00004 -0.00008 0.00083 -0.00140 -0.00226 69 3S 0.00036 -0.00079 0.00286 -0.00484 -0.00784 70 4PX -0.00679 -0.01004 -0.00001 0.00038 0.00049 71 4PY -0.00348 -0.00900 0.00041 -0.00053 -0.00086 72 4PZ -0.01316 0.00794 0.00002 -0.00010 0.00020 73 5PX 0.00126 0.00249 -0.00109 -0.00111 -0.00093 74 5PY 0.00098 0.00095 -0.00132 0.00071 0.00132 75 5PZ 0.00266 -0.00150 -0.00039 0.00125 -0.00115 76 6PX -0.00520 -0.01081 -0.00063 -0.00194 -0.00219 77 6PY -0.00425 -0.00417 -0.00224 0.00219 0.00376 78 6PZ -0.01123 0.00660 -0.00027 0.00110 -0.00142 79 7D 0 -0.00006 0.00003 0.00003 -0.00005 -0.00001 80 7D+1 0.00025 0.00002 -0.00002 -0.00003 0.00002 81 7D-1 -0.00035 0.00030 -0.00002 0.00002 -0.00003 82 7D+2 0.00024 0.00035 0.00005 0.00001 -0.00003 83 7D-2 -0.00007 -0.00020 -0.00002 -0.00003 -0.00006 84 8D 0 0.00034 -0.00018 -0.00018 0.00029 0.00006 85 8D+1 -0.00133 -0.00013 0.00010 0.00021 -0.00014 86 8D-1 0.00185 -0.00159 0.00013 -0.00015 0.00022 87 8D+2 -0.00129 -0.00187 -0.00034 -0.00003 0.00019 88 8D-2 0.00036 0.00104 0.00012 0.00023 0.00036 89 5 Cu 1S -0.00067 0.00044 0.00031 -0.00028 -0.00288 90 2S 0.00024 -0.00005 0.00151 -0.00351 0.00418 91 3S 0.00033 0.00000 0.00156 0.00369 -0.05838 92 4PX -0.00006 0.01609 0.02014 -0.05983 0.18224 93 4PY 0.01059 0.00244 -0.01797 0.05768 -0.17465 94 4PZ -0.01890 0.00951 0.09668 -0.30054 0.90524 95 5PX -0.00148 -0.00194 -0.00077 -0.00267 0.00530 96 5PY 0.00012 -0.00151 -0.00177 0.00220 -0.00452 97 5PZ -0.00147 0.00099 0.00136 -0.00589 0.03016 98 6PX 0.00661 0.00836 -0.00149 -0.00103 0.00019 99 6PY -0.00159 0.00720 -0.00149 0.00077 0.00029 100 6PZ 0.00088 -0.00168 -0.00196 0.00389 0.00428 101 7D 0 -0.00017 0.00006 0.00027 -0.00083 0.00262 102 7D+1 -0.00007 0.00025 0.00006 -0.00031 0.00087 103 7D-1 0.00025 -0.00001 -0.00011 0.00027 -0.00076 104 7D+2 0.00007 0.00010 0.00000 0.00000 0.00001 105 7D-2 0.00004 -0.00009 -0.00002 0.00005 -0.00016 106 8D 0 0.00066 -0.00021 0.00003 -0.00014 -0.00029 107 8D+1 0.00052 -0.00103 0.00023 0.00014 0.00007 108 8D-1 -0.00136 0.00027 0.00017 0.00001 -0.00023 109 8D+2 -0.00043 -0.00052 0.00002 -0.00001 0.00009 110 8D-2 -0.00030 0.00061 0.00003 -0.00002 0.00009 111 6 Cu 1S -0.00011 0.00030 -0.00039 0.00063 0.00103 112 2S -0.00006 0.00018 0.00014 -0.00027 -0.00037 113 3S -0.00025 0.00071 -0.01497 0.02547 0.04057 114 4PX -0.00189 -0.00455 0.00915 0.00230 -0.00165 115 4PY -0.00193 -0.00087 0.00307 0.00400 0.00529 116 4PZ -0.00437 0.00246 0.00274 -0.00822 0.00538 117 5PX -0.00175 -0.00328 0.00122 0.00238 0.00242 118 5PY -0.00118 -0.00180 0.00279 -0.00249 -0.00419 119 5PZ -0.00362 0.00219 0.00043 -0.00166 0.00204 120 6PX -0.00031 -0.00120 0.00367 0.00105 -0.00056 121 6PY -0.00034 -0.00033 0.00149 0.00132 0.00150 122 6PZ -0.00079 0.00072 0.00096 -0.00322 0.00233 123 7D 0 0.00001 -0.00002 0.00011 -0.00012 0.00026 124 7D+1 0.00008 -0.00001 -0.00032 -0.00009 -0.00009 125 7D-1 -0.00013 0.00009 -0.00009 -0.00030 0.00019 126 7D+2 0.00009 0.00011 -0.00029 0.00006 0.00000 127 7D-2 -0.00002 -0.00012 0.00000 0.00026 0.00005 128 8D 0 0.00011 0.00007 -0.00060 0.00061 -0.00160 129 8D+1 -0.00035 -0.00015 0.00184 0.00057 0.00048 130 8D-1 0.00045 -0.00043 0.00055 0.00163 -0.00107 131 8D+2 -0.00040 -0.00032 0.00162 -0.00045 -0.00014 132 8D-2 -0.00003 0.00049 0.00013 -0.00156 -0.00049 133 7 Cu 1S 0.00050 0.00054 0.00206 -0.00127 -0.00162 134 2S -0.00026 -0.00010 -0.00557 0.00051 -0.00091 135 3S -0.00035 -0.00008 0.04789 -0.02259 -0.02494 136 4PX -0.01037 -0.00110 0.54485 -0.16039 -0.11172 137 4PY -0.01537 -0.01130 0.67992 -0.20089 -0.14003 138 4PZ 0.00287 -0.01672 0.34326 -0.10222 -0.06994 139 5PX -0.00005 -0.00140 0.01642 -0.00744 -0.00645 140 5PY -0.00107 -0.00131 0.02056 -0.00699 -0.00537 141 5PZ -0.00186 0.00170 0.01070 -0.00263 -0.00465 142 6PX -0.00399 0.00299 0.00013 -0.00323 -0.00407 143 6PY 0.00293 0.00446 0.00094 -0.00150 -0.00174 144 6PZ 0.00606 -0.00890 0.00057 0.00025 -0.00317 145 7D 0 -0.00015 0.00002 0.00083 -0.00028 -0.00016 146 7D+1 0.00000 0.00007 -0.00111 0.00032 0.00026 147 7D-1 0.00000 0.00026 -0.00130 0.00038 0.00028 148 7D+2 -0.00015 -0.00014 0.00036 -0.00008 -0.00005 149 7D-2 0.00019 0.00003 -0.00208 0.00063 0.00044 150 8D 0 0.00069 0.00014 -0.00006 0.00022 -0.00003 151 8D+1 -0.00004 -0.00011 0.00019 0.00000 -0.00026 152 8D-1 -0.00002 -0.00123 0.00004 0.00009 -0.00011 153 8D+2 0.00103 0.00079 0.00010 -0.00018 -0.00014 154 8D-2 -0.00080 -0.00006 -0.00002 -0.00014 -0.00005 155 8 Cu 1S -0.00006 0.00083 -0.00145 -0.00152 0.00081 156 2S 0.00000 -0.00033 -0.00059 -0.00224 -0.00096 157 3S 0.00045 -0.00469 -0.02606 -0.00251 0.03422 158 4PX 0.06614 -0.13885 0.00249 -0.01094 0.02948 159 4PY -0.05302 0.82189 0.02816 -0.00569 -0.01434 160 4PZ 0.10402 -0.24372 0.02908 -0.01521 0.01919 161 5PX 0.00070 -0.00621 -0.00209 -0.00223 0.00441 162 5PY -0.00209 0.02103 0.00314 -0.00136 -0.00307 163 5PZ 0.00053 -0.00496 0.00327 -0.00004 0.00110 164 6PX 0.00270 0.00655 -0.00079 -0.00238 0.00561 165 6PY 0.00503 -0.03119 0.00470 -0.00071 -0.00261 166 6PZ 0.00481 0.00967 0.00495 -0.00198 0.00251 167 7D 0 0.00000 -0.00039 -0.00008 0.00000 0.00010 168 7D+1 0.00004 0.00005 0.00002 -0.00015 0.00031 169 7D-1 -0.00009 0.00060 -0.00036 0.00013 -0.00003 170 7D+2 0.00000 0.00031 0.00020 -0.00009 0.00018 171 7D-2 0.00013 -0.00110 -0.00007 0.00005 -0.00005 172 8D 0 0.00100 0.00019 0.00061 -0.00006 -0.00051 173 8D+1 -0.00081 0.00067 -0.00022 0.00098 -0.00190 174 8D-1 0.00035 0.00003 0.00228 -0.00077 0.00017 175 8D+2 -0.00065 -0.00071 -0.00124 0.00056 -0.00121 176 8D-2 -0.00037 -0.00006 0.00031 -0.00034 0.00027 177 9 C 1S 0.00000 0.00001 -0.00004 0.00008 0.00012 178 2S -0.00006 0.00016 -0.00052 0.00095 0.00147 179 3S 0.00024 -0.00073 0.00401 -0.00697 -0.01097 180 4PX -0.00003 -0.00010 -0.00026 0.00000 0.00015 181 4PY -0.00005 0.00001 -0.00001 -0.00018 -0.00028 182 4PZ -0.00008 0.00004 -0.00006 0.00019 -0.00012 183 5PX 0.00092 0.00179 0.00096 0.00015 -0.00026 184 5PY 0.00069 0.00085 0.00031 0.00040 0.00055 185 5PZ 0.00194 -0.00115 0.00027 -0.00078 0.00066 186 10 O 1S 0.00000 0.00000 0.00001 -0.00002 -0.00003 187 2S 0.00002 -0.00009 0.00023 -0.00040 -0.00063 188 3S -0.00010 0.00035 -0.00104 0.00186 0.00288 189 4PX 0.00007 0.00012 0.00005 0.00005 0.00003 190 4PY 0.00005 0.00007 0.00006 -0.00003 -0.00007 191 4PZ 0.00014 -0.00008 0.00001 -0.00005 0.00005 192 5PX -0.00039 -0.00079 -0.00010 -0.00052 -0.00061 193 5PY -0.00032 -0.00028 -0.00065 0.00077 0.00127 194 5PZ -0.00084 0.00047 -0.00001 0.00017 -0.00042 26 27 28 29 30 O O O O O EIGENVALUES -- -2.79016 -2.79012 -2.79010 -2.79008 -2.79004 1 1 Cu 1S -0.00021 0.00015 0.00009 -0.00001 -0.00001 2 2S -0.00047 0.00152 0.00084 -0.00009 0.00041 3 3S -0.00026 -0.00868 -0.00473 0.00078 -0.00822 4 4PX 0.00023 -0.00626 0.00298 0.00004 -0.01345 5 4PY -0.00007 0.00516 0.00490 -0.00048 0.00042 6 4PZ -0.00046 0.00617 -0.01098 0.00052 0.02297 7 5PX -0.00115 0.00253 0.00179 -0.00057 0.00069 8 5PY 0.00118 -0.00411 -0.00211 0.00005 0.00092 9 5PZ -0.00038 0.00097 -0.00026 0.00083 -0.00142 10 6PX 0.00408 0.00581 0.00470 -0.00323 -0.00435 11 6PY -0.00494 0.00167 0.00151 -0.00124 0.00322 12 6PZ 0.00086 0.00530 -0.00059 0.00629 0.00949 13 7D 0 0.00002 -0.00011 -0.00003 0.00005 -0.00005 14 7D+1 0.00000 0.00018 0.00006 0.00002 0.00018 15 7D-1 0.00000 -0.00007 0.00017 0.00005 -0.00040 16 7D+2 0.00004 0.00008 0.00009 -0.00001 -0.00009 17 7D-2 0.00002 0.00006 -0.00006 -0.00003 0.00017 18 8D 0 -0.00009 0.00039 0.00002 -0.00039 0.00063 19 8D+1 -0.00003 -0.00101 -0.00028 -0.00021 -0.00085 20 8D-1 -0.00005 0.00059 -0.00116 -0.00029 0.00262 21 8D+2 -0.00020 -0.00078 -0.00073 0.00016 0.00039 22 8D-2 -0.00010 -0.00050 0.00038 0.00020 -0.00114 23 2 Cu 1S 0.00048 0.00033 -0.00065 -0.00035 -0.00034 24 2S 0.00090 0.00062 -0.00120 -0.00055 -0.00054 25 3S 0.01194 -0.00387 -0.00924 -0.00410 -0.00375 26 4PX 0.06143 -0.16733 0.10096 -0.11001 0.38714 27 4PY -0.14921 0.88693 -0.19421 0.12047 0.35314 28 4PZ 0.09119 -0.21107 0.15281 -0.17576 0.67139 29 5PX -0.00089 -0.00258 0.00432 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0.00860 0.00531 -0.00079 -0.00046 70 4PX -0.00009 -0.00070 -0.00015 -0.00035 -0.00008 71 4PY -0.00073 0.00017 0.00017 -0.00013 0.00003 72 4PZ -0.00019 0.00002 -0.00045 0.00083 0.00087 73 5PX -0.00097 0.00288 0.00057 -0.00061 -0.00019 74 5PY 0.00416 -0.00202 -0.00164 0.00007 0.00023 75 5PZ 0.00021 -0.00012 0.00231 0.00091 0.00148 76 6PX 0.00154 0.00485 0.00098 0.00320 0.00071 77 6PY 0.00446 -0.00010 -0.00072 0.00122 -0.00026 78 6PZ 0.00168 -0.00021 0.00332 -0.00740 -0.00794 79 7D 0 -0.00001 0.00001 0.00002 0.00001 0.00002 80 7D+1 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 81 7D-1 0.00000 -0.00002 0.00006 0.00003 0.00004 82 7D+2 -0.00004 -0.00002 0.00000 0.00000 -0.00001 83 7D-2 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 84 8D 0 0.00005 -0.00007 -0.00012 -0.00006 -0.00010 85 8D+1 0.00011 0.00010 0.00013 -0.00001 0.00009 86 8D-1 -0.00003 0.00011 -0.00041 -0.00021 -0.00028 87 8D+2 0.00027 0.00017 -0.00001 -0.00003 0.00006 88 8D-2 0.00004 -0.00025 0.00006 0.00011 0.00010 89 5 Cu 1S 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74 5PY -0.00328 0.00007 0.00033 0.00619 -0.01651 75 5PZ 0.00022 -0.00051 0.00093 -0.00055 0.00155 76 6PX 0.00032 -0.01416 -0.00765 -0.00567 0.00869 77 6PY -0.00288 -0.00718 -0.00581 0.01181 -0.01679 78 6PZ 0.00116 0.00891 -0.01661 -0.00199 0.00194 79 7D 0 -0.00011 0.00010 -0.00001 -0.00162 -0.05169 80 7D+1 0.00001 0.00001 -0.00005 0.00023 0.00732 81 7D-1 -0.00003 -0.00002 0.00008 -0.00042 -0.01378 82 7D+2 -0.00011 0.00002 -0.00005 -0.00157 -0.05011 83 7D-2 -0.00016 0.00019 0.00002 -0.00238 -0.07574 84 8D 0 -0.00009 -0.00004 0.00011 0.00014 -0.01748 85 8D+1 0.00002 -0.00011 0.00002 -0.00003 0.00245 86 8D-1 -0.00001 -0.00001 -0.00009 0.00002 -0.00465 87 8D+2 -0.00008 0.00008 0.00002 0.00012 -0.01692 88 8D-2 -0.00014 -0.00006 -0.00007 0.00022 -0.02559 89 5 Cu 1S 0.00049 0.00012 0.00000 -0.00149 -0.00969 90 2S 0.00635 -0.00311 0.00400 0.02059 0.11714 91 3S 0.06776 0.00206 -0.00603 -0.00196 0.06263 92 4PX -0.00031 0.00007 -0.00062 -0.00054 0.00574 93 4PY 0.00093 -0.00075 0.00104 0.00208 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-0.00036 -0.15552 0.02005 114 4PX -0.01600 -0.00547 -0.00370 -0.02763 0.03085 115 4PY 0.03106 -0.00714 -0.00284 0.05213 -0.05769 116 4PZ -0.00360 0.00500 -0.00812 -0.00572 0.00578 117 5PX 0.01608 0.00116 0.00103 0.03997 -0.06055 118 5PY -0.03247 0.00542 0.00084 -0.07629 0.11417 119 5PZ 0.00381 -0.00254 0.00248 0.00869 -0.01188 120 6PX -0.00977 0.07051 0.03395 0.05177 -0.00062 121 6PY 0.03313 0.03906 0.02597 -0.09692 0.00544 122 6PZ -0.00901 -0.04614 0.07501 0.01116 -0.00231 123 7D 0 -0.03875 0.00262 0.01062 -0.12556 -0.00053 124 7D+1 0.00645 -0.01116 0.02924 0.01981 -0.00342 125 7D-1 -0.01246 0.03390 -0.04956 -0.03717 0.00876 126 7D+2 -0.03973 0.05419 0.03010 -0.12374 0.00727 127 7D-2 -0.05589 -0.02421 -0.01437 -0.18371 -0.00387 128 8D 0 -0.01748 0.00073 0.00237 -0.03601 -0.00315 129 8D+1 0.00295 -0.00252 0.00753 0.00581 -0.00067 130 8D-1 -0.00567 0.00877 -0.01259 -0.01081 0.00193 131 8D+2 -0.01799 0.01369 0.00774 -0.03578 -0.00060 132 8D-2 -0.02517 -0.00619 -0.00351 -0.05259 -0.00556 133 7 Cu 1S 0.00050 0.00012 -0.00001 -0.00148 -0.00969 134 2S 0.00632 -0.00379 -0.00346 0.02053 0.11700 135 3S 0.06738 0.00341 0.00603 -0.00087 0.06231 136 4PX -0.00170 0.00081 0.00081 -0.00532 -0.01476 137 4PY -0.00007 -0.00048 -0.00073 -0.00135 -0.02033 138 4PZ -0.00079 0.00054 0.00012 -0.00258 -0.00964 139 5PX 0.01429 -0.00238 -0.00351 0.00882 0.01588 140 5PY 0.00572 -0.00022 -0.00095 -0.00722 0.02105 141 5PZ 0.00722 -0.00214 -0.00088 0.00273 0.01012 142 6PX 0.02317 0.00172 0.00732 -0.01201 0.01628 143 6PY -0.01192 -0.01401 -0.01463 0.01959 -0.00087 144 6PZ 0.00995 0.00736 -0.00446 -0.00254 0.00785 145 7D 0 -0.00111 0.00048 0.00098 -0.00472 -0.03129 146 7D+1 0.00198 -0.00135 -0.00008 0.00777 0.03706 147 7D-1 -0.00008 0.00154 0.00094 0.00245 0.05241 148 7D+2 0.00166 -0.00038 -0.00083 0.00429 -0.02355 149 7D-2 -0.00049 0.00205 0.00345 0.00304 0.08253 150 8D 0 -0.00041 0.00049 0.00080 -0.00164 -0.01059 151 8D+1 0.00071 -0.00085 -0.00068 0.00230 0.01277 152 8D-1 0.00036 0.00063 0.00045 0.00091 0.01764 153 8D+2 0.00032 -0.00041 -0.00079 0.00085 -0.00757 154 8D-2 0.00060 0.00105 0.00165 0.00109 0.02780 155 8 Cu 1S 0.00113 0.00016 -0.00001 -0.00202 -0.01332 156 2S 0.00474 -0.00088 -0.00007 0.02578 0.24533 157 3S -0.01206 0.02297 -0.00279 0.06746 -0.05903 158 4PX -0.00109 0.00012 0.00006 -0.00709 -0.03983 159 4PY 0.00049 -0.00008 0.00001 0.00241 -0.00291 160 4PZ 0.00043 -0.00003 0.00003 0.00315 0.02429 161 5PX 0.00362 0.00304 -0.00075 0.02066 0.05015 162 5PY -0.00020 -0.00072 -0.00005 -0.01166 0.01277 163 5PZ -0.00213 -0.00154 -0.00036 -0.00717 -0.03442 164 6PX -0.00461 0.01514 -0.00769 0.01027 -0.05663 165 6PY 0.00333 -0.04032 -0.00017 -0.00803 0.00454 166 6PZ 0.00154 0.00597 -0.01094 -0.00268 0.03091 167 7D 0 -0.00114 -0.00006 0.00065 -0.00558 -0.00646 168 7D+1 -0.00143 0.00012 -0.00042 -0.01012 -0.10163 169 7D-1 0.00072 0.00040 0.00019 0.00396 -0.01254 170 7D+2 0.00137 0.00007 -0.00051 0.01003 0.08206 171 7D-2 -0.00204 -0.00055 -0.00010 -0.00953 0.02600 172 8D 0 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0.05636 -0.08951 0.07055 -0.19861 0.02977 17 7D-2 0.09269 0.05607 0.11080 -0.10692 0.01325 18 8D 0 -0.02409 -0.02675 0.01399 0.01360 -0.01604 19 8D+1 -0.00154 -0.01764 0.01293 -0.05499 0.03138 20 8D-1 -0.06137 -0.03806 -0.00607 -0.02911 -0.01729 21 8D+2 0.01916 -0.03068 0.02382 -0.06466 0.00870 22 8D-2 0.02999 0.02140 0.03982 -0.03796 0.00436 23 2 Cu 1S 0.00298 0.00037 -0.00011 -0.00029 -0.00226 24 2S -0.09893 -0.01204 -0.01207 0.06886 -0.06895 25 3S -0.06075 -0.00766 -0.02191 0.08746 -0.19221 26 4PX -0.02098 -0.00410 0.00318 0.00942 -0.00753 27 4PY -0.00184 -0.00133 0.00203 0.00568 -0.01013 28 4PZ 0.01340 -0.00110 0.00936 -0.00647 0.00773 29 5PX 0.05713 0.00081 -0.00239 -0.03536 0.04332 30 5PY 0.00851 -0.00316 -0.00515 0.00497 0.02822 31 5PZ -0.03486 -0.01449 -0.01972 0.01591 -0.03522 32 6PX -0.03393 0.00318 0.02113 -0.01220 0.00805 33 6PY -0.02291 0.00231 0.01294 0.00936 0.00553 34 6PZ 0.02697 0.01513 0.03201 0.00882 -0.01015 35 7D 0 0.00560 0.03052 -0.12418 -0.00757 0.02696 36 7D+1 0.14554 -0.00357 0.04913 -0.03369 0.05913 37 7D-1 0.02345 0.01146 0.03935 -0.02736 0.09354 38 7D+2 -0.10621 -0.03112 0.02490 0.01356 0.04097 39 7D-2 -0.04056 -0.01648 0.05930 0.05137 -0.06324 40 8D 0 0.00204 0.00956 -0.04576 -0.00384 0.01083 41 8D+1 0.05469 -0.00081 0.01700 -0.01162 0.02087 42 8D-1 0.00725 0.00467 0.01569 -0.00846 0.03254 43 8D+2 -0.04158 -0.01159 0.00803 0.00479 0.01489 44 8D-2 -0.01469 -0.00507 0.02291 0.01595 -0.02023 45 3 Cu 1S 0.00005 -0.00032 0.00260 -0.00008 0.00147 46 2S -0.03912 -0.08479 0.03792 0.00233 0.02399 47 3S -0.08775 -0.21040 0.12735 -0.18121 0.13513 48 4PX 0.01918 -0.00060 -0.00402 -0.00661 0.00363 49 4PY 0.00431 -0.01404 0.00304 0.01706 -0.00206 50 4PZ 0.00300 0.01061 -0.00223 0.01154 -0.00570 51 5PX -0.00415 -0.02455 0.02114 -0.00768 0.01549 52 5PY 0.01388 0.02554 -0.03580 0.00552 -0.02265 53 5PZ -0.03469 -0.07897 0.02293 -0.04817 0.03045 54 6PX 0.06172 -0.00305 0.00198 -0.01111 0.01030 55 6PY 0.01007 -0.05603 -0.00986 0.02518 -0.01320 56 6PZ -0.02158 -0.03598 -0.00035 0.00280 -0.00084 57 7D 0 0.04590 0.02836 -0.03358 -0.25213 0.06554 58 7D+1 -0.17509 0.02754 0.01144 0.03652 -0.02802 59 7D-1 -0.06397 0.12841 0.01355 -0.16374 0.04811 60 7D+2 -0.12697 0.06375 -0.01403 -0.02789 -0.08698 61 7D-2 0.07884 -0.00246 -0.09609 -0.02321 0.00663 62 8D 0 0.01420 0.00629 -0.01260 -0.08753 0.02235 63 8D+1 -0.06000 0.00841 0.00411 0.01026 -0.00934 64 8D-1 -0.02156 0.04437 0.00476 -0.05270 0.01503 65 8D+2 -0.04349 0.02181 -0.00544 -0.00953 -0.03054 66 8D-2 0.02709 -0.00071 -0.03411 -0.00713 0.00144 67 4 Cu 1S 0.00005 0.00003 -0.00072 0.00514 -0.00207 68 2S -0.00273 -0.00100 0.00629 -0.03862 0.01980 69 3S -0.00369 -0.00122 -0.01348 0.10620 -0.03761 70 4PX 0.00234 -0.00094 0.00084 0.00528 -0.00583 71 4PY 0.00050 -0.00097 0.00304 -0.01183 0.00404 72 4PZ -0.00119 -0.00235 0.00306 0.00231 0.00142 73 5PX 0.00365 -0.00216 -0.00810 0.00224 0.01568 74 5PY 0.00331 -0.00101 -0.00728 0.00561 0.00231 75 5PZ -0.00272 -0.00447 -0.01554 -0.00625 -0.00858 76 6PX 0.00160 -0.00122 0.00169 0.02721 -0.02118 77 6PY 0.00084 -0.00089 0.01201 -0.05678 0.01913 78 6PZ -0.00099 -0.00278 0.01001 0.00931 0.00359 79 7D 0 0.00050 -0.00673 -0.00640 0.06518 -0.02961 80 7D+1 -0.00682 0.01251 -0.01680 -0.01128 0.00539 81 7D-1 -0.01472 -0.01564 0.02153 0.02853 0.01326 82 7D+2 -0.01216 0.01306 -0.02931 0.06882 -0.00578 83 7D-2 0.01341 0.00141 -0.00897 0.08893 -0.06071 84 8D 0 -0.00019 -0.00381 -0.00217 0.02448 -0.01101 85 8D+1 -0.00391 0.00419 -0.00619 -0.00412 0.00231 86 8D-1 -0.00532 -0.00450 0.00775 0.01061 0.00485 87 8D+2 -0.00313 0.00444 -0.01083 0.02571 -0.00254 88 8D-2 0.00417 0.00142 -0.00356 0.03338 -0.02254 89 5 Cu 1S -0.00111 -0.00274 0.00183 0.00116 0.00079 90 2S 0.03626 0.08810 0.02479 0.09727 -0.01741 91 3S 0.02086 0.05250 0.10897 0.18592 0.00456 92 4PX 0.00415 0.00277 0.00246 -0.00366 -0.00799 93 4PY -0.00003 -0.00394 0.00627 0.00468 -0.00331 94 4PZ 0.00887 0.02196 0.00433 0.01811 -0.00252 95 5PX 0.00650 -0.01391 -0.00244 -0.00292 0.01969 96 5PY 0.00835 0.00429 -0.02089 0.00380 -0.00336 97 5PZ -0.02637 -0.05984 -0.03131 -0.06622 0.00129 98 6PX -0.01172 0.00551 0.02019 -0.01473 -0.02673 99 6PY -0.00278 0.01065 0.00292 0.00178 -0.02050 100 6PZ 0.02110 0.04398 -0.00597 -0.01513 0.00425 101 7D 0 0.06430 0.16581 0.02056 0.09685 0.00421 102 7D+1 0.04731 0.02690 0.04138 -0.05995 -0.11693 103 7D-1 0.00707 -0.03217 0.08966 0.06445 -0.04615 104 7D+2 0.01476 -0.00078 -0.03937 -0.01589 0.00876 105 7D-2 -0.00506 0.00232 -0.01769 -0.02693 -0.03789 106 8D 0 0.02470 0.06257 0.00690 0.03276 0.00202 107 8D+1 0.01641 0.01175 0.01563 -0.02059 -0.04316 108 8D-1 0.00103 -0.01336 0.03189 0.02043 -0.01621 109 8D+2 0.00626 0.00015 -0.01533 -0.00599 0.00498 110 8D-2 -0.00215 0.00169 -0.00607 -0.01174 -0.01450 111 6 Cu 1S 0.00002 0.00003 0.00049 -0.00353 0.00144 112 2S -0.00173 -0.00045 -0.02374 0.17194 -0.06795 113 3S 0.00234 0.00055 -0.01754 0.11671 -0.05473 114 4PX 0.01275 -0.00667 -0.00149 0.00376 -0.00056 115 4PY 0.00744 -0.00448 0.00014 -0.00552 0.00338 116 4PZ -0.00806 -0.01474 -0.00179 -0.00030 -0.00085 117 5PX 0.01054 -0.00406 0.00086 -0.06308 0.04444 118 5PY 0.00221 -0.00447 -0.02460 0.12807 -0.04805 119 5PZ -0.00535 -0.01038 -0.01444 -0.01857 -0.00462 120 6PX -0.00202 -0.00024 -0.04189 0.02345 0.06227 121 6PY 0.00022 0.00003 -0.02853 0.00107 0.03228 122 6PZ 0.00094 -0.00014 -0.07463 -0.02617 -0.04248 123 7D 0 -0.01691 0.05336 0.61539 0.37841 0.10230 124 7D+1 0.04974 -0.33131 -0.15047 0.19873 0.63925 125 7D-1 0.37615 0.48252 -0.21322 0.12753 0.21829 126 7D+2 0.43245 -0.33233 -0.10641 0.10608 -0.31686 127 7D-2 -0.35752 0.05760 -0.40662 0.28751 -0.06349 128 8D 0 -0.00579 0.01582 0.19480 0.12148 0.03193 129 8D+1 0.01480 -0.10768 -0.04674 0.06281 0.20260 130 8D-1 0.12208 0.15754 -0.06892 0.04038 0.06813 131 8D+2 0.14156 -0.10796 -0.03293 0.03503 -0.10186 132 8D-2 -0.11659 0.01962 -0.12946 0.09365 -0.02013 133 7 Cu 1S -0.00171 0.00244 -0.00191 0.00073 0.00103 134 2S 0.05573 -0.07837 -0.04707 0.08886 -0.01272 135 3S 0.03258 -0.04744 -0.14498 0.15706 0.02132 136 4PX -0.00773 0.01289 0.00751 -0.01618 -0.00218 137 4PY -0.00967 0.01417 -0.00049 -0.00520 0.00146 138 4PZ -0.00763 0.00568 0.00888 -0.00390 0.00781 139 5PX 0.02929 -0.03147 -0.03740 0.04056 0.01536 140 5PY 0.02765 -0.03512 -0.01137 0.03828 -0.00862 141 5PZ 0.00560 -0.02766 -0.02930 0.01585 -0.01044 142 6PX -0.02936 0.02827 -0.01659 -0.00010 -0.00944 143 6PY -0.01344 0.01416 -0.00333 0.01396 -0.00962 144 6PZ -0.00205 0.02465 0.01529 0.01902 0.02855 145 7D 0 -0.01066 0.05192 -0.01336 -0.06593 -0.09113 146 7D+1 0.05776 -0.05620 -0.11845 0.03816 -0.06022 147 7D-1 0.07006 -0.04796 -0.01799 -0.00191 -0.03788 148 7D+2 -0.00043 -0.00621 -0.04106 0.09007 0.04523 149 7D-2 0.06936 -0.12199 0.03145 0.03778 0.00554 150 8D 0 -0.00503 0.01825 -0.00488 -0.02503 -0.03343 151 8D+1 0.02009 -0.02127 -0.04291 0.01192 -0.02266 152 8D-1 0.02647 -0.01882 -0.00577 -0.00009 -0.01252 153 8D+2 -0.00044 -0.00079 -0.01264 0.02953 0.01767 154 8D-2 0.02737 -0.04662 0.01180 0.01215 0.00189 155 8 Cu 1S 0.00056 0.00010 0.00004 -0.00192 -0.00241 156 2S 0.08576 0.00934 0.00101 -0.02423 -0.03570 157 3S 0.22962 0.02766 0.02686 -0.25296 -0.03047 158 4PX -0.01199 -0.01096 -0.00215 0.00390 0.00298 159 4PY 0.00976 -0.00558 -0.00396 0.01490 -0.01409 160 4PZ 0.00584 -0.01595 -0.00188 -0.00901 0.00433 161 5PX 0.08161 0.00627 0.00617 -0.06155 -0.01217 162 5PY -0.00963 -0.00362 -0.00023 0.01762 0.03071 163 5PZ -0.04254 -0.01069 -0.00413 0.02857 -0.00543 164 6PX 0.01574 -0.02867 -0.00089 -0.01109 0.00089 165 6PY 0.06098 -0.01411 -0.00585 0.03045 -0.00715 166 6PZ -0.02469 -0.05553 -0.00318 -0.00731 0.00272 167 7D 0 -0.01218 -0.13663 -0.00199 0.00386 0.06181 168 7D+1 -0.00501 0.13872 0.02261 0.15749 -0.08449 169 7D-1 0.07063 -0.09463 -0.08045 0.14052 -0.05571 170 7D+2 0.01334 0.13842 0.05398 0.00446 0.05432 171 7D-2 -0.09671 0.02200 0.01290 -0.14567 0.16809 172 8D 0 -0.00450 -0.04649 -0.00121 0.00268 0.02137 173 8D+1 -0.00478 0.04696 0.00784 0.05524 -0.03003 174 8D-1 0.02366 -0.03245 -0.02753 0.04684 -0.01798 175 8D+2 0.00686 0.04754 0.01912 -0.00003 0.02074 176 8D-2 -0.03238 0.00745 0.00417 -0.04696 0.05728 177 9 C 1S -0.00090 -0.00032 0.00119 -0.00889 0.00318 178 2S 0.00226 0.00075 -0.00101 0.00812 -0.00236 179 3S 0.00226 0.00093 -0.01524 0.11043 -0.04318 180 4PX 0.02460 -0.01263 0.00818 -0.01557 -0.00505 181 4PY 0.01379 -0.00849 0.00137 0.02421 -0.01279 182 4PZ -0.01536 -0.02798 0.01241 0.00153 0.00715 183 5PX 0.02368 -0.01140 0.00923 -0.01674 -0.00543 184 5PY 0.01108 -0.00874 0.00149 0.02522 -0.01632 185 5PZ -0.01403 -0.02599 0.01400 0.00152 0.00886 186 10 O 1S 0.00007 0.00004 -0.00029 0.00217 -0.00079 187 2S -0.00034 -0.00015 0.00080 -0.00588 0.00215 188 3S 0.00061 0.00002 0.00172 -0.01285 0.00454 189 4PX -0.07568 0.03575 -0.01888 0.02280 0.01838 190 4PY -0.03334 0.02699 -0.00834 -0.02613 0.02006 191 4PZ 0.04421 0.08142 -0.03132 -0.00865 -0.01624 192 5PX -0.04569 0.02146 -0.01087 0.01356 0.01053 193 5PY -0.01974 0.01650 -0.00462 -0.01605 0.01222 194 5PZ 0.02655 0.04906 -0.01803 -0.00471 -0.00967 46 47 48 49 50 O O O O O EIGENVALUES -- -0.32136 -0.30924 -0.30751 -0.30749 -0.29897 1 1 Cu 1S -0.00061 0.00011 -0.00132 0.00146 -0.00192 2 2S 0.03248 -0.06677 -0.06169 0.06585 -0.02903 3 3S -0.01144 0.00500 -0.18200 0.19267 -0.05861 4 4PX 0.01070 -0.00400 -0.01200 -0.00034 -0.00382 5 4PY -0.01169 0.00294 -0.00583 0.00179 0.00083 6 4PZ 0.00262 -0.00139 0.01162 0.01664 0.00224 7 5PX -0.00159 0.01799 0.06079 -0.03778 0.00671 8 5PY -0.01568 0.00923 0.03145 -0.02461 0.00218 9 5PZ -0.00268 0.00945 -0.00516 -0.05488 0.01261 10 6PX 0.02623 0.03339 -0.02230 -0.00830 -0.02226 11 6PY -0.05073 -0.02200 0.02751 -0.04018 -0.01641 12 6PZ 0.00372 0.01098 0.03844 0.03040 0.06903 13 7D 0 -0.02516 -0.27674 0.13474 0.34833 -0.06568 14 7D+1 0.13553 0.21960 0.26032 0.12748 -0.20561 15 7D-1 -0.10117 0.12673 0.15233 0.09797 0.34044 16 7D+2 0.27320 -0.12165 -0.17762 -0.00393 0.07388 17 7D-2 -0.15169 0.04775 -0.16132 -0.04876 0.01286 18 8D 0 -0.00956 -0.09348 0.04572 0.11614 -0.02342 19 8D+1 0.04608 0.07555 0.08701 0.04406 -0.06881 20 8D-1 -0.03412 0.04244 0.04857 0.03231 0.11420 21 8D+2 0.09129 -0.03853 -0.05977 -0.00200 0.02442 22 8D-2 -0.05226 0.01597 -0.05485 -0.01420 0.00478 23 2 Cu 1S 0.00289 -0.00325 -0.00074 -0.00252 0.00211 24 2S 0.02076 -0.04923 0.01164 0.03566 0.03606 25 3S 0.06372 -0.15193 -0.01285 -0.04571 0.12055 26 4PX -0.00259 -0.00832 0.00575 0.00720 0.00689 27 4PY 0.00431 0.01235 0.00061 -0.00557 -0.00224 28 4PZ -0.00034 -0.00012 0.00455 -0.00443 -0.00135 29 5PX -0.00549 0.04545 -0.01213 -0.00043 -0.03179 30 5PY -0.02365 -0.02166 -0.01119 -0.01055 0.00159 31 5PZ 0.01293 -0.01788 -0.01572 0.01306 0.01319 32 6PX -0.03191 0.00485 0.02121 0.03065 -0.00420 33 6PY 0.02425 0.04218 0.01112 0.00949 0.03161 34 6PZ 0.00846 -0.01968 0.01121 -0.03021 -0.01097 35 7D 0 0.01611 0.05764 -0.04986 -0.07933 -0.00290 36 7D+1 0.06837 -0.02323 0.02799 -0.09856 -0.00663 37 7D-1 -0.02969 -0.11288 -0.04114 0.07431 0.11516 38 7D+2 -0.08487 -0.04929 0.08265 0.06305 0.17550 39 7D-2 0.02923 0.18719 -0.05827 -0.15977 -0.05524 40 8D 0 0.00731 0.02056 -0.01693 -0.02911 -0.00017 41 8D+1 0.02562 -0.00683 0.00886 -0.03735 -0.00360 42 8D-1 -0.00965 -0.03768 -0.01589 0.02315 0.03841 43 8D+2 -0.02964 -0.01653 0.02880 0.02126 0.06079 44 8D-2 0.01194 0.06438 -0.02054 -0.05443 -0.01658 45 3 Cu 1S -0.00063 0.00013 0.00192 0.00045 -0.00099 46 2S 0.03127 -0.06534 0.08912 0.01905 -0.01480 47 3S -0.01394 0.00847 0.25799 0.05663 -0.03103 48 4PX 0.00756 -0.00189 0.00367 -0.01902 -0.00434 49 4PY -0.01409 0.00440 0.00147 -0.01019 -0.00087 50 4PZ -0.00267 0.00179 -0.01056 -0.00025 0.00116 51 5PX 0.00600 -0.00066 -0.00606 0.03980 -0.00873 52 5PY -0.00986 -0.00361 0.00604 0.02320 -0.00657 53 5PZ 0.00991 -0.02081 0.08585 0.01475 -0.00508 54 6PX 0.02749 0.01792 0.03285 -0.04096 -0.07819 55 6PY -0.04999 -0.03447 -0.03160 -0.03316 -0.04744 56 6PZ 0.00593 -0.01739 0.01932 0.00908 0.00646 57 7D 0 -0.00111 0.23204 -0.00505 -0.08049 0.03425 58 7D+1 -0.16168 0.10116 -0.15246 0.42245 -0.01534 59 7D-1 0.30835 -0.06849 0.00201 0.23806 -0.02051 60 7D+2 -0.06794 -0.15670 0.12119 0.00900 0.41460 61 7D-2 -0.04274 -0.24906 0.16918 0.10055 -0.24749 62 8D 0 -0.00089 0.07946 0.00083 -0.02627 0.01199 63 8D+1 -0.05428 0.03305 -0.05013 0.14128 -0.00587 64 8D-1 0.10377 -0.02065 0.00003 0.07914 -0.00758 65 8D+2 -0.02380 -0.05308 0.04110 0.00100 0.13872 66 8D-2 -0.01585 -0.08397 0.05629 0.03495 -0.08344 67 4 Cu 1S 0.00026 0.00233 0.00002 0.00008 0.00004 68 2S 0.11590 -0.03671 0.00093 0.00057 0.00110 69 3S 0.14764 0.08152 0.00152 0.00383 0.00305 70 4PX -0.01188 0.00270 0.00123 -0.00477 0.00988 71 4PY 0.02243 -0.00487 0.00134 -0.00228 0.00501 72 4PZ -0.00233 0.00049 0.00524 0.00168 -0.00505 73 5PX 0.03963 0.00184 0.00387 -0.01259 -0.02627 74 5PY -0.07418 -0.00325 0.00270 -0.00750 -0.01392 75 5PZ 0.00743 0.00042 0.01468 0.00484 0.01355 76 6PX -0.01522 -0.00151 -0.00640 0.02285 0.05152 77 6PY 0.02874 0.00228 -0.00619 0.01125 0.02485 78 6PZ -0.00297 -0.00053 -0.02595 -0.00800 -0.02597 79 7D 0 -0.08581 -0.00056 -0.06130 -0.00689 0.01980 80 7D+1 0.01236 0.00049 -0.04167 -0.05527 0.06897 81 7D-1 -0.02438 0.00031 0.07706 0.00364 -0.06406 82 7D+2 -0.08434 -0.00142 -0.01480 0.08113 -0.16727 83 7D-2 -0.12476 -0.00001 0.03304 -0.05578 0.11473 84 8D 0 -0.03251 -0.00070 -0.02202 -0.00240 0.00748 85 8D+1 0.00464 0.00027 -0.01401 -0.02002 0.02736 86 8D-1 -0.00918 -0.00004 0.02604 0.00054 -0.02098 87 8D+2 -0.03187 -0.00099 -0.00462 0.02762 -0.05950 88 8D-2 -0.04728 -0.00074 0.01180 -0.01897 0.04046 89 5 Cu 1S 0.00253 -0.00319 0.00262 0.00058 -0.00068 90 2S 0.02312 -0.04911 -0.03569 -0.00827 -0.01178 91 3S 0.05455 -0.15105 0.05098 0.01004 -0.03953 92 4PX -0.00182 -0.00694 -0.00284 -0.00693 0.00550 93 4PY 0.00416 0.01276 0.00736 -0.00144 0.00470 94 4PZ -0.00015 -0.00306 -0.00676 -0.00092 -0.00247 95 5PX 0.00741 0.01947 -0.00875 0.01910 -0.01431 96 5PY -0.01799 -0.03009 0.00738 0.01254 -0.01233 97 5PZ -0.01677 0.03897 0.00963 0.00040 0.01205 98 6PX -0.01638 -0.01601 0.00175 -0.02095 0.00296 99 6PY 0.02927 0.03628 -0.00028 -0.00988 -0.01033 100 6PZ -0.02064 0.02613 -0.04552 -0.00800 -0.00405 101 7D 0 -0.06889 0.09087 -0.02917 0.00150 -0.03701 102 7D+1 -0.04424 -0.08662 -0.09801 -0.06429 0.10375 103 7D-1 0.07082 0.18479 0.17851 0.01225 0.14006 104 7D+2 -0.00398 0.02022 0.06457 -0.06531 0.07288 105 7D-2 0.00846 0.05926 0.09090 0.07136 -0.06390 106 8D 0 -0.02481 0.03032 -0.01322 -0.00032 -0.01343 107 8D+1 -0.01621 -0.02975 -0.03397 -0.02152 0.03532 108 8D-1 0.02541 0.06289 0.05997 0.00406 0.04730 109 8D+2 0.00007 0.00778 0.02424 -0.02308 0.02480 110 8D-2 0.00530 0.02150 0.03353 0.02594 -0.02226 111 6 Cu 1S -0.00026 0.00148 -0.00003 -0.00004 -0.00002 112 2S 0.04022 0.08105 0.00069 0.00252 0.00068 113 3S -0.23204 0.31877 -0.00204 0.00234 0.00000 114 4PX -0.01581 0.00583 0.00053 -0.00285 0.00030 115 4PY 0.03068 -0.01072 0.00096 -0.00098 0.00026 116 4PZ -0.00359 0.00104 0.00287 0.00094 -0.00014 117 5PX 0.08930 -0.07767 0.00984 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157 3S -0.00044 0.01030 -0.07969 -0.25391 0.08420 158 4PX 0.00359 -0.00042 0.01246 0.00471 -0.00046 159 4PY -0.01455 0.00484 0.00795 0.00090 -0.00434 160 4PZ 0.00373 -0.00147 0.01537 -0.01111 0.00101 161 5PX 0.01674 -0.01483 -0.04001 -0.05554 0.00979 162 5PY -0.00877 -0.00859 -0.02404 -0.02576 0.00821 163 5PZ -0.00600 0.01161 -0.02077 0.05950 -0.01158 164 6PX 0.02812 0.00257 0.01510 -0.03972 -0.01074 165 6PY -0.04968 -0.03803 0.02778 0.02597 0.00835 166 6PZ 0.00375 0.01474 0.04476 -0.00752 -0.01907 167 7D 0 0.00003 -0.18061 0.35564 -0.25441 -0.01157 168 7D+1 0.02381 -0.29198 -0.18733 -0.04562 0.10062 169 7D-1 -0.21642 -0.11887 -0.06300 -0.03966 -0.16683 170 7D+2 -0.22510 0.05640 -0.12708 -0.00254 -0.13468 171 7D-2 0.16152 -0.13477 -0.24710 -0.08568 -0.02145 172 8D 0 -0.00100 -0.06070 0.11918 -0.08502 -0.00278 173 8D+1 0.00770 -0.09910 -0.06097 -0.01360 0.03500 174 8D-1 -0.07341 -0.04193 -0.02266 -0.01269 -0.05560 175 8D+2 -0.07661 0.01806 -0.04178 -0.00300 -0.04563 176 8D-2 0.05324 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100 6PZ -0.01108 0.00539 0.00131 -0.01004 -0.00220 101 7D 0 -0.02570 -0.04942 0.04352 -0.04485 -0.06201 102 7D+1 -0.13360 -0.01787 -0.24011 -0.04393 0.21742 103 7D-1 0.13831 0.05068 -0.14321 -0.15060 0.08250 104 7D+2 -0.08812 -0.07898 -0.14012 -0.05529 0.18318 105 7D-2 -0.03617 -0.10623 0.06598 0.04865 -0.08940 106 8D 0 -0.01109 -0.01743 0.01478 -0.01615 -0.02104 107 8D+1 -0.04522 -0.00572 -0.08156 -0.01421 0.07196 108 8D-1 0.04610 0.01641 -0.04850 -0.05066 0.02698 109 8D+2 -0.03069 -0.02714 -0.04644 -0.01894 0.06112 110 8D-2 -0.01333 -0.03665 0.02163 0.01563 -0.03031 111 6 Cu 1S -0.00001 -0.00216 0.00000 0.00001 0.00003 112 2S 0.00046 0.02472 -0.00001 -0.00031 -0.00073 113 3S 0.00002 -0.10987 0.00003 0.00063 0.00019 114 4PX -0.00026 -0.01033 -0.00011 -0.00334 0.00722 115 4PY -0.00014 0.02064 -0.00008 -0.00271 0.00321 116 4PZ -0.00055 -0.00272 -0.00014 -0.00807 -0.00426 117 5PX 0.00478 0.05027 0.00027 0.00067 -0.00168 118 5PY 0.00385 -0.09874 0.00022 0.00122 -0.00030 119 5PZ 0.01282 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0.04006 -0.00001 -0.00018 -0.00046 179 3S 0.00046 0.06879 -0.00002 -0.00029 -0.00096 180 4PX -0.00438 -0.02608 0.00016 0.00413 -0.00822 181 4PY -0.00351 0.05237 0.00009 0.00298 -0.00420 182 4PZ -0.01226 -0.00593 0.00024 0.00980 0.00510 183 5PX -0.00108 -0.00251 0.00002 0.00246 -0.00498 184 5PY -0.00094 0.00400 0.00002 0.00188 -0.00262 185 5PZ -0.00328 0.00007 0.00009 0.00575 0.00301 186 10 O 1S 0.00001 0.00397 0.00000 -0.00002 -0.00003 187 2S -0.00002 -0.01201 0.00000 0.00005 0.00010 188 3S -0.00013 -0.01392 0.00000 0.00005 -0.00005 189 4PX 0.00720 0.02128 -0.00028 -0.00736 0.01504 190 4PY 0.00592 -0.04151 -0.00017 -0.00560 0.00672 191 4PZ 0.02039 0.00393 -0.00042 -0.01756 -0.00893 192 5PX 0.00396 0.00664 -0.00015 -0.00433 0.00888 193 5PY 0.00323 -0.01230 -0.00010 -0.00337 0.00386 194 5PZ 0.01122 0.00075 -0.00023 -0.01033 -0.00521 56 57 58 59 60 O O O O O EIGENVALUES -- -0.28481 -0.28474 -0.27424 -0.27422 -0.26738 1 1 Cu 1S 0.00062 0.00090 0.00035 -0.00090 0.00000 2 2S 0.03372 0.04559 0.00315 -0.00694 -0.00015 3 3S 0.04093 0.05803 0.03225 -0.07872 -0.00049 4 4PX 0.00430 0.00274 -0.00231 -0.00343 -0.00523 5 4PY 0.00149 0.00106 -0.00075 -0.00111 -0.00170 6 4PZ -0.00170 0.00430 0.00765 0.00171 0.01157 7 5PX -0.01376 -0.02884 0.00536 0.02835 0.03136 8 5PY -0.00128 -0.00433 0.00359 0.00268 0.01017 9 5PZ -0.01879 -0.00508 -0.03572 -0.00179 -0.06932 10 6PX 0.06298 0.03395 -0.04389 0.05490 0.02651 11 6PY -0.02898 -0.05698 0.01157 -0.04973 0.00862 12 6PZ -0.04358 0.05615 0.03539 0.03853 -0.05863 13 7D 0 -0.16384 -0.18643 -0.10513 0.09459 -0.17670 14 7D+1 0.13119 0.10410 -0.11119 0.08540 -0.12469 15 7D-1 -0.22370 0.02836 0.08033 -0.11012 -0.15832 16 7D+2 -0.03470 0.03464 -0.13122 0.45684 0.05251 17 7D-2 -0.16744 -0.36997 0.02741 -0.07564 0.10281 18 8D 0 -0.05406 -0.06270 -0.03456 0.03134 -0.05767 19 8D+1 0.04358 0.03458 -0.03606 0.02734 -0.04087 20 8D-1 -0.07152 0.00931 0.02606 -0.03596 -0.05119 21 8D+2 -0.01240 0.00991 -0.04281 0.14883 0.01729 22 8D-2 -0.05498 -0.12019 0.00887 -0.02426 0.03336 23 2 Cu 1S 0.00101 -0.00230 0.00097 0.00122 0.00001 24 2S -0.02100 0.04781 0.00493 0.00633 -0.00015 25 3S 0.00107 -0.00238 0.06081 0.07647 -0.00005 26 4PX -0.00319 0.00446 0.00149 0.00116 -0.00178 27 4PY -0.00265 0.00388 -0.00244 -0.00351 -0.00124 28 4PZ 0.00025 -0.00543 0.00103 0.00003 -0.00303 29 5PX 0.00351 -0.00763 -0.02049 -0.00688 -0.00120 30 5PY 0.00182 -0.00347 -0.01714 -0.00816 -0.00096 31 5PZ -0.00239 0.00602 -0.00489 0.02643 -0.00215 32 6PX -0.02254 -0.00859 -0.00281 -0.02738 -0.00669 33 6PY -0.03565 0.03779 0.02196 0.01069 -0.00476 34 6PZ -0.02952 -0.03596 0.02271 -0.01256 -0.01155 35 7D 0 0.04661 0.08493 0.21220 -0.07135 -0.20068 36 7D+1 0.04174 -0.01507 0.07774 0.17458 -0.08711 37 7D-1 -0.09635 -0.02576 0.06583 0.20622 0.26377 38 7D+2 0.01766 0.09020 0.02520 0.05637 -0.13823 39 7D-2 -0.09640 0.05444 -0.14429 0.01689 0.17139 40 8D 0 0.01608 0.03038 0.07027 -0.02217 -0.06743 41 8D+1 0.01400 -0.00540 0.02752 0.05925 -0.02903 42 8D-1 -0.03315 -0.00831 0.02201 0.06862 0.08828 43 8D+2 0.00523 0.03194 0.00797 0.01757 -0.04617 44 8D-2 -0.03388 0.01989 -0.04685 0.00608 0.05750 45 3 Cu 1S -0.00110 0.00013 -0.00095 0.00015 0.00001 46 2S -0.05557 0.00518 -0.00735 0.00150 0.00010 47 3S -0.07083 0.00760 -0.08353 0.01423 0.00070 48 4PX -0.00065 -0.00379 -0.00129 -0.00737 0.01128 49 4PY 0.00135 -0.00218 0.00016 -0.00407 0.00588 50 4PZ 0.00538 -0.00010 0.00266 0.00028 -0.00117 51 5PX 0.00324 -0.01286 0.00944 0.03197 -0.06756 52 5PY -0.01574 -0.00450 -0.01021 0.01882 -0.03535 53 5PZ -0.03123 0.00445 -0.02337 0.00055 0.00708 54 6PX -0.04698 -0.06175 0.02775 -0.05036 -0.05717 55 6PY 0.07656 -0.04335 -0.07599 -0.01302 -0.03000 56 6PZ 0.02254 0.00446 -0.03082 0.00959 0.00600 57 7D 0 0.15890 -0.02822 0.03559 0.00478 -0.04493 58 7D+1 0.08614 0.06104 -0.24859 -0.02767 0.24980 59 7D-1 -0.17387 0.07651 0.43663 -0.09486 0.13391 60 7D+2 0.27536 0.14730 0.04519 0.05881 0.05027 61 7D-2 0.33752 -0.14203 0.12304 -0.07414 -0.00480 62 8D 0 0.05085 -0.00893 0.01145 0.00162 -0.01463 63 8D+1 0.02692 0.01897 -0.08099 -0.00912 0.08143 64 8D-1 -0.05549 0.02423 0.14200 -0.03097 0.04360 65 8D+2 0.09081 0.04724 0.01517 0.01898 0.01594 66 8D-2 0.11197 -0.04614 0.04076 -0.02423 -0.00127 67 4 Cu 1S 0.00001 0.00000 -0.00001 0.00000 0.00000 68 2S 0.00107 -0.00125 0.00047 0.00052 0.00000 69 3S 0.00220 -0.00197 0.00065 0.00088 -0.00001 70 4PX -0.00142 -0.00919 0.00003 0.00067 -0.00001 71 4PY -0.00162 -0.00494 0.00001 0.00043 0.00000 72 4PZ -0.01041 0.00205 -0.00081 0.00007 0.00003 73 5PX 0.00300 0.01768 -0.00066 -0.00667 -0.00001 74 5PY 0.00278 0.00988 0.00013 -0.00399 0.00000 75 5PZ 0.02019 -0.00396 0.00781 -0.00046 -0.00001 76 6PX 0.00393 0.02640 0.00377 0.03427 -0.00003 77 6PY 0.00470 0.01373 -0.00160 0.01874 -0.00001 78 6PZ 0.02976 -0.00589 -0.03898 0.00246 0.00005 79 7D 0 -0.11148 -0.02031 -0.04263 0.00841 0.00045 80 7D+1 0.13907 0.15462 -0.07546 -0.00576 -0.00002 81 7D-1 -0.27648 0.14756 0.12458 -0.01228 0.00060 82 7D+2 0.11269 0.23619 0.00863 0.12499 -0.00019 83 7D-2 0.06464 -0.15326 -0.00691 -0.08611 -0.00033 84 8D 0 -0.03927 -0.00694 -0.01518 0.00320 0.00016 85 8D+1 0.04618 0.05369 -0.02489 -0.00327 -0.00001 86 8D-1 -0.09221 0.05027 0.04005 -0.00468 0.00020 87 8D+2 0.03821 0.07840 0.00329 0.04053 -0.00007 88 8D-2 0.02258 -0.05077 -0.00160 -0.02823 -0.00011 89 5 Cu 1S -0.00256 0.00027 -0.00158 0.00023 0.00000 90 2S 0.05104 -0.00481 -0.00908 0.00107 -0.00007 91 3S -0.00471 0.00188 -0.09930 0.01388 0.00026 92 4PX -0.00074 -0.00205 -0.00226 -0.00049 0.00327 93 4PY 0.00249 -0.00134 0.00400 -0.00109 0.00172 94 4PZ 0.00819 -0.00059 0.00001 0.00006 -0.00033 95 5PX -0.00036 0.00038 0.00121 0.02199 0.00242 96 5PY -0.00149 0.00036 0.01136 0.00998 0.00138 97 5PZ -0.01060 0.00072 0.02863 -0.00628 -0.00029 98 6PX -0.02408 -0.04271 0.01039 -0.02932 0.01235 99 6PY 0.03975 -0.02793 -0.02677 -0.01073 0.00658 100 6PZ 0.02659 0.00156 0.01544 0.00057 -0.00137 101 7D 0 0.08815 -0.00089 0.18879 -0.06484 0.02422 102 7D+1 -0.00222 -0.06071 0.00374 0.21677 -0.15814 103 7D-1 0.00011 -0.01635 0.16463 0.07675 -0.04563 104 7D+2 0.07427 0.10516 -0.10831 -0.05411 0.29849 105 7D-2 0.08098 -0.09400 -0.11070 0.09517 -0.21983 106 8D 0 0.03125 -0.00031 0.06448 -0.02157 0.00815 107 8D+1 -0.00087 -0.02149 0.00211 0.07062 -0.05322 108 8D-1 0.00001 -0.00602 0.05341 0.02502 -0.01543 109 8D+2 0.02658 0.03570 -0.03666 -0.01793 0.09990 110 8D-2 0.02946 -0.03235 -0.03804 0.03173 -0.07360 111 6 Cu 1S 0.00005 -0.00008 0.00004 0.00005 0.00000 112 2S -0.00134 0.00162 -0.00163 -0.00124 0.00000 113 3S 0.00143 -0.00124 0.00019 0.00014 0.00003 114 4PX -0.00266 -0.01942 0.00253 0.02150 0.00008 115 4PY -0.00401 -0.00951 -0.00135 0.01146 0.00005 116 4PZ -0.02139 0.00411 -0.02423 0.00157 0.00002 117 5PX 0.01121 0.07780 -0.01384 -0.12154 -0.00034 118 5PY 0.01528 0.03992 0.00602 -0.06623 -0.00018 119 5PZ 0.08695 -0.01684 0.13759 -0.00845 -0.00006 120 6PX 0.00697 0.04939 0.00112 0.01274 0.00002 121 6PY 0.00991 0.02483 -0.00011 0.00751 0.00002 122 6PZ 0.05521 -0.01061 -0.01505 0.00095 0.00009 123 7D 0 0.08471 -0.00206 0.05108 -0.00748 -0.00041 124 7D+1 0.11708 -0.05970 0.11535 -0.00582 -0.00001 125 7D-1 -0.19817 0.02048 -0.19898 0.01355 0.00078 126 7D+2 0.03157 0.20071 -0.00765 -0.19594 -0.00041 127 7D-2 -0.03554 -0.13684 0.01636 0.13022 0.00040 128 8D 0 0.02327 -0.00076 0.01523 -0.00221 -0.00012 129 8D+1 0.03630 -0.01520 0.03559 -0.00265 -0.00001 130 8D-1 -0.06214 0.00816 -0.06220 0.00380 0.00024 131 8D+2 0.01084 0.06231 -0.00215 -0.06101 -0.00013 132 8D-2 -0.00963 -0.04224 0.00535 0.04037 0.00012 133 7 Cu 1S 0.00149 0.00210 0.00056 -0.00150 -0.00001 134 2S -0.03075 -0.04213 0.00278 -0.00839 0.00020 135 3S 0.00108 0.00391 0.03435 -0.09397 -0.00026 136 4PX 0.00520 0.00547 0.00060 -0.00247 -0.00152 137 4PY 0.00156 0.00173 -0.00153 0.00357 -0.00049 138 4PZ 0.00050 0.00431 0.00103 -0.00021 0.00334 139 5PX -0.00548 -0.00673 0.01878 -0.02148 -0.00112 140 5PY -0.00310 -0.00404 0.00555 -0.00592 -0.00037 141 5PZ -0.00260 -0.00399 -0.01647 -0.02051 0.00239 142 6PX 0.04275 0.02380 -0.01340 -0.00068 -0.00574 143 6PY -0.00933 -0.02388 0.00740 -0.03149 -0.00190 144 6PZ -0.02785 0.04050 0.02736 0.00747 0.01249 145 7D 0 0.02178 -0.08389 0.21801 -0.07542 0.17601 146 7D+1 0.07481 -0.05286 0.07401 0.26454 0.24678 147 7D-1 -0.08629 0.02095 0.01091 0.04482 -0.21574 148 7D+2 -0.07929 -0.00416 -0.12979 0.08479 -0.16008 149 7D-2 -0.04738 -0.10366 -0.04337 -0.01069 0.04837 150 8D 0 0.00719 -0.02999 0.07215 -0.02687 0.05910 151 8D+1 0.02612 -0.01804 0.02352 0.08863 0.08275 152 8D-1 -0.02934 0.00661 0.00263 0.01574 -0.07205 153 8D+2 -0.02773 -0.00205 -0.04234 0.02708 -0.05365 154 8D-2 -0.01752 -0.03676 -0.01432 -0.00242 0.01609 155 8 Cu 1S 0.00042 -0.00098 0.00059 0.00073 0.00000 156 2S 0.02337 -0.05237 0.00507 0.00619 0.00003 157 3S 0.02862 -0.06563 0.05404 0.06672 -0.00018 158 4PX -0.00346 0.00251 0.00194 -0.00391 -0.00606 159 4PY -0.00260 0.00198 0.00132 -0.00284 -0.00419 