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/331903/Gau-5794.inp -scrdir=/scratch/batch/331903/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 5799. 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 11-Apr-2008 ****************************************** %chk=Cu8CO04.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=1200MW -------------------------------------------------------------- #P B3LYP/LANL2DZ Opt nosymm Pop=Full Freq(Raman) Geom=AllCheck -------------------------------------------------------------- 1/14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Apr 11 13:47:12 2008, MaxMem= 1258291200 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------- Cu8CO04 ------- Redundant internal coordinates taken from checkpoint file: Cu8CO04.chk Charge = 0 Multiplicity = 1 Cu,0,0.2144538023,-2.2754936723,0.1255319209 Cu,0,2.0404091938,-0.5702101106,0.5275666805 Cu,0,0.5396068395,-0.6456036366,-1.783869616 Cu,0,-1.4658602542,-0.3897321166,-0.4071630149 Cu,0,-0.0386630806,-0.3156742255,1.7919610534 Cu,0,0.4273980386,1.2289134292,-0.1267821593 Cu,0,-1.8564825727,-1.9416093525,1.4605443261 Cu,0,-1.5749297834,1.6072675084,1.1567312093 C,0,0.8566719001,-4.0394489916,-0.2344005619 O,0,1.2330065063,-5.1276841919,-0.4388468077 Recover connectivity data from disk. 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= -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -3.6000000 -5.6000000 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 Fri Apr 11 13:47:13 2008, MaxMem= 1258291200 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5306 estimate D2E/DX2 ! ! R2 R(1,3) 2.5314 estimate D2E/DX2 ! ! R3 R(1,4) 2.5813 estimate D2E/DX2 ! ! R4 R(1,5) 2.5849 estimate D2E/DX2 ! ! R5 R(1,6) 3.5199 estimate D2E/DX2 ! ! R6 R(1,7) 2.4865 estimate D2E/DX2 ! ! R7 R(1,8) 4.3979 estimate D2E/DX2 ! ! R8 R(1,9) 1.9114 estimate D2E/DX2 ! ! R9 R(2,3) 2.757 estimate D2E/DX2 ! ! R10 R(2,6) 2.5034 estimate D2E/DX2 ! ! R11 R(3,4) 2.446 estimate D2E/DX2 ! ! R12 R(3,6) 2.5045 estimate D2E/DX2 ! ! R13 R(4,7) 2.4595 estimate D2E/DX2 ! ! R14 R(4,8) 2.5388 estimate D2E/DX2 ! ! R15 R(5,6) 2.5069 estimate D2E/DX2 ! ! R16 R(5,8) 2.5419 estimate D2E/DX2 ! ! R17 R(6,8) 2.4083 estimate D2E/DX2 ! ! R18 R(7,8) 3.573 estimate D2E/DX2 ! ! R19 R(9,10) 1.1695 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.584 estimate D2E/DX2 ! ! A2 A(2,1,5) 57.1341 estimate D2E/DX2 ! ! A3 A(2,1,7) 115.1626 estimate D2E/DX2 ! ! A4 A(2,1,8) 70.2075 estimate D2E/DX2 ! ! A5 A(2,1,9) 114.165 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.612 estimate D2E/DX2 ! ! A7 A(3,1,7) 115.1826 estimate D2E/DX2 ! ! A8 A(3,1,8) 70.164 estimate D2E/DX2 ! ! A9 A(3,1,9) 114.1419 estimate D2E/DX2 ! ! A10 A(4,1,5) 61.0155 estimate D2E/DX2 ! ! A11 A(4,1,6) 45.3538 estimate D2E/DX2 ! ! A12 A(4,1,9) 148.6524 estimate D2E/DX2 ! ! A13 A(5,1,7) 58.0289 estimate D2E/DX2 ! ! A14 A(5,1,9) 148.646 estimate D2E/DX2 ! ! A15 A(6,1,7) 87.4314 estimate D2E/DX2 ! ! A16 A(6,1,9) 152.2462 estimate D2E/DX2 ! ! A17 A(7,1,9) 120.3224 estimate D2E/DX2 ! ! A18 A(8,1,9) 174.6371 estimate D2E/DX2 ! ! A19 A(2,3,4) 88.3714 estimate D2E/DX2 ! ! A20 A(4,3,6) 60.8272 estimate D2E/DX2 ! ! A21 A(3,4,7) 119.4478 estimate D2E/DX2 ! ! A22 A(3,4,8) 117.6597 estimate D2E/DX2 ! ! A23 A(2,6,5) 58.461 estimate D2E/DX2 ! ! A24 A(2,6,8) 120.6187 estimate D2E/DX2 ! ! A25 A(3,6,5) 93.072 estimate D2E/DX2 ! ! A26 A(3,6,8) 120.4955 estimate D2E/DX2 ! ! A27 A(4,8,5) 62.1557 estimate D2E/DX2 ! ! A28 A(4,8,6) 60.8177 estimate D2E/DX2 ! ! A29 A(5,8,7) 43.5298 estimate D2E/DX2 ! ! A30 A(6,8,7) 87.4088 estimate D2E/DX2 ! ! A31 A(1,9,10) 178.7949 estimate D2E/DX2 ! ! A32 L(2,6,8,4,-1) 155.1358 estimate D2E/DX2 ! ! A33 L(6,8,7,3,-1) 95.1208 estimate D2E/DX2 ! ! A34 L(2,6,8,4,-2) 123.3216 estimate D2E/DX2 ! ! A35 L(6,8,7,3,-2) 134.9177 estimate D2E/DX2 ! ! D1 D(2,1,9,10) 134.1456 estimate D2E/DX2 ! ! D2 D(3,1,9,10) -152.5584 estimate D2E/DX2 ! ! D3 D(4,1,9,10) -86.5619 estimate D2E/DX2 ! ! D4 D(5,1,9,10) 68.1455 estimate D2E/DX2 ! ! D5 D(6,1,9,10) 170.789 estimate D2E/DX2 ! ! D6 D(7,1,9,10) -9.2054 estimate D2E/DX2 ! ! D7 D(8,1,9,10) -9.8213 estimate D2E/DX2 ! ! D8 D(2,3,4,7) -53.4005 estimate D2E/DX2 ! ! D9 D(2,3,4,8) 55.5077 estimate D2E/DX2 ! ! D10 D(6,3,4,7) -105.4334 estimate D2E/DX2 ! ! D11 D(6,3,4,8) 3.4749 estimate D2E/DX2 ! ! D12 D(4,3,6,5) 55.5954 estimate D2E/DX2 ! ! D13 D(4,3,6,8) -3.7659 estimate D2E/DX2 ! ! D14 D(3,4,8,5) -73.8997 estimate D2E/DX2 ! ! D15 D(3,4,8,6) -3.6141 estimate D2E/DX2 ! ! D16 D(2,6,8,4) -75.8534 estimate D2E/DX2 ! ! D17 D(2,6,8,7) -39.6151 estimate D2E/DX2 ! ! D18 D(3,6,8,4) 3.6283 estimate D2E/DX2 ! ! D19 D(3,6,8,7) 39.8665 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 83 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 11 13:47:13 2008, MaxMem= 1258291200 cpu: 0.1 (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 0.214454 -2.275494 0.125532 2 29 0 2.040409 -0.570210 0.527567 3 29 0 0.539607 -0.645604 -1.783870 4 29 0 -1.465860 -0.389732 -0.407163 5 29 0 -0.038663 -0.315674 1.791961 6 29 0 0.427398 1.228913 -0.126782 7 29 0 -1.856483 -1.941609 1.460544 8 29 0 -1.574930 1.607268 1.156731 9 6 0 0.856672 -4.039449 -0.234401 10 8 0 1.233007 -5.127684 -0.438847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.530561 0.000000 3 Cu 2.531419 2.756960 0.000000 4 Cu 2.581340 3.633210 2.445954 0.000000 5 Cu 2.584946 2.446635 3.637281 2.622694 0.000000 6 Cu 3.519926 2.503362 2.504465 2.506602 2.506898 7 Cu 2.486466 4.235203 4.236401 2.459520 2.461294 8 Cu 4.397852 4.267075 4.265422 2.538832 2.541916 9 C 1.911422 3.743988 3.744272 4.329484 4.332928 10 O 3.080741 4.728258 4.730638 5.452804 5.454272 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.217574 0.000000 8 Cu 2.408293 3.572968 0.000000 9 C 5.286918 3.825569 6.303439 0.000000 10 O 6.415039 4.827391 7.469267 1.169479 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): 0.3798401 0.2748780 0.2238289 Leave Link 202 at Fri Apr 11 13:47:13 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2125.0395683332 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 Fri Apr 11 13:47:14 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. 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= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Fri Apr 11 13:47:17 2008, MaxMem= 1258291200 cpu: 10.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 11 13:47:17 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1521.22987233197 Leave Link 401 at Fri Apr 11 13:47:19 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234403. IEnd= 284439 IEndB= 284439 NGot=1258291200 MDV=1012634608 LenX=1012634608 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= -1679.68136914952 DIIS: error= 1.30D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1679.68136914952 IErMin= 1 ErrMin= 1.30D-01 ErrMax= 1.30D-01 EMaxC= 1.00D-01 BMatC= 3.97D+00 BMatP= 3.97D+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= -0.026 Goal= None Shift= 0.000 GapD= -0.026 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=3.56D+00 MaxDP=1.56D+02 OVMax= 9.83D-01 Cycle 2 Pass 1 IDiag 1: E= -1677.00884997243 Delta-E= 2.672519177092 Rises=F Damp=T DIIS: error= 4.43D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1679.68136914952 IErMin= 2 ErrMin= 4.43D-02 ErrMax= 4.43D-02 EMaxC= 1.00D-01 BMatC= 4.50D-01 BMatP= 3.97D+00 IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-01 Coeff-Com: -0.537D-01 0.105D+01 Coeff-En: 0.733D+00 0.267D+00 Coeff: 0.295D+00 0.705D+00 Gap= -0.133 Goal= None Shift= 0.000 RMSDP=4.45D-01 MaxDP=1.94D+01 DE= 2.67D+00 OVMax= 8.56D-01 Cycle 3 Pass 1 IDiag 1: E= -1680.53027462381 Delta-E= -3.521424651379 Rises=F Damp=F DIIS: error= 1.02D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1680.53027462381 IErMin= 2 ErrMin= 4.43D-02 ErrMax= 1.02D-01 EMaxC= 1.00D-01 BMatC= 1.78D+00 BMatP= 4.50D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.314D+00 0.103D+00 0.583D+00 Coeff: 0.314D+00 0.103D+00 0.583D+00 Gap= 0.728 Goal= None Shift= 0.000 RMSDP=4.66D-01 MaxDP=3.62D+01 DE=-3.52D+00 OVMax= 7.42D-01 Cycle 4 Pass 1 IDiag 1: E= -1547.48232555640 Delta-E= 133.047949067409 Rises=F Damp=F DIIS: error= 4.48D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1680.53027462381 IErMin= 2 ErrMin= 4.43D-02 ErrMax= 4.48D-01 EMaxC= 1.00D-01 BMatC= 9.20D+01 BMatP= 4.50D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.364D+00 0.573D-02 0.591D+00 0.389D-01 Coeff: 0.364D+00 0.573D-02 0.591D+00 0.389D-01 Gap= 0.021 Goal= None Shift= 0.000 RMSDP=4.46D-01 MaxDP=3.41D+01 DE= 1.33D+02 OVMax= 9.03D-01 Cycle 5 Pass 1 IDiag 1: E= -1648.65662762468 Delta-E= -101.174302068275 Rises=F Damp=F DIIS: error= 2.48D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -1680.53027462381 IErMin= 2 ErrMin= 4.43D-02 ErrMax= 2.48D-01 EMaxC= 1.00D-01 BMatC= 3.46D+01 BMatP= 4.50D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.365D+00 0.408D-02 0.545D+00 0.273D-01 0.587D-01 Coeff: 0.365D+00 0.408D-02 0.545D+00 0.273D-01 0.587D-01 Gap= -0.051 Goal= None Shift= 0.000 RMSDP=6.75D-02 MaxDP=4.38D+00 DE=-1.01D+02 OVMax= 8.25D-01 Cycle 6 Pass 1 IDiag 1: E= -1671.58481883856 Delta-E= -22.928191213881 Rises=F Damp=F DIIS: error= 1.34D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -1680.53027462381 IErMin= 2 ErrMin= 4.43D-02 ErrMax= 1.34D-01 EMaxC= 1.00D-01 BMatC= 1.10D+01 BMatP= 4.50D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.316D+00 0.000D+00 0.479D+00 0.000D+00 0.446D-01 0.161D+00 Coeff: 0.316D+00 0.000D+00 0.479D+00 0.000D+00 0.446D-01 0.161D+00 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.47D-02 MaxDP=5.08D-01 DE=-2.29D+01 OVMax= 7.85D-01 Cycle 7 Pass 1 IDiag 1: E= -1680.26702091798 Delta-E= -8.682202079424 Rises=F Damp=F DIIS: error= 9.77D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 3 EnMin= -1680.53027462381 IErMin= 2 ErrMin= 4.43D-02 ErrMax= 9.77D-02 EMaxC= 1.00D-01 BMatC= 3.05D+00 BMatP= 4.50D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.200D+00 0.000D+00 0.361D+00 0.000D+00 0.000D+00 0.938D-01 Coeff-En: 0.345D+00 Coeff: 0.200D+00 0.000D+00 0.361D+00 0.000D+00 0.000D+00 0.938D-01 Coeff: 0.345D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.62D-02 MaxDP=5.55D-01 DE=-8.68D+00 OVMax= 5.33D-01 Cycle 8 Pass 1 IDiag 1: E= -1682.09006283808 Delta-E= -1.823041920097 Rises=F Damp=F DIIS: error= 4.13D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.09006283808 IErMin= 8 ErrMin= 4.13D-02 ErrMax= 4.13D-02 EMaxC= 1.00D-01 BMatC= 8.38D-01 BMatP= 4.50D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.135D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.219D+00 0.647D+00 Coeff: 0.000D+00 0.000D+00 0.135D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.219D+00 0.647D+00 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=1.10D-02 MaxDP=1.99D-01 DE=-1.82D+00 OVMax= 2.82D-01 Cycle 9 Pass 1 IDiag 1: E= -1681.95003723313 Delta-E= 0.140025604948 Rises=F Damp=F DIIS: error= 4.32D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1682.09006283808 IErMin= 8 ErrMin= 4.13D-02 ErrMax= 4.32D-02 EMaxC= 1.00D-01 BMatC= 1.08D+00 BMatP= 4.50D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.406D-01 0.526D+00 0.433D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.406D-01 0.526D+00 0.433D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.81D-03 MaxDP=1.48D-01 DE= 1.40D-01 OVMax= 2.12D-01 Cycle 10 Pass 1 IDiag 1: E= -1682.41228374724 Delta-E= -0.462246514106 Rises=F Damp=F DIIS: error= 3.25D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.41228374724 IErMin=10 ErrMin= 3.25D-02 ErrMax= 3.25D-02 EMaxC= 1.00D-01 BMatC= 3.83D-01 BMatP= 4.50D-01 IDIUse=3 WtCom= 6.75D-01 WtEn= 3.25D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.104D-01 0.730D-01-0.219D-02 0.526D-03-0.786D-02 0.187D-01 Coeff-Com: -0.653D-01 0.256D+00 0.306D+00 0.431D+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 0.312D+00 0.284D+00 0.403D+00 Coeff: -0.700D-02 0.493D-01-0.148D-02 0.355D-03-0.531D-02 0.126D-01 Coeff: -0.441D-01 0.274D+00 0.299D+00 0.422D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=5.14D-03 MaxDP=1.37D-01 DE=-4.62D-01 OVMax= 2.09D-01 Cycle 11 Pass 1 IDiag 1: E= -1682.71258692201 Delta-E= -0.300303174775 Rises=F Damp=F DIIS: error= 1.11D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.71258692201 IErMin=11 ErrMin= 1.11D-02 ErrMax= 1.11D-02 EMaxC= 1.00D-01 BMatC= 3.61D-02 BMatP= 3.83D-01 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01 Coeff-Com: -0.532D-01 0.776D-01 0.215D-02 0.909D-03-0.482D-03 0.103D-02 Coeff-Com: -0.284D-01 0.531D-01 0.721D-01 0.193D+00 0.682D+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 0.937D-01 0.906D+00 Coeff: -0.473D-01 0.690D-01 0.191D-02 0.808D-03-0.428D-03 0.919D-03 Coeff: -0.252D-01 0.472D-01 0.641D-01 0.182D+00 0.707D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.36D-03 MaxDP=3.14D-02 DE=-3.00D-01 OVMax= 5.78D-02 Cycle 12 Pass 1 IDiag 1: E= -1682.72162070083 Delta-E= -0.009033778812 Rises=F Damp=F DIIS: error= 9.60D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.72162070083 IErMin=12 ErrMin= 9.60D-03 ErrMax= 9.60D-03 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 3.61D-02 IDIUse=3 WtCom= 9.04D-01 WtEn= 9.60D-02 EnCoef did 6 forward-backward iterations Coeff-Com: -0.663D-01 0.664D-01-0.241D-02-0.144D-03 0.174D-03 0.123D-02 Coeff-Com: 0.511D-02 0.752D-02 0.762D-02 0.500D-01 0.487D+00 0.444D+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 0.232D-01 0.321D+00 0.656D+00 Coeff: -0.599D-01 0.600D-01-0.218D-02-0.131D-03 0.158D-03 0.111D-02 Coeff: 0.462D-02 0.679D-02 0.689D-02 0.474D-01 0.471D+00 0.464D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=7.02D-04 MaxDP=2.06D-02 DE=-9.03D-03 OVMax= 4.42D-02 Cycle 13 Pass 1 IDiag 1: E= -1682.73171915554 Delta-E= -0.010098454717 Rises=F Damp=F DIIS: error= 7.46D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.73171915554 IErMin=13 ErrMin= 7.46D-03 ErrMax= 7.46D-03 EMaxC= 1.00D-01 BMatC= 1.65D-02 BMatP= 3.04D-02 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.46D-02 Coeff-Com: -0.658D-01 0.611D-01-0.240D-02-0.103D-03 0.575D-04 0.185D-02 Coeff-Com: 0.763D-02 0.832D-02 0.460D-02 0.201D-01 0.257D+00 0.287D+00 Coeff-Com: 0.421D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.609D-01 0.566D-01-0.222D-02-0.952D-04 0.532D-04 0.171D-02 Coeff: 0.706D-02 0.770D-02 0.426D-02 0.186D-01 0.237D+00 0.266D+00 Coeff: 0.464D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.75D-04 MaxDP=5.63D-03 DE=-1.01D-02 OVMax= 1.21D-02 Cycle 14 Pass 1 IDiag 1: E= -1682.73174094658 Delta-E= -0.000021791038 Rises=F Damp=F DIIS: error= 8.11D-03 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.73174094658 IErMin=13 ErrMin= 7.46D-03 ErrMax= 8.11D-03 EMaxC= 1.00D-01 BMatC= 1.70D-02 BMatP= 1.65D-02 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.46D-02 Coeff-Com: -0.645D-01 0.575D-01-0.130D-02-0.844D-04 0.200D-03 0.166D-02 Coeff-Com: 0.901D-02 0.127D-01 0.398D-02-0.645D-03 0.368D-01 0.411D-01 Coeff-Com: 0.370D+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 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.488D+00 0.512D+00 Coeff: -0.596D-01 0.532D-01-0.121D-02-0.781D-04 0.185D-03 0.153D-02 Coeff: 0.833D-02 0.117D-01 0.368D-02-0.597D-03 0.341D-01 0.380D-01 Coeff: 0.379D+00 0.532D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=3.40D-03 DE=-2.18D-05 OVMax= 6.32D-03 Cycle 15 Pass 1 IDiag 1: E= -1682.73359468303 Delta-E= -0.001853736452 Rises=F Damp=F DIIS: error= 7.67D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.73359468303 IErMin=13 ErrMin= 7.46D-03 ErrMax= 7.67D-03 EMaxC= 1.00D-01 BMatC= 1.49D-02 BMatP= 1.65D-02 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.46D-02 Coeff-Com: -0.539D-01 0.473D-01-0.203D-03-0.611D-04 0.518D-03 0.164D-02 Coeff-Com: 0.737D-02 0.164D-01-0.106D-02-0.106D-01-0.233D+00-0.302D+00 Coeff-Com: -0.144D+00 0.136D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.499D-01 0.438D-01-0.188D-03-0.565D-04 0.479D-03 0.152D-02 Coeff: 0.682D-02 0.152D-01-0.981D-03-0.976D-02-0.216D+00-0.279D+00 Coeff: -0.133D+00 0.126D+00 0.150D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.56D-04 MaxDP=7.30D-03 DE=-1.85D-03 OVMax= 8.07D-03 Cycle 16 Pass 1 IDiag 1: E= -1682.73755007382 Delta-E= -0.003955390787 Rises=F Damp=F DIIS: error= 6.26D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.73755007382 IErMin=16 ErrMin= 6.26D-03 ErrMax= 6.26D-03 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 1.49D-02 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.26D-02 Coeff-Com: -0.287D-01 0.277D-01 0.184D-03-0.511D-04 0.317D-03 0.957D-03 Coeff-Com: 0.522D-02 0.183D-01-0.907D-02-0.242D-02-0.304D+00-0.431D+00 Coeff-Com: -0.949D+00-0.889D+00 0.227D+01 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.269D-01 0.260D-01 0.173D-03-0.479D-04 0.297D-03 0.897D-03 Coeff: 0.489D-02 0.172D-01-0.850D-02-0.227D-02-0.285D+00-0.404D+00 Coeff: -0.889D+00-0.833D+00 0.212D+01 0.128D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.56D-04 MaxDP=1.06D-02 DE=-3.96D-03 OVMax= 1.24D-02 Cycle 17 Pass 1 IDiag 1: E= -1682.74373551401 Delta-E= -0.006185440195 Rises=F Damp=F DIIS: error= 4.25D-03 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.74373551401 IErMin=17 ErrMin= 4.25D-03 ErrMax= 4.25D-03 EMaxC= 1.00D-01 BMatC= 3.48D-03 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.25D-02 Coeff-Com: -0.369D-03 0.385D-02-0.400D-03-0.103D-04 0.687D-04 0.389D-03 Coeff-Com: 0.198D-02 0.891D-02-0.108D-01 0.507D-02-0.140D+00-0.221D+00 Coeff-Com: -0.104D+01-0.125D+01 0.107D+01 0.180D+01 0.777D+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 0.100D+01 Coeff: -0.353D-03 0.369D-02-0.383D-03-0.990D-05 0.658D-04 0.373D-03 Coeff: 0.190D-02 0.853D-02-0.103D-01 0.485D-02-0.134D+00-0.211D+00 Coeff: -0.997D+00-0.120D+01 0.103D+01 0.172D+01 0.787D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.39D-04 MaxDP=1.89D-02 DE=-6.19D-03 OVMax= 2.27D-02 Cycle 18 Pass 1 IDiag 1: E= -1682.74687586424 Delta-E= -0.003140350222 Rises=F Damp=F DIIS: error= 4.74D-04 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.74687586424 IErMin=18 ErrMin= 4.74D-04 ErrMax= 4.74D-04 EMaxC= 1.00D-01 BMatC= 6.14D-05 BMatP= 3.48D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03 Coeff-Com: 0.236D-02-0.189D-03 0.122D-03 0.226D-04 0.328D-04-0.222D-03 Coeff-Com: -0.110D-04 0.203D-02-0.118D-02 0.437D-02-0.202D-01-0.362D-01 Coeff-Com: -0.267D+00-0.473D+00 0.116D+00 0.588D+00 0.431D+00 0.654D+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: 0.235D-02-0.188D-03 0.122D-03 0.225D-04 0.327D-04-0.220D-03 Coeff: -0.109D-04 0.202D-02-0.117D-02 0.435D-02-0.201D-01-0.360D-01 Coeff: -0.266D+00-0.471D+00 0.115D+00 0.585D+00 0.429D+00 0.656D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=2.52D-03 DE=-3.14D-03 OVMax= 6.31D-03 Cycle 19 Pass 1 IDiag 1: E= -1682.74697134956 Delta-E= -0.000095485326 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.74697134956 IErMin=19 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 6.14D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: 0.935D-03-0.853D-04 0.135D-03 0.112D-04-0.166D-04-0.904D-04 Coeff-Com: -0.165D-03 0.254D-03 0.449D-03 0.216D-02-0.734D-02-0.868D-02 Coeff-Com: -0.690D-01-0.159D+00-0.362D-01 0.217D+00 0.207D+00 0.429D+00 Coeff-Com: 0.424D+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 0.127D-01 Coeff-En: 0.987D+00 Coeff: 0.933D-03-0.852D-04 0.135D-03 0.112D-04-0.166D-04-0.902D-04 Coeff: -0.165D-03 0.254D-03 0.448D-03 0.216D-02-0.733D-02-0.867D-02 Coeff: -0.689D-01-0.159D+00-0.361D-01 0.217D+00 0.206D+00 0.429D+00 Coeff: 0.424D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=5.57D-04 DE=-9.55D-05 OVMax= 1.19D-03 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.74698152786 Delta-E= -0.000010178297 Rises=F Damp=F DIIS: error= 8.36D-05 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.74698152786 IErMin=20 ErrMin= 8.36D-05 ErrMax= 8.36D-05 EMaxC= 1.00D-01 BMatC= 2.50D-06 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.228D-04 0.360D-04 0.182D-06-0.489D-05-0.169D-04 Coeff-Com: -0.428D-04-0.118D-03 0.806D-03 0.431D-03 0.748D-03 0.683D-03 Coeff-Com: 0.348D-02 0.777D-02-0.424D-01 0.256D-01 0.278D-01 0.109D+00 Coeff-Com: 0.255D+00 0.611D+00 Coeff: -0.116D-03 0.228D-04 0.360D-04 0.182D-06-0.489D-05-0.169D-04 Coeff: -0.428D-04-0.118D-03 0.806D-03 0.431D-03 0.748D-03 0.683D-03 Coeff: 0.348D-02 0.777D-02-0.424D-01 0.256D-01 0.278D-01 0.109D+00 Coeff: 0.255D+00 0.611D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=3.57D-04 DE=-1.02D-05 OVMax= 6.71D-04 Cycle 21 Pass 1 IDiag 1: E= -1682.74698377138 Delta-E= -0.000002243519 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.74698377138 IErMin=20 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 2.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-03 0.343D-04 0.103D-06-0.417D-05-0.272D-06-0.141D-04 Coeff-Com: -0.885D-04 0.521D-03 0.643D-04 0.118D-02 0.920D-03 0.725D-02 Coeff-Com: 0.139D-01-0.216D-01 0.211D-02 0.913D-03 0.330D-01 0.103D+00 Coeff-Com: 0.379D+00 0.480D+00 Coeff: -0.160D-03 0.343D-04 0.103D-06-0.417D-05-0.272D-06-0.141D-04 Coeff: -0.885D-04 0.521D-03 0.643D-04 0.118D-02 0.920D-03 0.725D-02 Coeff: 0.139D-01-0.216D-01 0.211D-02 0.913D-03 0.330D-01 0.103D+00 Coeff: 0.379D+00 0.480D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.22D-06 MaxDP=1.01D-04 DE=-2.24D-06 OVMax= 2.86D-04 Cycle 22 Pass 1 IDiag 1: E= -1682.74698403087 Delta-E= -0.000000259497 Rises=F Damp=F DIIS: error= 7.91D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.74698403087 IErMin=20 ErrMin= 7.91D-06 ErrMax= 7.91D-06 EMaxC= 1.00D-01 BMatC= 5.79D-08 BMatP= 2.