160 4PZ -0.00195 -0.00458 0.00637 -0.00303 -0.01041 161 5PX 0.00196 -0.01982 -0.00526 0.02106 0.03631 162 5PY 0.00498 -0.02174 0.00142 0.02150 0.02528 163 5PZ -0.01791 0.01391 -0.03267 0.00726 0.06259 164 6PX -0.02471 -0.03253 0.01404 -0.02156 0.03069 165 6PY -0.05943 0.06994 0.06437 0.05251 0.02143 166 6PZ -0.04603 -0.04774 0.01492 -0.04871 0.05297 167 7D 0 -0.12042 0.18642 -0.14399 -0.06385 0.22201 168 7D+1 0.10646 0.04247 -0.05768 -0.05862 -0.12446 169 7D-1 -0.22778 0.15710 0.19530 0.14463 0.02128 170 7D+2 -0.02804 0.37827 0.11929 0.18511 -0.10319 171 7D-2 -0.09583 0.14882 -0.20192 -0.33418 -0.09732 172 8D 0 -0.03912 0.06247 -0.04728 -0.02108 0.07246 173 8D+1 0.03332 0.01513 -0.01897 -0.01946 -0.04036 174 8D-1 -0.07393 0.05166 0.06329 0.04679 0.00657 175 8D+2 -0.00957 0.12253 0.03873 0.05999 -0.03337 176 8D-2 -0.03220 0.05005 -0.06594 -0.10910 -0.03189 177 9 C 1S 0.00041 -0.00051 0.00028 0.00026 0.00000 178 2S -0.00064 0.00076 -0.00044 -0.00044 0.00000 179 3S -0.00302 0.00416 -0.00249 -0.00221 0.00000 180 4PX 0.00461 0.02894 -0.00346 -0.03124 -0.00009 181 4PY 0.00503 0.01517 0.00179 -0.01661 -0.00005 182 4PZ 0.03265 -0.00626 0.03534 -0.00240 -0.00009 183 5PX -0.00034 -0.00296 0.00013 -0.00227 -0.00001 184 5PY -0.00096 -0.00102 -0.00015 -0.00157 -0.00001 185 5PZ -0.00329 0.00045 0.00297 -0.00039 -0.00005 186 10 O 1S -0.00008 0.00008 -0.00006 -0.00004 0.00000 187 2S 0.00017 -0.00010 0.00014 0.00007 0.00000 188 3S 0.00059 -0.00086 0.00032 0.00030 0.00000 189 4PX -0.00695 -0.04752 0.00560 0.04795 0.00014 190 4PY -0.00905 -0.02312 -0.00334 0.02454 0.00008 191 4PZ -0.05261 0.00998 -0.05373 0.00373 0.00013 192 5PX -0.00329 -0.02260 0.00289 0.02529 0.00007 193 5PY -0.00421 -0.01122 -0.00176 0.01301 0.00004 194 5PZ -0.02500 0.00484 -0.02841 0.00202 0.00007 61 62 63 64 65 O O O O O EIGENVALUES -- -0.26520 -0.26518 -0.26387 -0.26252 -0.26249 1 1 Cu 1S 0.00115 0.00048 0.00063 -0.00129 -0.00188 2 2S 0.00221 0.00102 0.02455 -0.00389 -0.00608 3 3S 0.04367 0.01798 0.00978 -0.05539 -0.07912 4 4PX -0.01375 0.00184 -0.01228 -0.00251 -0.00878 5 4PY 0.00699 0.00538 0.00513 0.00771 0.00959 6 4PZ 0.00219 -0.01603 -0.00476 -0.00651 0.00192 7 5PX 0.06360 -0.00718 0.05416 0.01702 0.05008 8 5PY -0.04177 -0.02823 -0.03265 -0.02866 -0.03377 9 5PZ -0.01011 0.07090 0.01955 0.03599 -0.00471 10 6PX 0.01798 0.00033 0.02406 0.02302 0.04097 11 6PY -0.02291 -0.01231 -0.02148 -0.01341 -0.01736 12 6PZ -0.00275 0.01543 0.00831 0.01846 0.00950 13 7D 0 0.00193 0.06611 0.03601 0.07201 0.08217 14 7D+1 0.04597 0.06159 -0.01484 0.06040 0.02485 15 7D-1 -0.00659 0.06687 0.02987 -0.07093 0.01355 16 7D+2 0.12763 0.03750 0.00392 0.12727 0.23321 17 7D-2 0.10052 -0.00074 0.08855 0.06246 0.04803 18 8D 0 0.00045 0.01972 0.01002 0.02342 0.02493 19 8D+1 0.01530 0.01832 -0.00358 0.02017 0.00818 20 8D-1 -0.00201 0.02229 0.00948 -0.02141 0.00339 21 8D+2 0.03928 0.01237 0.00112 0.04055 0.07461 22 8D-2 0.03228 -0.00022 0.02708 0.01883 0.01526 23 2 Cu 1S 0.00012 0.00087 -0.00118 0.00125 -0.00262 24 2S -0.00257 -0.01802 0.04147 -0.02055 0.04280 25 3S 0.00376 0.02931 0.01707 0.03577 -0.07636 26 4PX -0.00095 -0.00182 0.00480 -0.00185 0.00485 27 4PY -0.00058 -0.00076 -0.00025 0.00006 0.00059 28 4PZ -0.00097 0.00159 -0.00270 0.00207 -0.00259 29 5PX -0.01351 -0.00763 -0.01214 -0.01061 0.00658 30 5PY -0.00595 0.02258 -0.00449 -0.01044 0.01081 31 5PZ -0.02175 -0.00063 0.00871 -0.00570 -0.01591 32 6PX -0.00210 0.00451 -0.00960 -0.01002 -0.02018 33 6PY -0.00094 0.00841 -0.00255 -0.01604 0.00495 34 6PZ -0.00547 -0.00511 0.00656 -0.02908 -0.01003 35 7D 0 0.14307 0.27679 0.24671 0.35546 0.14514 36 7D+1 -0.15718 0.04240 0.29238 0.00279 0.07922 37 7D-1 0.14952 -0.02420 0.21823 -0.27618 -0.17075 38 7D+2 -0.14580 0.16560 0.07026 0.15408 -0.05477 39 7D-2 0.05380 0.47512 0.15453 -0.24025 -0.14006 40 8D 0 0.04590 0.09138 0.08077 0.11580 0.04703 41 8D+1 -0.05190 0.01326 0.09596 0.00058 0.02732 42 8D-1 0.05009 -0.00857 0.07200 -0.09092 -0.05461 43 8D+2 -0.04825 0.05483 0.02329 0.05068 -0.01799 44 8D-2 0.01866 0.15703 0.05013 -0.07757 -0.04726 45 3 Cu 1S -0.00099 0.00075 0.00063 0.00228 -0.00019 46 2S -0.00195 0.00160 0.02457 0.00686 -0.00098 47 3S -0.03743 0.02827 0.00980 0.09710 -0.00729 48 4PX 0.01415 0.00841 -0.00457 0.00646 -0.00672 49 4PY -0.00531 0.01417 0.01030 -0.01369 -0.00212 50 4PZ -0.00575 0.00247 0.00820 -0.00068 0.00064 51 5PX -0.06718 -0.03411 0.02447 -0.02638 0.03310 52 5PY 0.03126 -0.06868 -0.05244 0.06054 0.01122 53 5PZ 0.02207 -0.00832 -0.03017 0.02072 -0.00451 54 6PX -0.02082 -0.00293 0.01352 -0.01769 0.01054 55 6PY 0.01700 -0.02305 -0.02829 0.04227 0.00104 56 6PZ 0.00098 0.00117 -0.00952 0.03025 -0.00323 57 7D 0 -0.11156 0.06532 0.05385 -0.10114 0.00664 58 7D+1 0.08068 0.04906 0.01943 0.10527 -0.00703 59 7D-1 -0.04381 0.09592 -0.03320 -0.20342 0.02763 60 7D+2 -0.01157 0.04271 0.04555 -0.06952 0.07703 61 7D-2 -0.05811 0.03400 0.05952 -0.15046 -0.03435 62 8D 0 -0.03566 0.02115 0.01727 -0.03235 0.00243 63 8D+1 0.02447 0.01506 0.00613 0.03358 -0.00392 64 8D-1 -0.01346 0.02963 -0.01003 -0.06551 0.00789 65 8D+2 -0.00255 0.01459 0.01330 -0.02155 0.02370 66 8D-2 -0.01867 0.00955 0.01725 -0.04702 -0.01069 67 4 Cu 1S -0.00002 0.00001 0.00313 -0.00001 0.00000 68 2S 0.00032 0.00004 -0.03389 0.00020 -0.00036 69 3S -0.00072 0.00072 0.12602 -0.00022 -0.00086 70 4PX 0.00251 0.00304 0.00222 0.00046 0.00375 71 4PY 0.00171 0.00134 -0.00408 0.00068 0.00190 72 4PZ 0.00330 -0.00302 0.00043 0.00418 -0.00072 73 5PX 0.00842 0.01020 0.01562 0.00023 0.00188 74 5PY 0.00578 0.00435 -0.02897 0.00036 0.00118 75 5PZ 0.01107 -0.01008 0.00282 0.00218 -0.00041 76 6PX 0.00897 0.01079 0.00346 0.00177 0.01560 77 6PY 0.00597 0.00468 -0.00660 0.00272 0.00814 78 6PZ 0.01160 -0.01061 0.00083 0.01736 -0.00320 79 7D 0 0.00321 0.00686 0.07184 0.11849 0.01671 80 7D+1 -0.08817 0.02551 -0.01029 -0.06420 -0.14418 81 7D-1 0.11145 -0.12989 0.02002 0.14902 -0.10485 82 7D+2 -0.11925 -0.10317 0.06814 -0.07552 -0.11672 83 7D-2 0.04768 0.09041 0.10497 -0.06410 0.06984 84 8D 0 0.00253 0.00141 0.02371 0.03926 0.00558 85 8D+1 -0.02890 0.00662 -0.00338 -0.02186 -0.04797 86 8D-1 0.03516 -0.04220 0.00660 0.05049 -0.03508 87 8D+2 -0.03834 -0.03243 0.02247 -0.02533 -0.03969 88 8D-2 0.01438 0.02905 0.03461 -0.02130 0.02382 89 5 Cu 1S 0.00067 -0.00051 -0.00121 -0.00291 0.00024 90 2S -0.01473 0.01142 0.04142 0.04736 -0.00420 91 3S 0.02181 -0.01670 0.01680 -0.08290 0.00679 92 4PX -0.00087 -0.00094 0.00129 0.00108 0.00067 93 4PY -0.00060 -0.00038 -0.00141 -0.00076 0.00049 94 4PZ -0.00196 0.00167 0.00517 0.00597 -0.00061 95 5PX -0.02283 -0.01164 -0.00129 -0.00424 -0.01245 96 5PY 0.00939 -0.02245 -0.00096 0.00884 -0.00762 97 5PZ 0.00226 0.00122 -0.01539 0.01835 -0.00016 98 6PX -0.00505 -0.00230 -0.00110 -0.01056 -0.03230 99 6PY 0.00371 -0.00538 -0.00059 0.01141 -0.01894 100 6PZ 0.00745 -0.00522 -0.01194 -0.00977 0.00426 101 7D 0 0.19470 -0.11357 -0.19205 -0.10370 0.06826 102 7D+1 -0.18736 -0.04804 -0.06399 -0.07363 -0.34211 103 7D-1 0.10451 -0.20931 -0.03063 0.04880 -0.14349 104 7D+2 0.07794 -0.31056 0.24275 -0.01241 0.35003 105 7D-2 0.39149 -0.15386 0.35440 -0.06983 -0.27495 106 8D 0 0.06481 -0.03819 -0.06326 -0.03607 0.02239 107 8D+1 -0.06105 -0.01488 -0.02069 -0.02360 -0.11126 108 8D-1 0.03504 -0.06883 -0.01069 0.01448 -0.04644 109 8D+2 0.02510 -0.10308 0.07962 -0.00402 0.11456 110 8D-2 0.12951 -0.05011 0.11613 -0.02301 -0.08989 111 6 Cu 1S 0.00001 -0.00005 -0.00155 -0.00003 0.00004 112 2S -0.00012 0.00044 0.01312 -0.00024 0.00006 113 3S 0.00037 -0.00053 -0.14780 0.00008 0.00029 114 4PX -0.00356 -0.00426 -0.00013 -0.00139 -0.01103 115 4PY -0.00236 -0.00187 0.00001 -0.00193 -0.00565 116 4PZ -0.00463 0.00422 -0.00005 -0.01235 0.00214 117 5PX 0.01124 0.01281 0.02218 0.00810 0.06426 118 5PY 0.00753 0.00631 -0.04081 0.01132 0.03357 119 5PZ 0.01481 -0.01320 0.00439 0.07220 -0.01255 120 6PX -0.01939 -0.02454 -0.00103 0.00824 0.06680 121 6PY -0.01278 -0.01162 0.00412 0.01118 0.03525 122 6PZ -0.02446 0.02406 -0.00140 0.07449 -0.01340 123 7D 0 -0.02679 0.00942 0.03062 0.05794 0.00709 124 7D+1 0.05845 0.01291 -0.00486 -0.01970 -0.06575 125 7D-1 -0.05066 0.07961 0.00864 0.05093 -0.04340 126 7D+2 0.06666 0.04516 0.03130 -0.03083 -0.03609 127 7D-2 -0.01115 -0.05014 0.04552 -0.02954 0.02053 128 8D 0 -0.00815 0.00293 0.00903 0.01513 0.00191 129 8D+1 0.01739 0.00411 -0.00140 -0.00589 -0.01732 130 8D-1 -0.01487 0.02365 0.00251 0.01465 -0.01170 131 8D+2 0.01972 0.01326 0.00921 -0.00840 -0.01070 132 8D-2 -0.00315 -0.01481 0.01345 -0.00775 0.00620 133 7 Cu 1S -0.00077 -0.00034 -0.00119 0.00167 0.00240 134 2S 0.01684 0.00746 0.04138 -0.02728 -0.03941 135 3S -0.02541 -0.01070 0.01748 0.04681 0.06823 136 4PX -0.00161 -0.00135 -0.00285 0.00190 0.00335 137 4PY -0.00105 -0.00067 -0.00431 0.00233 0.00358 138 4PZ -0.00149 0.00078 -0.00194 0.00200 0.00148 139 5PX 0.01669 -0.00465 0.01187 0.01546 0.01217 140 5PY -0.01656 -0.01059 0.00798 0.00229 -0.00008 141 5PZ -0.00619 0.02317 0.00659 -0.00599 0.01465 142 6PX 0.01055 0.00187 0.00883 0.01281 -0.00815 143 6PY -0.00068 -0.00040 0.00650 -0.00595 -0.01809 144 6PZ 0.00215 0.00612 0.00508 -0.02958 0.01767 145 7D 0 -0.24663 -0.18354 0.34811 0.27343 -0.18024 146 7D+1 0.01158 0.01349 -0.29151 0.32123 -0.21099 147 7D-1 0.09243 -0.24266 -0.08396 -0.11352 0.15494 148 7D+2 -0.34606 -0.18073 0.07566 -0.20512 0.11384 149 7D-2 -0.33529 -0.01001 0.07928 0.07593 0.10839 150 8D 0 -0.08148 -0.05941 0.11411 0.08885 -0.05894 151 8D+1 0.00277 0.00528 -0.09593 0.10563 -0.06749 152 8D-1 0.03034 -0.08043 -0.02744 -0.03719 0.05120 153 8D+2 -0.11424 -0.06043 0.02414 -0.06592 0.03862 154 8D-2 -0.11097 -0.00360 0.02601 0.02563 0.03616 155 8 Cu 1S -0.00016 -0.00123 0.00060 -0.00097 0.00206 156 2S -0.00029 -0.00225 0.02451 -0.00300 0.00592 157 3S -0.00615 -0.04799 0.00931 -0.04114 0.08741 158 4PX 0.00822 -0.00001 0.00186 -0.00539 0.00361 159 4PY 0.00383 -0.01495 0.01249 0.00376 -0.01356 160 4PZ 0.01462 0.00341 -0.00612 -0.00617 -0.00027 161 5PX -0.03752 -0.00810 -0.00029 0.01947 -0.00238 162 5PY -0.01584 0.07539 -0.06068 -0.01724 0.06424 163 5PZ -0.06470 -0.01403 0.02474 0.03445 -0.00635 164 6PX -0.00993 -0.01168 0.00557 0.00243 0.00665 165 6PY -0.00187 0.02865 -0.03200 -0.01828 0.04696 166 6PZ -0.01469 -0.00210 0.01005 0.01772 -0.01730 167 7D 0 -0.08204 -0.04098 0.03661 0.06032 -0.10250 168 7D+1 0.05532 0.05442 -0.02123 0.03575 0.00899 169 7D-1 -0.00808 0.06073 0.03518 -0.09114 0.05503 170 7D+2 0.03672 -0.03790 0.07565 0.03099 0.03643 171 7D-2 0.01264 -0.14782 0.03811 0.09156 -0.24590 172 8D 0 -0.02471 -0.01267 0.01058 0.02024 -0.03155 173 8D+1 0.01796 0.01793 -0.00751 0.01025 0.00280 174 8D-1 -0.00390 0.01924 0.01006 -0.02891 0.01850 175 8D+2 0.01218 -0.01267 0.02307 0.00871 0.01181 176 8D-2 0.00312 -0.04600 0.01142 0.02864 -0.07842 177 9 C 1S 0.00002 -0.00002 -0.00323 0.00000 -0.00010 178 2S -0.00004 -0.00026 0.00960 -0.00005 0.00029 179 3S -0.00013 0.00122 0.00834 -0.00027 0.00103 180 4PX 0.00593 0.00743 -0.00451 0.00044 0.00303 181 4PY 0.00381 0.00278 0.00951 0.00066 0.00178 182 4PZ 0.00752 -0.00698 -0.00116 0.00364 -0.00057 183 5PX -0.00191 -0.00190 0.01035 -0.00092 -0.00638 184 5PY -0.00129 -0.00062 -0.01955 -0.00110 -0.00332 185 5PZ -0.00276 0.00201 0.00207 -0.00732 0.00118 186 10 O 1S 0.00000 0.00005 0.00099 0.00002 -0.00002 187 2S 0.00002 -0.00001 -0.00104 -0.00007 0.00006 188 3S 0.00001 -0.00065 -0.01289 -0.00004 0.00000 189 4PX -0.00550 -0.00710 0.00322 -0.00098 -0.00856 190 4PY -0.00349 -0.00277 -0.00705 -0.00179 -0.00407 191 4PZ -0.00683 0.00661 0.00085 -0.00953 0.00157 192 5PX -0.00143 -0.00200 0.00044 -0.00046 -0.00411 193 5PY -0.00088 -0.00085 -0.00169 -0.00073 -0.00212 194 5PZ -0.00164 0.00179 0.00033 -0.00455 0.00084 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26123 -0.25853 -0.25851 -0.25772 -0.25770 1 1 Cu 1S 0.00111 -0.00057 -0.00002 0.00061 -0.00052 2 2S -0.05678 0.04676 0.00109 0.01128 -0.00932 3 3S 0.08166 -0.01100 -0.00034 0.03983 -0.03296 4 4PX -0.00420 -0.00298 0.00072 -0.00133 -0.00552 5 4PY 0.00765 -0.00321 0.00024 -0.00316 0.00049 6 4PZ -0.00091 -0.00176 -0.00192 0.00772 0.00821 7 5PX 0.01006 0.00964 -0.01518 0.01775 0.01899 8 5PY -0.04188 0.02829 -0.00446 0.00116 0.01000 9 5PZ -0.00138 0.00717 0.03482 -0.03715 -0.04446 10 6PX 0.00709 0.01092 -0.00910 0.03678 -0.03590 11 6PY -0.02671 0.01155 -0.00282 -0.03895 0.03193 12 6PZ -0.00075 0.00600 0.02139 0.01673 -0.00550 13 7D 0 0.09476 -0.10186 0.09864 -0.03539 0.05655 14 7D+1 -0.01437 0.04020 0.04570 0.02610 0.07053 15 7D-1 -0.03128 0.08297 0.17045 -0.03397 -0.16943 16 7D+2 0.13031 -0.13858 -0.00926 -0.19168 0.08964 17 7D-2 0.03250 0.08584 -0.08718 0.09062 -0.00355 18 8D 0 0.02937 -0.03153 0.02898 -0.01201 0.01851 19 8D+1 -0.00342 0.01243 0.01220 0.00919 0.02178 20 8D-1 -0.01012 0.02552 0.05398 -0.01119 -0.05429 21 8D+2 0.04235 -0.04304 -0.00163 -0.06062 0.02804 22 8D-2 0.00961 0.02621 -0.02716 0.02851 -0.00054 23 2 Cu 1S -0.00079 -0.00019 -0.00037 -0.00146 -0.00051 24 2S -0.03484 0.02027 0.03730 -0.00959 -0.00364 25 3S -0.10320 0.06150 0.11286 -0.07901 -0.02827 26 4PX -0.00578 0.00489 0.00883 -0.00130 -0.00166 27 4PY -0.00057 0.00107 0.00187 0.00220 -0.00003 28 4PZ 0.00358 -0.00306 -0.00603 0.00080 -0.00167 29 5PX 0.03546 -0.03156 -0.04924 0.02251 0.01130 30 5PY 0.00349 -0.00578 -0.00480 -0.02911 -0.00806 31 5PZ -0.02199 0.01099 0.03581 -0.00378 0.00395 32 6PX 0.01844 -0.01816 -0.01872 -0.00448 0.01776 33 6PY 0.00978 -0.00258 0.00571 0.00259 0.01430 34 6PZ -0.01461 -0.00431 0.01731 -0.01404 0.02818 35 7D 0 0.08705 0.06372 0.04987 0.19303 -0.00558 36 7D+1 -0.25074 0.15820 0.46066 0.18024 0.01763 37 7D-1 0.02198 0.11343 0.02736 0.33271 0.23051 38 7D+2 0.30933 -0.23970 -0.26051 0.30997 0.04559 39 7D-2 0.19506 -0.02089 -0.06051 -0.06924 0.04284 40 8D 0 0.02817 0.02143 0.01601 0.06322 -0.00149 41 8D+1 -0.08218 0.05183 0.15176 0.05957 0.00537 42 8D-1 0.00732 0.03735 0.00909 0.10958 0.07633 43 8D+2 0.10127 -0.07909 -0.08566 0.10223 0.01456 44 8D-2 0.06325 -0.00726 -0.02005 -0.02321 0.01386 45 3 Cu 1S 0.00112 0.00029 -0.00047 0.00016 0.00079 46 2S -0.05714 -0.02448 0.03940 0.00268 0.01423 47 3S 0.08217 0.00465 -0.00820 0.01044 0.05025 48 4PX -0.00401 0.00122 0.00160 -0.01050 0.00386 49 4PY 0.00779 0.00117 0.00008 -0.00634 -0.00215 50 4PZ -0.00068 -0.00260 0.00382 0.00096 -0.00091 51 5PX 0.01970 -0.02379 -0.02624 0.05598 -0.00840 52 5PY -0.03532 -0.02299 0.00246 0.02829 -0.01022 53 5PZ 0.01580 0.01597 -0.01936 -0.00505 0.00299 54 6PX 0.01314 -0.01596 -0.01298 -0.00076 0.03253 55 6PY -0.02311 -0.01015 -0.00489 -0.01546 -0.06230 56 6PZ 0.00937 0.01038 -0.01313 -0.00227 -0.01746 57 7D 0 0.00809 -0.07968 0.07326 0.00976 0.03334 58 7D+1 -0.06027 0.08377 0.16758 0.01108 0.12126 59 7D-1 0.09411 0.15222 -0.06294 -0.05999 -0.18880 60 7D+2 0.06144 0.10724 0.02518 -0.15289 0.01501 61 7D-2 0.10974 -0.00140 -0.09184 0.08884 -0.07588 62 8D 0 0.00301 -0.02428 0.02253 0.00325 0.01106 63 8D+1 -0.01962 0.02462 0.05101 0.00322 0.03837 64 8D-1 0.03118 0.04663 -0.01975 -0.01912 -0.05910 65 8D+2 0.01881 0.03498 0.00874 -0.04923 0.00411 66 8D-2 0.03400 -0.00165 -0.02941 0.02834 -0.02515 67 4 Cu 1S 0.00153 0.00001 0.00002 0.00000 -0.00001 68 2S -0.08458 0.00016 -0.00061 0.00032 0.00039 69 3S -0.03039 0.00041 -0.00016 0.00031 0.00010 70 4PX 0.00389 -0.00105 -0.00056 -0.00208 0.00047 71 4PY -0.00727 -0.00061 -0.00026 -0.00102 0.00052 72 4PZ 0.00071 -0.00062 0.00124 0.00064 0.00231 73 5PX -0.00554 0.00072 0.00036 0.00607 -0.00136 74 5PY 0.01047 0.00031 0.00022 0.00299 -0.00145 75 5PZ -0.00109 0.00039 -0.00081 -0.00192 -0.00677 76 6PX -0.01152 0.00110 0.00066 0.01864 -0.00418 77 6PY 0.02190 0.00051 0.00037 0.00941 -0.00430 78 6PZ -0.00242 0.00060 -0.00146 -0.00595 -0.02062 79 7D 0 -0.07612 -0.11134 0.12261 -0.00659 -0.23769 80 7D+1 0.01197 0.12510 0.11201 -0.22830 -0.05226 81 7D-1 -0.01959 0.06335 0.05725 -0.08238 0.09456 82 7D+2 -0.07326 0.01235 -0.05453 0.12542 0.03336 83 7D-2 -0.11005 0.06904 -0.04910 -0.08533 0.11851 84 8D 0 -0.02547 -0.03730 0.04108 -0.00224 -0.07830 85 8D+1 0.00400 0.04195 0.03749 -0.07503 -0.01806 86 8D-1 -0.00655 0.02118 0.01929 -0.02650 0.03264 87 8D+2 -0.02451 0.00424 -0.01823 0.04269 0.01043 88 8D-2 -0.03685 0.02307 -0.01650 -0.02907 0.03906 89 5 Cu 1S -0.00079 -0.00020 0.00034 0.00027 0.00157 90 2S -0.03328 0.02263 -0.03611 0.00232 0.00991 91 3S -0.10148 0.06902 -0.11018 0.01599 0.08425 92 4PX -0.00108 0.00098 -0.00118 0.00223 0.00088 93 4PY 0.00086 -0.00024 0.00051 0.00063 -0.00237 94 4PZ -0.00640 0.00645 -0.01042 0.00008 0.00095 95 5PX 0.00677 -0.01271 0.00520 -0.00903 -0.01691 96 5PY -0.00551 0.00089 -0.00887 0.00312 0.03193 97 5PZ 0.03973 -0.03541 0.05841 -0.00207 -0.01292 98 6PX 0.00036 -0.01503 -0.00095 -0.03276 0.00885 99 6PY 0.00431 -0.00126 -0.01166 -0.01866 -0.00206 100 6PZ 0.02441 -0.01262 0.02295 0.00207 -0.00590 101 7D 0 0.38526 -0.28877 0.48867 0.02531 0.10820 102 7D+1 0.07838 -0.13895 0.11082 -0.08081 -0.10924 103 7D-1 -0.05693 0.02639 -0.12061 0.05070 0.34813 104 7D+2 0.11416 -0.08379 -0.07527 0.07804 -0.27376 105 7D-2 0.15659 0.08905 -0.01555 -0.14786 -0.28759 106 8D 0 0.12593 -0.09502 0.16102 0.00827 0.03587 107 8D+1 0.02589 -0.04624 0.03606 -0.02614 -0.03623 108 8D-1 -0.01905 0.00831 -0.03972 0.01707 0.11497 109 8D+2 0.03714 -0.02769 -0.02471 0.02622 -0.09010 110 8D-2 0.05085 0.02917 -0.00498 -0.04892 -0.09446 111 6 Cu 1S -0.00049 0.00001 0.00002 -0.00001 0.00000 112 2S -0.01329 0.00015 0.00016 -0.00021 -0.00021 113 3S 0.00446 0.00034 0.00055 -0.00017 -0.00025 114 4PX -0.00332 -0.00294 -0.00157 0.01129 -0.00251 115 4PY 0.00641 -0.00182 -0.00052 0.00563 -0.00257 116 4PZ -0.00072 -0.00175 0.00331 -0.00360 -0.01242 117 5PX -0.00632 -0.00644 -0.00374 -0.04995 0.01079 118 5PY 0.01186 -0.00378 -0.00148 -0.02499 0.01107 119 5PZ -0.00146 -0.00393 0.00808 0.01613 0.05418 120 6PX 0.00421 0.00841 0.00559 0.02895 -0.00715 121 6PY -0.01053 0.00504 0.00221 0.01511 -0.00683 122 6PZ 0.00180 0.00404 -0.01017 -0.00891 -0.03281 123 7D 0 0.03492 0.01930 -0.02058 -0.00235 -0.18787 124 7D+1 -0.00661 -0.03824 -0.00632 -0.19007 -0.00316 125 7D-1 0.01271 0.00358 -0.04978 -0.09336 0.00801 126 7D+2 0.03684 -0.03890 -0.00439 0.03756 0.05230 127 7D-2 0.05133 0.00769 0.02505 -0.02508 0.09237 128 8D 0 0.01132 0.00674 -0.00734 -0.00058 -0.05314 129 8D+1 -0.00212 -0.01188 -0.00345 -0.05385 -0.00051 130 8D-1 0.00411 -0.00010 -0.01386 -0.02675 0.00163 131 8D+2 0.01191 -0.01032 -0.00033 0.00996 0.01504 132 8D-2 0.01655 0.00091 0.00727 -0.00658 0.02620 133 7 Cu 1S -0.00081 0.00039 0.00001 0.00118 -0.00105 134 2S -0.03354 -0.04230 -0.00138 0.00752 -0.00619 135 3S -0.10328 -0.12947 -0.00463 0.06353 -0.05488 136 4PX 0.00413 0.00837 0.00040 0.00117 0.00018 137 4PY 0.00457 0.00758 0.00028 -0.00178 0.00189 138 4PZ 0.00249 0.00488 -0.00005 -0.00139 -0.00156 139 5PX -0.02563 -0.04353 -0.00531 -0.00985 0.00492 140 5PY -0.02870 -0.04691 -0.00277 0.02790 -0.02492 141 5PZ -0.01556 -0.02680 0.00728 0.00427 0.00380 142 6PX -0.02023 -0.01290 -0.00678 -0.00446 -0.01630 143 6PY -0.01027 -0.02344 -0.00308 -0.00518 -0.00232 144 6PZ -0.01071 -0.00959 0.01363 0.02457 0.02475 145 7D 0 0.02739 -0.20020 -0.02989 -0.25146 0.12842 146 7D+1 0.09531 0.26879 0.02890 0.20436 -0.30478 147 7D-1 0.17106 0.27425 -0.12192 0.02437 0.10538 148 7D+2 0.06564 -0.04465 -0.02509 0.21232 -0.09749 149 7D-2 0.39493 0.41599 0.07396 -0.19930 0.13686 150 8D 0 0.00864 -0.06574 -0.01032 -0.08250 0.04241 151 8D+1 0.03115 0.08852 0.00915 0.06743 -0.10043 152 8D-1 0.05607 0.09027 -0.04046 0.00850 0.03523 153 8D+2 0.02090 -0.01444 -0.00808 0.07031 -0.03240 154 8D-2 0.12907 0.13704 0.02458 -0.06576 0.04473 155 8 Cu 1S 0.00108 0.00026 0.00049 -0.00077 -0.00028 156 2S -0.05654 -0.02169 -0.04139 -0.01335 -0.00448 157 3S 0.07984 0.00489 0.00967 -0.05085 -0.01808 158 4PX -0.00406 -0.00091 -0.00399 -0.00280 0.00519 159 4PY 0.00787 0.00043 -0.00066 0.00196 0.00499 160 4PZ -0.00081 0.00276 0.00138 -0.00412 0.00915 161 5PX 0.02838 -0.00384 0.03239 0.00560 -0.02983 162 5PY -0.03272 -0.01577 -0.00209 0.01130 -0.01824 163 5PZ -0.00355 -0.03367 0.00432 0.01748 -0.04847 164 6PX 0.01731 -0.00285 0.01775 -0.01622 -0.00219 165 6PY -0.02022 -0.00595 0.00567 0.06439 0.02540 166 6PZ -0.00188 -0.02074 0.00069 -0.02017 -0.00092 167 7D 0 0.08600 -0.08087 0.12559 0.04905 0.04353 168 7D+1 0.05075 0.16294 0.06141 0.04773 0.09606 169 7D-1 -0.01547 -0.07824 0.00934 -0.04829 -0.14889 170 7D+2 -0.01121 0.04625 -0.14807 -0.14800 0.04612 171 7D-2 0.13984 0.08462 0.07532 0.16158 0.00467 172 8D 0 0.02690 -0.02340 0.03813 0.01623 0.01395 173 8D+1 0.01560 0.05070 0.01867 0.01573 0.03110 174 8D-1 -0.00623 -0.02581 0.00377 -0.01417 -0.04734 175 8D+2 -0.00454 0.01516 -0.04598 -0.04647 0.01526 176 8D-2 0.04485 0.02507 0.02417 0.05136 0.00141 177 9 C 1S -0.01334 0.00005 -0.00003 0.00009 0.00002 178 2S 0.02778 -0.00006 0.00021 -0.00038 -0.00013 179 3S 0.07714 -0.00043 -0.00042 0.00029 0.00024 180 4PX -0.01639 0.00053 -0.00005 -0.00525 0.00093 181 4PY 0.03442 0.00019 0.00005 -0.00271 0.00104 182 4PZ -0.00481 0.00059 -0.00059 0.00185 0.00530 183 5PX -0.00504 0.00202 0.00082 -0.00385 0.00134 184 5PY 0.01161 0.00124 0.00019 -0.00213 0.00108 185 5PZ -0.00203 0.00160 -0.00240 0.00099 0.00511 186 10 O 1S 0.00190 -0.00002 -0.00003 0.00000 0.00001 187 2S -0.00594 0.00003 0.00001 0.00009 0.00003 188 3S -0.00665 0.00019 0.00037 -0.00046 -0.00027 189 4PX 0.00879 -0.00348 -0.00153 0.00987 -0.00183 190 4PY -0.02024 -0.00189 -0.00018 0.00452 -0.00221 191 4PZ 0.00343 -0.00254 0.00392 -0.00322 -0.01019 192 5PX 0.00344 -0.00270 -0.00125 0.00653 -0.00132 193 5PY -0.00865 -0.00149 -0.00011 0.00271 -0.00167 194 5PZ 0.00174 -0.00196 0.00307 -0.00195 -0.00695 71 72 73 74 75 O O O O O EIGENVALUES -- -0.25685 -0.25263 -0.25261 -0.25256 -0.24848 1 1 Cu 1S 0.00001 -0.00144 0.00273 -0.00196 0.00007 2 2S 0.00014 -0.00014 0.01687 0.01262 0.00599 3 3S 0.00038 -0.07566 0.10225 -0.13460 0.00939 4 4PX -0.00410 0.00038 -0.00994 0.00234 0.00125 5 4PY -0.00142 0.00010 0.00074 0.00365 0.00149 6 4PZ 0.00921 0.00742 -0.00241 -0.00067 -0.00607 7 5PX 0.01607 -0.00200 0.03613 -0.00738 -0.00673 8 5PY 0.00526 0.01101 -0.01242 0.01183 -0.00689 9 5PZ -0.03550 -0.02361 0.00777 0.00572 0.02705 10 6PX 0.00045 0.01802 -0.00519 0.00886 -0.04431 11 6PY -0.00093 0.00733 -0.00516 0.00499 -0.00995 12 6PZ 0.00127 -0.02165 -0.01150 0.01295 0.08784 13 7D 0 -0.23161 0.14838 -0.11830 0.13895 0.09828 14 7D+1 -0.14660 -0.08027 0.23995 -0.15076 0.17786 15 7D-1 -0.25419 0.02078 0.10009 -0.08803 -0.08999 16 7D+2 0.04919 -0.02821 0.12704 0.05536 -0.10111 17 7D-2 0.15496 -0.07135 0.10087 0.00585 0.03322 18 8D 0 -0.07458 0.04816 -0.03806 0.04507 0.03071 19 8D+1 -0.04730 -0.02525 0.07707 -0.04854 0.05519 20 8D-1 -0.08151 0.00584 0.03212 -0.02859 -0.02648 21 8D+2 0.01597 -0.00883 0.04022 0.01903 -0.03091 22 8D-2 0.04974 -0.02288 0.03251 0.00144 0.01029 23 2 Cu 1S 0.00000 -0.00076 0.00017 0.00006 0.00111 24 2S -0.00011 0.05026 -0.00225 0.02525 -0.03503 25 3S 0.00016 0.03716 0.00403 0.03577 0.03850 26 4PX -0.00019 0.01004 0.00216 0.00462 -0.00133 27 4PY -0.00013 -0.00743 0.00085 -0.00817 0.00010 28 4PZ -0.00031 -0.00159 0.00461 -0.00127 0.00365 29 5PX 0.00075 -0.03044 -0.01612 -0.01751 -0.01446 30 5PY 0.00050 0.03415 -0.00434 0.04531 0.00552 31 5PZ 0.00137 -0.00367 -0.02680 0.00340 -0.01035 32 6PX -0.00401 -0.01838 -0.00772 -0.00833 -0.00387 33 6PY -0.00277 0.00307 -0.00099 0.01795 0.04863 34 6PZ -0.00687 0.00558 -0.01503 0.00349 0.00995 35 7D 0 0.22956 0.16652 0.15682 -0.02020 0.10154 36 7D+1 -0.00440 0.09436 -0.19027 0.04946 -0.05468 37 7D-1 -0.15146 -0.15771 0.08998 -0.22702 0.16841 38 7D+2 0.03767 -0.24492 -0.16647 -0.10934 -0.04622 39 7D-2 -0.15274 0.31231 -0.04995 0.21460 0.06902 40 8D 0 0.07689 0.05520 0.05254 -0.00750 0.03268 41 8D+1 -0.00299 0.03059 -0.06308 0.01636 -0.01788 42 8D-1 -0.04859 -0.05310 0.02972 -0.07490 0.05611 43 8D+2 0.01085 -0.08135 -0.05517 -0.03629 -0.01569 44 8D-2 -0.05054 0.10397 -0.01745 0.07018 0.02051 45 3 Cu 1S -0.00001 -0.00252 -0.00265 -0.00028 -0.00047 46 2S -0.00023 -0.00455 -0.00583 0.02011 -0.03132 47 3S -0.00043 -0.12104 -0.12503 -0.06336 -0.05204 48 4PX 0.00892 -0.00379 0.00530 -0.00213 0.00468 49 4PY 0.00474 -0.00531 -0.00098 0.00443 -0.00519 50 4PZ -0.00091 -0.00580 -0.00712 0.00121 -0.00489 51 5PX -0.03458 0.00537 -0.02541 0.00088 -0.02184 52 5PY -0.01803 0.03048 0.01593 -0.00471 0.02340 53 5PZ 0.00361 0.01102 0.01543 -0.01495 0.01623 54 6PX 0.00037 0.01928 -0.01849 0.00090 -0.01749 55 6PY 0.00137 0.00884 -0.01063 -0.00176 -0.04191 56 6PZ 0.00022 -0.01531 -0.01181 -0.00683 -0.00710 57 7D 0 -0.06119 -0.24098 -0.23321 0.04141 -0.20581 58 7D+1 0.33457 0.04397 -0.07966 -0.04867 -0.00893 59 7D-1 0.19112 -0.03290 -0.10947 0.07192 0.01933 60 7D+2 0.11269 0.10671 0.05988 0.05187 0.00387 61 7D-2 -0.03346 0.10500 0.12326 0.09013 0.13611 62 8D 0 -0.01968 -0.07751 -0.07498 0.01304 -0.06698 63 8D+1 0.10766 0.01380 -0.02618 -0.01610 -0.00296 64 8D-1 0.06143 -0.00978 -0.03440 0.02382 0.00598 65 8D+2 0.03598 0.03379 0.01988 0.01680 0.00099 66 8D-2 -0.01056 0.03444 0.03951 0.02930 0.04117 67 4 Cu 1S 0.00000 0.00053 0.00045 0.00178 0.00003 68 2S -0.00002 -0.00265 -0.00176 -0.00737 -0.00078 69 3S -0.00002 0.01872 0.01687 0.06593 -0.00144 70 4PX -0.00003 0.00023 0.00030 0.00095 -0.00098 71 4PY -0.00002 -0.00057 -0.00038 -0.00168 -0.00040 72 4PZ -0.00002 0.00014 0.00011 0.00009 0.00403 73 5PX 0.00007 0.00009 0.00074 0.00176 0.00510 74 5PY 0.00006 -0.00103 -0.00076 -0.00356 0.00207 75 5PZ 0.00008 0.00038 0.00028 0.00047 -0.02098 76 6PX 0.00020 -0.00502 0.00918 0.00756 0.01272 77 6PY 0.00015 -0.00739 0.00071 -0.01547 0.00294 78 6PZ 0.00028 0.00848 0.00751 -0.00191 -0.04693 79 7D 0 0.00346 -0.17853 -0.26428 0.06594 0.46960 80 7D+1 -0.00073 -0.29109 0.12677 0.04937 0.36516 81 7D-1 -0.00185 -0.05129 0.14836 -0.03717 -0.07888 82 7D+2 0.00071 0.14224 -0.05066 -0.07041 -0.21597 83 7D-2 -0.00268 -0.02754 0.16945 -0.10493 -0.14609 84 8D 0 0.00113 -0.05923 -0.08749 0.02141 0.15350 85 8D+1 -0.00023 -0.09652 0.04129 0.01664 0.11913 86 8D-1 -0.00062 -0.01593 0.04977 -0.01293 -0.02515 87 8D+2 0.00026 0.04768 -0.01790 -0.02366 -0.07054 88 8D-2 -0.00089 -0.00995 0.05637 -0.03522 -0.04799 89 5 Cu 1S -0.00003 0.00047 0.00050 -0.00033 -0.00138 90 2S -0.00007 -0.01753 -0.02091 0.04757 0.04409 91 3S -0.00125 -0.00478 -0.00804 0.05369 -0.04645 92 4PX 0.00038 -0.00453 0.00173 0.00695 -0.00055 93 4PY 0.00027 -0.00025 0.00396 -0.01178 -0.00094 94 4PZ -0.00002 -0.00254 -0.00365 0.00543 0.00408 95 5PX -0.00128 0.02279 -0.01639 -0.03243 0.01294 96 5PY -0.00139 0.00861 -0.01601 0.05706 -0.00839 97 5PZ 0.00028 0.00342 0.00840 -0.01024 0.00384 98 6PX 0.00640 0.00996 -0.01088 -0.01206 0.01408 99 6PY 0.00348 0.00956 -0.00282 0.02070 -0.05284 100 6PZ -0.00069 0.00690 0.01005 -0.01225 -0.00460 101 7D 0 -0.03942 0.01158 0.07137 0.02383 -0.00878 102 7D+1 0.21647 0.22885 -0.08120 -0.25063 0.02934 103 7D-1 0.08737 0.01372 -0.21377 0.45089 0.06443 104 7D+2 -0.15352 0.08323 -0.15484 -0.00761 -0.01408 105 7D-2 0.13540 -0.13219 -0.02005 0.08697 -0.16683 106 8D 0 -0.01332 0.00310 0.02307 0.00798 -0.00138 107 8D+1 0.07304 0.07671 -0.02713 -0.08286 0.00901 108 8D-1 0.02989 0.00406 -0.07190 0.14918 0.02297 109 8D+2 -0.04883 0.02730 -0.05112 -0.00299 -0.00370 110 8D-2 0.04363 -0.04379 -0.00702 0.02802 -0.05340 111 6 Cu 1S 0.00000 0.00039 0.00033 0.00129 0.00002 112 2S 0.00000 0.00548 0.00447 0.01737 -0.00026 113 3S 0.00002 0.04272 0.03791 0.14802 0.00137 114 4PX 0.00017 -0.00444 0.00954 0.00925 0.00311 115 4PY 0.00011 -0.00796 0.00014 -0.01757 0.00019 116 4PZ 0.00018 0.00843 0.00749 -0.00210 -0.01077 117 5PX -0.00077 0.02114 -0.03847 -0.03145 -0.00759 118 5PY -0.00048 0.02909 -0.00458 0.05871 -0.00028 119 5PZ -0.00079 -0.03508 -0.03117 0.01130 0.02547 120 6PX 0.00030 -0.01325 0.00826 -0.00886 0.02506 121 6PY 0.00021 -0.00053 0.01028 0.01379 0.00517 122 6PZ 0.00063 0.01165 0.00999 -0.00560 -0.09196 123 7D 0 0.00349 0.00665 0.04227 -0.17765 -0.03501 124 7D+1 -0.00194 0.08533 -0.05851 0.01667 0.00002 125 7D-1 -0.00063 0.04448 -0.02869 -0.05190 -0.05637 126 7D+2 -0.00099 -0.05824 -0.06493 -0.13078 0.00490 127 7D-2 -0.00180 -0.08523 -0.09218 -0.19437 0.02512 128 8D 0 0.00099 0.00095 0.01145 -0.05437 -0.00909 129 8D+1 -0.00057 0.02446 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0.01660 -0.12729 -0.13271 -0.03446 -0.09197 150 8D 0 -0.06487 0.03350 0.05664 -0.01012 0.01777 151 8D+1 -0.06606 0.02782 0.02487 0.03735 -0.01965 152 8D-1 0.01607 0.08227 -0.02312 -0.05476 0.08019 153 8D+2 0.04110 -0.00122 0.12972 0.09682 0.01902 154 8D-2 0.00667 -0.04253 -0.04389 -0.01179 -0.03076 155 8 Cu 1S 0.00000 0.00270 -0.00121 -0.00212 0.00036 156 2S 0.00004 0.01673 0.00011 0.01122 0.02557 157 3S 0.00012 0.09898 -0.06415 -0.14217 0.04075 158 4PX -0.00500 0.00421 0.00128 -0.00459 -0.00131 159 4PY -0.00344 0.00837 0.00064 -0.00068 0.00467 160 4PZ -0.00856 -0.00422 0.00715 0.00050 -0.00615 161 5PX 0.01953 -0.00786 -0.01182 -0.00465 0.00918 162 5PY 0.01346 -0.03578 0.00397 0.01684 -0.01928 163 5PZ 0.03349 0.01357 -0.02213 0.00396 0.02524 164 6PX -0.00052 0.00620 -0.01825 -0.00693 0.02702 165 6PY -0.00025 0.00101 -0.01199 -0.00448 0.04468 166 6PZ -0.00094 -0.01073 -0.01853 0.01569 0.04456 167 7D 0 0.29036 -0.03118 0.11537 0.09068 0.03404 168 7D+1 -0.19178 -0.24690 0.05619 0.20113 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0.00417 -0.01171 0.00001 0.00431 -0.00416 133 7 Cu 1S -0.00144 0.00068 0.00000 0.00042 0.00010 134 2S 0.04585 0.00252 -0.00006 -0.02283 -0.00534 135 3S -0.04865 0.00476 0.00020 -0.00098 -0.00005 136 4PX -0.00307 0.00294 -0.00436 -0.00377 0.00002 137 4PY -0.00269 -0.00001 -0.00145 0.00452 0.00131 138 4PZ -0.00099 0.00142 0.00976 -0.00046 -0.00202 139 5PX 0.00594 -0.01300 0.01961 0.01504 0.00043 140 5PY -0.01417 0.00188 0.00655 -0.01494 -0.00432 141 5PZ -0.00368 -0.00611 -0.04382 0.00260 0.00726 142 6PX 0.03189 0.00040 0.00656 0.03288 -0.00445 143 6PY -0.04446 -0.00081 0.00256 -0.01843 -0.00802 144 6PZ 0.01455 0.00051 -0.01538 0.00487 0.02783 145 7D 0 -0.09920 -0.04794 0.15246 -0.00698 -0.06841 146 7D+1 0.06994 0.08104 0.05475 -0.03460 -0.08470 147 7D-1 0.03877 0.04029 0.29583 -0.01313 0.02875 148 7D+2 -0.00609 0.03880 0.00343 -0.12131 0.01909 149 7D-2 -0.11039 0.04806 -0.15221 -0.05745 -0.01106 150 8D 0 -0.03156 -0.01563 0.05071 -0.00264 -0.02148 151 8D+1 0.02371 0.02637 0.01854 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15 7D-1 0.19545 -0.01925 0.03704 0.01468 -0.02485 16 7D+2 0.02963 -0.03222 -0.12457 0.01991 -0.01655 17 7D-2 -0.07644 -0.08598 0.07513 0.00605 0.01147 18 8D 0 0.01735 0.01938 0.00985 0.00184 0.01060 19 8D+1 0.00315 -0.03005 -0.02885 -0.01180 0.00539 20 8D-1 0.06532 -0.00777 0.01249 0.00474 -0.00825 21 8D+2 0.00897 -0.01187 -0.04328 0.00585 -0.00497 22 8D-2 -0.02537 -0.03202 0.02380 0.00163 0.00391 23 2 Cu 1S -0.00052 -0.00041 -0.00011 0.00023 -0.00219 24 2S -0.26151 -0.20670 -0.13994 -0.00190 0.01583 25 3S -0.10068 -0.07933 -0.08521 0.00729 -0.07099 26 4PX -0.01509 0.00068 -0.00308 0.00288 -0.01437 27 4PY -0.00216 0.00728 -0.01395 -0.00362 0.03871 28 4PZ -0.00627 0.01674 0.00757 0.00287 -0.00721 29 5PX 0.01649 -0.02345 -0.00464 -0.02185 0.07811 30 5PY 0.00113 -0.02522 0.03926 0.00495 -0.11977 31 5PZ 0.03597 -0.03423 -0.01361 -0.02232 0.00026 32 6PX -0.01809 -0.02001 -0.00306 0.03487 0.06993 33 6PY 0.02323 0.01437 0.00759 0.04988 -0.17356 34 6PZ 0.00826 -0.00328 -0.00141 0.06918 0.04276 35 7D 0 -0.09013 0.08858 0.04954 -0.01633 0.00029 36 7D+1 0.05447 -0.03785 -0.01014 -0.01708 0.01433 37 7D-1 0.00052 0.00390 -0.02061 0.02767 0.04836 38 7D+2 0.01170 -0.05463 0.01864 -0.02419 0.02583 39 7D-2 0.01129 -0.06694 0.09884 0.02123 -0.03294 40 8D 0 -0.02890 0.02995 0.01586 -0.00553 -0.00079 41 8D+1 0.02221 -0.00990 -0.00203 -0.00433 0.00474 42 8D-1 -0.00057 0.00175 -0.00787 0.00742 0.01641 43 8D+2 0.00089 -0.02126 0.00358 -0.00655 0.00894 44 8D-2 0.00416 -0.02145 0.03230 0.00684 -0.01278 45 3 Cu 1S 0.00097 -0.00039 0.00085 0.00508 -0.00207 46 2S -0.19177 0.07665 0.05750 0.15178 -0.06417 47 3S 0.08074 -0.03110 0.05608 0.02975 -0.01071 48 4PX 0.02403 0.04074 0.02515 0.01885 0.01707 49 4PY -0.00602 0.02861 -0.04965 -0.01032 0.01802 50 4PZ -0.01303 0.00000 -0.00816 0.01493 -0.00804 51 5PX -0.05300 -0.09796 -0.05792 -0.05367 -0.04946 52 5PY 0.01100 -0.06661 0.11537 0.02241 -0.04885 53 5PZ 0.05226 -0.00838 0.02493 -0.08141 0.03935 54 6PX -0.01017 -0.02496 -0.00187 0.03387 0.15034 55 6PY 0.00458 -0.01718 0.00440 0.05628 0.06428 56 6PZ 0.05908 -0.01992 -0.00381 -0.07611 0.01054 57 7D 0 -0.13227 0.02991 -0.01622 0.00461 -0.00582 58 7D+1 0.02860 0.10674 0.06896 0.01358 0.02361 59 7D-1 0.00371 0.07845 -0.14884 0.00644 0.00602 60 7D+2 0.06985 0.13279 0.04740 -0.03415 -0.03279 61 7D-2 -0.01246 -0.08804 0.04466 -0.01187 0.03824 62 8D 0 -0.04738 0.01087 -0.00591 0.00204 -0.00181 63 8D+1 0.00989 0.03780 0.02362 0.00379 0.00633 64 8D-1 0.00170 0.02703 -0.05056 0.00204 0.00126 65 8D+2 0.02197 0.04367 0.01448 -0.01090 -0.01012 66 8D-2 -0.00513 -0.02794 0.01276 -0.00412 0.01201 67 4 Cu 1S -0.00001 -0.00001 0.00043 -0.00001 -0.00009 68 2S 0.00316 0.00106 0.38297 -0.00019 -0.00381 69 3S 0.00139 0.00035 0.10081 0.00029 -0.00346 70 4PX 0.00525 0.01530 -0.00619 0.01310 0.02674 71 4PY 0.00131 0.00880 0.01137 0.01001 0.01290 72 4PZ -0.01758 0.00518 -0.00095 0.02972 -0.01614 73 5PX -0.01605 -0.04636 -0.00788 -0.04875 -0.09866 74 5PY -0.00363 -0.02643 0.01497 -0.03721 -0.04905 75 5PZ 0.05316 -0.01571 -0.00188 -0.11056 0.06004 76 6PX -0.00137 -0.00359 -0.01940 -0.01666 -0.03542 77 6PY 0.00006 -0.00178 0.03768 -0.01260 -0.01914 78 6PZ 0.00388 -0.00119 -0.00434 -0.03841 0.02244 79 7D 0 -0.05408 0.02530 -0.01467 -0.00767 -0.00140 80 7D+1 -0.09410 0.00719 0.00272 0.03467 0.00575 81 7D-1 0.14110 -0.05167 -0.00485 -0.04915 0.03907 82 7D+2 0.04556 0.14388 -0.01471 0.03459 0.04410 83 7D-2 -0.02786 -0.10214 -0.02134 -0.00512 -0.03607 84 8D 0 -0.01678 0.00766 -0.00819 -0.00193 -0.00048 85 8D+1 -0.03048 0.00361 0.00136 0.01001 0.00134 86 8D-1 0.04724 -0.01653 -0.00248 -0.01434 0.01122 87 8D+2 0.01463 0.04779 -0.00814 0.00999 0.01292 88 8D-2 -0.00980 -0.03342 -0.01197 -0.00164 -0.01049 89 5 Cu 1S 0.00062 -0.00025 -0.00016 -0.00203 0.00108 90 2S 0.30769 -0.12266 -0.14504 0.01267 -0.00059 91 3S 0.11740 -0.04767 -0.09032 -0.06657 0.03123 92 4PX 0.01057 0.01571 0.00479 -0.01722 0.00939 93 4PY -0.00164 0.01098 -0.01120 0.03546 -0.01488 94 4PZ 0.00949 -0.00580 -0.01042 0.00344 -0.00285 95 5PX -0.02526 -0.04770 -0.01695 0.05534 -0.04705 96 5PY 0.00167 -0.03056 0.03536 -0.12338 0.04378 97 5PZ 0.01134 0.00152 0.01465 0.02612 -0.00300 98 6PX 0.01247 -0.01341 -0.00423 0.10380 0.04074 99 6PY -0.02740 0.00610 0.00919 -0.12264 0.10289 100 6PZ 0.01530 -0.00535 -0.00019 -0.01693 0.00354 101 7D 0 0.04610 0.00833 0.05535 -0.02240 0.00956 102 7D+1 -0.05257 -0.12913 -0.02773 0.02506 0.00023 103 7D-1 -0.01736 -0.07228 0.05706 -0.05033 0.02367 104 7D+2 0.00856 -0.02155 0.03794 -0.00192 -0.04176 105 7D-2 0.02095 -0.01386 0.06555 0.02205 0.01970 106 8D 0 0.02006 0.00088 0.01616 -0.00835 0.00341 107 8D+1 -0.01507 -0.04379 -0.01024 0.00922 0.00040 108 8D-1 -0.00860 -0.02300 0.02048 -0.01771 0.00883 109 8D+2 0.00224 -0.00797 0.01162 -0.00045 -0.01150 110 8D-2 0.00630 -0.00362 0.02058 0.00562 0.00574 111 6 Cu 1S 0.00002 0.00002 0.00082 -0.00001 -0.00040 112 2S -0.00301 -0.00085 -0.15758 -0.00033 -0.00709 113 3S 0.00129 -0.00007 0.06134 -0.00042 0.01069 114 4PX 0.01589 0.04572 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2S -0.04948 0.32830 -0.14306 -0.01185 -0.00307 135 3S -0.01994 0.12571 -0.08853 0.05786 0.04621 136 4PX 0.00928 -0.00328 0.01426 0.02015 0.01707 137 4PY 0.00427 -0.01096 -0.00465 -0.02746 -0.01955 138 4PZ -0.01812 -0.00645 0.00588 0.00666 0.00336 139 5PX -0.02296 -0.01817 -0.03183 -0.04017 -0.04776 140 5PY -0.00834 0.00504 0.02510 0.11278 0.07726 141 5PZ 0.05483 0.00254 -0.01115 -0.01924 0.00962 142 6PX -0.00428 0.00494 -0.00512 -0.10412 -0.03744 143 6PY 0.00393 -0.03563 0.00843 0.10199 0.09065 144 6PZ 0.00877 -0.00179 -0.00179 0.02759 -0.08495 145 7D 0 -0.10109 -0.00371 0.04436 -0.01984 0.00339 146 7D+1 -0.07577 -0.00003 0.01688 0.01641 0.04542 147 7D-1 -0.07850 0.00087 0.00241 0.01357 -0.02989 148 7D+2 0.03094 0.02903 0.08752 0.05144 0.01674 149 7D-2 0.04726 0.04598 0.05485 -0.01601 0.00086 150 8D 0 -0.03301 -0.00350 0.01437 -0.00590 0.00168 151 8D+1 -0.02495 0.00204 0.00566 0.00608 0.01459 152 8D-1 -0.02742 0.00318 -0.00048 0.00301 -0.00802 153 8D+2 0.01021 0.00731 0.02968 0.01819 0.00713 154 8D-2 0.01537 0.01963 0.01534 -0.00412 0.00000 155 8 Cu 1S -0.00085 -0.00067 0.00084 -0.00064 0.00565 156 2S 0.16343 0.12884 0.05475 -0.01846 0.16232 157 3S -0.06861 -0.05422 0.05425 -0.00467 0.04401 158 4PX -0.01362 0.02111 0.01622 0.00979 0.02335 159 4PY 0.00341 0.02539 -0.05257 0.01020 -0.01179 160 4PZ -0.03373 0.02815 0.01236 0.02213 -0.00510 161 5PX 0.01618 -0.06270 -0.03321 -0.02448 -0.09564 162 5PY -0.00943 -0.06113 0.12370 -0.02690 0.01493 163 5PZ 0.08985 -0.05892 -0.03194 -0.06560 0.03902 164 6PX -0.02673 -0.03892 -0.00590 0.08383 -0.06571 165 6PY -0.01482 -0.02447 0.00669 0.05117 0.02588 166 6PZ 0.04405 0.00419 0.00071 0.12538 0.05018 167 7D 0 0.03353 -0.06847 0.01520 -0.03063 -0.02356 168 7D+1 -0.15924 0.02406 0.01517 -0.00845 -0.01913 169 7D-1 0.02997 -0.12392 0.11962 0.03964 -0.01201 170 7D+2 -0.04111 0.12403 0.10850 -0.01750 -0.01208 171 7D-2 0.03263 0.02846 -0.07026 0.02839 -0.01226 172 8D 0 0.01323 -0.02403 0.00352 -0.00849 -0.00749 173 8D+1 -0.05493 0.00701 0.00451 -0.00300 -0.00652 174 8D-1 0.00929 -0.04053 0.03964 0.01230 -0.00419 175 8D+2 -0.01178 0.04286 0.03559 -0.00574 -0.00386 176 8D-2 0.01161 0.01182 -0.02560 0.00833 -0.00383 177 9 C 1S 0.00014 0.00016 -0.03254 -0.00009 -0.00036 178 2S -0.00033 -0.00040 0.08122 0.00025 0.00070 179 3S -0.00109 -0.00088 0.11632 0.00052 0.00250 180 4PX -0.02622 -0.07316 -0.03523 0.19304 0.41048 181 4PY -0.00313 -0.03980 0.07980 0.15047 0.17401 182 4PZ 0.08267 -0.02483 -0.01255 0.44014 -0.23967 183 5PX -0.01191 -0.03400 -0.00676 0.10891 0.23190 184 5PY -0.00162 -0.01880 0.01748 0.08440 0.09827 185 5PZ 0.03872 -0.01181 -0.00330 0.24813 -0.13547 186 10 O 1S 0.00005 0.00004 0.00623 0.00003 0.00008 187 2S -0.00014 -0.00010 -0.02127 -0.00007 -0.00007 188 3S -0.00028 -0.00029 -0.01404 -0.00027 -0.00089 189 4PX 0.02948 0.08216 0.02056 -0.14194 -0.30144 190 4PY 0.00287 0.04399 -0.05094 -0.11069 -0.12724 191 4PZ -0.09254 0.02804 0.00922 -0.32359 0.17577 192 5PX 0.01860 0.05198 0.00583 -0.10295 -0.21899 193 5PY 0.00183 0.02786 -0.01693 -0.08022 -0.09232 194 5PZ -0.05860 0.01780 0.00370 -0.23471 0.12768 86 87 88 89 90 V V V V V EIGENVALUES -- -0.07930 -0.07077 -0.07059 -0.04250 -0.03085 1 1 Cu 1S 0.00223 -0.00531 -0.00770 -0.00628 -0.00005 2 2S -0.08291 -0.14364 -0.20677 -0.13923 0.01995 3 3S 0.27830 0.03355 0.04730 -0.16037 -0.02838 4 4PX -0.02879 0.00833 0.02952 -0.00259 0.04489 5 4PY -0.03455 0.00685 0.01563 0.02496 -0.02096 6 4PZ -0.01759 0.02603 0.00072 -0.00034 -0.01655 7 5PX 0.08811 -0.03595 -0.12959 -0.03887 -0.17280 8 5PY 0.06424 -0.05936 -0.11178 -0.04142 0.09767 9 5PZ 0.04817 -0.12072 -0.00848 -0.01439 0.04289 10 6PX 0.02312 -0.05664 -0.03578 -0.03225 0.13592 11 6PY 0.01152 -0.06338 -0.07733 -0.02073 -0.11617 12 6PZ 0.01468 0.02258 -0.06359 -0.02452 -0.01906 13 7D 0 -0.04254 0.02580 -0.06526 0.05983 -0.00396 14 7D+1 0.03534 0.06566 -0.01598 -0.00953 0.04517 15 7D-1 0.03862 -0.01450 0.01179 -0.00651 -0.01960 16 7D+2 -0.02711 -0.04113 0.00541 0.06813 0.02125 17 7D-2 0.04428 -0.01912 -0.02037 0.04870 -0.00424 18 8D 0 -0.01199 0.00680 -0.01775 0.01598 -0.00250 19 8D+1 0.00880 0.01687 -0.00387 -0.00153 0.01444 20 8D-1 0.01037 -0.00250 0.00093 -0.00390 -0.00523 21 8D+2 -0.00914 -0.01028 0.00130 0.02135 0.00678 22 8D-2 0.01098 -0.00728 -0.00684 0.00950 -0.00073 23 2 Cu 1S 0.00941 0.01087 -0.00082 -0.00020 0.00034 24 2S 0.15691 0.24349 -0.01830 0.02251 0.00276 25 3S 0.08258 0.21663 -0.01625 0.09221 0.00740 26 4PX -0.04021 -0.02870 0.02753 -0.00360 0.02323 27 4PY -0.01202 -0.00548 0.01836 0.04163 0.01935 28 4PZ 0.02844 0.02371 0.04174 -0.01492 0.04303 29 5PX 0.17839 0.17266 -0.11619 0.01555 -0.08593 30 5PY 0.04918 0.00320 -0.07323 -0.18118 -0.07202 31 5PZ -0.12435 -0.12124 -0.16800 0.06500 -0.16088 32 6PX 0.11828 0.08128 -0.05041 -0.00176 -0.14669 33 6PY 0.01543 0.07665 -0.03707 -0.08432 -0.11916 34 6PZ -0.07531 -0.08654 -0.06937 0.03582 -0.26713 35 7D 0 -0.01070 0.01142 0.03392 -0.00243 0.02075 36 7D+1 -0.05849 0.00543 -0.04192 0.02212 -0.01418 37 7D-1 -0.01763 0.00693 0.03458 0.03138 0.00406 38 7D+2 0.03251 -0.00185 -0.04174 0.00725 -0.01248 39 7D-2 0.01125 0.00858 -0.00700 -0.03389 -0.01131 40 8D 0 -0.00318 0.00323 0.00958 -0.00047 0.00775 41 8D+1 -0.01849 -0.00013 -0.01192 0.00680 -0.00574 42 8D-1 -0.00508 0.00053 0.01016 0.00931 0.00254 43 8D+2 0.01087 -0.00033 -0.01203 0.00207 -0.00514 44 8D-2 0.00351 0.00400 -0.00202 -0.00971 -0.00365 45 3 Cu 1S 0.00226 -0.00411 0.00839 -0.00628 0.00010 46 2S -0.08178 -0.11139 0.22572 -0.13943 -0.02040 47 3S 0.27881 0.02592 -0.05264 -0.15997 0.03103 48 4PX 0.00857 -0.01898 -0.00803 -0.00906 -0.04038 49 4PY -0.00824 -0.01170 -0.00059 0.02039 0.02615 50 4PZ 0.04694 -0.01386 0.03373 -0.01146 0.01841 51 5PX -0.00868 0.09529 0.01559 0.00267 0.14892 52 5PY -0.00386 0.03665 0.03598 -0.01182 -0.12491 53 5PZ -0.11935 0.07447 -0.17578 0.05740 -0.06906 54 6PX -0.00247 -0.03553 -0.04915 0.00756 -0.12349 55 6PY -0.00663 -0.04155 0.02113 0.00836 0.13670 56 6PZ -0.02930 0.05623 -0.09938 0.04446 0.03695 57 7D 0 0.06700 -0.00963 -0.00405 0.02680 -0.01936 58 7D+1 0.03005 0.06060 0.02254 -0.02444 0.00844 59 7D-1 -0.03014 0.02463 0.01240 0.03785 -0.04031 60 7D+2 -0.01285 -0.05780 0.00770 0.04468 0.03062 61 7D-2 -0.02764 0.01722 0.06041 0.07756 0.00083 62 8D 0 0.01675 -0.00357 0.00055 0.00521 -0.00740 63 8D+1 0.00870 0.01642 0.00697 -0.00893 0.00260 64 8D-1 -0.00950 0.00756 0.00265 0.01416 -0.01228 65 8D+2 -0.00390 -0.01379 0.00377 0.01077 0.00958 66 8D-2 -0.00839 0.00291 0.01642 0.01997 0.00129 67 4 Cu 1S 0.00533 0.00013 -0.00001 0.01496 -0.00007 68 2S 0.07813 0.00268 -0.00027 0.24770 -0.00091 69 3S 0.05759 0.00343 -0.00041 0.39777 -0.00112 70 4PX 0.01483 0.01829 0.00940 0.03623 -0.02503 71 4PY -0.02905 0.00802 0.00705 -0.06212 -0.01781 72 4PZ 0.00335 -0.01183 0.01938 0.00432 -0.04899 73 5PX -0.05076 -0.08653 -0.04488 -0.17319 0.08889 74 5PY 0.09995 -0.03822 -0.03353 0.30401 0.06263 75 5PZ -0.01174 0.05601 -0.09232 -0.02347 0.17356 76 6PX -0.04717 0.01418 0.00898 -0.13565 0.14019 77 6PY 0.08974 0.00957 0.00603 0.22382 0.10030 78 6PZ -0.00925 -0.01055 0.01817 -0.01235 0.27450 79 7D 0 -0.03559 0.00968 -0.04015 0.00299 -0.01824 80 7D+1 0.00493 0.03904 0.02785 -0.00163 -0.01842 81 7D-1 -0.01054 0.04024 -0.01899 0.00238 0.03792 82 7D+2 -0.03518 0.01364 0.02738 0.00547 -0.02124 83 7D-2 -0.05110 -0.01983 0.01561 0.00344 0.01773 84 8D 0 -0.01125 0.00285 -0.01163 0.00037 -0.00332 85 8D+1 0.00156 0.01139 0.00731 -0.00034 -0.00779 86 8D-1 -0.00329 0.01080 -0.00439 0.00070 0.01345 87 8D+2 -0.01110 0.00289 0.00714 0.00118 -0.00865 88 8D-2 -0.01618 -0.00497 0.00478 0.00016 0.00476 89 5 Cu 1S 0.00941 -0.00464 0.00974 -0.00030 -0.00535 90 2S 0.15980 -0.10547 0.21876 0.02142 -0.04581 91 3S 0.08198 -0.09335 0.19845 0.09723 -0.12512 92 4PX -0.00562 0.04398 0.01681 -0.01798 0.03980 93 4PY 0.00077 0.02203 0.01137 0.03182 -0.02245 94 4PZ -0.05069 0.01162 -0.03535 0.01623 0.01042 95 5PX 0.02651 -0.18880 -0.04935 0.07793 -0.15020 96 5PY -0.00597 -0.07728 -0.07393 -0.14262 0.08515 97 5PZ 0.22468 -0.07008 0.18949 -0.07270 -0.04902 98 6PX 0.02354 -0.06839 -0.04419 0.03661 -0.24017 99 6PY -0.02059 -0.05770 0.01950 -0.04965 0.12982 100 6PZ 0.13870 -0.05003 0.12193 -0.04152 -0.04429 101 7D 0 0.06707 0.00979 -0.00015 -0.03235 0.01561 102 7D+1 0.01591 -0.03932 -0.02428 0.01376 -0.02091 103 7D-1 -0.00557 -0.02898 -0.00888 -0.03280 0.00920 104 7D+2 -0.00555 -0.04516 -0.01340 0.00534 0.01550 105 7D-2 -0.01188 0.01814 0.02184 0.00275 0.03165 106 8D 0 0.02126 0.00173 0.00216 -0.00957 0.00433 107 8D+1 0.00532 -0.01099 -0.00719 0.00389 -0.00747 108 8D-1 -0.00244 -0.00883 -0.00121 -0.00921 0.00342 109 8D+2 -0.00147 -0.01303 -0.00413 0.00176 0.00190 110 8D-2 -0.00337 0.00539 0.00621 0.00096 0.00710 111 6 Cu 1S -0.00439 0.00012 0.00002 0.00841 -0.00004 112 2S -0.18251 0.00149 0.00071 0.24071 -0.00103 113 3S 0.18386 -0.00310 -0.00108 0.00744 -0.00057 114 4PX -0.01577 0.01397 0.00810 0.00997 0.00668 115 4PY 0.03110 0.00720 0.00596 -0.02332 0.00501 116 4PZ -0.00340 -0.00948 0.01668 0.00383 0.01327 117 5PX 0.05240 -0.04385 -0.02584 -0.05420 -0.01604 118 5PY -0.10684 -0.02150 -0.01955 0.11926 -0.01158 119 5PZ 0.01268 0.02941 -0.05370 -0.01760 -0.03174 120 6PX 0.01343 0.07136 0.03362 -0.04027 0.07878 121 6PY -0.02112 0.03389 0.02515 0.07371 0.05509 122 6PZ 0.00161 -0.04784 0.07039 -0.00883 0.15043 123 7D 0 -0.03585 0.01728 -0.06748 -0.05992 -0.04082 124 7D+1 0.00390 0.06940 0.04009 0.00711 -0.02433 125 7D-1 -0.00788 0.05944 -0.02159 -0.01663 0.05951 126 7D+2 -0.03180 0.01037 0.03921 -0.05730 -0.02908 127 7D-2 -0.05321 -0.02505 0.02899 -0.08700 0.03366 128 8D 0 -0.00752 0.00400 -0.01542 -0.01660 -0.01061 129 8D+1 0.00084 0.01567 0.00851 0.00200 -0.00284 130 8D-1 -0.00152 0.01276 -0.00398 -0.00489 0.01039 131 8D+2 -0.00664 0.00165 0.00827 -0.01606 -0.00377 132 8D-2 -0.01127 -0.00497 0.00679 -0.02393 0.00764 133 7 Cu 1S 0.00937 -0.00602 -0.00899 -0.00032 0.00500 134 2S 0.15876 -0.13653 -0.20158 0.02135 0.04246 135 3S 0.08086 -0.12106 -0.18251 0.09574 0.11712 136 4PX 0.03565 0.00345 -0.03402 -0.03263 -0.02214 137 4PY 0.02986 -0.00651 -0.02224 0.02157 0.03243 138 4PZ 0.02066 -0.04808 0.01466 -0.00880 0.02675 139 5PX -0.15644 -0.00325 0.15328 0.14455 0.07660 140 5PY -0.13460 0.05903 0.13870 -0.09595 -0.12766 141 5PZ -0.09129 0.20614 -0.04611 0.04138 -0.10338 142 6PX -0.08694 0.03703 0.12118 0.06782 0.14697 143 6PY -0.09896 0.00954 0.03655 -0.02705 -0.18177 144 6PZ -0.05256 0.10205 0.00153 0.01264 -0.15908 145 7D 0 -0.02742 -0.02770 0.00528 0.01023 -0.01212 146 7D+1 0.03718 0.00006 0.00792 -0.02908 0.00923 147 7D-1 0.03046 -0.05138 0.03924 -0.00180 0.01077 148 7D+2 0.00136 -0.00860 -0.00423 -0.03653 -0.02867 149 7D-2 0.04349 0.02537 -0.01977 -0.00848 -0.02585 150 8D 0 -0.00841 -0.00743 0.00199 0.00326 -0.00102 151 8D+1 0.01135 -0.00082 0.00066 -0.00855 0.00142 152 8D-1 0.00979 -0.01512 0.01086 -0.00056 0.00495 153 8D+2 -0.00004 -0.00347 -0.00257 -0.01030 -0.00853 154 8D-2 0.01429 0.00667 -0.00656 -0.00263 -0.00616 155 8 Cu 1S 0.00201 0.00928 -0.00068 -0.00619 0.00003 156 2S -0.08895 0.25000 -0.01812 -0.13728 0.00202 157 3S 0.27556 -0.05662 0.00352 -0.15793 -0.00182 158 4PX 0.04038 0.02688 -0.01331 -0.01676 -0.02588 159 4PY 0.00285 0.01216 -0.00885 0.01292 -0.02142 160 4PZ -0.02473 -0.02264 -0.01771 0.00443 -0.04431 161 5PX -0.08964 -0.15842 0.06195 0.04503 0.08099 162 5PY -0.03211 -0.02341 0.03705 0.01984 0.07048 163 5PZ 0.06567 0.11082 0.07803 -0.03423 0.13944 164 6PX -0.01869 -0.10923 -0.01943 0.03708 -0.04641 165 6PY -0.01287 0.00448 -0.01994 -0.00417 -0.04621 166 6PZ 0.01569 0.05634 -0.05153 -0.01957 -0.08176 167 7D 0 -0.02388 0.02735 -0.07032 0.05360 0.02010 168 7D+1 -0.06679 0.01853 -0.00026 0.01357 0.01205 169 7D-1 -0.00692 0.02392 0.04444 0.00008 -0.03521 170 7D+2 0.04320 0.01986 -0.01314 0.01850 0.01774 171 7D-2 -0.01558 0.03578 0.04340 0.08382 -0.01841 172 8D 0 -0.00713 0.00780 -0.01900 0.01414 0.00535 173 8D+1 -0.01746 0.00387 0.00137 0.00514 0.00352 174 8D-1 -0.00107 0.00691 0.01001 -0.00273 -0.01015 175 8D+2 0.01147 0.00748 -0.00211 0.00079 0.00524 176 8D-2 -0.00608 0.01019 0.01110 0.02381 -0.00505 177 9 C 1S 0.00079 0.00020 0.00004 0.03796 -0.00029 178 2S -0.00058 -0.00032 -0.00012 -0.10128 0.00073 179 3S -0.04836 -0.00169 -0.00012 -0.17944 0.00185 180 4PX -0.00473 -0.15678 -0.08401 0.02930 0.15129 181 4PY -0.00484 -0.06542 -0.06320 -0.08130 0.11285 182 4PZ 0.00409 0.10008 -0.17301 0.01880 0.29962 183 5PX 0.00426 -0.09087 -0.04808 -0.00621 0.09528 184 5PY -0.01823 -0.03710 -0.03621 -0.00050 0.07123 185 5PZ 0.00502 0.05766 -0.09895 0.00498 0.18897 186 10 O 1S 0.00338 -0.00017 0.00000 -0.00812 0.00002 187 2S -0.01003 0.00039 0.00001 0.02399 -0.00008 188 3S -0.01542 0.00132 -0.00006 0.04355 -0.00003 189 4PX 0.00737 0.10362 0.05506 -0.01998 -0.08336 190 4PY -0.00290 0.04336 0.04139 0.05341 -0.06219 191 4PZ -0.00273 -0.06625 0.11347 -0.01182 -0.16510 192 5PX 0.00225 0.07943 0.04239 -0.00750 -0.07092 193 5PY 0.00431 0.03303 0.03184 0.02488 -0.05280 194 5PZ -0.00286 -0.05065 0.08724 -0.00694 -0.14043 91 92 93 94 95 V V V V V EIGENVALUES -- -0.03080 -0.00554 -0.00551 -0.00482 0.01920 1 1 Cu 1S -0.00044 0.00016 0.00234 0.00346 -0.00236 2 2S 0.00602 -0.00260 -0.06181 -0.00602 -0.05527 3 3S -0.02692 -0.01485 -0.32303 -0.09155 -0.97809 4 4PX 0.00238 -0.01814 0.00462 -0.05054 0.02051 5 4PY -0.02027 -0.00936 -0.04475 -0.00191 0.00455 6 4PZ 0.04959 0.04254 -0.00721 -0.02209 0.00985 7 5PX -0.03100 0.03167 0.05746 0.15761 -0.09822 8 5PY 0.08617 0.02263 0.22223 0.07947 -0.00437 9 5PZ -0.16344 -0.06562 0.06241 0.08069 -0.04422 10 6PX 0.04244 0.06490 0.10382 0.21239 -0.45665 11 6PY -0.09124 0.03402 0.23443 0.09679 -0.41189 12 6PZ 0.09091 -0.13682 0.08785 0.10639 -0.26431 13 7D 0 -0.02172 -0.01990 0.02305 -0.01882 -0.01797 14 7D+1 -0.00387 0.00024 -0.02789 0.03684 0.01572 15 7D-1 0.02244 -0.07377 -0.01426 -0.00784 0.01547 16 7D+2 0.04008 -0.01082 -0.00051 0.04010 -0.01069 17 7D-2 -0.01077 0.03321 -0.02567 -0.01704 0.01757 18 8D 0 -0.00688 -0.00691 0.00683 -0.00562 -0.00308 19 8D+1 0.00029 -0.00058 -0.00932 0.01177 0.00243 20 8D-1 0.00684 -0.02319 -0.00509 -0.00177 0.00255 21 8D+2 0.01189 -0.00316 -0.00130 0.01275 -0.00218 22 8D-2 -0.00319 0.01048 -0.00995 -0.00364 0.00274 23 2 Cu 1S -0.00606 -0.00321 0.00225 -0.00321 0.00387 24 2S -0.04769 0.08611 -0.05561 -0.01482 0.11645 25 3S -0.13593 0.11125 -0.07144 -0.04284 0.19232 26 4PX 0.03020 0.04654 -0.03107 0.02341 -0.01946 27 4PY -0.03223 0.00506 -0.00225 -0.01398 -0.00986 28 4PZ -0.00067 -0.02853 0.01997 -0.00776 0.01538 29 5PX -0.12260 -0.19354 0.14726 -0.13458 0.12288 30 5PY 0.11944 -0.01958 0.01845 0.08296 0.08071 31 5PZ 0.00862 0.13701 -0.06821 0.04533 -0.10457 32 6PX -0.15734 -0.39898 0.33405 -0.27035 -0.03566 33 6PY 0.18493 -0.07659 0.08126 0.20837 0.21783 34 6PZ -0.00751 0.33309 -0.11991 0.07656 -0.07057 35 7D 0 0.02553 0.02359 0.03222 -0.02214 0.00818 36 7D+1 0.00565 -0.00442 -0.00430 -0.02779 0.02443 37 7D-1 0.00181 -0.01133 -0.01275 0.00068 0.02199 38 7D+2 0.00867 -0.00071 -0.00165 0.01349 0.00236 39 7D-2 0.03625 -0.00712 -0.02146 -0.03384 -0.00984 40 8D 0 0.00586 0.00588 0.00824 -0.00467 0.00162 41 8D+1 0.00076 -0.00313 -0.00147 -0.00754 0.00284 42 8D-1 -0.00144 -0.00166 -0.00166 0.00116 0.00506 43 8D+2 0.00030 0.00011 -0.00269 0.00516 0.00303 44 8D-2 0.00959 -0.00146 -0.00503 -0.00759 -0.00194 45 3 Cu 1S -0.00040 -0.00226 -0.00133 0.00327 -0.00235 46 2S 0.00409 0.05553 0.02757 -0.00123 -0.05522 47 3S -0.02316 0.29185 0.15102 -0.06530 -0.97812 48 4PX -0.03546 -0.03590 0.02824 -0.00996 0.00225 49 4PY -0.04081 0.01827 0.03334 0.03009 -0.00816 50 4PZ -0.00498 -0.02146 -0.01745 0.04521 -0.02155 51 5PX 0.09975 0.10375 -0.02062 0.00331 -0.01829 52 5PY 0.15261 -0.09107 -0.08490 -0.04326 0.05086 53 5PZ 0.02273 0.17289 0.10247 -0.17612 0.09286 54 6PX -0.03265 0.12960 -0.08586 0.00315 0.07993 55 6PY -0.11888 -0.05957 -0.11014 -0.06111 -0.03057 56 6PZ -0.00904 0.21823 0.13388 -0.23080 0.66474 57 7D 0 0.01302 0.04072 0.01099 0.02109 0.02771 58 7D+1 -0.02201 -0.00970 0.04339 -0.01735 0.01222 59 7D-1 0.01901 -0.01707 0.02312 0.04812 -0.01154 60 7D+2 0.02875 -0.03187 0.04816 -0.01711 -0.00641 61 7D-2 -0.02796 0.00462 -0.03395 -0.02106 -0.01234 62 8D 0 0.00451 0.01452 0.00411 0.00825 0.00429 63 8D+1 -0.00602 -0.00339 0.01426 -0.00505 0.00217 64 8D-1 0.00623 -0.00515 0.00781 0.01477 -0.00227 65 8D+2 0.00772 -0.00927 0.01510 -0.00474 -0.00117 66 8D-2 -0.00867 0.00223 -0.00996 -0.00568 -0.00225 67 4 Cu 1S 0.00073 -0.00019 -0.00008 0.00329 0.00134 68 2S 0.01078 0.00129 0.00546 -0.12183 0.09190 69 3S 0.01786 -0.00032 0.00357 -0.08604 0.00995 70 4PX -0.04251 0.00860 -0.02164 0.02358 -0.00078 71 4PY -0.02418 0.00426 -0.01056 -0.04647 0.00017 72 4PZ 0.03055 -0.02420 -0.00980 0.00381 0.00019 73 5PX 0.14776 -0.04200 0.10254 -0.07729 -0.02134 74 5PY 0.09074 -0.01950 0.05400 0.15564 0.04513 75 5PZ -0.10864 0.11637 0.04683 -0.01148 -0.00529 76 6PX 0.24078 -0.10105 0.24513 -0.20517 0.10655 77 6PY 0.13022 -0.04416 0.12495 0.41184 -0.17612 78 6PZ -0.17039 0.27454 0.11068 -0.03168 0.01366 79 7D 0 0.00822 0.02771 0.02055 -0.01462 0.00704 80 7D+1 0.02141 0.02778 -0.01937 0.00200 -0.00119 81 7D-1 -0.01821 -0.00884 -0.01863 -0.00527 0.00182 82 7D+2 -0.03654 -0.01609 0.01706 -0.01516 0.00697 83 7D-2 0.02587 -0.00393 -0.02138 -0.02435 0.01017 84 8D 0 0.00195 0.00575 0.00430 -0.00344 0.00199 85 8D+1 0.00441 0.00587 -0.00392 0.00047 -0.00034 86 8D-1 -0.00849 -0.00210 -0.00392 -0.00126 0.00048 87 8D+2 -0.01265 -0.00342 0.00382 -0.00356 0.00190 88 8D-2 0.00959 -0.00074 -0.00451 -0.00561 0.00293 89 5 Cu 1S 0.00264 0.00349 0.00190 -0.00298 0.00392 90 2S 0.02447 -0.09312 -0.04593 -0.01716 0.11650 91 3S 0.06629 -0.11802 -0.05624 -0.04594 0.18840 92 4PX 0.03117 -0.01064 -0.00478 0.01131 -0.00016 93 4PY 0.04028 0.00814 0.00542 -0.01765 -0.00425 94 4PZ -0.00947 -0.05803 -0.02988 0.01684 -0.02666 95 5PX -0.11410 0.03377 0.04352 -0.06514 -0.00529 96 5PY -0.15171 -0.03999 -0.01183 0.10453 0.04219 97 5PZ 0.04081 0.25286 0.12861 -0.09951 0.17841 98 6PX -0.20173 0.03108 0.12203 -0.14811 -0.10431 99 6PY -0.23845 -0.05120 0.02082 0.24742 0.20214 100 6PZ 0.05446 0.56339 0.28169 -0.17705 0.07837 101 7D 0 -0.00474 -0.00541 0.00374 0.01492 -0.02705 102 7D+1 -0.01780 0.01933 -0.03456 0.01974 0.00204 103 7D-1 -0.02114 0.00438 -0.01719 -0.02868 -0.01595 104 7D+2 -0.01701 -0.00764 0.01429 -0.01640 0.01016 105 7D-2 -0.01330 0.00541 -0.01374 -0.03044 0.01276 106 8D 0 -0.00085 -0.00296 0.00021 0.00508 -0.00288 107 8D+1 -0.00681 0.00448 -0.00959 0.00533 0.00157 108 8D-1 -0.00800 0.00218 -0.00445 -0.00798 -0.00480 109 8D+2 -0.00541 -0.00102 0.00132 -0.00308 0.00250 110 8D-2 -0.00185 0.00056 -0.00217 -0.00608 0.00293 111 6 Cu 1S 0.00021 0.00009 -0.00008 0.00049 0.00158 112 2S 0.00857 -0.00087 -0.00298 0.06544 0.02298 113 3S 0.00352 -0.00475 -0.02080 0.44998 0.60512 114 4PX 0.01319 -0.01711 0.03718 0.00107 -0.00633 115 4PY 0.00301 -0.00424 0.02102 0.00096 0.01105 116 4PZ -0.00781 0.04245 0.01700 0.00140 -0.00104 117 5PX -0.03121 0.03472 -0.07053 -0.03791 0.04789 118 5PY -0.00578 0.00373 -0.04184 0.06782 -0.08708 119 5PZ 0.01813 -0.08157 -0.03303 -0.00992 0.00951 120 6PX 0.12624 -0.02384 0.06666 -0.13753 -0.54354 121 6PY 0.06224 -0.00837 0.02065 0.26132 1.01590 122 6PZ -0.08526 0.06715 0.03071 -0.02160 -0.10009 123 7D 0 0.01203 0.00134 0.00494 0.00862 0.01780 124 7D+1 0.04282 -0.02836 -0.03908 -0.00340 -0.00211 125 7D-1 -0.02392 0.08729 0.02010 0.00505 0.00502 126 7D+2 -0.06162 0.02029 -0.07945 0.00499 0.01669 127 7D-2 0.03377 -0.03269 0.04018 0.01358 0.02617 128 8D 0 0.00273 0.00083 0.00189 -0.00161 0.00064 129 8D+1 0.01106 -0.00768 -0.01144 -0.00036 0.00009 130 8D-1 -0.00199 0.02473 0.00553 0.00031 0.00011 131 8D+2 -0.01143 0.00555 -0.02218 -0.00251 0.00036 132 8D-2 0.00473 -0.00930 0.01139 -0.00215 0.00093 133 7 Cu 1S 0.00323 -0.00019 -0.00373 -0.00327 0.00394 134 2S 0.02939 0.00501 0.10459 -0.00872 0.11667 135 3S 0.08104 0.00496 0.13506 -0.03484 0.18815 136 4PX 0.00923 -0.00235 -0.04061 -0.00435 0.02202 137 4PY 0.03060 -0.00217 -0.04441 -0.03000 0.01102 138 4PZ -0.04006 -0.00015 -0.02481 -0.00649 0.01129 139 5PX -0.03749 -0.00131 0.17825 0.02118 -0.15458 140 5PY -0.11974 0.00508 0.18900 0.17091 -0.06149 141 5PZ 0.14645 0.02656 0.10608 0.03522 -0.07785 142 6PX -0.06101 -0.01849 0.43214 0.00981 -0.18198 143 6PY -0.17382 0.00063 0.36993 0.36418 0.14919 144 6PZ 0.25112 0.10602 0.24243 0.06162 -0.05611 145 7D 0 -0.02841 0.03273 0.00117 -0.03013 0.01689 146 7D+1 -0.00862 0.03134 -0.00014 0.01284 -0.02612 147 7D-1 -0.01604 0.00169 -0.00143 0.01600 -0.00665 148 7D+2 -0.01502 -0.01626 0.00829 -0.03530 -0.01439 149 7D-2 -0.00461 -0.00732 0.00172 0.00446 -0.00552 150 8D 0 -0.00810 0.00819 -0.00019 -0.00671 0.00292 151 8D+1 -0.00391 0.00710 0.00054 0.00286 -0.00474 152 8D-1 -0.00642 0.00303 0.00044 0.00480 0.00015 153 8D+2 -0.00455 -0.00335 0.00157 -0.00877 -0.00374 154 8D-2 0.00112 -0.00282 0.00202 0.00337 0.00160 155 8 Cu 1S -0.00013 0.00210 -0.00153 0.00335 -0.00236 156 2S -0.02788 -0.05114 0.03369 -0.00307 -0.05487 157 3S 0.03367 -0.27382 0.18479 -0.06681 -0.97194 158 4PX 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-0.00302 0.00119 2 2S -0.00031 -0.02531 -0.03893 0.02361 -0.05059 3 3S -0.00277 -0.24611 -0.41004 0.86567 -0.48980 4 4PX 0.01184 -0.01206 -0.00836 0.03169 -0.00588 5 4PY 0.00399 0.01402 0.01980 0.02926 -0.01096 6 4PZ -0.02648 0.00969 -0.00995 0.01798 -0.00275 7 5PX -0.05820 0.08126 0.05497 -0.13023 0.07349 8 5PY -0.01956 -0.05218 -0.08281 -0.12415 0.02999 9 5PZ 0.13078 -0.05965 0.07517 -0.07222 0.02586 10 6PX -0.05009 0.06407 0.19145 0.03569 0.62565 11 6PY -0.01833 -0.26318 -0.32716 0.11365 0.30631 12 6PZ 0.11082 0.09163 -0.04666 0.02494 0.34519 13 7D 0 -0.04859 -0.00877 -0.04014 0.00770 0.04421 14 7D+1 -0.04815 0.01565 -0.00247 -0.01124 -0.02955 15 7D-1 -0.00015 0.01056 -0.00196 -0.02211 -0.00125 16 7D+2 0.02649 -0.03157 -0.03388 0.01038 0.01348 17 7D-2 0.01071 -0.02378 -0.01663 -0.03710 0.02819 18 8D 0 -0.01212 -0.00134 -0.00914 0.00423 0.01200 19 8D+1 -0.01144 0.00260 -0.00213 -0.00557 -0.00708 20 8D-1 -0.00192 0.00322 -0.00122 -0.00719 0.00104 21 8D+2 0.00605 -0.00845 -0.00966 0.00256 0.00359 22 8D-2 0.00342 -0.00643 -0.00381 -0.01109 0.01045 23 2 Cu 1S 0.00000 -0.00141 0.00013 0.00157 -0.00188 24 2S 0.00009 -0.03354 0.00373 -0.06194 -0.07906 25 3S 0.00053 -0.29930 0.03291 -0.70989 -0.80862 26 4PX 0.02732 0.01544 -0.00951 0.00651 0.00038 27 4PY 0.01910 -0.05684 -0.00030 -0.00556 0.02301 28 4PZ 0.04702 0.01221 -0.01478 -0.00166 -0.00960 29 5PX -0.12595 -0.05084 0.04640 0.04465 0.00446 30 5PY -0.08806 0.27099 0.00397 0.06501 -0.06095 31 5PZ -0.21685 -0.07061 0.07859 -0.05172 0.02224 32 6PX -0.41159 -0.18402 0.16339 0.72764 0.39419 33 6PY -0.28666 1.20954 -0.00922 0.29458 -0.32850 34 6PZ -0.70703 -0.34876 0.29758 -0.54073 -0.09847 35 7D 0 -0.02568 -0.01215 0.01124 0.01090 -0.00976 36 7D+1 0.00470 0.00022 -0.01211 0.05202 -0.00601 37 7D-1 0.01126 0.01277 0.00824 0.02076 0.00824 38 7D+2 0.00067 0.00131 -0.01157 -0.02397 0.00813 39 7D-2 0.01544 -0.03110 0.00090 -0.01179 -0.02064 40 8D 0 -0.00108 -0.00121 0.00130 0.00288 -0.00180 41 8D+1 -0.00161 0.00088 -0.00212 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-0.00262 0.05010 62 8D 0 -0.00256 -0.00355 0.00451 -0.01345 0.00167 63 8D+1 0.01493 0.00730 -0.00175 -0.00514 0.00017 64 8D-1 0.00723 -0.00018 0.00888 0.00472 -0.00211 65 8D+2 -0.00480 -0.00211 0.00613 -0.00017 0.01003 66 8D-2 0.00510 -0.00478 0.00979 0.00089 0.01445 67 4 Cu 1S 0.00000 0.00015 -0.00004 0.00062 -0.00211 68 2S 0.00000 -0.00461 0.00137 -0.07584 0.14168 69 3S 0.00010 -0.05216 0.01212 -0.68114 1.67377 70 4PX 0.00020 0.04026 0.02045 -0.00840 0.00024 71 4PY 0.00012 0.01849 0.01530 0.01382 0.00004 72 4PZ 0.00009 -0.02515 0.04394 -0.00033 -0.00022 73 5PX -0.00080 -0.17262 -0.08566 0.00785 0.05541 74 5PY -0.00048 -0.07281 -0.06548 -0.00728 -0.10046 75 5PZ -0.00036 0.10549 -0.18494 -0.00341 0.00909 76 6PX -0.00144 -0.40038 -0.18730 -0.32863 0.55916 77 6PY -0.00067 -0.13622 -0.15507 0.62243 -0.93951 78 6PZ 0.00072 0.23250 -0.41227 -0.06743 0.06415 79 7D 0 -0.00014 0.00973 -0.03086 0.02464 -0.01681 80 7D+1 0.00019 0.03089 0.00531 -0.00454 0.00479 81 7D-1 0.00003 0.01303 0.00795 0.00616 -0.00153 82 7D+2 0.00005 -0.00971 0.00445 0.02472 -0.01589 83 7D-2 0.00008 0.00476 0.01608 0.03731 -0.02775 84 8D 0 -0.00003 0.00186 -0.00576 0.00866 -0.00765 85 8D+1 0.00005 0.00546 0.00341 -0.00139 0.00151 86 8D-1 0.00000 0.00516 -0.00220 0.00211 -0.00133 87 8D+2 0.00003 0.00184 0.00322 0.00848 -0.00724 88 8D-2 0.00001 -0.00132 0.00213 0.01298 -0.01191 89 5 Cu 1S 0.00000 0.00076 -0.00141 0.00143 -0.00174 90 2S -0.00032 0.01719 -0.03325 -0.06488 -0.07576 91 3S -0.00427 0.11945 -0.26937 -0.73902 -0.75632 92 4PX -0.05078 -0.02381 0.01808 0.00543 -0.01037 93 4PY -0.02706 0.01384 -0.05006 -0.00881 0.02118 94 4PZ 0.00508 0.00543 -0.00841 0.00432 0.00983 95 5PX 0.23441 0.11851 -0.07837 -0.02351 0.03415 96 5PY 0.12494 -0.05988 0.23469 0.05654 -0.06035 97 5PZ -0.02286 -0.03141 0.05804 0.08450 -0.01676 98 6PX 0.76339 0.46937 -0.38332 0.01615 0.30887 99 6PY 0.40960 -0.31123 1.06262 0.13895 -0.47223 100 6PZ -0.07426 -0.15464 0.31053 0.97207 0.26773 101 7D 0 0.00436 0.00463 -0.00865 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-0.13974 180 4PX 0.00078 0.15400 0.07789 -0.01628 -0.00082 181 4PY 0.00042 0.06532 0.05946 0.02506 0.01022 182 4PZ 0.00032 -0.09451 0.16848 0.00051 -0.00370 183 5PX 0.00052 0.11097 0.05567 0.01623 0.05142 184 5PY 0.00025 0.04359 0.04327 -0.03834 -0.09571 185 5PZ 0.00015 -0.06673 0.12074 0.00783 0.00986 186 10 O 1S 0.00000 0.00127 -0.00027 -0.00062 -0.02890 187 2S 0.00000 -0.00357 0.00074 0.00399 0.08659 188 3S -0.00002 -0.00769 0.00156 -0.00423 0.13774 189 4PX -0.00026 -0.04872 -0.02361 0.00469 -0.00449 190 4PY -0.00014 -0.02194 -0.01792 -0.00721 0.01021 191 4PZ -0.00011 0.03059 -0.05141 -0.00013 -0.00189 192 5PX -0.00030 -0.05995 -0.02977 0.00026 0.00738 193 5PY -0.00016 -0.02460 -0.02308 0.00261 -0.01757 194 5PZ -0.00012 0.03653 -0.06468 -0.00186 0.00275 101 102 103 104 105 V V V V V EIGENVALUES -- 0.04219 0.04223 0.04459 0.04469 0.04949 1 1 Cu 1S -0.00086 -0.00136 0.00272 0.00218 -0.00060 2 2S -0.11154 -0.18830 -0.02811 -0.02187 -0.00378 3 3S -1.52059 -2.55780 -0.51774 -0.40215 0.01015 4 4PX 0.00215 0.01685 -0.02105 0.00072 0.00680 5 4PY 0.00479 0.01238 -0.01401 -0.00485 0.00997 6 4PZ 0.01829 -0.00080 0.01194 -0.03065 -0.02288 7 5PX 0.06397 0.02542 0.12671 -0.00537 -0.01796 8 5PY 0.05657 0.06304 0.13926 0.07098 -0.03777 9 5PZ -0.06643 0.08356 -0.06553 0.19130 0.05813 10 6PX -0.07898 -0.27718 1.76680 0.70163 -0.66094 11 6PY 0.30714 0.47225 0.54132 0.17809 -1.01101 12 6PZ -0.19363 0.07969 -0.06912 1.57680 2.54527 13 7D 0 0.01169 -0.01499 -0.01149 0.02393 0.00664 14 7D+1 0.02025 -0.00623 -0.03070 0.01715 0.00361 15 7D-1 0.00015 0.00355 0.00102 -0.03111 -0.00772 16 7D+2 -0.01217 0.00249 0.01311 -0.01630 -0.00456 17 7D-2 -0.00366 0.00334 -0.03036 -0.01734 0.01111 18 8D 0 0.00720 -0.00771 -0.00537 0.00636 -0.00025 19 8D+1 0.00978 -0.00548 -0.00797 0.00681 -0.00084 20 8D-1 -0.00243 -0.00045 0.00199 -0.00745 -0.00236 21 8D+2 -0.00677 0.00129 0.00306 -0.00589 -0.00028 22 8D-2 -0.00487 -0.00414 -0.00623 -0.00326 0.00259 23 2 Cu 1S 0.00067 -0.00001 0.00015 -0.00112 0.00047 24 2S 0.09790 -0.00155 -0.01585 0.10829 -0.01323 25 3S 1.03477 -0.01700 -0.28939 2.00574 -0.36888 26 4PX 0.00557 0.00620 0.00664 -0.02820 0.00488 27 4PY 0.00705 0.00426 0.00054 0.00943 0.03331 28 4PZ -0.00582 0.01092 0.00268 0.01337 -0.00538 29 5PX -0.10782 0.00691 0.00695 0.03183 0.00860 30 5PY -0.01249 0.00410 0.01523 -0.05501 -0.17526 31 5PZ 0.06816 0.00775 0.01715 0.00861 0.00748 32 6PX -0.72466 0.51905 -0.56008 -0.69655 -0.11761 33 6PY -0.18949 0.35777 -0.52739 0.50946 2.51021 34 6PZ 0.51648 0.86233 -1.13270 -0.05149 -0.16148 35 7D 0 0.00447 0.03178 0.00924 -0.01380 0.00120 36 7D+1 -0.01235 -0.04083 0.01953 -0.00486 0.00235 37 7D-1 0.01033 0.03572 -0.03144 -0.00057 0.01732 38 7D+2 0.02209 -0.04213 0.02232 0.00557 0.00693 39 7D-2 0.00175 -0.00468 -0.00897 -0.02666 -0.04086 40 8D 0 -0.00010 0.01016 0.00503 -0.00361 0.00098 41 8D+1 -0.00680 -0.01052 0.00218 -0.00837 0.00245 42 8D-1 0.00295 0.00791 -0.00447 0.00010 0.00388 43 8D+2 0.00866 -0.01059 0.00095 0.00663 0.00035 44 8D-2 -0.00097 -0.00248 -0.00264 -0.00567 -0.00710 45 3 Cu 1S -0.00083 0.00140 -0.00323 0.00134 -0.00178 46 2S -0.10463 0.19220 0.03377 -0.01342 -0.01403 47 3S -1.42370 2.60937 0.61937 -0.24504 0.00289 48 4PX -0.01457 -0.00551 0.00875 0.02933 0.00358 49 4PY -0.00706 -0.00434 0.00679 0.01513 0.02986 50 4PZ -0.00972 0.01988 -0.02261 0.00606 -0.00362 51 5PX 0.07065 0.06808 -0.02571 -0.18824 0.00955 52 5PY 0.05966 0.00153 -0.08604 -0.07398 -0.10911 53 5PZ -0.05389 0.08286 0.17403 -0.05090 0.02809 54 6PX 0.01659 0.36315 -0.58278 -1.10423 -0.50280 55 6PY 0.35821 -0.42582 0.34990 -0.87268 -3.13525 56 6PZ -0.02732 0.06556 1.89720 -0.64874 0.04017 57 7D 0 -0.00082 -0.00656 0.03445 -0.01812 0.01151 58 7D+1 0.02152 0.00833 0.01893 0.01801 0.00517 59 7D-1 0.00798 0.00723 -0.00533 0.01058 -0.01048 60 7D+2 -0.01369 -0.00295 -0.00883 -0.03573 0.00772 61 7D-2 0.00505 0.00997 0.01578 0.02471 0.02579 62 8D 0 -0.00402 0.00273 0.00613 -0.00379 0.00162 63 8D+1 0.01050 0.00612 0.00427 0.00687 -0.00058 64 8D-1 0.00493 0.00247 0.00026 0.00289 -0.00294 65 8D+2 -0.00838 -0.00090 -0.00234 -0.01079 0.00171 66 8D-2 0.00300 0.00706 0.00555 0.00709 0.00477 67 4 Cu 1S 0.00007 -0.00001 0.00001 -0.00003 0.00002 68 2S -0.00695 0.00026 -0.00079 0.00352 -0.00448 69 3S -0.08412 0.00269 -0.01293 0.04970 -0.06347 70 4PX -0.00388 -0.00227 0.00971 0.02221 0.00704 71 4PY -0.00102 -0.00171 0.00778 0.00991 0.00424 72 4PZ 0.00270 -0.00423 0.02393 -0.01221 -0.01057 73 5PX 0.07355 0.04580 -0.03461 -0.07796 -0.04738 74 5PY 0.03595 0.03314 -0.02695 -0.03673 -0.02262 75 5PZ -0.05579 0.08281 -0.08412 0.04340 0.06670 76 6PX 0.33848 0.21787 0.04659 0.13525 1.84043 77 6PY 0.20965 0.15531 0.04073 0.04662 0.76879 78 6PZ -0.27226 0.39469 0.11902 -0.06890 -2.50955 79 7D 0 0.00603 -0.02250 0.03789 -0.00855 -0.00111 80 7D+1 0.01799 0.03446 -0.00227 -0.03857 -0.01174 81 7D-1 0.04476 -0.03456 -0.01280 -0.01363 0.04999 82 7D+2 0.03069 0.03566 -0.00447 0.01661 0.02748 83 7D-2 -0.02898 0.00138 -0.02071 -0.00670 -0.02750 84 8D 0 0.00117 -0.00440 0.00768 -0.00198 0.00005 85 8D+1 0.00312 0.00906 0.00138 -0.00781 -0.00169 86 8D-1 0.01169 -0.01008 -0.00544 -0.00087 0.00778 87 8D+2 0.00933 0.00961 0.00086 0.00589 0.00428 88 8D-2 -0.00788 -0.00064 -0.00458 -0.00350 -0.00404 89 5 Cu 1S -0.00020 0.00054 -0.00100 0.00035 -0.00033 90 2S -0.04366 0.08311 0.10398 -0.04225 0.01070 91 3S -0.44003 0.85799 1.92478 -0.78861 0.32031 92 4PX 0.01141 0.00413 -0.00810 0.00817 -0.00999 93 4PY 0.00207 0.00767 0.01465 -0.00308 -0.03016 94 4PZ -0.00642 0.00836 -0.02589 0.01014 -0.01056 95 5PX 0.01796 -0.01365 0.03599 0.00817 0.04774 96 5PY -0.00132 0.01615 -0.04861 0.03215 0.16286 97 5PZ 0.06004 -0.11051 0.00350 -0.00355 0.02253 98 6PX 0.83464 0.39444 -0.81451 -1.00536 -0.58536 99 6PY 0.46006 0.20867 0.36973 -0.88386 -2.27624 100 6PZ 0.34185 -0.83097 -0.32464 0.26416 -0.38351 101 7D 0 -0.00118 0.01899 -0.00250 0.00071 0.00916 102 7D+1 -0.04340 -0.01254 0.01020 -0.00380 0.01660 103 7D-1 -0.01706 -0.02701 -0.01511 0.01146 0.03900 104 7D+2 -0.04406 -0.01650 0.00506 0.03783 -0.00360 105 7D-2 0.02009 0.01987 -0.02588 -0.01753 0.01871 106 8D 0 -0.00165 0.00807 0.00721 -0.00225 0.00324 107 8D+1 -0.01396 -0.00220 0.00366 -0.00541 0.00345 108 8D-1 -0.00360 -0.00986 -0.00693 0.00126 0.00699 109 8D+2 -0.01015 -0.00396 -0.00021 0.00534 -0.00101 110 8D-2 0.00467 0.00359 -0.00569 -0.00189 0.00242 111 6 Cu 1S -0.00016 0.00000 0.00002 -0.00007 0.00006 112 2S -0.00497 -0.00009 -0.00002 0.00080 0.00006 113 3S -0.08258 0.00307 -0.00237 0.03416 -0.02952 114 4PX -0.00899 -0.00538 0.00338 0.00722 -0.02475 115 4PY -0.00383 -0.00388 0.00271 0.00296 -0.00927 116 4PZ 0.00657 -0.00973 0.00830 -0.00392 0.03306 117 5PX 0.04588 0.03058 -0.03826 -0.08065 0.12079 118 5PY 0.02822 0.02138 -0.02852 -0.04013 0.05137 119 5PZ -0.03744 0.05525 -0.09247 0.04605 -0.16472 120 6PX -0.15120 -0.13583 -0.10349 -0.24536 1.61821 121 6PY -0.18999 -0.08903 -0.09959 -0.04192 0.59770 122 6PZ 0.15617 -0.23353 -0.27897 0.11752 -2.13412 123 7D 0 0.00902 -0.02368 -0.02996 0.00671 -0.01671 124 7D+1 0.02484 0.00788 -0.00327 0.02933 -0.02633 125 7D-1 0.01245 0.00471 0.01783 0.00451 0.00655 126 7D+2 -0.00608 0.00533 -0.00125 -0.02064 0.01810 127 7D-2 0.00000 0.01275 0.01770 0.01078 -0.00448 128 8D 0 0.00410 -0.01006 -0.00893 0.00183 -0.00295 129 8D+1 0.01052 0.00213 -0.00074 0.00898 -0.00497 130 8D-1 0.00382 0.00370 0.00498 0.00173 0.00171 131 8D+2 -0.00391 0.00086 -0.00007 -0.00590 0.00372 132 8D-2 0.00157 0.00585 0.00530 0.00258 -0.00088 133 7 Cu 1S -0.00021 -0.00053 0.00086 0.00062 -0.00010 134 2S -0.04721 -0.08167 -0.08757 -0.06919 0.00453 135 3S -0.48200 -0.84878 -1.61983 -1.28955 0.13251 136 4PX 0.01074 0.00618 -0.00983 -0.00525 -0.00562 137 4PY 0.00137 -0.00018 -0.02398 -0.01791 -0.00755 138 4PZ -0.00749 0.01033 -0.00414 -0.00953 0.03059 139 5PX -0.03899 -0.07160 -0.03007 -0.01182 0.03934 140 5PY -0.04197 -0.07572 0.04260 0.03813 0.04805 141 5PZ -0.03412 -0.03714 0.00857 -0.02089 -0.15686 142 6PX 0.02494 -0.79377 0.43381 -0.35785 -0.46908 143 6PY -0.11316 -0.48973 -0.54880 -0.70030 -0.65267 144 6PZ -1.00521 0.18059 -0.82479 0.97271 2.11811 145 7D 0 -0.02029 0.01071 0.01697 0.00344 0.03472 146 7D+1 -0.00206 0.00229 0.01088 -0.01442 0.03301 147 7D-1 -0.06113 0.02350 -0.02606 0.02501 0.00681 148 7D+2 0.00048 0.01017 0.00995 0.02632 -0.00616 149 7D-2 0.01514 -0.03610 0.01188 -0.00755 -0.00783 150 8D 0 -0.00567 0.00535 0.00731 0.00081 0.00582 151 8D+1 -0.00258 0.00041 0.00016 -0.00585 0.00629 152 8D-1 -0.01663 0.00380 -0.00606 -0.00084 0.00174 153 8D+2 0.00239 0.00424 0.00369 0.00655 -0.00103 154 8D-2 0.00241 -0.01192 -0.00410 -0.00373 -0.00127 155 8 Cu 1S 0.00147 -0.00003 0.00048 -0.00337 0.00228 156 2S 0.22156 -0.00378 -0.00565 0.03429 0.01930 157 3S 3.00253 -0.04954 -0.10087 0.63302 0.00244 158 4PX 0.01706 -0.00879 0.01881 -0.01627 0.01212 159 4PY 0.00409 -0.00600 0.01191 -0.00244 -0.03288 160 4PZ -0.01182 -0.01434 0.02619 0.01650 -0.00266 161 5PX 0.09584 0.05127 -0.12236 0.15141 -0.07248 162 5PY 0.00050 0.03676 -0.06612 -0.02642 0.13143 163 5PZ -0.05415 0.09087 -0.15652 -0.11339 0.01284 164 6PX 0.35594 0.10896 -0.83545 1.17773 -0.84407 165 6PY -0.51157 0.08819 -0.61341 1.04760 3.36555 166 6PZ 0.00269 0.19306 -0.95436 -1.36230 0.08234 167 7D 0 0.00231 -0.02300 -0.02891 -0.00198 -0.01701 168 7D+1 0.00556 0.00285 -0.00501 -0.02946 0.00282 169 7D-1 0.00117 0.01186 0.03254 0.00493 -0.02077 170 7D+2 -0.00290 -0.00072 -0.01989 0.02611 -0.02689 171 7D-2 0.00281 0.01445 0.02149 0.01396 -0.01718 172 8D 0 0.00232 -0.01258 -0.00962 0.00020 -0.00402 173 8D+1 -0.00166 0.00113 -0.00168 -0.00481 -0.00013 174 8D-1 0.00098 0.00715 0.00977 0.00159 -0.00443 175 8D+2 0.00389 -0.00110 -0.00526 0.00475 -0.00476 176 8D-2 0.00420 0.00802 0.00681 0.00457 -0.00268 177 9 C 1S -0.00052 0.00003 0.00001 -0.00025 0.00000 178 2S 0.00014 -0.00001 -0.00022 0.00149 -0.00057 179 3S 0.00604 -0.00048 0.00092 -0.00164 0.00216 180 4PX -0.06992 -0.04231 0.03887 0.09022 -0.06323 181 4PY -0.02911 -0.03042 0.03112 0.03888 -0.02229 182 4PZ 0.05097 -0.07635 0.09545 -0.04933 0.08268 183 5PX -0.06349 -0.03567 0.03151 0.07616 -0.06758 184 5PY -0.01628 -0.02650 0.02638 0.02911 -0.01820 185 5PZ 0.04230 -0.06500 0.07862 -0.04061 0.08425 186 10 O 1S 0.00101 -0.00002 -0.00010 0.00039 0.00071 187 2S -0.00316 0.00008 0.00025 -0.00099 -0.00216 188 3S -0.00357 -0.00008 0.00069 -0.00257 -0.00281 189 4PX 0.02537 0.01645 0.00314 0.00770 0.03904 190 4PY 0.01084 0.01177 0.00242 0.00376 0.01440 191 4PZ -0.01845 0.02962 0.00812 -0.00449 -0.05267 192 5PX 0.03037 0.01898 -0.00954 -0.02271 0.03131 193 5PY 0.01368 0.01357 -0.00771 -0.00981 0.01070 194 5PZ -0.02250 0.03422 -0.02348 0.01248 -0.04134 106 107 108 109 110 V V V V V EIGENVALUES -- 0.04951 0.06113 0.06808 0.07005 0.07009 1 1 Cu 1S 0.00236 0.00085 -0.00141 0.00175 0.00418 2 2S 0.01976 0.09411 0.02407 -0.00273 -0.01434 3 3S 0.00897 1.08387 0.53561 -0.36278 -0.95986 4 4PX 0.01893 -0.00076 -0.04382 -0.02533 0.01181 5 4PY -0.02897 -0.00800 0.02695 0.01083 0.04052 6 4PZ -0.00242 -0.00200 -0.02042 0.05134 -0.01618 7 5PX -0.06104 -0.00518 0.28880 0.23648 0.03506 8 5PY 0.13271 0.02671 -0.23735 -0.01699 -0.14955 9 5PZ 0.01045 0.00579 0.12885 -0.34197 0.19330 10 6PX -2.23764 0.31208 0.21449 0.88287 1.62428 11 6PY 2.65469 -0.34850 -1.44534 0.24472 0.74726 12 6PZ 0.09332 0.09306 -0.08186 0.11707 0.98708 13 7D 0 -0.01870 -0.01074 -0.01732 -0.01404 0.00176 14 7D+1 0.01334 -0.01635 0.02235 0.00894 0.00427 15 7D-1 -0.01170 0.00343 0.00455 -0.04841 0.01791 16 7D+2 -0.00216 -0.04317 0.01153 -0.00395 0.01211 17 7D-2 -0.03211 -0.01141 -0.00851 0.01778 -0.01641 18 8D 0 -0.00436 -0.00501 -0.00207 -0.00051 -0.00145 19 8D+1 0.00301 -0.00240 0.00233 0.00306 -0.00070 20 8D-1 -0.00207 0.00082 -0.00002 -0.00803 0.00185 21 8D+2 0.00008 -0.01119 0.00182 -0.00225 0.00118 22 8D-2 -0.00541 -0.00433 -0.00209 0.00094 -0.00520 23 2 Cu 1S -0.00014 -0.00071 0.00132 0.00220 0.00022 24 2S 0.00419 -0.01203 -0.02152 -0.03438 -0.00329 25 3S 0.11482 -0.76510 -0.90326 -1.25806 -0.11920 26 4PX 0.01411 -0.00296 0.02309 0.07281 0.01840 27 4PY 0.00116 -0.00941 -0.02975 0.01076 0.00925 28 4PZ 0.02861 0.00575 -0.00085 -0.04964 0.01390 29 5PX -0.08606 0.05935 -0.05761 -0.33931 -0.07449 30 5PY -0.00679 0.06796 0.15641 -0.04185 -0.03441 31 5PZ -0.14631 -0.06310 -0.03220 0.22476 -0.04491 32 6PX 1.15019 0.46733 -0.00748 0.88796 -0.37529 33 6PY 0.03730 -0.82386 0.94058 -0.42090 -0.38234 34 6PZ 1.96963 0.06315 -0.39116 -0.21969 -0.82351 35 7D 0 0.04179 -0.00980 -0.02337 0.00505 -0.02298 36 7D+1 -0.01205 -0.01727 -0.00844 0.00489 0.00313 37 7D-1 -0.01826 -0.03974 -0.01107 -0.00494 0.01280 38 7D+2 -0.00733 -0.02676 -0.01608 -0.00657 -0.00203 39 7D-2 -0.01176 0.01903 -0.02693 0.00420 0.01579 40 8D 0 0.00721 -0.00016 -0.00442 0.00237 -0.00125 41 8D+1 -0.00293 -0.00427 0.00023 0.00761 -0.00303 42 8D-1 -0.00325 -0.00587 -0.00552 0.00107 0.00671 43 8D+2 -0.00121 -0.00161 -0.00819 -0.00346 -0.00500 44 8D-2 -0.00209 0.00539 -0.00299 0.00013 0.00268 45 3 Cu 1S -0.00164 0.00082 -0.00151 0.00256 -0.00371 46 2S -0.01486 0.09400 0.02409 -0.00558 0.01269 47 3S -0.01917 1.08913 0.55015 -0.54917 0.85076 48 4PX -0.02774 0.00352 -0.01725 -0.05457 -0.01743 49 4PY 0.01274 -0.00491 0.04539 -0.00365 -0.03888 50 4PZ 0.00002 0.00558 0.02631 -0.00838 0.02409 51 5PX 0.09187 -0.01441 0.13771 0.37447 0.16057 52 5PY -0.06642 0.01921 -0.34236 0.04743 0.25312 53 5PZ 0.01576 -0.01101 -0.13605 -0.06146 -0.00028 54 6PX 2.89081 0.22018 0.65186 0.29750 0.15518 55 6PY -1.20209 -0.42519 -1.15850 -0.23893 0.45680 56 6PZ -0.33577 -0.06628 0.68485 -1.23895 1.75748 57 7D 0 0.01072 -0.02186 0.01418 0.00505 0.00298 58 7D+1 0.00347 0.01679 -0.00239 -0.02473 -0.01096 59 7D-1 -0.00861 -0.03584 0.01737 -0.00778 -0.02063 60 7D+2 0.02320 -0.00689 -0.01152 -0.03791 -0.02089 61 7D-2 0.01491 -0.01732 -0.01908 0.01574 0.01851 62 8D 0 0.00104 -0.00513 0.00077 -0.00140 0.00251 63 8D+1 0.00218 0.00419 -0.00089 -0.00192 -0.00002 64 8D-1 -0.00105 -0.00841 0.00261 -0.00033 -0.00237 65 8D+2 0.00445 -0.00363 -0.00143 -0.00760 -0.00291 66 8D-2 0.00327 -0.00698 -0.00250 0.00226 0.00509 67 4 Cu 1S -0.00002 -0.00126 -0.00185 -0.00019 0.00001 68 2S 0.00117 -0.05402 0.09591 0.00532 -0.00022 69 3S 0.01731 -0.40856 2.31645 0.15873 -0.00870 70 4PX -0.00880 -0.00664 0.03890 0.02201 0.01525 71 4PY -0.00585 0.01123 -0.07516 0.00339 0.01033 72 4PZ -0.00834 -0.00061 0.00845 -0.01773 0.02105 73 5PX 0.05637 -0.00535 -0.15071 -0.08100 -0.05545 74 5PY 0.03600 0.01399 0.28803 -0.01025 -0.03726 75 5PZ 0.05258 -0.00308 -0.03137 0.06402 -0.07634 76 6PX -2.13215 -0.64463 0.10817 -0.20089 -0.15315 77 6PY -1.34480 1.31066 -0.04142 -0.05842 -0.10615 78 6PZ -1.97992 -0.17347 -0.06333 0.17632 -0.21319 79 7D 0 0.00258 0.02272 0.00508 0.01124 -0.02123 80 7D+1 -0.02909 -0.00312 -0.00227 0.02234 0.00730 81 7D-1 0.02952 0.00700 0.00210 0.00680 0.00921 82 7D+2 -0.04549 0.02253 0.00687 -0.00953 0.00035 83 7D-2 0.02007 0.03267 0.00768 0.00149 0.01307 84 8D 0 0.00048 0.00643 -0.00544 0.00284 -0.00699 85 8D+1 -0.00459 -0.00089 0.00031 0.00643 0.00578 86 8D-1 0.00452 0.00177 -0.00175 0.00695 -0.00142 87 8D+2 -0.00707 0.00628 -0.00506 0.00046 0.00462 88 8D-2 0.00298 0.00940 -0.00753 -0.00383 0.00253 89 5 Cu 1S -0.00034 -0.00088 0.00140 -0.00117 0.00172 90 2S 0.00843 -0.01369 -0.02806 0.01560 -0.02540 91 3S 0.25646 -0.78464 -1.06021 0.59907 -0.94396 92 4PX 0.02914 0.00304 0.01758 0.01106 0.02146 93 4PY -0.00808 -0.00847 -0.03357 0.00940 0.00168 94 4PZ -0.01338 -0.00730 0.02044 -0.05139 0.06905 95 5PX -0.16000 -0.01390 -0.07870 -0.03153 -0.09106 96 5PY 0.04709 0.05044 0.16036 -0.03907 0.00535 97 5PZ 0.04397 0.09792 -0.03057 0.24269 -0.32411 98 6PX 2.17529 0.45640 -0.30747 -0.96639 -0.16626 99 6PY -0.72497 -0.79942 0.78955 0.08692 -0.81771 100 6PZ -0.62239 0.10736 0.53876 -0.26950 0.57751 101 7D 0 0.01825 0.01806 -0.00764 -0.00090 -0.00545 102 7D+1 -0.04139 -0.01597 0.00306 0.02218 0.00887 103 7D-1 0.00923 0.04103 -0.00353 0.00335 0.01312 104 7D+2 0.01101 -0.01842 -0.02097 -0.01356 -0.00590 105 7D-2 -0.00059 -0.01944 -0.03297 0.00404 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5PY 0.04293 -0.14939 0.09854 -0.01571 -0.03299 185 5PZ 0.06662 0.01614 -0.01224 0.05791 -0.06816 186 10 O 1S -0.00020 -0.01332 0.01664 0.00114 -0.00002 187 2S 0.00063 0.04539 -0.05382 -0.00365 0.00004 188 3S 0.00057 0.01639 -0.05907 -0.00437 0.00028 189 4PX -0.04542 0.02717 0.00324 0.02544 0.01766 190 4PY -0.02834 -0.04742 -0.01103 0.00824 0.01204 191 4PZ -0.04269 0.00366 0.00317 -0.02196 0.02366 192 5PX -0.03577 0.02814 -0.00163 0.03028 0.02252 193 5PY -0.02211 -0.05560 0.00379 0.01122 0.01532 194 5PZ -0.03330 0.00653 -0.00017 -0.02727 0.03073 111 112 113 114 115 V V V V V EIGENVALUES -- 0.08091 0.08096 0.08225 0.08552 0.08571 1 1 Cu 1S 0.00132 0.00088 0.00064 -0.00006 -0.00027 2 2S -0.03343 -0.02145 -0.03621 -0.00091 -0.00710 3 3S -1.10036 -0.71667 -0.57163 -0.02596 -0.17466 4 4PX -0.01222 -0.00013 0.04517 0.00631 0.00028 5 4PY -0.01106 -0.00510 0.01731 0.00208 0.00115 6 4PZ 0.00080 -0.01263 0.02352 -0.01528 -0.00533 7 5PX 0.09548 0.03315 -0.26715 -0.02487 -0.03656 8 5PY 0.08077 0.04608 -0.05936 -0.00594 -0.00327 9 5PZ 0.02776 0.06055 -0.13227 0.05361 0.05507 10 6PX 0.83188 1.06993 1.42923 -2.95740 3.70565 11 6PY 1.20558 0.85626 -1.14825 -1.45333 -1.60439 12 6PZ 1.12002 -0.29292 0.54833 7.55353 -2.51993 13 7D 0 -0.01110 0.02438 0.00763 -0.02459 0.01034 14 7D+1 -0.02272 0.00263 -0.03004 -0.01951 -0.00361 15 7D-1 -0.02622 0.02032 0.00087 -0.01876 0.02363 16 7D+2 -0.00833 -0.01434 -0.03809 0.00597 -0.01051 17 7D-2 -0.00967 -0.02793 0.00290 0.01257 -0.01462 18 8D 0 -0.00290 0.00546 0.00428 -0.00317 0.00029 19 8D+1 -0.00508 -0.00006 -0.00733 -0.00344 0.00016 20 8D-1 -0.00646 0.00613 -0.00049 0.00118 0.00258 21 8D+2 -0.00325 -0.00350 -0.00555 0.00196 -0.00002 22 8D-2 -0.00164 -0.00672 0.00179 0.00019 -0.00138 23 2 Cu 1S -0.00007 0.00131 0.00225 -0.00001 -0.00139 24 2S 0.00381 -0.06624 0.02606 0.00010 -0.02776 25 3S 0.11560 -2.02330 0.33623 0.00513 -0.50008 26 4PX 0.00379 -0.01135 -0.01135 0.00764 -0.00872 27 4PY 0.00257 -0.00592 -0.00065 0.00537 -0.00613 28 4PZ 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-0.00028 