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-04 0.295D-04-0.111D-04 0.254D-05 0.342D-05-0.387D-04 Coeff-Com: 0.171D-03-0.877D-04 0.260D-03 0.428D-04 0.359D-02 0.637D-02 Coeff-Com: -0.261D-02-0.264D-02-0.880D-02-0.468D-02-0.122D-01 0.940D-01 Coeff-Com: 0.340D+00 0.587D+00 Coeff: -0.785D-04 0.295D-04-0.111D-04 0.254D-05 0.342D-05-0.387D-04 Coeff: 0.171D-03-0.877D-04 0.260D-03 0.428D-04 0.359D-02 0.637D-02 Coeff: -0.261D-02-0.264D-02-0.880D-02-0.468D-02-0.122D-01 0.940D-01 Coeff: 0.340D+00 0.587D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=3.93D-05 DE=-2.59D-07 OVMax= 8.29D-05 Cycle 23 Pass 1 IDiag 1: E= -1682.74698404459 Delta-E= -0.000000013712 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.74698404459 IErMin=19 ErrMin= 7.91D-06 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 5.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-04 0.167D-04-0.708D-05 0.702D-05-0.104D-04 0.185D-04 Coeff-Com: -0.444D-04-0.151D-03-0.163D-03 0.686D-03 0.120D-02 0.177D-02 Coeff-Com: -0.508D-03-0.685D-02-0.828D-02-0.311D-01-0.150D-01 0.137D+00 Coeff-Com: 0.490D+00 0.432D+00 Coeff: -0.143D-04 0.167D-04-0.708D-05 0.702D-05-0.104D-04 0.185D-04 Coeff: -0.444D-04-0.151D-03-0.163D-03 0.686D-03 0.120D-02 0.177D-02 Coeff: -0.508D-03-0.685D-02-0.828D-02-0.311D-01-0.150D-01 0.137D+00 Coeff: 0.490D+00 0.432D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=3.38D-05 DE=-1.37D-08 OVMax= 1.16D-04 Cycle 24 Pass 1 IDiag 1: E= -1682.74698408360 Delta-E= -0.000000039013 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.74698408360 IErMin=20 ErrMin= 3.36D-06 ErrMax= 3.36D-06 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 2.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-05-0.119D-05 0.189D-05-0.970D-07-0.799D-05 0.240D-06 Coeff-Com: -0.450D-04-0.121D-04 0.104D-03-0.315D-03 0.393D-03-0.156D-03 Coeff-Com: -0.115D-02-0.170D-02-0.757D-02-0.124D-01 0.113D-01 0.880D-01 Coeff-Com: 0.121D+00 0.802D+00 Coeff: 0.231D-05-0.119D-05 0.189D-05-0.970D-07-0.799D-05 0.240D-06 Coeff: -0.450D-04-0.121D-04 0.104D-03-0.315D-03 0.393D-03-0.156D-03 Coeff: -0.115D-02-0.170D-02-0.757D-02-0.124D-01 0.113D-01 0.880D-01 Coeff: 0.121D+00 0.802D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.68D-07 MaxDP=1.84D-05 DE=-3.90D-08 OVMax= 1.98D-05 Cycle 25 Pass 1 IDiag 1: E= -1682.74698408632 Delta-E= -0.000000002718 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.74698408632 IErMin=20 ErrMin= 2.77D-07 ErrMax= 2.77D-07 EMaxC= 1.00D-01 BMatC= 4.87D-11 BMatP= 3.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-07 0.142D-06 0.960D-06-0.402D-05 0.110D-06-0.259D-04 Coeff-Com: -0.101D-04 0.858D-04-0.346D-04 0.160D-03-0.296D-03-0.359D-03 Coeff-Com: -0.786D-03-0.254D-02-0.520D-02 0.140D-02 0.241D-01 0.399D-01 Coeff-Com: 0.373D+00 0.571D+00 Coeff: -0.569D-07 0.142D-06 0.960D-06-0.402D-05 0.110D-06-0.259D-04 Coeff: -0.101D-04 0.858D-04-0.346D-04 0.160D-03-0.296D-03-0.359D-03 Coeff: -0.786D-03-0.254D-02-0.520D-02 0.140D-02 0.241D-01 0.399D-01 Coeff: 0.373D+00 0.571D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=1.80D-06 DE=-2.72D-09 OVMax= 2.79D-06 Cycle 26 Pass 1 IDiag 1: E= -1682.74698408635 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.74698408635 IErMin=19 ErrMin= 2.77D-07 ErrMax= 3.03D-07 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 4.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-06 0.106D-05-0.281D-05-0.442D-06-0.190D-04-0.123D-04 Coeff-Com: 0.153D-04-0.108D-04 0.106D-03-0.185D-03-0.171D-04-0.331D-03 Coeff-Com: -0.584D-03-0.207D-02-0.123D-02 0.198D-02 0.727D-02 0.128D+00 Coeff-Com: 0.472D+00 0.395D+00 Coeff: 0.414D-06 0.106D-05-0.281D-05-0.442D-06-0.190D-04-0.123D-04 Coeff: 0.153D-04-0.108D-04 0.106D-03-0.185D-03-0.171D-04-0.331D-03 Coeff: -0.584D-03-0.207D-02-0.123D-02 0.198D-02 0.727D-02 0.128D+00 Coeff: 0.472D+00 0.395D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.16D-08 MaxDP=8.42D-07 DE=-2.86D-11 OVMax= 1.38D-06 Cycle 27 Pass 1 IDiag 1: E= -1682.74698408637 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.74698408637 IErMin=20 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-07-0.182D-06 0.689D-06 0.320D-05 0.699D-05-0.279D-06 Coeff-Com: -0.846D-05-0.202D-04-0.320D-04 0.129D-03 0.949D-04 0.601D-03 Coeff-Com: 0.300D-03-0.129D-02-0.645D-02-0.777D-02-0.314D-01 0.681D-01 Coeff-Com: 0.143D+00 0.835D+00 Coeff: 0.398D-07-0.182D-06 0.689D-06 0.320D-05 0.699D-05-0.279D-06 Coeff: -0.846D-05-0.202D-04-0.320D-04 0.129D-03 0.949D-04 0.601D-03 Coeff: 0.300D-03-0.129D-02-0.645D-02-0.777D-02-0.314D-01 0.681D-01 Coeff: 0.143D+00 0.835D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=2.95D-07 DE=-2.05D-11 OVMax= 9.69D-07 Cycle 28 Pass 1 IDiag 1: E= -1682.74698408637 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.74698408637 IErMin=20 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 4.90D-14 BMatP= 2.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-07 0.726D-07 0.112D-06 0.621D-06-0.356D-06 0.500D-05 Coeff-Com: -0.179D-05-0.185D-04 0.414D-04 0.296D-04 0.231D-03 0.158D-03 Coeff-Com: -0.477D-03-0.248D-02-0.317D-02-0.137D-01 0.181D-01 0.389D-01 Coeff-Com: 0.243D+00 0.719D+00 Coeff: -0.384D-07 0.726D-07 0.112D-06 0.621D-06-0.356D-06 0.500D-05 Coeff: -0.179D-05-0.185D-04 0.414D-04 0.296D-04 0.231D-03 0.158D-03 Coeff: -0.477D-03-0.248D-02-0.317D-02-0.137D-01 0.181D-01 0.389D-01 Coeff: 0.243D+00 0.719D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.26D-09 MaxDP=8.39D-08 DE=-1.36D-12 OVMax= 2.26D-07 SCF Done: E(RB+HF-LYP) = -1682.74698409 A.U. after 28 cycles Convg = 0.4259D-08 -V/T = 2.4864 S**2 = 0.0000 KE= 1.132118424766D+03 PE=-8.359815128355D+03 EE= 3.419910151169D+03 Leave Link 502 at Fri Apr 11 13:48:28 2008, MaxMem= 1258291200 cpu: 230.3 (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 -- -19.27400 -10.35444 -4.34467 -4.29882 -4.29856 Alpha occ. eigenvalues -- -4.29846 -4.28988 -4.28968 -4.28962 -4.28166 Alpha occ. eigenvalues -- -2.85557 -2.84949 -2.84759 -2.80756 -2.80706 Alpha occ. eigenvalues -- -2.80700 -2.80588 -2.80563 -2.80552 -2.80495 Alpha occ. eigenvalues -- -2.80448 -2.80376 -2.79896 -2.79793 -2.79773 Alpha occ. eigenvalues -- -2.79711 -2.79702 -2.79640 -2.79625 -2.79573 Alpha occ. eigenvalues -- -2.79537 -2.79102 -2.78796 -2.78781 -1.19062 Alpha occ. eigenvalues -- -0.58923 -0.48601 -0.48560 -0.47712 -0.36044 Alpha occ. eigenvalues -- -0.33941 -0.33221 -0.32831 -0.32577 -0.32315 Alpha occ. eigenvalues -- -0.31793 -0.31106 -0.31012 -0.30680 -0.30427 Alpha occ. eigenvalues -- -0.30050 -0.29718 -0.29376 -0.29367 -0.29088 Alpha occ. eigenvalues -- -0.28418 -0.28272 -0.28137 -0.27415 -0.27401 Alpha occ. eigenvalues -- -0.27185 -0.26931 -0.26889 -0.26756 -0.26658 Alpha occ. eigenvalues -- -0.26419 -0.26402 -0.26334 -0.26219 -0.26062 Alpha occ. eigenvalues -- -0.25942 -0.25815 -0.25593 -0.25505 -0.25450 Alpha occ. eigenvalues -- -0.25326 -0.25084 -0.25000 -0.24678 -0.24628 Alpha occ. eigenvalues -- -0.21518 -0.19403 -0.18290 Alpha virt. eigenvalues -- -0.09827 -0.08687 -0.08452 -0.06897 -0.06161 Alpha virt. eigenvalues -- -0.04555 -0.04066 -0.02929 -0.01249 -0.00697 Alpha virt. eigenvalues -- 0.00417 0.01902 0.02190 0.02929 0.02950 Alpha virt. eigenvalues -- 0.03357 0.03368 0.03854 0.04278 0.04289 Alpha virt. eigenvalues -- 0.04986 0.05523 0.05610 0.05964 0.06383 Alpha virt. eigenvalues -- 0.07042 0.07611 0.07942 0.08274 0.08426 Alpha virt. eigenvalues -- 0.08435 0.08888 0.09138 0.09330 0.09767 Alpha virt. eigenvalues -- 0.09806 0.10984 0.11164 0.12803 0.12989 Alpha virt. eigenvalues -- 0.18244 0.19593 0.20556 0.21586 0.23059 Alpha virt. eigenvalues -- 0.24151 0.25395 0.25643 0.26479 0.26643 Alpha virt. eigenvalues -- 0.27129 0.28328 0.29175 0.31593 0.31719 Alpha virt. eigenvalues -- 0.39598 0.40133 0.53498 0.59492 0.64104 Alpha virt. eigenvalues -- 0.65315 0.66574 0.68515 0.69009 0.69414 Alpha virt. eigenvalues -- 0.72279 0.73871 0.74065 0.77384 0.77629 Alpha virt. eigenvalues -- 0.79434 0.81202 0.82770 0.83259 0.83532 Alpha virt. eigenvalues -- 0.86018 0.88713 0.89603 0.89637 0.93332 Alpha virt. eigenvalues -- 0.94662 0.96565 0.98856 0.99236 1.01746 Alpha virt. eigenvalues -- 1.03499 1.05460 1.12734 1.13766 1.14075 Alpha virt. eigenvalues -- 1.14408 1.17476 1.18048 1.27328 1.27391 Alpha virt. eigenvalues -- 1.28137 1.28849 1.32802 1.33977 1.35780 Alpha virt. eigenvalues -- 1.35862 1.40552 1.65347 1.74012 1.90817 Alpha virt. eigenvalues -- 2.04863 2.05683 2.38276 3.04088 3.92431 Alpha virt. eigenvalues -- 10.25134 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.27400 -10.35444 -4.34467 -4.29882 -4.29856 1 1 Cu 1S 0.00035 0.00186 0.99865 -0.00089 -0.00259 2 2S 0.00044 0.00283 0.00320 -0.00041 -0.00167 3 3S 0.00074 0.00123 0.01266 -0.00664 0.00151 4 4PX 0.00001 0.00001 0.00110 0.00002 0.00005 5 4PY -0.00003 -0.00010 -0.00181 0.00005 -0.00014 6 4PZ -0.00001 0.00000 -0.00064 -0.00001 0.00001 7 5PX -0.00014 0.00354 -0.00382 0.00095 0.00112 8 5PY 0.00020 -0.00728 0.01294 -0.00444 0.00247 9 5PZ 0.00008 -0.00206 0.00207 -0.00027 0.00071 10 6PX -0.00131 -0.00057 0.00384 0.00041 0.00088 11 6PY 0.00124 0.00143 -0.00092 -0.00018 -0.00024 12 6PZ 0.00080 0.00032 -0.00247 -0.00015 0.00028 13 7D 0 -0.00002 0.00002 -0.00080 -0.00002 0.00002 14 7D+1 0.00000 0.00002 -0.00043 0.00001 -0.00001 15 7D-1 0.00001 0.00000 0.00039 -0.00001 0.00002 16 7D+2 -0.00002 0.00002 -0.00095 -0.00004 0.00001 17 7D-2 -0.00002 0.00000 -0.00074 0.00002 0.00000 18 8D 0 0.00011 -0.00037 0.00033 0.00010 0.00003 19 8D+1 0.00003 -0.00013 0.00003 -0.00006 0.00003 20 8D-1 -0.00007 0.00017 -0.00024 0.00004 -0.00007 21 8D+2 0.00015 -0.00050 0.00051 0.00024 0.00005 22 8D-2 0.00012 -0.00033 0.00043 -0.00003 0.00027 23 2 Cu 1S -0.00006 0.00011 0.00068 0.01039 -0.00249 24 2S -0.00009 0.00010 -0.00065 -0.00058 0.00005 25 3S -0.00002 -0.00058 -0.00162 -0.00132 -0.00363 26 4PX 0.00000 -0.00001 0.00010 0.00014 -0.00011 27 4PY 0.00001 -0.00002 0.00006 -0.00007 0.00004 28 4PZ 0.00000 0.00000 0.00002 0.00001 -0.00003 29 5PX 0.00002 -0.00030 0.00078 0.00027 0.00185 30 5PY -0.00005 0.00071 0.00144 -0.00133 0.00059 31 5PZ 0.00001 -0.00010 0.00020 -0.00016 0.00008 32 6PX 0.00011 0.00028 -0.00013 0.00072 -0.00001 33 6PY -0.00075 -0.00082 0.00251 -0.00024 -0.00005 34 6PZ -0.00002 0.00033 0.00010 0.00061 0.00054 35 7D 0 0.00000 0.00000 0.00003 0.00003 -0.00005 36 7D+1 0.00000 0.00000 -0.00002 0.00001 0.00004 37 7D-1 0.00000 0.00001 -0.00001 0.00001 -0.00001 38 7D+2 0.00001 -0.00004 0.00001 -0.00001 0.00003 39 7D-2 0.00000 0.00001 -0.00004 0.00005 -0.00002 40 8D 0 0.00000 0.00001 -0.00005 -0.00009 0.00021 41 8D+1 -0.00001 0.00001 0.00002 -0.00004 -0.00016 42 8D-1 0.00001 -0.00009 0.00000 0.00000 0.00000 43 8D+2 -0.00003 0.00026 -0.00015 0.00004 -0.00020 44 8D-2 -0.00001 -0.00005 -0.00001 -0.00003 -0.00002 45 3 Cu 1S -0.00006 0.00011 0.00067 0.01144 0.00653 46 2S -0.00009 0.00010 -0.00065 -0.00063 -0.00027 47 3S -0.00002 -0.00059 -0.00166 -0.00112 -0.00190 48 4PX 0.00000 0.00000 0.00002 0.00006 0.00009 49 4PY 0.00001 -0.00002 0.00006 -0.00008 0.00003 50 4PZ -0.00001 0.00002 -0.00010 -0.00016 -0.00006 51 5PX 0.00000 -0.00005 0.00010 0.00032 0.00084 52 5PY -0.00005 0.00072 0.00140 -0.00134 0.00043 53 5PZ -0.00002 0.00028 -0.00087 0.00008 -0.00015 54 6PX 0.00008 -0.00017 -0.00022 -0.00012 0.00057 55 6PY -0.00075 -0.00084 0.00250 -0.00026 0.00006 56 6PZ -0.00006 -0.00036 -0.00004 -0.00090 -0.00021 57 7D 0 0.00000 -0.00003 -0.00001 -0.00001 0.00003 58 7D+1 0.00000 0.00001 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-0.00010 67 4 Cu 1S 0.00111 0.00223 0.00070 0.00113 0.00055 68 2S 0.00074 0.00079 0.00240 0.00042 0.00003 69 3S -0.00635 0.00391 -0.02109 0.00284 -0.01728 70 4PX 0.00615 0.13118 -0.38094 0.03166 -0.05212 71 4PY -0.04693 -0.21050 0.83224 -0.17437 0.21060 72 4PZ -0.05654 -0.29400 -0.10828 -0.14504 -0.18590 73 5PX -0.00226 0.00497 -0.01300 0.00131 -0.00518 74 5PY -0.00176 -0.00200 0.02044 -0.00655 0.00582 75 5PZ -0.00187 -0.00799 -0.00343 -0.00231 -0.00863 76 6PX 0.00484 -0.00410 0.00230 -0.00162 -0.00529 77 6PY 0.00118 0.00788 -0.02150 0.01427 -0.00573 78 6PZ -0.00502 0.00859 -0.00347 0.00410 0.00745 79 7D 0 -0.00003 0.00015 -0.00045 0.00009 -0.00017 80 7D+1 0.00014 0.00041 0.00041 0.00020 0.00028 81 7D-1 0.00003 0.00000 -0.00011 0.00010 0.00001 82 7D+2 0.00008 0.00001 0.00022 0.00007 0.00008 83 7D-2 0.00018 0.00044 -0.00112 0.00039 -0.00006 84 8D 0 0.00057 0.00051 0.00025 0.00006 0.00066 85 8D+1 -0.00051 -0.00055 -0.00052 -0.00013 -0.00047 86 8D-1 -0.00023 -0.00033 0.00003 -0.00098 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-0.00109 -0.00028 0.00023 0.00069 127 7D-2 0.00013 0.00128 0.00013 0.00036 0.00050 128 8D 0 0.00023 0.00043 -0.00039 0.00008 -0.00031 129 8D+1 -0.00107 0.00006 -0.00011 -0.00020 0.00015 130 8D-1 -0.00118 -0.00006 0.00006 -0.00122 0.00044 131 8D+2 -0.00009 0.00061 -0.00024 -0.00033 0.00017 132 8D-2 0.00034 -0.00002 0.00116 -0.00008 0.00024 133 7 Cu 1S 0.00109 0.00057 0.00174 0.00114 -0.00005 134 2S 0.00017 0.00052 0.00106 0.00071 -0.00001 135 3S -0.00282 0.00289 0.00047 0.00037 0.00012 136 4PX -0.03935 -0.01118 -0.04069 -0.04506 0.01552 137 4PY -0.03717 -0.01981 -0.04682 -0.03120 0.00238 138 4PZ -0.00282 0.00550 0.04704 0.00305 0.01992 139 5PX -0.00255 0.00034 -0.00239 -0.00045 -0.00084 140 5PY -0.00071 0.00074 -0.00102 -0.00058 0.00004 141 5PZ 0.00216 -0.00014 0.00038 0.00201 -0.00148 142 6PX 0.00022 0.00124 0.00274 -0.00255 0.00129 143 6PY -0.00232 -0.00210 0.00184 0.00115 0.00001 144 6PZ -0.00750 -0.00134 0.00252 -0.00489 0.00205 145 7D 0 -0.00027 -0.00005 0.00002 -0.00020 0.00018 146 7D+1 -0.00005 -0.00005 -0.00026 -0.00007 -0.00008 147 7D-1 -0.00004 -0.00011 -0.00036 -0.00002 -0.00015 148 7D+2 0.00010 -0.00001 -0.00004 0.00008 -0.00009 149 7D-2 0.00044 0.00019 0.00031 0.00035 -0.00013 150 8D 0 0.00117 0.00007 -0.00003 0.00067 -0.00081 151 8D+1 0.00010 0.00021 0.00036 -0.00008 0.00035 152 8D-1 -0.00002 0.00044 0.00156 -0.00025 0.00089 153 8D+2 -0.00050 -0.00015 0.00062 0.00009 0.00037 154 8D-2 -0.00201 -0.00084 -0.00102 -0.00145 0.00068 155 8 Cu 1S 0.00142 0.00190 -0.00033 -0.00031 0.00004 156 2S 0.00006 0.00211 0.00078 0.00041 0.00001 157 3S 0.00039 0.00994 0.00240 0.00107 0.00011 158 4PX -0.02760 0.00060 -0.00119 0.01309 0.00021 159 4PY 0.01365 0.02057 -0.01366 -0.00938 0.00075 160 4PZ 0.01598 0.00034 -0.01266 0.01271 0.00085 161 5PX -0.00252 0.00149 0.00211 -0.00109 -0.00105 162 5PY 0.00104 -0.00314 -0.00262 -0.00174 -0.00003 163 5PZ 0.00100 -0.00112 0.00106 -0.00291 -0.00158 164 6PX 0.00180 0.00665 -0.00617 0.00436 0.00205 165 6PY -0.00356 0.00578 0.00094 0.00075 0.00007 166 6PZ -0.00117 -0.00367 -0.00485 0.01064 0.00290 167 7D 0 -0.00011 -0.00006 0.00005 0.00022 -0.00002 168 7D+1 -0.00029 0.00011 0.00008 -0.00006 0.00001 169 7D-1 0.00016 0.00010 -0.00028 0.00017 -0.00002 170 7D+2 0.00021 -0.00021 0.00025 0.00004 0.00000 171 7D-2 -0.00029 -0.00013 0.00009 0.00030 -0.00002 172 8D 0 0.00065 0.00014 -0.00058 -0.00095 0.00030 173 8D+1 0.00178 -0.00068 -0.00032 0.00017 -0.00015 174 8D-1 -0.00091 -0.00025 0.00136 -0.00072 0.00018 175 8D+2 -0.00158 0.00090 -0.00147 -0.00057 -0.00012 176 8D-2 0.00159 0.00023 -0.00059 -0.00143 0.00015 177 9 C 1S -0.00001 -0.00004 0.00000 0.00001 0.00000 178 2S -0.00013 -0.00075 0.00028 0.00022 -0.00003 179 3S -0.00002 0.00429 0.00054 0.00014 0.00009 180 4PX -0.00012 0.00018 -0.00006 -0.00008 -0.00002 181 4PY -0.00009 -0.00022 0.00036 0.00025 -0.00002 182 4PZ 0.00003 -0.00012 0.00006 0.00000 -0.00005 183 5PX 0.00117 -0.00152 0.00032 -0.00168 0.00089 184 5PY 0.00042 0.00076 0.00253 0.00157 0.00001 185 5PZ -0.00008 0.00079 0.00176 -0.00192 0.00137 186 10 O 1S 0.00000 0.00001 -0.00002 -0.00001 0.00000 187 2S 0.00002 0.00017 -0.00039 -0.00027 0.00001 188 3S -0.00007 -0.00074 0.00171 0.00120 -0.00006 189 4PX 0.00010 -0.00003 0.00005 -0.00011 0.00005 190 4PY 0.00002 -0.00007 0.00015 0.00010 0.00000 191 4PZ -0.00002 0.00001 0.00011 -0.00015 0.00008 192 5PX -0.00054 0.00044 -0.00051 0.00053 -0.00033 193 5PY -0.00014 -0.00015 -0.00031 -0.00016 -0.00002 194 5PZ 0.00008 -0.00020 -0.00059 0.00101 -0.00054 21 22 23 24 25 O O O O O EIGENVALUES -- -2.80448 -2.80376 -2.79896 -2.79793 -2.79773 1 1 Cu 1S 0.00031 0.00001 -0.00078 0.00172 -0.00017 2 2S -0.00010 -0.00001 0.00059 0.00046 -0.00005 3 3S 0.02130 0.00116 -0.02105 0.01999 -0.00202 4 4PX -0.00165 0.00091 0.00955 0.00537 0.00273 5 4PY 0.00303 0.00021 -0.00146 0.00847 -0.00066 6 4PZ 0.00079 0.00160 -0.00616 -0.00304 0.00533 7 5PX -0.00803 0.00200 -0.00033 0.00331 0.00208 8 5PY 0.01347 0.00086 0.00120 0.00053 0.00004 9 5PZ 0.00447 0.00393 0.00018 -0.00165 0.00385 10 6PX 0.00093 0.00354 -0.00061 0.00395 0.00080 11 6PY 0.00347 0.00037 -0.00104 0.00229 -0.00017 12 6PZ -0.00105 0.00521 0.00041 -0.00239 0.00205 13 7D 0 -0.00004 0.00003 0.00000 -0.00003 -0.00016 14 7D+1 0.00004 -0.00002 0.00032 0.00006 0.00007 15 7D-1 -0.00001 0.00008 -0.00008 -0.00015 0.00019 16 7D+2 -0.00010 -0.00003 -0.00029 -0.00008 0.00009 17 7D-2 -0.00001 0.00005 0.00012 0.00026 0.00009 18 8D 0 0.00015 -0.00020 0.00000 0.00008 0.00093 19 8D+1 -0.00030 0.00011 -0.00205 -0.00036 -0.00040 20 8D-1 0.00008 -0.00040 0.00046 0.00079 -0.00093 21 8D+2 0.00048 0.00016 0.00186 0.00030 -0.00051 22 8D-2 -0.00004 -0.00025 -0.00068 -0.00141 -0.00045 23 2 Cu 1S -0.00046 0.00087 0.00056 -0.00012 -0.00167 24 2S -0.00009 0.00137 0.00100 0.00535 0.00283 25 3S -0.00259 0.00845 0.00767 -0.04030 -0.03801 26 4PX -0.00921 -0.00232 -0.00552 0.76213 0.62876 27 4PY 0.00643 0.00656 0.00319 -0.01876 -0.04186 28 4PZ 0.00133 0.00436 0.00494 0.08018 0.00118 29 5PX -0.00196 -0.00185 -0.00291 0.02394 0.02089 30 5PY -0.00112 0.00053 -0.00187 -0.00088 -0.00099 31 5PZ 0.00132 0.00093 0.00142 -0.00021 0.00561 32 6PX 0.00035 -0.00182 -0.00416 0.00181 0.00231 33 6PY -0.00158 0.00132 -0.00302 0.00077 -0.00013 34 6PZ 0.00245 0.00598 -0.00022 -0.00030 0.00332 35 7D 0 0.00008 0.00001 0.00005 -0.00103 -0.00083 36 7D+1 -0.00001 0.00008 0.00004 0.00002 -0.00012 37 7D-1 -0.00001 0.00001 0.00004 0.00001 0.00001 38 7D+2 -0.00008 0.00001 -0.00006 0.00183 0.00148 39 7D-2 0.00005 0.00009 -0.00005 -0.00005 -0.00010 40 8D 0 -0.00056 -0.00026 -0.00029 0.00002 0.00000 41 8D+1 0.00017 -0.00028 -0.00020 -0.00040 -0.00100 42 8D-1 0.00005 -0.00011 -0.00022 -0.00003 0.00001 43 8D+2 0.00030 0.00011 0.00029 -0.00009 -0.00013 44 8D-2 -0.00029 -0.00052 0.00036 -0.00014 -0.00018 45 3 Cu 1S -0.00039 -0.00089 0.00056 0.00020 0.00166 46 2S 0.00004 -0.00136 0.00100 0.00469 -0.00382 47 3S -0.00194 -0.00864 0.00768 -0.03205 0.04515 48 4PX -0.00534 0.00449 -0.00689 0.18398 -0.29646 49 4PY 0.00798 -0.00598 0.00305 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0.00267 -0.00085 38 7D+2 -0.00032 -0.00281 -0.00222 0.00333 0.10636 39 7D-2 0.00180 -0.00065 -0.00041 0.00654 -0.01822 40 8D 0 -0.00034 -0.00020 -0.00034 -0.00219 -0.02048 41 8D+1 -0.00044 -0.00018 0.00026 0.00064 0.01380 42 8D-1 0.00049 0.00060 0.00024 0.00038 -0.00028 43 8D+2 -0.00015 -0.00130 -0.00093 0.00191 0.03772 44 8D-2 0.00094 0.00010 0.00011 0.00117 -0.00606 45 3 Cu 1S 0.00047 -0.00009 0.00000 -0.00159 -0.01092 46 2S 0.00518 0.00148 -0.00166 0.01991 0.15461 47 3S 0.02443 -0.02082 -0.00697 0.01854 0.03959 48 4PX 0.00008 -0.00041 0.00004 0.00084 0.00816 49 4PY 0.00092 0.00059 -0.00056 0.00311 -0.00438 50 4PZ -0.00094 0.00019 -0.00012 -0.00508 -0.03256 51 5PX -0.00298 -0.00012 0.00074 0.00153 -0.01135 52 5PY -0.00868 0.00013 0.00125 -0.00804 0.00591 53 5PZ 0.00232 -0.00056 -0.00291 0.00609 0.03987 54 6PX 0.00739 -0.01174 0.00130 -0.00247 0.01428 55 6PY -0.04792 0.02902 -0.01384 0.04167 -0.01594 56 6PZ 0.00819 0.00269 -0.00392 0.00432 -0.00699 57 7D 0 0.00071 -0.00231 0.00147 0.00629 0.11417 58 7D+1 -0.00041 0.00104 -0.00068 -0.00376 -0.05039 59 7D-1 -0.00200 -0.00013 -0.00039 -0.00686 0.02483 60 7D+2 -0.00143 -0.00130 0.00163 -0.00372 0.00649 61 7D-2 -0.00010 -0.00146 0.00013 -0.00019 -0.00844 62 8D 0 -0.00021 -0.00098 0.00042 0.00243 0.04075 63 8D+1 -0.00043 0.00028 -0.00034 -0.00164 -0.01805 64 8D-1 -0.00111 -0.00045 0.00024 -0.00111 0.00843 65 8D+2 -0.00012 -0.00080 0.00084 -0.00067 0.00190 66 8D-2 -0.00009 -0.00054 0.00020 0.00000 -0.00288 67 4 Cu 1S 0.00071 -0.00001 0.00006 -0.00167 -0.01347 68 2S 0.00370 -0.00082 0.00111 0.02528 0.23468 69 3S -0.01804 0.00015 0.02301 0.08661 -0.03040 70 4PX -0.00081 0.00025 -0.00036 -0.00621 -0.03708 71 4PY 0.00090 -0.00003 0.00024 0.00402 -0.00215 72 4PZ -0.00030 0.00004 -0.00019 -0.00335 -0.02363 73 5PX -0.00574 -0.00051 0.00409 0.02240 0.04930 74 5PY -0.00663 -0.00014 -0.00098 -0.01085 0.00823 75 5PZ -0.00210 -0.00086 0.00207 0.00940 0.04379 76 6PX 0.01399 -0.01503 0.02083 0.00555 -0.03497 77 6PY 0.01809 -0.02743 -0.04965 -0.03004 0.00626 78 6PZ -0.02205 0.01128 -0.01992 0.00512 -0.04313 79 7D 0 -0.00139 0.00062 -0.00095 -0.00591 -0.01333 80 7D+1 0.00131 0.00002 0.00010 0.00840 0.07041 81 7D-1 -0.00116 -0.00042 -0.00058 -0.00686 0.01085 82 7D+2 0.00023 -0.00082 -0.00004 0.00308 0.07682 83 7D-2 -0.00275 0.00008 -0.00155 -0.01374 0.02223 84 8D 0 0.00089 0.00025 -0.00043 -0.00162 -0.00490 85 8D+1 -0.00002 0.00017 -0.00003 0.00292 0.02491 86 8D-1 0.00043 -0.00042 -0.00006 -0.00212 0.00347 87 8D+2 -0.00033 -0.00063 0.00003 0.00178 0.02771 88 8D-2 0.00014 0.00011 -0.00067 -0.00334 0.00756 89 5 Cu 1S 0.00071 -0.00001 -0.00009 -0.00165 -0.01346 90 2S 0.00371 -0.00081 -0.00061 0.02521 0.23404 91 3S -0.01739 0.00042 -0.02149 0.08676 -0.03068 92 4PX -0.00008 0.00006 -0.00001 0.00041 0.00654 93 4PY 0.00092 -0.00004 -0.00017 0.00434 0.00010 94 4PZ 0.00081 -0.00024 -0.00026 0.00682 0.04348 95 5PX -0.00028 0.00057 0.00022 0.00094 -0.02008 96 5PY -0.00635 -0.00009 0.00100 -0.01205 0.00475 97 5PZ 0.00621 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5PX -0.00361 0.00150 0.00047 0.00681 -0.01807 118 5PY -0.01996 0.00068 -0.00003 -0.00116 -0.04805 119 5PZ 0.00300 -0.00100 0.00056 -0.00438 0.01334 120 6PX 0.02534 -0.02093 -0.00697 -0.03361 0.00860 121 6PY 0.01428 