0.00443 0.11402 0.00008 0.00116 69 3S -0.00971 0.10561 2.49100 0.00171 0.01350 70 4PX 0.00858 0.01446 -0.01510 -0.00001 0.00020 71 4PY 0.00613 0.00856 0.02725 0.00001 0.00003 72 4PZ 0.01676 -0.01053 -0.00239 0.00005 -0.00022 73 5PX -0.03923 -0.06500 0.10211 -0.00042 -0.00979 74 5PY -0.02772 -0.04091 -0.18677 -0.00046 -0.00527 75 5PZ -0.07633 0.04819 0.01728 -0.00111 0.01033 76 6PX -0.77728 -1.44490 -0.40525 0.10705 1.86643 77 6PY -0.57740 -0.59732 0.89434 0.07312 0.79219 78 6PZ -1.54568 0.96020 -0.12688 0.15875 -1.79134 79 7D 0 -0.00540 0.00330 0.02859 -0.00198 0.01159 80 7D+1 -0.00174 0.00584 -0.00447 0.00152 0.02183 81 7D-1 0.00584 -0.00089 0.00769 -0.00047 0.02497 82 7D+2 -0.00245 -0.00482 0.02826 0.00131 0.00315 83 7D-2 0.00379 0.00557 0.04211 0.00077 -0.01196 84 8D 0 -0.00051 0.00033 0.00536 -0.00009 0.00063 85 8D+1 0.00119 0.00040 -0.00079 0.00002 0.00121 86 8D-1 -0.00146 0.00156 0.00140 0.00004 0.00012 87 8D+2 0.00122 0.00151 0.00518 0.00000 -0.00067 88 8D-2 -0.00012 -0.00074 0.00791 0.00007 0.00022 89 5 Cu 1S 0.00107 -0.00049 0.00235 -0.00009 0.00097 90 2S -0.05800 0.02920 0.02059 -0.00235 0.02024 91 3S -1.76712 0.88419 0.18995 -0.04946 0.36880 92 4PX 0.00255 0.00535 -0.00288 -0.01453 -0.00201 93 4PY -0.00095 0.00396 0.00213 -0.00787 0.00105 94 4PZ -0.01424 0.00568 -0.01407 0.00059 0.00771 95 5PX -0.02344 -0.01323 0.01067 0.10743 0.01619 96 5PY 0.03898 -0.03308 -0.00743 0.05748 0.00108 97 5PZ 0.09959 -0.04405 0.05094 -0.00728 -0.03305 98 6PX -1.42778 -1.69152 -0.75205 -3.05287 -1.77306 99 6PY 0.12469 -1.25864 1.45918 -1.89835 1.71724 100 6PZ -1.29491 0.86900 -0.81067 0.22110 0.88134 101 7D 0 0.03435 -0.01985 -0.00886 -0.00038 -0.01116 102 7D+1 0.01718 0.00715 0.00074 0.00764 0.00040 103 7D-1 -0.00578 0.00991 -0.00458 0.00858 -0.00918 104 7D+2 -0.00364 -0.00753 -0.00166 0.02862 0.01409 105 7D-2 0.00147 0.00685 -0.00372 -0.01992 0.00503 106 8D 0 0.00525 -0.00272 -0.00478 0.00012 -0.00126 107 8D+1 0.00157 -0.00035 -0.00028 0.00014 -0.00134 108 8D-1 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0.32412 1.06048 0.11858 13 7D 0 0.01142 -0.00832 -0.03094 0.00809 -0.04997 14 7D+1 -0.00303 -0.01107 -0.03259 0.03844 0.05511 15 7D-1 0.00648 -0.01245 0.06008 0.01559 0.03006 16 7D+2 -0.00568 0.00004 0.02445 -0.02009 -0.00358 17 7D-2 -0.00267 0.00794 0.02452 0.07650 0.02712 18 8D 0 0.00174 -0.00256 -0.01077 0.00256 -0.01889 19 8D+1 0.00244 -0.00252 -0.00916 0.01226 0.01589 20 8D-1 -0.00129 0.00062 0.01320 0.00576 0.01180 21 8D+2 0.00101 0.00292 0.00743 -0.00412 -0.00966 22 8D-2 -0.00094 -0.00040 0.00830 0.01971 0.00985 23 2 Cu 1S 0.00001 0.00068 -0.00855 -0.00054 -0.00374 24 2S 0.00007 0.01224 -0.03462 -0.00225 0.00302 25 3S 0.00177 0.17156 -0.07493 -0.00376 0.46544 26 4PX 0.02073 0.00381 -0.00909 -0.04270 0.03952 27 4PY 0.01471 -0.01465 -0.02819 -0.03141 -0.05810 28 4PZ 0.03566 0.00375 0.02374 -0.07098 0.00062 29 5PX -0.17795 -0.01672 0.13440 0.47029 -0.71535 30 5PY -0.12615 0.13258 0.32681 0.34485 0.88682 31 5PZ -0.30595 -0.04426 -0.28786 0.77656 0.05540 32 6PX -2.00678 -0.83455 -0.24836 -0.83590 0.33571 33 6PY -1.40728 4.18458 -0.24881 -0.58896 -0.75238 34 6PZ -3.45546 -1.22367 0.38019 -1.38539 0.11063 35 7D 0 0.00744 -0.00683 0.00628 0.01261 0.00960 36 7D+1 -0.01396 -0.00841 0.02986 -0.02835 -0.02400 37 7D-1 0.01464 -0.02411 0.01258 0.03523 0.04490 38 7D+2 -0.01482 -0.01875 -0.00644 -0.03331 0.07110 39 7D-2 0.00078 0.00959 -0.00752 0.00382 -0.01274 40 8D 0 0.00628 0.00169 0.00146 0.00311 0.00028 41 8D+1 -0.00537 -0.00068 0.00711 -0.00369 -0.00879 42 8D-1 0.00324 -0.00455 0.00323 0.00393 0.00986 43 8D+2 -0.00505 -0.00266 -0.00199 -0.00442 0.01784 44 8D-2 -0.00203 0.00643 -0.00174 -0.00041 -0.00477 45 3 Cu 1S -0.00068 0.00041 -0.00601 0.00910 -0.00756 46 2S -0.01516 0.00906 -0.06804 0.10263 -0.10272 47 3S -0.34365 0.20078 -1.22480 1.83968 -2.25695 48 4PX -0.03188 -0.01614 -0.01019 0.00432 0.01230 49 4PY 0.02580 -0.03300 0.00110 -0.00740 -0.02020 50 4PZ 0.00978 -0.00213 -0.02962 0.04533 0.00955 51 5PX 0.26473 0.13471 0.18059 0.01178 -0.22095 52 5PY -0.21309 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4PZ -0.03893 0.02702 0.06036 -0.07496 -0.00155 73 5PX 0.18129 0.27985 0.71192 0.51937 0.09517 74 5PY 0.12738 0.13050 0.32327 0.35412 -0.18279 75 5PZ 0.31080 -0.21558 -0.62361 0.77464 0.02088 76 6PX 2.09458 3.30554 -0.96783 -0.70870 0.18407 77 6PY 1.47396 1.52770 -0.43996 -0.48220 -0.30541 78 6PZ 3.61094 -2.55011 0.84832 -1.05738 0.01320 79 7D 0 0.01894 -0.00566 0.00861 -0.02294 -0.00664 80 7D+1 -0.02085 -0.01676 0.01910 0.02664 0.00048 81 7D-1 0.01628 -0.02761 0.03458 -0.01741 -0.00189 82 7D+2 -0.02066 -0.01352 0.01446 0.02600 -0.00599 83 7D-2 -0.00429 0.01626 -0.01966 0.00408 -0.00923 84 8D 0 0.00133 0.00008 0.00083 -0.00223 0.00059 85 8D+1 -0.00689 -0.00020 0.00181 0.00294 -0.00020 86 8D-1 0.00885 -0.00883 0.00386 -0.00213 0.00011 87 8D+2 -0.00776 -0.00814 0.00186 0.00295 0.00067 88 8D-2 0.00195 0.00693 -0.00225 0.00022 0.00099 89 5 Cu 1S 0.00059 -0.00034 0.00473 -0.00724 -0.00355 90 2S 0.01047 -0.00601 0.01931 -0.02938 0.00671 91 3S 0.14899 -0.08692 0.03417 -0.06043 0.45397 92 4PX 0.02495 0.02997 -0.07024 -0.03540 0.03268 93 4PY -0.00133 0.02450 -0.02160 -0.04253 -0.05773 94 4PZ -0.00462 -0.00174 0.02212 -0.01935 0.01603 95 5PX -0.21332 -0.25809 0.76958 0.38869 -0.52540 96 5PY 0.01327 -0.21180 0.23373 0.47368 0.91347 97 5PZ 0.05742 0.00459 -0.26812 0.25290 -0.35561 98 6PX -3.51044 -2.28754 -1.29938 -0.79698 0.36702 99 6PY 2.31198 -3.63491 -0.57597 -0.61724 -0.67200 100 6PZ 1.19232 -0.25633 0.39403 -0.31681 0.00167 101 7D 0 0.00747 -0.00180 0.02110 -0.02437 0.03500 102 7D+1 -0.01457 -0.00509 -0.01600 -0.01501 0.03507 103 7D-1 0.01758 -0.01970 -0.01069 -0.01437 -0.06080 104 7D+2 -0.01977 -0.01006 -0.03973 -0.01838 0.02448 105 7D-2 -0.00611 0.01626 0.01690 0.02268 0.02500 106 8D 0 0.00310 -0.00020 0.00504 -0.00621 0.01056 107 8D+1 -0.00678 -0.00496 -0.00305 -0.00311 0.00987 108 8D-1 0.00385 -0.00748 -0.00174 -0.00285 -0.01632 109 8D+2 -0.00215 -0.00417 -0.00489 -0.00135 0.00474 110 8D-2 0.00241 0.00117 0.00104 0.00348 0.00351 111 6 Cu 1S -0.00001 0.00002 -0.00003 0.00005 0.00213 112 2S 0.00005 -0.00128 -0.00059 0.00056 0.13828 113 3S -0.00104 0.00135 0.02514 -0.00429 5.10206 114 4PX 0.01251 0.02003 -0.00534 -0.00430 -0.01531 115 4PY 0.00885 0.00915 -0.00255 -0.00294 0.02584 116 4PZ 0.02164 -0.01541 0.00498 -0.00675 -0.00118 117 5PX -0.10312 -0.16329 0.16801 0.12752 0.45771 118 5PY -0.07285 -0.07749 0.06970 0.08898 -0.84995 119 5PZ -0.17758 0.12638 -0.14820 0.19628 0.07792 120 6PX 2.60483 4.13771 0.53346 0.37090 -1.32916 121 6PY 1.83661 1.94292 0.25619 0.24870 2.36225 122 6PZ 4.47428 -3.19325 -0.46335 0.53733 -0.17690 123 7D 0 -0.01115 0.00468 -0.02567 0.05914 -0.04817 124 7D+1 -0.00246 0.01269 -0.05891 -0.02885 0.00754 125 7D-1 0.01141 -0.00216 -0.03401 -0.00886 -0.01605 126 7D+2 -0.00495 -0.01117 0.01377 -0.01688 -0.04877 127 7D-2 0.00849 0.00594 0.00879 -0.03040 -0.06843 128 8D 0 -0.00465 0.00183 -0.00558 0.01239 -0.03313 129 8D+1 -0.00020 0.00502 -0.01249 -0.00414 0.00540 130 8D-1 0.00356 0.00007 -0.00460 -0.00436 -0.01060 131 8D+2 -0.00112 -0.00361 0.00488 -0.00119 -0.03375 132 8D-2 0.00323 0.00164 -0.00017 -0.00722 -0.04757 133 7 Cu 1S -0.00060 -0.00035 0.00375 0.00778 -0.00363 134 2S -0.01040 -0.00603 0.01532 0.03146 0.00582 135 3S -0.14730 -0.08810 0.02574 0.06731 0.44520 136 4PX -0.01771 0.01018 -0.04733 -0.01495 0.02456 137 4PY 0.00638 0.01047 -0.00808 0.01040 -0.06419 138 4PZ 0.01701 -0.03579 0.06553 -0.04879 0.00098 139 5PX 0.16554 -0.07961 0.53450 0.20002 -0.31327 140 5PY -0.04644 -0.08518 0.09831 -0.09584 1.07429 141 5PZ -0.13861 0.31193 -0.71053 0.55434 0.02493 142 6PX 3.58843 0.08965 -0.82771 -0.10516 0.42437 143 6PY -2.26291 -1.96961 -0.26052 0.02203 -0.65273 144 6PZ -1.06494 3.82926 1.31277 -0.89217 0.08227 145 7D 0 0.01311 0.00145 -0.01421 -0.01079 0.00953 146 7D+1 -0.01855 -0.00811 0.01775 0.01697 -0.01826 147 7D-1 0.01522 -0.01770 -0.04059 0.03307 0.03254 148 7D+2 -0.01491 -0.01300 -0.00654 0.01099 -0.04271 149 7D-2 0.00593 0.01529 0.02670 0.00350 0.06469 150 8D 0 0.00166 -0.00466 -0.00377 -0.00253 -0.00046 151 8D+1 -0.00172 -0.00364 0.00222 0.00518 -0.00295 152 8D-1 0.00491 -0.00623 -0.00457 0.00554 0.00950 153 8D+2 -0.00683 -0.00349 -0.00001 0.00190 -0.01223 154 8D-2 -0.00209 0.00365 0.00459 0.00196 0.01629 155 8 Cu 1S 0.00000 -0.00083 0.01090 0.00069 -0.00720 156 2S 0.00002 -0.01806 0.12274 0.00778 -0.10123 157 3S -0.00094 -0.40664 2.19504 0.14053 -2.28857 158 4PX -0.01593 -0.01045 0.04680 -0.00017 0.01621 159 4PY -0.01124 0.04189 0.00543 -0.00203 -0.01821 160 4PZ -0.02750 -0.01109 -0.02885 -0.00739 -0.00223 161 5PX 0.13265 0.08874 -0.43501 0.05557 -0.20864 162 5PY 0.09365 -0.34706 -0.03786 0.05820 0.38821 163 5PZ 0.22918 0.09046 0.25384 0.16170 -0.03456 164 6PX -3.12172 -1.62829 2.13583 0.23918 -0.57354 165 6PY -2.20785 7.40586 0.56968 0.10597 0.31414 166 6PZ -5.37816 -2.09510 -1.49285 0.07912 0.19663 167 7D 0 0.01628 -0.00303 -0.00898 0.03457 -0.02862 168 7D+1 -0.01045 -0.00599 0.05653 0.02390 -0.07060 169 7D-1 0.00344 -0.00777 -0.00574 -0.05365 -0.03226 170 7D+2 -0.00906 -0.00341 -0.06980 0.02562 0.02004 171 7D-2 -0.00685 0.00258 -0.01730 -0.03329 -0.00366 172 8D 0 0.00372 -0.00029 -0.00233 0.01225 -0.01190 173 8D+1 0.00003 -0.00039 0.01643 0.00416 -0.02409 174 8D-1 -0.00263 0.00155 -0.00005 -0.01306 -0.00650 175 8D+2 0.00073 0.00169 -0.01801 0.00474 0.00991 176 8D-2 -0.00257 -0.00154 -0.00567 -0.01002 -0.00809 177 9 C 1S 0.00002 -0.00001 0.00012 0.00002 0.06863 178 2S 0.00001 -0.00059 -0.00019 -0.00007 -0.15454 179 3S -0.00072 0.00614 -0.00066 -0.00018 -1.17015 180 4PX -0.00271 -0.00475 -0.00252 0.00087 0.03212 181 4PY -0.00192 -0.00182 -0.00123 0.00078 -0.07575 182 4PZ -0.00389 0.00304 0.00130 0.00257 0.01437 183 5PX -0.02352 -0.03740 -0.01688 -0.01647 0.41623 184 5PY -0.01673 -0.02146 -0.01600 -0.00945 -0.81258 185 5PZ -0.03994 0.03016 0.01935 -0.02471 0.09704 186 10 O 1S 0.00004 -0.00037 0.00020 -0.00006 0.00271 187 2S -0.00011 0.00151 -0.00022 0.00008 0.01957 188 3S -0.00027 -0.00053 -0.00394 0.00093 -0.20900 189 4PX -0.00928 -0.01910 0.00256 0.00034 0.00197 190 4PY -0.00666 -0.00819 0.00053 0.00040 0.00872 191 4PZ -0.01596 0.01435 -0.00153 0.00011 -0.00570 192 5PX -0.00016 0.00044 0.00128 -0.00003 -0.05519 193 5PY 0.00003 -0.00217 -0.00010 0.00015 0.10888 194 5PZ -0.00041 0.00075 -0.00074 -0.00005 -0.01411 126 127 128 129 130 V V V V V EIGENVALUES -- 0.21406 0.22796 0.22849 0.24393 0.24889 1 1 Cu 1S 0.01943 0.00206 0.00134 0.00007 -0.00421 2 2S 0.10363 0.01283 0.00737 0.00031 -0.00911 3 3S 1.31106 -0.45981 -0.31530 -0.01072 0.81043 4 4PX -0.00582 0.05893 0.00438 -0.03753 0.05044 5 4PY 0.02093 -0.03669 -0.03689 -0.01211 -0.05296 6 4PZ 0.00056 -0.02283 0.06306 0.08300 0.03568 7 5PX 0.17594 -0.85166 -0.07084 0.76260 -1.04418 8 5PY -0.48425 0.60799 0.58049 0.24718 0.92037 9 5PZ 0.01212 0.33368 -0.90011 -1.68500 -0.79150 10 6PX -0.27257 1.19551 0.25449 -1.59406 1.57408 11 6PY 0.24248 -0.69929 -0.66428 -0.51390 -2.08736 12 6PZ -0.04482 -0.28583 1.05794 3.53339 1.17128 13 7D 0 0.01382 -0.02343 -0.05046 0.04476 0.01056 14 7D+1 -0.02448 0.04917 -0.01513 0.02314 0.04010 15 7D-1 -0.00917 -0.01829 0.02769 0.06540 0.00597 16 7D+2 -0.01595 -0.02503 0.01573 -0.00569 0.06567 17 7D-2 -0.01264 -0.02622 -0.02495 -0.03621 -0.00355 18 8D 0 0.00404 -0.00797 -0.01015 0.01820 0.00497 19 8D+1 -0.00953 0.01448 0.00005 0.00960 0.01951 20 8D-1 -0.00074 -0.00741 0.01049 0.02618 0.00402 21 8D+2 -0.00967 -0.00047 0.00683 -0.00246 0.02088 22 8D-2 -0.00118 -0.00488 -0.00816 -0.01461 0.00049 23 2 Cu 1S 0.00574 0.00010 -0.00209 0.00000 -0.00077 24 2S 0.02849 0.00006 -0.00326 0.00008 0.00069 25 3S -2.83429 -0.01523 0.54339 0.00414 0.14883 26 4PX -0.02139 -0.02512 -0.00777 0.01412 -0.00094 27 4PY 0.01794 -0.02045 0.04124 0.01006 0.00225 28 4PZ 0.00442 -0.04322 -0.01616 0.02428 -0.00408 29 5PX 0.60218 0.54053 0.14128 -0.42730 0.07025 30 5PY -0.08001 0.44451 -0.98056 -0.30405 -0.05775 31 5PZ -0.30451 0.92622 0.40205 -0.73448 0.17776 32 6PX 0.73777 -0.47562 -0.23419 0.80337 -0.34944 33 6PY -0.10353 -0.39332 0.84594 0.57040 -0.02723 34 6PZ -0.39309 -0.81406 -0.28523 1.38550 -0.55418 35 7D 0 -0.00897 0.09607 0.04511 -0.02710 -0.00032 36 7D+1 -0.00697 -0.04796 -0.01140 0.05737 -0.02683 37 7D-1 -0.04056 0.00365 -0.04644 -0.06294 0.01901 38 7D+2 -0.03781 -0.03716 -0.01538 0.06142 -0.03161 39 7D-2 0.01658 -0.05242 0.09982 -0.00530 0.01195 40 8D 0 0.00384 0.01921 0.00017 -0.02051 0.00541 41 8D+1 0.00422 -0.01651 -0.01022 0.01959 -0.00536 42 8D-1 0.01081 0.01221 -0.02283 -0.01365 -0.00143 43 8D+2 0.00793 -0.01551 -0.01500 0.01892 -0.00506 44 8D-2 -0.00331 -0.00707 0.01849 0.00582 0.00062 45 3 Cu 1S 0.01932 -0.00240 0.00110 0.00000 0.00451 46 2S 0.10339 -0.01432 0.00598 0.00000 0.00562 47 3S 1.34997 0.48265 -0.25643 0.00269 -1.10371 48 4PX -0.01091 -0.05695 -0.04182 0.08068 -0.02778 49 4PY 0.01810 0.04130 -0.05956 0.04270 0.08395 50 4PZ -0.00686 0.01834 -0.00193 -0.00828 0.02657 51 5PX 0.25290 0.85180 0.58125 -1.63799 0.48022 52 5PY -0.44693 -0.65366 0.88636 -0.86720 -1.61715 53 5PZ 0.12558 -0.22079 0.00926 0.16787 -0.67650 54 6PX -0.20377 -1.02190 -0.60026 3.43592 -1.01929 55 6PY 0.31539 0.88100 -1.06304 1.81963 3.01366 56 6PZ 0.10866 0.46156 -0.12458 -0.35021 0.56136 57 7D 0 -0.03180 0.00141 0.00491 0.01256 -0.03314 58 7D+1 0.00092 -0.01465 -0.02344 -0.06902 0.02455 59 7D-1 -0.01406 -0.01145 -0.00303 -0.04055 -0.07821 60 7D+2 0.00623 0.05577 0.02472 -0.03676 -0.00265 61 7D-2 0.00806 0.03406 -0.05632 0.01614 -0.00748 62 8D 0 -0.00927 -0.00330 0.00210 0.00505 -0.01549 63 8D+1 0.00338 0.00090 -0.00237 -0.02787 0.00499 64 8D-1 -0.00990 -0.00680 0.00446 -0.01634 -0.02813 65 8D+2 0.00279 0.01539 0.00800 -0.01454 0.00078 66 8D-2 0.00245 0.00784 -0.01492 0.00638 -0.00270 67 4 Cu 1S 0.00157 -0.00005 0.00001 0.00000 -0.00029 68 2S 0.00029 -0.00056 0.00075 0.00002 0.00099 69 3S -0.94869 0.00143 0.02046 0.00066 0.09803 70 4PX 0.00724 0.02237 0.04055 -0.00003 0.01320 71 4PY -0.01627 0.01610 0.01975 0.00001 0.01213 72 4PZ 0.00266 0.04368 -0.02784 0.00009 0.03225 73 5PX -0.07585 -0.44412 -0.80994 0.00115 -0.37393 74 5PY 0.20004 -0.32036 -0.39332 0.00017 -0.33284 75 5PZ -0.04262 -0.86800 0.55572 -0.00130 -0.90513 76 6PX 0.01089 0.50089 0.91937 -0.00102 0.59162 77 6PY -0.17933 0.36669 0.42727 -0.00009 0.42947 78 6PZ 0.07490 0.97926 -0.62180 0.00506 1.35544 79 7D 0 0.01052 -0.02812 0.01277 0.00005 0.05418 80 7D+1 -0.00069 -0.04769 0.03392 -0.00002 -0.05601 81 7D-1 0.00596 0.08660 -0.05345 0.00005 0.06016 82 7D+2 0.01170 -0.05344 -0.08574 -0.00006 -0.05708 83 7D-2 0.01361 0.03429 0.06025 -0.00003 -0.01733 84 8D 0 0.00175 0.00495 -0.00032 -0.00001 0.00471 85 8D+1 -0.00004 -0.01578 -0.00349 -0.00001 -0.02109 86 8D-1 0.00171 0.02028 -0.02002 0.00001 0.03004 87 8D+2 0.00234 -0.01661 -0.01910 0.00006 -0.02106 88 8D-2 0.00153 0.00241 0.01605 -0.00004 0.00252 89 5 Cu 1S 0.00440 -0.00182 0.00098 -0.00010 0.00351 90 2S 0.02585 -0.00286 0.00197 -0.00069 0.00034 91 3S -2.83329 0.53554 -0.25975 0.00337 -0.53559 92 4PX -0.01101 -0.03846 -0.03360 -0.02612 0.00957 93 4PY 0.01883 0.02329 -0.03981 -0.01382 -0.02200 94 4PZ -0.01578 0.01539 -0.00201 0.00255 -0.00719 95 5PX 0.14752 0.86015 0.71485 0.79196 -0.31731 96 5PY -0.18455 -0.57753 0.89785 0.42164 0.78320 97 5PZ 0.65481 -0.40271 0.07892 -0.07985 0.25279 98 6PX 0.29308 -0.80463 -0.61163 -1.49208 0.42428 99 6PY -0.36531 0.56842 -0.79426 -0.79047 -1.39834 100 6PZ 0.75558 0.22830 -0.00710 0.14956 -0.33011 101 7D 0 0.00319 0.05299 -0.00455 0.00847 -0.03048 102 7D+1 -0.01905 -0.08787 -0.07739 -0.04422 0.02819 103 7D-1 0.04371 0.05386 -0.09199 -0.03307 -0.08464 104 7D+2 -0.01656 0.01303 -0.02127 -0.07932 0.02125 105 7D-2 -0.01857 0.03887 -0.02493 0.04817 0.04752 106 8D 0 -0.00544 0.01411 -0.00190 0.00469 -0.01314 107 8D+1 0.00488 -0.02180 -0.01590 -0.02578 0.01002 108 8D-1 -0.01205 0.02002 -0.02601 -0.01590 -0.03117 109 8D+2 0.00624 -0.01352 -0.01057 -0.01879 0.00558 110 8D-2 0.00591 -0.00170 0.00933 0.00957 0.00504 111 6 Cu 1S -0.05667 0.00037 -0.00028 0.00000 -0.00037 112 2S -0.36623 0.00187 -0.00051 0.00000 -0.00328 113 3S 5.83827 -0.05527 0.08609 -0.00009 -0.06751 114 4PX 0.02998 0.03304 0.05727 0.00023 -0.04205 115 4PY -0.05044 0.02453 0.02701 0.00007 -0.03195 116 4PZ 0.00434 0.06588 -0.03944 -0.00035 -0.09716 117 5PX 0.54954 -0.55828 -0.93480 -0.00408 0.77335 118 5PY -1.21839 -0.38728 -0.46883 -0.00112 0.56862 119 5PZ 0.17158 -1.09514 0.65412 0.00588 1.76930 120 6PX -1.01316 0.29019 0.39212 0.00414 -1.09385 121 6PY 2.25129 0.18232 0.22314 0.00142 -0.83213 122 6PZ -0.34448 0.56568 -0.28994 -0.00631 -2.52557 123 7D 0 -0.00002 -0.05248 0.01567 0.00012 0.01774 124 7D+1 0.00073 0.00793 0.05369 0.00002 -0.03257 125 7D-1 0.00320 0.01934 0.01618 0.00028 0.04139 126 7D+2 0.00357 0.00458 -0.02587 0.00001 -0.03305 127 7D-2 -0.00227 0.03061 0.00673 -0.00015 -0.00254 128 8D 0 -0.03083 -0.01491 0.00370 -0.00004 0.00409 129 8D+1 0.00544 0.00296 0.01507 0.00004 -0.01174 130 8D-1 -0.00954 0.00476 0.00520 0.00010 0.01569 131 8D+2 -0.03103 0.00248 -0.00684 0.00001 -0.01210 132 8D-2 -0.04444 0.00920 0.00021 0.00001 -0.00013 133 7 Cu 1S 0.00445 0.00173 0.00121 0.00010 -0.00370 134 2S 0.02492 0.00300 0.00259 0.00065 -0.00004 135 3S -2.86084 -0.46548 -0.31538 -0.00642 0.60034 136 4PX 0.00105 0.04038 0.00004 0.01203 -0.01642 137 4PY 0.02659 -0.01969 -0.02162 0.00380 0.01289 138 4PZ 0.00322 -0.01759 0.04660 -0.02673 -0.00745 139 5PX -0.38337 -0.95727 -0.05626 -0.36603 0.54897 140 5PY -0.54240 0.45164 0.48228 -0.11877 -0.47050 141 5PZ -0.22499 0.34156 -1.03410 0.81078 0.28408 142 6PX -0.30092 0.79907 0.00060 0.68955 -0.73089 143 6PY -0.79327 -0.50175 -0.47393 0.22149 0.94557 144 6PZ -0.28053 -0.33611 0.87398 -1.53146 -0.60954 145 7D 0 -0.01335 0.01807 -0.08344 0.01805 -0.03279 146 7D+1 0.02727 0.00279 -0.06800 -0.01320 0.05110 147 7D-1 -0.00987 0.04052 -0.04488 0.09551 0.01480 148 7D+2 0.03264 -0.10591 -0.03756 0.01792 0.06378 149 7D-2 -0.02661 -0.04430 0.02071 -0.04242 -0.03719 150 8D 0 0.00645 0.01386 -0.00891 0.01576 -0.00275 151 8D+1 -0.01100 -0.01377 -0.01681 0.00615 0.01961 152 8D-1 0.00232 0.01667 -0.01927 0.02923 0.00049 153 8D+2 -0.00997 -0.02342 -0.01402 -0.00013 0.02395 154 8D-2 0.00456 -0.00292 0.01454 -0.01530 -0.00567 155 8 Cu 1S 0.01912 0.00005 -0.00244 -0.00007 -0.00079 156 2S 0.10190 0.00068 -0.01595 -0.00039 -0.00343 157 3S 1.25903 -0.02996 0.51119 0.00624 0.05190 158 4PX -0.01211 -0.03353 -0.01789 -0.04335 0.01683 159 4PY 0.01187 -0.02805 0.06970 -0.03071 -0.00075 160 4PZ 0.00165 -0.05806 -0.02299 -0.07479 0.02866 161 5PX 0.25585 0.47393 0.33289 0.88135 -0.34198 162 5PY -0.32550 0.40624 -1.07403 0.62354 -0.01565 163 5PZ -0.00779 0.83094 0.31590 1.51748 -0.63369 164 6PX -0.01894 -0.55296 -0.26347 -1.84627 0.65188 165 6PY 0.05912 -0.47429 1.45403 -1.30877 -0.01059 166 6PZ -0.01732 -0.95121 -0.51285 -3.18629 1.03806 167 7D 0 0.00442 0.03156 0.03899 -0.05739 0.01985 168 7D+1 0.02522 0.01146 0.02293 0.04592 -0.01764 169 7D-1 0.01617 -0.04356 0.02983 -0.02501 0.00185 170 7D+2 -0.00607 0.01943 0.03200 0.04243 -0.01562 171 7D-2 -0.01258 -0.03016 0.02818 0.02024 0.00224 172 8D 0 0.00167 0.00358 0.00853 -0.02328 0.01315 173 8D+1 0.00695 0.00600 0.00782 0.01834 -0.00796 174 8D-1 0.00815 -0.01263 0.01211 -0.00977 -0.00240 175 8D+2 0.00211 0.00759 0.01029 0.01694 -0.00518 176 8D-2 -0.00535 -0.00547 0.00140 0.00832 -0.00321 177 9 C 1S -0.00957 -0.00025 0.00086 -0.00001 0.00015 178 2S 0.04400 -0.00036 0.00188 0.00002 0.00033 179 3S -0.10923 0.01129 -0.03778 0.00019 -0.00964 180 4PX 0.03225 -0.00384 -0.00478 0.00031 -0.07222 181 4PY -0.07222 -0.00203 -0.00342 0.00007 -0.05609 182 4PZ 0.01129 -0.00672 0.00346 -0.00069 -0.16896 183 5PX 0.98340 0.12744 0.25125 0.00063 -0.11488 184 5PY -1.91702 0.11869 0.08953 0.00026 -0.09823 185 5PZ 0.22486 0.26928 -0.16171 -0.00088 -0.27324 186 10 O 1S 0.07478 -0.00053 0.00036 0.00000 -0.00014 187 2S -0.10197 0.00073 -0.00132 -0.00001 0.00043 188 3S -1.25240 0.00891 -0.00099 -0.00002 0.00056 189 4PX 0.06804 -0.00451 -0.00497 -0.00015 0.03414 190 4PY -0.14152 -0.00266 -0.00144 -0.00006 0.02637 191 4PZ 0.01872 -0.00870 0.00319 0.00031 0.07906 192 5PX 0.06029 -0.03037 -0.05740 -0.00018 0.03404 193 5PY -0.13771 -0.02264 -0.02097 -0.00009 0.02879 194 5PZ 0.02003 -0.06075 0.03723 0.00027 0.08135 131 132 133 134 135 V V V V V EIGENVALUES -- 0.24967 0.25848 0.28898 0.28962 0.30379 1 1 Cu 1S -0.00181 -0.00014 0.00967 0.00685 -0.01625 2 2S 0.00643 0.05403 -0.00597 -0.01047 -0.12293 3 3S 0.98920 3.42121 -3.56691 -2.87040 -1.92531 4 4PX 0.05517 0.01530 -0.01034 0.01744 -0.03648 5 4PY -0.03207 -0.02337 -0.01800 -0.00592 -0.00260 6 4PZ -0.00958 0.00562 0.02862 -0.03905 -0.01664 7 5PX -1.17184 -0.47687 0.19481 -0.84488 1.01993 8 5PY 0.54497 0.79915 0.67615 0.19224 -0.18496 9 5PZ 0.20768 -0.14958 -1.18980 1.42269 0.42124 10 6PX 1.74719 -0.02289 0.35788 0.04656 0.71401 11 6PY -1.36719 0.04601 0.33869 0.21729 -0.35835 12 6PZ -0.42501 0.04220 -0.07474 0.43712 0.22895 13 7D 0 -0.00793 0.01685 -0.02524 -0.01061 0.07222 14 7D+1 0.01985 0.00130 0.00623 0.04944 -0.03935 15 7D-1 -0.02665 -0.04475 0.06577 -0.06619 -0.00108 16 7D+2 0.05194 0.05956 0.02662 -0.01804 0.04193 17 7D-2 0.00676 -0.07342 -0.01638 0.03342 0.05718 18 8D 0 -0.00836 0.00940 -0.01307 -0.00273 0.02243 19 8D+1 0.00412 -0.00443 0.00208 0.02562 -0.01992 20 8D-1 -0.00824 -0.01915 0.03216 -0.02989 0.00049 21 8D+2 0.02052 0.01871 0.01391 -0.00963 0.00032 22 8D-2 0.00542 -0.03096 -0.00356 0.01762 0.01548 23 2 Cu 1S 0.00554 0.01434 -0.00018 0.00116 -0.00143 24 2S 0.00047 -0.04680 -0.02057 0.16152 -0.06173 25 3S -0.93265 -3.84891 -0.93731 7.39378 -2.57142 26 4PX 0.00112 -0.04874 -0.02367 0.09282 -0.02907 27 4PY -0.02784 -0.01813 -0.00672 -0.01008 -0.02852 28 4PZ 0.01041 0.03581 -0.01357 -0.05378 0.02836 29 5PX -0.06679 1.03061 0.56896 -2.57913 0.77366 30 5PY 0.94460 0.39859 0.14314 0.13108 0.78780 31 5PZ -0.32993 -0.76183 0.21874 1.52678 -0.76716 32 6PX 0.36059 0.54168 0.18202 -0.73493 0.12028 33 6PY -1.53379 0.01130 0.09031 -0.19190 0.17727 34 6PZ 0.32887 -0.32750 0.08543 0.53643 -0.14081 35 7D 0 0.02041 0.02153 0.05572 -0.01657 -0.03353 36 7D+1 0.03427 0.05756 0.01085 -0.05696 0.03763 37 7D-1 0.08745 0.04201 -0.04221 -0.00683 0.02780 38 7D+2 0.05402 -0.00305 0.00899 0.04153 -0.02922 39 7D-2 -0.03990 -0.01161 -0.03369 -0.02719 -0.08728 40 8D 0 0.00091 -0.00138 0.00446 -0.00719 0.00045 41 8D+1 0.01048 0.01160 0.00143 -0.03276 0.00996 42 8D-1 0.02666 -0.00003 0.00181 -0.00299 0.00139 43 8D+2 0.01472 -0.01197 -0.00561 0.02303 -0.00795 44 8D-2 -0.02279 -0.00549 -0.00096 -0.00172 -0.00296 45 3 Cu 1S -0.00078 -0.00019 -0.01097 0.00419 -0.01619 46 2S 0.00803 0.05330 0.00932 -0.00771 -0.12233 47 3S 0.74892 3.40699 4.17510 -1.83085 -1.90242 48 4PX 0.04347 0.01110 0.01057 0.04576 -0.00627 49 4PY -0.01754 -0.02461 0.02242 0.01723 0.01859 50 4PZ -0.01593 -0.00040 -0.00880 -0.00004 0.03503 51 5PX -0.90805 -0.39468 -0.36941 -1.77505 0.28841 52 5PY 0.29945 0.82816 -0.96963 -0.62177 -0.70602 53 5PZ 0.38282 -0.02905 0.10066 0.12122 -0.82920 54 6PX 1.54628 -0.07471 -0.05344 -0.40375 0.32939 55 6PY -0.67327 0.06129 -0.14971 -0.14026 -0.64761 56 6PZ -0.33964 -0.01299 0.50075 -0.17320 -0.43436 57 7D 0 0.01346 -0.05744 -0.03250 0.01706 0.01031 58 7D+1 -0.03630 -0.04665 -0.00769 -0.01217 -0.01343 59 7D-1 0.02020 0.07396 -0.02034 -0.01159 0.00501 60 7D+2 -0.01469 -0.01048 -0.02066 -0.08844 0.06034 61 7D-2 0.01023 -0.00360 0.04175 0.04690 0.08922 62 8D 0 0.00763 -0.02887 -0.01925 0.00880 -0.00512 63 8D+1 -0.01845 -0.01720 -0.00338 -0.00230 0.00072 64 8D-1 0.00397 0.02527 -0.00778 -0.00467 -0.01006 65 8D+2 -0.00263 -0.00321 -0.01118 -0.04232 0.01913 66 8D-2 0.00094 0.00017 0.01855 0.02364 0.02574 67 4 Cu 1S 0.00063 0.01087 -0.00010 0.00006 0.01054 68 2S -0.00547 -0.08907 -0.00159 0.00200 0.18641 69 3S -0.33095 -5.36295 -0.04918 0.08338 6.53421 70 4PX 0.03054 0.04150 -0.00993 -0.02291 -0.05150 71 4PY 0.00775 -0.07967 -0.00875 -0.00945 0.09672 72 4PZ -0.01580 0.00893 -0.02436 0.01276 -0.00984 73 5PX -0.85320 -1.01576 0.18519 0.44732 1.28021 74 5PY -0.26567 1.97069 0.16929 0.17865 -2.41748 75 5PZ 0.45757 -0.22747 0.45858 -0.24675 0.24820 76 6PX 1.18134 -0.52599 0.05206 0.10171 0.24461 77 6PY 0.61780 0.88919 0.04510 0.04403 -0.42664 78 6PZ -0.71728 -0.04292 0.12944 -0.05783 0.03135 79 7D 0 -0.00680 0.02654 0.06352 -0.01625 -0.06171 80 7D+1 -0.05547 -0.00140 0.00405 -0.06325 0.00913 81 7D-1 -0.07284 0.01139 -0.03457 -0.01239 -0.01754 82 7D+2 -0.04377 0.02579 0.00180 0.03988 -0.06124 83 7D-2 0.04913 0.03456 -0.03646 -0.02174 -0.09049 84 8D 0 0.00128 0.01655 0.00140 -0.00059 -0.01220 85 8D+1 -0.00399 -0.00254 0.00157 -0.00143 0.00180 86 8D-1 -0.02331 0.00597 -0.00297 0.00169 -0.00357 87 8D+2 -0.02617 0.01731 0.00158 0.00350 -0.01234 88 8D-2 0.02243 0.02327 -0.00101 -0.00263 -0.01771 89 5 Cu 1S -0.00077 0.01531 0.00154 -0.00027 -0.00186 90 2S -0.00305 -0.04480 0.15124 -0.06235 -0.05923 91 3S -0.08305 -3.92839 6.83819 -2.89231 -2.33367 92 4PX -0.00761 -0.00356 0.01654 -0.03047 0.00573 93 4PY 0.00933 -0.00515 -0.03380 0.00110 -0.01812 94 4PZ -0.00091 -0.06306 0.09367 -0.03694 -0.04328 95 5PX 0.29511 0.05013 -0.46224 0.67554 -0.16270 96 5PY -0.29119 0.16177 0.78713 -0.05567 0.49580 97 5PZ -0.02176 1.35550 -2.64192 1.06561 1.15526 98 6PX -0.77210 0.19764 -0.02564 0.20851 -0.06834 99 6PY 0.25905 -0.19555 0.03459 0.08732 0.17046 100 6PZ 0.25940 0.56932 -0.87173 0.34099 0.19618 101 7D 0 0.01281 -0.06362 0.05297 -0.01459 -0.07641 102 7D+1 -0.02286 0.00002 0.01011 -0.05707 0.01858 103 7D-1 0.02994 -0.02933 -0.04062 -0.00638 -0.04731 104 7D+2 -0.04730 0.02834 0.00675 0.04689 -0.02696 105 7D-2 0.00596 0.03410 -0.03658 -0.02456 -0.04701 106 8D 0 0.00565 -0.01726 0.03295 -0.01304 -0.01151 107 8D+1 -0.01109 -0.00276 0.01109 -0.00937 -0.00292 108 8D-1 0.00978 0.00032 -0.01300 0.00238 0.00233 109 8D+2 -0.00475 -0.00207 -0.00400 -0.00086 -0.00053 110 8D-2 -0.00108 -0.00263 -0.00675 0.00390 -0.00039 111 6 Cu 1S -0.00057 0.04774 -0.00032 0.00091 0.04738 112 2S 0.00024 0.42948 -0.00278 0.00687 0.36252 113 3S 0.39201 6.74467 -0.04879 0.09711 6.65393 114 4PX -0.08843 0.01975 0.01754 0.04040 0.03909 115 4PY -0.04368 -0.02727 0.01425 0.01812 -0.07392 116 4PZ 0.05266 -0.00176 0.04217 -0.02305 0.00806 117 5PX 1.60755 -0.81474 -0.71485 -1.58157 -1.23797 118 5PY 0.76399 1.35891 -0.55471 -0.72828 2.34341 119 5PZ -0.94612 -0.06210 -1.69277 0.90547 -0.26604 120 6PX -2.29712 -0.21962 -0.45384 -0.99589 -0.25160 121 6PY -1.03330 0.49927 -0.36165 -0.46740 0.35112 122 6PZ 1.33178 -0.09318 -1.08990 0.57544 0.00720 123 7D 0 0.00030 0.00923 -0.06931 0.01356 0.00603 124 7D+1 -0.01749 -0.00020 0.03727 0.07025 -0.00260 125 7D-1 -0.03793 0.00319 -0.02608 0.05874 0.00182 126 7D+2 -0.03230 0.00808 0.03919 0.01485 0.00874 127 7D-2 0.03284 0.01218 0.02993 -0.02368 0.01060 128 8D 0 0.00023 0.01567 -0.02763 0.00555 0.02504 129 8D+1 -0.00401 -0.00215 0.01191 0.02748 -0.00416 130 8D-1 -0.01362 0.00504 -0.00573 0.02055 0.00659 131 8D+2 -0.01388 0.01573 0.01281 0.00274 0.02513 132 8D-2 0.01199 0.02254 0.01278 -0.00660 0.03740 133 7 Cu 1S -0.00183 0.01529 -0.00139 -0.00059 -0.00176 134 2S -0.00441 -0.04424 -0.12954 -0.09904 -0.06056 135 3S 0.04722 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-0.02214 -0.01410 -0.00973 155 8 Cu 1S 0.00634 -0.00069 0.00168 -0.01212 -0.01669 156 2S 0.02014 0.05355 -0.00015 0.00994 -0.12983 157 3S -0.82326 3.58614 -0.57453 4.58243 -2.19663 158 4PX -0.01329 0.01097 0.02659 -0.00993 0.02199 159 4PY 0.09207 -0.03215 0.01587 0.01386 0.02756 160 4PZ -0.02508 0.00715 0.04310 0.00847 -0.02383 161 5PX 0.08012 -0.37742 -1.00033 0.23269 -0.40175 162 5PY -1.80779 0.97373 -0.57859 -0.73046 -0.92687 163 5PZ 0.58535 -0.18692 -1.66348 -0.15601 0.59888 164 6PX -0.79500 0.02176 -0.25707 0.45952 -0.10277 165 6PY 3.26094 -0.14188 -0.13864 -0.05649 -0.69118 166 6PZ -0.70829 0.05264 -0.30750 -0.30985 0.33207 167 7D 0 -0.01327 0.00985 -0.00415 0.01532 0.06048 168 7D+1 0.01962 0.05034 -0.05571 0.02807 0.02982 169 7D-1 0.05453 -0.04051 0.06980 0.03516 0.03487 170 7D+2 0.01911 -0.08101 -0.05986 -0.00736 0.03894 171 7D-2 -0.07223 0.03329 0.02271 -0.00022 0.06465 172 8D 0 -0.00227 0.00403 -0.00501 0.00538 0.01657 173 8D+1 0.01140 0.02421 -0.02563 0.01607 0.01338 174 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8D 0 -0.02219 -0.00983 -0.00225 -0.00575 -0.00784 19 8D+1 -0.02377 0.00846 -0.01020 0.00391 -0.00671 20 8D-1 -0.01246 0.01314 -0.00182 -0.01097 0.00935 21 8D+2 0.00928 0.01171 -0.01593 -0.01247 -0.00110 22 8D-2 -0.00260 0.03586 -0.00437 -0.01107 -0.01383 23 2 Cu 1S 0.01114 0.01219 0.00925 -0.00226 0.02780 24 2S 0.04884 0.05313 -0.07560 -0.00696 0.09172 25 3S -1.01929 -1.12245 -3.97387 0.07287 -0.56086 26 4PX -0.00585 0.00212 -0.03676 -0.00492 0.00455 27 4PY 0.00511 0.01159 -0.03048 -0.00438 0.01486 28 4PZ -0.00982 0.00413 0.03361 -0.00764 -0.00978 29 5PX 0.40118 -0.17519 1.11031 0.19857 -0.10724 30 5PY -0.03248 -0.47573 0.03830 0.11648 0.24937 31 5PZ 0.57778 -0.42950 -0.64847 0.34099 0.00261 32 6PX 0.06568 0.00511 0.66165 -0.29945 -0.64611 33 6PY 0.10812 0.07287 0.06365 -0.30412 0.76313 34 6PZ 0.00779 -0.11169 -0.41694 -0.59275 -0.01928 35 7D 0 0.02241 -0.01102 -0.00451 0.01539 -0.01837 36 7D+1 0.01285 0.05940 -0.01488 -0.02338 -0.02447 37 7D-1 0.00711 -0.03306 -0.00985 0.02752 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-0.15557 -0.16798 78 6PZ 0.07769 -0.01021 -0.00707 -0.43864 0.23200 79 7D 0 -0.00991 0.00459 0.03331 0.02823 -0.00620 80 7D+1 0.01688 -0.02375 -0.00264 -0.00651 -0.02910 81 7D-1 -0.04959 -0.00505 0.00811 -0.00554 -0.01311 82 7D+2 0.00182 -0.04365 0.02949 -0.00634 0.00974 83 7D-2 0.01282 0.02147 0.04786 -0.01568 0.00197 84 8D 0 0.00211 0.00156 -0.01714 -0.01788 0.00357 85 8D+1 0.01190 -0.00715 0.00160 0.00542 0.01891 86 8D-1 -0.02580 0.00071 -0.00598 0.00168 0.00968 87 8D+2 0.00032 -0.02339 -0.01688 0.00546 -0.00511 88 8D-2 0.00680 0.01588 -0.02356 0.00969 -0.00302 89 5 Cu 1S -0.01709 0.00332 0.01089 0.02463 -0.01217 90 2S -0.06129 0.01703 -0.07116 0.09677 -0.05251 91 3S 2.02685 -0.24827 -3.91783 0.02633 -0.20626 92 4PX 0.00736 0.00900 0.00408 -0.00917 -0.00521 93 4PY -0.00786 0.00823 -0.01573 0.01178 -0.01179 94 4PZ 0.00394 0.00084 -0.05429 0.01913 -0.01111 95 5PX -0.37762 -0.71379 0.15087 0.03544 0.38539 96 5PY 0.29190 -0.46960 -0.19538 0.27002 0.07516 97 5PZ -0.13702 0.04493 1.26231 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EIGENVALUES -- 0.53552 0.64085 0.65956 0.65983 0.67474 1 1 Cu 1S 0.01974 -0.03554 0.00406 -0.02845 0.05990 2 2S 0.01555 -0.05064 -0.01119 0.01072 0.10142 3 3S -0.65977 2.09150 -0.58768 2.28488 -1.53936 4 4PX -0.00422 -0.00400 -0.00546 -0.00014 0.00577 5 4PY -0.00366 -0.00137 -0.00902 0.02290 -0.00517 6 4PZ -0.00272 -0.00134 0.01079 0.00779 -0.00502 7 5PX -0.03623 0.01781 0.32864 -0.29845 -0.05011 8 5PY 0.22896 -0.05679 0.28585 -0.61946 0.20792 9 5PZ 0.01877 -0.03422 -0.44222 -0.41563 0.22823 10 6PX 0.04707 0.24332 0.50139 -0.59788 -0.17607 11 6PY -0.16978 0.01757 0.08255 0.12164 0.15839 12 6PZ -0.03251 0.08672 -0.59121 -0.46733 0.34141 13 7D 0 0.01563 -0.09305 0.07448 -0.08677 0.07540 14 7D+1 -0.00350 0.14312 0.06243 0.04561 -0.01588 15 7D-1 -0.02292 0.09024 -0.13195 0.00994 0.12488 16 7D+2 0.03418 0.01616 -0.02679 -0.15355 0.03764 17 7D-2 -0.02781 0.13642 0.04227 -0.00013 0.01338 18 8D 0 -0.01638 0.14209 -0.08624 0.12113 -0.08729 19 8D+1 0.01381 -0.19991 -0.08063 -0.05187 0.05375 20 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40 8D 0 0.00521 -0.01308 0.07991 -0.03667 0.04749 41 8D+1 -0.00983 0.04031 -0.12457 -0.02375 0.12287 42 8D-1 0.03998 0.02433 0.05515 0.07613 0.13712 43 8D+2 0.05042 -0.02502 0.17785 -0.10559 0.05426 44 8D-2 -0.01934 -0.04793 0.14669 0.00353 -0.00853 45 3 Cu 1S 0.01977 -0.03514 0.01562 0.02455 0.07748 46 2S 0.01531 -0.05144 -0.01468 -0.00394 0.13244 47 3S -0.66114 2.04271 -1.48734 -1.83474 -1.93639 48 4PX 0.00095 -0.00041 -0.00198 0.01574 0.00884 49 4PY -0.00012 0.00066 -0.01591 -0.00773 -0.00492 50 4PZ 0.00619 0.00466 0.01124 0.01096 0.00011 51 5PX -0.10754 0.04398 0.24066 -0.50929 -0.27641 52 5PY 0.17929 -0.02843 0.39476 -0.00078 0.10160 53 5PZ -0.10440 0.01304 -0.53292 -0.52366 -0.19393 54 6PX 0.10813 0.05944 0.64177 -0.30400 -0.40592 55 6PY -0.14440 -0.11498 -0.02326 -0.57472 0.05646 56 6PZ 0.06562 -0.23497 -0.44170 -0.39087 -0.08927 57 7D 0 -0.02526 0.22571 -0.01945 -0.00859 0.04198 58 7D+1 -0.02554 0.04643 -0.02980 -0.07051 0.06698 59 7D-1 0.03724 0.00324 0.05690 0.08526 0.03156 60 7D+2 0.00112 -0.03172 -0.05963 0.13814 0.12931 61 7D-2 0.00919 -0.03933 0.15038 0.01996 0.03235 62 8D 0 0.04347 -0.32099 0.00831 0.00001 -0.06211 63 8D+1 0.02387 -0.07465 0.05355 0.07592 -0.06737 64 8D-1 -0.02867 0.01396 -0.06438 -0.12382 -0.03208 65 8D+2 0.00117 0.04905 0.08959 -0.19913 -0.20598 66 8D-2 -0.00521 0.06520 -0.21256 -0.02613 -0.03898 67 4 Cu 1S -0.03232 0.13031 0.00918 -0.00186 -0.00891 68 2S -0.06650 0.27875 0.01246 -0.00320 -0.01766 69 3S 0.43594 -1.53298 -0.19617 0.03339 0.10981 70 4PX 0.00230 0.00105 0.00051 -0.00049 0.00374 71 4PY -0.00429 -0.00179 -0.00055 -0.00023 0.00206 72 4PZ 0.00040 0.00012 -0.00033 -0.00067 -0.00349 73 5PX -0.00526 -0.12994 -0.01674 -0.00549 -0.03260 74 5PY 0.00829 0.23990 0.05846 -0.01360 -0.04021 75 5PZ -0.00023 -0.02269 -0.01656 -0.00703 0.04032 76 6PX 0.03869 -0.25367 -0.01455 -0.00763 0.20679 77 6PY -0.03797 0.46143 0.00795 -0.01384 0.04764 78 6PZ -0.01151 -0.04153 -0.00452 -0.02377 -0.16504 79 7D 0 -0.00700 -0.06177 -0.04253 -0.08064 -0.00779 80 7D+1 0.00102 0.00330 -0.08477 0.04729 -0.02034 81 7D-1 -0.00178 -0.01884 -0.02290 0.02902 -0.14586 82 7D+2 -0.00667 -0.05619 0.05050 0.00575 -0.09741 83 7D-2 -0.01027 -0.08544 0.01847 0.04896 0.10075 84 8D 0 0.00335 0.09306 0.06678 0.12002 0.00658 85 8D+1 -0.00053 -0.00534 0.12663 -0.07112 0.02206 86 8D-1 0.00084 0.02773 0.03789 -0.04361 0.18475 87 8D+2 0.00308 0.08474 -0.07013 -0.01004 0.12506 88 8D-2 0.00490 0.12944 -0.02497 -0.07301 -0.13048 89 5 Cu 1S -0.02400 0.17997 -0.04287 -0.03860 0.06367 90 2S -0.02921 0.35895 -0.06624 -0.05769 0.10130 91 3S -0.22518 -2.77012 0.66688 0.49508 -1.70341 92 4PX -0.00293 -0.00110 -0.00026 0.00599 0.00225 93 4PY 0.00590 0.00099 -0.00698 -0.00470 -0.00012 94 4PZ 0.00219 -0.00408 0.00185 0.00118 -0.00257 95 5PX -0.05257 0.11119 0.15918 -0.29030 0.17997 96 5PY 0.09769 -0.07089 0.21478 -0.01090 0.06128 97 5PZ -0.02252 0.54603 -0.25368 -0.18710 0.39624 98 6PX -0.19550 0.09599 -0.18292 -0.05308 0.38369 99 6PY 0.40233 -0.08110 0.19681 0.24506 0.10400 100 6PZ 0.07431 0.61382 0.09910 0.12167 0.14669 101 7D 0 0.00089 0.03663 0.11933 0.11560 -0.09066 102 7D+1 -0.01937 -0.01279 0.00213 0.04725 0.15387 103 7D-1 0.03886 0.03254 -0.05796 -0.01267 0.03750 104 7D+2 -0.01285 0.00678 -0.01936 0.11264 -0.01619 105 7D-2 -0.01306 0.02708 0.09619 0.03021 0.09371 106 8D 0 0.01267 -0.07897 -0.15442 -0.15826 0.10514 107 8D+1 0.03057 -0.00178 -0.02243 -0.03872 -0.23923 108 8D-1 -0.05758 -0.02116 0.06071 0.02832 -0.06108 109 8D+2 0.01957 -0.01322 0.00321 -0.14627 0.03451 110 8D-2 0.01943 -0.03626 -0.13270 -0.06014 -0.14062 111 6 Cu 1S -0.06483 0.01160 0.00095 -0.00068 0.00047 112 2S -0.21012 0.01168 0.00948 -0.00215 -0.00172 113 3S 2.91774 3.49152 -0.18924 0.02251 0.00916 114 4PX 0.02329 0.00627 -0.00183 0.00155 0.01831 115 4PY -0.04441 -0.01176 -0.00218 0.00112 0.00905 116 4PZ 0.00481 0.00118 0.00245 0.00117 -0.01659 117 5PX -0.01862 -0.00048 0.24511 -0.26768 -0.38076 118 5PY 0.01607 0.04163 0.20331 -0.18260 -0.20483 119 5PZ 0.00687 -0.02212 -0.33652 -0.27775 0.35340 120 6PX 0.11847 -0.11740 -0.38064 0.41694 -0.59728 121 6PY -0.38648 0.23847 -0.28144 0.29319 -0.16220 122 6PZ 0.11149 -0.02707 0.52316 0.45652 0.47361 123 7D 0 0.09168 -0.01622 -0.04513 -0.04466 -0.09496 124 7D+1 -0.01282 -0.00709 -0.07266 -0.07374 -0.22854 125 7D-1 0.02738 0.00559 0.14511 0.13198 -0.10415 126 7D+2 0.08970 -0.00216 0.11199 -0.14097 0.08064 127 7D-2 0.13291 -0.02453 -0.10939 0.09709 0.02465 128 8D 0 -0.14198 0.03802 0.06952 0.06923 0.15423 129 8D+1 0.02061 0.00846 0.10941 0.10745 0.37291 130 8D-1 -0.04276 -0.00368 -0.21351 -0.19649 0.16440 131 8D+2 -0.13985 0.01792 -0.16555 0.20787 -0.13609 132 8D-2 -0.20587 0.05622 0.16312 -0.14607 -0.03734 133 7 Cu 1S -0.02395 0.18037 -0.02299 0.05146 0.04665 134 2S -0.02959 0.35924 -0.03644 0.07689 0.07401 135 3S -0.22171 -2.77773 0.40387 -0.69841 -1.27738 136 4PX -0.00505 0.00214 -0.00109 -0.00384 0.00275 137 4PY 0.00429 0.00355 -0.00314 0.00828 0.00048 138 4PZ -0.00164 0.00168 0.00410 0.00069 -0.00132 139 5PX -0.04269 -0.33832 0.20195 -0.07992 -0.15311 140 5PY 0.10462 -0.39044 0.15266 -0.26992 -0.15539 141 5PZ -0.00567 -0.23182 -0.26307 -0.19411 -0.27167 142 6PX -0.28741 -0.39387 -0.13038 0.29354 0.10131 143 6PY 0.32728 -0.42777 0.08236 -0.19353 -0.07279 144 6PZ -0.09353 -0.23045 0.05617 0.11998 -0.41563 145 7D 0 -0.00926 0.01285 -0.00580 -0.03012 0.17430 146 7D+1 0.02061 0.02311 0.02914 -0.00770 0.07381 147 7D-1 -0.01134 -0.00309 -0.06848 -0.10199 0.01093 148 7D+2 0.03195 0.04223 -0.02398 -0.03048 -0.08818 149 7D-2 -0.02267 0.02611 0.09867 -0.16901 -0.04195 150 8D 0 0.01008 -0.00952 -0.01523 0.04886 -0.25669 151 8D+1 -0.02416 -0.03825 -0.04521 -0.00161 -0.13226 152 8D-1 0.02230 -0.01720 0.06124 0.12514 -0.01958 153 8D+2 -0.04464 -0.03979 0.02955 0.04994 0.13065 154 8D-2 0.04361 -0.06517 -0.11643 0.23999 0.04846 155 8 Cu 1S 0.02010 -0.03768 -0.02133 0.00508 -0.13265 156 2S 0.01643 -0.04853 0.02588 -0.00551 -0.23369 157 3S -0.68300 2.32118 2.20954 -0.51680 2.97593 158 4PX 0.00495 0.00098 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178 2S -0.18540 0.31425 -0.05050 0.00573 0.00020 179 3S -2.13936 -0.62376 0.05400 -0.00080 -0.00324 180 4PX -0.46494 -0.20791 0.01817 -0.00883 -0.00499 181 4PY 0.94360 0.43193 -0.01585 -0.00579 0.01319 182 4PZ -0.11737 -0.05840 -0.00737 -0.00917 -0.00366 183 5PX 0.23561 0.13085 -0.19895 0.16839 0.10205 184 5PY -0.45545 -0.32575 0.00684 0.09478 -0.00461 185 5PZ 0.04920 0.06309 0.18103 0.17521 -0.06417 186 10 O 1S -0.09064 -0.00704 -0.00207 0.00046 0.00019 187 2S 0.25219 0.05270 -0.00256 -0.00001 0.00509 188 3S 0.84323 0.06288 0.03433 -0.00723 -0.01961 189 4PX -0.02518 -0.23741 -0.27233 0.30292 -0.02499 190 4PY 0.06878 0.42105 -0.18014 0.20328 0.03571 191 4PZ -0.01319 -0.02981 0.36463 0.33069 0.00029 192 5PX -0.65106 0.17920 0.41402 -0.45839 0.01303 193 5PY 1.29110 -0.26916 0.27348 -0.31196 -0.05157 194 5PZ -0.15388 -0.00161 -0.55354 -0.50123 0.01485 146 147 148 149 150 V V V V V EIGENVALUES -- 0.67492 0.67928 0.69818 0.70934 0.70994 1 1 Cu 1S -0.12323 0.01843 0.01508 0.18662 0.11997 2 2S -0.21720 0.00880 0.06594 0.22685 0.14470 3 3S 2.80058 -1.83308 0.78669 -7.27676 -4.72856 4 4PX -0.00454 -0.00217 -0.00808 -0.01687 -0.01730 5 4PY 0.01079 0.00100 0.01907 -0.02128 -0.01609 6 4PZ -0.00470 0.00201 -0.00060 -0.01880 0.00164 7 5PX -0.10366 0.19819 0.42033 1.18694 0.65073 8 5PY -0.45888 -0.16562 -0.77087 1.15280 0.72360 9 5PZ 0.01527 -0.00412 0.07410 0.55720 0.61890 10 6PX -0.01825 0.09259 0.43122 0.71601 0.46056 11 6PY -0.43582 -0.05367 -0.75888 0.91134 0.61657 12 6PZ 0.15349 -0.03747 0.06521 0.46978 0.28150 13 7D 0 -0.05435 0.01144 -0.09580 -0.12190 0.15756 14 7D+1 0.00686 0.00992 0.13830 -0.08760 0.16300 15 7D-1 0.00920 -0.09988 -0.00396 -0.02744 0.02408 16 7D+2 -0.02440 0.06219 0.08660 0.06565 -0.07578 17 7D-2 -0.18459 -0.13611 -0.05623 0.00545 -0.06529 18 8D 0 0.09962 -0.02370 0.14584 0.19690 -0.26948 19 8D+1 -0.00429 -0.01247 -0.21593 0.13329 -0.28412 20 8D-1 -0.01623 0.15848 0.01167 0.02616 -0.04650 21 8D+2 0.02925 -0.10289 -0.14844 -0.13315 0.11419 22 8D-2 0.26861 0.21673 0.09275 -0.05517 0.07611 23 2 Cu 1S 0.00747 -0.08328 0.00996 -0.06240 0.03072 24 2S 0.01127 -0.17133 -0.03065 -0.13187 0.06461 25 3S -0.22170 0.71092 -1.08250 2.17335 -1.09496 26 4PX -0.00154 0.00155 -0.00654 0.00022 0.00046 27 4PY -0.00120 -0.00445 -0.00274 0.00124 -0.00023 28 4PZ -0.00206 0.00100 0.00498 0.00001 0.00115 29 5PX -0.03267 -0.17101 0.41008 -0.30038 0.35470 30 5PY -0.04209 0.05738 -0.13490 0.29095 -0.00630 31 5PZ -0.16088 0.07672 -0.18906 0.26334 0.21282 32 6PX -0.19113 -0.09126 -0.15062 -0.66972 0.30230 33 6PY -0.15453 -0.19344 0.50868 0.01597 -0.02636 34 6PZ -0.37765 0.14901 -0.11967 0.34864 -0.22820 35 7D 0 0.18712 0.02024 0.06620 0.04218 -0.09392 36 7D+1 -0.04129 0.04473 0.06650 0.21512 -0.01480 37 7D-1 -0.04854 -0.01346 -0.02625 0.03284 -0.09728 38 7D+2 -0.02415 -0.03933 -0.05185 -0.02790 0.10746 39 7D-2 -0.10394 0.04309 0.10960 0.02453 -0.00011 40 8D 0 -0.28354 -0.03249 -0.10247 -0.06449 0.15890 41 8D+1 0.06053 -0.08276 -0.08972 -0.35010 0.02104 42 8D-1 0.08323 0.01154 0.01401 -0.02991 0.14509 43 8D+2 0.02854 0.06583 0.04282 0.06707 -0.18833 44 8D-2 0.15919 -0.05738 -0.15244 -0.05854 0.00568 45 3 Cu 1S 0.11405 0.01390 0.01985 0.01517 -0.22093 46 2S 0.20040 -0.00055 0.07260 0.01936 -0.26667 47 3S -2.64301 -1.77375 0.62207 -0.55554 8.66448 48 4PX 0.00098 -0.00292 -0.00995 0.01175 -0.00628 49 4PY -0.01187 0.00092 0.01742 0.00602 0.00599 50 4PZ 0.00073 0.00083 -0.00335 0.00110 -0.03785 51 5PX -0.03029 0.15985 0.40962 0.19691 0.32834 52 5PY 0.31322 -0.20753 -0.76892 0.10547 -0.20208 53 5PZ -0.30013 -0.06671 0.03477 -0.14858 2.04686 54 6PX 0.05141 0.08860 0.42481 -0.02642 0.30883 55 6PY 0.41380 -0.06834 -0.76610 -0.01307 -0.30473 56 6PZ -0.18806 -0.03481 0.02911 -0.08752 1.43487 57 7D 0 0.10378 -0.11980 0.07415 0.04178 0.01331 58 7D+1 -0.02278 -0.07215 -0.03368 -0.24594 -0.00398 59 7D-1 -0.04979 0.11022 0.12600 -0.11426 -0.02991 60 7D+2 0.01275 -0.05669 -0.08318 0.07305 0.02085 61 7D-2 0.13862 -0.02369 -0.09775 -0.08337 0.01730 62 8D 0 -0.14288 0.19097 -0.11342 -0.07315 0.03677 63 8D+1 0.01551 0.11638 0.06112 0.41069 0.00958 64 8D-1 0.06428 -0.17718 -0.20913 0.18952 0.05597 65 8D+2 -0.01369 0.08496 0.12826 -0.12859 -0.01670 66 8D-2 -0.21851 0.03331 0.14884 0.14158 -0.00063 67 4 Cu 1S -0.00387 -0.16981 -0.12122 -0.00514 0.00062 68 2S -0.00672 -0.29128 -0.16154 -0.00766 0.00110 69 3S 0.05851 2.83853 3.02356 0.11406 -0.02090 70 4PX -0.00296 -0.00515 -0.00463 -0.00061 -0.00007 71 4PY -0.00175 0.00929 0.00879 0.00017 -0.00012 72 4PZ -0.00414 -0.00070 -0.00093 -0.00002 -0.00047 73 5PX 0.03617 0.36601 0.43548 0.48582 0.04560 74 5PY 0.00545 -0.68739 -0.82916 0.21542 0.08126 75 5PZ 0.04246 0.06384 0.08019 -0.07525 0.52964 76 6PX -0.13930 0.23027 0.00803 0.01470 -0.00825 77 6PY -0.10931 -0.49848 0.00805 -0.00776 0.00069 78 6PZ -0.21076 0.08202 -0.01109 -0.00698 -0.00154 79 7D 0 -0.03397 -0.04038 -0.11084 -0.00887 -0.09269 80 7D+1 0.10772 -0.00737 0.01251 0.07463 -0.06315 81 7D-1 -0.11591 -0.00041 -0.03575 0.01515 0.09518 82 7D+2 0.12381 -0.02556 -0.10695 -0.10852 0.00484 83 7D-2 -0.02955 -0.06175 -0.15872 0.07650 0.03508 84 8D 0 0.03654 0.03229 0.13541 0.01070 0.14220 85 8D+1 -0.13605 0.01530 -0.01466 -0.10734 0.11766 86 8D-1 0.15085 -0.00417 0.04471 -0.01298 -0.18501 87 8D+2 -0.15865 0.01036 0.12932 0.20094 0.00263 88 8D-2 0.04106 0.04872 0.19364 -0.14233 -0.05098 89 5 Cu 1S 0.10783 -0.10288 0.01206 0.00394 -0.06810 90 2S 0.17306 -0.19962 -0.02847 0.00665 -0.14291 91 3S -2.73544 1.22588 -1.19658 -0.20035 2.48275 92 4PX -0.00116 0.00196 -0.00035 0.00109 -0.00042 93 4PY -0.00205 -0.00438 -0.00123 0.00025 0.00132 94 4PZ -0.00384 0.00006 -0.00878 -0.00055 0.00130 95 5PX 0.01043 -0.08250 0.15519 0.34929 -0.18985 96 5PY -0.09102 0.13201 -0.20447 0.16090 0.33235 97 5PZ 0.67036 -0.29151 0.41315 0.00314 -0.36029 98 6PX -0.14264 0.02151 -0.24168 -0.03983 -0.18919 99 6PY -0.22142 -0.13924 0.51239 -0.03284 0.19387 100 6PZ 0.31921 -0.23056 0.09957 0.05893 -0.80643 101 7D 0 -0.08522 0.00671 -0.02933 -0.00587 -0.19956 102 7D+1 -0.10602 -0.03899 -0.06535 0.09326 -0.05510 103 7D-1 -0.09961 0.03980 0.09939 0.06112 0.02530 104 7D+2 0.07008 0.01181 0.04325 0.09290 0.06914 105 7D-2 0.02563 0.04056 0.09037 -0.05552 0.09657 106 8D 0 0.07727 0.01980 0.02942 0.01064 0.32132 107 8D+1 0.15121 0.06106 0.07799 -0.16072 0.10641 108 8D-1 0.14840 -0.06097 -0.11454 -0.10047 -0.07742 109 8D+2 -0.10627 -0.02319 -0.07637 -0.15131 -0.10334 110 8D-2 -0.02682 -0.06354 -0.14620 0.08871 -0.15007 111 6 Cu 1S 0.00032 0.00950 -0.02849 -0.00239 0.00140 112 2S -0.00077 -0.02704 -0.02836 -0.00369 0.00180 113 3S -0.01879 -0.16638 -1.67707 0.08702 -0.08398 114 4PX -0.01398 -0.01443 -0.01965 -0.01188 -0.00151 115 4PY -0.00851 0.02717 0.03846 -0.00555 -0.00145 116 4PZ -0.01975 -0.00190 -0.00431 0.00177 -0.01300 117 5PX 0.30729 0.41100 0.28613 0.48277 0.05311 118 5PY 0.17904 -0.72324 -0.57115 0.24002 0.07095 119 5PZ 0.42909 0.03757 0.05741 -0.07715 0.53373 120 6PX 0.36767 -0.54302 0.50844 0.38300 0.05411 121 6PY 0.28377 1.12713 -1.10909 0.21896 0.05412 122 6PZ 0.53945 -0.17699 0.16019 -0.05840 0.44471 123 7D 0 -0.21604 0.10904 -0.00225 -0.00410 -0.00127 124 7D+1 0.09796 -0.01210 -0.00695 0.01486 0.05278 125 7D-1 0.05115 0.04214 -0.00321 0.02736 -0.09670 126 7D+2 0.04892 0.10594 0.00135 0.09231 0.02336 127 7D-2 0.12181 0.13694 0.00127 -0.05665 0.00718 128 8D 0 0.35246 -0.17704 0.01482 0.00241 -0.03554 129 8D+1 -0.15566 0.01772 0.00956 0.01241 -0.09905 130 8D-1 -0.08909 -0.06647 0.00746 -0.02866 0.17015 131 8D+2 -0.07438 -0.16892 0.00796 -0.16924 -0.02944 132 8D-2 -0.20079 -0.22322 0.01435 0.10660 0.00647 133 7 Cu 1S -0.12249 -0.09709 0.01124 0.05582 0.03601 134 2S -0.19878 -0.19139 -0.03013 0.11587 0.07634 135 3S 3.04018 1.07922 -1.15098 -2.09345 -1.31091 136 4PX -0.00323 0.00271 0.00685 0.00191 0.00033 137 4PY -0.00122 -0.00401 0.00409 -0.00036 -0.00042 138 4PZ -0.00305 0.00105 0.00385 0.00020 0.00117 139 5PX 0.52186 0.11130 -0.16499 0.03226 -0.15102 140 5PY 0.48389 0.26263 -0.42458 -0.40524 -0.32076 141 5PZ 0.22911 0.07303 -0.14697 -0.27960 0.23907 142 6PX 0.26046 0.22543 -0.36200 -0.39937 -0.22776 143 6PY 0.31334 -0.00129 0.43107 -0.54420 -0.34363 144 6PZ -0.05521 0.14485 -0.11793 -0.22634 -0.20335 145 7D 0 -0.01282 0.02654 0.09043 -0.08366 -0.11826 146 7D+1 0.16704 -0.01234 -0.02008 0.12475 0.07270 147 7D-1 0.04815 -0.03161 -0.05001 0.14752 -0.05797 148 7D+2 0.01387 0.05822 0.12000 -0.01481 -0.02527 149 7D-2 0.00072 0.00862 -0.01281 0.04181 0.10341 150 8D 0 -0.00378 -0.05154 -0.13984 0.12863 0.19439 151 8D+1 -0.21980 0.03398 0.04087 -0.18912 -0.10341 152 8D-1 -0.04531 0.05354 0.05843 -0.24984 0.09200 153 8D+2 -0.01128 -0.08431 -0.15412 0.05253 0.05671 154 8D-2 0.03238 0.00571 -0.01081 -0.08082 -0.17925 155 8 Cu 1S 0.01063 0.02944 0.01328 -0.19869 0.10001 156 2S 0.01825 0.03257 0.06084 -0.24077 0.12125 157 3S -0.27740 -1.96838 0.73742 7.75949 -3.91097 158 4PX -0.00366 -0.00125 -0.01120 -0.02691 0.02023 159 4PY -0.00384 0.00197 0.01814 0.00029 0.00487 160 4PZ -0.00691 0.00034 -0.00108 0.02273 0.00017 161 5PX 0.09325 0.05743 0.39807 1.61690 -0.68371 162 5PY 0.09934 -0.23127 -0.79147 0.23830 -0.04067 163 5PZ 0.22557 0.04607 0.08936 -0.90614 0.67395 164 6PX 0.18831 0.01798 0.37719 1.15650 -0.58398 165 6PY 0.16992 -0.10072 -0.74065 0.01039 -0.01207 166 6PZ 0.37053 0.01272 0.08189 -0.68101 0.33308 167 7D 0 0.04910 -0.01469 -0.06622 0.11505 0.21179 168 7D+1 -0.08091 0.07751 -0.08499 -0.02794 -0.05373 169 7D-1 0.08621 -0.05613 -0.14231 -0.02127 -0.08270 170 7D+2 -0.07859 -0.12534 -0.09067 0.00808 -0.03441 171 7D-2 0.01335 0.00038 0.02788 -0.06355 -0.12258 172 8D 0 -0.03748 0.01681 0.09923 -0.17653 -0.36222 173 8D+1 0.11228 -0.13027 0.12782 0.01540 0.10154 174 8D-1 -0.14330 0.08890 0.22770 0.03314 0.14478 175 8D+2 0.11569 0.20305 0.14887 0.01852 0.03685 176 8D-2 -0.04155 -0.00713 -0.05424 0.14384 0.18755 177 9 C 1S 0.00153 0.06349 -0.00993 0.00050 0.00013 178 2S -0.00082 0.01152 -0.31760 0.00577 -0.00907 179 3S 0.00215 0.08944 0.06620 -0.00488 0.00538 180 4PX -0.00422 -0.03554 0.18338 0.07547 0.00557 181 4PY -0.00077 0.07313 -0.36825 0.02707 0.01460 182 4PZ -0.00654 -0.00881 0.04409 -0.01057 0.07884 183 5PX -0.04897 0.24153 -0.25342 -0.25187 -0.02364 184 5PY -0.05114 -0.51571 0.51576 -0.12847 -0.03794 185 5PZ -0.07403 0.07828 -0.05620 0.04348 -0.27536 186 10 O 1S 0.00030 0.01109 -0.00570 0.00035 -0.00030 187 2S 0.00101 0.05151 -0.00612 0.00113 -0.00004 188 3S -0.00922 -0.36462 0.11322 -0.00960 0.00486 189 4PX -0.01191 -0.31398 0.19837 -0.01607 0.00416 190 4PY 0.00989 0.55688 -0.39062 -0.00371 -0.00109 191 4PZ -0.00721 -0.04469 0.04951 0.00633 -0.00732 192 5PX 0.03111 0.47604 -0.21012 0.06322 -0.00596 193 5PY -0.00575 -0.84432 0.40826 0.01376 0.01192 194 5PZ 0.02950 0.06630 -0.05358 -0.01456 0.04723 151 152 153 154 155 V V V V V EIGENVALUES -- 0.74882 0.75149 0.79121 0.79637 0.79680 1 1 Cu 1S -0.01292 -0.01922 -0.00047 0.00274 -0.00634 2 2S -0.02483 -0.03684 -0.00188 -0.00298 0.01297 3 3S 0.24373 0.40273 -0.02258 -0.30357 0.87735 4 4PX 0.01139 0.00023 -0.00445 0.00093 0.00674 5 4PY -0.00075 -0.00676 -0.00161 0.00038 0.00363 6 4PZ -0.01491 0.01338 0.00943 -0.00793 0.00099 7 5PX -0.08072 -0.07505 -0.06061 -0.00412 -0.01658 8 5PY -0.01100 0.03424 -0.00637 0.08565 -0.33956 9 5PZ 0.03612 -0.08313 0.13180 0.07458 -0.02139 10 6PX 0.12067 0.14897 0.18553 0.26590 -0.42661 11 6PY -0.19961 -0.22981 0.04295 -0.05865 0.26514 12 6PZ 0.05594 -0.01997 -0.36934 -0.15112 -0.24762 13 7D 0 -0.00206 0.00070 0.03029 -0.04872 0.12188 14 7D+1 -0.04707 0.00868 0.08422 0.03311 -0.11264 15 7D-1 0.13439 -0.04382 -0.13819 -0.01726 -0.01447 16 7D+2 -0.00994 -0.08366 -0.06009 0.00415 -0.00757 17 7D-2 -0.00623 0.09050 0.04461 -0.01711 0.07951 18 8D 0 0.01484 0.01025 -0.05727 0.07797 -0.18977 19 8D+1 0.06037 -0.02262 -0.13101 -0.04578 0.16748 20 8D-1 -0.19034 0.05676 0.18433 0.01948 0.02419 21 8D+2 0.01649 0.12515 0.09105 -0.00407 -0.00808 22 8D-2 0.00967 -0.12602 -0.05515 0.02644 -0.11590 23 2 Cu 1S 0.05288 -0.00553 0.00024 0.04309 -0.00872 24 2S 0.13373 -0.01407 0.00061 0.10307 -0.02090 25 3S -0.67751 0.07086 -0.00086 -0.28753 0.05242 26 4PX -0.00878 -0.00052 -0.00374 -0.00122 0.00211 27 4PY 0.01650 -0.00278 -0.00260 0.00282 0.00075 28 4PZ -0.00211 -0.00227 -0.00643 0.00054 0.00310 29 5PX 0.07383 -0.04981 0.00703 0.00137 -0.00861 30 5PY 0.08833 -0.04139 0.00549 0.08526 -0.02231 31 5PZ -0.09082 -0.06381 0.01285 -0.03934 -0.00741 32 6PX 0.11705 -0.07782 -0.01338 -0.01188 0.04603 33 6PY -0.04593 -0.04114 -0.00857 -0.05812 0.04139 34 6PZ -0.06758 -0.10542 -0.02268 0.05094 0.05887 35 7D 0 -0.01982 0.02765 -0.23944 0.14067 0.04247 36 7D+1 -0.07663 0.03732 0.09536 -0.02871 -0.04064 37 7D-1 0.08646 -0.06968 0.03156 -0.04338 0.02522 38 7D+2 0.15523 0.02231 0.06630 0.03771 -0.04823 39 7D-2 -0.08944 -0.01975 0.12466 0.23795 -0.08105 40 8D 0 0.02879 -0.06299 0.38625 -0.23524 -0.06173 41 8D+1 0.12756 -0.04937 -0.14337 0.04093 0.06233 42 8D-1 -0.10954 0.10616 -0.06589 0.06592 -0.03700 43 8D+2 -0.22386 -0.02925 -0.09474 -0.06759 0.07519 44 8D-2 0.11933 0.04267 -0.20550 -0.39482 0.13145 45 3 Cu 1S -0.00854 0.02147 0.00033 0.00449 0.00442 46 2S -0.01683 0.04200 0.00144 -0.00945 -0.01136 47 3S 0.13583 -0.41429 0.02135 -0.63540 -0.67486 48 4PX 0.01934 0.00401 0.00930 0.00510 -0.00426 49 4PY 0.00638 0.01158 0.00499 0.00377 -0.00181 50 4PZ -0.00307 0.00147 -0.00119 0.00470 0.00622 51 5PX -0.07054 0.00248 0.13070 -0.12759 -0.07063 52 5PY -0.02205 -0.09210 0.05887 0.12648 0.20855 53 5PZ 0.03556 -0.06899 -0.00687 -0.14664 -0.16058 54 6PX 0.04648 -0.18034 -0.37222 0.31253 0.00367 55 6PY -0.16727 0.25391 -0.17982 -0.23505 -0.41618 56 6PZ -0.00773 -0.01183 0.04421 -0.22067 -0.19355 57 7D 0 0.00637 -0.03411 -0.00058 0.02818 0.02908 58 7D+1 0.05013 -0.03598 -0.00935 -0.01565 0.00682 59 7D-1 -0.00393 0.09529 0.01189 0.03523 0.05017 60 7D+2 0.12279 0.03266 0.15183 -0.08067 -0.06600 61 7D-2 -0.07201 -0.04567 -0.09681 -0.09357 -0.11578 62 8D 0 -0.01319 0.05595 -0.00271 -0.04284 -0.04323 63 8D+1 -0.06870 0.05658 0.03424 0.01857 -0.01819 64 8D-1 0.00684 -0.13664 -0.00627 -0.04174 -0.06145 65 8D+2 -0.16782 -0.05586 -0.21336 0.11936 0.10632 66 8D-2 0.10869 0.04977 0.13757 0.14903 0.17666 67 4 Cu 1S -0.00588 0.00103 0.00000 -0.00242 0.00010 68 2S -0.00834 0.00133 0.00000 -0.00260 0.00006 69 3S 0.14281 -0.02994 -0.00010 0.08352 -0.00291 70 4PX -0.00272 -0.00109 0.00010 0.00278 -0.00286 71 4PY -0.00027 -0.00110 0.00007 0.00183 -0.00193 72 4PZ 0.00132 -0.00264 0.00010 -0.00355 -0.00309 73 5PX -0.03692 -0.03338 0.00030 0.03631 -0.02115 74 5PY -0.07025 -0.01289 0.00028 -0.01552 -0.01170 75 5PZ 0.03969 -0.06310 0.00107 -0.02344 -0.02179 76 6PX 0.20478 0.09323 0.00197 0.03591 -0.03416 77 6PY 0.07915 0.07580 0.00118 0.00845 -0.02192 78 6PZ -0.11842 0.21019 0.00089 -0.03770 -0.03717 79 7D 0 0.02594 -0.09775 0.00194 -0.05716 -0.06877 80 7D+1 0.09338 -0.04827 0.00305 -0.12217 -0.04632 81 7D-1 -0.03292 0.12213 -0.00470 0.11542 0.13698 82 7D+2 -0.12188 -0.04792 0.00483 0.13524 -0.13051 83 7D-2 0.07358 0.07159 -0.00339 -0.08538 0.10415 84 8D 0 -0.04365 0.16447 -0.00329 0.09596 0.11846 85 8D+1 -0.15599 0.06404 -0.00448 0.20302 0.06316 86 8D-1 0.03553 -0.17924 0.00723 -0.17102 -0.21572 87 8D+2 0.17871 0.06363 -0.00729 -0.21425 0.19950 88 8D-2 -0.10668 -0.11496 0.00536 0.12866 -0.16793 89 5 Cu 1S -0.02392 0.05054 0.00183 -0.02931 -0.03384 90 2S -0.06171 0.12912 0.00452 -0.07314 -0.08369 91 3S 0.25909 -0.60859 -0.01065 0.13336 0.18886 92 4PX 0.00059 -0.00957 0.00665 -0.00195 0.00440 93 4PY -0.00898 0.01539 0.00376 -0.00398 -0.00138 94 4PZ 0.00020 -0.00036 -0.00066 -0.00017 -0.00050 95 5PX -0.05618 -0.04607 -0.01515 0.04663 0.01100 96 5PY -0.05401 0.02712 -0.00505 -0.03571 -0.06072 97 5PZ -0.03427 0.11342 0.00215 -0.01000 -0.02051 98 6PX -0.12628 -0.02864 0.01999 -0.07763 0.04346 99 6PY -0.03324 -0.04231 0.00785 0.00417 0.05723 100 6PZ -0.03897 0.12424 -0.00254 0.04919 0.03233 101 7D 0 -0.02995 0.05963 0.04853 -0.10367 -0.08938 102 7D+1 -0.04797 0.09117 -0.25377 0.11840 -0.02092 103 7D-1 0.07118 -0.16027 -0.12617 -0.06108 -0.14481 104 7D+2 0.06162 0.04081 0.01641 -0.04249 -0.08497 105 7D-2 -0.03630 -0.03054 -0.03511 -0.10916 -0.11753 106 8D 0 0.04756 -0.10550 -0.07759 0.16731 0.14636 107 8D+1 0.08912 -0.12034 0.40647 -0.18926 0.02810 108 8D-1 -0.08681 0.22555 0.19967 0.10238 0.23330 109 8D+2 -0.09729 -0.05592 -0.04460 0.07700 0.13953 110 8D-2 0.05492 0.05311 0.06808 0.18268 0.20113 111 6 Cu 1S 0.00500 -0.00039 0.00003 0.00268 -0.00096 112 2S 0.00939 -0.00076 0.00006 0.00479 -0.00193 113 3S -0.05803 -0.01867 -0.00102 0.01424 0.02686 114 4PX -0.01814 -0.00889 -0.00024 -0.00342 0.00410 115 4PY -0.00698 -0.00657 -0.00014 -0.00147 0.00238 116 4PZ 0.01052 -0.01961 -0.00028 0.00458 0.00493 117 5PX 0.48231 0.23070 0.01561 0.38846 -0.39786 118 5PY 0.21078 0.17165 0.01024 0.16649 -0.25660 119 5PZ -0.29000 0.51292 0.02051 -0.46343 -0.44337 120 6PX 0.08787 0.09252 -0.00359 -0.13595 0.12188 121 6PY 0.05189 0.05838 -0.00270 -0.06962 0.08309 122 6PZ -0.04816 0.18145 -0.00633 0.16270 0.13250 123 7D 0 0.03070 -0.13137 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6PY 0.05685 0.08674 -0.00195 -0.00598 -0.01278 144 6PZ 0.12512 -0.02973 0.02114 0.06615 0.04647 145 7D 0 0.00886 0.04033 0.18832 0.03095 0.13020 146 7D+1 -0.02235 0.04838 0.15755 0.02810 0.05863 147 7D-1 0.00324 -0.10392 0.09807 0.06134 0.02799 148 7D+2 0.11298 0.11154 -0.08437 -0.08647 0.20003 149 7D-2 -0.08386 -0.07986 -0.08741 -0.07650 0.11363 150 8D 0 -0.00472 -0.07729 -0.30463 -0.04390 -0.21904 151 8D+1 0.05722 -0.06559 -0.26147 -0.04616 -0.08992 152 8D-1 0.00131 0.15123 -0.13977 -0.09325 -0.04156 153 8D+2 -0.16275 -0.14629 0.14238 0.14157 -0.32972 154 8D-2 0.11882 0.12338 0.13393 0.12233 -0.19213 155 8 Cu 1S 0.01881 -0.00194 0.00013 -0.00976 0.00243 156 2S 0.03685 -0.00388 0.00044 0.00806 -0.00115 157 3S -0.44014 0.04162 0.00159 0.95589 -0.20647 158 4PX -0.00062 0.01053 -0.00473 -0.00654 -0.00297 159 4PY 0.00974 0.00625 -0.00328 -0.00365 -0.00220 160 4PZ -0.00081 0.01790 -0.00804 0.00301 -0.00812 161 5PX -0.01887 -0.03919 -0.07022 0.29443 -0.03052 162 5PY -0.14719 -0.01127 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4PZ -0.04668 0.08372 0.00218 -0.04626 -0.04564 183 5PX -0.70545 -0.34252 -0.01790 -0.41871 0.42723 184 5PY -0.31638 -0.26194 -0.01187 -0.15675 0.27388 185 5PZ 0.42564 -0.76497 -0.02339 0.49198 0.48133 186 10 O 1S 0.00015 -0.00001 0.00000 0.00030 -0.00007 187 2S -0.00399 0.00013 -0.00004 -0.00592 0.00139 188 3S -0.00002 0.00024 0.00000 0.00783 -0.00047 189 4PX -0.47528 -0.21986 -0.01001 -0.22946 0.23457 190 4PY -0.19504 -0.17380 -0.00665 -0.08557 0.15019 191 4PZ 0.28076 -0.49554 -0.01320 0.27009 0.26482 192 5PX 0.87676 0.41300 0.01982 0.45478 -0.46769 193 5PY 0.37922 0.32264 0.01323 0.18037 -0.30243 194 5PZ -0.52456 0.92794 0.02616 -0.54105 -0.52840 156 157 158 159 160 V V V V V EIGENVALUES -- 0.83493 0.85988 0.86012 0.86420 0.86920 1 1 Cu 1S -0.01348 -0.06540 -0.05586 0.00213 0.06848 2 2S -0.07350 -0.10455 -0.08689 0.00317 0.08061 3 3S -0.07334 0.91533 0.83105 -0.03690 -1.83177 4 4PX -0.00467 0.00559 0.00944 0.00561 0.00398 5 4PY -0.00555 -0.00908 -0.00462 0.00205 -0.01131 6 4PZ -0.00243 0.00760 -0.00595 -0.01306 -0.00103 7 5PX 0.31372 -0.23322 -0.60460 -0.20205 0.11928 8 5PY -0.04637 0.18907 -0.00677 -0.07218 0.37472 9 5PZ 0.15600 -0.59136 0.42254 0.48608 0.39618 10 6PX 0.29814 -0.13135 -0.31346 0.16123 0.19863 11 6PY -0.21969 -0.18422 -0.24934 0.06010 0.22195 12 6PZ 0.14082 -0.33100 0.19775 -0.34381 0.59704 13 7D 0 -0.02353 0.02342 -0.04865 0.03123 -0.09209 14 7D+1 -0.02404 0.02708 -0.04493 0.06459 0.05402 15 7D-1 -0.02649 -0.03479 -0.04807 -0.10356 0.08820 16 7D+2 -0.05917 -0.00802 0.03710 -0.04843 -0.02861 17 7D-2 -0.09969 -0.12005 -0.07101 0.03889 0.00035 18 8D 0 0.06999 -0.02758 0.06989 -0.07347 0.15710 19 8D+1 0.01173 -0.03576 0.08525 -0.12172 -0.09632 20 8D-1 0.03807 0.08665 0.03863 0.14912 -0.16772 21 8D+2 0.10283 0.04028 -0.05013 0.08500 0.05121 22 8D-2 0.17863 0.18949 0.13941 -0.05087 0.00743 23 2 Cu 1S 0.08451 0.00527 -0.03758 -0.00072 -0.00584 24 2S 0.15785 0.00164 -0.01035 -0.00147 -0.00823 25 3S -2.46349 -0.25968 1.87421 0.00988 0.14793 26 4PX 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-0.07377 0.12374 -0.05302 -0.00316 -0.08869 47 3S -0.01843 -1.10593 0.52563 0.04830 2.00907 48 4PX 0.00106 -0.00307 0.01080 -0.01270 -0.00689 49 4PY -0.00138 0.01349 0.00028 -0.00671 0.01077 50 4PZ 0.00713 0.00262 -0.00223 0.00118 -0.00382 51 5PX 0.07295 -0.07778 -0.70231 0.46847 0.31848 52 5PY -0.22315 -0.50788 -0.19180 0.25481 -0.08764 53 5PZ -0.25365 -0.35162 0.23820 -0.03295 0.47850 54 6PX 0.13242 -0.17107 -0.32042 -0.34791 0.33228 55 6PY -0.34516 -0.03297 -0.21236 -0.19525 0.15397 56 6PZ -0.14650 -0.38420 0.21246 0.04771 0.53327 57 7D 0 -0.09909 0.10885 -0.03140 -0.00143 -0.08328 58 7D+1 0.00542 0.01002 -0.08212 -0.01083 -0.04529 59 7D-1 -0.01775 -0.06500 -0.00577 0.01250 0.02244 60 7D+2 -0.03666 0.04766 0.00531 0.11654 0.02303 61 7D-2 -0.06058 0.04510 -0.03816 -0.08004 0.10959 62 8D 0 0.15095 -0.19320 0.06305 -0.00264 0.14368 63 8D+1 -0.01342 -0.01639 0.10561 0.04919 0.08771 64 8D-1 0.02167 0.07778 0.00005 -0.00281 -0.03573 65 8D+2 0.08444 -0.09503 -0.04564 -0.18386 -0.03459 66 8D-2 0.13457 -0.07300 0.08618 0.13006 -0.19841 67 4 Cu 1S -0.01359 -0.00002 -0.00006 -0.00008 -0.00124 68 2S 0.04343 0.00008 -0.00109 -0.00017 -0.00226 69 3S 2.15048 0.00934 -0.03125 0.00023 0.01610 70 4PX -0.00731 0.00129 0.00382 -0.00001 -0.00220 71 4PY 0.01438 0.00109 0.00161 -0.00003 -0.00151 72 4PZ -0.00168 0.00327 -0.00211 -0.00025 -0.00462 73 5PX 0.33652 -0.05054 -0.12795 0.00191 0.03734 74 5PY -0.65347 -0.04196 -0.05099 0.00158 0.02250 75 5PZ 0.07396 -0.12666 0.06933 0.00524 0.07724 76 6PX 0.10585 0.06802 0.18373 -0.00098 -0.10567 77 6PY -0.14767 0.05019 0.09525 -0.00168 -0.08066 78 6PZ -0.00475 0.16584 -0.10704 -0.01087 -0.22792 79 7D 0 0.00604 -0.36172 0.07265 0.00657 -0.00432 80 7D+1 0.00424 0.10825 0.36613 -0.00665 -0.02824 81 7D-1 0.00742 -0.01334 0.22740 0.00062 0.04569 82 7D+2 0.00586 0.12472 -0.02500 -0.00227 -0.02915 83 7D-2 0.00171 0.17781 -0.04028 -0.00370 0.01128 84 8D 0 -0.03001 0.65877 -0.13270 -0.01195 0.00584 85 8D+1 -0.00464 -0.18938 -0.66721 0.01200 0.05586 86 8D-1 -0.01871 0.01223 -0.40576 -0.00086 -0.08873 87 8D+2 -0.02957 -0.21981 0.05751 0.00388 0.05751 88 8D-2 -0.03118 -0.32585 0.06502 0.00684 -0.02088 89 5 Cu 1S 0.09442 -0.03019 0.01163 0.00114 0.05544 90 2S 0.17837 -0.00299 -0.00146 0.00096 0.07033 91 3S -2.59015 1.59165 -0.65674 -0.04199 -1.50482 92 4PX -0.00238 0.00378 0.00359 0.00257 -0.00107 93 4PY 0.00188 0.00039 0.00209 0.00131 -0.00151 94 4PZ -0.01598 0.01466 -0.00668 -0.00068 -0.01203 95 5PX -0.08640 -0.18686 -0.01205 -0.11870 0.07060 96 5PY 0.26059 0.16792 -0.11806 -0.06514 0.08685 97 5PZ 0.60993 -0.56857 0.24958 0.02779 0.53174 98 6PX -0.03994 0.05577 0.13478 0.11436 0.04893 99 6PY 0.20328 0.03160 0.05222 0.05227 -0.23468 100 6PZ 0.52991 -0.03584 -0.01549 -0.01392 -0.10471 101 7D 0 0.10798 0.05149 -0.02298 -0.00733 -0.01896 102 7D+1 0.02374 0.00672 -0.00594 0.04977 -0.05779 103 7D-1 -0.03425 0.01653 -0.01896 -0.00145 0.10968 104 7D+2 0.06943 -0.11962 -0.10165 -0.24287 -0.05705 105 7D-2 0.10753 -0.07158 0.11356 0.16815 -0.26689 106 8D 0 -0.19782 -0.07164 0.03328 0.01566 0.02737 107 8D+1 -0.03208 -0.00674 0.00550 -0.10595 0.09478 108 8D-1 0.03848 -0.03602 0.03792 -0.00518 -0.18026 109 8D+2 -0.11860 0.21939 0.18753 0.43937 0.10461 110 8D-2 -0.18906 0.12964 -0.20879 -0.30598 0.49790 111 6 Cu 1S -0.07351 -0.00069 0.00285 0.00006 0.00135 112 2S -0.05971 -0.00042 0.00209 0.00011 0.00235 113 3S 6.78819 0.04201 -0.16904 -0.00431 -0.05431 114 4PX 0.03584 -0.00237 -0.00445 0.00025 -0.01210 115 4PY -0.06570 -0.00220 -0.00045 0.00017 -0.00859 116 4PZ 0.00592 -0.00581 0.00181 -0.00021 -0.02508 117 5PX -0.18313 -0.04800 -0.16430 -0.00353 0.48539 118 5PY 0.20072 -0.02989 -0.10473 -0.00033 0.35751 119 5PZ 0.03889 -0.12170 0.10664 0.01707 1.01192 120 6PX -0.20730 -0.18497 -0.38430 0.00629 0.09140 121 6PY 0.24182 -0.13694 -0.20860 0.00358 0.06024 122 6PZ 0.03619 -0.44710 0.22434 0.00413 0.17382 123 7D 0 0.01247 0.12534 -0.02688 -0.00233 0.04390 124 7D+1 -0.00498 -0.03124 -0.12391 0.00104 -0.07765 125 7D-1 0.01103 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0.00724 -0.01124 -0.00299 -0.00877 0.00655 29 5PX 0.42416 0.07640 0.08294 -0.08560 0.05503 30 5PY 0.23257 0.06845 -0.17351 0.06162 0.50217 31 5PZ -0.32550 0.14364 0.03635 0.02800 -0.23636 32 6PX 0.00765 -0.24869 -0.11771 -0.37469 0.00490 33 6PY -0.20297 -0.22600 0.52093 0.13657 0.14060 34 6PZ 0.05402 -0.44478 -0.19406 0.15364 -0.06198 35 7D 0 -0.13807 -0.03571 0.00603 0.09468 -0.05022 36 7D+1 -0.06360 0.10574 0.04554 0.12742 -0.00628 37 7D-1 -0.19213 -0.13497 0.07217 0.05986 -0.14992 38 7D+2 -0.16935 0.12021 0.05201 -0.00512 -0.16444 39 7D-2 -0.09311 -0.01696 -0.05531 0.07585 0.03371 40 8D 0 0.26100 0.05538 -0.01154 -0.18405 0.09702 41 8D+1 0.12760 -0.18561 -0.07696 -0.22006 0.01840 42 8D-1 0.34501 0.24089 -0.12466 -0.09988 0.30212 43 8D+2 0.29790 -0.21179 -0.09232 0.00007 0.32344 44 8D-2 0.18787 0.03486 0.09393 -0.16725 -0.07633 45 3 Cu 1S 0.03214 0.00005 0.00090 0.02337 0.05847 46 2S 0.03420 -0.00478 0.00337 -0.02955 0.03189 47 3S -0.89924 -0.38057 0.11170 -2.81157 -1.85938 48 4PX 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0.00911 0.00676 -0.02105 -0.29447 -0.23676 69 3S -0.01611 -0.07304 0.18877 4.05341 1.72598 70 4PX -0.00290 0.00596 0.01046 -0.01386 -0.00448 71 4PY -0.00137 0.00390 0.00617 0.02446 0.00815 72 4PZ 0.00197 0.01196 -0.00724 -0.00165 -0.00074 73 5PX 0.04468 -0.10265 -0.15864 0.50106 0.14993 74 5PY 0.02163 -0.05436 -0.12108 -0.91249 -0.28430 75 5PZ -0.03114 -0.19665 0.11960 0.07762 0.03015 76 6PX -0.15174 0.23704 0.47863 0.26053 0.22191 77 6PY -0.06859 0.18905 0.18906 -0.54232 -0.41225 78 6PZ 0.10104 0.49952 -0.29762 0.08384 0.03777 79 7D 0 0.01318 -0.11332 0.02718 0.10240 0.11435 80 7D+1 0.04933 0.10791 0.08912 -0.01620 -0.01553 81 7D-1 0.00172 -0.10226 0.14002 0.01860 0.03048 82 7D+2 -0.03699 0.10749 0.09094 0.09940 0.11019 83 7D-2 0.01829 0.02983 -0.07794 0.16012 0.16679 84 8D 0 -0.02406 0.20494 -0.05035 -0.21042 -0.22836 85 8D+1 -0.08857 -0.18956 -0.16069 0.03289 0.03097 86 8D-1 0.00411 0.17686 -0.24778 -0.04056 -0.06135 87 8D+2 0.07476 -0.18822 -0.15942 -0.20444 -0.22042 88 8D-2 -0.03946 -0.05466 0.13461 -0.32656 -0.33273 89 5 Cu 1S -0.02063 -0.01302 0.00277 -0.05204 -0.08869 90 2S -0.02411 -0.03908 0.01081 -0.10743 -0.21435 91 3S 0.56525 -0.12853 0.11721 1.07278 -0.51720 92 4PX -0.00125 -0.00935 -0.00928 -0.00369 0.00407 93 4PY -0.00059 0.00466 -0.00919 0.01080 -0.00925 94 4PZ 0.00470 0.00004 0.00193 0.01345 -0.00921 95 5PX 0.10017 0.14404 0.08907 -0.04290 -0.19737 96 5PY 0.03302 -0.10729 0.14535 0.04816 0.42176 97 5PZ -0.22385 0.03605 -0.03538 -0.10750 0.30941 98 6PX -0.17273 -0.40763 -0.33970 -0.16056 -0.06198 99 6PY 0.00668 0.29632 -0.42346 0.27226 0.15276 100 6PZ 0.08564 0.18638 -0.06526 -0.32726 0.06705 101 7D 0 0.01895 -0.03943 -0.00251 -0.09157 -0.02580 102 7D+1 -0.01935 0.06409 0.04591 -0.04473 -0.08089 103 7D-1 -0.04678 -0.05056 0.09505 0.01169 0.16858 104 7D+2 0.26091 0.07467 0.12808 0.09001 -0.09439 105 7D-2 -0.03354 -0.04391 -0.08919 0.14156 -0.10229 106 8D 0 -0.03279 0.06587 0.00423 0.14168 0.04097 107 8D+1 0.04473 -0.11027 -0.07448 0.08759 0.16232 108 8D-1 0.07761 0.08951 -0.16461 -0.03802 -0.34046 109 8D+2 -0.48416 -0.13047 -0.22825 -0.17382 0.18551 110 8D-2 0.06137 0.08171 0.15815 -0.27402 0.19977 111 6 Cu 1S -0.00551 -0.00139 0.00341 0.07364 -0.05990 112 2S -0.00799 -0.00499 0.01383 0.24698 0.15966 113 3S 0.29641 0.01037 -0.06114 0.46009 6.05461 114 4PX -0.02241 -0.00088 0.00142 0.02365 0.01309 115 4PY -0.01370 0.00005 -0.00009 -0.04446 -0.02434 116 4PZ 0.01561 -0.00173 -0.00048 0.00455 0.00203 117 5PX 0.90759 -0.07818 -0.32505 -1.25586 -0.54573 118 5PY 0.45036 -0.11427 -0.01391 2.42620 1.02806 119 5PZ -0.59357 -0.18405 0.15254 -0.27956 -0.09845 120 6PX 0.20567 0.25023 0.47011 -0.01400 -0.33131 121 6PY 0.12111 0.18424 0.23108 0.01492 0.53130 122 6PZ -0.13316 0.52316 -0.31178 0.01290 -0.01471 123 7D 0 -0.00849 0.02179 -0.01647 -0.07714 0.04436 124 7D+1 -0.05558 0.09665 -0.01884 0.01461 -0.00644 125 7D-1 -0.09656 -0.15332 0.11485 -0.03141 0.01111 126 7D+2 -0.06216 0.10327 0.14706 -0.08267 0.04248 127 7D-2 0.06759 -0.04123 -0.12066 -0.10831 0.06626 128 8D 0 0.01060 -0.05309 0.03646 0.17570 -0.12695 129 8D+1 0.08812 -0.17519 0.04753 -0.03363 0.01815 130 8D-1 0.14082 0.28542 -0.20350 0.06740 -0.03342 131 8D+2 0.08183 -0.18848 -0.27006 0.18692 -0.12210 132 8D-2 -0.10163 0.08132 0.22521 0.25004 -0.18731 133 7 Cu 1S -0.02948 0.01563 0.00642 -0.04993 -0.08870 134 2S -0.03585 0.04319 0.01959 -0.10314 -0.21395 135 3S 0.80182 0.05240 0.10502 1.03734 -0.51871 136 4PX -0.00537 0.00777 -0.00234 -0.01555 0.01229 137 4PY -0.00368 -0.00561 -0.00614 0.00221 -0.00347 138 4PZ -0.00121 -0.00611 0.01071 -0.00754 0.00492 139 5PX 0.27835 -0.09820 0.00656 0.03258 -0.48012 140 5PY 0.15236 0.12552 0.12458 0.10765 0.22141 141 5PZ 0.02192 0.08350 -0.12758 0.03973 -0.17746 142 6PX -0.17627 0.45582 0.07372 0.09378 -0.13432 143 6PY 0.02672 -0.24001 -0.22824 0.42734 0.09826 144 6PZ 0.08045 -0.17842 0.49365 0.08167 -0.05929 145 7D 0 0.04389 -0.02162 0.01142 0.13900 -0.07296 146 7D+1 -0.19213 0.06726 0.01079 -0.11186 0.10569 147 7D-1 0.17452 -0.11151 0.13283 -0.05396 -0.06253 148 7D+2 0.06835 0.04362 0.08275 0.05460 0.11289 149 7D-2 0.06712 0.04034 -0.08099 0.01242 -0.14529 150 8D 0 -0.08280 0.03215 -0.01673 -0.26136 0.14432 151 8D+1 0.35605 -0.11844 -0.01374 0.19312 -0.21530 152 8D-1 -0.31709 0.19754 -0.23267 0.09304 0.12179 153 8D+2 -0.14066 -0.07359 -0.14774 -0.12546 -0.23257 154 8D-2 -0.11821 -0.06953 0.14198 -0.04354 0.28136 155 8 Cu 1S -0.07565 -0.00050 0.00729 0.02101 0.06184 156 2S -0.08616 0.00026 -0.00121 -0.03157 0.03541 157 3S 2.13869 0.07817 -0.81495 -2.67586 -1.96977 158 4PX -0.00944 0.00263 0.00345 0.01831 0.02113 159 4PY 0.01275 0.00197 -0.00378 0.00831 -0.00393 160 4PZ 0.00053 0.00520 -0.00005 -0.01401 -0.01078 161 5PX 0.53611 0.12193 -0.11841 -0.56118 -0.49371 162 5PY -0.13907 0.10464 -0.26492 0.03982 0.27587 163 5PZ -0.21585 0.17749 0.20300 0.31056 0.17640 164 6PX 0.46186 -0.36887 -0.31053 -0.00271 -0.17159 165 6PY 0.25387 -0.34148 0.87343 -0.44732 -0.02698 166 6PZ -0.31101 -0.64570 -0.26989 0.16082 0.11017 167 7D 0 0.07499 -0.15805 -0.02824 -0.07439 -0.03855 168 7D+1 0.11571 0.10432 0.06943 -0.03438 -0.07552 169 7D-1 0.06772 -0.05757 0.14120 0.02067 -0.01326 170 7D+2 -0.01221 0.09139 0.08144 0.01480 0.03666 171 7D-2 0.04877 0.07581 -0.14847 -0.12361 -0.03294 172 8D 0 -0.13371 0.26728 0.05715 0.16485 0.08808 173 8D+1 -0.20027 -0.16532 -0.09970 0.06973 0.11893 174 8D-1 -0.11587 0.07781 -0.22569 -0.02922 0.01291 175 8D+2 0.02439 -0.14063 -0.13329 -0.00790 -0.04932 176 8D-2 -0.09107 -0.13441 0.25042 0.26506 0.10291 177 9 C 1S -0.00259 -0.00023 0.00200 -0.00180 -0.00480 178 2S 0.05783 0.01549 -0.05388 -0.58220 0.68285 179 3S -0.08190 -0.04260 0.13437 1.95102 -1.04947 180 4PX -0.03442 0.02122 0.03287 -0.18459 0.16140 181 4PY -0.02364 0.01043 0.02545 0.34901 -0.30803 182 4PZ 0.02524 0.03964 -0.02464 -0.03516 0.03262 183 5PX -0.24930 0.10267 0.21530 -0.13467 -0.13522 184 5PY -0.12017 0.06832 0.12087 0.30437 0.18990 185 5PZ 0.16304 0.20320 -0.14492 -0.05222 0.00182 186 10 O 1S 0.00062 -0.00001 -0.00060 -0.00127 -0.00047 187 2S 0.00079 0.00124 0.00187 -0.07311 0.11593 188 3S -0.00327 0.00062 -0.00516 0.07368 -0.10570 189 4PX -0.02525 0.04446 0.08581 -0.07688 0.03671 190 4PY -0.02418 0.02922 0.05376 0.18347 -0.11986 191 4PZ 0.02104 0.08953 -0.06035 -0.03158 0.02894 192 5PX 0.12784 -0.10730 -0.22490 -0.00051 0.12696 193 5PY 0.05561 -0.07812 -0.11179 -0.04891 -0.16109 194 5PZ -0.08191 -0.21987 0.14728 0.02223 -0.00941 166 167 168 169 170 V V V V V EIGENVALUES -- 0.99734 1.05829 1.05855 1.06013 1.06017 1 1 Cu 1S -0.03043 0.02692 -0.00839 0.00703 -0.06217 2 2S -0.13796 0.07252 -0.01879 0.01219 -0.11982 3 3S -1.46234 -0.04703 0.08098 -0.14075 1.05321 4 4PX 0.00658 0.00977 0.00425 0.00699 0.01227 5 4PY -0.00513 -0.00780 0.00382 0.00133 0.01681 6 4PZ 0.00138 -0.00025 -0.00965 -0.02208 0.00530 7 5PX 0.01840 -0.26101 -0.06371 0.01464 -0.20116 8 5PY 0.80806 0.18439 -0.07079 0.00614 -0.18920 9 5PZ 0.11827 -0.04852 0.19566 0.08531 -0.12338 10 6PX 0.36280 0.01736 -0.04984 0.05439 -0.19065 11 6PY 0.00649 0.00056 -0.02163 0.02757 -0.14465 12 6PZ 0.13661 0.01302 0.06501 -0.04501 -0.12103 13 7D 0 -0.08480 -0.10087 0.07489 0.11893 0.08353 14 7D+1 -0.00203 0.10091 0.05623 0.15727 -0.07025 15 7D-1 -0.02109 -0.00121 -0.07389 -0.08468 -0.09698 16 7D+2 -0.10395 -0.05424 -0.04188 -0.09458 0.01518 17 7D-2 -0.12354 -0.05520 0.01306 0.03619 -0.12980 18 8D 0 0.21172 0.19410 -0.13910 -0.22264 -0.17030 19 8D+1 -0.01533 -0.18930 -0.10191 -0.30948 0.14680 20 8D-1 0.01843 0.00133 0.13868 0.19296 0.19889 21 8D+2 0.25432 0.11060 0.07547 0.18806 -0.02725 22 8D-2 0.23469 0.10164 -0.02336 -0.08459 0.25774 23 2 Cu 1S 0.09574 -0.00621 0.01837 0.00594 -0.00390 24 2S 0.18545 -0.01957 0.04663 -0.03662 0.01164 25 3S -0.05637 0.06054 -0.14680 0.09743 -0.02838 26 4PX -0.00433 -0.00709 -0.00111 0.01056 0.00003 27 4PY 0.00807 -0.00201 -0.01097 -0.00649 0.00651 28 4PZ -0.00069 -0.01368 -0.00112 0.00175 0.00690 29 5PX 0.12550 0.12873 0.00556 -0.02687 -0.04516 30 5PY 0.14615 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-0.00250 0.00371 0.00304 0.01493 0.01398 51 5PX -0.34094 0.22422 -0.01944 -0.09197 0.03234 52 5PY 0.56107 -0.09706 -0.26799 0.00904 0.06323 53 5PZ -0.49994 -0.10590 -0.09854 -0.22836 -0.18582 54 6PX 0.08910 0.05644 -0.05656 0.01575 -0.05554 55 6PY -0.19287 0.03756 -0.02176 0.01075 -0.02543 56 6PZ -0.33583 -0.01039 -0.00231 -0.21875 -0.16151 57 7D 0 -0.09461 -0.00228 -0.01135 0.13304 0.12709 58 7D+1 0.02038 -0.03662 0.01439 0.12482 -0.06321 59 7D-1 -0.04449 -0.01290 -0.00073 -0.00901 -0.06443 60 7D+2 -0.08108 0.11359 0.01685 -0.11386 0.12060 61 7D-2 -0.12616 0.03909 0.13118 0.04803 -0.12485 62 8D 0 0.16200 0.00358 0.01941 -0.27238 -0.25382 63 8D+1 -0.07002 0.06978 -0.02273 -0.23541 0.10797 64 8D-1 0.12724 0.01908 -0.00432 0.02436 0.11631 65 8D+2 0.18431 -0.20956 -0.03633 0.23779 -0.25023 66 8D-2 0.29105 -0.07922 -0.24598 -0.09731 0.25656 67 4 Cu 1S 0.03883 0.00002 -0.00062 0.00052 0.00011 68 2S 0.13035 0.00001 -0.00063 0.00047 0.00004 69 3S 1.42253 0.00172 -0.01039 0.00939 0.00214 70 4PX -0.00285 0.00894 -0.00653 -0.00622 0.00877 71 4PY 0.00517 0.00565 -0.00281 -0.00216 0.00532 72 4PZ -0.00048 0.00799 0.01177 0.00871 0.00545 73 5PX 0.18367 -0.17490 0.12804 0.09312 -0.13232 74 5PY -0.34068 -0.10954 0.05302 0.03326 -0.07910 75 5PZ 0.03267 -0.15225 -0.22306 -0.12479 -0.07766 76 6PX 0.02682 0.00992 -0.00701 -0.02317 0.03591 77 6PY -0.05469 0.00605 0.00047 -0.01051 0.02142 78 6PZ 0.00817 0.01279 0.01656 0.03935 0.02622 79 7D 0 -0.03557 0.09832 0.09823 0.13150 0.13974 80 7D+1 0.00680 -0.00688 0.13230 0.17854 -0.09251 81 7D-1 -0.00795 -0.10333 -0.08033 -0.01784 -0.11464 82 7D+2 -0.03548 0.08822 -0.09756 -0.11029 0.08173 83 7D-2 -0.05417 -0.10670 0.01920 0.00803 -0.13662 84 8D 0 0.04948 -0.20967 -0.20929 -0.28036 -0.29884 85 8D+1 -0.01065 0.01998 -0.27839 -0.37930 0.20187 86 8D-1 0.01036 0.21446 0.16032 0.03013 0.24156 87 8D+2 0.05002 -0.17894 0.20290 0.23163 -0.16618 88 8D-2 0.07649 0.22316 -0.03643 -0.01234 0.28772 89 5 Cu 1S 0.08506 -0.01364 -0.01666 -0.00304 -0.00347 90 2S 0.16429 -0.03196 -0.03849 0.03652 0.02567 91 3S 0.07185 0.10678 0.13485 -0.11310 -0.07130 92 4PX -0.00411 -0.01444 0.00551 -0.00818 0.00175 93 4PY 0.00712 -0.00007 0.01278 0.00484 0.00807 94 4PZ -0.00046 0.00322 0.00154 -0.00480 -0.00438 95 5PX -0.02796 0.24174 -0.07436 0.07612 -0.04072 96 5PY 0.09337 -0.02397 -0.23110 -0.02845 -0.07571 97 5PZ 0.17754 -0.06214 -0.03942 -0.03697 -0.02126 98 6PX -0.12025 0.03390 0.00426 -0.03953 0.06560 99 6PY 0.19376 -0.02340 -0.05141 -0.02029 0.03567 100 6PZ -0.07981 -0.02087 -0.02305 0.09761 0.06213 101 7D 0 0.18363 -0.07451 -0.03463 0.06272 0.06795 102 7D+1 0.02619 0.18691 -0.09567 0.11080 -0.03755 103 7D-1 0.03888 0.03004 -0.11354 -0.03192 -0.07768 104 7D+2 -0.06813 -0.15778 -0.01180 -0.07359 0.03283 105 7D-2 -0.09193 -0.02729 -0.20062 -0.01556 -0.09056 106 8D 0 -0.41334 0.15224 0.06953 -0.11161 -0.12821 107 8D+1 -0.05192 -0.38541 0.19957 -0.22329 0.09090 108 8D-1 -0.09261 -0.06530 0.22686 0.04969 0.15141 109 8D+2 0.13527 0.34732 0.02027 0.16082 -0.07038 110 8D-2 0.18046 0.05486 0.43373 0.03176 0.19451 111 6 Cu 1S 0.09849 -0.00057 0.00136 -0.00107 0.00047 112 2S 0.47529 -0.00168 0.00193 -0.00170 0.00199 113 3S 1.76193 0.00667 -0.02960 0.02862 -0.00092 114 4PX 0.02039 0.01114 -0.00845 0.00801 -0.01104 115 4PY -0.03675 0.00675 -0.00333 0.00254 -0.00695 116 4PZ 0.00271 0.00762 0.01122 -0.01458 -0.00943 117 5PX -1.68820 -0.21063 0.15524 0.01368 -0.03024 118 5PY 3.21083 -0.13457 0.06408 0.01559 -0.00542 119 5PZ -0.34280 -0.17279 -0.25117 0.00612 0.00654 120 6PX 0.15524 -0.16451 0.12729 0.04515 -0.07164 121 6PY -0.28121 -0.10050 0.04560 0.02372 -0.04284 122 6PZ 0.02671 -0.13305 -0.20057 -0.05713 -0.03568 123 7D 0 -0.02646 -0.12944 -0.10950 0.12161 0.11947 124 7D+1 0.00758 0.10904 -0.14949 0.13496 -0.06220 125 7D-1 -0.00713 0.07884 -0.04354 -0.00722 -0.08077 126 7D+2 -0.02945 -0.01556 0.06964 -0.07678 0.03759 127 7D-2 -0.04086 0.09526 0.01475 -0.01076 -0.09665 128 8D 0 0.12354 0.26295 0.22269 -0.26333 -0.26038 129 8D+1 -0.02701 -0.22186 0.30727 -0.29008 0.14607 130 8D-1 0.03467 -0.16385 0.08549 -0.00144 0.16926 131 8D+2 0.13083 0.03479 -0.14252 0.15981 -0.06667 132 8D-2 0.18589 -0.19564 -0.02685 0.03088 0.20376 133 7 Cu 1S 0.08736 0.02054 -0.00258 -0.00122 0.00659 134 2S 0.16904 0.05323 -0.01064 0.00413 -0.03899 135 3S 0.04276 -0.17075 0.03657 -0.01680 0.10725 136 4PX -0.00425 0.00874 0.00497 -0.00405 0.00086 137 4PY 0.00723 -0.00580 0.00257 0.00084 -0.01287 138 4PZ -0.00047 0.00074 -0.01483 0.00803 0.00093 139 5PX -0.18767 -0.16729 -0.08122 0.06453 -0.08130 140 5PY -0.01897 0.13221 -0.05637 -0.00015 0.06018 141 5PZ -0.09197 -0.01654 0.23616 -0.09777 -0.06156 142 6PX -0.06475 -0.06679 0.00373 -0.04273 0.07607 143 6PY 0.22794 0.02771 -0.00674 -0.02220 0.06130 144 6PZ 0.01545 -0.01480 0.03997 0.06865 0.05256 145 7D 0 -0.12274 0.09705 -0.18060 0.08530 0.12222 146 7D+1 0.15917 -0.04137 -0.16978 0.11973 -0.02937 147 7D-1 0.06654 0.00831 0.01315 -0.01994 -0.06604 148 7D+2 0.02708 0.14213 0.07801 -0.08327 0.08168 149 7D-2 0.06266 0.13068 0.00421 -0.01003 -0.04266 150 8D 0 0.25412 -0.21229 0.37912 -0.18328 -0.25216 151 8D+1 -0.34585 0.09812 0.35762 -0.25670 0.05815 152 8D-1 -0.14708 -0.01917 -0.04573 0.04898 0.12433 153 8D+2 -0.07735 -0.29281 -0.16784 0.17610 -0.15603 154 8D-2 -0.15471 -0.27558 -0.00296 0.02369 0.06131 155 8 Cu 1S -0.03166 -0.01296 0.02368 -0.05878 0.02254 156 2S -0.13978 -0.03224 0.06539 -0.11434 0.04217 157 3S -1.38911 0.07772 -0.02395 0.98419 -0.40884 158 4PX 0.00049 -0.00657 -0.00091 -0.02114 -0.00328 159 4PY -0.00753 0.00076 -0.01288 -0.00151 -0.00678 160 4PZ 0.00261 -0.00872 -0.00088 0.00272 -0.02198 161 5PX -0.62591 0.12105 0.00951 0.24069 -0.06233 162 5PY 0.44291 -0.03938 0.31710 0.03744 -0.01125 163 5PZ 0.18014 0.18917 -0.03802 -0.13523 0.12804 164 6PX -0.16082 0.05135 0.00439 0.18056 -0.11088 165 6PY -0.24716 0.03415 -0.00450 0.05502 -0.04803 166 6PZ 0.18678 0.04734 0.02508 -0.16503 0.00685 167 7D 0 -0.08554 0.08765 -0.05542 0.08241 0.12676 168 7D+1 0.02047 0.05875 -0.05478 0.15690 -0.02719 169 7D-1 -0.00486 -0.04617 -0.10063 -0.02705 -0.13666 170 7D+2 -0.07372 0.04785 -0.02842 -0.07887 0.10422 171 7D-2 -0.14077 -0.02002 -0.09913 -0.04381 -0.09306 172 8D 0 0.20284 -0.16319 0.10931 -0.16069 -0.23501 173 8D+1 -0.00005 -0.11250 0.10501 -0.32531 0.04191 174 8D-1 0.00846 0.08419 0.18747 0.05394 0.28532 175 8D+2 0.12539 -0.08654 0.04881 0.15063 -0.22176 176 8D-2 0.32336 0.03258 0.19311 0.08718 0.18064 177 9 C 1S 0.00270 -0.00005 -0.00019 0.00005 0.00016 178 2S -0.85653 0.00294 -0.00267 0.00036 -0.00450 179 3S 2.61090 -0.00630 0.01135 0.00182 0.00910 180 4PX -0.04688 -0.02281 0.01193 -0.01047 0.01953 181 4PY 0.08779 -0.01417 0.01038 -0.00631 0.01084 182 4PZ -0.00856 -0.01912 -0.02365 0.02561 0.01815 183 5PX -0.40340 0.06464 -0.04485 -0.01021 0.01179 184 5PY 0.81302 0.03821 -0.01550 -0.00304 0.01002 185 5PZ -0.11136 0.05482 0.07416 0.00511 0.00193 186 10 O 1S -0.00053 -0.00005 0.00017 0.00006 -0.00004 187 2S -0.07282 0.00085 -0.00342 0.00063 0.00027 188 3S 0.05663 -0.00061 0.00481 -0.00278 -0.00064 189 4PX -0.03298 0.00855 -0.00539 0.00042 -0.00068 190 4PY 0.08334 0.00465 0.00135 -0.00124 -0.00016 191 4PZ -0.01749 0.00839 0.00826 -0.00145 -0.00142 192 5PX 0.02666 -0.02002 0.01142 0.00797 -0.00930 193 5PY -0.08441 -0.01211 0.00327 0.00076 -0.00600 194 5PZ 0.02585 -0.01951 -0.02248 -0.00817 -0.00519 171 172 173 174 175 V V V V V EIGENVALUES -- 1.08670 1.17078 1.17960 1.17974 1.23148 1 1 Cu 1S -0.00592 0.01659 -0.02283 0.01267 0.03598 2 2S -0.04749 0.07970 -0.17437 0.08977 0.09024 3 3S -0.61301 0.37699 -1.29157 0.64581 -0.00563 4 4PX -0.01860 0.01426 0.00112 0.00748 -0.00661 5 4PY 0.00574 -0.00913 -0.01070 0.00804 0.01360 6 4PZ -0.00753 0.00514 -0.00943 -0.01256 0.00902 7 5PX 0.17768 0.70343 1.19248 0.09253 -0.02013 8 5PY 0.18133 -1.04953 0.34672 0.03229 -0.18593 9 5PZ 0.11063 0.17295 -0.11605 -1.44113 -0.05199 10 6PX 0.14722 0.54814 0.65879 0.08374 -0.08829 11 6PY 0.00611 -0.79829 0.23448 0.02198 0.11166 12 6PZ 0.07202 0.13433 -0.10066 -0.85636 0.10021 13 7D 0 0.07995 -0.03374 -0.04901 -0.07113 0.06059 14 7D+1 -0.03873 0.11035 0.04524 -0.04871 -0.06056 15 7D-1 0.02785 -0.02192 -0.07565 -0.18507 -0.03410 16 7D+2 0.03506 0.15215 0.06417 -0.03881 0.14763 17 7D-2 0.11957 -0.03691 0.06973 0.07741 0.03695 18 8D 0 -0.15273 0.12975 0.14365 0.16829 -0.15935 19 8D+1 0.08720 -0.32462 -0.16711 0.11537 0.15864 20 8D-1 -0.06130 0.06579 0.20647 0.55786 0.07738 21 8D+2 -0.04141 -0.40648 -0.17007 0.13112 -0.36868 22 8D-2 -0.23724 0.14182 -0.22875 -0.20860 -0.09497 23 2 Cu 1S 0.00986 0.09509 0.15750 0.10752 -0.01280 24 2S 0.02235 0.13527 0.16632 0.11362 -0.00702 25 3S -0.08253 -1.73606 -3.67993 -2.51311 0.14366 26 4PX -0.00533 -0.01474 -0.03433 -0.01921 0.00327 27 4PY -0.01000 0.00518 -0.01183 -0.00529 -0.01945 28 4PZ 0.00702 0.00649 0.01976 0.02070 0.00581 29 5PX 0.10688 0.59055 1.32983 0.74816 -0.06658 30 5PY 0.18631 -0.19628 0.11658 -0.03388 0.13544 31 5PZ -0.13558 -0.25985 -0.62903 -0.70301 -0.01422 32 6PX -0.05520 0.00506 0.25234 0.34030 -0.06609 33 6PY 0.02176 0.44453 -0.19585 -0.01611 0.01941 34 6PZ 0.02448 -0.18403 -0.26839 0.10453 0.02783 35 7D 0 0.07961 -0.03402 -0.06397 0.03484 -0.00549 36 7D+1 -0.08103 -0.06824 -0.17295 -0.16269 -0.03341 37 7D-1 -0.03559 0.03687 -0.03261 -0.01256 -0.07093 38 7D+2 0.09006 0.08130 0.15983 0.07137 -0.03646 39 7D-2 0.18493 -0.06525 0.04352 -0.00509 0.05388 40 8D 0 -0.18072 0.07314 0.16443 -0.08107 0.00888 41 8D+1 0.17513 0.16957 0.43915 0.42724 0.06906 42 8D-1 0.07450 -0.10962 0.08744 0.01061 0.15983 43 8D+2 -0.20168 -0.22609 -0.42378 -0.17604 0.08541 44 8D-2 -0.41202 0.15692 -0.09479 0.01399 -0.12560 45 3 Cu 1S -0.00671 0.01715 0.00287 -0.02484 0.03263 46 2S -0.04883 0.08139 0.01835 -0.19246 0.08172 47 3S -0.59967 0.38077 0.13220 -1.44046 -0.00603 48 4PX -0.00631 0.00659 0.01480 0.00631 -0.01467 49 4PY 0.01476 -0.01432 0.00869 -0.00714 0.00673 50 4PZ 0.01336 -0.00783 -0.00258 0.00959 -0.00468 51 5PX -0.04154 0.59122 1.30013 0.17664 0.08166 52 5PY 0.02259 -1.14053 0.70371 -0.32595 -0.10109 53 5PZ -0.26738 -0.02918 -0.03374 -1.13633 0.12260 54 6PX 0.02746 0.45078 0.78885 0.08504 -0.16007 55 6PY -0.08205 -0.86855 0.43503 -0.13477 0.05117 56 6PZ -0.13833 -0.03469 -0.02751 -0.63701 -0.02310 57 7D 0 0.05735 0.06632 0.02152 0.07835 0.00759 58 7D+1 0.00484 -0.07014 -0.15049 -0.03217 -0.10342 59 7D-1 -0.01991 0.16517 -0.09878 0.05928 0.06084 60 7D+2 0.08443 -0.03874 -0.13567 -0.01400 0.07950 61 7D-2 0.11861 -0.03081 0.07498 0.00919 0.08225 62 8D 0 -0.10557 -0.17008 -0.05262 -0.26900 -0.01727 63 8D+1 -0.02224 0.19378 0.39970 0.07631 0.25376 64 8D-1 0.06502 -0.46302 0.26996 -0.16194 -0.15016 65 8D+2 -0.16612 0.13965 0.42509 0.04633 -0.21017 66 8D-2 -0.22780 0.13279 -0.24318 -0.02154 -0.20887 67 4 Cu 1S 0.01904 -0.27956 -0.00209 -0.00195 0.00433 68 2S 0.01635 -0.38600 -0.00340 -0.00434 0.00921 69 3S 0.95139 5.36696 0.01361 -0.00136 -0.03762 70 4PX -0.00806 -0.02477 -0.00425 -0.00012 0.01294 71 4PY 0.01516 0.04605 -0.00211 0.00022 0.00594 72 4PZ -0.00159 -0.00451 0.00011 0.00463 -0.00941 73 5PX 0.14434 0.90197 0.21826 0.00466 -0.09931 74 5PY -0.26264 -1.68178 0.11088 -0.01722 -0.04387 75 5PZ 0.02453 0.16080 -0.00197 -0.24753 0.07035 76 6PX 0.04693 0.21015 -0.30373 -0.00881 -0.01294 77 6PY -0.08883 -0.38216 -0.16826 0.02402 0.00257 78 6PZ 0.00749 0.03547 0.00599 0.34571 0.00756 79 7D 0 0.06281 0.16458 0.00231 0.00470 0.00800 80 7D+1 -0.00847 -0.02309 -0.01038 0.03267 0.02921 81 7D-1 0.01783 0.04334 -0.00629 -0.06392 0.07672 82 7D+2 0.06088 0.16027 -0.05882 0.00593 0.05513 83 7D-2 0.09235 0.24137 0.03933 0.00710 -0.05323 84 8D 0 -0.12453 -0.41765 -0.01201 0.01128 -0.01660 85 8D+1 0.01690 0.05818 0.05151 -0.08078 -0.06131 86 8D-1 -0.03528 -0.10980 0.02859 0.17330 -0.17523 87 8D+2 -0.12038 -0.40712 0.15426 -0.02385 -0.13042 88 8D-2 -0.18342 -0.61258 -0.09849 -0.02954 0.12337 89 5 Cu 1S 0.00439 0.09527 0.01570 -0.18979 0.00729 90 2S 0.00680 0.13403 0.01720 -0.19884 0.00678 91 3S -0.05253 -1.77519 -0.35568 4.42698 -0.05298 92 4PX 0.00302 -0.00565 -0.00653 0.00400 -0.01314 93 4PY -0.00768 0.00801 -0.00349 0.00105 0.00509 94 4PZ -0.01053 -0.01414 -0.00330 0.04959 0.00451 95 5PX -0.05100 0.22786 0.26621 -0.31700 0.12713 96 5PY 0.13094 -0.32311 0.10177 0.32336 -0.03252 97 5PZ 0.21040 0.56684 0.10864 -1.71672 -0.02206 98 6PX -0.02189 -0.17889 -0.23776 -0.18261 -0.07020 99 6PY 0.01874 0.38444 -0.15798 0.23111 -0.05554 100 6PZ -0.05353 0.22912 0.05660 -0.34599 0.04079 101 7D 0 0.17061 0.05829 0.00728 -0.27772 -0.03321 102 7D+1 -0.02732 0.06593 0.07873 -0.07762 0.04328 103 7D-1 0.07667 -0.09988 0.03424 0.06506 -0.02775 104 7D+2 0.06907 -0.00793 0.01626 0.01024 0.04954 105 7D-2 0.11017 -0.03145 -0.00486 0.02675 -0.01723 106 8D 0 -0.37737 -0.15316 -0.01857 0.70946 0.07571 107 8D+1 0.06024 -0.17198 -0.20011 0.20792 -0.10751 108 8D-1 -0.16782 0.26581 -0.08777 -0.18489 0.06089 109 8D+2 -0.15776 0.00425 -0.06466 -0.02876 -0.12177 110 8D-2 -0.25031 0.05812 0.02855 -0.07132 0.04780 111 6 Cu 1S 0.04627 -0.02045 -0.00530 -0.00539 0.00175 112 2S 0.25570 -0.18921 -0.01466 -0.01471 0.00211 113 3S 0.52854 -1.23704 0.00281 0.01245 -0.00923 114 4PX 0.00832 -0.01379 0.02486 0.00035 0.01447 115 4PY -0.01477 0.02510 0.01445 -0.00121 0.00483 116 4PZ 0.00107 -0.00212 -0.00058 -0.02870 -0.00977 117 5PX -0.76216 0.37354 0.86207 0.04407 -0.22804 118 5PY 1.43687 -0.69879 0.40849 -0.11610 -0.10548 119 5PZ -0.14637 0.06252 -0.00472 -0.93816 0.16459 120 6PX 0.05421 0.38050 0.36842 0.00936 0.28720 121 6PY -0.06761 -0.72373 0.21233 -0.01964 0.13186 122 6PZ -0.00895 0.07298 -0.01183 -0.42424 -0.20855 123 7D 0 0.09740 -0.02547 -0.02388 0.05958 0.07383 124 7D+1 -0.01640 0.00277 0.10382 -0.06417 0.19315 125 7D-1 0.02403 -0.00740 0.05660 0.17530 -0.06975 126 7D+2 0.09779 -0.02617 0.14987 -0.04082 -0.21470 127 7D-2 0.15068 -0.03715 -0.08511 -0.05494 0.13507 128 8D 0 -0.16606 0.09245 0.07587 -0.20202 -0.19646 129 8D+1 0.02728 -0.01108 -0.32988 0.17906 -0.51192 130 8D-1 -0.03773 0.02705 -0.17892 -0.51296 0.17030 131 8D+2 -0.16502 0.09436 -0.43349 0.12729 0.55385 132 8D-2 -0.26072 0.13495 0.23927 0.17134 -0.34797 133 7 Cu 1S 0.00531 0.09552 -0.17087 0.08331 0.00829 134 2S 0.01045 0.13355 -0.17858 0.08790 0.00796 135 3S -0.05609 -1.79034 3.99418 -1.93795 -0.06126 136 4PX 0.01232 0.00539 -0.03389 0.01331 -0.01288 137 4PY -0.00106 0.01590 -0.02516 0.01089 0.00625 138 4PZ 0.00523 0.00478 -0.01563 0.01485 0.00553 139 5PX -0.23147 -0.21711 0.99250 -0.35281 0.09748 140 5PY 0.00441 -0.63536 1.16777 -0.52334 -0.05814 141 5PZ -0.09818 -0.18768 0.48437 -0.50680 -0.07052 142 6PX 0.01943 -0.39778 0.03849 -0.14888 -0.05077 143 6PY 0.05248 0.22970 0.37150 -0.22959 -0.04745 144 6PZ 0.02406 -0.14613 0.21047 0.18678 0.06783 145 7D 0 0.05042 -0.04727 0.11043 0.00426 0.02297 146 7D+1 0.05477 0.00793 -0.10371 0.08804 -0.04140 147 7D-1 0.04220 0.05675 -0.09870 0.10014 0.05056 148 7D+2 0.14538 -0.09552 0.01356 -0.02375 -0.03968 149 7D-2 0.15921 0.06536 -0.20175 0.06210 -0.01896 150 8D 0 -0.11754 0.10373 -0.28426 -0.00329 -0.05279 151 8D+1 -0.11656 -0.00722 0.26678 -0.21126 0.09364 152 8D-1 -0.09358 -0.14865 0.24772 -0.27731 -0.12906 153 8D+2 -0.32245 0.24459 -0.05452 0.06016 0.09159 154 8D-2 -0.35603 -0.18729 0.52278 -0.15417 0.04808 155 8 Cu 1S -0.00671 0.01731 0.02365 0.01693 -0.07491 156 2S -0.04967 0.08170 0.16695 0.11643 -0.18821 157 3S -0.59431 0.38366 1.19413 0.81685 0.03461 158 4PX 0.00505 0.00013 -0.00504 -0.01345 0.02146 159 4PY 0.01715 -0.01652 0.00805 -0.00135 -0.02173 160 4PZ -0.00978 0.00655 0.01158 -0.00895 -0.00402 161 5PX -0.23289 0.49937 1.01499 -0.15332 -0.33259 162 5PY -0.02625 -1.16887 0.78511 -0.05729 0.19087 163 5PZ 0.14775 0.18934 0.11261 -1.38843 0.11850 164 6PX -0.07006 0.36718 0.59646 -0.11546 0.16230 165 6PY -0.10683 -0.88573 0.42885 -0.07250 -0.19418 166 6PZ 0.08777 0.14822 0.10768 -0.82359 -0.02199 167 7D 0 0.06894 -0.00506 0.06099 -0.09783 -0.17399 168 7D+1 -0.00748 -0.04507 -0.03110 0.13584 -0.11869 169 7D-1 0.05342 -0.13388 0.10216 -0.05247 0.01401 170 7D+2 0.09684 -0.08698 -0.07172 0.10646 0.02421 171 7D-2 0.07674 0.10574 -0.06701 -0.01414 -0.26670 172 8D 0 -0.12828 0.04532 -0.15976 0.24599 0.44440 173 8D+1 0.01546 0.13331 0.05956 -0.41530 0.30363 174 8D-1 -0.12174 0.39259 -0.31785 0.17309 -0.02100 175 8D+2 -0.20181 0.27156 0.23406 -0.30090 -0.04856 176 8D-2 -0.12668 -0.26084 0.18078 0.06632 0.66977 177 9 C 1S 0.01775 -0.00175 0.00095 0.00074 -0.00100 178 2S -0.68783 -0.13245 0.01250 0.01191 0.01223 179 3S 1.59356 0.03083 -0.02019 -0.01988 -0.02700 180 4PX 0.11742 -0.03868 0.00467 0.00398 -0.06826 181 4PY -0.23641 0.07780 -0.00662 -0.00625 -0.02336 182 4PZ 0.02993 -0.00996 0.00014 0.00065 0.04699 183 5PX -0.26645 -0.08261 0.29878 0.01786 -0.07385 184 5PY 0.51454 0.15019 0.14038 -0.03687 -0.04637 185 5PZ -0.05980 -0.01331 -0.00544 -0.32547 0.05968 186 10 O 1S 0.00166 -0.00531 -0.00094 -0.00072 0.00102 187 2S -0.00628 0.00294 0.01589 0.01273 -0.01275 188 3S -0.13804 0.10582 -0.02163 -0.01750 0.01519 189 4PX 0.00498 -0.00330 0.08674 0.00536 -0.01526 190 4PY -0.00953 0.01213 0.04527 -0.00733 -0.00980 191 4PZ 0.00063 -0.00365 -0.00378 -0.09473 0.01246 192 5PX 0.06582 -0.04557 -0.24986 -0.01100 0.07906 193 5PY -0.12990 0.08617 -0.13975 0.01456 0.04234 194 5PZ 0.01619 -0.00766 0.01075 0.27912 -0.06083 176 177 178 179 180 V V V V V EIGENVALUES -- 1.23322 1.28211 1.31034 1.31070 1.31675 1 1 Cu 1S -0.06205 -0.00055 -0.02827 -0.03793 0.00823 2 2S -0.15620 -0.00176 -0.08833 -0.12057 0.04991 3 3S 0.02366 -0.00795 -0.53208 -0.76813 1.35531 4 4PX 0.00240 0.00447 -0.03620 -0.01924 -0.00502 5 4PY -0.02615 0.00107 -0.00133 0.00969 0.04281 6 4PZ 0.00320 -0.00989 0.02440 -0.03660 0.00994 7 5PX 0.04111 0.01666 0.77970 0.49534 -0.09039 8 5PY 0.33127 0.01525 0.13682 -0.03097 -1.15162 9 5PZ 0.06583 -0.03853 -0.41030 0.78025 -0.47998 10 6PX 0.03751 -0.01306 -0.49605 -0.14812 -0.40964 11 6PY -0.22408 -0.01105 0.09285 0.33795 0.48229 12 6PZ 0.05468 0.04330 0.51087 -0.51942 -0.04718 13 7D 0 -0.19441 0.17609 -0.01667 -0.07299 -0.05471 14 7D+1 0.01683 0.18795 0.13576 0.04593 -0.01388 15 7D-1 0.05788 -0.03541 -0.10134 0.13419 -0.14894 16 7D+2 -0.20220 -0.11061 -0.02216 0.08701 0.08251 17 7D-2 -0.04255 -0.02403 0.09179 0.02191 -0.26203 18 8D 0 0.49735 -0.47654 0.02878 0.24262 0.16698 19 8D+1 -0.05253 -0.51371 -0.41776 -0.11135 0.04551 20 8D-1 -0.14866 0.11193 0.29373 -0.38647 0.42663 21 8D+2 0.50249 0.30399 0.09129 -0.24409 -0.21587 22 8D-2 0.11792 0.05866 -0.24734 -0.05275 0.75258 23 2 Cu 1S 0.00064 0.00017 -0.00430 0.00584 -0.00158 24 2S 0.00185 0.00023 -0.00294 -0.00068 -0.00083 25 3S 0.00506 -0.00168 -0.00285 0.00633 0.01895 26 4PX 0.00532 0.00948 0.00449 0.00125 -0.00892 27 4PY 0.00342 0.00669 0.00499 -0.00272 -0.00707 28 4PZ 0.00895 0.01638 0.00643 0.00528 -0.01641 29 5PX -0.05614 -0.15641 -0.21569 -0.33777 -0.07220 30 5PY -0.03500 -0.10731 -0.58248 0.70650 -0.02748 31 5PZ -0.08961 -0.26973 -0.43497 -0.44613 -0.10227 32 6PX 0.04728 0.07708 0.19587 0.23273 0.04716 33 6PY 0.03441 0.05149 0.43729 -0.49586 0.02083 34 6PZ 0.08412 0.13220 0.35901 0.35344 0.08375 35 7D 0 0.01886 0.07958 0.11614 0.06035 -0.04560 36 7D+1 -0.03457 -0.08894 -0.08164 -0.08002 0.02443 37 7D-1 0.03391 0.07011 0.12174 -0.11913 -0.00815 38 7D+2 -0.03687 -0.08862 -0.04742 -0.13741 0.02108 39 7D-2 0.00155 -0.01674 -0.10098 0.11407 0.02502 40 8D 0 -0.04851 -0.21576 -0.33794 -0.18707 0.08793 41 8D+1 0.08750 0.23489 0.24141 0.23164 -0.04719 42 8D-1 -0.08609 -0.18107 -0.35770 0.35143 0.01946 43 8D+2 0.09338 0.23310 0.13986 0.40254 -0.04155 44 8D-2 -0.00359 0.04780 0.30371 -0.34992 -0.05212 45 3 Cu 1S 0.06244 0.00039 0.04663 -0.00372 -0.00823 46 2S 0.15654 0.00112 0.14916 -0.01292 -0.04583 47 3S -0.03009 0.00075 0.96069 -0.10509 -1.17526 48 4PX -0.00753 -0.00960 0.01443 0.03827 0.02354 49 4PY 0.02311 -0.00472 -0.02259 0.02380 -0.02456 50 4PZ -0.01119 0.00097 -0.03016 -0.00117 0.01963 51 5PX 0.13000 -0.03651 -0.23279 -0.72362 -0.72940 52 5PY -0.20972 -0.02673 0.37170 -0.44738 0.45962 53 5PZ 0.23436 0.00395 0.83479 -0.00791 -0.73192 54 6PX -0.05437 0.04190 0.30977 0.63932 0.33546 55 6PY 0.22057 0.02933 -0.39443 0.40592 -0.44956 56 6PZ -0.07560 -0.00260 -0.17671 -0.05312 -0.06304 57 7D 0 -0.00712 0.03526 -0.15690 0.01294 0.17323 58 7D+1 -0.07857 -0.20454 -0.00478 -0.00063 0.14806 59 7D-1 0.16795 -0.08869 -0.04292 0.02808 -0.10702 60 7D+2 0.09911 0.13211 0.04522 0.16303 0.08323 61 7D-2 0.20549 -0.11262 0.02090 -0.11434 0.09747 62 8D 0 0.01996 -0.09467 0.43654 -0.04335 -0.50073 63 8D+1 0.19631 0.54978 0.02335 0.04188 -0.42253 64 8D-1 -0.41064 0.23632 0.11377 -0.06037 0.28839 65 8D+2 -0.25441 -0.37257 -0.14492 -0.48791 -0.24506 66 8D-2 -0.52993 0.31451 -0.07985 0.34991 -0.28805 67 4 Cu 1S 0.00112 0.00001 0.00039 -0.00091 0.00132 68 2S 0.00249 0.00002 0.00133 -0.00191 0.00330 69 3S -0.00364 -0.00013 -0.01790 0.01934 0.00008 70 4PX -0.00779 0.00002 0.00124 0.00830 -0.01463 71 4PY -0.00552 -0.00001 0.00158 0.00435 -0.00949 72 4PZ -0.01401 -0.00016 0.00966 -0.00175 -0.01947 73 5PX 0.05932 -0.00165 0.04284 0.35453 0.43660 74 5PY 0.04063 -0.00087 0.05984 0.18084 0.28669 75 5PZ 0.10412 -0.00043 0.37379 -0.08125 0.58991 76 6PX 0.00657 0.00175 -0.03563 -0.27353 -0.34173 77 6PY 0.00657 0.00110 -0.04345 -0.14518 -0.22735 78 6PZ 0.01511 0.00154 -0.29141 0.06310 -0.46338 79 7D 0 0.03586 -0.00014 0.00687 0.00232 0.03834 80 7D+1 -0.05903 -0.00024 -0.01939 -0.01405 -0.16546 81 7D-1 0.06150 0.00049 0.03809 -0.01973 0.18314 82 7D+2 -0.06186 0.00051 -0.01159 -0.03936 -0.20438 83 7D-2 0.00005 -0.00037 -0.00517 0.02630 0.06137 84 8D 0 -0.07710 0.00049 -0.00666 -0.00702 -0.11006 85 8D+1 0.13530 0.00037 0.07344 0.03196 0.46161 86 8D-1 -0.14439 -0.00107 -0.13995 0.06034 -0.50805 87 8D+2 0.14253 -0.00156 0.03801 0.14376 0.56839 88 8D-2 -0.00386 0.00095 0.01003 -0.09701 -0.16806 89 5 Cu 1S 0.01122 -0.00007 -0.00065 0.00140 -0.01509 90 2S 0.00624 -0.00059 -0.01710 0.00447 -0.01441 91 3S -0.12011 -0.00467 0.01790 0.00322 0.13476 92 4PX -0.00326 -0.01755 0.00224 0.00856 -0.00882 93 4PY 0.01869 -0.00910 -0.00244 0.00449 -0.00917 94 4PZ 0.00523 0.00169 -0.00350 -0.00047 0.00326 95 5PX 0.01684 0.29041 -0.45432 -0.59473 -0.16441 96 5PY -0.15555 0.15348 0.77252 -0.40836 0.12092 97 5PZ 0.00348 -0.02651 0.20673 0.04316 -0.01392 98 6PX 0.06687 -0.14198 0.33682 0.48201 0.11572 99 6PY -0.00380 -0.07663 -0.56666 0.31908 -0.07087 100 6PZ 0.05268 0.01444 -0.17273 -0.03593 -0.05470 101 7D 0 -0.04250 -0.01870 0.07696 0.02230 0.02551 102 7D+1 0.01536 0.10402 -0.10475 -0.15104 0.01306 103 7D-1 -0.08705 0.06534 0.19496 -0.11169 0.05862 104 7D+2 -0.00487 0.09474 -0.04350 -0.08588 0.00356 105 7D-2 0.02719 -0.05149 -0.01432 0.04310 0.00398 106 8D 0 0.09215 0.05014 -0.22920 -0.06558 -0.07517 107 8D+1 -0.03374 -0.28014 0.31370 0.44456 -0.00727 108 8D-1 0.20508 -0.17526 -0.58364 0.33051 -0.15076 109 8D+2 0.01966 -0.24614 0.11912 0.25308 -0.00551 110 8D-2 -0.06102 0.13282 0.02885 -0.12473 -0.01468 111 6 Cu 1S 0.00018 -0.00002 0.00256 -0.00298 0.00009 112 2S 0.00010 -0.00007 0.00595 -0.00752 -0.00046 113 3S 0.00506 0.00006 -0.01968 0.01638 -0.01275 114 4PX -0.00805 -0.00026 -0.00658 -0.04804 -0.00850 115 4PY -0.00619 -0.00015 -0.00930 -0.02461 -0.00562 116 4PZ -0.01472 -0.00018 -0.05379 0.01031 -0.01219 117 5PX 0.13679 0.01025 0.19331 1.28858 -0.10971 118 5PY 0.10576 0.00601 0.23042 0.68065 -0.08191 119 5PZ 0.24995 0.00601 1.46407 -0.27714 -0.13462 120 6PX -0.17771 -0.00577 -0.11944 -0.70633 -0.01119 121 6PY -0.12745 -0.00338 -0.14752 -0.36439 -0.01032 122 6PZ -0.32001 -0.00321 -0.82489 0.13341 -0.02680 123 7D 0 0.17265 0.00056 -0.12625 -0.01974 -0.05794 124 7D+1 0.07240 0.00135 0.06996 0.15077 0.01714 125 7D-1 -0.21594 -0.00145 -0.15155 0.11025 0.02784 126 7D+2 0.10652 0.00196 0.08393 0.11345 -0.00370 127 7D-2 -0.13958 -0.00131 0.07085 -0.07479 0.03883 128 8D 0 -0.46048 -0.00154 0.37092 0.05730 0.18975 129 8D+1 -0.18101 -0.00366 -0.19971 -0.44320 -0.04458 130 8D-1 0.55847 0.00399 0.43506 -0.32142 -0.10736 131 8D+2 -0.27071 -0.00554 -0.24390 -0.32371 0.02714 132 8D-2 0.36723 0.00371 -0.20781 0.21309 -0.13330 133 7 Cu 1S -0.00970 -0.00004 -0.00419 -0.00108 0.01744 134 2S -0.00337 0.00050 -0.00036 0.00913 0.01666 135 3S 0.12096 0.00638 -0.02001 -0.01767 -0.15400 136 4PX 0.01074 0.00816 -0.00592 -0.00088 0.00272 137 4PY -0.01233 0.00245 0.00009 0.00161 0.00627 138 4PZ 0.00954 -0.01812 0.00657 -0.00637 -0.00694 139 5PX -0.04463 -0.13084 0.60242 0.34204 0.11960 140 5PY 0.12434 -0.04381 -0.31498 -0.58436 -0.17546 141 5PZ -0.07105 0.30208 -0.40280 0.52820 -0.04936 142 6PX -0.00261 0.06439 -0.47050 -0.25219 -0.13270 143 6PY 0.05297 0.02459 0.21440 0.41388 0.06915 144 6PZ 0.06878 -0.14900 0.32355 -0.41803 0.01640 145 7D 0 -0.01145 -0.06013 0.09588 -0.03981 -0.01046 146 7D+1 0.05341 -0.01615 -0.03235 -0.12992 -0.04280 147 7D-1 0.02586 -0.13744 0.14441 -0.06243 -0.00926 148 7D+2 0.07320 -0.00693 -0.12744 -0.15230 -0.04718 149 7D-2 -0.02167 0.06849 -0.04408 0.08255 -0.00181 150 8D 0 0.01886 0.16342 -0.27558 0.12680 0.01886 151 8D+1 -0.11811 0.04832 0.09419 0.38170 0.10895 152 8D-1 -0.06418 0.36147 -0.42396 0.18160 0.01195 153 8D+2 -0.17158 0.01574 0.38338 0.46039 0.13857 154 8D-2 0.05503 -0.18150 0.13280 -0.23751 0.01318 155 8 Cu 1S -0.00188 0.00015 -0.02017 0.04477 -0.00114 156 2S -0.00504 0.00062 -0.06301 0.14021 -0.00648 157 3S -0.00175 0.00722 -0.37414 0.83461 -0.16640 158 4PX 0.00562 0.00501 0.02433 -0.00208 0.01116 159 4PY 0.00290 0.00360 0.02697 -0.02418 0.00175 160 4PZ 0.00838 0.00900 0.02453 0.03412 0.01094 161 5PX -0.01851 0.02548 -0.54354 0.23765 -0.45343 162 5PY 0.00189 0.01452 -0.51844 0.48139 -0.17159 163 5PZ -0.00836 0.03393 -0.38946 -0.77904 -0.51296 164 6PX 0.06866 -0.02062 0.30076 0.21986 0.14005 165 6PY 0.04003 -0.01326 0.44222 -0.37572 0.01253 166 6PZ 0.10904 -0.03541 0.48623 0.43137 0.21083 167 7D 0 -0.05721 -0.21222 0.01817 0.03713 -0.08871 168 7D+1 0.00582 0.01570 0.01656 0.15786 0.02935 169 7D-1 0.02379 0.12705 -0.16070 0.01987 0.00983 170 7D+2 0.00178 -0.02345 0.10591 0.01594 0.06865 171 7D-2 0.02491 0.13794 -0.02812 -0.07470 0.04846 172 8D 0 0.14115 0.57360 -0.08410 -0.13749 0.26293 173 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0.03108 0.05297 0.04203 0.14308 -0.08921 38 7D+2 0.01087 -0.07295 -0.09635 0.07243 -0.05864 39 7D-2 -0.03854 -0.01686 -0.00464 -0.12832 0.10872 40 8D 0 0.03306 -0.24229 -0.26108 -0.02160 -0.05530 41 8D+1 -0.05703 0.25326 0.27603 -0.09027 0.03578 42 8D-1 -0.08571 -0.18553 -0.12446 -0.44175 0.24309 43 8D+2 -0.02907 0.25141 0.28854 -0.22960 0.16026 44 8D-2 0.11265 0.05571 0.01253 0.38460 -0.28703 45 3 Cu 1S -0.00503 -0.00126 -0.03157 0.01037 0.03025 46 2S -0.03135 -0.00382 -0.08139 0.02645 0.07844 47 3S -0.87536 -0.04147 0.18078 -0.06027 -0.19249 48 4PX 0.00254 0.03250 0.01663 -0.00767 -0.00353 49 4PY -0.02616 0.01650 -0.03495 0.01265 0.00266 50 4PZ 0.01544 -0.00233 -0.01568 0.00723 -0.01232 51 5PX 0.17039 -1.44440 -0.46814 0.64227 0.15785 52 5PY 0.72764 -0.74242 1.37793 -0.29868 -0.24766 53 5PZ -0.60168 0.11648 0.66644 -0.32463 0.17580 54 6PX 0.03447 1.56722 0.49423 -0.51858 -0.04108 55 6PY -0.46390 0.81587 -1.29893 0.34987 -0.01201 56 6PZ -0.03565 -0.15689 -0.47005 0.23090 -0.21237 57 7D 0 0.14618 -0.03001 -0.19697 0.09344 -0.06498 58 7D+1 -0.01619 0.20255 0.03276 -0.07214 -0.06916 59 7D-1 -0.14501 0.11972 -0.19808 0.04160 0.08508 60 7D+2 0.05448 0.15861 0.06279 -0.03574 0.05597 61 7D-2 0.06771 -0.07796 0.06261 -0.03083 0.10308 62 8D 0 -0.42495 0.09154 0.58339 -0.28048 0.17539 63 8D+1 0.06119 -0.61187 -0.08336 0.23453 0.19355 64 8D-1 0.41047 -0.35909 0.57906 -0.10909 -0.23688 65 8D+2 -0.15707 -0.44974 -0.17657 0.09675 -0.16843 66 8D-2 -0.20120 0.21639 -0.16847 0.09036 -0.30502 67 4 Cu 1S -0.00362 -0.00003 0.00031 0.00852 -0.06490 68 2S -0.00766 -0.00007 0.00161 0.01813 -0.12268 69 3S 0.03111 0.00102 0.03227 -0.06676 1.05660 70 4PX 0.01788 0.00002 0.00442 0.01060 -0.00263 71 4PY 0.00790 -0.00005 0.00395 0.00519 0.00512 72 4PZ -0.01709 -0.00073 0.01157 -0.00618 -0.00074 73 5PX -0.54269 -0.00152 0.22289 0.45624 0.10882 74 5PY -0.24088 0.00038 0.15830 0.22026 -0.13898 75 5PZ 0.52758 0.01438 0.52202 -0.25428 -0.01326 76 6PX 0.43211 0.00138 -0.22012 -0.47901 0.06404 77 6PY 0.18307 -0.00055 -0.17443 -0.21638 -0.18533 78 6PZ -0.41602 -0.01120 -0.53308 0.26348 0.04693 79 7D 0 0.00487 0.00065 0.03714 -0.00296 0.00047 80 7D+1 -0.00742 -0.00270 -0.05798 -0.03626 -0.00046 81 7D-1 0.23444 0.00664 0.07294 -0.06623 -0.00793 82 7D+2 0.16845 -0.00052 -0.05763 -0.05966 -0.00461 83 7D-2 -0.15868 -0.00155 -0.00458 0.05174 0.00672 84 8D 0 -0.01550 -0.00216 -0.11480 0.00751 0.00075 85 8D+1 0.01678 0.00719 0.20264 0.11177 0.00153 86 8D-1 -0.65477 -0.01827 -0.26203 0.23072 0.02650 87 8D+2 -0.46718 0.00153 0.20026 0.21902 0.01621 88 8D-2 0.44188 0.00444 0.00915 -0.18590 -0.01888 89 5 Cu 1S -0.01007 -0.00093 -0.00289 0.00250 0.08762 90 2S -0.00893 -0.00250 -0.00023 0.00472 0.16776 91 3S 0.08705 -0.00863 0.02199 0.01526 -0.40543 92 4PX 0.01617 0.00883 0.00152 0.00541 0.01021 93 4PY 0.00447 0.00472 0.00194 0.00331 -0.02208 94 4PZ -0.00018 -0.00105 0.00027 0.00010 -0.00863 95 5PX 0.01946 0.56798 0.12724 -0.49410 -0.20652 96 5PY 0.16460 0.29004 -0.64098 0.02176 0.38997 97 5PZ -0.01976 -0.05273 -0.08870 0.06137 0.12751 98 6PX -0.03060 -0.63376 -0.06964 0.48162 0.07871 99 6PY -0.10549 -0.32827 0.54611 0.01902 -0.11204 100 6PZ -0.02664 0.06495 0.15496 -0.10878 0.01181 101 7D 0 0.03124 -0.01639 -0.05652 0.04048 0.05446 102 7D+1 -0.05721 0.09403 0.02365 -0.12693 -0.06909 103 7D-1 0.00821 0.05553 -0.17383 -0.00582 0.14606 104 7D+2 -0.01098 0.07519 -0.00531 -0.08958 -0.00893 105 7D-2 0.00535 -0.03891 0.02977 0.03440 0.01421 106 8D 0 -0.07997 0.05625 0.17036 -0.12181 -0.15014 107 8D+1 0.12517 -0.31835 -0.07787 0.37826 0.18996 108 8D-1 -0.04273 -0.18995 0.53420 0.00780 -0.40044 109 8D+2 0.02304 -0.26137 0.00738 0.27066 0.03234 110 8D-2 -0.01678 0.13668 -0.09966 -0.09976 -0.02926 111 6 Cu 1S -0.00362 -0.00012 -0.00134 0.00319 -0.03440 112 2S -0.00978 -0.00034 -0.00410 0.00840 -0.14170 113 3S 0.03961 0.00068 0.00714 -0.05332 0.73609 114 4PX 0.00893 -0.00031 0.01398 0.03410 -0.01695 115 4PY 0.00531 -0.00009 0.01209 0.01482 0.03553 116 4PZ -0.01001 0.00034 0.03535 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-0.00389 -0.00045 0.00163 0.01905 137 4PY -0.00024 -0.00149 -0.00181 0.00029 -0.01611 138 4PZ -0.01693 0.00832 0.00396 -0.00529 0.00688 139 5PX 0.01757 -0.25917 -0.24021 -0.41082 -0.31784 140 5PY 0.09476 -0.08031 0.45069 0.28124 0.29287 141 5PZ -0.13253 0.58757 -0.36704 0.26299 -0.08446 142 6PX -0.00724 0.29257 0.22466 0.42505 0.05996 143 6PY -0.04322 0.09496 -0.33002 -0.17672 -0.10643 144 6PZ 0.11761 -0.65218 0.37933 -0.25313 -0.01010 145 7D 0 -0.03236 -0.05776 0.02450 -0.06607 0.00530 146 7D+1 -0.00924 -0.02041 0.09862 0.04214 0.07291 147 7D-1 -0.02685 -0.11645 0.06252 -0.11751 -0.02630 148 7D+2 0.03325 -0.00138 0.12834 0.09271 0.14680 149 7D-2 0.02212 0.05861 -0.06149 0.03491 -0.01288 150 8D 0 0.05933 0.19245 -0.06381 0.19983 -0.00506 151 8D+1 0.00601 0.06441 -0.30305 -0.13693 -0.20420 152 8D-1 0.04805 0.39796 -0.18337 0.35163 0.07331 153 8D+2 -0.08415 0.00814 -0.39195 -0.28485 -0.39795 154 8D-2 -0.04426 -0.20013 0.19239 -0.09644 0.03967 155 8 Cu 1S 0.01343 -0.00018 0.00514 -0.04061 0.02208 156 2S 0.06520 0.00018 0.01258 -0.10367 0.05239 157 3S 1.44875 0.02914 -0.04739 0.21624 -0.31704 158 4PX -0.03554 -0.01782 -0.00070 0.00442 -0.00762 159 4PY 0.03084 -0.01194 0.00569 -0.04110 -0.00473 160 4PZ 0.01108 -0.02950 -0.00253 0.01391 0.00674 161 5PX 1.08102 0.78981 0.21843 -0.02698 0.15096 162 5PY -0.63956 0.53562 -0.07477 1.60197 -0.06703 163 5PZ -0.49566 1.31912 0.45420 -0.55198 -0.06382 164 6PX -0.20804 -0.84080 -0.18946 0.17825 -0.14131 165 6PY 0.67251 -0.58186 0.08868 -1.45484 -0.20689 166 6PZ -0.08421 -1.44550 -0.33473 0.42779 0.17834 167 7D 0 -0.06141 0.15446 0.04728 0.03326 0.07817 168 7D+1 0.15976 -0.15471 -0.04599 0.16207 0.10211 169 7D-1 -0.11524 0.11429 -0.02934 0.20355 0.02483 170 7D+2 -0.27263 -0.15850 -0.02535 0.04475 -0.02742 171 7D-2 -0.02965 -0.04016 -0.00043 -0.15947 0.08166 172 8D 0 0.18657 -0.47236 -0.16433 -0.09319 -0.22963 173 8D+1 -0.45632 0.45341 0.14291 -0.47751 -0.28754 174 8D-1 0.32219 -0.32109 0.09117 -0.58734 -0.07758 175 8D+2 0.77617 0.46025 0.07633 -0.11478 0.06464 176 8D-2 0.10582 0.13127 0.01431 0.47675 -0.23969 177 9 C 1S -0.00030 -0.00001 -0.00022 0.00082 -0.01829 178 2S 0.00808 0.00020 0.00091 -0.00630 0.38858 179 3S -0.00296 0.00023 0.00874 -0.01587 -0.57702 180 4PX 0.00579 0.00019 -0.01459 -0.02483 -0.19266 181 4PY 0.01239 0.00036 -0.00609 -0.02965 0.37781 182 4PZ -0.01075 -0.00015 -0.03201 0.02016 -0.04454 183 5PX -0.01340 -0.00161 0.07533 0.20134 -0.02543 184 5PY -0.00207 -0.00051 0.06875 0.07742 0.05376 185 5PZ 0.01094 0.00186 0.19409 -0.10853 -0.00854 186 10 O 1S -0.00056 -0.00002 -0.00027 0.00072 -0.00909 187 2S 0.00632 0.00026 0.00254 -0.00601 0.02657 188 3S -0.00315 -0.00026 -0.00051 0.00006 0.24575 189 4PX 0.00210 -0.00011 0.00666 0.02028 -0.04778 190 4PY 0.00444 0.00001 0.00723 0.00380 0.09536 191 4PZ -0.00329 -0.00029 0.01809 -0.00963 -0.01131 192 5PX -0.00759 0.00038 -0.02440 -0.06397 -0.00553 193 5PY -0.00658 0.00007 -0.02163 -0.02763 0.02142 194 5PZ 0.00789 0.00034 -0.06261 0.03556 -0.00558 186 187 188 189 190 V V V V V EIGENVALUES -- 1.52251 1.64190 1.83994 1.84176 2.01987 1 1 Cu 1S 0.21316 -0.12763 -0.32417 0.99355 0.02596 2 2S 0.58067 -0.24185 -0.68086 2.09063 0.03456 3 3S 0.66341 1.63166 0.49401 -1.39828 -0.22683 4 4PX 0.02452 0.00003 -0.00558 0.01862 0.02204 5 4PY 0.02393 0.00330 -0.00515 0.01756 -0.02750 6 4PZ 0.01484 0.00106 -0.00470 0.01024 0.00603 7 5PX -0.26892 0.20070 0.10732 -0.67978 -0.49471 8 5PY -0.27367 -0.63792 0.19192 -0.79179 0.59261 9 5PZ -0.16395 -0.03532 0.37728 -0.31058 -0.13968 10 6PX -0.03040 -0.31129 -0.24612 0.45330 0.80159 11 6PY -0.26872 -0.04584 -0.15703 0.46214 -0.80806 12 6PZ -0.05259 -0.12194 0.04984 0.31468 0.24604 13 7D 0 -0.01564 -0.00782 -0.03455 -0.03327 0.04351 14 7D+1 0.02618 0.02164 -0.04615 -0.02194 -0.06293 15 7D-1 0.04269 -0.01093 0.03211 -0.00133 0.00769 16 7D+2 -0.01070 0.02861 0.04201 -0.01999 -0.04750 17 7D-2 0.07757 -0.01299 0.01220 -0.04698 0.03537 18 8D 0 0.06052 0.01183 0.12241 0.12974 -0.15812 19 8D+1 -0.09353 -0.06366 0.17299 0.06649 0.22083 20 8D-1 -0.14677 0.04540 -0.11381 -0.00651 -0.02300 21 8D+2 0.04045 -0.10777 -0.15273 0.07118 0.15606 22 8D-2 -0.26016 0.04825 -0.03843 0.15365 -0.12247 23 2 Cu 1S -0.51161 -0.13046 0.55154 -0.11732 0.56821 24 2S -1.10269 -0.28043 1.18109 -0.25130 1.11022 25 3S -1.04950 -0.09301 0.12772 -0.03047 -0.95660 26 4PX -0.02762 -0.00333 0.02978 -0.00105 -0.00350 27 4PY -0.00036 -0.00918 -0.00345 0.00444 0.00637 28 4PZ 0.01620 0.00565 -0.01308 0.01191 -0.00057 29 5PX 0.99410 0.13968 -1.11112 0.07493 -0.43131 30 5PY 0.07727 0.01790 -0.16995 -0.07472 -0.12594 31 5PZ -0.61024 -0.08636 0.62939 -0.41197 0.29947 32 6PX -0.11955 0.07618 0.41956 -0.10892 -0.06146 33 6PY 0.10654 -0.09678 0.10865 -0.03944 0.57302 34 6PZ 0.02652 -0.00636 -0.29660 0.02827 -0.19523 35 7D 0 -0.01360 -0.00156 0.03237 0.07489 -0.01376 36 7D+1 -0.08231 -0.00100 0.07132 -0.07063 0.02605 37 7D-1 0.00253 -0.02381 0.00317 0.02073 -0.00132 38 7D+2 0.07203 -0.02206 -0.08144 -0.03212 -0.03458 39 7D-2 -0.00280 0.01637 -0.00206 -0.03187 -0.02874 40 8D 0 0.04212 0.00729 -0.10685 -0.23347 0.04326 41 8D+1 0.25258 -0.00388 -0.24743 0.21978 -0.09804 42 8D-1 -0.00427 0.06056 -0.02152 -0.05297 0.00821 43 8D+2 -0.21760 0.06387 0.25931 0.09215 0.12829 44 8D-2 0.00658 -0.03483 0.01437 0.10083 0.09176 45 3 Cu 1S 0.20817 -0.12687 -0.70411 -0.77561 0.02498 46 2S 0.56999 -0.24055 -1.48035 -1.63254 0.03322 47 3S 0.68554 1.62778 1.04115 1.09003 -0.21039 48 4PX -0.00543 -0.00202 0.00332 0.00215 0.01643 49 4PY 0.00263 0.00214 -0.00059 -0.00220 -0.03175 50 4PZ -0.03678 -0.00212 0.01900 0.02138 -0.00425 51 5PX 0.06314 0.34072 -0.31673 0.01462 -0.35728 52 5PY -0.02158 -0.54797 0.01077 0.23657 0.69921 53 5PZ 0.41248 0.19946 -0.71043 -0.83316 0.11189 54 6PX 0.11481 -0.06649 -0.04691 0.18024 0.52128 55 6PY -0.18885 0.13320 -0.08387 -0.01481 -1.02639 56 6PZ 0.18974 0.30486 0.52591 0.53934 -0.25954 57 7D 0 0.08323 0.00718 0.03409 0.02572 -0.02671 58 7D+1 0.02897 -0.01656 -0.03515 0.02676 0.02379 59 7D-1 -0.03124 0.03360 -0.00350 0.01881 -0.06660 60 7D+2 0.01097 -0.01316 0.05356 -0.01662 0.04015 61 7D-2 0.01107 -0.00744 -0.00502 0.05480 0.04722 62 8D 0 -0.28406 -0.01234 -0.10569 -0.07388 0.09524 63 8D+1 -0.10045 0.06418 0.13188 -0.09271 -0.07744 64 8D-1 0.10726 -0.12205 0.01129 -0.06997 0.22447 65 8D+2 -0.03170 0.03707 -0.19642 0.06022 -0.14345 66 8D-2 -0.02859 0.01204 0.01652 -0.20140 -0.17136 67 4 Cu 1S -0.73082 0.32561 0.01357 -0.00062 -1.14482 68 2S -1.54740 0.68222 0.02695 -0.00049 -2.23697 69 3S 0.22938 -1.47795 -0.07523 0.02103 3.67446 70 4PX 0.01507 -0.00270 -0.00276 0.00272 -0.00692 71 4PY -0.02764 0.00552 -0.00133 0.00209 0.01273 72 4PZ 0.00254 -0.00070 0.00343 0.00321 -0.00118 73 5PX -0.56768 0.14866 0.15855 -0.14836 -0.33169 74 5PY 1.06995 -0.28689 0.06336 -0.10520 0.62597 75 5PZ -0.10315 0.02847 -0.18223 -0.16536 -0.05923 76 6PX 0.14550 -0.15373 0.01156 -0.02238 0.13965 77 6PY -0.28762 0.31849 0.01511 -0.01543 -0.25302 78 6PZ 0.02674 -0.03924 -0.02330 -0.02862 0.01508 79 7D 0 -0.06681 0.02256 0.00141 -0.00462 -0.03102 80 7D+1 0.00856 -0.00406 0.01235 0.04298 0.00411 81 7D-1 -0.01821 0.00611 -0.06888 -0.04675 -0.00872 82 7D+2 -0.06573 0.02343 -0.04355 0.06162 -0.03088 83 7D-2 -0.09753 0.03336 0.04261 -0.02410 -0.04497 84 8D 0 0.20373 -0.06861 -0.00803 0.00869 0.11818 85 8D+1 -0.02585 0.01235 -0.04408 -0.13047 -0.01568 86 8D-1 0.05593 -0.01834 0.21208 0.14734 0.03271 87 8D+2 0.20136 -0.07138 0.13792 -0.19110 0.11750 88 8D-2 0.29709 -0.10160 -0.13204 0.07827 0.17168 89 5 Cu 1S -0.50196 -0.08425 -0.39435 -0.42499 0.56158 90 2S -1.08248 -0.18004 -0.84199 -0.90825 1.09576 91 3S -1.07208 -0.16724 -0.07949 -0.06907 -0.96798 92 4PX -0.00678 0.00293 -0.01298 -0.00022 -0.00363 93 4PY 0.00713 -0.00574 0.00356 0.01169 0.00653 94 4PZ -0.03050 -0.00675 -0.01994 -0.02297 -0.00101 95 5PX 0.19981 0.00836 0.35950 -0.04263 -0.05430 96 5PY -0.17968 -0.01128 0.01386 -0.22649 0.00827 97 5PZ 1.12803 0.09201 0.85710 0.97368 -0.52136 98 6PX -0.06555 0.06845 0.00051 -0.06279 -0.24786 99 6PY 0.13589 -0.09760 0.01161 -0.00611 0.51645 100 6PZ -0.08508 0.03670 -0.36076 -0.39202 0.19909 101 7D 0 0.09335 -0.00423 0.05208 0.08159 -0.04465 102 7D+1 0.03853 -0.01775 0.09651 -0.03245 -0.00576 103 7D-1 -0.04318 0.03093 0.01059 -0.06920 0.00317 104 7D+2 -0.00010 -0.00723 0.02515 -0.02440 -0.01641 105 7D-2 -0.00731 -0.00403 -0.01642 0.00042 -0.02305 106 8D 0 -0.28607 0.02764 -0.18047 -0.27443 0.16059 107 8D+1 -0.11525 0.04831 -0.30247 0.09865 0.02747 108 8D-1 0.12733 -0.08006 -0.03492 0.21158 -0.02220 109 8D+2 0.00253 0.02205 -0.06630 0.07351 0.05558 110 8D-2 0.02447 0.01516 0.05148 0.00937 0.07586 111 6 Cu 1S 0.05083 0.27341 0.00865 -0.00153 -0.15428 112 2S 0.20949 0.58137 0.01926 -0.00415 -0.29623 113 3S 2.12144 -2.23345 -0.00962 -0.01708 -0.37394 114 4PX 0.02183 -0.01904 0.01892 -0.01849 -0.02496 115 4PY -0.03951 0.03453 0.00820 -0.01153 0.04764 116 4PZ 0.00379 -0.00285 -0.02164 -0.01961 -0.00520 117 5PX -0.21035 0.94647 -0.63241 0.63813 0.03920 118 5PY 0.34501 -1.76192 -0.33204 0.40131 -0.08842 119 5PZ -0.03066 0.16323 0.75677 0.67813 0.01956 120 6PX -0.15651 0.24132 -0.06782 0.06321 0.40138 121 6PY 0.27474 -0.53249 -0.02198 0.03684 -0.81246 122 6PZ -0.00468 0.07876 0.07666 0.06890 0.10067 123 7D 0 -0.04669 0.02007 -0.02840 -0.04856 0.04175 124 7D+1 0.00777 -0.00188 -0.04359 0.04304 -0.00712 125 7D-1 -0.01274 0.01305 -0.04627 0.00107 0.01169 126 7D+2 -0.04869 0.02392 0.00117 0.02893 0.04291 127 7D-2 -0.07014 0.02254 0.02389 0.01846 0.06187 128 8D 0 0.15069 -0.09642 0.10720 0.18365 -0.14586 129 8D+1 -0.02448 0.01087 0.16901 -0.15467 0.02489 130 8D-1 0.03996 -0.05259 0.16089 -0.01403 -0.04040 131 8D+2 0.15600 -0.10934 -0.01553 -0.09652 -0.15007 132 8D-2 0.22638 -0.11768 -0.08317 -0.07551 -0.21669 133 7 Cu 1S -0.50058 -0.08704 -0.18508 0.55241 0.56013 134 2S -1.07913 -0.18698 -0.39469 1.17976 1.09363 135 3S -1.07042 -0.17318 -0.04664 0.09552 -0.95427 136 4PX 0.01752 0.00895 0.00075 -0.01561 -0.00343 137 4PY 0.02404 -0.00164 0.00720 -0.02705 0.00670 138 4PZ 0.01134 0.00319 0.01281 -0.00725 -0.00049 139 5PX -0.70780 -0.07250 -0.14253 0.84134 0.37746 140 5PY -0.80298 -0.06595 -0.23074 0.86242 0.30549 141 5PZ -0.42799 -0.03363 -0.44682 0.38648 0.20952 142 6PX -0.00719 0.04265 0.14295 -0.36248 -0.45975 143 6PY 0.16224 -0.11877 0.09135 -0.29302 0.37548 144 6PZ 0.00626 -0.01259 0.02539 -0.21066 -0.15384 145 7D 0 -0.03332 -0.00227 0.04890 0.05419 -0.00724 146 7D+1 0.03612 0.01236 0.04951 -0.02370 -0.00965 147 7D-1 0.05009 -0.01240 0.08680 -0.02739 -0.01754 148 7D+2 -0.02572 0.02795 -0.02024 0.02441 -0.01430 149 7D-2 0.07888 -0.01747 -0.01758 -0.09018 -0.04698 150 8D 0 0.10391 0.00591 -0.14944 -0.18283 0.01962 151 8D+1 -0.11394 -0.02632 -0.16533 0.09161 0.03437 152 8D-1 -0.15149 0.03863 -0.26316 0.09758 0.06678 153 8D+2 0.07421 -0.06827 0.06478 -0.06910 0.03865 154 8D-2 -0.23856 0.05951 0.04734 0.29242 0.16919 155 8 Cu 1S 0.20859 -0.13692 1.01856 -0.21999 0.04261 156 2S 0.56869 -0.26200 2.14384 -0.46309 0.06917 157 3S 0.62009 1.57434 -1.41629 0.30378 -0.27111 158 4PX -0.03015 -0.00211 -0.02362 0.00448 0.01117 159 4PY -0.00652 0.00150 -0.00452 0.00044 -0.03340 160 4PZ 0.02015 0.00051 0.01508 -0.00451 0.00740 161 5PX 0.32863 0.40289 0.98866 -0.07524 -0.22296 162 5PY 0.09642 -0.49626 0.07303 0.07402 0.73863 163 5PZ -0.22213 -0.03364 -0.52216 0.35086 -0.17553 164 6PX 0.22700 0.16161 -0.59648 0.21460 0.24281 165 6PY -0.17365 0.21563 -0.09466 0.08270 -1.07250 166 6PZ -0.06565 -0.18365 0.42389 0.05612 0.30672 167 7D 0 0.00039 -0.00126 -0.03559 -0.04319 0.02618 168 7D+1 -0.06321 -0.00112 0.01339 -0.01147 0.03332 169 7D-1 0.00953 -0.02680 0.00967 0.04506 0.06956 170 7D+2 0.06837 -0.02471 -0.03431 -0.01198 0.04982 171 7D-2 0.01099 0.01879 -0.03759 0.04655 -0.01949 172 8D 0 0.00446 -0.00572 0.13165 0.15677 -0.09680 173 8D+1 0.21995 -0.01229 -0.02761 0.03752 -0.12147 174 8D-1 -0.02811 0.08726 -0.03008 -0.16572 -0.24086 175 8D+2 -0.22964 0.08969 0.11130 0.04713 -0.17030 176 8D-2 -0.03214 -0.07312 0.13072 -0.16847 0.05922 177 9 C 1S -0.01248 -0.02109 -0.00006 0.00008 -0.00074 178 2S 0.29355 0.10319 0.01605 -0.00168 -0.18990 179 3S -0.73234 -3.26232 -0.10726 0.00892 -0.67715 180 4PX -0.10615 -0.13873 -0.02539 0.02219 0.02195 181 4PY 0.20840 0.28928 -0.00325 0.01184 -0.03722 182 4PZ -0.02479 -0.03881 0.02452 0.02279 0.00291 183 5PX 0.02484 -0.18475 0.23399 -0.22360 -0.36559 184 5PY -0.02260 0.40301 0.08678 -0.14671 0.72475 185 5PZ -0.00375 -0.05003 -0.26318 -0.24355 -0.08531 186 10 O 1S 0.00962 0.08093 0.00127 -0.00020 0.02121 187 2S -0.23335 -1.86405 -0.03330 0.00568 -0.65664 188 3S 0.51315 3.53821 0.07072 -0.01251 1.39972 189 4PX -0.01469 0.02607 0.02729 -0.02651 0.01023 190 4PY 0.03167 -0.05102 0.00875 -0.01723 -0.02300 191 4PZ -0.00437 0.00679 -0.03058 -0.02943 0.00366 192 5PX -0.06997 -0.53526 -0.11489 0.10426 -0.15679 193 5PY 0.13343 1.07035 -0.01704 0.06306 0.32360 194 5PZ -0.01452 -0.13345 0.11649 0.11372 -0.04283 191 192 193 194 V V V V EIGENVALUES -- 2.30405 2.31087 3.67490 11.94034 1 1 Cu 1S -0.56932 -0.40985 -1.03619 -1.29289 2 2S -1.08504 -0.78368 -1.73974 -2.05232 3 3S 1.65277 1.11331 6.16165 2.75331 4 4PX 0.01100 -0.01624 0.05423 0.02438 5 4PY 0.01726 0.00396 0.02320 0.07114 6 4PZ -0.02360 0.03655 0.02723 0.02195 7 5PX 0.10790 0.50356 -0.34220 -0.08476 8 5PY 0.03486 0.20426 -0.91307 0.82903 9 5PZ 0.60230 -0.51507 -0.28622 0.07892 10 6PX -0.49145 -1.35386 -0.51393 -0.21936 11 6PY 0.11879 -0.27637 -1.11902 -0.79063 12 6PZ -1.54522 1.21921 -0.39153 -0.26648 13 7D 0 0.00119 -0.03166 0.00638 -0.01189 14 7D+1 0.02538 0.02167 -0.00941 0.00676 15 7D-1 0.06379 -0.06622 0.00182 0.00612 16 7D+2 0.02433 0.00034 -0.00740 -0.01076 17 7D-2 -0.00800 0.04643 0.00553 0.00237 18 8D 0 -0.00569 0.11080 -0.04202 0.09669 19 8D+1 -0.09107 -0.07986 0.03442 -0.04478 20 8D-1 -0.23016 0.23441 -0.00090 -0.05961 21 8D+2 -0.09105 -0.00210 -0.00395 0.11051 22 8D-2 0.02042 -0.17116 -0.02923 -0.03204 23 2 Cu 1S 0.11999 -1.23558 -0.10945 -0.41024 24 2S 0.22537 -2.32212 -0.17654 -0.63831 25 3S -0.34591 3.48407 -2.30853 -4.29408 26 4PX 0.00213 0.03083 -0.00710 0.00823 27 4PY 0.00270 0.00896 0.00778 -0.00347 28 4PZ 0.01086 -0.02030 0.00092 -0.00332 29 5PX -0.08016 0.34713 0.32394 0.82351 30 5PY -0.02814 -0.01584 -0.35809 0.37599 31 5PZ -0.06164 -0.20702 -0.04228 -0.63087 32 6PX 0.19973 -0.17870 0.61237 0.54861 33 6PY 0.05855 0.68482 -0.24831 0.72343 34 6PZ 0.32432 -0.13139 -0.24891 -0.62124 35 7D 0 -0.00267 -0.00579 -0.00298 0.00462 36 7D+1 0.02908 -0.01192 0.00040 -0.00721 37 7D-1 -0.03603 -0.01492 -0.02285 0.00583 38 7D+2 0.03124 0.00302 -0.02363 0.01503 39 7D-2 -0.00980 0.00254 0.01257 0.00522 40 8D 0 0.01298 0.02648 0.01658 -0.02642 41 8D+1 -0.10597 0.06560 -0.00999 0.06474 42 8D-1 0.12603 0.05181 0.08546 -0.02291 43 8D+2 -0.10869 -0.03076 0.09962 -0.09865 44 8D-2 0.03184 -0.00561 -0.03580 -0.04412 45 3 Cu 1S 0.64009 -0.29162 -1.02985 -1.29653 46 2S 1.22055 -0.55764 -1.72864 -2.05816 47 3S -1.84237 0.78986 6.14562 2.76561 48 4PX -0.01093 -0.04130 0.00146 -0.02593 49 4PY -0.02014 -0.01559 -0.01409 0.03583 50 4PZ 0.01025 0.00023 -0.06328 -0.06490 51 5PX 0.29096 0.67992 0.32182 -0.37344 52 5PY 0.27593 0.33128 -0.44904 0.63608 53 5PZ 0.35992 -0.26077 0.85439 -0.41070 54 6PX -0.55726 -1.73677 0.36449 0.34052 55 6PY -0.98178 -0.63612 -0.48651 -0.42886 56 6PZ -0.96432 0.62560 1.12727 0.68734 57 7D 0 -0.03689 0.02703 -0.00358 0.00762 58 7D+1 -0.02170 -0.04743 0.00397 0.00700 59 7D-1 -0.03113 -0.02681 -0.01034 -0.00804 60 7D+2 -0.02291 -0.06750 0.00632 -0.00678 61 7D-2 0.02442 0.03387 0.00691 -0.01130 62 8D 0 0.13993 -0.10002 0.00640 -0.06433 63 8D+1 0.07725 0.16697 -0.00076 -0.07114 64 8D-1 0.11136 0.09526 0.01536 0.09167 65 8D+2 0.08557 0.24061 -0.03600 0.04979 66 8D-2 -0.08229 -0.12352 -0.04835 0.09024 67 4 Cu 1S 0.00118 -0.00665 -0.60503 -0.15524 68 2S 0.00180 -0.01219 -1.03132 -0.22329 69 3S -0.01735 0.06133 -3.09599 -2.05661 70 4PX 0.00421 0.00781 -0.01010 0.00176 71 4PY 0.00288 0.00426 0.01871 -0.00307 72 4PZ 0.00894 -0.00507 -0.00175 0.00021 73 5PX -0.05085 -0.09401 -0.32590 -0.16588 74 5PY -0.03172 -0.05199 0.60969 0.29587 75 5PZ -0.10411 0.06046 -0.06198 -0.02288 76 6PX 0.22091 0.44371 -0.57141 -0.38589 77 6PY 0.16370 0.21308 1.03064 0.75007 78 6PZ 0.47392 -0.27558 -0.08395 -0.09020 79 7D 0 0.02479 -0.00529 0.00398 0.00930 80 7D+1 -0.01838 -0.02425 -0.00035 -0.00141 81 7D-1 0.01511 -0.02594 0.00148 0.00238 82 7D+2 -0.01862 -0.01049 0.00402 0.00907 83 7D-2 -0.00960 0.01340 0.00547 0.01374 84 8D 0 -0.08720 0.01852 -0.00025 -0.04697 85 8D+1 0.06577 0.08528 -0.00081 0.00707 86 8D-1 -0.05485 0.09246 -0.00172 -0.01216 87 8D+2 0.06663 0.03826 -0.00090 -0.04583 88 8D-2 0.03350 -0.04834 0.00103 -0.06920 89 5 Cu 1S -1.13377 0.52189 -0.13489 -0.37602 90 2S -2.12967 0.98159 -0.21699 -0.58632 91 3S 3.21692 -1.41325 -2.23911 -4.30638 92 4PX 0.00742 0.00688 -0.00501 0.00405 93 4PY 0.00212 0.00478 0.00931 -0.00702 94 4PZ 0.03439 -0.01617 -0.00232 0.00525 95 5PX 0.04941 -0.11564 0.23363 0.03659 96 5PY -0.12371 0.00171 -0.39822 0.12236 97 5PZ 0.33231 -0.16080 0.18531 1.05637 98 6PX -0.14382 0.41655 0.25357 -0.18370 99 6PY 0.64349 -0.09971 -0.40111 0.58035 100 6PZ 0.10381 -0.09187 0.56542 0.95573 101 7D 0 0.01102 -0.00735 -0.00071 0.01240 102 7D+1 0.00559 0.01076 -0.01394 0.00461 103 7D-1 0.00899 0.00863 0.02856 -0.00701 104 7D+2 0.01384 0.04412 -0.00898 0.00649 105 7D-2 -0.01894 -0.02332 -0.00818 0.00768 106 8D 0 -0.06103 0.03666 0.01747 -0.10098 107 8D+1 -0.03258 -0.03672 0.05296 -0.02917 108 8D-1 -0.01940 -0.03851 -0.10638 0.03650 109 8D+2 -0.04674 -0.15607 0.03956 -0.03845 110 8D-2 0.07107 0.07905 0.03903 -0.04607 111 6 Cu 1S -0.00606 0.01317 1.14788 -3.45364 112 2S -0.01166 0.02331 1.94110 -5.53076 113 3S 0.01585 -0.06590 -5.52158 11.93428 114 4PX -0.02097 -0.04075 0.01428 0.04210 115 4PY -0.01491 -0.02165 -0.02784 -0.07734 116 4PZ -0.04465 0.02608 0.00318 0.00715 117 5PX 0.38601 0.72295 1.79298 -3.42538 118 5PY 0.25528 0.46205 -3.40233 6.55216 119 5PZ 0.80174 -0.48631 0.35993 -0.72445 120 6PX 0.00801 0.05675 -0.21504 0.08600 121 6PY 0.01285 0.00408 0.58068 -0.46508 122 6PZ 0.03012 -0.03146 -0.13917 0.18648 123 7D 0 -0.04364 0.00937 0.00645 -0.04150 124 7D+1 0.02729 0.04307 -0.00143 0.00717 125 7D-1 -0.01815 0.04034 0.00281 -0.01311 126 7D+2 0.02753 0.01278 0.00698 -0.04261 127 7D-2 0.01796 -0.01876 0.00890 -0.06031 128 8D 0 0.15648 -0.03208 -0.07807 0.31635 129 8D+1 -0.09637 -0.15562 0.01488 -0.05365 130 8D-1 0.06255 -0.14307 -0.02875 0.09943 131 8D+2 -0.09772 -0.04220 -0.08196 0.32365 132 8D-2 -0.06556 0.06857 -0.11059 0.45925 133 7 Cu 1S 1.01161 0.73064 -0.12763 -0.38465 134 2S 1.90023 1.37407 -0.20582 -0.59946 135 3S -2.87891 -1.99420 -2.26903 -4.30462 136 4PX 0.01983 0.01887 -0.00339 -0.00017 137 4PY 0.01697 0.01385 0.01031 -0.00962 138 4PZ 0.01835 0.00092 -0.00018 -0.00126 139 5PX 0.18177 0.10216 0.10783 -0.84011 140 5PY 0.26214 0.17653 -0.48568 -0.49602 141 5PZ 0.05217 0.15968 -0.02727 -0.44429 142 6PX 0.28900 0.39593 -0.17097 -1.01379 143 6PY -0.45241 -0.24863 -0.69688 -0.02285 144 6PZ 0.31657 -0.18600 -0.15871 -0.49183 145 7D 0 0.00787 0.00616 -0.00559 0.00304 146 7D+1 -0.00152 -0.02041 0.01502 -0.00084 147 7D-1 -0.03178 0.03753 -0.00884 0.00710 148 7D+2 -0.01186 0.00883 0.02359 -0.00133 149 7D-2 0.00850 -0.01711 -0.01683 0.01646 150 8D 0 -0.03536 -0.03139 0.02406 -0.01107 151 8D+1 0.01526 0.07565 -0.05316 -0.01106 152 8D-1 0.12429 -0.12501 0.03852 -0.05151 153 8D+2 0.03194 -0.03653 -0.08180 -0.00191 154 8D-2 -0.01371 0.07304 0.07851 -0.11558 155 8 Cu 1S -0.06569 0.69408 -1.05137 -1.27432 156 2S -0.12447 1.32241 -1.76397 -2.02445 157 3S 0.20918 -2.02437 6.26476 2.67502 158 4PX -0.02396 0.01076 -0.04563 -0.06733 159 4PY -0.01485 -0.01119 -0.02822 0.02161 160 4PZ -0.03848 -0.00732 0.03785 0.03044 161 5PX 0.37500 0.31594 0.90316 -0.61645 162 5PY 0.25201 0.25759 -0.25741 0.52578 163 5PZ 0.70243 -0.18695 -0.42000 0.14326 164 6PX -0.90984 -0.71255 1.17342 0.70767 165 6PY -0.58559 -0.95482 -0.29841 -0.19512 166 6PZ -1.74057 0.55741 -0.56248 -0.34136 167 7D 0 0.03543 0.00848 0.00383 -0.00868 168 7D+1 -0.05937 0.03062 0.00474 -0.01227 169 7D-1 0.05158 0.03025 0.01002 -0.00110 170 7D+2 -0.05754 -0.01360 0.00708 0.00558 171 7D-2 0.00114 -0.02081 -0.00274 -0.01017 172 8D 0 -0.12494 -0.02597 -0.03143 0.07200 173 8D+1 0.21174 -0.11360 -0.02451 0.10169 174 8D-1 -0.18474 -0.10798 -0.03063 -0.00668 175 8D+2 0.20452 0.05529 -0.02385 -0.06089 176 8D-2 -0.00610 0.08216 -0.02110 0.09632 177 9 C 1S 0.00012 -0.00047 0.01832 -0.04740 178 2S 0.00609 -0.02907 0.51235 -0.87798 179 3S -0.03732 0.17402 -1.50965 4.08313 180 4PX 0.02691 0.06167 0.01485 -0.07748 181 4PY 0.02229 0.01727 -0.03008 0.14552 182 4PZ 0.05959 -0.03414 0.00369 -0.01522 183 5PX -0.25570 -0.51704 1.25325 -2.03367 184 5PY -0.19235 -0.24519 -2.43496 3.94014 185 5PZ -0.55327 0.32102 0.28199 -0.45710 186 10 O 1S 0.00028 -0.00147 -0.00271 -0.01167 187 2S -0.00985 0.05255 0.63863 -0.50631 188 3S 0.02314 -0.12450 -1.82171 1.84652 189 4PX -0.04039 -0.08166 0.05352 -0.09568 190 4PY -0.03033 -0.03771 -0.09426 0.17845 191 4PZ -0.08752 0.05051 0.00803 -0.01895 192 5PX 0.14328 0.31107 -0.05965 0.26560 193 5PY 0.11580 0.10506 0.06285 -0.45646 194 5PZ 0.31598 -0.17872 0.00660 0.03993 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 2.00808 2 2S 0.01173 0.30095 3 3S 0.03924 0.05491 0.67392 4 4PX 0.00360 0.01790 -0.06363 1.99698 5 4PY 0.00425 0.02306 -0.11643 -0.00276 1.99608 6 4PZ 0.00223 0.01136 -0.04606 -0.00098 -0.00157 7 5PX -0.00446 -0.02910 -0.10188 0.02955 0.01683 8 5PY -0.00663 -0.03125 -0.09362 0.01447 0.04666 9 5PZ -0.00301 -0.01755 -0.05950 0.00688 0.01166 10 6PX -0.00549 0.02964 -0.04589 -0.03623 0.02999 11 6PY -0.00686 0.03145 -0.05400 0.02654 -0.01948 12 6PZ -0.00348 0.01801 -0.02752 0.01279 0.01890 13 7D 0 -0.00006 -0.00570 -0.04155 0.00209 -0.00117 14 7D+1 -0.00034 0.01018 0.08023 -0.00263 0.00380 15 7D-1 -0.00017 0.01116 0.11137 0.00316 -0.00024 16 7D+2 -0.00053 0.00013 -0.01029 -0.00420 0.00467 17 7D-2 -0.00056 0.01972 0.20126 0.00121 -0.00206 18 8D 0 -0.00040 -0.00248 -0.01579 0.00072 0.00119 19 8D+1 0.00008 0.00486 0.02800 -0.00081 0.00067 20 8D-1 0.00015 0.00532 0.03829 0.00041 -0.00122 21 8D+2 -0.00055 0.00041 -0.00495 -0.00155 0.00342 22 8D-2 -0.00011 0.00964 0.06777 -0.00034 -0.00135 23 2 Cu 1S -0.00226 -0.00663 -0.00556 -0.00143 0.00213 24 2S -0.00573 0.14454 -0.09638 -0.02739 0.02276 25 3S -0.00998 0.08087 -0.17907 -0.01025 0.02157 26 4PX 0.00126 0.01440 0.02294 0.00028 0.00069 27 4PY 0.00026 -0.00488 -0.02474 -0.00237 0.00131 28 4PZ -0.00097 -0.01635 -0.06107 -0.00133 -0.00111 29 5PX 0.00189 -0.01968 0.03195 -0.00354 -0.00135 30 5PY -0.00184 0.01688 -0.02100 0.00398 0.00127 31 5PZ -0.00212 0.03253 -0.02595 0.00085 0.00990 32 6PX 0.00282 -0.00075 0.03173 0.00945 -0.00820 33 6PY 0.00089 -0.01344 0.00211 0.01243 0.00410 34 6PZ -0.00153 -0.00071 -0.04112 0.01311 -0.00708 35 7D 0 0.00266 0.02383 0.10811 -0.01575 0.01022 36 7D+1 -0.00133 -0.03189 -0.22222 0.00690 -0.01373 37 7D-1 0.00344 0.06071 0.20752 -0.01910 -0.00152 38 7D+2 -0.00213 -0.01468 0.02105 0.00779 0.00767 39 7D-2 -0.00104 -0.01890 -0.13777 0.00561 -0.00241 40 8D 0 0.00122 0.00784 0.03641 -0.00450 0.00345 41 8D+1 -0.00092 -0.01287 -0.07588 -0.00077 -0.00349 42 8D-1 0.00143 0.01992 0.06909 -0.00469 -0.00181 43 8D+2 -0.00070 -0.00332 0.00703 0.00309 0.00289 44 8D-2 -0.00052 -0.00653 -0.04565 -0.00020 0.00008 45 3 Cu 1S -0.00389 -0.01003 0.00198 0.00189 0.00127 46 2S -0.01002 0.07384 -0.09241 0.01321 0.00397 47 3S 0.00201 -0.09269 0.01851 0.02123 0.02078 48 4PX -0.00199 -0.02172 0.00368 0.00453 -0.00242 49 4PY -0.00145 -0.02055 0.00833 -0.00207 0.00413 50 4PZ -0.00327 -0.02419 -0.02834 -0.00161 -0.00062 51 5PX -0.00163 0.03423 -0.01078 -0.00913 0.00991 52 5PY -0.00148 0.04393 -0.00831 0.00836 -0.00683 53 5PZ -0.00324 0.02128 -0.01480 0.01073 0.00765 54 6PX -0.00096 -0.01314 -0.03750 0.01960 -0.01241 55 6PY -0.00135 0.00893 -0.03744 -0.01493 0.00694 56 6PZ 0.00095 -0.02273 -0.00532 -0.00529 0.00639 57 7D 0 -0.00247 0.01252 0.14173 0.01559 0.01103 58 7D+1 0.00034 0.03822 0.24932 0.00754 0.00820 59 7D-1 0.00033 0.02452 0.20476 0.00913 0.00085 60 7D+2 -0.00158 -0.01699 0.03754 -0.00236 0.00682 61 7D-2 0.00316 0.05171 0.12134 -0.00078 -0.00558 62 8D 0 -0.00090 0.00435 0.04764 0.00463 0.00331 63 8D+1 0.00023 0.01231 0.08559 0.00031 0.00237 64 8D-1 0.00023 0.00735 0.06835 0.00241 -0.00082 65 8D+2 -0.00050 -0.00619 0.01127 -0.00198 0.00263 66 8D-2 0.00099 0.01736 0.04008 -0.00075 -0.00206 67 4 Cu 1S -0.00213 -0.00616 -0.00416 0.00390 -0.00112 68 2S -0.00478 0.13137 -0.01292 0.04337 -0.02910 69 3S -0.01059 0.06265 -0.19244 0.02537 -0.00357 70 4PX -0.00050 -0.01557 -0.06506 0.00141 -0.00218 71 4PY 0.00083 0.01271 0.01187 0.00169 -0.00015 72 4PZ -0.00011 -0.00518 -0.02770 0.00008 -0.00126 73 5PX -0.00288 0.02895 -0.03807 0.00524 0.00410 74 5PY 0.00196 -0.01187 0.03448 -0.00342 -0.00280 75 5PZ -0.00101 0.01133 -0.01204 0.00593 0.00276 76 6PX -0.00103 0.00171 -0.03509 -0.00879 0.01535 77 6PY 0.00333 -0.00931 0.05783 -0.00675 0.00841 78 6PZ 0.00003 -0.00046 -0.00829 -0.01121 0.00611 79 7D 0 -0.00074 -0.02651 -0.11494 -0.00713 0.00573 80 7D+1 0.00343 0.04800 0.14792 0.01487 -0.01415 81 7D-1 -0.00038 -0.00885 -0.08591 -0.01121 0.00136 82 7D+2 0.00490 0.04836 0.14714 0.00707 -0.02137 83 7D-2 -0.00015 -0.02535 -0.22521 -0.02371 0.00275 84 8D 0 -0.00040 -0.00934 -0.03952 -0.00052 0.00092 85 8D+1 0.00141 0.01587 0.04962 0.00331 -0.00367 86 8D-1 -0.00022 -0.00340 -0.02919 -0.00321 -0.00076 87 8D+2 0.00192 0.01555 0.04825 0.00007 -0.00645 88 8D-2 -0.00028 -0.00989 -0.07726 -0.00570 -0.00204 89 5 Cu 1S -0.00226 -0.00662 -0.00541 0.00129 0.00301 90 2S -0.00573 0.14506 -0.09521 0.00491 0.03328 91 3S -0.01008 0.08159 -0.18166 0.00615 0.02776 92 4PX 0.00012 -0.00182 -0.02686 0.00127 0.00009 93 4PY -0.00013 -0.01021 -0.04114 -0.00094 0.00148 94 4PZ 0.00160 0.01975 0.04995 0.00022 0.00143 95 5PX -0.00010 0.00903 0.00444 -0.00540 0.00521 96 5PY -0.00245 0.02597 -0.02979 0.00730 0.00457 97 5PZ 0.00230 -0.03099 0.03539 -0.00217 -0.00711 98 6PX 0.00065 0.00018 -0.00912 0.01035 -0.01256 99 6PY 0.00023 -0.01324 -0.01188 -0.00325 -0.00267 100 6PZ 0.00326 -0.00313 0.04988 -0.00305 -0.00214 101 7D 0 -0.00076 0.00062 0.10394 0.00625 0.01618 102 7D+1 -0.00265 -0.01731 -0.06326 0.00960 -0.00768 103 7D-1 -0.00295 -0.05599 -0.29710 -0.00643 -0.01716 104 7D+2 -0.00213 -0.03604 -0.12520 -0.00479 -0.00154 105 7D-2 0.00233 0.03336 0.06458 -0.00989 0.00076 106 8D 0 0.00004 0.00263 0.03627 0.00188 0.00465 107 8D+1 -0.00114 -0.00523 -0.02160 0.00409 -0.00210 108 8D-1 -0.00148 -0.01966 -0.09939 -0.00212 -0.00309 109 8D+2 -0.00091 -0.01208 -0.04249 -0.00202 0.00108 110 8D-2 0.00092 0.01057 0.02160 -0.00456 -0.00031 111 6 Cu 1S -0.00320 -0.00551 -0.00724 -0.00112 0.00231 112 2S -0.00811 0.05852 -0.09702 -0.00991 0.03014 113 3S -0.00467 -0.04642 -0.15234 0.01897 0.02480 114 4PX -0.00046 -0.01207 -0.00811 0.00220 0.00216 115 4PY -0.00188 -0.03708 -0.00116 0.00131 -0.00420 116 4PZ -0.00048 -0.01078 -0.00434 -0.00156 -0.00049 117 5PX 0.00061 0.04655 0.04844 -0.00921 -0.00512 118 5PY -0.00894 0.04428 -0.16053 0.00133 0.03921 119 5PZ -0.00100 0.02756 0.00028 0.00483 0.00607 120 6PX -0.00024 -0.01930 0.02796 0.00724 0.00378 121 6PY -0.00103 -0.00855 -0.02461 0.00158 0.00465 122 6PZ -0.00018 -0.01098 0.00973 -0.00966 -0.00230 123 7D 0 -0.00046 -0.03823 -0.06573 0.00353 -0.01391 124 7D+1 0.00169 0.02166 0.01673 -0.00390 0.00100 125 7D-1 0.00121 0.01978 0.06662 -0.00004 0.00612 126 7D+2 0.00127 -0.03336 -0.12067 0.00044 -0.02207 127 7D-2 0.00252 0.00868 0.06601 -0.00613 -0.00475 128 8D 0 0.00015 -0.01292 -0.02280 0.00120 -0.00338 129 8D+1 0.00058 0.00768 0.00560 -0.00147 0.00090 130 8D-1 0.00033 0.00515 0.02280 0.00033 0.00171 131 8D+2 0.00094 -0.00974 -0.04176 -0.00047 -0.00450 132 8D-2 0.00101 0.00014 0.02227 -0.00288 -0.00117 133 7 Cu 1S 0.00082 -0.00184 0.00361 -0.00099 -0.00075 134 2S -0.00235 -0.12228 -0.06709 0.00461 0.01019 135 3S -0.00598 0.00711 -0.02299 -0.01317 -0.00756 136 4PX 0.00211 0.00298 0.01466 0.00099 -0.00167 137 4PY 0.00325 0.00217 0.01472 -0.00164 -0.00021 138 4PZ 0.00142 0.00164 0.00894 -0.00107 -0.00119 139 5PX -0.00134 0.00335 -0.03203 -0.00582 0.00209 140 5PY -0.00128 0.00930 -0.03890 0.00005 -0.00486 141 5PZ -0.00079 0.00286 -0.02004 0.00076 0.00132 142 6PX 0.00036 0.02562 0.03834 -0.00533 0.00061 143 6PY -0.00049 0.02873 0.01491 0.00076 -0.00582 144 6PZ 0.00005 0.01605 0.01951 0.00017 0.00035 145 7D 0 0.00164 0.00106 0.08923 -0.00218 -0.00222 146 7D+1 -0.00200 -0.00023 -0.10714 0.00191 -0.00097 147 7D-1 -0.00254 -0.01046 -0.10466 -0.00107 0.00042 148 7D+2 0.00091 0.00900 0.03190 0.00362 -0.00418 149 7D-2 -0.00397 -0.01906 -0.15298 0.00438 0.00070 150 8D 0 0.00056 0.00205 0.03239 -0.00061 -0.00077 151 8D+1 -0.00074 -0.00167 -0.03854 0.00038 -0.00056 152 8D-1 -0.00079 -0.00584 -0.03778 -0.00089 -0.00019 153 8D+2 0.00015 0.00456 0.01198 0.00184 -0.00141 154 8D-2 -0.00122 -0.00983 -0.05495 0.00104 -0.00033 155 8 Cu 1S -0.00391 -0.01004 0.00201 0.00364 0.00187 156 2S -0.01002 0.07429 -0.09140 0.03492 0.01101 157 3S 0.00199 -0.09217 0.01675 0.01345 0.01815 158 4PX -0.00361 -0.03016 -0.01946 0.00209 -0.00249 159 4PY -0.00194 -0.02320 0.00101 -0.00159 0.00449 160 4PZ 0.00027 -0.00554 0.02271 0.00156 -0.00116 161 5PX -0.00330 0.03387 -0.01739 0.00211 0.01332 162 5PY -0.00201 0.04378 -0.01010 0.01057 -0.00617 163 5PZ 0.00049 0.02218 -0.00048 -0.00345 0.00346 164 6PX 0.00018 -0.02610 -0.02587 0.00280 -0.00688 165 6PY -0.00103 0.00431 -0.03151 -0.01136 0.01180 166 6PZ -0.00167 0.00688 -0.03271 0.00680 -0.01389 167 7D 0 -0.00032 -0.02756 -0.18883 -0.01516 -0.00684 168 7D+1 0.00154 -0.00427 -0.00677 -0.00693 -0.00339 169 7D-1 0.00319 0.03312 -0.01825 -0.00200 -0.00564 170 7D+2 -0.00194 0.00774 0.15469 0.01365 0.01557 171 7D-2 0.00150 0.05708 0.28363 0.02395 0.00530 172 8D 0 -0.00025 -0.00878 -0.06554 -0.00245 -0.00121 173 8D+1 0.00062 -0.00209 -0.00297 -0.00196 -0.00066 174 8D-1 0.00099 0.01159 -0.00547 0.00046 -0.00114 175 8D+2 -0.00063 0.00233 0.05217 0.00128 0.00500 176 8D-2 0.00053 0.01854 0.09472 0.00511 0.00019 177 9 C 1S -0.00081 0.00788 -0.02312 -0.00096 0.00328 178 2S 0.00318 -0.01556 0.06538 0.00175 -0.00878 179 3S 0.00195 -0.02626 0.06067 0.00781 -0.00656 180 4PX -0.00066 0.03959 -0.07488 -0.00463 0.00334 181 4PY 0.00067 -0.00344 0.08320 0.00029 -0.00647 182 4PZ -0.00025 0.01836 -0.02879 0.00163 0.00255 183 5PX 0.00040 0.02029 -0.00313 -0.00266 -0.00595 184 5PY 0.00118 -0.00589 -0.01175 0.00230 -0.00077 185 5PZ 0.00035 0.00875 -0.00328 0.00036 -0.00244 186 10 O 1S -0.00015 -0.00167 -0.01320 0.00027 -0.00077 187 2S -0.00005 0.00541 0.02183 -0.00087 0.00202 188 3S -0.00042 -0.00282 0.03638 -0.00062 0.00388 189 4PX -0.00040 -0.03510 0.04095 0.00420 -0.00150 190 4PY 0.00119 -0.00574 -0.07616 0.00008 0.00421 191 4PZ 0.00004 -0.01765 0.00989 -0.00177 -0.00195 192 5PX -0.00017 -0.02111 0.01372 0.00235 0.00175 193 5PY -0.00003 -0.00691 -0.01234 -0.00002 0.00207 194 5PZ -0.00006 -0.01082 0.00481 -0.00117 0.00011 6 7 8 9 10 6 4PZ 1.99758 7 5PX 0.00725 0.08835 8 5PY 0.01069 -0.01320 0.07678 9 5PZ 0.02383 -0.00264 -0.00789 0.08772 10 6PX 0.01346 0.01541 0.00336 -0.00145 0.07652 11 6PY 0.01735 0.00165 0.00798 -0.00126 -0.03163 12 6PZ -0.04754 -0.00186 -0.00060 0.01887 -0.01435 13 7D 0 -0.00194 -0.04463 -0.00777 0.02806 -0.07195 14 7D+1 -0.00154 0.05974 -0.04320 0.03086 0.10069 15 7D-1 -0.00397 -0.04428 0.00792 0.09974 -0.08268 16 7D+2 -0.00129 0.06484 -0.08959 0.02379 0.09546 17 7D-2 0.00301 0.01802 0.03113 -0.04603 0.02324 18 8D 0 -0.00068 -0.01413 -0.00196 0.00924 -0.02428 19 8D+1 -0.00108 0.01922 -0.01476 0.00949 0.03419 20 8D-1 -0.00104 -0.01513 0.00172 0.03259 -0.02754 21 8D+2 0.00015 0.02130 -0.02903 0.00811 0.03133 22 8D-2 0.00033 0.00517 0.00893 -0.01567 0.00753 23 2 Cu 1S 0.00332 -0.00004 0.00248 0.00190 -0.00267 24 2S 0.03482 0.06732 -0.02574 -0.05851 0.01824 25 3S 0.02111 0.02167 0.00890 0.01510 -0.02316 26 4PX 0.00136 0.00242 -0.00500 -0.00969 0.00075 27 4PY 0.00101 0.00784 -0.00782 0.00234 0.00305 28 4PZ 0.00182 -0.00110 0.01171 -0.00071 -0.00902 29 5PX -0.00512 0.00357 -0.00338 -0.00169 0.01597 30 5PY 0.00627 -0.00868 0.00861 0.00577 0.00222 31 5PZ -0.00044 -0.00746 -0.00087 0.01368 -0.00245 32 6PX -0.00293 0.00071 -0.00553 -0.00760 -0.01828 33 6PY -0.01767 -0.00638 0.00229 0.00495 -0.01204 34 6PZ -0.00110 0.00405 0.00378 0.00649 -0.01839 35 7D 0 0.00168 0.07314 -0.07342 0.00951 0.01082 36 7D+1 -0.02018 -0.00147 0.04166 0.08881 0.09151 37 7D-1 0.01582 0.08260 -0.03205 -0.09054 -0.04249 38 7D+2 0.00222 -0.03328 -0.03825 0.02924 0.03949 39 7D-2 -0.01682 -0.00407 0.02277 0.06965 0.04011 40 8D 0 -0.00190 0.02421 -0.02457 0.00329 0.00375 41 8D+1 -0.00384 -0.00076 0.01451 0.03087 0.03133 42 8D-1 0.00293 0.02757 -0.01109 -0.03018 -0.01423 43 8D+2 0.00040 -0.01026 -0.01342 0.00938 0.01272 44 8D-2 -0.00473 -0.00167 0.00751 0.02323 0.01364 45 3 Cu 1S 0.00340 0.00208 0.00112 0.00314 -0.00085 46 2S 0.03592 -0.01154 0.01187 -0.05735 0.00760 47 3S 0.00206 0.00811 0.00503 0.01763 -0.00459 48 4PX -0.00078 -0.01127 0.00513 0.00704 0.01837 49 4PY 0.00057 0.00503 -0.01146 -0.00074 -0.01471 50 4PZ 0.00160 0.01056 0.00376 0.00669 -0.00618 51 5PX 0.00663 0.01420 -0.00609 -0.00767 0.02353 52 5PY 0.00394 -0.00869 0.01691 -0.00658 0.00169 53 5PZ -0.00008 -0.00250 0.00152 0.00422 0.00013 54 6PX -0.00835 0.02384 -0.00062 0.00433 -0.01758 55 6PY 0.00125 -0.00309 0.00824 0.01765 0.02629 56 6PZ -0.00102 0.00231 0.00401 0.02056 0.00674 57 7D 0 0.01129 -0.02867 -0.04660 -0.04564 -0.01062 58 7D+1 0.02134 -0.07429 -0.03262 -0.07964 0.01294 59 7D-1 0.01297 -0.03425 -0.06046 -0.06656 -0.04084 60 7D+2 0.00408 -0.01594 -0.02329 -0.00324 -0.02815 61 7D-2 0.01298 -0.00478 -0.00269 -0.05803 -0.01623 62 8D 0 0.00077 -0.00902 -0.01563 -0.01624 -0.00285 63 8D+1 0.00404 -0.02593 -0.01069 -0.02684 0.00314 64 8D-1 0.00178 -0.01105 -0.02080 -0.02236 -0.01340 65 8D+2 0.00063 -0.00551 -0.00738 -0.00075 -0.00955 66 8D-2 0.00421 -0.00150 -0.00101 -0.01987 -0.00501 67 4 Cu 1S 0.00160 0.00266 0.00033 0.00125 0.00133 68 2S 0.01534 -0.07989 0.06788 -0.02603 0.01683 69 3S 0.01104 0.02072 0.03125 0.01415 0.03709 70 4PX -0.00048 0.00413 0.00402 0.00642 0.02158 71 4PY 0.00048 -0.00967 0.00283 -0.00265 0.00436 72 4PZ 0.00162 0.00442 0.00354 -0.00633 0.01644 73 5PX 0.00704 0.01589 -0.00860 0.00263 0.01382 74 5PY -0.00065 -0.00408 0.00064 -0.00290 -0.00816 75 5PZ -0.00591 0.00327 -0.00491 0.00813 0.00004 76 6PX -0.00788 0.00634 0.00108 0.00149 0.01114 77 6PY -0.00383 -0.01257 -0.00280 -0.00647 0.00900 78 6PZ 0.00957 -0.00037 -0.00043 0.00327 0.02245 79 7D 0 -0.01177 0.02196 -0.02928 0.08429 -0.06393 80 7D+1 -0.00661 -0.10096 0.06238 0.04355 -0.02028 81 7D-1 0.00121 0.03701 0.00566 0.01091 -0.05162 82 7D+2 0.00702 -0.05577 0.09161 -0.05727 0.04209 83 7D-2 -0.01068 0.09582 0.01828 0.03127 0.00082 84 8D 0 -0.00428 0.00802 -0.00983 0.02856 -0.02157 85 8D+1 -0.00406 -0.03384 0.02048 0.01441 -0.00706 86 8D-1 0.00116 0.01236 0.00172 0.00408 -0.01731 87 8D+2 0.00219 -0.01798 0.03004 -0.01885 0.01387 88 8D-2 -0.00305 0.03309 0.00572 0.01066 -0.00057 89 5 Cu 1S -0.00263 0.00109 0.00274 -0.00063 -0.00068 90 2S -0.03670 0.00476 -0.04666 0.08038 0.01747 91 3S -0.01554 0.02525 0.00941 0.00836 0.00516 92 4PX -0.00187 -0.00604 0.00409 0.00607 -0.00294 93 4PY -0.00252 0.00748 -0.00389 0.00224 0.01349 94 4PZ 0.00068 -0.00022 -0.01444 0.00392 0.00265 95 5PX 0.00272 0.00510 -0.00145 -0.00777 0.01021 96 5PY 0.00012 -0.00136 0.01147 -0.01155 0.00349 97 5PZ -0.00216 -0.00286 -0.00249 0.00955 -0.00326 98 6PX 0.00866 0.00232 -0.00181 0.00302 -0.02559 99 6PY 0.02177 0.00117 0.00636 -0.00689 0.01584 100 6PZ 0.00463 -0.00798 -0.00746 0.00138 0.00747 101 7D 0 0.00049 -0.02422 -0.04135 -0.02247 -0.01282 102 7D+1 0.00831 -0.04106 0.04347 -0.03310 0.00322 103 7D-1 0.02761 0.03241 0.10348 -0.09313 -0.01570 104 7D+2 0.01553 0.06390 0.00256 -0.08285 0.14309 105 7D-2 -0.00914 0.04973 -0.03517 0.05226 0.04621 106 8D 0 0.00256 -0.00854 -0.01481 -0.00665 -0.00386 107 8D+1 0.00139 -0.01341 0.01412 -0.01064 0.00094 108 8D-1 0.00488 0.01071 0.03520 -0.03157 -0.00526 109 8D+2 0.00371 0.02187 0.00088 -0.02770 0.04806 110 8D-2 -0.00226 0.01656 -0.01198 0.01709 0.01559 111 6 Cu 1S -0.00016 0.00057 0.00712 0.00129 0.00183 112 2S 0.00012 0.02688 -0.03168 0.00708 0.00993 113 3S 0.01218 0.00107 0.06437 0.00982 0.01057 114 4PX -0.00144 -0.00430 -0.00289 0.00403 0.00297 115 4PY -0.00090 -0.00660 0.01891 0.00181 -0.00199 116 4PZ 0.00529 0.00350 0.00360 -0.01213 -0.00903 117 5PX 0.00400 0.00601 -0.00555 -0.00845 0.00913 118 5PY 0.00927 0.03192 0.00516 0.01239 0.01488 119 5PZ -0.01659 -0.00291 -0.00530 0.02020 -0.00680 120 6PX -0.00977 -0.01209 -0.00306 -0.00234 0.00757 121 6PY -0.00310 -0.00320 0.00440 0.00007 0.00536 122 6PZ 0.02526 -0.00296 0.00141 -0.00820 0.02678 123 7D 0 -0.00262 -0.01305 0.05403 0.00021 -0.01280 124 7D+1 -0.00119 0.01574 -0.00866 0.00893 0.03096 125 7D-1 -0.00751 0.00698 -0.03116 -0.01490 -0.01576 126 7D+2 -0.00421 0.00821 0.08868 0.01376 0.05909 127 7D-2 0.00047 -0.00440 -0.01144 0.00188 -0.04575 128 8D 0 -0.00140 -0.00403 0.01807 0.00047 -0.00455 129 8D+1 -0.00065 0.00484 -0.00299 0.00358 0.01058 130 8D-1 -0.00365 0.00276 -0.01004 -0.00676 -0.00481 131 8D+2 -0.00127 0.00355 0.02974 0.00433 0.02045 132 8D-2 0.00049 -0.00202 -0.00380 0.00123 -0.01504 133 7 Cu 1S -0.00055 -0.00031 -0.00016 -0.00016 0.00001 134 2S 0.00354 -0.00364 -0.01054 -0.00314 -0.02279 135 3S -0.00696 -0.00422 -0.02237 -0.00515 -0.00955 136 4PX -0.00108 -0.00677 -0.00040 -0.00080 0.00800 137 4PY -0.00118 -0.00108 -0.00380 -0.00035 -0.00798 138 4PZ 0.00217 -0.00090 -0.00005 -0.00556 -0.00383 139 5PX 0.00108 0.01659 -0.00260 -0.00209 0.00392 140 5PY 0.00039 -0.00176 0.01307 -0.00180 0.00397 141 5PZ -0.00692 -0.00196 -0.00222 0.01912 0.00199 142 6PX 0.00014 -0.01689 -0.00746 -0.00400 0.00945 143 6PY 0.00036 0.00200 -0.00781 0.00134 -0.00771 144 6PZ -0.00542 -0.00262 -0.00319 -0.01198 -0.00776 145 7D 0 0.00349 -0.00587 -0.01517 -0.01999 -0.05127 146 7D+1 0.00347 0.00824 0.03276 0.00060 0.08672 147 7D-1 0.00581 0.01962 0.02416 -0.00914 -0.01978 148 7D+2 0.00017 -0.01755 0.01154 -0.00405 0.01359 149 7D-2 -0.00149 0.00867 0.03561 0.02097 0.00479 150 8D 0 0.00173 -0.00253 -0.00561 -0.00694 -0.01697 151 8D+1 0.00142 0.00345 0.01138 0.00053 0.02900 152 8D-1 0.00199 0.00698 0.00858 -0.00242 -0.00644 153 8D+2 0.00015 -0.00596 0.00337 -0.00140 0.00479 154 8D-2 -0.00103 0.00376 0.01259 0.00733 0.00174 155 8 Cu 1S -0.00045 0.00358 0.00159 -0.00021 0.00048 156 2S -0.01210 -0.05137 -0.00138 0.03080 0.01125 157 3S 0.01926 0.01819 0.00796 -0.00407 0.03571 158 4PX 0.00054 0.00615 0.00961 -0.00460 0.00256 159 4PY -0.00177 0.00691 -0.01132 0.00368 -0.01149 160 4PZ 0.00364 -0.00853 0.00035 -0.01094 0.00604 161 5PX 0.00127 0.00534 -0.00583 0.00597 0.02550 162 5PY 0.00520 -0.01227 0.01669 -0.00068 0.01086 163 5PZ -0.01198 -0.00046 -0.00473 0.01334 0.00821 164 6PX 0.01101 0.02390 0.00337 0.00338 -0.00994 165 6PY -0.01169 0.01130 0.01449 -0.01561 -0.00072 166 6PZ 0.01106 0.00622 -0.00423 0.01437 -0.02708 167 7D 0 0.00172 0.07874 0.03398 0.01226 -0.02411 168 7D+1 -0.00891 0.00117 0.00815 -0.00312 0.00184 169 7D-1 -0.00868 -0.00473 0.03844 0.02356 0.01379 170 7D+2 -0.00195 -0.06271 -0.03755 -0.01778 0.00190 171 7D-2 -0.00598 -0.09806 -0.07810 0.02078 -0.01036 172 8D 0 0.00004 0.02690 0.01139 0.00466 -0.00742 173 8D+1 -0.00405 0.00064 0.00313 -0.00198 -0.00048 174 8D-1 -0.00382 -0.00206 0.01305 0.00765 0.00362 175 8D+2 -0.00045 -0.02162 -0.01204 -0.00606 0.00089 176 8D-2 -0.00118 -0.03299 -0.02678 0.00759 -0.00409 177 9 C 1S 0.00003 0.00307 -0.00158 0.00135 0.00294 178 2S -0.00048 -0.00896 -0.00066 -0.00466 -0.00816 179 3S 0.00275 -0.00877 0.01153 -0.00221 -0.01096 180 4PX 0.00257 0.01493 0.00649 -0.00137 -0.00596 181 4PY 0.00015 -0.00454 0.00135 -0.00368 -0.00911 182 4PZ -0.00778 -0.00144 0.00012 0.01805 -0.00133 183 5PX -0.00067 0.00431 0.00017 -0.00401 0.00271 184 5PY 0.00133 0.00187 0.00908 0.00057 -0.00086 185 5PZ -0.00330 -0.00347 -0.00084 0.01129 -0.00078 186 10 O 1S 0.00000 -0.00253 0.00558 -0.00034 -0.00166 187 2S -0.00007 0.00609 -0.01235 0.00096 0.00347 188 3S 0.00033 0.00474 -0.01072 0.00057 0.00457 189 4PX -0.00247 -0.01218 -0.00697 0.00432 -0.04615 190 4PY -0.00024 0.00154 -0.00275 0.00196 -0.02478 191 4PZ 0.00778 0.00386 0.00082 -0.02105 -0.01081 192 5PX -0.00114 -0.00683 -0.00409 0.00368 -0.02161 193 5PY -0.00023 -0.00189 -0.00360 0.00013 -0.01070 194 5PZ 0.00477 0.00325 0.00040 -0.01425 -0.00459 11 12 13 14 15 11 6PY 0.05766 12 6PZ -0.02036 0.08822 13 7D 0 0.01993 0.04081 1.48677 14 7D+1 -0.07946 0.03396 -0.00339 1.49207 15 7D-1 -0.00800 0.17687 0.00711 0.00238 1.50318 16 7D+2 -0.10899 0.05194 -0.00314 0.01124 -0.00250 17 7D-2 0.04519 -0.08569 -0.00466 -0.00022 -0.00119 18 8D 0 0.00736 0.01285 0.48554 -0.00158 0.00195 19 8D+1 -0.02649 0.01080 -0.00164 0.48829 0.00139 20 8D-1 -0.00263 0.05923 0.00215 0.00118 0.49139 21 8D+2 -0.03574 0.01765 -0.00273 0.00335 -0.00025 22 8D-2 0.01580 -0.02852 -0.00216 0.00059 0.00002 23 2 Cu 1S 0.00017 0.00165 0.00002 -0.00293 -0.00386 24 2S 0.02563 0.01194 0.00001 -0.05417 -0.00644 25 3S 0.02913 0.03364 0.05096 -0.21960 0.03884 26 4PX 0.00632 -0.00175 0.01575 -0.00558 0.01325 27 4PY 0.00738 0.01697 -0.01313 0.01623 0.00015 28 4PZ 0.01996 0.01038 0.00332 0.01651 -0.01732 29 5PX -0.00927 -0.01079 -0.05381 0.05155 -0.03911 30 5PY 0.00715 0.00077 0.02597 -0.06562 -0.00637 31 5PZ 0.00247 0.01683 0.00918 -0.06581 0.05884 32 6PX 0.01068 0.00014 0.02518 0.01050 0.02535 33 6PY -0.01468 0.03525 0.01300 0.02520 0.05198 34 6PZ 0.02257 -0.00686 0.01063 -0.03412 -0.01372 35 7D 0 -0.06200 0.08309 0.03517 0.01060 -0.00961 36 7D+1 -0.04714 0.02511 0.00177 -0.01050 0.03684 37 7D-1 -0.01508 0.03642 -0.01422 0.03034 0.00022 38 7D+2 -0.07412 0.08895 -0.01499 -0.02363 -0.02585 39 7D-2 -0.01112 -0.00988 0.03834 -0.00717 -0.00363 40 8D 0 -0.02095 0.02802 0.00421 0.00457 -0.00170 41 8D+1 -0.01599 0.00733 -0.00236 -0.00284 0.00815 42 8D-1 -0.00507 0.01203 -0.00629 0.00672 -0.00229 43 8D+2 -0.02443 0.03058 -0.00475 -0.00568 -0.00321 44 8D-2 -0.00412 -0.00326 0.00866 -0.00176 0.00082 45 3 Cu 1S -0.00127 0.00119 0.00297 -0.00002 -0.00298 46 2S 0.02324 0.01285 0.05342 0.04144 -0.00865 47 3S -0.01455 0.05100 0.22377 0.24431 0.15503 48 4PX -0.01325 -0.00876 -0.01502 -0.00611 -0.00978 49 4PY 0.00697 0.00116 -0.01248 -0.01074 0.00225 50 4PZ 0.00694 0.00016 -0.00523 -0.02098 -0.01812 51 5PX -0.00849 0.00719 0.04958 0.05189 0.01090 52 5PY 0.00641 0.01213 0.03844 0.02099 0.00005 53 5PZ 0.00574 0.02284 0.07320 0.09537 0.08233 54 6PX 0.02742 -0.01611 -0.01625 0.00091 -0.00426 55 6PY 0.00889 -0.03105 -0.03331 -0.02897 -0.02013 56 6PZ -0.01293 0.00493 0.03121 0.01630 0.01793 57 7D 0 0.02591 0.00031 0.02578 -0.03028 -0.02546 58 7D+1 -0.05165 0.01200 -0.02192 -0.01541 -0.02974 59 7D-1 -0.04018 0.01970 -0.01926 -0.02528 0.01058 60 7D+2 -0.00005 0.00857 -0.01209 0.02376 -0.02774 61 7D-2 0.00852 0.00977 -0.03226 -0.00084 0.01381 62 8D 0 0.00831 0.00097 0.00494 -0.00538 -0.00396 63 8D+1 -0.01684 0.00406 -0.00338 -0.00487 -0.00697 64 8D-1 -0.01370 0.00577 -0.00508 -0.00560 -0.00019 65 8D+2 0.00006 0.00322 -0.00293 0.00539 -0.00553 66 8D-2 0.00332 0.00163 -0.00735 -0.00091 0.00150 67 4 Cu 1S -0.00246 0.00023 0.00029 -0.00281 -0.00179 68 2S 0.00817 0.00866 -0.02120 -0.00506 -0.01131 69 3S -0.01625 0.01408 -0.09131 0.03098 -0.08452 70 4PX -0.00122 0.01573 0.00798 -0.01535 0.01096 71 4PY 0.00546 0.00485 -0.00295 0.00912 -0.00044 72 4PZ 0.00233 -0.00578 0.01175 0.00692 -0.00745 73 5PX -0.00067 0.00121 -0.03895 0.04331 -0.05341 74 5PY 0.00978 -0.00397 0.01228 -0.02834 0.01658 75 5PZ -0.00051 0.01091 -0.02266 -0.00877 0.03204 76 6PX -0.01439 0.01893 0.01284 0.00763 0.01592 77 6PY -0.01999 0.00651 0.00803 0.02883 0.01768 78 6PZ -0.00397 -0.02621 -0.01675 0.00491 -0.05479 79 7D 0 -0.00002 0.11449 -0.00697 0.02983 -0.01103 80 7D+1 -0.04250 0.09307 0.03149 0.01274 -0.01327 81 7D-1 0.01276 0.08663 -0.02314 -0.02303 0.00687 82 7D+2 -0.03745 -0.03436 -0.00373 -0.00357 0.02267 83 7D-2 0.06546 -0.06597 0.00382 0.03370 -0.00243 84 8D 0 0.00032 0.03834 -0.00245 0.00489 0.00034 85 8D+1 -0.01422 0.03130 0.00624 0.00016 0.00016 86 8D-1 0.00454 0.02837 -0.00702 -0.00611 0.00126 87 8D+2 -0.01211 -0.01177 0.00011 -0.00162 0.00408 88 8D-2 0.02261 -0.02212 0.00073 0.00854 -0.00038 89 5 Cu 1S 0.00095 -0.00304 0.00438 0.00035 -0.00055 90 2S 0.02535 0.01168 0.05821 0.01293 -0.03505 91 3S 0.03967 -0.03074 0.17330 -0.02259 -0.18715 92 4PX 0.01944 -0.00352 -0.00312 -0.01504 0.00909 93 4PY 0.01503 -0.00881 -0.01923 0.00794 0.01532 94 4PZ -0.00796 0.00615 -0.00238 -0.00501 -0.02336 95 5PX -0.00464 0.00187 0.00601 0.04816 -0.03404 96 5PY 0.00965 -0.00228 0.07203 -0.02472 -0.05401 97 5PZ -0.01268 0.01996 -0.01698 0.02816 0.10823 98 6PX 0.02497 -0.00657 0.00399 -0.04526 0.01650 99 6PY -0.00040 -0.03302 -0.03431 -0.00176 -0.04889 100 6PZ -0.00587 -0.01428 -0.04360 -0.00542 -0.01415 101 7D 0 0.00883 -0.03395 0.03873 -0.00268 0.01695 102 7D+1 -0.00215 0.01733 0.00156 0.02694 -0.01497 103 7D-1 0.00485 0.09207 0.01694 -0.01717 -0.03085 104 7D+2 -0.07963 -0.01442 0.02914 -0.00907 -0.00180 105 7D-2 -0.02886 -0.03456 -0.01736 -0.03015 0.01168 106 8D 0 0.00354 -0.01266 0.00739 -0.00183 0.00092 107 8D+1 -0.00039 0.00561 0.00168 0.00439 -0.00358 108 8D-1 0.00113 0.03134 0.00495 -0.00474 -0.00877 109 8D+2 -0.02660 -0.00483 0.00437 0.00094 -0.00325 110 8D-2 -0.01003 -0.01144 -0.00344 -0.00266 0.00307 111 6 Cu 1S -0.00109 0.00036 -0.00094 0.00121 -0.00078 112 2S 0.01284 0.00646 -0.04287 0.01761 0.00970 113 3S 0.02648 0.00587 -0.13896 0.00252 0.06178 114 4PX 0.00391 -0.00804 0.00379 -0.00009 -0.00133 115 4PY -0.00478 -0.00450 0.01598 -0.00324 -0.00715 116 4PZ -0.00189 0.01809 0.00315 -0.00336 0.00423 117 5PX -0.00121 -0.00899 -0.02043 0.01671 -0.01487 118 5PY 0.03832 0.00737 -0.11691 -0.00611 0.03123 119 5PZ 0.00021 0.02550 0.00672 0.02919 0.02842 120 6PX -0.02451 0.02217 0.00145 0.02533 0.01343 121 6PY -0.00289 0.00950 0.01138 -0.01003 -0.01030 122 6PZ -0.00496 -0.03733 -0.02342 -0.00482 -0.03115 123 7D 0 -0.00712 -0.00320 -0.01383 -0.00625 0.02260 124 7D+1 -0.01913 0.01862 -0.00207 -0.01698 0.00316 125 7D-1 0.01622 -0.02385 0.01769 0.00203 0.03825 126 7D+2 -0.04483 0.01187 0.00396 -0.00041 0.01555 127 7D-2 0.01095 -0.01001 0.00463 0.00821 0.00306 128 8D 0 -0.00249 -0.00078 -0.00317 -0.00161 0.00472 129 8D+1 -0.00690 0.00703 -0.00091 -0.00497 -0.00011 130 8D-1 0.00475 -0.00869 0.00387 0.00143 0.00710 131 8D+2 -0.01507 0.00371 0.00299 -0.00045 0.00304 132 8D-2 0.00199 -0.00328 0.00016 0.00159 0.00019 133 7 Cu 1S -0.00116 -0.00013 0.00169 -0.00252 -0.00338 134 2S -0.00610 -0.01030 0.00849 -0.01507 -0.02603 135 3S -0.00615 -0.00422 0.00744 -0.03374 -0.04227 136 4PX -0.00925 -0.00394 0.00125 -0.00117 0.00002 137 4PY 0.00445 -0.00502 0.00186 -0.00118 -0.00106 138 4PZ -0.00558 0.01150 -0.00089 -0.00143 -0.00314 139 5PX 0.00139 0.00174 -0.00579 0.00466 -0.01010 140 5PY 0.00143 0.00194 0.00465 -0.00786 -0.00608 141 5PZ 0.00068 0.00169 0.00310 -0.00045 0.01397 142 6PX -0.00834 -0.00731 0.00614 -0.01373 -0.00628 143 6PY 0.00657 -0.00621 -0.01551 -0.00444 -0.00023 144 6PZ -0.00619 0.01968 0.02136 0.01280 0.00181 145 7D 0 0.02803 -0.03479 -0.00136 0.00651 0.00628 146 7D+1 -0.02978 -0.01045 0.00495 -0.00342 -0.00018 147 7D-1 0.00965 0.08036 0.00682 -0.00108 -0.00668 148 7D+2 -0.04260 0.03349 -0.00241 0.00593 -0.00163 149 7D-2 0.05571 -0.02160 0.00386 -0.00678 -0.00589 150 8D 0 0.00907 -0.01168 0.00014 0.00263 0.00290 151 8D+1 -0.00968 -0.00341 0.00194 -0.00095 -0.00046 152 8D-1 0.00329 0.02657 0.00309 -0.00092 -0.00262 153 8D+2 -0.01427 0.01123 -0.00119 0.00256 -0.00054 154 8D-2 0.01842 -0.00702 0.00289 -0.00293 -0.00365 155 8 Cu 1S -0.00088 -0.00169 0.00056 -0.00365 0.00091 156 2S 0.02442 0.00355 -0.02119 -0.04161 0.01809 157 3S -0.00008 -0.03927 -0.17453 -0.08426 -0.05279 158 4PX -0.00701 0.00984 0.01484 0.00121 0.00354 159 4PY 0.01204 -0.01204 0.00830 0.00556 -0.00239 160 4PZ -0.01499 0.01131 -0.00520 0.01261 0.00229 161 5PX 0.00142 -0.00196 -0.06770 -0.01659 -0.02616 162 5PY 0.01190 -0.00929 -0.03612 -0.04237 0.00252 163 5PZ -0.01179 0.01480 0.02837 -0.01119 0.02542 164 6PX 0.00807 -0.00300 -0.02528 -0.01306 -0.02408 165 6PY -0.00745 0.03856 0.04181 0.02959 0.02060 166 6PZ 0.02507 0.01302 0.00157 0.00519 0.03857 167 7D 0 0.05521 0.00696 -0.03171 -0.01201 -0.00205 168 7D+1 -0.03023 -0.02726 -0.01812 0.03978 0.03067 169 7D-1 0.00443 0.02386 -0.00452 0.02958 -0.00131 170 7D+2 -0.00114 -0.00827 0.00749 -0.00351 0.00774 171 7D-2 -0.00911 -0.04643 0.00561 0.00811 0.00056 172 8D 0 0.01818 0.00311 -0.00951 -0.00255 -0.00028 173 8D+1 -0.00992 -0.00898 -0.00288 0.00716 0.00838 174 8D-1 0.00189 0.00854 0.00043 0.00595 -0.00116 175 8D+2 0.00008 -0.00360 0.00119 -0.00102 0.00066 176 8D-2 -0.00342 -0.01422 -0.00010 0.00013 0.00078 177 9 C 1S 0.00643 0.00149 -0.00365 0.00209 -0.00133 178 2S -0.01238 -0.00367 0.01107 -0.00395 0.00109 179 3S -0.01338 -0.00554 -0.00750 -0.02181 0.01942 180 4PX 0.03783 0.00680 -0.01904 0.00846 0.00248 181 4PY -0.01551 -0.00596 0.00264 -0.00050 0.00338 182 4PZ 0.01804 -0.00308 -0.00382 0.00698 0.01048 183 5PX 0.00442 0.00026 0.01326 0.00542 -0.00290 184 5PY 0.00248 -0.00028 -0.00536 -0.00191 0.00576 185 5PZ 0.00202 0.00385 -0.00034 -0.00601 0.00807 186 10 O 1S 0.00537 0.00072 0.00067 -0.00031 0.00051 187 2S -0.00910 -0.00110 -0.00187 0.00063 -0.00127 188 3S -0.01694 -0.00274 -0.00220 0.00268 -0.00423 189 4PX 0.02032 -0.00290 0.01526 -0.00659 -0.00144 190 4PY 0.04713 0.00252 0.00172 -0.00145 -0.00440 191 4PZ 0.02099 -0.03085 0.00294 -0.00686 -0.00731 192 5PX 0.00950 -0.00092 0.00415 -0.00563 -0.00033 193 5PY 0.01342 -0.00035 0.00108 0.00130 -0.00249 194 5PZ 0.00884 -0.01497 0.00140 -0.00150 -0.00689 16 17 18 19 20 16 7D+2 1.49728 17 7D-2 -0.00632 1.49981 18 8D 0 -0.00233 -0.00266 0.15877 19 8D+1 0.00312 0.00076 -0.00070 0.16002 20 8D-1 -0.00009 0.00025 0.00056 0.00060 0.16084 21 8D+2 0.48632 -0.00276 -0.00133 0.00091 0.00016 22 8D-2 -0.00226 0.49039 -0.00109 0.00049 0.00026 23 2 Cu 1S 0.00345 -0.00137 0.00029 -0.00142 -0.00087 24 2S 0.04310 -0.01712 -0.00047 -0.01786 -0.00238 25 3S 0.08334 -0.10656 0.01716 -0.07521 0.01315 26 4PX -0.00801 -0.00341 0.00432 -0.00001 0.00249 27 4PY -0.00826 -0.00258 -0.00309 0.00275 0.00316 28 4PZ -0.00439 0.01602 0.00363 0.00166 -0.00165 29 5PX 0.02506 0.03212 -0.01767 0.01786 -0.01287 30 5PY 0.01502 0.00270 0.00819 -0.02166 -0.00207 31 5PZ 0.03390 -0.06571 0.00353 -0.02157 0.01962 32 6PX -0.04333 0.01563 0.00876 0.00372 0.00872 33 6PY 0.00060 -0.03894 0.00355 0.00837 0.01756 34 6PZ -0.02850 0.00595 0.00394 -0.01165 -0.00498 35 7D 0 -0.00725 0.03472 0.00456 0.00215 -0.00163 36 7D+1 -0.02239 -0.00941 -0.00236 -0.00360 0.00730 37 7D-1 -0.03029 -0.00450 -0.00476 0.00596 0.00090 38 7D+2 0.01540 0.00034 -0.00537 -0.00364 -0.00426 39 7D-2 0.00396 0.00235 0.00829 -0.00215 -0.00104 40 8D 0 -0.00011 0.00563 -0.00093 0.00105 -0.00006 41 8D+1 -0.00438 -0.00219 -0.00177 -0.00097 0.00103 42 8D-1 -0.00631 0.00040 -0.00212 0.00087 -0.00047 43 8D+2 0.00256 -0.00249 -0.00172 -0.00050 0.00038 44 8D-2 0.00354 0.00027 0.00141 -0.00048 0.00033 45 3 Cu 1S -0.00096 -0.00039 0.00106 0.00006 -0.00090 46 2S -0.00558 0.02259 0.01725 0.01358 -0.00350 47 3S 0.04664 0.06792 0.07500 0.08346 0.05244 48 4PX 0.00149 -0.00458 -0.00469 0.00058 -0.00194 49 4PY -0.00171 -0.00300 -0.00321 -0.00230 0.00301 50 4PZ -0.00439 -0.01033 0.00022 -0.00468 -0.00352 51 5PX 0.02839 0.02367 0.01634 0.01813 0.00321 52 5PY -0.02717 0.01145 0.01301 0.00702 0.00048 53 5PZ 0.02092 0.01938 0.02492 0.03231 0.02774 54 6PX -0.03815 -0.01204 -0.00460 0.00048 -0.00270 55 6PY 0.01944 0.03627 -0.00968 -0.00975 -0.00721 56 6PZ 0.02840 -0.02141 0.01097 0.00559 0.00614 57 7D 0 -0.01252 -0.03664 0.00266 -0.00747 -0.00491 58 7D+1 0.02319 -0.00338 -0.00527 -0.00438 -0.00570 59 7D-1 -0.02484 0.00880 -0.00597 -0.00480 0.00222 60 7D+2 -0.00211 -0.00640 -0.00413 0.00484 -0.00517 61 7D-2 -0.00799 -0.00227 -0.00645 -0.00013 0.00314 62 8D 0 -0.00314 -0.00954 -0.00030 -0.00090 -0.00015 63 8D+1 0.00650 -0.00033 -0.00044 -0.00135 -0.00093 64 8D-1 -0.00767 0.00092 -0.00157 -0.00065 -0.00046 65 8D+2 -0.00277 -0.00144 -0.00103 0.00077 -0.00050 66 8D-2 -0.00397 -0.00263 -0.00101 -0.00025 -0.00001 67 4 Cu 1S -0.00283 -0.00422 -0.00008 -0.00067 -0.00071 68 2S -0.02951 -0.04550 -0.00811 -0.00147 -0.00323 69 3S -0.01196 -0.24392 -0.03096 0.01070 -0.02863 70 4PX -0.00383 0.01837 0.00030 -0.00156 0.00249 71 4PY 0.01716 -0.00191 -0.00020 0.00208 0.00032 72 4PZ -0.00757 0.01110 0.00301 0.00398 -0.00344 73 5PX 0.01686 -0.08605 -0.01306 0.01422 -0.01765 74 5PY -0.05519 0.04626 0.00431 -0.00952 0.00567 75 5PZ 0.01897 -0.05229 -0.00696 -0.00248 0.01087 76 6PX 0.02514 -0.01979 0.00399 0.00209 0.00556 77 6PY 0.04764 0.03138 0.00194 0.00999 0.00627 78 6PZ 0.01296 0.02704 -0.00522 0.00218 -0.01844 79 7D 0 0.00137 0.00272 -0.00272 0.00322 -0.00124 80 7D+1 -0.00415 0.02479 0.00387 0.00133 -0.00169 81 7D-1 0.02847 -0.00098 -0.00558 -0.00596 0.00227 82 7D+2 0.02736 0.03290 -0.00051 0.00073 0.00388 83 7D-2 0.03076 0.00059 0.00119 0.00672 -0.00135 84 8D 0 0.00229 0.00039 -0.00090 -0.00061 0.00089 85 8D+1 -0.00182 0.00471 -0.00010 -0.00088 0.00095 86 8D-1 0.00629 0.00002 -0.00163 -0.00148 0.00042 87 8D+2 0.00336 0.00921 0.00031 0.00007 0.00013 88 8D-2 0.00482 0.00040 0.00027 0.00132 -0.00031 89 5 Cu 1S 0.00192 -0.00365 0.00171 -0.00002 -0.00078 90 2S 0.00231 -0.01861 0.02062 0.00555 -0.00999 91 3S -0.05391 -0.04400 0.06036 -0.00696 -0.06280 92 4PX 0.00579 0.00848 -0.00062 -0.00592 0.00121 93 4PY 0.00100 -0.00536 -0.00527 0.00115 -0.00006 94 4PZ -0.01325 0.00641 -0.00241 -0.00068 -0.00330 95 5PX 0.00372 -0.01479 0.00165 0.01578 -0.01107 96 5PY -0.02054 0.00140 0.02368 -0.00808 -0.01765 97 5PZ 0.04122 -0.00949 -0.00635 0.00929 0.03603 98 6PX -0.03430 0.01712 0.00193 -0.01536 0.00594 99 6PY -0.00350 0.01045 -0.01130 0.00018 -0.01634 100 6PZ 0.00303 0.03345 -0.01504 -0.00165 -0.00469 101 7D 0 0.03533 -0.01691 0.00692 -0.00147 0.00359 102 7D+1 -0.02075 -0.03296 0.00030 0.00571 -0.00281 103 7D-1 0.00431 0.01459 0.00573 -0.00439 -0.00739 104 7D+2 -0.00434 0.00708 0.00457 0.00070 -0.00107 105 7D-2 0.00655 0.01206 -0.00301 -0.00413 0.00248 106 8D 0 0.00814 -0.00264 0.00052 -0.00078 -0.00035 107 8D+1 -0.00624 -0.00641 0.00048 0.00042 -0.00046 108 8D-1 0.00223 0.00529 0.00166 -0.00115 -0.00196 109 8D+2 -0.00268 0.00049 -0.00022 0.00154 -0.00122 110 8D-2 0.00210 0.00159 -0.00025 0.00107 0.00057 111 6 Cu 1S 0.00126 -0.00187 0.00014 0.00025 -0.00047 112 2S -0.03844 -0.01850 -0.01352 0.00632 0.00285 113 3S -0.23910 -0.02064 -0.04619 0.00112 0.02075 114 4PX 0.00142 0.00557 0.00123 -0.00002 -0.00050 115 4PY 0.02105 0.00268 0.00479 -0.00149 -0.00208 116 4PZ 0.00601 0.00066 0.00110 -0.00150 0.00290 117 5PX 0.03418 0.00156 -0.00789 0.00579 -0.00506 118 5PY -0.18780 -0.04699 -0.03840 -0.00161 0.01053 119 5PZ -0.01978 -0.02556 0.00275 0.01037 0.01078 120 6PX 0.01993 -0.00720 -0.00079 0.00856 0.00423 121 6PY 0.00223 -0.02502 0.00329 -0.00345 -0.00352 122 6PZ 0.01172 0.01375 -0.00788 -0.00092 -0.01065 123 7D 0 -0.00360 0.00901 -0.00438 -0.00194 0.00534 124 7D+1 0.00498 0.00978 -0.00148 -0.00577 0.00040 125 7D-1 0.01298 0.00033 0.00369 0.00086 0.00803 126 7D+2 -0.02664 0.01638 0.00148 -0.00029 0.00330 127 7D-2 0.00223 0.05455 0.00026 0.00221 0.00099 128 8D 0 0.00008 0.00315 -0.00095 -0.00051 0.00089 129 8D+1 0.00147 0.00126 -0.00056 -0.00166 -0.00022 130 8D-1 0.00179 -0.00127 0.00055 0.00053 0.00082 131 8D+2 -0.00491 0.00416 0.00105 -0.00020 0.00039 132 8D-2 0.00072 0.00933 -0.00036 0.00036 0.00006 133 7 Cu 1S 0.00082 -0.00575 0.00056 -0.00080 -0.00110 134 2S 0.00706 -0.04705 0.00407 -0.00677 -0.01067 135 3S -0.01118 -0.08598 0.00397 -0.01304 -0.01597 136 4PX -0.00072 -0.00261 0.00037 -0.00016 0.00052 137 4PY 0.00133 -0.00172 0.00060 0.00023 0.00004 138 4PZ -0.00004 0.00015 -0.00101 -0.00075 -0.00141 139 5PX 0.00278 -0.00454 -0.00181 0.00157 -0.00383 140 5PY -0.00323 -0.00397 0.00226 -0.00329 -0.00254 141 5PZ 0.00372 -0.01164 0.00096 -0.00059 0.00471 142 6PX 0.01619 0.00529 0.00177 -0.00429 -0.00178 143 6PY -0.02020 -0.01342 -0.00484 -0.00124 0.00005 144 6PZ -0.00612 -0.00610 0.00658 0.00400 0.00069 145 7D 0 0.00098 0.00274 -0.00079 0.00276 0.00430 146 7D+1 0.00319 -0.00730 0.00261 -0.00119 -0.00033 147 7D-1 -0.00138 -0.00527 0.00333 -0.00171 -0.00187 148 7D+2 0.00506 0.00282 -0.00153 0.00360 -0.00091 149 7D-2 0.00520 -0.00817 0.00296 -0.00283 -0.00485 150 8D 0 0.00075 0.00181 -0.00007 0.00111 0.00174 151 8D+1 0.00141 -0.00388 0.00097 -0.00035 -0.00025 152 8D-1 0.00051 -0.00295 0.00138 -0.00081 -0.00079 153 8D+2 0.00253 0.00128 -0.00069 0.00143 -0.00029 154 8D-2 0.00408 -0.00385 0.00156 -0.00119 -0.00222 155 8 Cu 1S 0.00144 -0.00144 0.00007 -0.00126 0.00015 156 2S 0.04348 0.02842 -0.00680 -0.01378 0.00696 157 3S 0.20457 0.24076 -0.06073 -0.02892 -0.01717 158 4PX -0.01032 -0.02599 0.00237 0.00068 0.00037 159 4PY -0.01431 -0.00871 0.00123 0.00164 -0.00167 160 4PZ -0.00032 0.00228 -0.00211 0.00520 0.00121 161 5PX 0.09258 0.10036 -0.02302 -0.00548 -0.00824 162 5PY 0.01890 0.03818 -0.01241 -0.01462 0.00096 163 5PZ 0.00573 -0.02686 0.00983 -0.00300 0.00915 164 6PX 0.00579 -0.00360 -0.00828 -0.00497 -0.00812 165 6PY 0.00192 0.00230 0.01380 0.00826 0.00661 166 6PZ -0.04567 -0.01935 0.00140 0.00146 0.01344 167 7D 0 0.00267 0.00800 -0.00891 -0.00428 -0.00077 168 7D+1 0.00171 0.01388 -0.00452 0.00731 0.00734 169 7D-1 0.00572 0.00613 -0.00034 0.00487 -0.00212 170 7D+2 0.02261 -0.04920 0.00169 0.00028 0.00178 171 7D-2 -0.04465 -0.01265 -0.00055 0.00184 0.00064 172 8D 0 -0.00108 0.00150 -0.00260 -0.00094 -0.00012 173 8D+1 -0.00045 0.00230 -0.00046 0.00043 0.00185 174 8D-1 0.00169 0.00104 0.00053 0.00030 -0.00092 175 8D+2 0.00435 -0.00973 0.00012 0.00013 -0.00006 176 8D-2 -0.01169 -0.00638 -0.00085 -0.00023 0.00043 177 9 C 1S -0.00079 -0.00536 -0.00143 0.00064 -0.00010 178 2S 0.00786 0.01180 0.00358 -0.00105 -0.00013 179 3S -0.05736 0.02111 -0.00252 -0.00727 0.00573 180 4PX -0.01272 -0.00059 -0.00633 0.00308 0.00079 181 4PY 0.00092 0.01131 0.00084 -0.00030 0.00104 182 4PZ -0.00599 -0.00458 -0.00083 0.00257 0.00441 183 5PX 0.01680 0.01355 0.00456 0.00183 -0.00093 184 5PY -0.01801 0.00507 -0.00165 -0.00057 0.00176 185 5PZ 0.01237 0.00474 0.00003 -0.00206 0.00304 186 10 O 1S 0.00006 0.00146 0.00015 0.00004 0.00030 187 2S -0.00044 -0.00380 -0.00042 -0.00007 -0.00065 188 3S 0.00349 -0.00904 -0.00054 0.00052 -0.00151 189 4PX 0.00857 0.00192 0.00527 -0.00257 -0.00053 190 4PY 0.00271 -0.00877 0.00071 -0.00004 -0.00154 191 4PZ 0.00519 0.00424 0.00049 -0.00275 -0.00291 192 5PX -0.00031 -0.00440 0.00144 -0.00203 -0.00014 193 5PY 0.00581 -0.00451 0.00036 0.00054 -0.00077 194 5PZ -0.00127 0.00066 0.00017 -0.00070 -0.00270 21 22 23 24 25 21 8D+2 0.15814 22 8D-2 -0.00096 0.16059 23 2 Cu 1S 0.00126 -0.00067 2.01145 24 2S 0.01572 -0.00308 0.01755 0.38642 25 3S 0.02934 -0.03448 0.01037 0.23192 0.39904 26 4PX -0.00324 -0.00014 0.00538 0.03741 -0.06983 27 4PY -0.00348 -0.00262 0.00101 0.00325 -0.01299 28 4PZ -0.00147 0.00313 -0.00354 -0.02307 0.04590 29 5PX 0.00800 0.01071 -0.00371 -0.05087 -0.10403 30 5PY 0.00451 0.00092 -0.00051 0.00059 -0.00217 31 5PZ 0.01163 -0.02123 0.00237 0.02938 0.06138 32 6PX -0.01446 0.00595 -0.00149 0.01430 -0.02236 33 6PY 0.00045 -0.01311 0.00045 -0.01942 -0.01396 34 6PZ -0.00895 0.00260 0.00068 -0.00040 0.01872 35 7D 0 -0.00225 0.00570 -0.00038 0.00037 0.02006 36 7D+1 -0.00419 -0.00345 0.00115 0.02265 0.16023 37 7D-1 -0.00696 0.00009 -0.00029 -0.00021 0.01718 38 7D+2 0.00238 -0.00072 -0.00160 -0.02159 -0.12516 39 7D-2 0.00288 0.00067 -0.00071 -0.00522 -0.02231 40 8D 0 0.00002 -0.00006 -0.00018 -0.00087 0.00601 41 8D+1 -0.00041 -0.00089 0.00030 0.00169 0.05005 42 8D-1 -0.00109 0.00065 -0.00019 0.00036 0.00575 43 8D+2 -0.00003 -0.00105 -0.00057 -0.00177 -0.03889 44 8D-2 0.00170 0.00009 -0.00023 -0.00215 -0.00769 45 3 Cu 1S -0.00033 -0.00028 -0.00226 -0.00574 -0.01001 46 2S -0.00229 0.00807 -0.00663 0.14441 0.08087 47 3S 0.01377 0.02247 -0.00556 -0.09654 -0.17937 48 4PX 0.00151 -0.00098 -0.00402 -0.04919 -0.02882 49 4PY -0.00056 -0.00021 0.00031 0.00746 0.00867 50 4PZ -0.00111 -0.00291 -0.00115 -0.00269 -0.01086 51 5PX 0.01026 0.00873 -0.00227 0.09049 -0.00245 52 5PY -0.00965 0.00434 0.00090 -0.00956 -0.00817 53 5PZ 0.00648 0.00642 -0.00194 -0.01874 -0.02659 54 6PX -0.01177 -0.00379 -0.00281 -0.00744 -0.04806 55 6PY 0.00599 0.01191 0.00010 0.00802 0.01213 56 6PZ 0.00905 -0.00777 0.00143 -0.03184 -0.00899 57 7D 0 -0.00387 -0.00865 -0.00259 -0.02707 -0.15787 58 7D+1 0.00647 0.00068 -0.00521 -0.05065 -0.09192 59 7D-1 -0.00703 0.00249 0.00121 0.00748 0.00346 60 7D+2 -0.00353 -0.00129 0.00030 0.04218 0.19191 61 7D-2 -0.00372 -0.00249 0.00136 -0.00020 -0.01818 62 8D 0 -0.00093 -0.00202 -0.00116 -0.00660 -0.05235 63 8D+1 0.00174 0.00049 -0.00163 -0.01808 -0.03229 64 8D-1 -0.00214 0.00019 0.00044 0.00222 0.00076 65 8D+2 -0.00185 -0.00022 0.00074 0.01432 0.06598 66 8D-2 -0.00169 -0.00142 0.00040 0.00116 -0.00525 67 4 Cu 1S -0.00067 -0.00170 0.00096 -0.00054 -0.00199 68 2S -0.01134 -0.01507 -0.00044 -0.07761 -0.02224 69 3S -0.00372 -0.08255 -0.00115 0.01874 0.03921 70 4PX 0.00249 0.00248 0.00217 -0.00706 0.01494 71 4PY 0.00500 0.00056 -0.00148 -0.00432 -0.00169 72 4PZ -0.00110 0.00242 -0.00066 0.00586 -0.00800 73 5PX 0.00576 -0.02812 0.00030 0.02973 0.01255 74 5PY -0.01809 0.01603 -0.00017 -0.00404 -0.01557 75 5PZ 0.00613 -0.01725 -0.00011 -0.01560 -0.00094 76 6PX 0.00802 -0.00650 0.00083 0.01820 0.03071 77 6PY 0.01551 0.01060 0.00035 -0.02644 -0.02595 78 6PZ 0.00369 0.00909 -0.00062 0.00039 -0.00705 79 7D 0 0.00161 0.00031 0.00233 0.01275 0.09225 80 7D+1 0.00013 0.00437 0.00306 0.00239 0.17646 81 7D-1 0.00554 -0.00076 -0.00076 -0.02268 0.02643 82 7D+2 0.00518 0.00573 -0.00230 -0.01640 -0.09017 83 7D-2 0.00386 -0.00084 0.00358 0.03747 0.08343 84 8D 0 0.00116 -0.00007 0.00066 0.00567 0.03201 85 8D+1 -0.00010 0.00030 0.00092 0.00096 0.05912 86 8D-1 0.00080 -0.00012 -0.00023 -0.00753 0.00859 87 8D+2 -0.00013 0.00133 -0.00072 -0.00474 -0.02980 88 8D-2 -0.00048 -0.00018 0.00100 0.01473 0.02995 89 5 Cu 1S 0.00045 -0.00102 0.00100 -0.00055 0.00033 90 2S 0.00169 -0.00470 -0.00055 -0.04320 0.02994 91 3S -0.01791 -0.01387 0.00043 0.03178 0.04569 92 4PX 0.00103 0.00350 0.00121 -0.01094 0.01481 93 4PY -0.00254 -0.00016 0.00030 -0.00188 -0.00683 94 4PZ -0.00291 0.00065 -0.00251 0.00194 -0.02166 95 5PX 0.00187 -0.00430 0.00037 0.03086 0.00507 96 5PY -0.00714 0.00050 -0.00011 0.00580 0.00571 97 5PZ 0.01337 -0.00342 -0.00056 -0.02058 -0.01949 98 6PX -0.01088 0.00643 0.00127 0.00033 0.01964 99 6PY -0.00131 0.00331 -0.00039 0.00716 -0.00103 100 6PZ 0.00075 0.01156 -0.00069 -0.02362 -0.02494 101 7D 0 0.00859 -0.00223 -0.00366 -0.03436 -0.06287 102 7D+1 -0.00393 -0.00583 0.00434 0.03330 0.15925 103 7D-1 0.00307 0.00272 0.00187 0.01456 0.04340 104 7D+2 -0.00269 -0.00077 -0.00283 0.00686 -0.15349 105 7D-2 0.00036 0.00229 -0.00002 -0.00973 0.01188 106 8D 0 0.00168 0.00032 -0.00114 -0.01344 -0.02147 107 8D+1 -0.00110 -0.00041 0.00130 0.01097 0.05391 108 8D-1 0.00130 0.00104 0.00060 0.00577 0.01444 109 8D+2 -0.00129 -0.00087 -0.00096 0.00223 -0.05130 110 8D-2 0.00010 -0.00002 0.00000 -0.00314 0.00366 111 6 Cu 1S 0.00097 -0.00060 -0.00201 -0.00406 -0.00975 112 2S -0.01070 -0.00588 -0.00506 0.12233 0.10066 113 3S -0.07919 -0.00622 -0.00754 -0.03997 -0.11949 114 4PX -0.00017 0.00297 -0.00224 -0.02417 -0.01898 115 4PY 0.00513 0.00116 -0.00286 -0.04013 -0.01744 116 4PZ 0.00178 0.00014 0.00246 0.03046 0.01804 117 5PX 0.01076 0.00093 -0.00058 0.05695 -0.00395 118 5PY -0.06104 -0.01413 -0.00223 0.09456 0.00653 119 5PZ -0.00682 -0.00887 0.00125 -0.07187 -0.00069 120 6PX 0.00612 -0.00391 -0.00047 -0.03680 -0.04368 121 6PY 0.00024 -0.00900 0.00036 -0.01417 -0.00705 122 6PZ 0.00320 0.00372 0.00012 0.02693 0.02785 123 7D 0 -0.00015 0.00288 0.00083 -0.00686 -0.00962 124 7D+1 0.00063 0.00136 -0.00098 -0.03123 -0.13360 125 7D-1 0.00236 -0.00022 0.00130 -0.02129 -0.07956 126 7D+2 -0.00766 0.00309 0.00267 0.00580 0.04716 127 7D-2 -0.00042 0.01135 0.00061 0.01296 0.08008 128 8D 0 0.00035 0.00101 0.00036 -0.00332 -0.00438 129 8D+1 0.00018 -0.00021 -0.00062 -0.01154 -0.04509 130 8D-1 -0.00005 -0.00052 0.00025 -0.00510 -0.02569 131 8D+2 -0.00123 0.00064 0.00104 0.00435 0.01639 132 8D-2 -0.00016 0.00091 0.00055 0.00145 0.02432 133 7 Cu 1S 0.00030 -0.00186 0.00100 -0.00056 0.00034 134 2S 0.00274 -0.01895 -0.00056 -0.04329 0.03009 135 3S -0.00313 -0.03146 0.00043 0.03138 0.04543 136 4PX -0.00086 -0.00079 0.00251 -0.00698 0.02713 137 4PY 0.00098 0.00009 0.00122 0.00095 0.00172 138 4PZ -0.00003 0.00059 -0.00028 0.00882 -0.00055 139 5PX 0.00097 -0.00214 0.00066 0.03109 0.01596 140 5PY -0.00095 -0.00181 0.00010 0.00585 0.01343 141 5PZ 0.00151 -0.00432 -0.00004 -0.02020 -0.00063 142 6PX 0.00469 0.00185 0.00137 0.01620 0.03040 143 6PY -0.00616 -0.00390 -0.00033 0.01836 0.00668 144 6PZ -0.00204 -0.00177 -0.00055 0.00354 -0.00649 145 7D 0 0.00038 0.00139 0.00297 0.02548 0.07323 146 7D+1 0.00300 -0.00448 0.00288 0.00274 0.15244 147 7D-1 0.00104 -0.00385 -0.00066 0.01612 -0.04139 148 7D+2 0.00366 0.00120 -0.00329 -0.01741 -0.13523 149 7D-2 0.00403 -0.00464 -0.00394 -0.03774 -0.07829 150 8D 0 0.00030 0.00080 0.00090 0.00945 0.02469 151 8D+1 0.00109 -0.00203 0.00093 0.00048 0.05099 152 8D-1 0.00069 -0.00172 -0.00029 0.00463 -0.01349 153 8D+2 0.00150 0.00054 -0.00101 -0.00566 -0.04579 154 8D-2 0.00214 -0.00198 -0.00123 -0.01436 -0.02667 155 8 Cu 1S 0.00051 -0.00048 0.00081 -0.00233 -0.00603 156 2S 0.01402 0.00922 -0.00183 -0.12266 0.00664 157 3S 0.06799 0.08094 0.00335 -0.06571 -0.01995 158 4PX -0.00115 -0.00573 0.00109 -0.01029 0.01229 159 4PY -0.00423 -0.00001 0.00035 0.00232 0.00589 160 4PZ 0.00035 0.00070 -0.00078 0.00500 -0.00956 161 5PX 0.03165 0.03385 0.00019 0.01040 0.02029 162 5PY 0.00579 0.01347 0.00021 -0.00318 -0.00923 163 5PZ 0.00254 -0.00880 -0.00019 -0.00470 -0.00797 164 6PX 0.00288 -0.00157 0.00088 0.01614 0.01025 165 6PY 0.00079 0.00074 -0.00072 0.01382 0.00246 166 6PZ -0.01404 -0.00670 -0.00022 -0.01511 -0.00705 167 7D 0 -0.00096 0.00035 0.00037 -0.00046 -0.00947 168 7D+1 0.00049 0.00389 0.00542 0.03878 0.06806 169 7D-1 0.00293 0.00125 0.00004 -0.00384 0.00361 170 7D+2 0.00208 -0.01038 -0.00491 -0.04091 -0.06678 171 7D-2 -0.01229 -0.00387 -0.00085 -0.00806 -0.03540 172 8D 0 -0.00097 -0.00029 0.00014 0.00019 -0.00255 173 8D+1 -0.00021 0.00053 0.00176 0.01630 0.02597 174 8D-1 0.00090 0.00008 -0.00001 -0.00097 0.00162 175 8D+2 -0.00034 -0.00128 -0.00160 -0.01637 -0.02466 176 8D-2 -0.00303 -0.00199 -0.00023 -0.00326 -0.01200 177 9 C 1S -0.00094 -0.00132 -0.00117 0.00969 -0.02247 178 2S 0.00334 0.00289 0.00248 -0.02699 0.03500 179 3S -0.01850 0.00562 0.00488 -0.02779 0.01654 180 4PX -0.00371 0.00086 0.00017 0.06155 0.01766 181 4PY 0.00008 0.00381 0.00013 -0.00658 -0.02112 182 4PZ -0.00171 -0.00147 -0.00015 -0.03296 -0.00152 183 5PX 0.00565 0.00507 -0.00072 0.02396 0.00739 184 5PY -0.00561 0.00163 -0.00003 0.00090 0.00268 185 5PZ 0.00429 0.00169 0.00042 -0.01436 -0.00537 186 10 O 1S 0.00002 0.00069 -0.00074 -0.00310 0.01207 187 2S -0.00006 -0.00159 0.00162 0.00969 -0.02372 188 3S 0.00091 -0.00310 -0.00059 0.00252 -0.04583 189 4PX 0.00211 -0.00012 -0.00079 -0.05299 -0.05521 190 4PY 0.00182 -0.00308 0.00125 -0.00266 0.05086 191 4PZ 0.00161 0.00135 -0.00006 0.03184 0.01122 192 5PX -0.00038 -0.00205 0.00065 -0.03157 -0.01955 193 5PY 0.00202 -0.00150 -0.00029 -0.00783 0.00793 194 5PZ -0.00052 0.00017 -0.00026 0.02156 0.00812 26 27 28 29 30 26 4PX 1.99239 27 4PY -0.00008 1.99100 28 4PZ -0.00049 0.00025 1.99168 29 5PX 0.04594 0.00316 -0.00667 0.04466 30 5PY 0.00193 0.03746 -0.00143 -0.00026 0.02346 31 5PZ -0.00615 -0.00214 0.04117 -0.01260 -0.00011 32 6PX 0.00007 0.00340 -0.00815 0.00601 -0.00050 33 6PY 0.00064 -0.01243 -0.00003 -0.00114 -0.00061 34 6PZ -0.00702 -0.00161 -0.00682 -0.00318 0.00043 35 7D 0 0.00056 -0.00105 0.00066 -0.04289 -0.00357 36 7D+1 0.00202 -0.00129 0.00134 -0.04084 0.00086 37 7D-1 -0.00075 -0.00335 -0.00141 -0.00569 -0.05983 38 7D+2 0.00041 -0.00066 0.00244 0.07178 -0.01512 39 7D-2 -0.00061 0.00011 -0.00090 0.00309 0.08057 40 8D 0 0.00098 -0.00041 0.00114 -0.01369 -0.00125 41 8D+1 0.00173 -0.00033 -0.00058 -0.01230 0.00027 42 8D-1 -0.00010 -0.00100 -0.00102 -0.00187 -0.01974 43 8D+2 -0.00062 -0.00049 0.00119 0.02277 -0.00507 44 8D-2 -0.00061 -0.00110 -0.00037 0.00102 0.02618 45 3 Cu 1S 0.00136 0.00033 -0.00080 0.00326 -0.00086 46 2S 0.02209 0.00052 -0.00310 -0.04131 0.00162 47 3S 0.06766 0.00668 0.01574 0.04434 -0.01230 48 4PX 0.00155 -0.00062 0.00280 0.00408 -0.00188 49 4PY 0.00056 0.00182 0.00002 -0.00322 -0.00796 50 4PZ -0.00162 0.00038 0.00004 0.00924 -0.00294 51 5PX 0.00707 0.00264 -0.00951 0.01729 -0.00286 52 5PY -0.00416 -0.01320 0.00164 0.00089 0.00896 53 5PZ 0.00714 -0.00041 0.00000 -0.00157 -0.00072 54 6PX 0.01914 -0.00007 0.01398 0.02329 0.00060 55 6PY -0.00533 -0.01225 -0.00611 -0.00002 0.00899 56 6PZ 0.00753 -0.00425 0.01154 0.00364 -0.00064 57 7D 0 -0.01565 0.00238 -0.00148 0.08374 -0.01611 58 7D+1 0.00642 -0.00099 -0.01642 -0.00589 -0.00465 59 7D-1 -0.00015 0.00091 0.00134 -0.00452 -0.02913 60 7D+2 0.02856 -0.00535 0.00548 -0.11594 0.00776 61 7D-2 -0.00723 -0.02015 -0.00169 0.02424 0.04940 62 8D 0 -0.00172 0.00037 0.00074 0.02751 -0.00562 63 8D+1 0.00004 0.00007 -0.00666 -0.00174 -0.00168 64 8D-1 0.00012 -0.00003 0.00097 -0.00149 -0.01021 65 8D+2 0.00257 -0.00111 0.00018 -0.03877 0.00236 66 8D-2 -0.00103 -0.00736 -0.00002 0.00770 0.01576 67 4 Cu 1S -0.00239 0.00126 0.00087 0.00000 0.00053 68 2S -0.00035 -0.00963 0.00415 -0.01475 0.02869 69 3S -0.00849 0.01518 -0.00129 -0.01935 0.01112 70 4PX -0.00066 0.00043 0.00083 -0.00440 0.00310 71 4PY 0.00097 -0.00036 0.00003 -0.00057 -0.00115 72 4PZ 0.00061 0.00034 0.00059 0.00309 -0.00112 73 5PX -0.00277 0.00512 -0.00016 0.00275 0.00198 74 5PY 0.00121 -0.00443 0.00134 0.00514 0.00323 75 5PZ 0.00144 -0.00093 0.00013 0.00139 0.00112 76 6PX -0.00810 0.00803 -0.00759 -0.00769 -0.00117 77 6PY -0.00105 -0.00300 -0.00451 0.00767 -0.00183 78 6PZ -0.00389 -0.00982 -0.00927 0.00137 0.00149 79 7D 0 -0.00016 0.00137 0.00248 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0.02548 35 7D 0 -0.04956 -0.04665 0.01970 -0.04630 1.50484 36 7D+1 0.07643 -0.07200 0.00165 0.04076 0.00589 37 7D-1 0.00542 0.01583 0.01789 0.03011 -0.00436 38 7D+2 0.01191 0.04915 0.02193 -0.05015 0.01012 39 7D-2 -0.00521 0.00289 0.06841 0.01504 0.00163 40 8D 0 -0.01616 -0.01593 0.00674 -0.01556 0.49904 41 8D+1 0.02445 -0.02500 0.00064 0.01420 0.00106 42 8D-1 0.00161 0.00519 0.00613 0.01010 -0.00070 43 8D+2 0.00447 0.01710 0.00754 -0.01719 0.00165 44 8D-2 -0.00181 0.00094 0.02312 0.00505 0.00043 45 3 Cu 1S 0.00023 0.00245 0.00065 -0.00215 -0.00173 46 2S -0.00459 0.00439 -0.00985 0.00813 -0.02083 47 3S -0.00483 0.04856 0.01379 -0.01217 -0.16486 48 4PX 0.00053 -0.00845 0.00621 -0.02159 0.02029 49 4PY -0.00270 -0.00013 0.01423 0.00414 -0.00146 50 4PZ 0.00111 0.00545 -0.00083 0.00668 0.00401 51 5PX 0.00790 0.01001 -0.00666 -0.00048 -0.06988 52 5PY 0.00065 0.00087 0.00202 0.00031 -0.00137 53 5PZ -0.00039 0.00772 0.00397 -0.00254 -0.03458 54 6PX -0.00961 0.01098 -0.01187 0.03026 0.03669 55 6PY 0.00469 -0.00471 -0.04012 -0.00522 -0.05035 56 6PZ 0.00768 -0.00047 -0.00051 -0.01086 -0.03467 57 7D 0 -0.00960 0.02403 0.00875 0.00834 -0.01803 58 7D+1 0.04893 0.01536 0.01823 -0.06591 0.01157 59 7D-1 -0.00650 0.00514 0.05496 0.00881 -0.00224 60 7D+2 -0.00866 -0.00806 0.01271 -0.01480 0.01043 61 7D-2 0.00535 0.00479 -0.03974 0.00399 -0.00653 62 8D 0 -0.00360 0.00808 0.00285 0.00210 -0.00324 63 8D+1 0.01562 0.00584 0.00595 -0.02188 0.00064 64 8D-1 -0.00222 0.00162 0.01829 0.00300 -0.00030 65 8D+2 -0.00242 -0.00278 0.00408 -0.00519 0.00296 66 8D-2 0.00173 0.00146 -0.01444 0.00104 -0.00205 67 4 Cu 1S -0.00022 -0.00047 0.00165 -0.00039 0.00297 68 2S -0.00322 -0.01472 0.00583 0.00615 0.01536 69 3S 0.00670 -0.02392 0.02239 0.00480 0.12343 70 4PX 0.00158 -0.01241 0.00894 -0.00570 0.00319 71 4PY 0.00101 -0.00197 -0.00109 -0.00496 0.00015 72 4PZ -0.00082 -0.00126 -0.01125 -0.01063 0.00255 73 5PX 0.00268 -0.00269 -0.00199 0.00222 0.02453 74 5PY -0.00073 0.00752 -0.00624 -0.00196 -0.01579 75 5PZ 0.00747 -0.00167 0.00362 -0.00076 -0.00523 76 6PX 0.00503 -0.00572 0.00893 -0.00855 0.01183 77 6PY -0.00365 -0.00099 0.00614 -0.00772 0.00521 78 6PZ -0.00125 -0.00448 -0.01355 -0.00605 -0.03206 79 7D 0 0.00483 0.01507 0.03059 0.02824 -0.00091 80 7D+1 0.01617 -0.03589 0.05480 -0.05396 0.00042 81 7D-1 0.00808 0.00947 0.07657 0.00299 -0.00356 82 7D+2 -0.00013 -0.01291 -0.00743 -0.04103 0.00480 83 7D-2 -0.00232 -0.00262 -0.04373 0.00735 -0.00786 84 8D 0 0.00233 0.00512 0.00992 0.00926 -0.00165 85 8D+1 0.00563 -0.01196 0.01834 -0.01803 0.00001 86 8D-1 0.00251 0.00329 0.02541 0.00113 -0.00075 87 8D+2 -0.00003 -0.00417 -0.00285 -0.01366 0.00319 88 8D-2 -0.00062 -0.00058 -0.01479 0.00252 -0.00456 89 5 Cu 1S 0.00061 0.00044 -0.00073 0.00125 -0.00559 90 2S 0.03669 -0.01810 0.00257 0.01745 -0.03425 91 3S 0.01734 -0.00509 -0.00824 0.03037 -0.20672 92 4PX 0.00494 -0.00032 -0.00400 0.01131 -0.00279 93 4PY -0.00102 -0.00108 -0.01061 -0.00130 -0.00041 94 4PZ -0.00546 0.00190 0.00094 -0.00730 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65 8D+2 0.01011 -0.00118 0.00391 -0.00041 0.48724 66 8D-2 0.00383 -0.00077 -0.00032 -0.00347 -0.00163 67 4 Cu 1S 0.00023 -0.00569 -0.00004 -0.00153 -0.00074 68 2S -0.02034 -0.03939 0.00278 -0.00975 -0.02390 69 3S -0.02457 -0.16227 -0.05102 0.08165 -0.12056 70 4PX 0.00012 -0.00125 -0.00141 -0.01153 0.01656 71 4PY 0.00713 0.00263 -0.01187 0.01902 -0.00196 72 4PZ 0.02462 -0.01018 -0.00156 0.00419 -0.01139 73 5PX -0.00404 -0.01101 -0.02420 0.03344 -0.06277 74 5PY 0.00696 0.02997 0.03869 -0.08349 0.02126 75 5PZ 0.00811 0.03495 0.00892 -0.01533 0.03948 76 6PX 0.00060 -0.02882 0.03688 0.01319 0.03336 77 6PY 0.00717 0.03315 0.01826 0.02195 0.02729 78 6PZ 0.00659 -0.02915 0.01470 -0.04356 -0.00928 79 7D 0 -0.00991 0.02588 -0.01069 0.02585 0.01255 80 7D+1 0.01212 -0.01081 -0.00485 0.00349 -0.01961 81 7D-1 0.01369 0.02494 0.00184 -0.01006 0.01161 82 7D+2 -0.00029 0.01832 -0.03302 0.00557 0.02223 83 7D-2 -0.00164 0.02119 0.01245 0.02978 -0.03144 84 8D 0 -0.00299 0.00534 -0.00069 0.00306 0.00191 85 8D+1 0.00412 -0.00208 -0.00259 0.00127 -0.00114 86 8D-1 0.00455 0.00511 0.00053 -0.00460 0.00531 87 8D+2 -0.00012 0.00481 -0.00843 0.00050 0.00356 88 8D-2 -0.00048 0.00528 0.00365 0.00681 -0.00540 89 5 Cu 1S 0.00066 -0.00669 -0.00223 0.00207 -0.00043 90 2S 0.02414 -0.04998 -0.01775 0.01857 -0.00702 91 3S 0.01191 -0.09588 -0.02104 0.01242 -0.01610 92 4PX -0.00329 0.00001 0.00266 0.00072 0.00121 93 4PY 0.00293 -0.00023 0.00051 0.00173 0.00127 94 4PZ -0.00376 0.00401 0.00087 -0.00075 -0.00042 95 5PX 0.00091 0.00578 -0.00863 -0.00345 -0.01425 96 5PY -0.00075 -0.00533 -0.00321 -0.00859 -0.00239 97 5PZ 0.00663 0.00855 0.00445 -0.00414 0.00411 98 6PX -0.00385 0.00826 -0.02536 -0.00288 0.01226 99 6PY 0.00206 -0.00515 -0.00246 -0.01901 -0.00965 100 6PZ -0.00308 0.01018 0.00384 0.00187 -0.00266 101 7D 0 -0.05719 -0.01490 -0.00755 0.00644 0.00149 102 7D+1 -0.01191 -0.00776 0.00376 0.00168 0.00207 103 7D-1 -0.00204 0.00668 0.00216 0.00469 -0.00119 104 7D+2 0.02545 0.00202 0.00039 0.00135 -0.00509 105 7D-2 0.02174 0.00456 -0.00043 0.00318 0.00240 106 8D 0 -0.01933 -0.00711 -0.00436 0.00451 0.00062 107 8D+1 -0.00395 -0.00367 0.00150 0.00124 0.00118 108 8D-1 -0.00087 0.00315 0.00128 0.00174 -0.00061 109 8D+2 0.00851 0.00095 -0.00032 0.00102 -0.00101 110 8D-2 0.00730 0.00210 -0.00043 0.00195 0.00127 111 6 Cu 1S -0.00095 -0.00041 -0.00096 0.00197 -0.00116 112 2S -0.01702 0.00182 0.01756 -0.02139 -0.03023 113 3S -0.02461 -0.00998 0.11585 -0.18971 -0.08259 114 4PX -0.00435 0.00133 0.00434 -0.00757 -0.00829 115 4PY 0.00378 -0.00253 -0.00753 0.01078 0.00238 116 4PZ -0.00240 -0.00152 0.00645 -0.00929 -0.00830 117 5PX 0.01166 0.02603 -0.07454 0.04593 0.02131 118 5PY -0.02415 -0.03254 0.04611 -0.12787 -0.05232 119 5PZ 0.02261 0.00628 -0.03273 0.05399 0.05314 120 6PX 0.00632 0.00998 0.03308 0.02043 0.01439 121 6PY -0.00138 -0.03234 0.01406 0.00304 0.01092 122 6PZ 0.00505 0.00055 0.00918 -0.02646 0.00433 123 7D 0 0.00681 0.03304 0.00897 -0.01280 0.01470 124 7D+1 0.01714 0.00555 -0.00594 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0.06681 -0.00039 191 4PZ 0.10498 0.45684 0.00039 -0.00028 0.06128 192 5PX 0.10060 -0.01262 0.01686 0.00310 -0.00038 193 5PY -0.03285 0.02532 0.00335 0.01147 0.00093 194 5PZ 0.02532 0.16721 -0.00047 0.00105 0.01825 186 187 188 189 190 186 10 O 1S 2.11860 187 2S -0.25906 0.60431 188 3S -0.24866 0.52376 0.54195 189 4PX -0.01711 0.02966 0.14147 0.84303 190 4PY 0.03465 -0.06026 -0.28561 -0.00631 0.85251 191 4PZ -0.00431 0.00752 0.03541 0.00090 -0.00159 192 5PX -0.01512 0.03627 0.05101 0.29780 0.06727 193 5PY 0.03056 -0.07338 -0.10271 0.06785 0.19463 194 5PZ -0.00378 0.00910 0.01266 -0.00844 0.01706 191 192 193 194 191 4PZ 0.84016 192 5PX -0.00827 0.11506 193 5PY 0.01685 0.03712 0.05859 194 5PZ 0.32913 -0.00457 0.00927 0.13234 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00808 2 2S -0.00291 0.30095 3 3S 0.00794 0.04018 0.67392 4 4PX 0.00000 0.00000 0.00000 1.99698 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99608 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 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0.00000 -0.00038 -0.00102 0.00000 0.00000 29 5PX -0.00015 0.00465 -0.00707 0.00000 -0.00002 30 5PY -0.00012 0.00322 -0.00376 0.00007 0.00001 31 5PZ -0.00024 0.01109 -0.00829 0.00003 -0.00025 32 6PX -0.00018 0.00018 -0.01020 0.00013 -0.00003 33 6PY 0.00004 -0.00260 0.00055 0.00005 0.00006 34 6PZ -0.00014 -0.00024 -0.01909 0.00010 0.00004 35 7D 0 0.00000 0.00010 0.00012 0.00000 0.00000 36 7D+1 0.00000 0.00026 0.00048 0.00000 0.00000 37 7D-1 0.00000 0.00040 0.00036 0.00000 0.00000 38 7D+2 0.00000 -0.00001 0.00001 0.00000 0.00000 39 7D-2 0.00000 0.00009 0.00017 0.00000 0.00000 40 8D 0 0.00001 0.00037 0.00058 -0.00005 -0.00003 41 8D+1 0.00002 0.00122 0.00239 0.00001 -0.00005 42 8D-1 0.00002 0.00152 0.00176 -0.00007 0.00001 43 8D+2 0.00000 -0.00004 0.00003 -0.00001 -0.00001 44 8D-2 0.00001 0.00035 0.00080 0.00000 0.00000 45 3 Cu 1S 0.00000 -0.00043 0.00017 0.00000 0.00000 46 2S -0.00043 0.01919 -0.03635 -0.00019 -0.00004 47 3S 0.00017 -0.03646 0.01191 -0.00022 -0.00015 48 4PX 0.00000 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-0.00504 -0.00108 -0.00039 69 3S -0.00090 0.02445 -0.12314 -0.00047 -0.00004 70 4PX 0.00000 -0.00039 -0.00121 0.00000 0.00000 71 4PY 0.00000 -0.00017 -0.00012 0.00000 0.00000 72 4PZ 0.00000 -0.00005 -0.00019 0.00000 0.00000 73 5PX -0.00035 0.01091 -0.01357 -0.00018 0.00012 74 5PY -0.00013 0.00243 -0.00668 -0.00010 -0.00002 75 5PZ -0.00005 0.00159 -0.00160 -0.00012 0.00003 76 6PX -0.00010 0.00066 -0.01829 -0.00004 0.00011 77 6PY -0.00018 0.00196 -0.01640 -0.00005 0.00012 78 6PZ 0.00000 -0.00007 -0.00161 0.00006 0.00002 79 7D 0 0.00000 0.00011 0.00013 0.00000 0.00000 80 7D+1 0.00000 0.00026 0.00022 0.00000 0.00000 81 7D-1 0.00000 0.00003 0.00007 0.00000 0.00000 82 7D+2 0.00000 0.00024 0.00020 0.00000 0.00000 83 7D-2 0.00000 0.00020 0.00048 0.00000 0.00000 84 8D 0 0.00000 0.00047 0.00066 -0.00001 -0.00001 85 8D+1 0.00002 0.00100 0.00105 -0.00005 -0.00003 86 8D-1 0.00000 0.00012 0.00034 -0.00003 0.00000 87 8D+2 0.00002 0.00093 0.00097 0.00000 -0.00008 88 8D-2 0.00001 0.00091 0.00240 -0.00012 0.00002 89 5 Cu 1S 0.00000 -0.00029 -0.00047 0.00000 0.00000 90 2S -0.00025 0.03824 -0.03778 -0.00002 -0.00066 91 3S -0.00088 0.03237 -0.11764 -0.00002 -0.00040 92 4PX 0.00000 -0.00001 -0.00010 0.00000 0.00000 93 4PY 0.00000 -0.00020 -0.00059 0.00000 0.00000 94 4PZ 0.00000 -0.00047 -0.00085 0.00000 0.00000 95 5PX 0.00000 0.00065 0.00030 -0.00011 -0.00004 96 5PY -0.00024 0.00757 -0.00814 -0.00006 -0.00005 97 5PZ -0.00026 0.01067 -0.01141 -0.00002 -0.00028 98 6PX 0.00001 0.00001 -0.00090 0.00019 0.00002 99 6PY 0.00002 -0.00391 -0.00471 0.00001 -0.00003 100 6PZ -0.00030 0.00109 -0.02336 -0.00001 -0.00002 101 7D 0 0.00000 0.00000 0.00012 0.00000 0.00000 102 7D+1 0.00000 0.00004 0.00004 0.00000 0.00000 103 7D-1 0.00000 0.00058 0.00080 0.00000 0.00000 104 7D+2 0.00000 0.00015 0.00013 0.00000 0.00000 105 7D-2 0.00000 0.00007 0.00004 0.00000 0.00000 106 8D 0 0.00000 0.00013 0.00060 -0.00001 -0.00007 107 8D+1 0.00001 0.00015 0.00021 -0.00002 -0.00001 108 8D-1 0.00004 0.00232 0.00389 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0.00045 0.00000 0.00000 189 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000 190 4PY 0.00000 0.00000 -0.00025 0.00000 0.00000 191 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00000 0.00001 -0.00008 0.00000 0.00000 193 5PY 0.00000 -0.00001 -0.00030 0.00000 0.00000 194 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 1.99758 7 5PX 0.00000 0.08835 8 5PY 0.00000 0.00000 0.07678 9 5PZ 0.00322 0.00000 0.00000 0.08772 10 6PX 0.00000 0.00955 0.00000 0.00000 0.07652 11 6PY 0.00000 0.00000 0.00495 0.00000 0.00000 12 6PZ -0.00147 0.00000 0.00000 0.01170 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cu 1S 0.00000 0.00000 -0.00016 -0.00021 -0.00017 24 2S -0.00081 0.01589 0.00491 0.01995 0.00436 25 3S -0.00035 0.00479 -0.00159 -0.00483 -0.00744 26 4PX 0.00000 0.00000 -0.00009 -0.00030 0.00001 27 4PY 0.00000 0.00014 -0.00007 -0.00006 0.00001 28 4PZ 0.00000 -0.00003 -0.00030 0.00002 -0.00007 29 5PX -0.00016 0.00069 -0.00054 -0.00048 0.00511 30 5PY -0.00016 -0.00138 0.00224 -0.00132 0.00016 31 5PZ 0.00001 -0.00212 0.00020 -0.00029 -0.00032 32 6PX -0.00002 0.00023 -0.00040 -0.00099 -0.01206 33 6PY 0.00011 -0.00047 0.00080 -0.00052 -0.00105 34 6PZ -0.00001 0.00053 -0.00040 0.00144 -0.00288 35 7D 0 0.00000 0.00058 0.00047 0.00004 0.00001 36 7D+1 0.00000 0.00000 0.00029 0.00054 0.00014 37 7D-1 0.00000 0.00057 -0.00011 0.00045 -0.00002 38 7D+2 0.00000 0.00017 0.00022 -0.00004 -0.00005 39 7D-2 0.00000 0.00000 -0.00005 0.00048 0.00003 40 8D 0 0.00001 0.00230 0.00189 0.00023 0.00007 41 8D+1 -0.00008 -0.00002 0.00110 0.00166 0.00076 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0.00000 0.00000 0.00000 0.16085 176 8D-2 0.14418 0.00000 0.00000 0.00000 0.00000 177 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 178 2S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3S 0.00000 0.00001 0.00000 0.00001 0.00000 180 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 5PX 0.00000 -0.00002 0.00000 0.00000 -0.00002 184 5PY 0.00002 0.00006 0.00000 0.00001 0.00000 185 5PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 186 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3S 0.00000 0.00000 0.00000 0.00000 0.00000 189 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 190 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 191 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 193 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 194 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 8D-2 0.15754 177 9 C 1S 0.00000 2.09473 178 2S 0.00000 -0.04999 0.51448 179 3S 0.00005 -0.03670 0.31505 0.43898 180 4PX 0.00000 0.00000 0.00000 0.00000 0.41845 181 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 5PX 0.00000 0.00000 0.00000 0.00000 0.02673 184 5PY 0.00016 0.00000 0.00000 0.00000 0.00000 185 5PZ -0.00002 0.00000 0.00000 0.00000 0.00000 186 10 O 1S 0.00000 0.00000 -0.00035 0.00251 -0.00101 187 2S 0.00000 -0.00027 0.00234 -0.03182 0.01294 188 3S 0.00000 0.00135 -0.03743 -0.06219 -0.00215 189 4PX 0.00000 -0.00104 0.01508 0.00017 0.01868 190 4PY 0.00000 -0.00427 0.06181 -0.00007 0.07681 191 4PZ 0.00000 -0.00007 0.00096 -0.00003 0.00120 192 5PX 0.00000 -0.00051 0.00494 0.00023 0.03374 193 5PY 0.00000 -0.00211 0.02023 -0.00006 0.02126 194 5PZ 0.00000 -0.00003 0.00031 -0.00004 0.00033 181 182 183 184 185 181 4PY 0.62471 182 4PZ 0.00000 0.35570 183 5PX 0.00000 0.00000 0.01815 184 5PY 0.00564 0.00000 0.00000 0.02360 185 5PZ 0.00000 0.03344 0.00000 0.00000 0.01683 186 10 O 1S -0.00411 -0.00006 0.00010 0.00040 0.00001 187 2S 0.05298 0.00082 -0.00011 -0.00049 -0.00001 188 3S -0.00884 -0.00014 0.00244 0.00982 0.00015 189 4PX 0.07679 0.00119 0.00926 -0.00024 0.00000 190 4PY 0.07868 0.00488 -0.00021 0.00268 -0.00001 191 4PZ 0.00489 0.07131 0.00000 0.00000 0.01102 192 5PX 0.02130 0.00033 0.00892 0.00055 0.00001 193 5PY 0.00145 0.00135 0.00059 0.00298 0.00004 194 5PZ 0.00135 0.06311 0.00001 0.00005 0.01115 186 187 188 189 190 186 10 O 1S 2.11860 187 2S -0.07072 0.60431 188 3S -0.04556 0.41412 0.54195 189 4PX 0.00000 0.00000 0.00000 0.84303 190 4PY 0.00000 0.00000 0.00000 0.00000 0.85251 191 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00000 0.00000 0.00000 0.15069 0.00000 193 5PY 0.00000 0.00000 0.00000 0.00000 0.09848 194 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 193 194 191 4PZ 0.84016 192 5PX 0.00000 0.11506 193 5PY 0.00000 0.00000 0.05859 194 5PZ 0.16654 0.00000 0.00000 0.13234 Gross orbital populations: 1 1 1 Cu 1S 2.00381 2 2S 0.61604 3 3S -0.16010 4 4PX 1.99484 5 4PY 1.99460 6 4PZ 1.99499 7 5PX 0.18654 8 5PY 0.14120 9 5PZ 0.19873 10 6PX 0.02120 11 6PY -0.00534 12 6PZ 0.02080 13 7D 0 1.63577 14 7D+1 1.64118 15 7D-1 1.65226 16 7D+2 1.64580 17 7D-2 1.64905 18 8D 0 0.31997 19 8D+1 0.31944 20 8D-1 0.31639 21 8D+2 0.31517 22 8D-2 0.31783 23 2 Cu 1S 2.00550 24 2S 0.71730 25 3S 0.40302 26 4PX 1.99434 27 4PY 1.99462 28 4PZ 1.99458 29 5PX 0.07143 30 5PY 0.05211 31 5PZ 0.06117 32 6PX 0.03498 33 6PY -0.02081 34 6PZ 0.00949 35 7D 0 1.65570 36 7D+1 1.64322 37 7D-1 1.64546 38 7D+2 1.64827 39 7D-2 1.65051 40 8D 0 0.32300 41 8D+1 0.32592 42 8D-1 0.32366 43 8D+2 0.32495 44 8D-2 0.32297 45 3 Cu 1S 2.00381 46 2S 0.61588 47 3S -0.16044 48 4PX 1.99510 49 4PY 1.99516 50 4PZ 1.99417 51 5PX 0.21224 52 5PY 0.22348 53 5PZ 0.09061 54 6PX 0.01873 55 6PY 0.01358 56 6PZ 0.00414 57 7D 0 1.64857 58 7D+1 1.64563 59 7D-1 1.65456 60 7D+2 1.64077 61 7D-2 1.63452 62 8D 0 0.31786 63 8D+1 0.31729 64 8D-1 0.31419 65 8D+2 0.31923 66 8D-2 0.32018 67 4 Cu 1S 2.00554 68 2S 0.75580 69 3S 0.33815 70 4PX 1.99471 71 4PY 1.99441 72 4PZ 1.99484 73 5PX 0.05101 74 5PY 0.06215 75 5PZ 0.04658 76 6PX 0.00982 77 6PY 0.04980 78 6PZ -0.00590 79 7D 0 1.65740 80 7D+1 1.65403 81 7D-1 1.63738 82 7D+2 1.63961 83 7D-2 1.64597 84 8D 0 0.32215 85 8D+1 0.32208 86 8D-1 0.32423 87 8D+2 0.32444 88 8D-2 0.32420 89 5 Cu 1S 2.00550 90 2S 0.71691 91 3S 0.40413 92 4PX 1.99477 93 4PY 1.99466 94 4PZ 1.99409 95 5PX 0.05595 96 5PY 0.05348 97 5PZ 0.07642 98 6PX -0.00834 99 6PY -0.01779 100 6PZ 0.04978 101 7D 0 1.64491 102 7D+1 1.64613 103 7D-1 1.63760 104 7D+2 1.65370 105 7D-2 1.66094 106 8D 0 0.32576 107 8D+1 0.32468 108 8D-1 0.32519 109 8D+2 0.32304 110 8D-2 0.32209 111 6 Cu 1S 1.99709 112 2S 0.59964 113 3S -0.31605 114 4PX 1.99539 115 4PY 1.99578 116 4PZ 1.99528 117 5PX 0.30422 118 5PY 0.35252 119 5PZ 0.28722 120 6PX -0.03053 121 6PY 0.05105 122 6PZ -0.05948 123 7D 0 1.66072 124 7D+1 1.65414 125 7D-1 1.61263 126 7D+2 1.61151 127 7D-2 1.63093 128 8D 0 0.30129 129 8D+1 0.30470 130 8D-1 0.31079 131 8D+2 0.30863 132 8D-2 0.30307 133 7 Cu 1S 2.00550 134 2S 0.71704 135 3S 0.40399 136 4PX 1.99437 137 4PY 1.99447 138 4PZ 1.99469 139 5PX 0.06226 140 5PY 0.06493 141 5PZ 0.05865 142 6PX 0.00967 143 6PY 0.01236 144 6PZ 0.00189 145 7D 0 1.65678 146 7D+1 1.65010 147 7D-1 1.64091 148 7D+2 1.64210 149 7D-2 1.65335 150 8D 0 0.32301 151 8D+1 0.32337 152 8D-1 0.32565 153 8D+2 0.32414 154 8D-2 0.32448 155 8 Cu 1S 2.00381 156 2S 0.61592 157 3S -0.15960 158 4PX 1.99434 159 4PY 1.99521 160 4PZ 1.99486 161 5PX 0.10958 162 5PY 0.23450 163 5PZ 0.18205 164 6PX -0.00010 165 6PY 0.01879 166 6PZ 0.01871 167 7D 0 1.63662 168 7D+1 1.64836 169 7D-1 1.64805 170 7D+2 1.65285 171 7D-2 1.63831 172 8D 0 0.31959 173 8D+1 0.31766 174 8D-1 0.31759 175 8D+2 0.31674 176 8D-2 0.31733 177 9 C 1S 1.99857 178 2S 0.89018 179 3S 0.67619 180 4PX 0.63220 181 4PY 0.88275 182 4PZ 0.55566 183 5PX 0.08447 184 5PY 0.05243 185 5PZ 0.09488 186 10 O 1S 1.99922 187 2S 0.99039 188 3S 0.83846 189 4PX 1.11227 190 4PY 1.16527 191 4PZ 1.09618 192 5PX 0.33195 193 5PY 0.19808 194 5PZ 0.37266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.344281 -0.106738 -0.018062 -0.092097 -0.107864 -0.229591 2 Cu -0.106738 19.122406 -0.107296 0.080459 0.088000 -0.028280 3 Cu -0.018062 -0.107296 19.345302 -0.092409 0.037702 -0.230403 4 Cu -0.092097 0.080459 -0.092409 19.071724 0.081462 0.115049 5 Cu -0.107864 0.088000 0.037702 0.081462 19.127066 -0.029845 6 Cu -0.229591 -0.028280 -0.230403 0.115049 -0.029845 19.343004 7 Cu 0.038277 0.087928 -0.107388 0.081281 0.089273 -0.030461 8 Cu -0.018829 0.040486 -0.019159 -0.093375 -0.107140 -0.226030 9 C 0.011807 0.012286 0.011963 -0.003751 0.013809 0.144920 10 O -0.001060 -0.007835 -0.001006 0.000039 -0.008856 0.042183 7 8 9 10 1 Cu 0.038277 -0.018829 0.011807 -0.001060 2 Cu 0.087928 0.040486 0.012286 -0.007835 3 Cu -0.107388 -0.019159 0.011963 -0.001006 4 Cu 0.081281 -0.093375 -0.003751 0.000039 5 Cu 0.089273 -0.107140 0.013809 -0.008856 6 Cu -0.030461 -0.226030 0.144920 0.042183 7 Cu 19.125964 -0.106024 0.013647 -0.008814 8 Cu -0.106024 19.341994 0.010882 -0.001631 9 C 0.013647 0.010882 5.093968 0.557800 10 O -0.008814 -0.001631 0.557800 7.533666 Mulliken atomic charges: 1 1 Cu 0.179875 2 Cu -0.181417 3 Cu 0.180754 4 Cu -0.148383 5 Cu -0.183608 6 Cu 0.129454 7 Cu -0.183683 8 Cu 0.178826 9 C 0.132669 10 O -0.104487 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.179875 2 Cu -0.181417 3 Cu 0.180754 4 Cu -0.148383 5 Cu -0.183608 6 Cu 0.129454 7 Cu -0.183683 8 Cu 0.178826 9 C 0.132669 10 O -0.104487 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3720.8598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2562 Y= -0.4452 Z= 0.0340 Tot= 0.5148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.5008 YY= -117.4976 ZZ= -111.8945 XY= 3.0648 XZ= -0.2865 YZ= 0.5096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7968 YY= -3.2000 ZZ= 2.4032 XY= 3.0648 XZ= -0.2865 YZ= 0.5096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.6453 YYY= 202.4696 ZZZ= -86.6597 XYY= -16.5574 XXY= 61.7604 XXZ= -40.7662 XZZ= 8.2942 YZZ= 54.9075 YYZ= -40.1050 XYZ= -0.6117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1302.1827 YYYY= -2272.4140 ZZZZ= -1085.1790 XXXY= 245.0011 XXXZ= -41.1789 YYYX= 309.7152 YYYZ= 135.9483 ZZZX= -10.3628 ZZZY= 78.0814 XXYY= -592.6096 XXZZ= -403.8489 YYZZ= -550.5072 XXYZ= 45.9959 YYXZ= -6.3398 ZZXY= 75.2479 N-N= 2.113973132781D+03 E-N=-8.338226067160D+03 KE= 1.132179390541D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.27107 29.12426 2 O -10.35227 15.96894 3 O -4.34299 2.68614 4 O -4.30025 2.68355 5 O -4.30001 2.68883 6 O -4.29993 2.68870 7 O -4.28373 2.68764 8 O -4.28371 2.68764 9 O -4.28369 2.68764 10 O -4.27254 2.68790 11 O -2.85377 5.08049 12 O -2.84689 5.08663 13 O -2.84687 5.08658 14 O -2.80872 5.06569 15 O -2.80813 5.07557 16 O -2.80810 5.07563 17 O -2.80714 5.09506 18 O -2.80696 5.09467 19 O -2.80692 5.09478 20 O -2.80660 5.08070 21 O -2.80629 5.08935 22 O -2.80621 5.08900 23 O -2.79291 5.08592 24 O -2.79289 5.08588 25 O -2.79286 5.08581 26 O -2.79016 5.08811 27 O -2.79012 5.08850 28 O -2.79010 5.08873 29 O -2.79008 5.08989 30 O -2.79004 5.08984 31 O -2.79003 5.08983 32 O -2.78193 5.08612 33 O -2.77856 5.08973 34 O -2.77855 5.08973 35 O -1.18802 2.85783 36 O -0.58676 2.51737 37 O -0.48336 2.02953 38 O -0.48334 2.02787 39 O -0.47414 2.37083 40 O -0.35853 1.76158 41 O -0.33647 7.86310 42 O -0.33633 7.86381 43 O -0.32447 8.77413 44 O -0.32440 7.31756 45 O -0.32426 8.56696 46 O -0.32136 7.66051 47 O -0.30924 7.84676 48 O -0.30751 8.35636 49 O -0.30749 8.35600 50 O -0.29897 8.69999 51 O -0.29892 8.70045 52 O -0.29362 8.51017 53 O -0.29056 8.92751 54 O -0.28583 8.73991 55 O -0.28574 8.74269 56 O -0.28481 8.74987 57 O -0.28474 8.74717 58 O -0.27424 9.14704 59 O -0.27422 9.14757 60 O -0.26738 9.16041 61 O -0.26520 9.11748 62 O -0.26518 9.11681 63 O -0.26387 8.89792 64 O -0.26252 9.14259 65 O -0.26249 9.14290 66 O -0.26123 8.72777 67 O -0.25853 9.28079 68 O -0.25851 9.28219 69 O -0.25772 9.43453 70 O -0.25770 9.43406 71 O -0.25685 9.65059 72 O -0.25263 9.41741 73 O -0.25261 9.42373 74 O -0.25256 9.33046 75 O -0.24848 9.40488 76 O -0.24847 9.40616 77 O -0.24816 9.23096 78 O -0.24644 9.73767 79 O -0.24335 9.53417 80 O -0.24332 9.53373 81 O -0.20300 2.64646 82 O -0.20297 2.64641 83 O -0.18695 2.44352 84 V -0.08621 1.93752 85 V -0.08602 1.94010 86 V -0.07930 0.87641 87 V -0.07077 0.95271 88 V -0.07059 0.95097 89 V -0.04250 1.06584 90 V -0.03085 0.89952 91 V -0.03080 0.89484 92 V -0.00554 0.62261 93 V -0.00551 0.62226 94 V -0.00482 0.47302 95 V 0.01920 0.34171 96 V 0.02286 0.44256 97 V 0.02805 0.44503 98 V 0.02824 0.44206 99 V 0.03041 0.49094 100 V 0.03891 0.43896 101 V 0.04219 0.40153 102 V 0.04223 0.40249 103 V 0.04459 0.35564 104 V 0.04469 0.35576 105 V 0.04949 0.37676 106 V 0.04951 0.37830 107 V 0.06113 0.47113 108 V 0.06808 0.48734 109 V 0.07005 0.47717 110 V 0.07009 0.47410 111 V 0.08091 0.28975 112 V 0.08096 0.28937 113 V 0.08225 0.37718 114 V 0.08552 0.23649 115 V 0.08571 0.22835 116 V 0.08574 0.22715 117 V 0.10489 0.58445 118 V 0.10510 0.58752 119 V 0.10590 0.51866 120 V 0.10815 0.84583 121 V 0.11878 0.31646 122 V 0.11897 0.31767 123 V 0.15521 0.89548 124 V 0.15528 0.89592 125 V 0.19959 1.24339 126 V 0.21406 0.98612 127 V 0.22796 1.45869 128 V 0.22849 1.45952 129 V 0.24393 1.23338 130 V 0.24889 1.29075 131 V 0.24967 1.29993 132 V 0.25848 1.32737 133 V 0.28898 1.23766 134 V 0.28962 1.23594 135 V 0.30379 1.71916 136 V 0.32174 1.51632 137 V 0.32179 1.51538 138 V 0.34654 1.80633 139 V 0.39683 1.43104 140 V 0.39915 1.42639 141 V 0.53552 2.72314 142 V 0.64085 3.57759 143 V 0.65956 3.95868 144 V 0.65983 3.95017 145 V 0.67474 4.22332 146 V 0.67492 4.21729 147 V 0.67928 3.53496 148 V 0.69818 4.05885 149 V 0.70934 3.81885 150 V 0.70994 3.82935 151 V 0.74882 3.69213 152 V 0.75149 3.73355 153 V 0.79121 4.63607 154 V 0.79637 4.19380 155 V 0.79680 4.15346 156 V 0.83493 3.32162 157 V 0.85988 4.31797 158 V 0.86012 4.30090 159 V 0.86420 4.42701 160 V 0.86920 4.32735 161 V 0.87114 4.33473 162 V 0.88266 4.55862 163 V 0.88391 4.55068 164 V 0.89055 4.03316 165 V 0.93551 3.94516 166 V 0.99734 4.00765 167 V 1.05829 4.52815 168 V 1.05855 4.53036 169 V 1.06013 4.56329 170 V 1.06017 4.56559 171 V 1.08670 4.44225 172 V 1.17078 4.14980 173 V 1.17960 4.26707 174 V 1.17974 4.26739 175 V 1.23148 4.66274 176 V 1.23322 4.66604 177 V 1.28211 4.66821 178 V 1.31034 4.62841 179 V 1.31070 4.62700 180 V 1.31675 4.68109 181 V 1.31710 4.68122 182 V 1.32180 4.63600 183 V 1.33010 4.66500 184 V 1.33086 4.66563 185 V 1.35457 4.81882 186 V 1.52251 2.35411 187 V 1.64190 3.76710 188 V 1.83994 1.96639 189 V 1.84176 1.96483 190 V 2.01987 1.86647 191 V 2.30405 1.36982 192 V 2.31087 1.37849 193 V 3.67490 1.42133 194 V 11.94034 3.23449 Total kinetic energy from orbitals= 1.132179390541D+03 Leave Link 601 at Mon Jun 2 01:48:03 2008, MaxMem= 6291456000 cpu: 2.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\SP\RTD-B3LYP-FC\LANL2DZ\C1Cu8O1\ZNAMESKI\02-Jun-2 008\0\\#P B3LYP/LANL2DZ TD(root=60) SCF=(MaxCycles=900) nosymm Pop=Ful l\\Cu8CO06_001TD\\0,1\Cu,0,0.665734,0.947935,0.81441\Cu,0,1.948355,-0. 088796,-1.0385\Cu,0,-0.516759,0.116503,-1.220897\Cu,0,-1.432484,2.0892 39,0.034155\Cu,0,0.273483,-0.633899,2.682401\Cu,0,0.587072,-1.658354,0 .393822\Cu,0,-1.674013,-2.006797,-0.671751\Cu,0,-1.532895,-0.211409,1. 035629\C,0,1.464675,-3.352669,0.58742\O,0,1.979783,-4.394898,0.717257\ \Version=IA64L-G03RevE.01\HF=-1682.750308\RMSD=6.412e-09\Thermal=0.\PG =C01 [X(C1Cu8O1)]\\@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 29 minutes 19.1 seconds. File lengths (MBytes): RWF= 856 Int= 0 D2E= 0 Chk= 103 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 01:48:09 2008.