0.01098 -0.00005 0.01003 0.05592 122 6PZ -0.01687 0.01338 -0.00960 0.02155 -0.00760 123 7D 0 -0.00033 0.00026 -0.00018 -0.00341 -0.06663 124 7D+1 -0.00008 -0.00001 0.00007 -0.00067 -0.04972 125 7D-1 -0.00008 0.00013 0.00002 -0.00149 -0.04517 126 7D+2 -0.00052 0.00046 0.00003 -0.00546 -0.07527 127 7D-2 0.00007 -0.00016 0.00004 0.00170 0.05827 128 8D 0 -0.00107 0.00029 0.00005 -0.00188 -0.02425 129 8D+1 0.00011 0.00013 -0.00004 -0.00017 -0.01937 130 8D-1 -0.00063 0.00004 0.00003 -0.00026 -0.01581 131 8D+2 -0.00200 0.00038 -0.00007 -0.00312 -0.02619 132 8D-2 0.00078 -0.00001 0.00002 0.00007 0.02025 133 7 Cu 1S 0.00054 -0.00003 -0.00002 -0.00189 -0.00927 134 2S 0.00501 -0.00221 0.00018 0.02003 0.11722 135 3S 0.03826 0.02516 0.00044 0.02796 0.01554 136 4PX -0.00126 0.00018 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-0.00909 156 2S 0.00000 -0.00034 0.00003 0.00368 0.12182 157 3S 0.01739 0.01035 0.00005 -0.02155 0.02323 158 4PX -0.00029 -0.00003 0.00000 -0.00074 -0.01588 159 4PY 0.00029 -0.00001 0.00001 0.00122 0.01992 160 4PZ 0.00018 0.00002 0.00002 0.00044 0.00963 161 5PX 0.00275 0.00169 0.00024 0.00071 0.01095 162 5PY -0.00320 -0.00111 0.00006 0.00671 -0.01212 163 5PZ -0.00170 -0.00107 0.00033 -0.00069 -0.00673 164 6PX -0.01138 -0.00899 -0.01410 -0.00386 -0.00476 165 6PY -0.00762 -0.00756 -0.00081 0.00183 -0.01772 166 6PZ 0.00759 0.00626 -0.02134 0.00264 0.00394 167 7D 0 -0.00006 0.00002 0.00006 -0.00099 -0.03664 168 7D+1 -0.00004 0.00005 -0.00005 -0.00059 -0.04175 169 7D-1 0.00008 -0.00005 0.00011 0.00110 0.04635 170 7D+2 -0.00006 -0.00002 -0.00006 -0.00105 -0.02052 171 7D-2 -0.00014 0.00008 0.00005 -0.00186 -0.07712 172 8D 0 -0.00006 0.00001 -0.00005 0.00041 -0.01236 173 8D+1 -0.00016 -0.00005 0.00003 0.00011 -0.01443 174 8D-1 0.00004 0.00008 -0.00005 0.00010 0.01591 175 8D+2 0.00004 0.00008 0.00004 0.00062 -0.00660 176 8D-2 -0.00006 -0.00012 -0.00003 -0.00007 -0.02641 177 9 C 1S -0.16281 0.00267 -0.00078 -0.08900 0.02708 178 2S 0.38851 -0.00420 0.00137 0.16597 -0.05866 179 3S 0.28434 -0.01255 0.00257 0.26598 -0.08599 180 4PX 0.00622 0.31763 0.22085 -0.15360 0.02831 181 4PY -0.02179 0.13239 0.01794 0.47005 -0.08764 182 4PZ -0.00290 -0.21418 0.33878 0.07803 -0.01517 183 5PX -0.02215 0.04825 0.03502 -0.00620 0.00660 184 5PY 0.07249 0.02235 0.00225 0.01348 -0.03122 185 5PZ 0.01178 -0.03264 0.05338 0.00281 -0.00321 186 10 O 1S 0.12623 0.00128 -0.00035 -0.03022 -0.00170 187 2S -0.28586 -0.00253 0.00064 0.05018 0.01013 188 3S -0.37728 -0.00559 0.00181 0.17072 -0.01576 189 4PX -0.14176 0.47710 0.34511 0.14352 -0.01009 190 4PY 0.40789 0.24084 0.01693 -0.37093 0.05409 191 4PZ 0.07731 -0.32336 0.52159 -0.08729 0.00441 192 5PX -0.03549 0.18100 0.13017 0.02939 0.00052 193 5PY 0.10098 0.08961 0.00712 -0.06524 0.01555 194 5PZ 0.01940 -0.12260 0.19722 -0.01970 -0.00092 41 42 43 44 45 O O 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-0.02268 20 8D-1 -0.08887 0.20269 0.07628 -0.02687 0.04008 21 8D+2 -0.12778 -0.02526 -0.08598 -0.11225 -0.07219 22 8D-2 0.13074 0.13107 -0.11242 -0.02594 -0.07052 23 2 Cu 1S -0.00123 -0.00110 0.00012 -0.00204 -0.00199 24 2S 0.04702 0.05936 -0.05323 -0.04115 0.00404 25 3S 0.07257 0.07124 -0.09049 -0.18022 0.02772 26 4PX 0.01240 0.01351 -0.00668 -0.00547 0.00675 27 4PY 0.00079 0.00413 -0.00841 -0.00758 -0.00349 28 4PZ 0.00493 -0.00426 -0.01115 -0.00057 0.00042 29 5PX -0.05233 -0.04998 0.03597 0.04422 -0.01882 30 5PY -0.00012 -0.00571 0.00722 0.02792 0.02009 31 5PZ -0.00059 -0.01364 0.01950 0.01414 -0.00049 32 6PX 0.02268 0.00999 0.00786 0.03190 0.02915 33 6PY 0.02151 0.00967 -0.02759 -0.00150 -0.00832 34 6PZ 0.01785 -0.01058 -0.00994 -0.02491 0.00229 35 7D 0 -0.03475 -0.06457 -0.00678 0.06752 -0.03291 36 7D+1 0.05410 -0.06322 -0.11246 0.00078 0.02586 37 7D-1 0.00184 -0.01503 -0.09091 -0.00959 -0.01029 38 7D+2 0.07564 0.06190 0.03263 0.04270 0.12944 39 7D-2 0.03241 0.08730 -0.07007 -0.08581 -0.05424 40 8D 0 -0.01417 -0.02183 -0.00218 0.02277 -0.01398 41 8D+1 0.01871 -0.02069 -0.03912 -0.00043 0.01010 42 8D-1 -0.00054 -0.00601 -0.03402 -0.00276 -0.00214 43 8D+2 0.03153 0.02365 0.01089 0.01567 0.04731 44 8D-2 0.01041 0.02939 -0.02054 -0.02916 -0.02093 45 3 Cu 1S -0.00122 0.00111 0.00013 0.00205 -0.00200 46 2S 0.04720 -0.05930 -0.05343 0.04096 0.00350 47 3S 0.07324 -0.07074 -0.08989 0.18086 0.02630 48 4PX 0.00053 -0.00931 0.00765 0.00145 0.00241 49 4PY 0.00022 -0.00393 -0.00765 0.00735 -0.00376 50 4PZ -0.01338 0.01078 0.01104 -0.00557 -0.00609 51 5PX -0.02067 0.00782 -0.00336 -0.00412 -0.00769 52 5PY 0.00134 0.00350 0.00515 -0.02580 0.02081 53 5PZ 0.04821 -0.05125 -0.04111 0.04756 0.01590 54 6PX -0.00816 -0.01332 0.01269 -0.03579 0.01010 55 6PY 0.01997 -0.00973 -0.02729 0.00095 -0.00944 56 6PZ -0.02902 0.00536 -0.00181 0.01896 -0.02715 57 7D 0 0.10040 -0.02613 -0.05511 -0.00707 0.11381 58 7D+1 -0.01427 0.10741 -0.09638 -0.02629 -0.05234 59 7D-1 -0.02308 0.07423 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0.08667 0.02296 0.03886 -0.03437 80 7D+1 -0.08232 0.06511 0.03866 -0.01333 -0.00266 81 7D-1 0.10736 -0.00932 0.08323 0.05662 -0.25384 82 7D+2 0.13584 0.00750 0.00260 0.09961 0.16486 83 7D-2 0.02075 0.11699 0.01724 -0.00576 -0.17780 84 8D 0 -0.03447 0.02873 0.00693 0.01311 -0.01214 85 8D+1 -0.02748 0.02045 0.01246 -0.00499 0.00026 86 8D-1 0.03643 -0.00373 0.02781 0.01925 -0.08463 87 8D+2 0.04712 0.00210 0.00183 0.03537 0.05792 88 8D-2 0.00627 0.03873 0.00402 -0.00241 -0.05791 89 5 Cu 1S 0.00285 0.00047 0.00058 0.00234 0.00015 90 2S -0.07033 0.07608 0.05208 0.02911 -0.01981 91 3S -0.08279 0.12502 0.17623 0.12040 -0.01797 92 4PX -0.01781 -0.00693 0.00416 0.00301 -0.00692 93 4PY -0.00901 0.00885 -0.00596 0.00554 0.01818 94 4PZ -0.00695 0.00933 0.00920 0.00047 0.00192 95 5PX 0.00555 -0.00680 0.00025 0.00431 0.00125 96 5PY 0.00030 -0.03112 -0.03436 -0.02386 0.01908 97 5PZ 0.03810 -0.05704 -0.04781 -0.02037 0.00168 98 6PX -0.07168 -0.02973 -0.00486 0.06595 -0.03338 99 6PY -0.03290 0.05719 -0.00330 0.02085 0.03858 100 6PZ 0.01423 0.00302 -0.00392 -0.03315 0.00933 101 7D 0 0.07465 -0.03208 0.02473 -0.05389 0.10350 102 7D+1 -0.16338 -0.09538 0.04350 0.01906 -0.10122 103 7D-1 -0.05954 0.09431 -0.04566 0.01123 0.27371 104 7D+2 0.04432 -0.04326 0.00969 -0.09332 0.04980 105 7D-2 -0.09421 -0.06207 -0.06609 0.05077 0.15751 106 8D 0 0.02636 -0.00958 0.00875 -0.01908 0.03765 107 8D+1 -0.05568 -0.03096 0.01339 0.00741 -0.03449 108 8D-1 -0.01941 0.03109 -0.01364 0.00333 0.09026 109 8D+2 0.01525 -0.01452 0.00339 -0.03271 0.01742 110 8D-2 -0.03227 -0.02112 -0.02283 0.01742 0.05307 111 6 Cu 1S -0.00074 -0.00001 -0.00312 0.00000 0.00264 112 2S 0.01166 0.00020 0.03292 -0.00032 -0.06782 113 3S 0.07966 0.00005 0.01167 -0.00087 -0.03543 114 4PX -0.00560 -0.00302 0.00969 -0.00061 -0.01711 115 4PY 0.00785 -0.00012 0.00271 -0.00004 0.00181 116 4PZ 0.00338 -0.00469 -0.00642 -0.00084 0.01100 117 5PX -0.01949 -0.01009 0.00521 0.00595 0.02185 118 5PY -0.03648 -0.00054 -0.02340 0.00063 0.02606 119 5PZ 0.01392 -0.01536 -0.00262 0.00891 -0.01511 120 6PX -0.03033 -0.01268 0.05198 -0.01696 -0.04757 121 6PY 0.01304 -0.00023 -0.00517 -0.00074 0.04053 122 6PZ 0.01904 -0.01881 -0.03383 -0.02628 0.02949 123 7D 0 -0.03729 0.02072 -0.00087 0.04125 -0.04787 124 7D+1 0.02834 -0.00891 -0.06418 -0.02082 0.19763 125 7D-1 0.01786 -0.03961 -0.05364 -0.00061 0.06546 126 7D+2 -0.08798 -0.00947 0.04948 -0.02446 -0.25247 127 7D-2 -0.03401 -0.02606 0.08204 -0.00240 -0.11203 128 8D 0 -0.01600 0.00705 -0.00144 0.01479 -0.01703 129 8D+1 0.00769 -0.00317 -0.02249 -0.00744 0.06861 130 8D-1 0.00397 -0.01083 -0.01813 -0.00070 0.02333 131 8D+2 -0.03414 -0.00340 0.01546 -0.00873 -0.08827 132 8D-2 -0.00892 -0.00715 0.02755 -0.00119 -0.03986 133 7 Cu 1S 0.00386 0.00001 -0.00258 -0.00001 -0.00226 134 2S -0.12220 0.00010 -0.05407 0.00036 0.00762 135 3S -0.08752 0.00040 -0.19705 0.00024 -0.02263 136 4PX 0.02121 -0.00274 0.01172 -0.00579 -0.00383 137 4PY 0.01329 -0.00013 -0.00837 -0.00033 -0.00518 138 4PZ -0.01426 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-0.12911 158 4PX 0.00357 -0.00277 -0.00666 -0.00120 0.01676 159 4PY -0.00669 -0.00017 0.00975 -0.00010 -0.01777 160 4PZ -0.00209 -0.00426 0.00397 -0.00198 -0.01027 161 5PX -0.01123 0.00812 0.01699 0.00405 -0.04361 162 5PY -0.00283 0.00071 -0.02351 0.00058 0.06643 163 5PZ 0.00742 0.01277 -0.01022 0.00671 0.02591 164 6PX 0.01604 -0.02090 -0.00430 0.00490 0.01514 165 6PY -0.00829 -0.00118 0.02660 0.00028 -0.03782 166 6PZ -0.01024 -0.03157 0.00174 0.00739 -0.00828 167 7D 0 0.01694 -0.01310 -0.02713 -0.02160 0.05250 168 7D+1 0.00733 0.00834 -0.02470 0.01192 0.09209 169 7D-1 -0.01665 -0.03684 0.03974 -0.01139 -0.09910 170 7D+2 0.02102 0.01008 -0.01987 0.01289 -0.00282 171 7D-2 0.02859 -0.02344 -0.06578 -0.00579 0.15994 172 8D 0 0.00474 -0.00459 -0.00957 -0.00829 0.02031 173 8D+1 0.00302 0.00291 -0.00901 0.00458 0.03368 174 8D-1 -0.00671 -0.01270 0.01450 -0.00439 -0.03724 175 8D+2 0.00483 0.00351 -0.00669 0.00497 0.00075 176 8D-2 0.01114 -0.00808 -0.02392 -0.00223 0.06028 177 9 C 1S -0.00759 -0.00003 0.00898 0.00006 0.02264 178 2S 0.01657 0.00009 -0.01124 -0.00014 -0.05388 179 3S 0.03073 -0.00002 -0.08146 -0.00021 -0.04302 180 4PX -0.03319 -0.02248 0.00729 -0.00683 0.02598 181 4PY 0.01211 -0.00116 -0.02759 -0.00055 -0.07159 182 4PZ 0.02102 -0.03458 -0.00381 -0.01089 -0.01409 183 5PX -0.02894 -0.01934 0.00998 -0.00613 0.00178 184 5PY -0.00757 -0.00096 -0.01934 -0.00032 -0.00094 185 5PZ 0.01900 -0.02972 -0.00599 -0.00963 -0.00104 186 10 O 1S 0.00084 0.00000 -0.00182 -0.00001 -0.00357 187 2S -0.00320 0.00000 0.00549 0.00004 0.01325 188 3S -0.00033 0.00011 0.00785 0.00004 0.00176 189 4PX 0.08072 0.05876 -0.00390 0.01706 -0.02050 190 4PY 0.01972 0.00336 0.02868 0.00108 0.05193 191 4PZ -0.05288 0.09066 0.00175 0.02684 0.01111 192 5PX 0.04789 0.03509 -0.00259 0.00982 -0.00591 193 5PY 0.01642 0.00199 0.01386 0.00056 0.01159 194 5PZ -0.03156 0.05412 0.00138 0.01545 0.00329 46 47 48 49 50 O O O O O EIGENVALUES -- -0.31793 -0.31106 -0.31012 -0.30680 -0.30427 1 1 Cu 1S -0.00438 -0.00002 -0.00197 0.00072 -0.00074 2 2S 0.16564 -0.00053 0.03240 0.08324 0.03545 3 3S 0.19494 -0.00186 -0.01754 0.32075 0.10572 4 4PX -0.00145 0.00171 0.00552 0.00784 0.00100 5 4PY -0.00983 0.00013 -0.00842 -0.02364 -0.00453 6 4PZ 0.00126 0.00259 -0.00334 -0.00432 -0.00049 7 5PX -0.02860 0.02266 0.01583 -0.06088 0.00849 8 5PY 0.09282 0.00064 0.04947 0.18111 0.05761 9 5PZ 0.01549 0.03428 -0.01218 0.03393 -0.00749 10 6PX -0.01974 0.01102 -0.01788 -0.01540 0.03568 11 6PY -0.00555 0.00053 -0.02447 -0.00324 -0.01198 12 6PZ 0.01321 0.01707 0.01236 0.01002 -0.02284 13 7D 0 0.36785 0.04661 -0.06429 0.03477 0.04315 14 7D+1 0.38117 -0.02763 0.05982 0.10727 -0.03328 15 7D-1 0.00300 0.06240 -0.13067 0.00459 0.02111 16 7D+2 0.29155 -0.03319 -0.17489 -0.03660 0.10605 17 7D-2 0.05805 0.03941 0.18797 -0.00120 -0.02472 18 8D 0 0.11680 0.01429 -0.02046 0.01003 0.01268 19 8D+1 0.11834 -0.00864 0.02038 0.03328 -0.01093 20 8D-1 0.00074 0.02275 -0.04290 0.00121 0.00541 21 8D+2 0.09493 -0.01044 -0.05702 -0.01271 0.03211 22 8D-2 0.01881 0.01444 0.06175 -0.00012 -0.00604 23 2 Cu 1S -0.00223 0.00060 0.00245 -0.00182 -0.00160 24 2S 0.08806 -0.07757 -0.02653 -0.02833 -0.05902 25 3S 0.04007 -0.09682 0.02395 -0.09122 -0.12056 26 4PX 0.01234 -0.01421 -0.00443 -0.00301 -0.00435 27 4PY 0.00712 0.00813 0.00923 0.01050 0.01085 28 4PZ -0.00221 0.00474 -0.00613 0.00571 -0.01072 29 5PX -0.02697 0.05555 0.00839 0.02810 0.04006 30 5PY -0.00035 -0.00891 0.01310 0.00032 -0.02191 31 5PZ 0.01933 0.01728 0.01416 -0.01826 0.01747 32 6PX 0.00028 -0.01570 -0.03451 0.01050 0.02430 33 6PY 0.00421 0.00243 0.01195 0.00801 0.02360 34 6PZ -0.00429 0.00899 -0.03495 0.02431 -0.00431 35 7D 0 -0.04602 0.09625 0.06058 -0.00596 -0.10199 36 7D+1 -0.07382 0.10067 -0.07154 0.13789 -0.16969 37 7D-1 -0.02976 -0.04984 0.06954 -0.08216 0.15475 38 7D+2 -0.01920 -0.05521 -0.00169 0.01580 0.09159 39 7D-2 0.07326 0.20025 0.19151 0.22847 0.12742 40 8D 0 -0.01672 0.03314 0.02456 -0.00131 -0.03594 41 8D+1 -0.02786 0.03176 -0.02465 0.04716 -0.05711 42 8D-1 -0.01193 -0.01800 0.02308 -0.03090 0.05419 43 8D+2 -0.00855 -0.01993 -0.00284 0.00583 0.03111 44 8D-2 0.02309 0.06879 0.06246 0.07617 0.04150 45 3 Cu 1S -0.00221 -0.00055 0.00248 -0.00182 -0.00161 46 2S 0.08799 0.07726 -0.02715 -0.02773 -0.05870 47 3S 0.04094 0.09779 0.02382 -0.09029 -0.12010 48 4PX 0.00681 0.01044 0.00345 -0.00670 0.00769 49 4PY 0.00684 -0.00834 0.00968 0.01020 0.01140 50 4PZ -0.01069 -0.01060 0.00621 -0.00012 0.00778 51 5PX -0.02858 -0.00741 -0.01004 0.02810 0.00109 52 5PY -0.00050 0.01153 0.01225 0.00039 -0.02378 53 5PZ 0.01686 0.05726 -0.01436 -0.01791 -0.04249 54 6PX 0.00375 0.01491 0.01754 -0.01851 0.01298 55 6PY 0.00440 -0.00255 0.01438 0.00671 0.02281 56 6PZ 0.00147 -0.00995 0.04555 -0.02011 -0.02148 57 7D 0 -0.04500 -0.01402 -0.04668 0.11487 -0.00297 58 7D+1 -0.07258 -0.14901 -0.00185 0.07923 -0.20340 59 7D-1 -0.06131 0.15725 -0.20530 -0.16426 -0.18299 60 7D+2 -0.01774 0.00214 0.07845 -0.04947 0.05539 61 7D-2 0.05221 -0.13445 0.02009 0.16677 -0.09610 62 8D 0 -0.01844 -0.00229 -0.01894 0.03918 -0.00042 63 8D+1 -0.02656 -0.04962 0.00247 0.02725 -0.06949 64 8D-1 -0.01880 0.05389 -0.06722 -0.05321 -0.06122 65 8D+2 -0.00713 0.00026 0.02824 -0.01639 0.01778 66 8D-2 0.01852 -0.04696 0.00652 0.05884 -0.03494 67 4 Cu 1S -0.00177 0.00029 0.00046 -0.00082 0.00141 68 2S 0.02708 0.09364 0.04789 -0.03744 0.01420 69 3S -0.19561 0.16700 0.09872 0.00212 0.11914 70 4PX -0.00052 -0.01317 0.00524 -0.00162 -0.00702 71 4PY 0.01568 -0.00589 0.00858 0.00931 0.00166 72 4PZ 0.01064 0.00297 -0.01731 -0.00050 0.00175 73 5PX -0.03994 0.06163 0.01614 -0.00428 0.03407 74 5PY -0.01394 0.02637 0.02297 -0.00405 0.01795 75 5PZ -0.04180 0.04207 0.03912 -0.00258 -0.00748 76 6PX -0.02003 -0.01180 0.05975 -0.02292 -0.03092 77 6PY 0.01094 -0.03604 0.01415 0.00183 -0.00386 78 6PZ -0.00941 0.01892 -0.07184 0.01275 0.03341 79 7D 0 -0.06329 -0.07477 0.35324 -0.14486 -0.11902 80 7D+1 -0.20275 -0.19851 0.00096 0.29206 0.03355 81 7D-1 -0.06394 -0.08251 -0.04205 0.05652 0.08053 82 7D+2 -0.03642 0.10146 -0.06579 -0.07247 0.11516 83 7D-2 -0.15250 0.21185 -0.16531 -0.23909 0.02231 84 8D 0 -0.02113 -0.02462 0.12039 -0.04888 -0.04103 85 8D+1 -0.07026 -0.06378 -0.00061 0.09891 0.01101 86 8D-1 -0.02031 -0.02813 -0.01143 0.02055 0.02770 87 8D+2 -0.01527 0.03511 -0.02098 -0.02304 0.04000 88 8D-2 -0.04967 0.07175 -0.05428 -0.07717 0.00836 89 5 Cu 1S -0.00173 -0.00028 0.00048 -0.00079 0.00141 90 2S 0.02723 -0.09275 0.04895 -0.03826 0.01389 91 3S -0.19293 -0.16617 0.10169 0.00080 0.11904 92 4PX -0.01039 0.00815 0.01758 -0.00037 -0.00449 93 4PY 0.01520 0.00563 0.00909 0.00946 0.00182 94 4PZ -0.00452 -0.01113 0.00198 0.00109 0.00559 95 5PX 0.02221 0.01380 -0.02988 0.00076 0.02002 96 5PY -0.01102 -0.02213 0.02100 -0.00428 0.01700 97 5PZ 0.05349 0.07429 -0.03274 0.00600 -0.02888 98 6PX 0.00013 0.02208 0.08883 -0.01972 -0.04256 99 6PY 0.01257 0.03679 0.01495 0.00246 -0.00476 100 6PZ 0.02112 -0.00523 -0.02607 0.01512 0.01447 101 7D 0 -0.15325 0.01798 -0.14944 0.15485 0.13909 102 7D+1 -0.16719 0.22296 0.24547 0.13247 -0.09187 103 7D-1 0.14931 0.16539 0.17089 0.20236 -0.04526 104 7D+2 0.00048 -0.07207 0.20832 -0.25491 -0.02437 105 7D-2 -0.01100 -0.15264 -0.00131 -0.15873 -0.07044 106 8D 0 -0.05494 0.00351 -0.05022 0.05378 0.04786 107 8D+1 -0.05631 0.07305 0.08271 0.04451 -0.03216 108 8D-1 0.04792 0.05569 0.05528 0.06462 -0.01621 109 8D+2 -0.00060 -0.02404 0.07246 -0.08517 -0.00801 110 8D-2 -0.00419 -0.05199 -0.00224 -0.05345 -0.02396 111 6 Cu 1S 0.00125 -0.00002 -0.00231 0.00257 0.00055 112 2S -0.01145 -0.00046 -0.13308 -0.07380 -0.09578 113 3S -0.00733 -0.00132 -0.34627 -0.08364 0.07041 114 4PX -0.01042 0.01345 -0.00312 -0.00018 0.00456 115 4PY -0.00129 0.00061 -0.01875 -0.01129 -0.00474 116 4PZ 0.00681 0.02074 0.00244 0.00066 -0.00277 117 5PX 0.01172 -0.01031 0.03538 0.02152 -0.01543 118 5PY 0.01811 -0.00013 0.10958 0.03942 0.01568 119 5PZ -0.00827 -0.01617 -0.02624 -0.01540 0.00940 120 6PX -0.00468 0.02493 -0.00623 0.07506 0.00673 121 6PY 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-0.01006 141 5PZ -0.00256 -0.02224 -0.01736 0.02278 0.00115 142 6PX -0.00005 0.02007 -0.04219 -0.04600 -0.00002 143 6PY 0.02206 0.00089 0.00096 0.01605 -0.00078 144 6PZ -0.00061 0.03087 0.02695 0.02982 0.00015 145 7D 0 0.02261 0.05020 -0.12064 0.02668 0.02858 146 7D+1 -0.00571 -0.01893 -0.04780 -0.14915 -0.03079 147 7D-1 0.00971 -0.13010 -0.10968 0.01829 0.05800 148 7D+2 0.04614 -0.02293 -0.17627 0.18188 0.08283 149 7D-2 -0.01101 -0.08384 0.14966 -0.02107 -0.08369 150 8D 0 0.00726 0.01619 -0.04457 0.00973 0.01064 151 8D+1 -0.00056 -0.00604 -0.02100 -0.05061 -0.00820 152 8D-1 0.00323 -0.04409 -0.03811 0.00577 0.02036 153 8D+2 0.01375 -0.00732 -0.06195 0.06285 0.02777 154 8D-2 -0.00372 -0.02836 0.05157 -0.00637 -0.02933 155 8 Cu 1S 0.00373 -0.00002 0.00063 0.00213 -0.00147 156 2S -0.01559 0.00017 0.01006 -0.01238 -0.06706 157 3S 0.12756 -0.00025 0.05460 0.12033 -0.15713 158 4PX 0.00588 0.00152 0.00658 -0.00232 0.01179 159 4PY -0.00426 0.00015 0.00982 -0.00353 0.00125 160 4PZ -0.00364 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2S -0.03040 0.02203 -0.00922 -0.01704 0.01957 25 3S -0.17468 0.12639 -0.02818 -0.02354 0.03472 26 4PX -0.00348 0.00323 -0.00203 -0.00444 0.00334 27 4PY 0.00712 0.00211 0.00232 -0.00078 0.00196 28 4PZ -0.00067 0.00278 0.00303 0.00355 -0.00646 29 5PX 0.03654 -0.03711 0.00382 0.01497 -0.01813 30 5PY -0.03168 -0.01753 -0.01851 0.00408 -0.00074 31 5PZ 0.01462 -0.00547 -0.00264 0.00220 0.01956 32 6PX 0.03411 -0.00258 0.01890 -0.00807 0.00054 33 6PY 0.00468 -0.01244 0.00163 -0.00907 -0.00513 34 6PZ -0.03214 -0.01250 -0.00003 -0.00417 -0.01775 35 7D 0 0.05421 0.09620 -0.02075 -0.03537 0.14027 36 7D+1 0.02211 0.02862 0.19705 0.16817 -0.21701 37 7D-1 0.04438 -0.10924 0.03000 0.04620 0.04961 38 7D+2 0.01461 0.08796 -0.09590 -0.19325 0.10745 39 7D-2 0.10441 -0.05192 -0.05351 0.00528 0.09156 40 8D 0 0.01834 0.03204 -0.00704 -0.01140 0.04643 41 8D+1 0.00669 0.01057 0.06646 0.05559 -0.07159 42 8D-1 0.01439 -0.03850 0.01052 0.01682 0.01685 43 8D+2 0.00610 0.03227 -0.03016 -0.06562 0.03577 44 8D-2 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163 5PZ 0.01928 -0.00461 0.01586 -0.00947 0.00898 164 6PX 0.00856 0.01773 -0.03984 -0.00627 -0.01263 165 6PY 0.00070 -0.01043 -0.00386 -0.00034 -0.00084 166 6PZ 0.01246 -0.01161 0.02630 0.00013 -0.01922 167 7D 0 -0.24320 -0.08618 -0.03342 0.02793 0.02703 168 7D+1 0.13253 0.03091 -0.00657 -0.02517 -0.01097 169 7D-1 -0.13307 -0.03507 -0.04310 0.15668 -0.04458 170 7D+2 0.14812 -0.18518 -0.04486 -0.03286 -0.01324 171 7D-2 -0.07494 0.04231 0.02154 0.10454 -0.03004 172 8D 0 -0.08660 -0.03185 -0.01186 0.00801 0.00931 173 8D+1 0.04701 0.00926 -0.00399 -0.00799 -0.00378 174 8D-1 -0.04422 -0.01341 -0.01467 0.05316 -0.01523 175 8D+2 0.05253 -0.06642 -0.01500 -0.01027 -0.00458 176 8D-2 -0.02464 0.01618 0.00731 0.03553 -0.01025 177 9 C 1S -0.00011 -0.00725 -0.01773 -0.00179 0.00000 178 2S 0.00027 0.01693 0.03974 0.00402 0.00002 179 3S 0.00020 0.02124 0.05328 0.00524 -0.00012 180 4PX 0.00469 0.01307 -0.01616 -0.00658 0.00697 181 4PY 0.00069 0.03098 0.05142 0.00488 0.00040 182 4PZ 0.00697 -0.00979 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0.00296 0.00723 0.01924 7 5PX 0.04457 -0.02830 0.02087 0.02725 -0.05429 8 5PY 0.00173 0.01896 0.00120 0.01984 -0.00280 9 5PZ 0.06649 0.02076 -0.01370 -0.02292 -0.08274 10 6PX 0.00000 -0.00616 -0.02921 0.00681 -0.00231 11 6PY -0.00060 0.01653 -0.01394 -0.00573 0.00026 12 6PZ -0.00017 0.00369 0.01953 -0.00426 -0.00304 13 7D 0 -0.04695 -0.06265 0.03951 0.03034 0.09179 14 7D+1 0.02852 0.00312 0.02914 0.09173 -0.06181 15 7D-1 -0.08404 0.01029 0.04232 0.07578 0.21181 16 7D+2 0.03673 -0.10620 0.04727 -0.03296 -0.06570 17 7D-2 -0.05151 -0.03088 -0.05736 -0.09312 0.13712 18 8D 0 -0.01400 -0.01834 0.01118 0.00733 0.02681 19 8D+1 0.00858 0.00217 0.00758 0.02349 -0.01818 20 8D-1 -0.02735 0.00302 0.01250 0.02371 0.06697 21 8D+2 0.01111 -0.03220 0.01405 -0.00921 -0.01950 22 8D-2 -0.01686 -0.00922 -0.01703 -0.02937 0.04348 23 2 Cu 1S -0.00048 0.00084 0.00127 -0.00165 0.00048 24 2S 0.04773 0.01143 0.01464 0.08375 -0.01400 25 3S 0.09229 0.00759 0.08579 0.07126 0.04193 26 4PX 0.00496 0.00152 0.00112 0.00811 -0.00019 27 4PY -0.00163 -0.00159 0.00464 -0.00082 -0.00191 28 4PZ -0.00140 0.00044 0.00421 0.00546 -0.00292 29 5PX -0.03007 -0.00860 -0.02238 -0.02543 -0.01361 30 5PY 0.01362 -0.00475 -0.00388 0.01381 -0.00886 31 5PZ -0.00251 0.01096 -0.01868 -0.01906 0.02671 32 6PX -0.01531 0.00316 -0.01488 -0.01207 -0.02045 33 6PY 0.00236 0.01225 -0.01186 0.00955 -0.00635 34 6PZ -0.01242 -0.00578 0.00413 -0.00345 0.01694 35 7D 0 -0.05645 0.06211 0.34199 0.32960 0.16451 36 7D+1 -0.04124 0.21414 0.12502 0.05666 0.03092 37 7D-1 -0.12286 -0.03726 0.08531 0.28168 0.09852 38 7D+2 -0.21841 -0.01888 0.21095 -0.11679 -0.17025 39 7D-2 -0.03104 -0.08838 0.11369 -0.03290 -0.14106 40 8D 0 -0.01792 0.02143 0.11441 0.10857 0.05428 41 8D+1 -0.01290 0.07041 0.04220 0.01748 0.00873 42 8D-1 -0.04101 -0.01126 0.02797 0.09413 0.03124 43 8D+2 -0.07221 -0.00636 0.07092 -0.03963 -0.05656 44 8D-2 -0.00970 -0.02926 0.03754 -0.01073 -0.04670 45 3 Cu 1S 0.00040 0.00089 0.00127 -0.00168 -0.00036 46 2S -0.04824 0.00825 0.01429 0.08463 0.00707 47 3S -0.09320 0.00213 0.08485 0.06808 -0.04821 48 4PX -0.00327 0.00003 -0.00355 -0.00186 -0.00248 49 4PY 0.00182 -0.00155 0.00445 -0.00116 0.00189 50 4PZ 0.00400 -0.00122 -0.00291 -0.00967 -0.00066 51 5PX 0.01117 -0.01266 0.00820 0.00886 0.02867 52 5PY -0.01416 -0.00578 -0.00245 0.01604 0.00882 53 5PZ -0.02831 0.00190 0.02797 0.03016 -0.00472 54 6PX -0.00535 0.00615 -0.00931 -0.00006 0.02365 55 6PY -0.00428 0.01194 -0.01150 0.01022 0.00586 56 6PZ -0.01859 -0.00206 0.01231 0.01108 -0.01323 57 7D 0 0.16648 0.11162 0.15751 -0.11106 0.16382 58 7D+1 -0.02535 0.18591 0.22854 0.29042 -0.21755 59 7D-1 -0.06562 0.10290 -0.10633 -0.08319 -0.08019 60 7D+2 0.16396 -0.03935 0.33160 0.16679 -0.03129 61 7D-2 -0.09055 -0.00290 -0.00113 -0.23528 0.15472 62 8D 0 0.05475 0.03636 0.05314 -0.03802 0.05548 63 8D+1 -0.00937 0.06182 0.07654 0.09546 -0.07085 64 8D-1 -0.02139 0.03364 -0.03485 -0.02824 -0.02695 65 8D+2 0.05391 -0.01225 0.11095 0.05480 -0.01054 66 8D-2 -0.03052 -0.00193 -0.00005 -0.07878 0.05007 67 4 Cu 1S 0.00031 -0.00102 0.00012 0.00046 0.00074 68 2S -0.04203 0.01627 -0.00239 0.01600 0.01584 69 3S 0.04041 -0.04901 -0.00713 0.01764 0.04969 70 4PX -0.00036 0.00253 0.00361 -0.00462 -0.00115 71 4PY 0.00074 -0.00539 0.00860 -0.00807 0.00493 72 4PZ 0.00332 -0.00357 -0.00007 0.01124 -0.00344 73 5PX 0.01827 -0.02465 -0.01187 0.00495 0.01239 74 5PY -0.00743 0.01706 -0.02504 0.03857 -0.01355 75 5PZ -0.02866 0.00748 -0.00077 -0.03310 0.02115 76 6PX 0.01035 0.02005 0.01898 0.01568 0.01368 77 6PY 0.01928 -0.02812 0.00585 0.01367 0.02198 78 6PZ 0.01997 -0.03035 -0.00618 -0.01789 -0.01887 79 7D 0 -0.02739 -0.04644 -0.04468 -0.02526 -0.27819 80 7D+1 0.09464 0.00067 -0.17205 0.10000 -0.00263 81 7D-1 -0.16900 0.14491 -0.09061 0.04992 -0.12527 82 7D+2 0.30625 -0.30988 -0.07334 0.18106 0.06150 83 7D-2 0.11607 -0.02278 0.09877 -0.10758 -0.17992 84 8D 0 -0.00877 -0.01436 -0.01413 -0.00680 -0.09108 85 8D+1 0.02989 -0.00080 -0.05516 0.03181 0.00124 86 8D-1 -0.05527 0.04653 -0.02819 0.01473 -0.04053 87 8D+2 0.09941 -0.10139 -0.02383 0.05569 0.01920 88 8D-2 0.03878 -0.00731 0.03315 -0.03416 -0.05998 89 5 Cu 1S -0.00025 -0.00104 0.00012 0.00038 -0.00079 90 2S 0.04129 0.01896 -0.00211 0.01433 -0.01706 91 3S -0.03694 -0.05050 -0.00715 0.01282 -0.05221 92 4PX 0.00283 0.00457 0.00127 -0.01214 -0.00139 93 4PY -0.00025 -0.00532 0.00844 -0.00876 -0.00451 94 4PZ 0.00118 -0.00050 -0.00365 -0.00014 -0.00223 95 5PX -0.03220 -0.01924 -0.00348 0.03270 0.01059 96 5PY 0.00549 0.01778 -0.02452 0.04065 0.01200 97 5PZ 0.00326 0.01866 0.01220 0.00866 0.01878 98 6PX 0.01240 0.03685 0.01292 0.02026 -0.02370 99 6PY -0.01589 -0.02871 0.00569 0.01164 -0.02324 100 6PZ 0.01878 -0.00352 -0.01493 -0.00712 0.00664 101 7D 0 -0.27657 -0.22631 -0.14940 0.18763 -0.11007 102 7D+1 0.07033 0.09955 -0.11936 0.00181 0.21117 103 7D-1 0.01540 -0.06314 -0.07001 0.07697 -0.21603 104 7D+2 -0.09817 -0.21013 -0.01596 0.06505 0.17295 105 7D-2 -0.19775 -0.16532 0.11673 -0.08859 -0.01539 106 8D 0 -0.08923 -0.07486 -0.04805 0.05788 -0.03638 107 8D+1 0.02332 0.03239 -0.03797 0.00202 0.06725 108 8D-1 0.00586 -0.02041 -0.02417 0.02457 -0.07151 109 8D+2 -0.03226 -0.06784 -0.00507 0.02063 0.05800 110 8D-2 -0.06505 -0.05319 0.03725 -0.02701 -0.00432 111 6 Cu 1S 0.00003 -0.00152 0.00032 -0.00331 0.00014 112 2S -0.00016 0.00829 -0.05174 0.03967 -0.00158 113 3S -0.00097 0.00462 -0.09120 -0.12610 0.00511 114 4PX -0.00476 -0.00508 0.00205 0.00026 -0.00123 115 4PY -0.00048 0.00679 -0.00630 0.00536 -0.00030 116 4PZ -0.00770 0.00271 -0.00119 -0.00044 -0.00191 117 5PX 0.00790 0.01843 -0.02634 -0.01538 0.00749 118 5PY 0.00166 -0.03259 0.03307 0.02504 -0.00058 119 5PZ 0.01320 -0.01029 0.01616 0.00976 0.01030 120 6PX -0.00328 -0.05188 0.01674 -0.01880 0.01028 121 6PY -0.00130 0.02576 0.01446 0.03464 -0.00097 122 6PZ -0.00955 0.03248 -0.01142 0.01186 0.01432 123 7D 0 -0.24616 0.06444 -0.18144 0.22464 -0.00899 124 7D+1 0.12205 0.34456 -0.23819 0.19587 -0.00684 125 7D-1 -0.14215 0.00656 -0.10626 0.03352 -0.02763 126 7D+2 0.15716 -0.17350 -0.11014 0.21705 -0.00561 127 7D-2 -0.08107 -0.01293 0.13126 -0.01662 -0.01663 128 8D 0 -0.08084 0.02095 -0.05973 0.07334 -0.00301 129 8D+1 0.04008 0.11198 -0.07809 0.06282 -0.00212 130 8D-1 -0.04587 0.00228 -0.03438 0.01037 -0.00922 131 8D+2 0.05157 -0.05631 -0.03648 0.07186 -0.00182 132 8D-2 -0.02609 -0.00438 0.04230 -0.00456 -0.00560 133 7 Cu 1S 0.00000 -0.00018 0.00031 0.00189 -0.00007 134 2S -0.00001 -0.00068 0.03922 -0.06847 0.00255 135 3S 0.00081 -0.02566 0.07530 0.04268 -0.00132 136 4PX -0.00093 -0.00051 -0.00284 0.00611 -0.00031 137 4PY -0.00008 0.00102 -0.00411 0.00292 -0.00014 138 4PZ -0.00148 0.00024 0.00197 -0.00406 -0.00001 139 5PX -0.00539 -0.00345 0.01961 0.00135 0.00935 140 5PY -0.00002 -0.00689 0.00565 0.00597 0.00020 141 5PZ -0.00845 0.00209 -0.01288 -0.00023 0.01429 142 6PX -0.00858 -0.01850 0.00836 0.00219 -0.00447 143 6PY -0.00061 0.00730 0.01290 0.00434 -0.00042 144 6PZ -0.01425 0.01094 -0.00598 -0.00207 -0.00684 145 7D 0 -0.14965 0.05406 0.13551 -0.02943 0.33428 146 7D+1 0.07460 0.01869 0.20986 -0.07662 -0.17460 147 7D-1 -0.00116 -0.00070 -0.06637 0.06755 0.13347 148 7D+2 0.08263 0.08886 0.04006 -0.00993 -0.20351 149 7D-2 0.00392 0.00896 0.12366 -0.10363 0.07850 150 8D 0 -0.05058 0.01868 0.04614 -0.00965 0.11065 151 8D+1 0.02527 0.00589 0.07117 -0.02589 -0.05775 152 8D-1 -0.00129 -0.00044 -0.02171 0.02218 0.04370 153 8D+2 0.02793 0.03110 0.01399 -0.00266 -0.06737 154 8D-2 0.00073 0.00336 0.04072 -0.03403 0.02564 155 8 Cu 1S -0.00001 0.00078 0.00161 -0.00057 0.00002 156 2S -0.00087 0.03475 -0.02318 0.00556 0.00022 157 3S -0.00098 0.05981 -0.00023 -0.03157 0.00158 158 4PX -0.00365 0.00043 0.00173 0.00000 0.00108 159 4PY -0.00039 0.00629 -0.00215 -0.00018 0.00012 160 4PZ -0.00555 -0.00074 -0.00106 0.00015 0.00169 161 5PX 0.00400 0.01354 -0.00392 -0.01602 -0.00801 162 5PY 0.00029 -0.00931 0.00385 0.00294 -0.00075 163 5PZ 0.00687 -0.00810 0.00238 0.00953 -0.01376 164 6PX -0.00368 0.00198 -0.00505 -0.01112 0.00074 165 6PY 0.00019 -0.01172 0.00098 -0.01794 0.00065 166 6PZ -0.00590 -0.00115 0.00317 0.00806 0.00012 167 7D 0 -0.02422 0.01088 0.01279 0.06266 -0.04101 168 7D+1 0.01794 0.32577 -0.02195 0.01773 0.02269 169 7D-1 -0.30243 0.04803 0.00063 0.01804 -0.06459 170 7D+2 0.04340 -0.26340 0.04220 0.09750 0.02287 171 7D-2 -0.19012 -0.09838 0.00036 -0.01928 -0.03827 172 8D 0 -0.00697 0.00483 0.00503 0.02080 -0.01301 173 8D+1 0.00540 0.10911 -0.00679 0.00721 0.00711 174 8D-1 -0.10111 0.01636 0.00102 0.00597 -0.02043 175 8D+2 0.01377 -0.08626 0.01501 0.03108 0.00721 176 8D-2 -0.06359 -0.03316 -0.00099 -0.00631 -0.01207 177 9 C 1S -0.00016 0.00654 -0.00270 0.00771 -0.00024 178 2S 0.00028 -0.01236 0.00484 -0.01625 0.00052 179 3S 0.00065 -0.02887 0.02910 -0.04000 0.00119 180 4PX 0.01138 0.00040 0.00524 0.01651 -0.02290 181 4PY 0.00113 -0.01998 0.01134 -0.01645 -0.00068 182 4PZ 0.01742 0.00123 -0.00385 -0.01208 -0.03438 183 5PX -0.00232 0.00205 0.00257 0.00255 -0.00393 184 5PY 0.00009 -0.00512 -0.01533 -0.00371 -0.00003 185 5PZ -0.00340 -0.00136 -0.00119 -0.00189 -0.00572 186 10 O 1S 0.00004 -0.00136 0.00049 -0.00133 0.00003 187 2S -0.00013 0.00427 0.00075 0.00385 -0.00010 188 3S -0.00006 0.00422 -0.01252 0.00562 -0.00009 189 4PX -0.01926 0.00350 -0.00961 -0.02101 0.03320 190 4PY -0.00161 0.01823 -0.00877 0.00574 0.00166 191 4PZ -0.02932 -0.00419 0.00662 0.01626 0.05005 192 5PX -0.00907 0.00250 -0.00270 -0.01068 0.01788 193 5PY -0.00069 0.00658 -0.00514 0.00149 0.00094 194 5PZ -0.01374 -0.00243 0.00201 0.00841 0.02694 61 62 63 64 65 O O O O O EIGENVALUES -- -0.27185 -0.26931 -0.26889 -0.26756 -0.26658 1 1 Cu 1S -0.00129 0.00002 -0.00006 -0.00019 0.00001 2 2S 0.01085 -0.00018 0.00599 -0.00059 0.00004 3 3S -0.12045 0.00039 0.00224 -0.01189 0.00039 4 4PX 0.02077 0.00186 -0.00974 -0.00530 0.00191 5 4PY 0.01322 0.00034 -0.01443 -0.00427 0.00013 6 4PZ -0.01371 0.00260 0.00688 0.00367 0.00273 7 5PX -0.10749 -0.01170 0.06973 0.03805 -0.00519 8 5PY -0.08743 -0.00054 0.02276 0.01851 -0.00037 9 5PZ 0.07183 -0.01544 -0.04661 -0.02549 -0.00635 10 6PX -0.01517 -0.00894 -0.02347 0.05931 -0.00561 11 6PY -0.01969 -0.00050 0.00299 0.01043 -0.00039 12 6PZ 0.01038 -0.01559 0.01464 -0.03888 -0.00567 13 7D 0 -0.01159 0.04835 -0.08241 -0.00830 -0.02650 14 7D+1 0.04252 -0.01639 -0.14652 0.03052 0.01402 15 7D-1 -0.12259 -0.05938 0.03884 -0.00584 -0.02220 16 7D+2 -0.07356 -0.02193 -0.01137 -0.04034 0.01734 17 7D-2 0.18725 -0.04024 -0.07655 0.00673 -0.01437 18 8D 0 -0.00212 0.01295 -0.02399 -0.00266 -0.00832 19 8D+1 0.01618 -0.00423 -0.04258 0.00912 0.00445 20 8D-1 -0.03728 -0.01760 0.01375 -0.00141 -0.00766 21 8D+2 -0.02276 -0.00573 -0.00301 -0.01228 0.00548 22 8D-2 0.05721 -0.01178 -0.02606 0.00141 -0.00495 23 2 Cu 1S -0.00015 0.00102 -0.00153 -0.00032 0.00012 24 2S 0.01085 -0.02851 0.04118 0.00287 -0.00283 25 3S 0.02620 0.04424 -0.00324 -0.02213 -0.01205 26 4PX 0.00076 -0.00440 0.00493 0.00062 -0.00124 27 4PY -0.00267 0.00015 -0.00310 0.00275 0.00064 28 4PZ 0.00203 0.00118 0.00353 -0.00078 0.00061 29 5PX -0.00457 -0.00369 -0.00994 0.00764 0.00543 30 5PY -0.02255 -0.00151 0.02576 0.00821 -0.01185 31 5PZ -0.02495 0.01116 0.00077 -0.00393 -0.00167 32 6PX -0.01820 -0.00496 0.00003 0.00106 0.00397 33 6PY -0.02163 -0.00394 -0.00191 0.03242 -0.01740 34 6PZ -0.00692 0.03404 -0.00507 -0.00629 -0.00030 35 7D 0 0.27106 -0.10039 0.02886 -0.09435 -0.10875 36 7D+1 -0.25547 0.24270 -0.01705 -0.08793 0.07294 37 7D-1 -0.26302 -0.16379 -0.19238 0.26194 0.37959 38 7D+2 -0.04180 0.13346 -0.23425 0.01971 -0.00365 39 7D-2 -0.11807 0.04803 0.21759 -0.02458 -0.22587 40 8D 0 0.09085 -0.03252 0.00942 -0.02991 -0.03542 41 8D+1 -0.08504 0.07859 -0.00604 -0.02911 0.02387 42 8D-1 -0.08664 -0.05378 -0.06368 0.08657 0.12296 43 8D+2 -0.01546 0.04323 -0.07630 0.00651 -0.00122 44 8D-2 -0.03960 0.01697 0.07149 -0.00873 -0.07371 45 3 Cu 1S -0.00017 -0.00094 -0.00158 -0.00032 -0.00011 46 2S 0.01155 0.02672 0.04263 0.00281 0.00304 47 3S 0.02530 -0.04381 -0.00524 -0.02149 0.01290 48 4PX -0.00144 0.00298 -0.00097 0.00090 0.00107 49 4PY -0.00277 -0.00001 -0.00340 0.00275 -0.00078 50 4PZ -0.00145 -0.00323 -0.00597 -0.00038 -0.00085 51 5PX 0.02209 0.01172 -0.00499 0.00620 -0.00443 52 5PY -0.02099 0.00098 0.02603 0.00861 0.01177 53 5PZ 0.01533 0.00056 0.00766 -0.00567 0.00391 54 6PX 0.00043 0.03281 0.00657 0.00482 -0.00266 55 6PY -0.02035 0.00603 -0.00131 0.03330 0.01604 56 6PZ 0.02031 0.00881 0.00273 0.00001 0.00265 57 7D 0 -0.27947 -0.26012 -0.19182 -0.01124 -0.06518 58 7D+1 -0.00147 -0.04455 0.08456 -0.11267 0.00623 59 7D-1 0.20365 -0.03813 -0.13996 -0.09117 -0.04991 60 7D+2 0.24724 0.10238 -0.11387 -0.00269 0.08440 61 7D-2 0.20832 -0.18531 0.25016 -0.23634 0.45605 62 8D 0 -0.09426 -0.08425 -0.06278 -0.00412 -0.02123 63 8D+1 0.00056 -0.01440 0.02720 -0.03647 0.00196 64 8D-1 0.06760 -0.01138 -0.04569 -0.02955 -0.01668 65 8D+2 0.08191 0.03317 -0.03697 0.00003 0.02756 66 8D-2 0.06839 -0.06138 0.08260 -0.07838 0.14805 67 4 Cu 1S 0.00135 -0.00197 -0.00007 0.00047 -0.00056 68 2S 0.01026 -0.00798 0.03633 -0.01015 -0.00495 69 3S 0.08766 -0.08363 0.00801 0.03372 -0.02591 70 4PX -0.00611 -0.01141 0.00649 -0.00377 -0.00043 71 4PY 0.00543 0.00021 0.00720 0.00536 0.01411 72 4PZ 0.01005 0.01453 -0.00383 0.00478 0.00161 73 5PX 0.03510 0.04282 -0.03547 0.01820 -0.00263 74 5PY -0.02091 -0.00101 -0.03240 -0.03025 -0.06548 75 5PZ -0.03929 -0.08754 0.01512 -0.01338 -0.01254 76 6PX 0.01052 0.02487 0.00153 0.00031 -0.00786 77 6PY -0.00275 0.00432 -0.00988 -0.04361 -0.04642 78 6PZ -0.00293 -0.05593 -0.01243 0.00069 0.00429 79 7D 0 0.05178 0.15670 -0.01896 0.12723 0.07225 80 7D+1 0.07957 -0.00927 0.05387 0.01743 0.02051 81 7D-1 -0.06582 0.00114 0.02254 0.14869 0.16098 82 7D+2 0.01198 -0.01455 0.14829 -0.01272 0.04035 83 7D-2 0.05953 0.04317 0.00882 0.02003 0.28775 84 8D 0 0.01646 0.04940 -0.00653 0.04021 0.02330 85 8D+1 0.02597 -0.00229 0.01616 0.00636 0.00648 86 8D-1 -0.02079 -0.00066 0.00790 0.04776 0.05201 87 8D+2 0.00236 -0.00554 0.04622 -0.00440 0.01301 88 8D-2 0.01798 0.01467 0.00353 0.00815 0.09117 89 5 Cu 1S 0.00136 0.00195 0.00003 0.00048 0.00054 90 2S 0.01003 0.00600 0.03658 -0.00996 0.00540 91 3S 0.08794 0.08184 0.01275 0.03346 0.02441 92 4PX -0.01156 0.01750 0.00682 -0.00610 0.00226 93 4PY 0.00507 -0.00033 0.00714 0.00463 -0.01416 94 4PZ 0.00114 -0.00424 -0.00491 0.00130 0.00088 95 5PX 0.04946 -0.09570 -0.03223 0.02085 -0.01313 96 5PY -0.01991 0.00024 -0.03187 -0.02738 0.06575 97 5PZ -0.01486 0.00210 0.02768 -0.01004 -0.01013 98 6PX 0.00579 -0.06117 0.00871 0.00146 0.00568 99 6PY -0.00289 -0.00580 -0.00934 -0.04128 0.04801 100 6PZ -0.00823 0.00001 0.00401 0.00136 -0.00770 101 7D 0 0.04882 0.04463 0.15032 -0.02583 -0.04945 102 7D+1 0.07981 -0.09783 -0.03567 0.10459 -0.06068 103 7D-1 -0.02248 0.03640 -0.00051 -0.06064 0.32350 104 7D+2 0.01071 -0.11067 0.04802 0.08682 -0.08877 105 7D-2 0.08929 -0.02960 -0.01608 -0.11669 0.02700 106 8D 0 0.01484 0.01434 0.04674 -0.00774 -0.01577 107 8D+1 0.02635 -0.03155 -0.01194 0.03382 -0.01947 108 8D-1 -0.00645 0.01210 -0.00122 -0.02108 0.10294 109 8D+2 0.00236 -0.03402 0.01486 0.02696 -0.02861 110 8D-2 0.02785 -0.01063 -0.00561 -0.03678 0.00944 111 6 Cu 1S -0.00082 0.00002 -0.00094 -0.00006 0.00000 112 2S 0.00670 -0.00032 0.01185 -0.01854 0.00034 113 3S -0.04472 0.00030 -0.01587 0.00538 -0.00022 114 4PX -0.00715 0.00256 -0.01011 0.00897 -0.00430 115 4PY 0.00372 0.00002 0.00277 -0.00485 -0.00006 116 4PZ 0.00451 0.00308 0.00660 -0.00588 -0.00619 117 5PX 0.03048 -0.00868 0.03635 -0.05246 0.01499 118 5PY -0.00986 0.00006 -0.00615 0.02547 0.00004 119 5PZ -0.01930 -0.00976 -0.02386 0.03394 0.02074 120 6PX 0.03522 0.00472 0.01214 -0.04264 0.00313 121 6PY -0.00071 0.00080 -0.01065 0.01466 -0.00031 122 6PZ -0.02249 0.00922 -0.00718 0.02735 0.00260 123 7D 0 -0.01922 -0.03533 0.06059 -0.05357 -0.01965 124 7D+1 0.04649 0.01673 0.06212 0.01305 0.00767 125 7D-1 -0.05224 0.01980 0.01451 0.13782 0.09684 126 7D+2 -0.08032 0.01899 0.05293 -0.08842 0.00957 127 7D-2 0.07651 0.01231 -0.01169 -0.21597 0.06904 128 8D 0 -0.00662 -0.01122 0.01941 -0.01672 -0.00479 129 8D+1 0.01305 0.00536 0.01821 0.00453 0.00170 130 8D-1 -0.01677 0.00651 0.00562 0.04376 0.03031 131 8D+2 -0.02489 0.00598 0.01857 -0.02799 0.00223 132 8D-2 0.02450 0.00411 -0.00522 -0.06856 0.02158 133 7 Cu 1S -0.00107 0.00006 -0.00158 -0.00031 0.00001 134 2S 0.01999 -0.00128 0.03180 -0.03853 0.00070 135 3S -0.06651 0.00078 0.00847 -0.00646 -0.00013 136 4PX -0.00151 -0.00123 -0.00307 0.00537 0.00045 137 4PY 0.00165 0.00005 -0.00498 0.00000 0.00004 138 4PZ 0.00090 -0.00214 0.00208 -0.00345 0.00093 139 5PX -0.02485 -0.01059 0.01801 -0.00936 0.00530 140 5PY 0.01148 -0.00034 -0.00271 0.00388 0.00014 141 5PZ 0.01576 -0.01564 -0.01217 0.00627 0.00782 142 6PX -0.02483 -0.00989 -0.00222 -0.00257 0.01531 143 6PY 0.00760 -0.00088 0.01587 -0.00851 0.00103 144 6PZ 0.01572 -0.01575 0.00042 0.00272 0.02357 145 7D 0 0.08966 0.21294 0.27359 0.30867 0.10952 146 7D+1 -0.21667 -0.14799 0.48202 0.05274 -0.05875 147 7D-1 0.03503 0.47442 0.01459 -0.08647 -0.03274 148 7D+2 0.33987 -0.15865 0.02198 0.47051 -0.07359 149 7D-2 -0.02651 0.29584 0.04575 0.18075 -0.03089 150 8D 0 0.02962 0.06990 0.08951 0.10048 0.03500 151 8D+1 -0.07261 -0.04862 0.15924 0.01611 -0.01871 152 8D-1 0.01064 0.15623 0.00482 -0.02817 -0.01177 153 8D+2 0.11310 -0.05208 0.00578 0.15412 -0.02352 154 8D-2 -0.00733 0.09741 0.01491 0.05882 -0.01074 155 8 Cu 1S 0.00113 -0.00002 0.00091 0.00150 -0.00002 156 2S -0.05243 0.00037 -0.00206 -0.00086 -0.00020 157 3S 0.01943 -0.00158 0.04587 -0.03401 0.00101 158 4PX 0.00276 -0.00163 0.00095 -0.00223 -0.00220 159 4PY -0.00527 -0.00009 0.00052 -0.00318 -0.00007 160 4PZ -0.00162 -0.00238 -0.00072 0.00145 -0.00353 161 5PX 0.00504 -0.00535 0.01482 -0.00736 -0.00367 162 5PY 0.00822 -0.00033 0.00306 0.01281 -0.00045 163 5PZ -0.00378 -0.00695 -0.01001 0.00428 -0.00601 164 6PX 0.00885 -0.00879 0.01253 -0.01111 -0.01544 165 6PY 0.01115 -0.00090 0.00920 0.00419 -0.00087 166 6PZ -0.00633 -0.01240 -0.00895 0.00621 -0.02442 167 7D 0 0.03003 0.04856 -0.03853 -0.16302 -0.11275 168 7D+1 0.04756 -0.01877 0.08669 -0.22077 0.07247 169 7D-1 0.01444 -0.17814 -0.07676 -0.02268 -0.14901 170 7D+2 0.01076 -0.01061 -0.15550 -0.07568 0.07868 171 7D-2 -0.01986 -0.12127 0.09976 0.00353 -0.09280 172 8D 0 0.01058 0.01517 -0.01203 -0.05350 -0.03653 173 8D+1 0.01611 -0.00580 0.02927 -0.07311 0.02361 174 8D-1 0.00521 -0.05847 -0.02488 -0.00725 -0.04980 175 8D+2 0.00439 -0.00306 -0.05061 -0.02422 0.02561 176 8D-2 -0.00709 -0.03974 0.03237 0.00081 -0.03105 177 9 C 1S -0.00566 -0.00020 0.01015 0.00042 0.00003 178 2S 0.01094 0.00038 -0.01927 -0.00078 -0.00007 179 3S 0.03267 0.00131 -0.06229 -0.00334 -0.00008 180 4PX -0.03383 0.00125 0.02280 0.00151 0.00147 181 4PY 0.00169 0.00056 -0.02037 -0.00060 0.00000 182 4PZ 0.02151 0.00260 -0.01382 -0.00091 0.00217 183 5PX 0.00412 0.00134 0.00468 -0.00486 0.00263 184 5PY -0.00461 0.00044 -0.01321 -0.00260 0.00015 185 5PZ -0.00258 0.00231 -0.00247 0.00334 0.00379 186 10 O 1S 0.00135 0.00003 -0.00189 -0.00018 -0.00001 187 2S -0.00283 -0.00012 0.00597 0.00058 0.00002 188 3S -0.01091 -0.00007 0.00623 0.00079 0.00000 189 4PX 0.04550 -0.00068 -0.02682 -0.00508 -0.00184 190 4PY 0.00754 -0.00034 0.00970 -0.00039 -0.00004 191 4PZ -0.02925 -0.00178 0.01681 0.00324 -0.00289 192 5PX 0.02200 -0.00040 -0.01316 -0.00231 -0.00169 193 5PY 0.00479 -0.00015 0.00352 0.00052 -0.00009 194 5PZ -0.01414 -0.00096 0.00828 0.00141 -0.00263 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26419 -0.26402 -0.26334 -0.26219 -0.26062 1 1 Cu 1S -0.00002 0.00058 -0.00046 0.00000 -0.00109 2 2S -0.00046 0.00817 -0.02136 0.00006 -0.00281 3 3S -0.00033 0.01716 0.03103 -0.00029 -0.04527 4 4PX -0.00562 0.00639 -0.01914 -0.00238 -0.00474 5 4PY -0.00033 0.00168 0.00002 -0.00019 0.01068 6 4PZ -0.00786 -0.00469 0.01248 -0.00369 0.00276 7 5PX 0.02161 -0.03332 0.05527 0.01106 0.01570 8 5PY 0.00105 0.00641 0.02595 0.00052 -0.01334 9 5PZ 0.02991 0.02335 -0.03695 0.01677 -0.00993 10 6PX -0.00433 -0.01141 -0.01292 0.01347 0.00204 11 6PY 0.00026 -0.01235 -0.00027 0.00073 -0.00384 12 6PZ -0.00756 0.00773 0.00867 0.02060 -0.00131 13 7D 0 0.11023 0.04706 0.01305 0.09424 0.06177 14 7D+1 -0.05544 0.03638 -0.06276 -0.04743 -0.06202 15 7D-1 -0.06926 0.03178 -0.00808 -0.02304 -0.05904 16 7D+2 -0.06127 0.04079 0.07895 -0.05361 0.15474 17 7D-2 -0.04727 -0.04762 0.01582 -0.01937 0.10241 18 8D 0 0.02969 0.01371 0.00618 0.02800 0.01931 19 8D+1 -0.01487 0.01122 -0.01776 -0.01409 -0.01887 20 8D-1 -0.02134 0.00912 -0.00114 -0.00707 -0.01871 21 8D+2 -0.01634 0.01158 0.02674 -0.01593 0.04788 22 8D-2 -0.01445 -0.01377 0.00315 -0.00591 0.03242 23 2 Cu 1S 0.00028 0.00083 -0.00202 0.00076 -0.00002 24 2S 0.02209 -0.00974 0.03747 -0.00409 -0.01376 25 3S 0.06006 0.01410 -0.04899 0.06175 -0.05716 26 4PX 0.00490 -0.00362 0.00425 0.00041 -0.00458 27 4PY -0.00160 -0.00441 -0.00112 -0.00362 0.00365 28 4PZ 0.00381 -0.00440 0.00217 0.00115 -0.00049 29 5PX -0.02680 0.00850 0.00300 -0.01599 0.02827 30 5PY 0.00049 0.01625 0.00631 0.02807 -0.02275 31 5PZ -0.03235 0.01334 0.00413 -0.00420 -0.00205 32 6PX -0.01703 0.01024 0.00876 -0.01267 0.00904 33 6PY -0.01512 0.00697 -0.01265 0.02875 -0.01409 34 6PZ 0.00013 0.00760 0.00675 0.01680 -0.00230 35 7D 0 -0.11405 -0.02198 -0.00884 -0.11428 -0.05191 36 7D+1 -0.25178 0.13733 0.08672 0.02976 -0.04643 37 7D-1 -0.06788 -0.16353 -0.12688 0.32223 -0.01197 38 7D+2 -0.36133 0.30098 -0.03480 -0.14171 0.19080 39 7D-2 0.09992 0.11813 0.07764 0.22679 -0.15105 40 8D 0 -0.03727 -0.00878 -0.00293 -0.03695 -0.01622 41 8D+1 -0.07978 0.04540 0.02767 0.01046 -0.01558 42 8D-1 -0.02281 -0.05294 -0.04202 0.10423 -0.00445 43 8D+2 -0.11728 0.09730 -0.01207 -0.04652 0.06296 44 8D-2 0.03377 0.03853 0.02516 0.07383 -0.04939 45 3 Cu 1S -0.00036 0.00080 -0.00202 -0.00076 -0.00003 46 2S -0.02096 -0.01147 0.03787 0.00406 -0.01381 47 3S -0.06127 0.00847 -0.04883 -0.06164 -0.05697 48 4PX 0.00123 0.00276 -0.00025 0.00077 -0.00150 49 4PY 0.00221 -0.00389 -0.00135 0.00369 0.00379 50 4PZ 0.00548 0.00577 -0.00477 0.00064 0.00421 51 5PX -0.01802 -0.01048 -0.00229 0.00357 0.01388 52 5PY -0.00388 0.01464 0.00585 -0.02868 -0.02330 53 5PZ -0.03639 -0.01710 -0.00439 -0.01486 -0.02389 54 6PX 0.00673 -0.00236 -0.00181 0.02145 0.00614 55 6PY 0.01408 0.00689 -0.01358 -0.02809 -0.01402 56 6PZ -0.01545 -0.01413 -0.00994 -0.00321 -0.00677 57 7D 0 0.36451 0.34559 0.03106 0.02428 0.11028 58 7D+1 0.11420 -0.03451 0.05609 -0.01941 -0.13651 59 7D-1 0.10753 -0.00096 -0.01680 0.34735 0.15143 60 7D+2 0.19202 0.11139 -0.06895 0.14677 0.08891 61 7D-2 -0.09965 0.19474 0.14761 0.21044 -0.05057 62 8D 0 0.11688 0.11275 0.00923 0.00779 0.03601 63 8D+1 0.03599 -0.01163 0.01809 -0.00710 -0.04469 64 8D-1 0.03573 -0.00052 -0.00518 0.11278 0.04976 65 8D+2 0.06338 0.03453 -0.02275 0.04819 0.03006 66 8D-2 -0.03358 0.06297 0.04866 0.06789 -0.01600 67 4 Cu 1S 0.00207 -0.00082 0.00182 0.00010 0.00106 68 2S -0.00727 -0.01043 -0.04990 -0.00207 0.00638 69 3S 0.09917 -0.04302 0.08975 0.01696 0.10748 70 4PX 0.00026 -0.00123 -0.00240 -0.00639 0.00219 71 4PY 0.00030 0.00598 -0.00146 -0.00526 -0.00337 72 4PZ -0.00130 0.00123 0.00282 0.00673 0.00325 73 5PX 0.01437 0.00222 0.00179 0.03287 -0.00064 74 5PY -0.00134 -0.01380 -0.00908 0.01808 0.01683 75 5PZ 0.00968 -0.00449 0.02264 -0.03802 -0.00793 76 6PX 0.03586 -0.00749 0.01236 0.03507 0.00271 77 6PY -0.00350 -0.01130 0.00591 0.00098 0.01614 78 6PZ -0.01003 0.00721 0.00817 -0.03913 0.00420 79 7D 0 0.17751 0.10731 -0.04694 0.12702 0.12611 80 7D+1 0.03610 0.01753 -0.14908 0.05599 0.11367 81 7D-1 0.07109 -0.04344 0.12103 -0.15010 -0.02119 82 7D+2 -0.07859 0.04976 0.16124 -0.09937 0.05159 83 7D-2 0.02140 0.11701 0.04494 -0.20862 -0.13974 84 8D 0 0.05664 0.03408 -0.01403 0.03976 0.03732 85 8D+1 0.01162 0.00548 -0.04591 0.01877 0.03707 86 8D-1 0.02280 -0.01362 0.03910 -0.04742 -0.00769 87 8D+2 -0.02474 0.01624 0.04960 -0.03233 0.01487 88 8D-2 0.00625 0.03943 0.01368 -0.06659 -0.04445 89 5 Cu 1S -0.00199 -0.00099 0.00185 -0.00012 0.00105 90 2S 0.00722 -0.00978 -0.04974 0.00246 0.00629 91 3S -0.09492 -0.05131 0.09109 -0.01802 0.10721 92 4PX -0.00111 -0.00194 -0.00336 0.00859 -0.00193 93 4PY -0.00085 0.00594 -0.00146 0.00537 -0.00346 94 4PZ -0.00028 0.00029 0.00102 -0.00335 -0.00315 95 5PX 0.00191 0.00576 -0.02050 -0.04720 0.00628 96 5PY 0.00337 -0.01343 -0.01042 -0.01900 0.01658 97 5PZ 0.01691 0.00212 -0.01035 0.01550 0.00292 98 6PX -0.02333 -0.01132 -0.00339 -0.04936 -0.00312 99 6PY 0.00487 -0.01101 0.00507 -0.00204 0.01544 100 6PZ 0.02789 0.00685 -0.01498 0.01621 -0.00497 101 7D 0 0.07232 0.03365 0.04107 0.08677 0.06808 102 7D+1 -0.17880 0.04696 -0.18313 -0.14472 0.13483 103 7D-1 0.05141 -0.07990 -0.08929 -0.25060 0.14679 104 7D+2 -0.08110 0.09337 0.12541 0.00096 0.07552 105 7D-2 0.03614 0.09992 -0.09482 -0.06010 -0.02756 106 8D 0 0.02278 0.01107 0.01255 0.02734 0.02181 107 8D+1 -0.05694 0.01472 -0.05602 -0.04657 0.04224 108 8D-1 0.01604 -0.02751 -0.02808 -0.07978 0.04691 109 8D+2 -0.02604 0.02999 0.03906 0.00154 0.02070 110 8D-2 0.01182 0.03254 -0.03093 -0.01867 -0.00814 111 6 Cu 1S -0.00004 0.00105 -0.00074 0.00000 -0.00021 112 2S 0.00081 -0.02310 0.00018 0.00022 -0.04150 113 3S -0.00201 0.06553 0.02747 -0.00049 0.01799 114 4PX -0.00733 0.00059 -0.00952 0.00076 -0.00138 115 4PY -0.00049 0.00540 0.00991 -0.00006 0.00550 116 4PZ -0.01105 -0.00109 0.00599 0.00108 0.00063 117 5PX 0.03284 -0.01712 0.03216 -0.00373 0.01349 118 5PY 0.00237 -0.02911 -0.04001 0.00020 -0.04412 119 5PZ 0.04859 0.01429 -0.02020 -0.00566 -0.00686 120 6PX 0.02273 -0.01176 0.03581 -0.00268 0.01690 121 6PY 0.00170 -0.01829 -0.02600 0.00014 -0.00951 122 6PZ 0.03386 0.00987 -0.02265 -0.00376 -0.01040 123 7D 0 -0.01354 0.29505 0.09027 -0.04391 0.04034 124 7D+1 -0.01266 0.24534 0.05882 0.01465 -0.01554 125 7D-1 0.09778 0.05552 -0.01070 0.09536 0.05606 126 7D+2 -0.01528 0.29468 0.10146 0.01468 0.09103 127 7D-2 0.06654 -0.03051 0.03015 0.06335 -0.07574 128 8D 0 -0.00490 0.09269 0.02898 -0.01691 0.01241 129 8D+1 -0.00371 0.07705 0.01766 0.00620 -0.00497 130 8D-1 0.03185 0.01798 -0.00337 0.02998 0.01697 131 8D+2 -0.00451 0.09276 0.03371 0.00639 0.02816 132 8D-2 0.02171 -0.01034 0.00959 0.02004 -0.02281 133 7 Cu 1S 0.00004 -0.00091 0.00150 0.00000 0.00005 134 2S -0.00175 0.02938 -0.10548 0.00024 -0.01438 135 3S -0.00148 0.01261 -0.15170 0.00088 -0.01544 136 4PX -0.00212 -0.00231 0.01281 -0.00178 -0.00413 137 4PY 0.00014 -0.00500 0.01135 -0.00013 0.00400 138 4PZ -0.00361 0.00145 -0.00866 -0.00266 0.00255 139 5PX 0.01046 -0.00417 -0.04806 0.00132 0.02131 140 5PY -0.00098 0.03085 -0.05932 0.00024 -0.02715 141 5PZ 0.01641 0.00270 0.03284 0.00154 -0.01301 142 6PX -0.00095 0.00299 -0.02640 -0.01102 0.00687 143 6PY -0.00100 0.02214 -0.01463 -0.00045 -0.01874 144 6PZ -0.00090 -0.00284 0.01736 -0.01716 -0.00389 145 7D 0 0.21009 0.05269 -0.07813 -0.07995 0.16383 146 7D+1 -0.11480 -0.03486 -0.23802 0.04236 0.34353 147 7D-1 0.08472 0.12059 -0.33023 0.01145 -0.01427 148 7D+2 -0.13397 0.11449 0.04588 0.04544 -0.02255 149 7D-2 0.05930 -0.17247 0.49713 0.00880 0.04617 150 8D 0 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8D 0 0.10919 0.07841 0.01504 0.04328 0.07519 173 8D+1 -0.05412 0.01479 -0.00765 0.09702 -0.04261 174 8D-1 -0.03838 -0.04920 -0.02407 -0.09616 0.06686 175 8D+2 -0.06003 0.11574 -0.00749 -0.02268 -0.04887 176 8D-2 -0.03032 0.09058 -0.01721 0.15312 0.04135 177 9 C 1S 0.00000 -0.00158 0.00006 -0.00757 -0.00021 178 2S 0.00001 0.00392 -0.00012 0.01591 0.00045 179 3S 0.00001 0.00792 -0.00039 0.03981 0.00113 180 4PX 0.00435 0.00589 -0.00552 -0.01312 0.00046 181 4PY 0.00024 0.00797 -0.00047 0.01705 0.00058 182 4PZ 0.00676 -0.00407 -0.00866 0.00779 0.00121 183 5PX 0.00055 0.00130 -0.00191 -0.00502 -0.00039 184 5PY -0.00004 0.00003 -0.00020 0.00630 -0.00001 185 5PZ 0.00081 -0.00082 -0.00301 0.00303 -0.00054 186 10 O 1S 0.00000 0.00012 -0.00001 0.00152 0.00005 187 2S -0.00001 -0.00027 0.00004 -0.00478 -0.00013 188 3S -0.00006 -0.00086 0.00004 -0.00502 -0.00027 189 4PX -0.00559 -0.00815 0.00724 0.01286 -0.00044 190 4PY -0.00033 -0.00577 0.00053 -0.01067 -0.00043 191 4PZ -0.00868 0.00546 0.01131 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-0.13614 0.00689 -0.02567 0.00810 -0.02737 17 7D-2 -0.15000 0.02247 0.02449 -0.01296 -0.02639 18 8D 0 -0.01545 -0.00505 0.01172 -0.00398 0.00289 19 8D+1 0.02137 0.00211 -0.00665 0.00203 0.01652 20 8D-1 0.02850 0.01145 0.01213 -0.00590 0.00487 21 8D+2 -0.04223 0.00196 -0.00724 0.00276 -0.00867 22 8D-2 -0.04655 0.00737 0.00777 -0.00359 -0.00764 23 2 Cu 1S 0.00008 0.00025 0.00005 -0.00009 0.00022 24 2S 0.03119 -0.01637 -0.00368 0.00023 -0.01253 25 3S 0.00612 -0.00587 0.01600 -0.00267 -0.00393 26 4PX 0.00470 -0.00582 0.00155 0.00135 -0.00215 27 4PY -0.00532 0.00753 0.00392 0.00730 -0.00380 28 4PZ -0.00466 0.00833 -0.00614 -0.00248 0.00607 29 5PX -0.01125 0.01104 -0.00504 -0.00301 0.00815 30 5PY 0.02012 -0.03261 -0.01829 -0.02449 0.01727 31 5PZ 0.02378 -0.04335 0.03406 0.01050 -0.02103 32 6PX -0.00264 0.00738 -0.01123 -0.00113 -0.00467 33 6PY 0.00067 -0.00441 0.00298 -0.01248 0.00826 34 6PZ 0.00589 -0.01107 0.01520 0.00568 -0.00712 35 7D 0 -0.11189 -0.28202 -0.13408 -0.05237 0.01263 36 7D+1 0.13259 -0.27230 0.26226 0.08164 -0.11291 37 7D-1 0.00184 -0.10655 -0.19012 0.08597 0.10803 38 7D+2 -0.12793 0.02470 -0.17794 -0.08307 0.05074 39 7D-2 0.15092 -0.22716 -0.07593 -0.14116 0.09739 40 8D 0 -0.03621 -0.09000 -0.04264 -0.01672 0.00493 41 8D+1 0.04372 -0.08906 0.08626 0.02651 -0.03647 42 8D-1 0.00109 -0.03368 -0.06082 0.02723 0.03500 43 8D+2 -0.04157 0.00943 -0.05888 -0.02663 0.01652 44 8D-2 0.04991 -0.07538 -0.02546 -0.04571 0.03205 45 3 Cu 1S 0.00009 -0.00025 -0.00005 0.00008 0.00023 46 2S 0.03126 0.01667 0.00313 0.00045 -0.01272 47 3S 0.00635 0.00583 -0.01628 0.00281 -0.00354 48 4PX 0.00624 0.01016 -0.00625 -0.00228 -0.00641 49 4PY -0.00525 -0.00735 -0.00410 -0.00722 -0.00422 50 4PZ -0.00217 -0.00165 -0.00084 0.00058 -0.00028 51 5PX -0.02638 -0.04485 0.03313 0.00897 0.02234 52 5PY 0.01938 0.03109 0.01962 0.02415 0.01864 53 5PZ 0.00002 -0.00886 0.00825 0.00032 0.00037 54 6PX -0.00589 -0.01320 0.01871 0.00507 0.00469 55 6PY 0.00062 0.00421 -0.00246 0.01246 0.00924 56 6PZ 0.00007 0.00219 -0.00390 0.00034 0.00693 57 7D 0 0.03091 0.10451 -0.06250 0.00352 -0.02879 58 7D+1 0.06270 0.38006 -0.14726 -0.05172 -0.08306 59 7D-1 -0.14588 -0.22978 -0.14214 -0.08570 -0.13577 60 7D+2 -0.20126 0.09874 0.31648 0.10778 0.09122 61 7D-2 0.04722 0.01726 -0.13274 0.14326 -0.05062 62 8D 0 0.01051 0.03382 -0.01995 0.00098 -0.00939 63 8D+1 0.02092 0.12334 -0.04959 -0.01684 -0.02632 64 8D-1 -0.04835 -0.07584 -0.04652 -0.02801 -0.04440 65 8D+2 -0.06545 0.02983 0.10312 0.03462 0.03017 66 8D-2 0.01530 0.00698 -0.04200 0.04581 -0.01617 67 4 Cu 1S -0.00133 -0.00074 0.00105 0.00068 0.00066 68 2S 0.00328 -0.00306 0.02418 0.00808 0.01027 69 3S -0.09212 -0.04589 0.08868 0.02232 0.03524 70 4PX -0.00218 0.00011 -0.00116 0.00104 0.00606 71 4PY -0.00032 -0.00031 0.00564 -0.00834 0.00258 72 4PZ 0.00156 -0.00275 0.00691 0.00188 -0.00424 73 5PX -0.00538 0.00013 0.01044 -0.00400 -0.02170 74 5PY 0.01160 0.00255 -0.02550 0.04129 0.00509 75 5PZ -0.00763 0.00831 -0.02647 -0.00277 0.01262 76 6PX -0.00948 0.00559 0.01767 -0.00172 0.00654 77 6PY 0.01487 0.00599 -0.00268 -0.00004 0.00060 78 6PZ -0.01023 -0.00912 -0.01421 -0.00002 -0.00696 79 7D 0 0.25665 -0.08322 -0.10278 0.01800 -0.11797 80 7D+1 -0.16423 -0.21399 0.32417 0.04141 0.06710 81 7D-1 -0.01618 0.00544 0.08648 -0.32013 -0.09377 82 7D+2 0.04757 0.06743 -0.09663 0.05682 0.07251 83 7D-2 0.11613 -0.06195 0.01047 0.18276 0.23915 84 8D 0 0.08133 -0.02666 -0.03233 0.00604 -0.03746 85 8D+1 -0.05311 -0.06955 0.10477 0.01314 0.02128 86 8D-1 -0.00617 0.00151 0.02729 -0.10205 -0.02919 87 8D+2 0.01357 0.02237 -0.03099 0.01759 0.02311 88 8D-2 0.03742 -0.02045 0.00286 0.05858 0.07688 89 5 Cu 1S -0.00137 0.00074 -0.00103 -0.00071 0.00064 90 2S 0.00261 0.00301 -0.02404 -0.00846 0.00998 91 3S -0.09445 0.04568 -0.08743 -0.02396 0.03473 92 4PX -0.00223 -0.00256 0.00701 0.00077 0.00623 93 4PY -0.00041 0.00020 -0.00532 0.00830 0.00302 94 4PZ 0.00148 -0.00103 0.00195 0.00149 -0.00386 95 5PX 0.00441 0.00770 -0.02922 0.00125 -0.02024 96 5PY 0.01246 -0.00212 0.02446 -0.04154 0.00299 97 5PZ 0.00711 0.00350 -0.00230 -0.00337 0.01417 98 6PX 0.00468 -0.00990 -0.02006 0.00027 0.00895 99 6PY 0.01538 -0.00618 0.00229 -0.00017 0.00056 100 6PZ 0.01214 0.00156 0.01011 -0.00142 -0.00336 101 7D 0 -0.13524 0.07191 -0.16500 -0.07196 0.13694 102 7D+1 0.02988 0.22159 -0.19266 0.00082 -0.06090 103 7D-1 -0.09535 -0.04630 0.03655 0.03725 -0.17338 104 7D+2 0.27291 -0.05694 0.24054 -0.00584 -0.07319 105 7D-2 0.08399 0.03844 0.08082 -0.37543 0.15940 106 8D 0 -0.04464 0.02316 -0.05321 -0.02246 0.04365 107 8D+1 0.00924 0.07198 -0.06271 -0.00010 -0.01937 108 8D-1 -0.03053 -0.01548 0.01103 0.01222 -0.05612 109 8D+2 0.08596 -0.01904 0.07705 -0.00179 -0.02312 110 8D-2 0.02778 0.01236 0.02564 -0.11977 0.05043 111 6 Cu 1S 0.00016 -0.00001 -0.00001 0.00004 -0.00174 112 2S 0.02228 -0.00003 -0.00030 0.00097 -0.04658 113 3S -0.00016 -0.00053 -0.00058 0.00263 -0.11912 114 4PX -0.00569 -0.00163 -0.00185 0.00361 -0.00080 115 4PY 0.00177 -0.00005 -0.00007 0.00004 0.00787 116 4PZ 0.00360 -0.00246 -0.00293 0.00558 0.00043 117 5PX 0.02125 0.00921 0.01203 -0.00765 0.00684 118 5PY -0.00308 0.00044 0.00054 0.00017 -0.02985 119 5PZ -0.01351 0.01402 0.01876 -0.01170 -0.00383 120 6PX 0.01212 0.00270 0.00247 0.00424 0.00115 121 6PY -0.01341 0.00017 0.00026 0.00013 0.00321 122 6PZ -0.00726 0.00420 0.00407 0.00673 -0.00064 123 7D 0 -0.07818 0.13840 0.23958 0.16689 -0.05120 124 7D+1 -0.07721 -0.08320 -0.13080 -0.07882 -0.20537 125 7D-1 -0.03528 0.21872 0.14875 -0.04246 0.22323 126 7D+2 -0.07157 -0.09416 -0.14598 -0.09497 0.11495 127 7D-2 0.04256 0.13455 0.08391 -0.02366 -0.35333 128 8D 0 -0.02419 0.04375 0.07582 0.05325 -0.01603 129 8D+1 -0.02419 -0.02634 -0.04140 -0.02518 -0.06581 130 8D-1 -0.01142 0.07007 0.04727 -0.01288 0.07264 131 8D+2 -0.02197 -0.02981 -0.04621 -0.03038 0.03762 132 8D-2 0.01395 0.04313 0.02666 -0.00705 -0.11482 133 7 Cu 1S 0.00167 0.00001 -0.00001 0.00001 -0.00065 134 2S 0.01556 0.00009 -0.00001 -0.00065 0.03631 135 3S 0.04604 0.00041 -0.00015 0.00015 0.00196 136 4PX 0.00282 0.00075 -0.00229 0.00550 -0.00034 137 4PY -0.01226 -0.00001 -0.00002 0.00029 -0.00231 138 4PZ -0.00158 0.00112 -0.00350 0.00848 0.00058 139 5PX -0.01220 -0.00553 0.01219 -0.02249 -0.00225 140 5PY 0.04640 -0.00007 0.00034 -0.00109 0.00436 141 5PZ 0.00719 -0.00846 0.01863 -0.03477 0.00017 142 6PX 0.00146 -0.00587 -0.00210 0.00033 -0.01351 143 6PY 0.01623 -0.00018 -0.00018 0.00004 0.00081 144 6PZ -0.00137 -0.00888 -0.00306 -0.00018 0.00875 145 7D 0 0.05894 0.01358 0.00319 -0.13118 -0.08171 146 7D+1 -0.14596 -0.01039 0.00929 0.05932 -0.12604 147 7D-1 0.15564 0.04656 -0.22077 0.23007 0.02364 148 7D+2 0.24375 -0.01002 0.01041 0.06220 -0.01926 149 7D-2 -0.23406 0.02848 -0.14068 0.15458 -0.03621 150 8D 0 0.01982 0.00442 0.00223 -0.04422 -0.02605 151 8D+1 -0.04807 -0.00333 0.00241 0.02001 -0.04070 152 8D-1 0.05190 0.01411 -0.07163 0.07627 0.00729 153 8D+2 0.08105 -0.00318 0.00267 0.02101 -0.00557 154 8D-2 -0.07796 0.00859 -0.04567 0.05124 -0.01101 155 8 Cu 1S 0.00121 0.00001 -0.00001 0.00001 -0.00006 156 2S -0.00329 -0.00003 0.00013 -0.00034 0.00698 157 3S 0.03556 0.00027 0.00022 -0.00075 0.02298 158 4PX 0.00185 -0.00133 -0.00141 -0.00564 -0.00841 159 4PY 0.00239 -0.00008 -0.00009 -0.00019 -0.00746 160 4PZ -0.00137 -0.00206 -0.00205 -0.00913 0.00542 161 5PX -0.00179 0.00144 0.00447 0.02913 0.03749 162 5PY -0.01041 0.00010 0.00029 0.00079 0.04222 163 5PZ 0.00202 0.00217 0.00640 0.04674 -0.02426 164 6PX 0.00867 0.00027 -0.00092 0.00592 0.01152 165 6PY -0.01024 -0.00006 -0.00002 0.00022 0.00805 166 6PZ -0.00506 0.00047 -0.00145 0.00972 -0.00738 167 7D 0 0.25185 0.26401 0.08962 0.11376 0.01112 168 7D+1 0.20661 -0.12800 -0.04366 -0.09036 0.39615 169 7D-1 0.09162 -0.12849 -0.05752 0.41780 0.07729 170 7D+2 0.25462 -0.14282 -0.05142 -0.08820 -0.33469 171 7D-2 -0.09388 -0.09522 -0.03922 0.26797 -0.10161 172 8D 0 0.08200 0.08596 0.02898 0.03820 0.00341 173 8D+1 0.06675 -0.04175 -0.01406 -0.03012 0.13055 174 8D-1 0.02973 -0.04049 -0.01949 0.13735 0.02518 175 8D+2 0.08334 -0.04659 -0.01659 -0.02944 -0.11082 176 8D-2 -0.03043 -0.03013 -0.01325 0.08804 -0.03309 177 9 C 1S 0.01420 0.00006 -0.00009 0.00000 0.00130 178 2S -0.03052 -0.00012 0.00018 0.00003 -0.00385 179 3S -0.07306 -0.00036 0.00049 -0.00005 -0.00210 180 4PX 0.01560 -0.00267 -0.00414 0.00462 -0.00250 181 4PY -0.03651 -0.00030 -0.00001 0.00031 -0.00564 182 4PZ -0.00860 -0.00425 -0.00617 0.00696 0.00215 183 5PX -0.00009 -0.00097 -0.00283 0.00261 -0.00487 184 5PY 0.00632 -0.00005 -0.00016 0.00006 0.00473 185 5PZ -0.00009 -0.00148 -0.00429 0.00380 0.00320 186 10 O 1S -0.00341 -0.00001 0.00002 0.00000 -0.00041 187 2S 0.00846 0.00004 -0.00005 -0.00001 0.00074 188 3S 0.02142 0.00009 -0.00012 -0.00006 0.00400 189 4PX -0.01387 0.00288 0.00428 -0.00633 0.00446 190 4PY 0.02666 0.00028 0.00009 -0.00043 0.00570 191 4PZ 0.00778 0.00458 0.00640 -0.00951 -0.00351 192 5PX -0.00632 0.00176 0.00281 -0.00396 0.00344 193 5PY 0.00917 0.00015 0.00011 -0.00026 0.00252 194 5PZ 0.00361 0.00277 0.00422 -0.00592 -0.00260 81 82 83 84 85 O O O V V EIGENVALUES -- -0.21518 -0.19403 -0.18290 -0.09827 -0.08687 1 1 Cu 1S 0.00049 0.00008 -0.00001 0.00110 0.00006 2 2S 0.00731 -0.17029 0.00030 0.04437 0.00146 3 3S -0.01806 0.01672 0.00018 0.05380 -0.00098 4 4PX 0.03684 -0.02099 0.02856 -0.04557 -0.03143 5 4PY 0.01891 0.03389 0.00128 -0.03258 -0.00132 6 4PZ -0.02457 0.01265 0.04378 0.03047 -0.04854 7 5PX -0.11247 0.05977 -0.08481 0.20110 0.12704 8 5PY -0.05711 -0.07920 -0.00389 0.12675 0.00549 9 5PZ 0.07499 -0.03660 -0.13004 -0.13405 0.19668 10 6PX 0.06038 0.00821 0.02324 -0.21903 -0.05264 11 6PY 0.00873 -0.02052 0.00130 -0.04277 -0.00209 12 6PZ -0.03959 -0.00451 0.03609 0.14376 -0.08352 13 7D 0 0.01784 0.06673 -0.02775 -0.04309 0.05648 14 7D+1 0.04450 -0.00536 0.01124 0.03516 -0.03656 15 7D-1 -0.04638 -0.04331 0.05785 -0.05876 0.15219 16 7D+2 -0.01378 0.11560 0.01172 -0.11245 -0.04171 17 7D-2 0.07355 0.07765 0.03829 0.08291 0.09581 18 8D 0 0.00429 0.02175 -0.00576 -0.00994 0.01025 19 8D+1 0.01570 -0.00062 0.00182 0.00790 -0.00684 20 8D-1 -0.01702 -0.01429 0.02198 -0.01254 0.03161 21 8D+2 -0.00842 0.03655 0.00174 -0.02560 -0.00780 22 8D-2 0.02662 0.02566 0.01439 0.01757 0.01995 23 2 Cu 1S 0.00205 0.00101 -0.00239 -0.00179 -0.00215 24 2S -0.21509 -0.08671 -0.24914 0.01836 -0.02282 25 3S 0.01469 -0.00886 -0.12612 -0.05098 -0.06327 26 4PX -0.00414 -0.00624 -0.00633 0.00147 -0.00004 27 4PY 0.00471 -0.01920 -0.00048 0.04432 0.02760 28 4PZ -0.01897 -0.00334 0.02766 0.00320 0.00516 29 5PX -0.03012 0.00131 -0.00645 0.01796 0.00993 30 5PY -0.01812 0.06156 0.00083 -0.12754 -0.08610 31 5PZ 0.04977 0.00632 -0.08265 -0.00279 -0.02356 32 6PX -0.02627 -0.00900 -0.01941 0.01974 0.00278 33 6PY 0.02940 0.01056 0.01992 -0.13817 -0.10039 34 6PZ 0.01215 0.00383 -0.00657 -0.04460 -0.00172 35 7D 0 0.06533 0.02607 -0.03934 -0.00041 0.01868 36 7D+1 0.11028 0.00683 -0.12899 -0.00737 -0.01026 37 7D-1 -0.00038 -0.01779 0.00151 -0.06966 0.03196 38 7D+2 -0.07614 0.04423 -0.01782 -0.01677 0.00934 39 7D-2 -0.02253 0.12933 0.00553 -0.05916 -0.03255 40 8D 0 0.02290 0.00872 -0.00904 0.00075 0.00542 41 8D+1 0.03905 0.00299 -0.04082 -0.00267 -0.00259 42 8D-1 -0.00027 -0.00432 0.00071 -0.02204 0.01019 43 8D+2 -0.02704 0.01387 -0.00701 -0.00362 0.00338 44 8D-2 -0.00661 0.04338 0.00213 -0.02128 -0.01025 45 3 Cu 1S 0.00205 0.00102 0.00238 -0.00179 0.00217 46 2S -0.21516 -0.08574 0.24962 0.01834 0.02259 47 3S 0.01439 -0.00843 0.12637 -0.05081 0.06468 48 4PX 0.01546 0.00119 0.02778 -0.00363 0.00555 49 4PY 0.00568 -0.01883 0.00165 0.04388 -0.02726 50 4PZ 0.01127 0.00795 0.00532 -0.00465 0.00326 51 5PX -0.05704 -0.00734 -0.07272 0.01357 -0.02817 52 5PY -0.01949 0.06112 -0.00503 -0.12727 0.08468 53 5PZ 0.00804 -0.00667 -0.03921 -0.00943 -0.00377 54 6PX -0.02262 -0.00753 0.00247 0.05312 -0.00640 55 6PY 0.02961 0.01047 -0.02106 -0.13681 0.10183 56 6PZ 0.01771 0.00605 -0.01944 0.00648 -0.00266 57 7D 0 -0.00236 0.03888 0.08474 -0.02317 0.00601 58 7D+1 0.14362 0.00537 0.10478 -0.00328 -0.00307 59 7D-1 0.02315 -0.10613 0.01560 0.08013 -0.01728 60 7D+2 -0.03839 0.04290 -0.00992 -0.01351 -0.02414 61 7D-2 -0.00455 0.07167 0.00305 0.03918 0.04075 62 8D 0 -0.00076 0.01285 0.02865 -0.00675 0.00104 63 8D+1 0.05077 0.00268 0.03045 -0.00135 -0.00094 64 8D-1 0.00699 -0.03628 0.00537 0.02781 -0.00548 65 8D+2 -0.01382 0.01365 -0.00480 -0.00257 -0.00733 66 8D-2 -0.00095 0.02252 0.00080 0.01145 0.01298 67 4 Cu 1S -0.00088 0.00123 0.00160 0.00065 0.00352 68 2S 0.08806 -0.00088 0.23548 0.05286 0.09733 69 3S -0.03005 0.06997 -0.03761 -0.00424 0.06255 70 4PX 0.02776 0.00742 -0.00470 0.00941 0.00818 71 4PY 0.00938 -0.05453 0.00552 -0.00039 -0.02490 72 4PZ -0.03442 -0.00353 0.02873 -0.01145 0.00912 73 5PX -0.07791 -0.00937 -0.00584 -0.04243 -0.03426 74 5PY -0.02197 0.12329 -0.01182 0.00744 0.05548 75 5PZ 0.08396 0.01833 -0.08478 0.03054 -0.04144 76 6PX -0.04487 0.00088 -0.06296 0.05373 -0.10237 77 6PY -0.02382 0.01339 -0.02466 0.09381 0.07148 78 6PZ 0.03103 0.01909 -0.02789 -0.09410 0.04754 79 7D 0 -0.10425 0.01067 0.03333 -0.02807 -0.00315 80 7D+1 -0.05508 -0.00861 0.12733 0.00705 0.01497 81 7D-1 0.08157 -0.17768 -0.00687 -0.05758 0.02736 82 7D+2 0.17710 0.05725 0.01597 -0.02283 -0.00878 83 7D-2 -0.00210 -0.09766 0.02115 0.07037 -0.02310 84 8D 0 -0.03603 0.00294 0.01050 -0.00806 -0.00137 85 8D+1 -0.01923 -0.00343 0.04140 0.00207 0.00367 86 8D-1 0.02674 -0.05873 -0.00325 -0.01712 0.01031 87 8D+2 0.05898 0.01772 0.00588 -0.00779 -0.00269 88 8D-2 0.00002 -0.03462 0.00692 0.02167 -0.00551 89 5 Cu 1S -0.00088 0.00122 -0.00159 0.00064 -0.00357 90 2S 0.08807 -0.00150 -0.23555 0.05245 -0.09894 91 3S -0.03018 0.06984 0.03646 -0.00421 -0.06379 92 4PX 0.04236 0.00797 0.02825 0.01434 0.00411 93 4PY 0.01012 -0.05439 -0.00408 0.00005 0.02551 94 4PZ -0.01178 -0.00271 0.00756 -0.00389 0.01008 95 5PX -0.10763 -0.02450 -0.07536 -0.04553 -0.02173 96 5PY -0.02347 0.12244 0.00714 0.00679 -0.05837 97 5PZ 0.03814 -0.00487 -0.04016 0.02582 -0.04610 98 6PX -0.04585 -0.01736 -0.00054 0.10495 0.08526 99 6PY -0.02385 0.01258 0.02150 0.09553 -0.07338 100 6PZ 0.02948 -0.00933 -0.06967 -0.01568 -0.07093 101 7D 0 0.12121 0.01940 -0.08590 -0.00145 -0.00310 102 7D+1 -0.16564 -0.03137 -0.10030 -0.00752 -0.01254 103 7D-1 -0.02422 0.16483 0.00652 -0.04300 -0.01035 104 7D+2 0.05389 0.02897 0.01424 -0.03890 0.01224 105 7D-2 -0.08020 0.12332 -0.01914 0.07867 0.03466 106 8D 0 0.04018 0.00514 -0.02851 -0.00117 -0.00067 107 8D+1 -0.05662 -0.01070 -0.03209 -0.00170 -0.00310 108 8D-1 -0.00865 0.05648 0.00173 -0.01351 -0.00095 109 8D+2 0.01732 0.00863 0.00452 -0.01192 0.00353 110 8D-2 -0.02613 0.03971 -0.00717 0.02370 0.01176 111 6 Cu 1S 0.00100 -0.00040 0.00000 -0.00580 0.00001 112 2S -0.12146 0.20778 -0.00059 -0.24286 0.00035 113 3S 0.04215 -0.04049 0.00010 -0.04457 -0.00060 114 4PX 0.02845 0.02860 0.02398 0.02435 0.02011 115 4PY -0.01644 -0.02295 0.00126 0.01121 0.00088 116 4PZ -0.01794 -0.01769 0.03705 -0.01606 0.03091 117 5PX -0.08156 -0.06372 -0.06271 -0.10870 -0.06002 118 5PY 0.02716 0.08082 -0.00333 -0.05814 -0.00242 119 5PZ 0.05207 0.03843 -0.09676 0.07210 -0.09240 120 6PX -0.04239 0.01879 -0.01651 0.04848 0.01839 121 6PY -0.00406 0.02769 -0.00100 -0.09762 0.00104 122 6PZ 0.02768 -0.01321 -0.02570 -0.02868 0.02918 123 7D 0 0.01221 -0.03115 0.01516 0.01790 0.01973 124 7D+1 0.11128 0.06573 -0.00055 0.02568 -0.00906 125 7D-1 0.07089 -0.01146 -0.14394 0.00392 -0.01950 126 7D+2 -0.07055 -0.11400 0.00095 0.00822 -0.01002 127 7D-2 -0.10749 0.01065 -0.09390 -0.00336 -0.01322 128 8D 0 0.00350 -0.01156 0.00624 0.00708 0.00618 129 8D+1 0.03882 0.02056 -0.00080 0.00970 -0.00287 130 8D-1 0.02394 -0.00467 -0.04782 0.00181 -0.00552 131 8D+2 -0.02601 -0.03891 -0.00038 0.00367 -0.00318 132 8D-2 -0.03643 0.00464 -0.03126 -0.00169 -0.00376 133 7 Cu 1S -0.00017 -0.00041 0.00000 -0.00104 -0.00002 134 2S 0.27141 -0.20543 0.00055 -0.08000 -0.00038 135 3S 0.04088 -0.11272 0.00029 -0.01164 -0.00036 136 4PX -0.00407 0.01634 0.01407 0.00759 -0.00276 137 4PY -0.00928 -0.01013 0.00073 -0.03386 0.00009 138 4PZ 0.00296 -0.01023 0.02175 -0.00385 -0.00394 139 5PX -0.02075 -0.02654 -0.04464 0.00753 0.00083 140 5PY 0.00443 0.03374 -0.00233 0.11007 -0.00079 141 5PZ 0.01333 0.01597 -0.06872 -0.00850 -0.00008 142 6PX 0.00483 -0.00123 0.00546 -0.05677 0.04301 143 6PY -0.04100 0.01240 0.00030 0.17742 0.00126 144 6PZ -0.00178 0.00038 0.00837 0.03121 0.06481 145 7D 0 0.01475 0.04341 -0.08911 -0.00351 0.02663 146 7D+1 -0.03531 -0.03974 0.04347 -0.03198 -0.01466 147 7D-1 -0.02487 0.00724 0.04494 0.02259 0.02716 148 7D+2 0.05422 0.11122 0.04807 0.02464 -0.01727 149 7D-2 0.04142 -0.00275 0.03275 -0.03465 0.01697 150 8D 0 0.00474 0.01331 -0.02934 -0.00032 0.00783 151 8D+1 -0.01500 -0.01228 0.01429 -0.00932 -0.00427 152 8D-1 -0.01016 0.00518 0.01550 0.00911 0.00716 153 8D+2 0.02041 0.03455 0.01579 0.00867 -0.00505 154 8D-2 0.01666 -0.00536 0.01124 -0.01385 0.00445 155 8 Cu 1S -0.00039 0.00062 0.00000 0.00343 0.00005 156 2S 0.13318 0.33171 -0.00039 0.13125 0.00100 157 3S -0.01347 0.08669 0.00005 0.05147 0.00092 158 4PX 0.00776 -0.01617 0.01164 0.02116 0.01757 159 4PY 0.01415 -0.00273 0.00063 0.01024 0.00075 160 4PZ -0.00553 0.01060 0.01790 -0.01398 0.02722 161 5PX -0.03666 0.01679 -0.03785 -0.10558 -0.06222 162 5PY -0.02226 0.04149 -0.00208 -0.00874 -0.00268 163 5PZ 0.02456 -0.01246 -0.05823 0.06849 -0.09628 164 6PX -0.01082 -0.00715 0.00395 -0.01252 0.01037 165 6PY 0.00020 0.02806 0.00016 0.04642 0.00086 166 6PZ 0.00698 0.00370 0.00588 0.00694 0.01573 167 7D 0 0.03992 -0.03475 -0.06588 0.00168 -0.03059 168 7D+1 -0.07308 0.03511 0.03753 -0.03754 0.01801 169 7D-1 0.04623 0.00601 -0.06777 -0.00391 -0.03884 170 7D+2 0.13885 -0.09030 0.04274 0.03636 0.02009 171 7D-2 -0.06298 -0.01643 -0.04099 0.00666 -0.02382 172 8D 0 0.01236 -0.01166 -0.02123 0.00116 -0.00904 173 8D+1 -0.02773 0.00932 0.01213 -0.01260 0.00528 174 8D-1 0.01585 0.00500 -0.02243 -0.00004 -0.01088 175 8D+2 0.04774 -0.02780 0.01383 0.01335 0.00588 176 8D-2 -0.02178 -0.00999 -0.01357 0.00039 -0.00667 177 9 C 1S -0.00475 -0.03086 0.00008 0.00735 0.00016 178 2S 0.01023 0.07466 -0.00018 -0.01674 -0.00039 179 3S 0.02421 0.11957 -0.00033 -0.03570 -0.00098 180 4PX -0.05665 -0.01341 -0.05825 0.31892 0.29345 181 4PY -0.01322 0.08402 -0.00344 0.13155 0.01542 182 4PZ 0.03715 0.00501 -0.08993 -0.20980 0.45584 183 5PX -0.02368 -0.00238 -0.02912 0.17197 0.16882 184 5PY -0.00605 0.02422 -0.00165 0.06413 0.00916 185 5PZ 0.01554 0.00037 -0.04492 -0.11288 0.26248 186 10 O 1S 0.00098 0.00597 -0.00003 -0.00150 -0.00004 187 2S -0.00322 -0.02039 0.00009 0.00563 0.00009 188 3S -0.00296 -0.01324 0.00011 0.00137 0.00032 189 4PX 0.06482 0.00366 0.05769 -0.24297 -0.21252 190 4PY 0.02055 -0.05553 0.00343 -0.10218 -0.01123 191 4PZ -0.04270 0.00033 0.08907 0.15990 -0.33019 192 5PX 0.03941 -0.00270 0.03822 -0.16966 -0.15661 193 5PY 0.01493 -0.02093 0.00222 -0.07497 -0.00835 194 5PZ -0.02605 0.00290 0.05897 0.11178 -0.24338 86 87 88 89 90 V V V V V EIGENVALUES -- -0.08452 -0.06897 -0.06161 -0.04555 -0.04066 1 1 Cu 1S -0.00340 0.00001 0.00210 0.00816 0.00033 2 2S -0.15104 0.00028 0.06944 0.24949 0.02728 3 3S 0.01422 0.00098 0.13139 -0.00445 0.10858 4 4PX -0.01359 0.00545 0.00958 0.00802 0.00660 5 4PY 0.02403 0.00019 0.00047 -0.02876 0.00399 6 4PZ 0.00792 0.00830 -0.00611 -0.00403 -0.00433 7 5PX 0.03469 -0.02096 -0.06722 -0.04114 -0.01881 8 5PY -0.07076 -0.00042 0.04637 0.07181 0.04440 9 5PZ -0.01974 -0.03163 0.04149 0.02347 0.01053 10 6PX -0.03524 0.01199 0.03327 -0.13386 0.02113 11 6PY -0.05103 0.00076 0.04400 0.07216 -0.02339 12 6PZ 0.02487 0.01844 -0.02328 0.08434 -0.01283 13 7D 0 -0.00877 0.06355 -0.01861 -0.02048 -0.06183 14 7D+1 0.05845 -0.03129 -0.06011 0.03738 -0.03399 15 7D-1 0.00914 -0.02671 0.07054 0.03118 -0.01301 16 7D+2 -0.06612 -0.03497 0.02969 -0.06469 -0.07792 17 7D-2 -0.01606 -0.02035 -0.11126 -0.05203 0.00976 18 8D 0 -0.00085 0.01360 -0.00598 -0.00787 -0.01449 19 8D+1 0.01514 -0.00672 -0.01226 0.00533 -0.00925 20 8D-1 0.00146 -0.00536 0.01534 0.00968 -0.00181 21 8D+2 -0.01478 -0.00751 0.00239 -0.01714 -0.01697 22 8D-2 -0.00253 -0.00413 -0.02454 -0.01632 0.00040 23 2 Cu 1S 0.00661 0.00995 0.00724 -0.00403 0.00048 24 2S 0.09787 0.24979 0.11255 -0.03909 -0.02512 25 3S 0.12931 0.20617 0.17691 -0.02123 0.04429 26 4PX -0.04430 -0.03132 -0.02408 0.02335 -0.00880 27 4PY -0.00982 -0.00529 0.02578 0.02666 0.01092 28 4PZ 0.02946 -0.00593 -0.00705 0.03182 -0.06064 29 5PX 0.15885 0.18899 0.10568 -0.10908 0.03113 30 5PY 0.03066 0.00743 -0.09884 -0.08754 -0.03640 31 5PZ -0.10609 0.01115 0.01960 -0.12412 0.22116 32 6PX 0.08923 0.10369 0.07462 -0.09268 0.04684 33 6PY 0.00115 0.00620 0.00931 -0.09846 -0.07111 34 6PZ -0.04737 0.05289 0.03163 -0.04836 0.17256 35 7D 0 -0.04655 0.04051 -0.03563 0.02927 0.00126 36 7D+1 -0.02031 -0.00862 0.01036 -0.02400 0.02894 37 7D-1 0.01736 -0.00289 -0.02169 -0.00768 -0.01209 38 7D+2 0.05564 0.00540 -0.01519 0.00640 0.01395 39 7D-2 0.00959 0.00549 -0.03073 -0.04127 -0.01522 40 8D 0 -0.01384 0.00740 -0.00813 0.00582 0.00083 41 8D+1 -0.00668 -0.00230 0.00353 -0.00844 0.01059 42 8D-1 0.00589 -0.00134 -0.00701 -0.00313 -0.00343 43 8D+2 0.01822 0.00189 -0.00344 -0.00102 0.00305 44 8D-2 0.00303 0.00175 -0.00893 -0.01357 -0.00573 45 3 Cu 1S 0.00662 -0.00994 0.00726 -0.00403 0.00048 46 2S 0.09793 -0.24940 0.11326 -0.03875 -0.02518 47 3S 0.12924 -0.20606 0.17637 -0.02191 0.04495 48 4PX -0.04463 0.00706 -0.00421 -0.02038 0.05149 49 4PY -0.00992 0.00417 0.02688 0.02476 0.01403 50 4PZ 0.02896 -0.03128 0.02375 -0.03538 0.03204 51 5PX 0.16051 -0.06614 0.02861 0.07185 -0.18827 52 5PY 0.03097 -0.00159 -0.10317 -0.07966 -0.04770 53 5PZ -0.10334 0.17749 -0.10071 0.15340 -0.11595 54 6PX 0.07984 0.00656 0.00126 0.00927 -0.13700 55 6PY 0.00053 -0.00032 0.00610 -0.09440 -0.08084 56 6PZ -0.06233 0.11642 -0.08190 0.10798 -0.10950 57 7D 0 0.04013 0.01147 0.00174 -0.02154 0.02684 58 7D+1 -0.06333 -0.01816 -0.01161 -0.00042 0.01433 59 7D-1 -0.01431 0.00274 0.03506 0.04080 0.02133 60 7D+2 0.00778 -0.03545 -0.04021 0.03252 -0.00297 61 7D-2 -0.01429 -0.00790 0.00431 -0.00815 0.00525 62 8D 0 0.01276 0.00186 0.00097 -0.00871 0.00827 63 8D+1 -0.01986 -0.00247 -0.00201 -0.00182 0.00630 64 8D-1 -0.00463 0.00086 0.01063 0.01329 0.00742 65 8D+2 0.00360 -0.00723 -0.00977 0.00629 -0.00194 66 8D-2 -0.00482 -0.00251 0.00208 -0.00245 0.00095 67 4 Cu 1S -0.00033 0.00683 0.00008 -0.00849 0.00356 68 2S -0.13972 0.19919 -0.02895 -0.16907 0.00127 69 3S 0.19756 -0.03077 -0.05540 -0.16875 0.15396 70 4PX 0.03651 0.04006 0.01079 -0.03188 0.00946 71 4PY -0.00165 0.00660 0.00658 0.02213 0.01394 72 4PZ -0.00454 -0.00714 0.01531 -0.01641 0.05953 73 5PX -0.08814 -0.20096 -0.04777 0.11817 -0.03636 74 5PY -0.00904 -0.01074 0.00734 -0.03841 -0.04389 75 5PZ 0.05436 0.01078 -0.06583 0.09833 -0.20875 76 6PX 0.04609 -0.03287 -0.06373 0.09400 -0.14169 77 6PY -0.00167 0.00082 -0.05417 0.03193 0.02680 78 6PZ -0.01630 -0.10821 0.00345 0.08729 -0.06924 79 7D 0 -0.01925 0.06350 -0.00378 0.07441 0.01612 80 7D+1 0.07482 -0.01001 0.01122 -0.02047 -0.00501 81 7D-1 0.02032 0.00537 -0.03465 0.01739 0.00918 82 7D+2 0.00284 0.01546 0.01710 0.03929 0.04176 83 7D-2 -0.03365 -0.00171 0.07558 0.04234 0.00404 84 8D 0 -0.00551 0.01806 0.00038 0.02018 0.00406 85 8D+1 0.02183 -0.00234 0.00261 -0.00650 -0.00173 86 8D-1 0.00568 -0.00008 -0.00754 0.00617 0.00260 87 8D+2 -0.00149 0.00365 0.00554 0.00828 0.01444 88 8D-2 -0.01052 -0.00054 0.02105 0.01396 0.00161 89 5 Cu 1S -0.00034 -0.00686 0.00015 -0.00846 0.00357 90 2S -0.13946 -0.19998 -0.02752 -0.16841 0.00126 91 3S 0.19560 0.02777 -0.05475 -0.17107 0.15515 92 4PX 0.01903 -0.02263 -0.00973 0.00144 -0.05099 93 4PY -0.00243 -0.00565 0.00541 0.02328 0.01072 94 4PZ -0.03139 0.03404 -0.01656 0.03453 -0.03337 95 5PX -0.08493 0.09113 0.04007 -0.04068 0.17728 96 5PY -0.00925 0.00508 0.01192 -0.04484 -0.03262 97 5PZ 0.05888 -0.17979 0.07092 -0.14501 0.11943 98 6PX 0.03299 -0.08472 -0.02805 -0.04218 0.00639 99 6PY -0.00254 -0.00767 -0.05107 0.02466 0.03464 100 6PZ -0.03470 -0.07399 0.06042 -0.12176 0.15527 101 7D 0 0.05321 0.01129 0.02492 0.00002 0.02344 102 7D+1 0.03731 -0.02825 -0.00238 0.02079 -0.00793 103 7D-1 0.02611 -0.00244 -0.05286 -0.04130 -0.00400 104 7D+2 -0.03910 -0.05862 0.00188 0.08613 0.03833 105 7D-2 -0.03281 0.00104 0.06231 0.00713 -0.00477 106 8D 0 0.01374 0.00345 0.00686 -0.00211 0.00848 107 8D+1 0.01178 -0.00856 -0.00025 0.00600 -0.00371 108 8D-1 0.00821 -0.00137 -0.01551 -0.01431 -0.00140 109 8D+2 -0.01271 -0.01593 0.00235 0.02248 0.01213 110 8D-2 -0.00965 -0.00114 0.01552 0.00152 -0.00116 111 6 Cu 1S 0.00342 0.00000 -0.00677 0.00485 0.00397 112 2S -0.00197 -0.00035 -0.23649 0.07420 -0.00042 113 3S 0.13854 0.00021 0.00669 -0.05706 0.24932 114 4PX -0.03226 -0.00803 0.00835 0.00385 0.01299 115 4PY -0.02337 -0.00036 0.00100 -0.02837 -0.04671 116 4PZ 0.02178 -0.01228 -0.00555 -0.00182 -0.00697 117 5PX 0.09741 0.03037 -0.07185 -0.02721 -0.05137 118 5PY 0.06169 0.00129 -0.06074 0.18774 0.14474 119 5PZ -0.06550 0.04660 0.04882 0.01225 0.02885 120 6PX 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0.06757 3 3S 0.00022 -0.02792 0.45853 0.00077 0.83818 4 4PX 0.01684 0.03071 0.00981 0.01725 -0.03337 5 4PY 0.00110 0.00715 -0.00249 0.00088 -0.00226 6 4PZ 0.02603 -0.02025 -0.00622 0.02677 0.02176 7 5PX -0.03638 -0.03048 -0.03639 -0.03833 0.15853 8 5PY -0.00268 -0.03191 0.02403 -0.00223 -0.00251 9 5PZ -0.05664 0.02105 0.02229 -0.06015 -0.10388 10 6PX -0.04547 0.04182 -0.17853 0.02351 -0.19576 11 6PY -0.00125 0.03961 0.27690 0.00271 1.24500 12 6PZ -0.06926 -0.02835 0.10799 0.03777 0.08501 13 7D 0 0.04041 -0.01408 0.00978 0.00376 -0.00054 14 7D+1 -0.02518 0.03247 -0.00359 -0.00507 -0.01786 15 7D-1 0.09183 -0.03417 -0.02693 0.06138 0.01279 16 7D+2 -0.02892 -0.05680 0.01728 -0.00618 0.01643 17 7D-2 0.05832 0.04925 0.04287 0.03952 -0.02028 18 8D 0 0.00934 -0.00425 0.00079 -0.00058 -0.00648 19 8D+1 -0.00572 0.01050 -0.00071 -0.00060 -0.00521 20 8D-1 0.01931 -0.00915 -0.00347 0.01750 0.00474 21 8D+2 -0.00658 -0.01765 0.00165 -0.00085 -0.00599 22 8D-2 0.01223 0.01310 0.00542 0.01133 -0.00849 23 2 Cu 1S -0.00384 0.00155 -0.00317 0.00546 0.00109 24 2S -0.04785 -0.08113 -0.00662 -0.04297 0.03856 25 3S -0.09626 -0.10753 -0.07284 -0.09212 0.01334 26 4PX 0.00716 -0.04252 0.01791 -0.05144 -0.00873 27 4PY -0.03688 0.00466 -0.02755 0.00408 0.04026 28 4PZ 0.00672 0.00077 0.00138 0.02056 -0.00340 29 5PX -0.03982 0.18512 -0.09900 0.23913 0.03151 30 5PY 0.13918 -0.00571 0.14251 -0.01780 -0.10539 31 5PZ -0.03016 -0.02726 0.01009 -0.04756 0.02057 32 6PX -0.04832 0.31918 -0.20025 0.61029 -0.10470 33 6PY 0.09133 -0.01548 0.14939 -0.03762 -0.23668 34 6PZ -0.03486 -0.03207 0.01656 0.06505 0.05161 35 7D 0 0.01406 0.01071 -0.00731 0.01061 -0.00569 36 7D+1 -0.00289 0.03002 -0.00820 -0.04845 -0.00569 37 7D-1 -0.03937 0.00963 0.03518 0.00200 -0.03620 38 7D+2 0.01977 0.00382 0.01974 -0.01323 0.01272 39 7D-2 0.02362 -0.02150 -0.03586 0.00061 -0.02225 40 8D 0 0.00429 0.00315 -0.00326 0.00211 -0.00130 41 8D+1 -0.00039 0.00936 -0.00319 -0.01493 -0.00055 42 8D-1 -0.01013 0.00149 0.00708 0.00067 -0.01006 43 8D+2 0.00532 0.00061 0.00616 -0.00311 0.00577 44 8D-2 0.00645 -0.00608 -0.00814 0.00009 -0.01143 45 3 Cu 1S 0.00386 0.00154 -0.00317 -0.00547 0.00109 46 2S 0.04772 -0.08125 -0.00657 0.04275 0.03785 47 3S 0.09654 -0.10737 -0.07339 0.09218 0.00916 48 4PX 0.00206 -0.01822 0.00684 0.03967 -0.00177 49 4PY 0.03728 0.00577 -0.02808 -0.00441 0.04053 50 4PZ 0.00783 0.03833 -0.01566 -0.03849 0.00755 51 5PX -0.00696 0.10058 -0.05356 -0.14074 -0.00247 52 5PY -0.14138 -0.00951 0.14455 0.02183 -0.10673 53 5PZ -0.04306 -0.15785 0.07959 0.19854 -0.03287 54 6PX -0.00881 0.15964 -0.10096 -0.18909 -0.08157 55 6PY -0.09399 -0.02338 0.15447 0.05777 -0.23295 56 6PZ -0.05452 -0.27817 0.16911 0.58270 0.08287 57 7D 0 -0.00901 0.01802 0.00934 0.04324 0.00407 58 7D+1 0.00213 0.02575 -0.01587 0.02045 -0.01444 59 7D-1 0.00402 0.01792 0.01921 0.00487 0.03531 60 7D+2 -0.02016 -0.00086 0.01128 -0.01818 0.00255 61 7D-2 -0.04673 -0.01631 -0.04686 0.00148 0.02367 62 8D 0 -0.00255 0.00523 0.00286 0.01234 0.00295 63 8D+1 -0.00003 0.00806 -0.00619 0.00739 -0.00402 64 8D-1 0.00130 0.00558 0.00472 0.00140 0.01482 65 8D+2 -0.00568 -0.00086 0.00282 -0.00531 0.00174 66 8D-2 -0.01223 -0.00349 -0.00991 0.00061 0.00451 67 4 Cu 1S 0.00109 -0.00011 0.00203 -0.00004 0.00039 68 2S 0.00690 0.03481 0.00689 0.11306 -0.03280 69 3S 0.09862 0.13522 -0.04582 0.49911 -0.62856 70 4PX 0.00707 0.01940 0.01546 -0.03817 0.01228 71 4PY 0.05665 0.02239 0.03578 0.00900 -0.00395 72 4PZ -0.00201 -0.03830 0.01491 0.02693 0.00425 73 5PX -0.00545 0.01501 -0.08132 0.17358 -0.05020 74 5PY -0.21801 -0.05030 -0.06816 -0.03798 0.06419 75 5PZ -0.00254 0.07318 -0.04250 -0.04569 -0.02907 76 6PX -0.03445 0.00757 -0.09870 0.36184 0.05675 77 6PY 0.14366 -0.03677 -0.00995 -0.08047 0.04839 78 6PZ -0.00018 0.09783 -0.08882 -0.07775 0.05019 79 7D 0 -0.00875 -0.03485 -0.00795 -0.00934 -0.00436 80 7D+1 0.00058 -0.02453 0.02260 0.03327 0.01796 81 7D-1 -0.03538 0.03198 0.04743 -0.00529 -0.00769 82 7D+2 -0.00792 0.05753 -0.03318 0.00672 0.00675 83 7D-2 -0.01953 0.01242 0.03063 -0.00032 0.00284 84 8D 0 -0.00165 -0.01172 -0.00275 -0.00368 -0.00109 85 8D+1 -0.00104 -0.00673 0.00798 0.01069 0.00566 86 8D-1 -0.01275 0.01021 0.01532 -0.00231 -0.00237 87 8D+2 -0.00187 0.01847 -0.00981 0.00159 0.00325 88 8D-2 -0.00604 0.00392 0.00928 0.00068 0.00333 89 5 Cu 1S -0.00104 -0.00012 0.00205 0.00008 0.00041 90 2S -0.00621 0.03463 0.00708 -0.11286 -0.03196 91 3S -0.09839 0.13589 -0.04522 -0.49806 -0.62055 92 4PX -0.00287 0.04207 -0.00841 0.04044 0.00113 93 4PY -0.05666 0.02360 0.03459 -0.00892 -0.00441 94 4PZ 0.00800 -0.00315 -0.02191 -0.02386 -0.01272 95 5PX -0.00665 -0.05899 0.00787 -0.11370 0.00435 96 5PY 0.21797 -0.05433 -0.06419 0.04106 0.06611 97 5PZ -0.01516 -0.04139 0.09504 0.13951 0.05382 98 6PX 0.01877 -0.08411 0.04010 -0.21983 -0.02510 99 6PY -0.14296 -0.04092 -0.00008 0.08836 0.04675 100 6PZ -0.02385 -0.04569 0.12799 0.29778 -0.07371 101 7D 0 0.00589 0.03648 -0.00357 -0.02813 0.01750 102 7D+1 0.00425 -0.05836 0.02520 -0.01351 0.00635 103 7D-1 -0.03079 -0.02236 -0.04834 -0.00439 0.00193 104 7D+2 0.01360 0.01994 -0.02936 0.01562 -0.00657 105 7D-2 -0.02336 -0.02572 -0.03169 -0.00429 0.00810 106 8D 0 0.00252 0.01259 -0.00005 -0.00883 0.00643 107 8D+1 0.00177 -0.01834 0.00814 -0.00411 0.00179 108 8D-1 -0.01024 -0.00706 -0.01496 -0.00085 -0.00149 109 8D+2 0.00281 0.00558 -0.00936 0.00585 -0.00117 110 8D-2 -0.00892 -0.00827 -0.01049 -0.00220 0.00356 111 6 Cu 1S 0.00000 0.00388 0.00279 0.00001 0.00275 112 2S -0.00001 -0.02451 -0.03751 -0.00010 -0.01909 113 3S -0.00042 -0.14292 -0.05598 -0.00082 -0.49487 114 4PX -0.03398 -0.00087 -0.05991 0.01654 0.02604 115 4PY -0.00176 -0.05002 0.00062 0.00064 -0.04259 116 4PZ -0.05227 0.00226 0.03891 0.02539 -0.01547 117 5PX 0.11806 0.08416 0.19527 -0.02909 -0.10774 118 5PY 0.00597 0.20789 0.04661 -0.00075 0.23038 119 5PZ 0.18148 -0.06168 -0.12853 -0.04482 0.06199 120 6PX 0.11092 0.16804 0.29701 -0.02795 -0.07031 121 6PY 0.00558 0.24019 0.10459 0.00011 0.35335 122 6PZ 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0.02439 -0.01720 -0.00020 0.00049 -0.00331 6 4PZ -0.01231 -0.00340 0.01190 -0.00360 -0.00107 7 5PX -0.01058 0.01030 -0.02108 -0.02496 -0.00684 8 5PY -0.13205 0.07050 0.00144 -0.00537 0.02827 9 5PZ 0.01041 -0.00693 -0.03321 -0.03830 -0.00642 10 6PX -0.14934 -0.08430 0.03338 -0.06363 -0.37978 11 6PY 0.98244 -0.27702 -0.00664 -0.17285 1.02318 12 6PZ 0.06510 0.06380 0.05623 -0.21992 0.17014 13 7D 0 0.01045 0.01765 -0.04337 0.00960 0.01303 14 7D+1 0.02287 -0.02388 0.02038 -0.00744 0.01182 15 7D-1 -0.01576 -0.02489 0.02520 -0.00994 -0.00096 16 7D+2 -0.00349 0.04480 0.02530 -0.00743 0.00676 17 7D-2 0.02577 0.03923 0.02001 -0.00702 -0.00079 18 8D 0 -0.00089 0.00237 -0.00784 0.00160 -0.00368 19 8D+1 0.00175 -0.00781 0.00357 0.00042 -0.00448 20 8D-1 -0.00164 -0.00675 0.00376 -0.00393 0.00244 21 8D+2 -0.00319 0.00958 0.00465 0.00003 -0.00245 22 8D-2 0.00240 0.01046 0.00327 -0.00145 -0.00565 23 2 Cu 1S 0.00250 0.00331 -0.00001 0.00183 -0.00075 24 2S 0.06320 -0.03554 0.00042 0.13238 -0.04151 25 3S -0.12716 -0.38015 -0.06968 1.21171 -0.33514 26 4PX -0.02287 0.00882 -0.00317 -0.02593 0.00398 27 4PY -0.02695 -0.00204 -0.04510 0.00810 0.00605 28 4PZ -0.02591 -0.03494 0.00745 0.01876 0.02242 29 5PX 0.15256 0.03676 0.02785 0.09730 0.00652 30 5PY 0.12954 0.02995 0.22847 -0.05292 0.01302 31 5PZ 0.11590 0.13666 -0.03943 -0.13534 -0.12062 32 6PX 0.13315 0.77474 0.06598 0.00882 0.51117 33 6PY 0.29750 0.03576 0.91209 -0.29973 0.29962 34 6PZ 0.27477 0.32009 -0.28377 -0.70497 -0.78786 35 7D 0 0.00087 0.04843 0.01822 0.04633 0.00483 36 7D+1 -0.00451 -0.01317 0.00182 0.01617 0.03166 37 7D-1 0.00431 0.00022 -0.02102 0.00937 -0.01731 38 7D+2 -0.01883 -0.03555 0.00480 -0.00295 -0.02757 39 7D-2 -0.00091 0.00055 -0.02854 0.00915 -0.02372 40 8D 0 0.00205 0.01440 0.00407 0.00737 0.00352 41 8D+1 0.00201 0.00158 0.00020 0.00304 0.00305 42 8D-1 0.00108 -0.00054 -0.00490 0.00191 -0.00342 43 8D+2 -0.00208 -0.01092 0.00119 -0.00065 -0.00503 44 8D-2 0.00253 -0.00032 -0.00343 0.00165 -0.00632 45 3 Cu 1S 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8D+2 -0.00035 0.00355 -0.00288 -0.00318 -0.00301 66 8D-2 0.00015 0.00147 -0.00328 0.00021 0.00085 67 4 Cu 1S -0.00152 -0.00533 0.00127 0.00359 0.00287 68 2S -0.03576 0.02046 0.02315 -0.05461 0.04353 69 3S -0.85407 0.83258 0.23652 -0.98410 0.57596 70 4PX -0.01390 -0.04841 0.00100 -0.01314 -0.00334 71 4PY -0.01117 0.00051 -0.01123 0.00540 -0.01229 72 4PZ 0.00517 -0.02047 0.00643 0.02703 0.00620 73 5PX 0.06750 0.24274 -0.00443 0.01007 -0.01584 74 5PY 0.05509 0.00640 0.05599 -0.02948 0.06370 75 5PZ -0.03523 0.12115 -0.02924 -0.22300 -0.03109 76 6PX 0.40260 0.75855 -0.26943 -0.22262 -0.46054 77 6PY 0.15903 -0.05254 -0.00710 -0.01398 -0.04735 78 6PZ 0.34463 0.00499 0.02706 -0.53583 -0.59761 79 7D 0 -0.01175 -0.01893 -0.00681 -0.04736 0.02189 80 7D+1 0.01837 -0.00214 -0.01404 -0.02893 -0.05541 81 7D-1 0.00334 0.00371 -0.03442 0.00118 -0.01419 82 7D+2 0.02720 -0.01326 0.00267 -0.00182 0.00541 83 7D-2 -0.01009 -0.00296 0.06026 -0.01184 0.01876 84 8D 0 -0.00203 -0.00334 -0.00205 -0.01386 0.00641 85 8D+1 0.00299 -0.00727 -0.00389 -0.00851 -0.01399 86 8D-1 0.00232 0.00025 -0.00698 0.00117 -0.00554 87 8D+2 0.00760 -0.00424 0.00071 0.00064 0.00152 88 8D-2 -0.00341 -0.00040 0.01466 -0.00395 0.00733 89 5 Cu 1S -0.00151 -0.00529 -0.00163 -0.00430 0.00162 90 2S -0.03597 0.02139 -0.02150 0.03745 0.05905 91 3S -0.85629 0.84067 -0.17385 0.73652 0.86427 92 4PX -0.01002 -0.00112 0.00506 0.03085 0.00332 93 4PY -0.01095 0.00210 0.01170 -0.00031 -0.01331 94 4PZ 0.01112 0.05223 0.00663 -0.00140 0.00059 95 5PX 0.05816 -0.01143 -0.02415 -0.20411 -0.04739 96 5PY 0.05435 -0.00276 -0.05775 -0.00233 0.06828 97 5PZ -0.04977 -0.26994 -0.03204 -0.08385 -0.00285 98 6PX -0.15180 0.28710 0.15601 -0.49981 0.20387 99 6PY 0.13104 -0.07322 -0.00901 -0.01473 -0.00703 100 6PZ -0.51434 -0.67674 -0.27954 -0.60461 0.50150 101 7D 0 0.03363 -0.00614 0.00140 0.01998 -0.03175 102 7D+1 -0.00530 -0.00903 0.01547 0.05472 -0.00874 103 7D-1 0.01067 -0.00353 0.04157 -0.00231 -0.01492 104 7D+2 0.00045 -0.01995 -0.00162 0.01083 0.04434 105 7D-2 -0.00755 -0.00227 -0.05546 0.00226 0.02385 106 8D 0 0.00769 -0.00684 0.00008 0.00470 -0.00812 107 8D+1 -0.00203 -0.00557 0.00405 0.01596 -0.00106 108 8D-1 0.00290 -0.00133 0.01066 -0.00057 -0.00533 109 8D+2 0.00192 -0.00206 -0.00024 0.00280 0.01186 110 8D-2 -0.00355 0.00011 -0.01215 0.00090 0.00919 111 6 Cu 1S -0.00493 0.00077 0.00004 0.00038 -0.00239 112 2S -0.05397 0.01875 0.00085 0.01271 -0.07844 113 3S -0.70894 0.41405 0.01672 0.07234 -0.44408 114 4PX 0.00988 0.01735 -0.01800 -0.00247 0.02007 115 4PY 0.02558 0.01962 -0.00030 -0.00244 0.01497 116 4PZ -0.00734 -0.01054 -0.02903 0.00359 -0.01307 117 5PX -0.03602 -0.04761 0.08778 -0.02811 -0.07628 118 5PY -0.13636 -0.06776 0.00231 0.01038 -0.07699 119 5PZ 0.02844 0.02628 0.13847 -0.06903 0.03706 120 6PX -0.16842 -0.19999 0.12131 0.07704 -0.40234 121 6PY -0.78125 0.54258 0.02927 -0.06535 0.35692 122 6PZ 0.13394 0.10199 0.20525 -0.03572 0.25002 123 7D 0 -0.02471 0.00018 0.06136 -0.00334 0.00330 124 7D+1 -0.00946 -0.01887 -0.03209 -0.00188 0.01896 125 7D-1 -0.01524 0.03165 0.00219 0.00640 0.00437 126 7D+2 -0.03622 0.02662 -0.03438 0.00253 -0.00954 127 7D-2 0.01909 -0.04798 -0.00363 0.00561 -0.00351 128 8D 0 -0.00653 -0.00001 0.01272 -0.00243 0.00094 129 8D+1 -0.00171 -0.00536 -0.00672 -0.00010 0.00680 130 8D-1 -0.00189 0.01053 0.00116 0.00344 0.00119 131 8D+2 -0.01003 0.00720 -0.00711 0.00158 -0.00342 132 8D-2 0.00173 -0.01606 -0.00060 0.00261 -0.00034 133 7 Cu 1S 0.00425 0.00251 0.00008 0.00008 -0.00041 134 2S 0.11670 -0.01107 -0.00092 0.02118 -0.12938 135 3S 0.42537 -0.45890 -0.01961 0.18476 -1.12102 136 4PX -0.00328 0.00967 -0.02424 -0.01451 -0.02007 137 4PY 0.03984 -0.01473 -0.00180 -0.00447 0.02206 138 4PZ 0.00067 -0.00412 -0.03793 -0.02830 0.00624 139 5PX 0.01186 -0.13065 0.11883 0.05305 0.03650 140 5PY -0.17587 0.02467 0.00731 0.02217 -0.11556 141 5PZ -0.00110 0.07564 0.19249 0.08943 -0.00022 142 6PX 0.40538 -0.89388 0.56075 0.24577 -0.33068 143 6PY -0.34671 0.26611 0.03776 0.18458 -1.07396 144 6PZ -0.24866 0.52914 0.93285 0.23387 0.31200 145 7D 0 0.01326 0.01873 -0.02064 -0.00508 0.00169 146 7D+1 0.01217 0.05900 0.01175 0.00300 0.00367 147 7D-1 -0.00277 0.01296 0.02385 -0.02993 0.00786 148 7D+2 0.01193 -0.02050 0.00997 0.00413 0.00364 149 7D-2 0.00658 -0.01927 0.01533 -0.01463 -0.02183 150 8D 0 0.00126 0.00429 -0.00116 0.00305 0.00241 151 8D+1 0.00104 0.01275 0.00103 -0.00237 0.00635 152 8D-1 -0.00333 0.00639 0.00212 -0.01020 0.00106 153 8D+2 0.00090 -0.00335 0.00051 -0.00093 -0.00251 154 8D-2 0.00535 -0.00937 0.00094 -0.00575 -0.00491 155 8 Cu 1S 0.00413 0.00160 0.00006 0.00007 -0.00044 156 2S 0.13310 -0.05542 -0.00181 -0.00412 0.02569 157 3S 0.42951 -0.71891 -0.02408 -0.02209 0.16395 158 4PX 0.00985 -0.00335 0.01918 -0.01736 -0.01685 159 4PY -0.01109 0.00745 0.00131 -0.00253 0.00881 160 4PZ -0.00601 0.00010 0.02981 -0.03168 0.00361 161 5PX -0.05715 -0.03514 -0.09657 0.05893 0.08724 162 5PY 0.06803 0.03374 -0.00400 0.00844 -0.03129 163 5PZ 0.03479 0.03073 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5PX 0.09855 -0.00785 0.04180 -0.00077 0.04489 184 5PY 0.00801 -0.02111 0.00160 0.00826 -0.04611 185 5PZ -0.06433 0.00235 0.06564 0.01387 -0.02571 186 10 O 1S -0.01836 0.00361 0.00008 0.00287 -0.01770 187 2S 0.05367 -0.00944 -0.00021 -0.00879 0.05408 188 3S 0.08771 -0.02376 -0.00052 -0.01279 0.07880 189 4PX -0.04712 0.00388 -0.02070 0.00746 -0.00386 190 4PY -0.04758 -0.00854 -0.00126 0.00136 -0.00639 191 4PZ 0.03221 -0.00059 -0.03261 0.00985 0.00538 192 5PX -0.04159 0.00671 -0.02370 0.00155 -0.00478 193 5PY -0.06021 0.00370 -0.00109 0.00392 -0.02460 194 5PZ 0.02917 -0.00257 -0.03737 0.00069 0.00455 101 102 103 104 105 V V V V V EIGENVALUES -- 0.03854 0.04278 0.04289 0.04986 0.05523 1 1 Cu 1S 0.00533 -0.00009 0.00392 0.00001 -0.00065 2 2S 0.10949 -0.00206 0.11145 -0.00003 -0.06615 3 3S 0.07067 -0.02316 1.34105 -0.00642 -1.16609 4 4PX -0.00573 -0.00477 0.01803 0.00716 0.01414 5 4PY -0.00666 -0.00028 0.00383 0.00036 0.01909 6 4PZ 0.00383 -0.00676 -0.01195 0.01118 -0.01006 7 5PX -0.01232 0.02498 -0.10592 -0.01915 -0.04963 8 5PY -0.00602 -0.00376 0.20680 -0.00145 -0.28536 9 5PZ 0.00892 0.03398 0.06223 -0.03079 0.04332 10 6PX -0.12610 -0.21404 -0.67189 -0.91136 -0.97882 11 6PY -0.00968 -0.02285 0.71404 -0.05413 -0.39848 12 6PZ 0.08127 -0.34929 0.40706 -1.40484 0.64305 13 7D 0 -0.02851 0.03009 -0.01552 0.01717 -0.01958 14 7D+1 -0.02850 -0.01480 -0.00258 -0.00893 -0.02850 15 7D-1 0.00688 -0.00613 0.00120 0.00352 -0.01669 16 7D+2 -0.02306 -0.01629 -0.02566 -0.00985 -0.01006 17 7D-2 -0.01550 -0.00512 -0.00505 0.00171 0.02234 18 8D 0 -0.00621 0.01273 -0.00557 0.00467 -0.00465 19 8D+1 -0.00772 -0.00640 0.00008 -0.00244 -0.00610 20 8D-1 0.00218 -0.00094 -0.00058 0.00164 -0.00255 21 8D+2 -0.00368 -0.00705 -0.01027 -0.00269 -0.00292 22 8D-2 -0.00438 -0.00115 -0.00023 0.00093 0.00316 23 2 Cu 1S -0.00087 0.00118 -0.00189 -0.00211 -0.00068 24 2S 0.00761 0.13739 -0.07890 0.05134 0.00850 25 3S 0.37832 1.78723 -1.24002 1.30175 -0.17075 26 4PX -0.00231 0.00081 0.00128 -0.01636 -0.02051 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-0.00019 67 4 Cu 1S -0.00190 0.00090 -0.00078 -0.00165 0.00016 68 2S -0.04881 0.16419 -0.08669 -0.02114 0.11094 69 3S -0.29623 2.50840 -1.35485 -0.17583 1.41441 70 4PX 0.00401 0.01911 0.00029 -0.02028 0.01883 71 4PY 0.01052 -0.00134 0.01196 -0.00728 0.01215 72 4PZ -0.00548 -0.00683 0.00729 -0.00405 0.03567 73 5PX 0.02400 0.10675 -0.11993 0.15648 -0.07517 74 5PY -0.09562 -0.00305 -0.08695 0.01295 -0.08554 75 5PZ 0.03432 0.10428 -0.09379 0.01168 -0.10654 76 6PX 0.33103 -0.08908 0.05003 1.47686 1.49035 77 6PY -0.44426 0.03648 -0.35276 0.78355 -0.57186 78 6PZ 0.25294 0.83773 -1.06126 0.08127 -0.71589 79 7D 0 -0.00828 0.01598 0.03666 0.01959 -0.01287 80 7D+1 0.02290 -0.00166 -0.01180 0.01563 0.00628 81 7D-1 -0.04055 0.00735 0.00366 0.00258 -0.00369 82 7D+2 0.01235 0.00983 0.02335 0.03823 0.01972 83 7D-2 0.04415 -0.00550 -0.01007 -0.00497 -0.00829 84 8D 0 -0.00385 0.00597 0.01680 0.00361 -0.00660 85 8D+1 0.00544 -0.00161 -0.00479 0.00280 0.00074 86 8D-1 -0.01349 0.00203 0.00369 0.00129 -0.00264 87 8D+2 0.00350 0.00965 0.00720 0.00959 0.00196 88 8D-2 0.01445 -0.00212 -0.00458 -0.00131 -0.00179 89 5 Cu 1S -0.00191 -0.00084 -0.00079 0.00163 0.00011 90 2S -0.04960 -0.16155 -0.09175 0.02128 0.11069 91 3S -0.30661 -2.46277 -1.42358 0.18092 1.40746 92 4PX 0.00620 -0.01383 -0.00733 0.00434 -0.02527 93 4PY 0.01070 0.00114 0.01161 0.00653 0.01040 94 4PZ -0.00180 0.01470 -0.00341 -0.02033 -0.03212 95 5PX -0.01806 0.05043 0.04073 -0.05192 0.06977 96 5PY -0.09742 0.01425 -0.07874 -0.00833 -0.07983 97 5PZ -0.03093 0.13455 0.15531 0.14627 0.11594 98 6PX -0.07796 0.76596 1.01222 -0.50910 1.26599 99 6PY -0.46674 0.02032 -0.30158 -0.73406 -0.63213 100 6PZ -0.38492 0.25638 0.41368 1.40778 -1.04791 101 7D 0 0.02771 -0.00200 -0.00085 -0.03230 0.02088 102 7D+1 0.00347 -0.00595 0.00684 -0.00870 -0.01149 103 7D-1 -0.02182 -0.00349 0.00986 -0.00782 0.01047 104 7D+2 -0.00961 -0.01961 0.04363 -0.03089 -0.00058 105 7D-2 0.05476 0.00748 -0.00406 0.00212 -0.00022 106 8D 0 0.00761 -0.00433 -0.00252 -0.00773 0.00337 107 8D+1 -0.00077 0.00062 0.00507 -0.00069 -0.00457 108 8D-1 -0.00728 -0.00198 0.00347 -0.00166 0.00263 109 8D+2 -0.00357 -0.01122 0.01783 -0.00728 -0.00412 110 8D-2 0.01796 0.00213 -0.00382 0.00122 0.00129 111 6 Cu 1S 0.00323 -0.00006 0.00231 -0.00001 -0.00162 112 2S -0.04500 -0.00328 0.21091 -0.00023 -0.02025 113 3S -0.85119 -0.05235 3.24199 -0.00604 -0.70319 114 4PX -0.01541 -0.00239 -0.00753 0.01960 -0.00078 115 4PY -0.02982 0.00033 -0.02301 0.00113 -0.02891 116 4PZ 0.01097 -0.00401 0.00569 0.03030 0.00172 117 5PX 0.16918 0.01877 -0.00806 -0.10910 0.03239 118 5PY 0.18121 0.00365 -0.16118 -0.00566 0.23132 119 5PZ -0.11552 0.02985 0.01051 -0.16917 -0.03001 120 6PX 0.57441 -0.27694 -0.64446 -0.46573 -0.84267 121 6PY 0.96044 -0.01113 -0.55244 -0.02606 0.89843 122 6PZ -0.40698 -0.45441 0.42161 -0.72665 0.51657 123 7D 0 0.00769 0.02885 -0.00020 0.01668 -0.01696 124 7D+1 0.01875 -0.01510 0.00420 -0.00991 -0.01994 125 7D-1 0.01241 0.00457 -0.00551 0.02681 0.00432 126 7D+2 -0.00215 -0.01679 -0.00597 -0.01132 -0.01145 127 7D-2 -0.01796 0.00173 0.00858 0.01665 -0.00951 128 8D 0 0.00403 0.01447 -0.00486 0.00588 -0.00333 129 8D+1 0.01147 -0.00745 -0.00340 -0.00319 -0.00570 130 8D-1 0.00111 0.00197 -0.00349 0.00378 0.00215 131 8D+2 -0.00324 -0.00825 -0.00633 -0.00359 -0.00052 132 8D-2 -0.00112 0.00059 0.00457 0.00217 -0.00381 133 7 Cu 1S -0.00065 0.00001 -0.00045 0.00001 -0.00311 134 2S -0.12279 0.00049 -0.00321 0.00016 -0.06175 135 3S -1.36264 0.00173 0.14133 0.00247 -1.07397 136 4PX -0.00743 0.01069 -0.01887 0.00193 -0.00803 137 4PY -0.00868 0.00029 0.01550 0.00002 0.00481 138 4PZ 0.00515 0.01578 0.01213 0.00277 0.00489 139 5PX -0.00898 -0.01516 0.09987 -0.00513 -0.00887 140 5PY 0.01495 -0.00036 -0.01875 0.00003 -0.12444 141 5PZ 0.00542 -0.02024 -0.06505 -0.00742 0.01108 142 6PX -0.21457 0.52193 -0.17710 -0.58064 -0.94592 143 6PY -0.36226 0.01458 0.77910 -0.02635 0.61622 144 6PZ 0.15387 0.79402 0.10425 -0.89186 0.57993 145 7D 0 0.00957 -0.02841 -0.01195 -0.00456 -0.01631 146 7D+1 0.01206 0.01221 0.01235 0.00448 -0.01365 147 7D-1 -0.00772 0.04448 -0.02003 -0.04019 -0.00116 148 7D+2 0.00491 0.01409 -0.03266 0.00531 -0.01655 149 7D-2 0.01371 0.02930 0.02992 -0.02589 -0.00099 150 8D 0 0.00249 -0.00871 -0.00432 -0.00045 -0.00159 151 8D+1 0.00614 0.00390 0.00331 0.00052 -0.00234 152 8D-1 0.00153 0.01065 -0.00524 -0.00586 0.00210 153 8D+2 -0.00093 0.00456 -0.01063 0.00066 -0.00044 154 8D-2 -0.00189 0.00712 0.00758 -0.00381 -0.00343 155 8 Cu 1S -0.00071 -0.00001 0.00005 0.00002 -0.00321 156 2S 0.15470 -0.00068 0.02853 0.00035 -0.02937 157 3S 1.74577 -0.01395 0.47738 0.00279 -0.21163 158 4PX 0.02620 0.00546 -0.00356 0.01289 -0.00104 159 4PY 0.01118 0.00062 -0.01761 0.00060 -0.02048 160 4PZ -0.01744 0.00843 0.00307 0.01977 0.00159 161 5PX -0.02962 0.00941 -0.01182 -0.06818 0.00078 162 5PY -0.11599 0.00034 0.01661 -0.00319 0.18256 163 5PZ 0.02358 0.01440 0.00741 -0.10472 -0.00814 164 6PX 0.07071 0.52150 -0.55647 -0.12596 -0.80264 165 6PY -1.43113 0.04378 -0.74832 -0.00384 -0.31005 166 6PZ 0.00846 0.77693 0.40338 -0.20061 0.55781 167 7D 0 -0.00344 -0.01472 -0.00853 -0.02610 -0.00252 168 7D+1 0.01431 0.00955 0.04322 0.01215 0.00467 169 7D-1 0.02041 -0.05093 0.00693 0.02768 0.00059 170 7D+2 -0.01619 0.01297 -0.05158 0.01335 -0.00769 171 7D-2 -0.03248 -0.03193 -0.01432 0.01906 -0.00222 172 8D 0 -0.00243 -0.00459 -0.00377 -0.00523 0.00036 173 8D+1 -0.00641 0.00292 0.01058 0.00250 -0.00023 174 8D-1 0.00806 -0.01223 0.00213 0.00408 0.00031 175 8D+2 0.00250 0.00378 -0.01544 0.00276 0.00101 176 8D-2 -0.01274 -0.00757 -0.00448 0.00287 -0.00058 177 9 C 1S 0.01622 -0.00021 0.01013 0.00005 -0.00371 178 2S -0.04025 0.00062 -0.02762 -0.00014 0.01501 179 3S -0.13365 0.00001 -0.00561 -0.00056 -0.02577 180 4PX 0.03283 -0.02597 0.01588 0.11510 0.01332 181 4PY -0.01650 -0.00139 0.00265 0.00633 0.01401 182 4PZ -0.02167 -0.03924 -0.01151 0.17742 -0.00910 183 5PX 0.01717 -0.02281 0.00294 0.08548 0.04227 184 5PY 0.02939 -0.00239 0.03021 0.00503 -0.03624 185 5PZ -0.01292 -0.03549 -0.00372 0.13203 -0.02629 186 10 O 1S -0.00559 0.00022 -0.01314 0.00001 0.00175 187 2S 0.01363 -0.00059 0.03718 -0.00004 -0.00403 188 3S 0.04840 -0.00142 0.07604 0.00008 -0.01823 189 4PX 0.00586 0.01672 -0.03295 -0.00833 -0.01103 190 4PY 0.02883 0.00089 -0.00561 -0.00039 -0.01377 191 4PZ -0.00444 0.02451 0.02219 -0.01288 0.00807 192 5PX -0.00917 0.01476 -0.00817 -0.03196 -0.01021 193 5PY 0.01519 0.00109 -0.01848 -0.00165 -0.00386 194 5PZ 0.00582 0.02241 0.00649 -0.04927 0.00695 106 107 108 109 110 V V V V V EIGENVALUES -- 0.05610 0.05964 0.06383 0.07042 0.07611 1 1 Cu 1S -0.00003 -0.00297 -0.00215 -0.00024 -0.00072 2 2S 0.00001 -0.07481 -0.05489 -0.06631 0.01100 3 3S 0.01579 -0.25432 -0.45460 -0.59016 -0.39052 4 4PX -0.02696 0.01205 -0.02362 -0.03338 -0.01058 5 4PY -0.00150 0.00977 -0.01971 0.01366 -0.00284 6 4PZ -0.04132 -0.00801 0.01609 0.02135 0.00691 7 5PX 0.15277 -0.12941 0.20797 0.28468 -0.02276 8 5PY 0.00950 -0.10182 0.13030 -0.20656 0.10724 9 5PZ 0.23418 0.08681 -0.13956 -0.17924 0.01152 10 6PX -0.27815 -0.71422 0.37806 -1.85569 -3.07796 11 6PY -0.00912 0.57688 -0.32683 1.77051 -3.37488 12 6PZ -0.41939 0.44235 -0.23756 1.14190 2.11825 13 7D 0 -0.02238 0.00990 0.01404 -0.00585 -0.00931 14 7D+1 0.01298 -0.00264 -0.03337 -0.01153 -0.00756 15 7D-1 -0.02522 -0.02987 0.00230 0.02159 0.01035 16 7D+2 0.01481 0.01604 0.05402 0.00257 -0.00821 17 7D-2 -0.01553 0.04767 -0.00037 -0.03398 -0.01743 18 8D 0 -0.00412 0.00362 0.00591 -0.00353 0.00126 19 8D+1 0.00248 0.00021 -0.00497 -0.00198 0.00064 20 8D-1 -0.00649 -0.00561 -0.00226 0.00704 0.00240 21 8D+2 0.00283 0.00541 0.01435 -0.00354 0.00189 22 8D-2 -0.00404 0.00924 0.00465 -0.01132 -0.00354 23 2 Cu 1S 0.00078 0.00002 0.00204 -0.00042 0.00020 24 2S -0.01680 0.01794 -0.01745 -0.00525 0.03251 25 3S -0.46195 0.33773 -0.93869 -0.06817 1.33039 26 4PX 0.00712 -0.02669 0.05417 0.01285 -0.00788 27 4PY 0.02510 -0.01143 -0.01530 0.01664 0.01739 28 4PZ -0.00191 0.01004 0.00042 -0.00051 0.00082 29 5PX -0.00385 0.11476 -0.20423 -0.07499 -0.01366 30 5PY -0.14759 0.04122 0.08735 -0.05890 -0.16188 31 5PZ 0.01316 -0.04946 -0.02341 -0.01130 -0.00217 32 6PX 0.15693 -0.00660 0.44199 0.15223 0.32924 33 6PY 1.19441 -0.47501 0.23408 -1.71979 0.88955 34 6PZ -0.19690 0.68047 0.05127 0.22741 -1.33577 35 7D 0 0.00177 -0.00305 -0.00521 -0.00015 -0.00479 36 7D+1 0.00439 -0.00888 -0.00108 -0.00499 0.00345 37 7D-1 0.01858 0.03737 0.01747 -0.00160 -0.01361 38 7D+2 -0.00188 -0.00720 -0.01558 0.00527 -0.02014 39 7D-2 -0.03904 0.00897 -0.00047 0.03202 -0.02470 40 8D 0 0.00050 -0.00171 0.00313 -0.00049 -0.00221 41 8D+1 0.00155 -0.00405 0.00260 0.00041 -0.00177 42 8D-1 0.00436 0.00678 0.00199 -0.00526 -0.00316 43 8D+2 -0.00180 0.00080 -0.00584 0.00248 -0.00488 44 8D-2 -0.00809 0.00377 0.00177 0.00221 -0.00375 45 3 Cu 1S -0.00077 0.00002 0.00202 -0.00042 0.00022 46 2S 0.01679 0.01837 -0.01716 -0.00538 0.03247 47 3S 0.46099 0.34807 -0.93054 -0.07236 1.32851 48 4PX -0.00423 -0.01986 0.02212 0.00526 -0.00458 49 4PY -0.02499 -0.01087 -0.01677 0.01629 0.01753 50 4PZ 0.00641 0.02088 -0.04892 -0.01243 0.00610 51 5PX 0.01092 0.09135 -0.06436 -0.01876 0.00158 52 5PY 0.14874 0.03890 0.09368 -0.05633 -0.16088 53 5PZ -0.00291 -0.08628 0.19207 0.07627 0.02084 54 6PX -0.21572 -0.60803 0.12160 -0.08741 1.35466 55 6PY -1.20716 -0.50264 0.22734 -1.72763 0.93433 56 6PZ 0.11143 -0.24562 -0.43841 -0.15234 0.20798 57 7D 0 0.00063 -0.00823 -0.01014 0.00299 -0.01325 58 7D+1 -0.00574 -0.00301 0.00284 -0.00504 0.00594 59 7D-1 -0.02828 -0.02425 -0.00783 -0.02833 0.02650 60 7D+2 0.00093 -0.00005 -0.01117 0.00530 -0.01792 61 7D-2 0.03259 -0.03092 -0.01693 0.01448 0.00164 62 8D 0 0.00070 -0.00107 -0.00316 0.00217 -0.00445 63 8D+1 -0.00227 -0.00372 0.00609 -0.00119 -0.00101 64 8D-1 -0.00555 -0.00635 -0.00257 0.00030 0.00417 65 8D+2 0.00119 0.00134 -0.00196 0.00060 -0.00406 66 8D-2 0.00724 -0.00481 -0.00099 0.00569 0.00109 67 4 Cu 1S 0.00112 0.00161 -0.00050 -0.00027 0.00005 68 2S 0.01009 0.02870 0.01314 0.01204 -0.04059 69 3S -0.01384 0.12765 0.25873 0.24522 -0.62478 70 4PX 0.00436 0.00763 -0.01502 -0.00211 -0.01198 71 4PY -0.04299 0.01430 0.01174 -0.04147 -0.01404 72 4PZ 0.00491 -0.04015 0.04343 0.01119 -0.00616 73 5PX -0.05500 -0.10637 0.17526 0.06196 0.02615 74 5PY 0.19337 -0.10230 -0.07393 0.27439 0.08622 75 5PZ -0.01931 0.25585 -0.29650 -0.06222 0.06649 76 6PX -0.45740 -0.78839 -0.25157 0.01708 1.14120 77 6PY 3.18701 -0.83544 -1.09104 0.73502 -1.14932 78 6PZ -0.11447 0.93551 0.35528 0.27167 -1.69402 79 7D 0 -0.00780 -0.02283 0.02256 0.00863 0.00981 80 7D+1 -0.00357 -0.01112 0.01665 0.00515 -0.00691 81 7D-1 0.01750 -0.01619 -0.01124 -0.05163 -0.01747 82 7D+2 -0.01637 0.00287 -0.04481 -0.01083 0.01081 83 7D-2 -0.00616 -0.03173 -0.00999 -0.02769 -0.01870 84 8D 0 -0.00153 -0.00267 0.00240 -0.00139 0.00384 85 8D+1 -0.00078 -0.00271 0.00298 0.00247 -0.00137 86 8D-1 0.00370 -0.00354 -0.00161 -0.00934 -0.00585 87 8D+2 -0.00426 -0.00105 -0.00814 -0.00203 0.00085 88 8D-2 -0.00125 -0.00659 -0.00048 -0.00627 -0.00226 89 5 Cu 1S -0.00110 0.00160 -0.00050 -0.00029 0.00002 90 2S -0.01152 0.02849 0.01331 0.01211 -0.04081 91 3S -0.00637 0.12544 0.25978 0.24582 -0.62657 92 4PX 0.00176 0.03916 -0.04605 -0.00974 0.00118 93 4PY 0.04319 0.01577 0.01002 -0.04177 -0.01338 94 4PZ 0.00447 0.00877 -0.00446 -0.00072 0.01419 95 5PX 0.00914 -0.27254 0.34344 0.07325 -0.05220 96 5PY -0.19496 -0.11012 -0.06423 0.27443 0.08209 97 5PZ -0.05063 -0.00256 -0.03643 -0.04361 -0.05565 98 6PX 0.16943 -1.13447 -0.37714 -0.25915 2.01104 99 6PY -3.18171 -0.84536 -1.09545 0.72636 -1.08484 100 6PZ -0.29338 0.36898 0.12042 -0.16127 -0.30795 101 7D 0 0.01156 -0.00215 -0.02822 -0.01047 -0.00094 102 7D+1 0.00037 -0.02438 0.04154 0.00984 -0.00333 103 7D-1 0.00300 0.03424 0.01198 0.04575 0.02475 104 7D+2 0.01265 -0.01245 -0.01685 -0.00636 0.01423 105 7D-2 0.01920 0.00006 0.00715 0.03611 0.00914 106 8D 0 0.00308 -0.00241 -0.00460 -0.00031 -0.00158 107 8D+1 -0.00022 -0.00345 0.00651 0.00092 0.00089 108 8D-1 0.00069 0.00709 0.00069 0.00946 0.00454 109 8D+2 0.00310 -0.00190 -0.00419 -0.00391 0.00330 110 8D-2 0.00401 0.00025 0.00129 0.00587 0.00470 111 6 Cu 1S 0.00002 -0.00189 -0.00087 0.00324 0.00036 112 2S 0.00002 0.04621 -0.03821 0.05886 -0.01496 113 3S 0.00331 1.19235 -0.46806 0.57987 -0.38648 114 4PX 0.01866 -0.00233 -0.02421 0.01884 0.04639 115 4PY 0.00120 -0.00430 0.04453 0.01404 -0.00387 116 4PZ 0.02862 0.00153 0.01413 -0.01264 -0.03002 117 5PX -0.09696 -0.05809 0.23379 -0.08476 -0.28068 118 5PY -0.00697 0.00234 -0.25647 0.01263 0.01614 119 5PZ -0.14788 0.03833 -0.14266 0.05431 0.18195 120 6PX 0.37654 1.31390 0.65304 2.00102 -1.93704 121 6PY 0.00918 -1.55248 -0.83485 1.22628 0.36941 122 6PZ 0.55608 -0.80689 -0.39419 -1.34611 1.24377 123 7D 0 0.01899 0.01441 0.01129 0.00226 0.00538 124 7D+1 -0.00810 0.04089 -0.00756 0.00772 0.01155 125 7D-1 -0.02730 -0.00308 -0.01477 0.02258 -0.01260 126 7D+2 -0.00894 -0.01181 0.02472 -0.00044 -0.00243 127 7D-2 -0.01835 0.00700 0.02468 -0.03437 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91 3S 0.57817 -0.00760 -0.58107 -0.23286 0.26082 92 4PX -0.01197 0.02466 0.03376 0.00770 -0.00006 93 4PY -0.00150 -0.00777 0.00519 -0.01834 0.01309 94 4PZ 0.01855 -0.01391 -0.01958 0.02838 -0.01888 95 5PX 0.06898 -0.13896 -0.19445 -0.00564 0.02263 96 5PY 0.00358 0.03469 -0.02202 0.15327 -0.06747 97 5PZ -0.16297 0.05118 0.10830 -0.13725 0.13164 98 6PX 0.20600 -3.50520 -4.99051 0.92202 -1.90396 99 6PY 0.05208 1.66070 -1.01933 -1.17544 -3.59044 100 6PZ -3.25566 -0.55529 0.47433 0.77392 0.46125 101 7D 0 0.02813 0.00105 -0.00512 0.00537 -0.00184 102 7D+1 0.01311 0.00364 0.01143 -0.03428 0.00911 103 7D-1 -0.00153 -0.00497 0.00462 0.02114 0.00907 104 7D+2 -0.00632 -0.00174 0.00039 0.01688 -0.00648 105 7D-2 0.00141 0.00710 -0.01057 0.00737 -0.00283 106 8D 0 0.00550 -0.00126 -0.00198 0.00320 -0.00130 107 8D+1 0.00134 -0.00020 0.00201 -0.00762 0.00118 108 8D-1 -0.00023 0.00085 -0.00029 0.00258 0.00059 109 8D+2 0.00175 0.00178 0.00139 0.00789 0.00059 110 8D-2 0.00102 -0.00029 -0.00170 0.00009 -0.00041 111 6 Cu 1S 0.00001 0.00000 0.00002 -0.00037 -0.00009 112 2S -0.00015 0.00021 0.00490 -0.05042 0.06339 113 3S -0.00070 0.00517 0.11015 -1.13228 1.61649 114 4PX -0.00472 0.01063 0.00533 0.03692 0.00788 115 4PY -0.00017 0.00041 -0.00174 0.02155 -0.04621 116 4PZ -0.00725 0.01702 0.01580 -0.02276 -0.00315 117 5PX 0.02944 -0.06240 -0.06301 -0.20829 -0.02822 118 5PY 0.00062 -0.00238 0.01060 -0.14918 0.19436 119 5PZ 0.04555 -0.09994 -0.13957 0.12264 0.00906 120 6PX -1.04810 -2.31893 3.20261 1.64210 -4.28442 121 6PY -0.05665 -0.11373 0.20987 -0.52114 0.58526 122 6PZ -1.62184 -3.54566 5.20009 -0.39689 2.71818 123 7D 0 -0.02524 0.00734 0.01518 -0.00456 0.00474 124 7D+1 0.01193 -0.00411 -0.00769 0.02898 -0.00490 125 7D-1 0.01869 0.00407 -0.05079 0.00515 0.00179 126 7D+2 0.01328 -0.00427 -0.00188 -0.03611 0.01327 127 7D-2 0.01306 0.00255 -0.03137 -0.01941 -0.00241 128 8D 0 -0.00610 0.00029 0.00300 -0.00156 0.00083 129 8D+1 0.00294 -0.00004 -0.00187 0.00764 -0.00077 130 8D-1 0.00321 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0.00988 -0.00643 -0.02976 0.01865 0.00466 16 7D+2 0.03193 0.00633 0.04995 -0.04995 -0.01665 17 7D-2 0.00907 -0.00571 0.05283 -0.03721 0.00193 18 8D 0 -0.01437 -0.00516 0.01282 -0.03640 0.00769 19 8D+1 0.00721 0.00243 0.00399 -0.01580 -0.00412 20 8D-1 0.00321 -0.00091 -0.00986 0.01818 0.00443 21 8D+2 0.00818 0.00232 0.01767 -0.04646 -0.00465 22 8D-2 0.00280 -0.00108 0.01732 -0.03394 0.00264 23 2 Cu 1S -0.00026 0.00627 0.00317 -0.00250 0.00302 24 2S 0.00081 0.04612 0.03967 -0.01410 0.01748 25 3S 0.00892 -0.06237 0.72628 -1.48144 -0.20046 26 4PX -0.00471 0.01339 -0.00333 -0.00188 -0.00676 27 4PY -0.06344 0.00685 -0.01029 -0.03762 0.02112 28 4PZ 0.00427 0.03546 0.03359 0.00114 0.09348 29 5PX 0.03657 -0.02070 0.03798 0.12893 0.04531 30 5PY 0.53533 -0.06466 0.09457 0.50962 -0.30450 31 5PZ -0.03401 -0.31512 -0.34030 0.06406 -1.21070 32 6PX -0.00821 0.12345 -0.24853 0.35877 -0.21629 33 6PY -1.00979 0.38985 -1.77691 0.06240 0.67699 34 6PZ -0.18623 -0.17851 0.81731 0.09886 2.30909 35 7D 0 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1.00606 -0.31366 -1.81427 0.05884 -0.57476 56 6PZ -0.12679 0.04891 -0.02180 -0.36671 0.77117 57 7D 0 0.00253 -0.01275 -0.01964 0.02162 -0.04364 58 7D+1 0.00038 -0.04079 0.00509 -0.01049 -0.07132 59 7D-1 -0.01186 -0.00119 -0.01186 -0.01465 0.01031 60 7D+2 0.00124 -0.05435 -0.05884 0.03250 -0.03638 61 7D-2 -0.01517 0.00680 -0.00556 -0.01516 -0.00635 62 8D 0 0.00010 -0.00347 -0.00321 0.00561 -0.00934 63 8D+1 0.00038 -0.01169 0.00069 -0.00322 -0.01606 64 8D-1 -0.00340 0.00007 -0.00057 0.00253 0.00401 65 8D+2 -0.00075 -0.01398 -0.00988 0.01475 -0.00927 66 8D-2 -0.00224 0.00091 -0.00111 0.00232 -0.00133 67 4 Cu 1S -0.00019 0.00043 0.00595 -0.00082 -0.00757 68 2S -0.00399 0.05863 0.07530 -0.04756 -0.07303 69 3S 0.10450 1.40436 1.20584 -1.33603 -1.51553 70 4PX -0.00276 0.02991 -0.00445 0.01673 -0.02916 71 4PY -0.03195 -0.00187 0.03825 -0.00820 0.00728 72 4PZ 0.00282 0.04551 0.00220 0.00280 -0.00575 73 5PX 0.03470 -0.22631 0.05360 -0.15357 0.33693 74 5PY 0.21831 0.03592 -0.30288 0.05669 -0.04149 75 5PZ -0.00516 -0.25618 0.03389 -0.10412 0.05504 76 6PX -0.79132 0.64853 0.20214 -0.24988 -1.85849 77 6PY -2.79917 -0.73513 1.91698 0.35040 -0.12729 78 6PZ 0.94835 2.10332 0.70368 0.12936 -1.18271 79 7D 0 0.00772 -0.06525 0.01625 0.00386 -0.03074 80 7D+1 -0.01011 -0.04566 -0.03908 0.02494 0.05516 81 7D-1 -0.04802 -0.00936 0.04273 0.00818 -0.00968 82 7D+2 0.01265 -0.05128 -0.01179 0.00560 0.01667 83 7D-2 0.06315 0.00339 -0.03712 -0.03028 0.00755 84 8D 0 0.00151 -0.01816 0.00618 -0.00306 -0.00788 85 8D+1 -0.00310 -0.01199 -0.01175 0.00880 0.01789 86 8D-1 -0.01275 -0.00314 0.00799 0.00169 -0.00274 87 8D+2 0.00451 -0.01586 -0.00336 0.00246 0.00557 88 8D-2 0.02072 0.00297 -0.00896 -0.01345 0.00293 89 5 Cu 1S 0.00020 -0.00070 0.00595 -0.00080 0.00765 90 2S 0.00374 -0.06174 0.07257 -0.04693 0.07356 91 3S -0.11493 -1.43654 1.13023 -1.30625 1.51147 92 4PX 0.00278 0.02945 -0.00364 0.00457 0.00724 93 4PY 0.03219 0.00293 0.03824 -0.00873 -0.00863 94 4PZ -0.00237 0.04490 0.00350 -0.01604 -0.02834 95 5PX -0.01319 -0.14052 -0.00549 0.02943 -0.09366 96 5PY -0.21923 -0.03934 -0.30656 0.06451 0.05836 97 5PZ 0.03684 -0.30182 -0.06231 0.17727 0.32616 98 6PX 1.09225 1.64643 -0.52911 -0.22429 -0.31744 99 6PY 2.80819 0.76500 1.90831 0.34389 0.01309 100 6PZ -0.45517 1.42226 -0.49333 0.14775 -2.17521 101 7D 0 -0.00366 0.05124 -0.03654 0.01684 -0.05587 102 7D+1 0.00861 0.05399 -0.00665 0.01720 -0.01051 103 7D-1 0.03740 0.00715 0.01423 0.02598 -0.00084 104 7D+2 -0.01447 0.05957 0.02475 -0.00313 0.03376 105 7D-2 -0.07035 -0.00123 -0.05324 -0.01901 -0.01092 106 8D 0 -0.00197 0.01479 -0.01122 0.00724 -0.01773 107 8D+1 0.00335 0.01388 -0.00163 0.00295 -0.00465 108 8D-1 0.01345 0.00370 0.00430 0.01219 0.00030 109 8D+2 -0.00434 0.01763 0.00815 -0.00414 0.00938 110 8D-2 -0.02028 -0.00184 -0.01070 -0.00708 -0.00347 111 6 Cu 1S 0.00001 0.00008 -0.00356 0.00723 -0.00005 112 2S 0.00021 0.00145 -0.06210 0.03859 -0.00016 113 3S 0.00564 0.03038 -1.34951 -0.28554 0.01149 114 4PX -0.01571 -0.03901 0.03005 -0.00372 -0.02858 115 4PY -0.00080 -0.00230 0.01316 0.04447 -0.00141 116 4PZ -0.02434 -0.05832 -0.02191 0.00102 -0.04395 117 5PX 0.11192 0.37413 -0.21438 0.13612 0.37097 118 5PY 0.00563 0.02109 -0.08691 -0.57648 0.01759 119 5PZ 0.17451 0.56253 0.16140 -0.07048 0.57169 120 6PX -1.01541 -1.00694 2.65345 -0.25698 -1.10008 121 6PY -0.05143 -0.07500 0.96869 0.79257 -0.05702 122 6PZ -1.55942 -1.42640 -1.80392 0.14405 -1.68733 123 7D 0 0.06320 -0.00916 0.02494 -0.01462 0.02387 124 7D+1 -0.03363 0.00471 0.02751 0.00444 -0.01136 125 7D-1 0.02243 -0.01417 -0.03930 -0.03045 -0.02029 126 7D+2 -0.03774 0.00549 0.01472 -0.03309 -0.01225 127 7D-2 0.01172 -0.01060 0.06377 0.04429 -0.01453 128 8D 0 0.01939 -0.00350 0.00628 -0.00466 0.00712 129 8D+1 -0.01030 0.00199 0.00891 0.00783 -0.00323 130 8D-1 0.00641 -0.00792 -0.01213 -0.00796 -0.00898 131 8D+2 -0.01154 0.00239 0.00175 -0.01600 -0.00351 132 8D-2 0.00331 -0.00557 0.01923 0.01137 -0.00622 133 7 Cu 1S 0.00002 -0.00028 0.01063 -0.00162 0.00006 134 2S 0.00020 -0.00273 0.10119 -0.01741 0.00042 135 3S -0.00084 0.00262 -0.61028 -1.03315 0.00127 136 4PX -0.04234 -0.03583 -0.00767 0.02779 0.03158 137 4PY -0.00236 -0.00097 -0.02603 -0.06766 0.00172 138 4PZ -0.06524 -0.05540 0.00412 -0.01549 0.04885 139 5PX 0.35762 0.35023 -0.01455 -0.40978 -0.41013 140 5PY 0.01978 0.01388 0.04182 0.93116 -0.02283 141 5PZ 0.55147 0.53731 0.02559 0.23051 -0.63355 142 6PX 0.22023 -0.27995 0.43192 0.31147 0.72670 143 6PY 0.00594 0.00838 -0.83989 -1.67248 0.04054 144 6PZ 0.32659 -0.40083 -0.26031 -0.14060 1.12041 145 7D 0 -0.00025 0.01739 -0.02948 -0.00638 0.02749 146 7D+1 0.00023 -0.00958 -0.01995 0.00066 -0.01278 147 7D-1 -0.00115 0.02246 0.01996 -0.03405 -0.02425 148 7D+2 0.00021 -0.01047 -0.03196 -0.01585 -0.01411 149 7D-2 -0.00086 0.01505 -0.03446 0.05080 -0.01720 150 8D 0 0.00157 0.00219 -0.00065 0.00200 0.00241 151 8D+1 -0.00066 -0.00136 -0.00055 0.00509 -0.00099 152 8D-1 -0.00240 0.00431 0.00354 -0.01154 -0.00466 153 8D+2 -0.00076 -0.00149 -0.00032 -0.00253 -0.00105 154 8D-2 -0.00166 0.00288 -0.00525 0.01784 -0.00316 155 8 Cu 1S 0.00002 0.00007 -0.00400 -0.00684 -0.00008 156 2S 0.00023 0.00018 -0.01612 -0.02874 -0.00050 157 3S 0.00150 -0.00313 -0.13903 0.73580 -0.00720 158 4PX 0.04267 -0.03658 -0.05489 -0.03297 0.03967 159 4PY 0.00215 0.00040 -0.10350 -0.02990 0.00193 160 4PZ 0.06589 -0.05927 0.03711 0.02249 0.06080 161 5PX -0.35091 0.34879 0.53188 0.47492 -0.50783 162 5PY -0.01765 -0.00219 0.96352 0.22243 -0.02352 163 5PZ -0.54109 0.56428 -0.35852 -0.31682 -0.77767 164 6PX 0.23529 -0.44855 -0.66800 -0.41167 0.84854 165 6PY 0.00973 0.00875 -1.16923 -0.98453 0.04353 166 6PZ 0.36254 -0.73033 0.44958 0.30339 1.30886 167 7D 0 0.00348 0.02005 0.00803 0.00614 0.03559 168 7D+1 -0.00122 -0.00995 -0.00446 -0.01964 -0.02032 169 7D-1 -0.00624 -0.01539 -0.00803 0.00266 0.03673 170 7D+2 -0.00147 -0.01108 0.01549 0.02865 -0.02288 171 7D-2 -0.00416 -0.01125 0.01291 -0.00258 0.02253 172 8D 0 -0.00062 0.00447 0.00287 -0.00129 0.00338 173 8D+1 0.00058 -0.00223 0.00103 -0.00916 -0.00205 174 8D-1 -0.00375 -0.00432 0.00086 -0.00166 0.00633 175 8D+2 0.00061 -0.00235 0.00383 0.00579 -0.00232 176 8D-2 -0.00238 -0.00295 -0.00106 0.00244 0.00404 177 9 C 1S -0.00007 0.00109 -0.04498 0.06027 -0.00016 178 2S 0.00017 -0.00239 0.10043 -0.12708 0.00012 179 3S 0.00086 -0.01425 0.57501 -1.04179 0.00388 180 4PX 0.03681 -0.05853 -0.02472 0.05624 -0.05434 181 4PY 0.00212 -0.00505 0.06893 -0.08532 -0.00306 182 4PZ 0.05703 -0.09167 0.01129 -0.03340 -0.08347 183 5PX 0.01287 -0.06619 0.00037 0.45167 -0.02252 184 5PY 0.00189 -0.00647 0.04007 -1.20250 -0.00144 185 5PZ 0.02054 -0.10319 -0.00427 -0.25380 -0.03392 186 10 O 1S 0.00001 -0.00013 0.00753 0.02214 0.00007 187 2S -0.00009 0.00042 -0.01945 -0.00755 -0.00014 188 3S 0.00030 0.00091 -0.07680 -0.50833 -0.00093 189 4PX -0.03444 0.03763 0.03131 -0.00836 0.02527 190 4PY -0.00183 0.00313 -0.05152 -0.03922 0.00106 191 4PZ -0.05315 0.05948 -0.01668 0.00665 0.03849 192 5PX -0.01614 0.02958 0.02546 -0.03430 0.01567 193 5PY -0.00097 0.00341 -0.07545 0.05438 0.00040 194 5PZ -0.02486 0.04680 -0.01254 0.02134 0.02351 126 127 128 129 130 V V V V V EIGENVALUES -- 0.20556 0.21586 0.23059 0.24151 0.25395 1 1 Cu 1S -0.00035 -0.04381 -0.03407 0.00001 0.01350 2 2S -0.00318 -0.31994 -0.27389 -0.00020 0.14274 3 3S 0.00145 2.84583 0.49689 -0.03063 2.87555 4 4PX -0.03415 -0.03480 0.04373 -0.00776 -0.05710 5 4PY -0.00223 -0.07505 -0.03410 -0.00013 -0.04850 6 4PZ -0.05216 0.02572 -0.02709 -0.01221 0.03937 7 5PX 0.49179 0.99862 -0.03830 0.03042 1.38774 8 5PY 0.02625 0.22160 -1.01518 -0.01180 1.88286 9 5PZ 0.74567 -0.66488 0.05711 0.04708 -0.97284 10 6PX -0.75248 -2.04091 -0.62435 -0.34595 -1.65366 11 6PY -0.04151 0.20232 1.01746 -0.02096 0.57321 12 6PZ -1.12407 1.32551 0.37300 -0.54189 1.09693 13 7D 0 -0.06223 0.01673 0.00345 0.02300 0.01411 14 7D+1 0.03205 0.02652 -0.01472 -0.01195 0.05772 15 7D-1 0.00335 -0.00740 -0.00532 -0.00138 -0.00061 16 7D+2 0.03593 0.00298 0.01806 -0.01311 -0.02549 17 7D-2 0.00492 0.01444 0.00999 -0.00203 0.00316 18 8D 0 -0.01670 -0.01979 -0.01649 0.01783 -0.00224 19 8D+1 0.00861 -0.00430 -0.00568 -0.00926 0.01836 20 8D-1 -0.00091 0.00270 0.00988 0.00177 -0.01182 21 8D+2 0.00953 -0.03015 -0.02242 -0.01036 -0.02058 22 8D-2 0.00008 -0.00754 -0.01787 0.00026 0.01702 23 2 Cu 1S 0.00067 0.00989 -0.00762 -0.01675 0.00526 24 2S -0.00293 0.04914 -0.01417 -0.04741 0.00406 25 3S -0.58483 -1.91098 -0.14412 3.11671 -2.26102 26 4PX -0.01276 -0.01074 -0.00209 0.03194 -0.01366 27 4PY -0.06475 0.03290 0.01749 -0.00070 -0.02480 28 4PZ 0.02048 -0.01061 0.02500 -0.03481 0.00034 29 5PX 0.26518 0.43547 0.05806 -1.18812 0.53353 30 5PY 1.04068 -0.26746 -0.03803 0.02075 0.88313 31 5PZ -0.28472 0.34299 -0.62505 0.81971 0.12393 32 6PX -0.14440 0.69745 -0.02441 -0.07505 -0.04565 33 6PY -2.09522 -0.35757 -0.92802 0.13942 -1.82274 34 6PZ 0.68895 -0.64409 1.03905 -2.32042 0.18387 35 7D 0 0.00568 0.02816 -0.05379 0.00689 0.03365 36 7D+1 0.01889 -0.04298 0.07039 -0.06362 -0.00835 37 7D-1 0.01637 0.01144 -0.00931 0.02076 -0.10051 38 7D+2 -0.01434 0.00031 -0.05476 0.05753 0.00431 39 7D-2 -0.08751 0.01621 0.01425 -0.01190 -0.05982 40 8D 0 0.00414 0.02802 -0.00728 -0.00374 0.01897 41 8D+1 0.00440 -0.01783 0.02111 -0.02849 -0.00946 42 8D-1 -0.00508 -0.00039 -0.01214 0.00489 -0.00273 43 8D+2 -0.00386 0.02035 0.00103 0.03334 -0.00254 44 8D-2 -0.02114 -0.00974 -0.01015 -0.00254 -0.02883 45 3 Cu 1S -0.00051 0.00998 -0.00722 0.01669 0.00605 46 2S 0.00399 0.04936 -0.01174 0.04740 0.01008 47 3S 0.57213 -1.91514 -0.13734 -3.09098 -2.15763 48 4PX 0.02204 0.00356 -0.02410 -0.04461 -0.00549 49 4PY 0.06593 0.03299 0.01605 0.00014 -0.02536 50 4PZ -0.00638 0.01242 -0.00952 0.01492 0.01118 51 5PX -0.33795 -0.11644 0.59556 1.23114 0.08556 52 5PY -1.05068 -0.28371 -0.00458 -0.02101 0.88188 53 5PZ 0.17171 -0.52213 0.20783 -0.74614 -0.52941 54 6PX 0.63392 0.85883 -0.92593 -2.08241 -0.13724 55 6PY 2.11221 -0.37293 -0.98401 -0.24290 -1.86389 56 6PZ 0.04714 -0.36344 -0.35297 -0.99556 0.07457 57 7D 0 0.00514 -0.03270 0.02014 0.00125 -0.01744 58 7D+1 -0.02196 -0.00929 0.03302 0.05867 0.01002 59 7D-1 -0.07369 -0.01979 -0.01070 -0.00390 0.09698 60 7D+2 0.01150 0.03763 -0.09722 -0.06349 0.02136 61 7D-2 0.04998 -0.00289 0.00970 0.02242 0.07005 62 8D 0 0.00270 -0.00452 0.01497 -0.00647 -0.01442 63 8D+1 -0.00660 -0.00149 0.00839 0.03369 0.00644 64 8D-1 -0.02121 0.01073 0.01526 -0.00121 0.02776 65 8D+2 0.00202 0.03847 -0.01357 -0.02785 0.01498 66 8D-2 0.00371 -0.00137 0.00655 0.00546 -0.00806 67 4 Cu 1S 0.00235 0.01445 0.01002 -0.01114 0.00374 68 2S 0.01009 0.09006 0.03404 -0.02172 -0.02019 69 3S -0.67730 1.02139 -0.31972 2.92126 -3.18818 70 4PX -0.00457 0.01295 -0.04203 -0.06429 0.02182 71 4PY -0.06470 0.00932 0.03544 -0.02033 -0.01368 72 4PZ -0.00094 -0.04767 0.04405 0.06713 0.01518 73 5PX -0.01772 -0.41459 0.81556 1.65294 -0.61116 74 5PY 0.89545 -0.16150 -0.61792 0.35953 0.78202 75 5PZ 0.00835 0.82048 -0.77518 -1.34991 -0.48683 76 6PX -0.24725 0.81020 -0.93362 -1.94669 -0.28810 77 6PY -2.04923 0.14418 1.35948 -0.80025 1.49217 78 6PZ -0.46037 -0.86911 1.36189 3.53695 -0.62412 79 7D 0 -0.01109 0.00366 -0.00382 -0.02811 0.00974 80 7D+1 0.02297 -0.02380 -0.01529 -0.04636 0.01520 81 7D-1 0.04973 -0.01707 -0.02705 0.02340 0.08355 82 7D+2 -0.01445 -0.03411 0.03305 0.04359 -0.00536 83 7D-2 -0.03087 -0.00233 -0.01854 -0.00056 -0.01776 84 8D 0 -0.00297 0.01733 -0.00970 -0.01801 0.01647 85 8D+1 0.00716 -0.00883 0.00316 -0.01973 -0.00420 86 8D-1 0.01753 -0.00439 -0.00487 0.01095 0.03980 87 8D+2 -0.00509 -0.01409 0.02164 0.03626 0.00231 88 8D-2 -0.00440 -0.00199 -0.00946 -0.00012 -0.01774 89 5 Cu 1S -0.00220 0.01449 0.00979 0.01114 0.00285 90 2S -0.00907 0.09019 0.03307 0.02196 -0.02497 91 3S 0.69607 0.99897 -0.31879 -2.89183 -3.15578 92 4PX -0.00052 0.04862 -0.05847 0.08696 -0.00472 93 4PY 0.06499 0.01010 0.03456 0.02151 -0.01250 94 4PZ -0.00751 0.00713 0.01853 -0.03218 -0.02643 95 5PX 0.03306 -0.91263 1.05857 -1.89089 0.18238 96 5PY -0.90211 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-0.05288 -0.11651 23 2 Cu 1S 0.00355 -0.02615 0.06176 0.10743 0.04051 24 2S 0.02141 -0.09673 0.12749 0.18407 0.07262 25 3S -0.31356 -0.33735 -1.40383 -3.70156 -1.23568 26 4PX 0.00335 -0.01232 0.00096 0.00107 -0.00523 27 4PY 0.00757 -0.00423 0.00591 -0.00396 -0.00416 28 4PZ 0.00164 -0.00447 0.00506 -0.00569 0.00153 29 5PX -0.07010 0.21209 0.31463 0.72450 0.25621 30 5PY 0.07963 0.04563 -0.19301 -0.04892 0.09528 31 5PZ 0.00877 -0.01868 -0.01088 0.07674 -0.07513 32 6PX -0.03293 -0.35838 0.49586 0.86185 0.25662 33 6PY 0.77884 -0.49163 -0.25102 0.00781 -0.68863 34 6PZ 0.12650 -0.14695 0.16617 -0.18736 0.06048 35 7D 0 -0.02249 0.08221 -0.10754 0.02706 0.02009 36 7D+1 -0.00651 -0.09216 0.09251 -0.01553 0.04128 37 7D-1 0.00656 -0.01107 0.01167 -0.01089 0.02605 38 7D+2 -0.05285 -0.17170 0.02557 0.10077 -0.01020 39 7D-2 0.02296 -0.01248 -0.06558 0.01661 0.04444 40 8D 0 0.02512 -0.10666 0.17470 -0.02170 -0.01877 41 8D+1 0.00863 0.13535 -0.13016 0.03607 -0.04563 42 8D-1 -0.01330 0.01058 -0.02129 0.01551 -0.03805 43 8D+2 0.07757 0.22923 -0.05598 -0.18734 0.00862 44 8D-2 -0.03001 0.00931 0.09030 -0.00844 -0.05080 45 3 Cu 1S 0.00391 -0.02630 0.05968 -0.11041 0.03836 46 2S 0.02215 -0.09697 0.12354 -0.18987 0.06918 47 3S -0.32211 -0.33220 -1.33253 3.77296 -1.16065 48 4PX -0.00038 -0.00077 -0.00452 -0.00557 -0.00346 49 4PY 0.00741 -0.00367 0.00574 0.00349 -0.00404 50 4PZ -0.00402 0.01317 -0.00308 -0.00165 0.00426 51 5PX -0.03815 0.10146 0.13973 -0.23420 0.16568 52 5PY 0.08097 0.04050 -0.20080 0.07875 0.09261 53 5PZ 0.05440 -0.18664 -0.26276 0.70527 -0.19303 54 6PX -0.15327 0.00572 0.04556 -0.52887 0.05880 55 6PY 0.77113 -0.47135 -0.27418 0.02581 -0.69425 56 6PZ -0.05889 0.41058 -0.49450 0.72751 -0.21261 57 7D 0 -0.03469 -0.20443 0.09886 -0.05861 0.01699 58 7D+1 0.00158 0.05419 -0.01544 0.03130 0.04666 59 7D-1 -0.02853 0.00130 0.05841 0.00305 -0.04930 60 7D+2 -0.04358 -0.00681 -0.09954 -0.08143 -0.00602 61 7D-2 0.00079 0.00684 -0.04441 -0.01705 -0.00381 62 8D 0 0.05244 0.27931 -0.15916 0.10989 -0.02104 63 8D+1 -0.00805 -0.06234 0.04327 -0.08212 -0.04970 64 8D-1 0.03966 0.00748 -0.07874 0.01150 0.06006 65 8D+2 0.05840 0.00630 0.14506 0.13396 0.00773 66 8D-2 0.00312 -0.00803 0.06734 0.01710 0.01197 67 4 Cu 1S 0.02055 0.01176 0.05660 0.15437 -0.01251 68 2S 0.02636 0.02276 0.10625 0.23918 -0.02184 69 3S -0.44980 -0.73389 -1.37121 -4.91638 0.19321 70 4PX 0.00086 0.00477 -0.00108 0.01045 -0.00154 71 4PY -0.00037 -0.00082 -0.00454 -0.00434 0.00003 72 4PZ 0.00070 0.00376 0.00751 0.00424 -0.00018 73 5PX -0.00056 0.23145 -0.39921 -0.88665 0.05899 74 5PY 0.14659 -0.08618 0.06677 0.14390 0.05917 75 5PZ -0.02197 -0.33708 -0.13149 -0.41575 -0.01830 76 6PX -0.20162 0.58959 -0.46917 -1.15105 0.03293 77 6PY -0.30945 0.44777 0.30198 -0.18897 0.57338 78 6PZ 0.24073 -0.71647 0.13291 0.19633 -0.07235 79 7D 0 -0.01387 0.04359 -0.20287 0.07822 -0.02743 80 7D+1 -0.01515 -0.08411 0.05110 -0.03771 0.07778 81 7D-1 0.00563 -0.04815 -0.11414 0.00733 0.05185 82 7D+2 -0.04747 -0.18827 0.01160 0.15936 -0.01866 83 7D-2 0.02782 -0.01721 0.02393 0.02394 0.03707 84 8D 0 0.01735 -0.07448 0.30816 -0.11723 0.04401 85 8D+1 0.02593 0.11445 -0.08769 0.05695 -0.11204 86 8D-1 0.00247 0.05911 0.16851 -0.00954 -0.06242 87 8D+2 0.06199 0.26507 -0.02405 -0.25367 0.02664 88 8D-2 -0.01725 0.00341 -0.04833 -0.02663 -0.04053 89 5 Cu 1S 0.02037 0.01153 0.05342 -0.15496 -0.01543 90 2S 0.02577 0.02255 0.10110 -0.24014 -0.02652 91 3S -0.45690 -0.71668 -1.27404 4.93469 0.28560 92 4PX -0.00034 -0.00147 -0.00715 -0.00027 -0.00044 93 4PY -0.00052 -0.00111 -0.00472 0.00510 0.00004 94 4PZ -0.00117 -0.00570 -0.00170 0.01123 0.00160 95 5PX 0.01608 0.40243 -0.04582 -0.01948 0.03897 96 5PY 0.14791 -0.07621 0.07892 -0.19723 0.05647 97 5PZ 0.00503 -0.07400 0.39513 -0.97931 -0.06626 98 6PX -0.29020 0.86976 -0.30290 0.63444 0.08216 99 6PY -0.31830 0.46212 0.30777 0.14608 0.56164 100 6PZ 0.10173 -0.26668 0.33722 -0.98590 -0.04766 101 7D 0 -0.03805 -0.20279 0.08861 -0.07660 0.04639 102 7D+1 -0.00099 0.03872 -0.10564 0.03539 0.04505 103 7D-1 -0.03269 0.01798 0.02148 0.01363 -0.05329 104 7D+2 -0.03071 -0.04986 -0.16975 -0.16069 -0.05763 105 7D-2 0.00422 0.03559 0.09865 -0.01395 -0.03361 106 8D 0 0.05552 0.28446 -0.14668 0.12509 -0.06646 107 8D+1 0.00556 -0.06617 0.15569 -0.05888 -0.06144 108 8D-1 0.02178 -0.00362 -0.02049 -0.01028 0.06035 109 8D+2 0.03827 0.06142 0.25739 0.24918 0.08777 110 8D-2 -0.00666 -0.05173 -0.15061 0.01941 0.04280 111 6 Cu 1S -0.01629 0.01098 -0.15699 0.00185 -0.00456 112 2S -0.05472 0.00715 -0.26359 0.00277 -0.00202 113 3S -0.51859 -1.11487 5.37182 -0.07789 0.69207 114 4PX -0.00404 0.00007 0.00718 -0.00596 -0.00030 115 4PY -0.01578 -0.00641 0.00812 -0.00046 0.00049 116 4PZ 0.00314 0.00017 -0.00502 -0.00894 0.00005 117 5PX 0.04344 0.25414 -0.51825 0.04798 -0.05227 118 5PY 0.24644 0.00539 -0.77687 0.01318 -0.06356 119 5PZ -0.03642 -0.16536 0.36164 0.05874 0.03759 120 6PX -0.32233 0.70948 -0.07764 -0.16604 0.79635 121 6PY -0.46838 -0.36666 -0.89484 0.00126 -0.25892 122 6PZ 0.22516 -0.44493 0.07358 -0.25428 -0.51100 123 7D 0 0.04045 0.12731 -0.00550 0.16515 -0.01483 124 7D+1 -0.00055 0.04120 0.03439 -0.08730 -0.08153 125 7D-1 0.00626 0.05053 0.00625 0.03983 -0.05461 126 7D+2 0.07086 0.18920 -0.04471 -0.09650 0.03591 127 7D-2 -0.00272 -0.05545 -0.01001 0.01703 0.08190 128 8D 0 -0.05191 -0.17430 -0.00992 -0.25655 0.01805 129 8D+1 -0.00298 -0.04592 -0.08602 0.13581 0.10725 130 8D-1 -0.01149 -0.06335 -0.00934 -0.05236 0.07373 131 8D+2 -0.08812 -0.26756 0.06664 0.14941 -0.04825 132 8D-2 0.00878 0.06699 0.01241 -0.02058 -0.11096 133 7 Cu 1S -0.01955 -0.11648 -0.03294 0.00019 0.01716 134 2S -0.02999 -0.22097 -0.07616 -0.00001 0.02944 135 3S 0.11396 2.48534 0.20966 -0.01399 -0.73198 136 4PX -0.00433 -0.00139 0.00799 -0.00001 0.00332 137 4PY 0.00703 -0.00463 0.00360 0.00016 -0.00422 138 4PZ 0.00254 0.00101 -0.00534 0.00005 -0.00200 139 5PX 0.08561 0.47679 -0.11443 -0.15371 -0.07511 140 5PY 0.05541 0.31258 0.12899 -0.01322 0.03422 141 5PZ -0.05648 -0.32094 0.06661 -0.23115 0.04497 142 6PX -0.10051 -0.08429 0.17002 0.10708 -0.18816 143 6PY 0.08730 0.44180 0.29138 0.00258 -0.07013 144 6PZ 0.06115 0.03793 -0.11673 0.16627 0.12721 145 7D 0 0.01410 0.02129 0.09758 -0.17068 0.02532 146 7D+1 -0.01786 -0.04300 0.02234 0.08846 -0.02586 147 7D-1 0.01669 -0.04640 0.00890 -0.02168 0.02307 148 7D+2 0.04207 0.06939 0.15444 0.09743 0.07338 149 7D-2 -0.02248 0.07605 0.00315 -0.00711 -0.03034 150 8D 0 -0.01538 -0.03653 -0.14706 0.25644 -0.03769 151 8D+1 0.01557 0.02633 -0.04041 -0.13218 0.02817 152 8D-1 -0.02900 0.04097 -0.01497 0.02570 -0.02451 153 8D+2 -0.04363 -0.08173 -0.22694 -0.14613 -0.09895 154 8D-2 0.04105 -0.07077 -0.00253 0.00624 0.03031 155 8 Cu 1S -0.02938 -0.07809 0.05811 -0.00129 0.00537 156 2S -0.06115 -0.14913 0.07001 -0.00199 0.01673 157 3S 0.22083 1.98302 -2.10631 0.03693 -0.32966 158 4PX 0.00173 -0.00541 -0.00005 -0.00072 0.00394 159 4PY -0.00090 -0.00147 -0.01668 0.00020 -0.00402 160 4PZ -0.00110 0.00351 0.00061 -0.00108 -0.00241 161 5PX 0.03085 0.35665 -0.44986 -0.07546 -0.07965 162 5PY -0.01863 -0.27047 0.32007 -0.00929 0.05449 163 5PZ -0.01903 -0.22293 0.27961 -0.13281 0.04746 164 6PX 0.22846 0.06526 -0.09970 -0.00011 -0.01018 165 6PY 0.15737 -0.06898 0.26055 -0.00457 0.20284 166 6PZ -0.15184 -0.04133 0.05864 -0.01302 0.00522 167 7D 0 0.00625 0.03621 0.11084 -0.15384 -0.01160 168 7D+1 -0.00772 0.02398 0.00300 0.08378 -0.02313 169 7D-1 0.01686 0.02725 -0.01144 -0.08357 0.05834 170 7D+2 0.01958 0.04343 0.19146 0.09221 0.01203 171 7D-2 -0.02485 -0.03587 0.03698 -0.04674 -0.09266 172 8D 0 -0.01065 -0.05809 -0.15374 0.21811 0.01335 173 8D+1 0.00064 -0.05282 0.01772 -0.11880 0.02885 174 8D-1 -0.01550 -0.02107 -0.00663 0.10843 -0.08267 175 8D+2 -0.02071 -0.05461 -0.28765 -0.12973 -0.01905 176 8D-2 0.02215 0.02336 -0.01769 0.05910 0.13070 177 9 C 1S 0.03718 0.01226 -0.01826 -0.00016 0.05194 178 2S -0.17669 -0.09732 0.09174 -0.00584 0.36106 179 3S -2.23208 0.38616 0.24643 0.00183 -0.27066 180 4PX -0.32675 0.08367 0.00468 -0.03216 -0.12448 181 4PY 0.98864 -0.30598 -0.08785 -0.00382 0.30063 182 4PZ 0.17513 -0.04333 -0.00039 -0.05195 0.06898 183 5PX 0.14210 -0.04369 -0.14131 0.11756 0.18761 184 5PY -0.53053 0.10506 0.30348 0.01095 -0.59052 185 5PZ -0.07339 0.02405 0.08377 0.17932 -0.09822 186 10 O 1S -0.09061 0.01471 0.00172 -0.00019 0.00978 187 2S 0.25914 -0.02802 -0.00970 0.00000 0.05946 188 3S 0.83262 -0.19311 0.04200 0.00221 -0.27354 189 4PX -0.08179 -0.18173 -0.23158 0.12764 -0.32208 190 4PY 0.08578 -0.09025 -0.22207 0.00344 0.71029 191 4PZ 0.04886 0.12097 0.16151 0.18246 0.18580 192 5PX -0.39667 0.34656 0.38041 -0.19630 0.44635 193 5PY 1.33489 -0.19299 0.17784 -0.00476 -0.94496 194 5PZ 0.21022 -0.21733 -0.25816 -0.28036 -0.25929 146 147 148 149 150 V V V V V EIGENVALUES -- 0.68515 0.69009 0.69414 0.72279 0.73871 1 1 Cu 1S 0.03435 -0.02102 -0.00026 0.00267 -0.00033 2 2S 0.06795 0.00784 -0.00136 0.00225 -0.00074 3 3S 1.65773 0.45734 -0.01615 -1.74811 0.03842 4 4PX 0.00536 0.00278 -0.00679 -0.01194 -0.00039 5 4PY -0.00559 0.02605 -0.00073 0.00648 -0.00045 6 4PZ -0.00341 -0.00292 -0.01019 0.00760 -0.00190 7 5PX -0.04937 -0.15760 0.19465 0.26821 0.16021 8 5PY 0.33334 0.13456 0.00637 -0.08440 0.01959 9 5PZ 0.02155 0.10798 0.29447 -0.17656 0.29576 10 6PX -0.46713 0.49315 -0.26101 0.13430 -0.20973 11 6PY 0.57310 -0.02058 -0.01322 0.04364 0.00580 12 6PZ 0.28015 -0.32926 -0.39138 -0.08882 -0.32805 13 7D 0 0.07162 0.02687 0.06863 -0.07776 -0.14473 14 7D+1 0.15951 0.09684 -0.02968 -0.19444 0.07376 15 7D-1 0.01052 -0.04618 -0.16663 -0.08730 0.02178 16 7D+2 -0.01876 -0.04609 -0.02827 0.02758 0.08203 17 7D-2 -0.00727 0.06722 -0.11207 0.12275 0.02013 18 8D 0 -0.10738 -0.05518 -0.11636 0.13473 0.22684 19 8D+1 -0.23718 -0.15901 0.05296 0.35328 -0.11553 20 8D-1 -0.02328 0.05854 0.22760 0.14378 -0.03336 21 8D+2 0.02585 0.05512 0.05172 -0.06336 -0.12945 22 8D-2 0.02233 -0.08782 0.15342 -0.20131 -0.03132 23 2 Cu 1S 0.02338 -0.00145 0.06158 -0.06298 0.03680 24 2S 0.04154 -0.02945 0.10185 -0.10076 0.06532 25 3S -0.66694 -0.85067 -1.51384 1.43324 -0.51711 26 4PX -0.00915 -0.00674 -0.00369 0.00979 -0.00060 27 4PY 0.00184 -0.00994 0.00848 -0.00075 0.00645 28 4PZ -0.00255 0.00068 -0.00236 0.00083 -0.00092 29 5PX 0.13103 0.23916 0.33941 -0.45678 0.09133 30 5PY 0.02046 -0.15225 0.00906 0.05611 -0.18759 31 5PZ 0.13870 0.03416 0.10285 0.09956 0.10426 32 6PX 0.25848 0.05000 0.32708 -0.29932 0.10620 33 6PY -0.31513 0.24870 -0.15222 -0.08287 0.02820 34 6PZ -0.07887 0.13037 -0.05204 0.02076 -0.03526 35 7D 0 -0.14858 -0.01633 0.01732 -0.01842 0.03181 36 7D+1 -0.20007 -0.04631 0.00366 0.03732 -0.03137 37 7D-1 -0.00939 0.01600 0.08886 0.26052 -0.01458 38 7D+2 0.02081 0.01647 0.00770 0.00011 0.04093 39 7D-2 -0.04241 0.09701 -0.16021 -0.03219 0.16709 40 8D 0 0.22137 0.03337 -0.01345 0.01424 -0.04372 41 8D+1 0.26296 0.06170 -0.00629 -0.07250 0.04086 42 8D-1 0.01526 -0.00299 -0.14294 -0.43074 0.04074 43 8D+2 -0.01300 -0.02438 -0.02267 0.01691 -0.05901 44 8D-2 0.05127 -0.11249 0.21237 0.06143 -0.22252 45 3 Cu 1S 0.02249 -0.00359 -0.06255 -0.06317 -0.03978 46 2S 0.03999 -0.03321 -0.10228 -0.10122 -0.06954 47 3S -0.63632 -0.80629 1.56878 1.43251 0.57366 48 4PX -0.00151 -0.00309 -0.00020 0.00315 -0.00017 49 4PY 0.00221 -0.01010 -0.00838 -0.00097 -0.00690 50 4PZ 0.00926 0.00625 -0.00443 -0.00913 -0.00126 51 5PX -0.07473 0.07144 -0.05102 -0.27809 0.03609 52 5PY 0.00983 -0.15979 0.01321 0.06387 0.19657 53 5PZ -0.17024 -0.21507 0.36715 0.37282 0.13414 54 6PX 0.18195 -0.11406 -0.18721 -0.13656 -0.08412 55 6PY -0.31697 0.24737 0.15360 -0.07568 -0.02374 56 6PZ -0.18367 -0.10414 0.27865 0.27083 0.08559 57 7D 0 -0.07877 -0.00543 0.00671 0.03504 -0.01083 58 7D+1 -0.23759 -0.04631 -0.01085 0.02672 0.01712 59 7D-1 0.02729 -0.09995 -0.10795 -0.07426 0.14699 60 7D+2 -0.02238 0.01688 -0.02084 -0.00912 -0.06269 61 7D-2 -0.01973 0.02829 0.14361 -0.25128 -0.08318 62 8D 0 0.10738 0.00467 0.00424 -0.04768 0.01658 63 8D+1 0.32344 0.07109 0.00511 -0.06826 -0.02546 64 8D-1 -0.03118 0.11050 0.13454 0.11548 -0.18740 65 8D+2 0.05685 -0.01413 0.02909 0.01759 0.08569 66 8D-2 0.02347 -0.04740 -0.21331 0.41785 0.12968 67 4 Cu 1S -0.03071 0.01358 0.04131 0.03426 0.00871 68 2S -0.08652 0.01171 0.08900 0.03721 0.03244 69 3S -0.78570 -0.90358 -0.89408 -1.81335 0.19465 70 4PX 0.01302 0.00781 -0.00494 0.00835 -0.00732 71 4PY -0.00305 0.01305 0.00981 -0.01637 0.00785 72 4PZ 0.00429 0.00805 -0.00138 0.00096 -0.00017 73 5PX -0.19993 -0.22128 -0.08201 -0.19149 0.12773 74 5PY 0.07220 -0.47046 -0.22229 0.74145 -0.23496 75 5PZ -0.19618 -0.22143 0.03744 -0.08773 0.08708 76 6PX -0.25880 -0.33040 -0.48382 -0.09709 -0.14570 77 6PY 0.31110 -0.38111 0.65547 0.32407 0.55520 78 6PZ 0.08013 0.17037 0.32990 -0.08757 0.19704 79 7D 0 -0.06467 -0.15396 -0.00530 0.03012 -0.01184 80 7D+1 -0.16417 -0.08027 0.01791 -0.08496 0.00421 81 7D-1 -0.02664 0.11515 0.08498 -0.03157 -0.08478 82 7D+2 0.07259 -0.06974 0.02078 -0.01550 0.02928 83 7D-2 -0.03536 0.05855 -0.17600 0.09075 -0.02332 84 8D 0 0.09662 0.22791 0.00367 -0.06215 0.01984 85 8D+1 0.21015 0.10009 -0.01121 0.15257 0.00250 86 8D-1 0.04068 -0.16648 -0.11970 0.10357 0.11011 87 8D+2 -0.08863 0.11266 -0.04800 0.02528 -0.04992 88 8D-2 0.04879 -0.09401 0.23461 -0.13710 0.02324 89 5 Cu 1S -0.03146 0.01278 -0.04078 0.03327 -0.00637 90 2S -0.08777 0.00931 -0.08791 0.03593 -0.03146 91 3S -0.74678 -0.89265 0.89664 -1.78749 -0.34530 92 4PX 0.00155 -0.00443 0.00125 0.00295 0.00256 93 4PY -0.00368 0.01197 -0.01046 -0.01657 -0.00868 94 4PZ -0.01336 -0.01127 -0.00423 -0.00718 -0.00723 95 5PX 0.09407 0.12590 0.05383 -0.02198 0.00916 96 5PY 0.08693 -0.44119 0.23560 0.74452 0.24896 97 5PZ 0.25101 0.31648 -0.07879 0.17027 0.17438 98 6PX -0.17814 -0.25777 0.52087 0.02549 0.23555 99 6PY 0.30701 -0.39992 -0.64016 0.32798 -0.55121 100 6PZ 0.18012 0.24336 -0.28252 0.10617 -0.00575 101 7D 0 -0.04027 -0.05518 -0.01651 -0.06864 -0.02579 102 7D+1 -0.17963 -0.11910 0.00051 -0.03235 0.01927 103 7D-1 0.03664 -0.11870 -0.12395 -0.07465 -0.05506 104 7D+2 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0.00581 0.00319 7 5PX 1.02473 0.24336 0.46217 -0.24629 -0.19315 8 5PY -0.57077 0.27733 0.02930 0.21878 -0.00346 9 5PZ -0.63467 -0.18018 0.69996 0.15597 -0.30024 10 6PX -0.15769 0.39668 -0.01956 -0.33731 0.03042 11 6PY -0.71292 -0.22329 -0.00397 -0.12600 -0.00665 12 6PZ 0.11905 -0.25100 -0.04925 0.22360 0.06088 13 7D 0 -0.02114 -0.02801 0.13314 -0.01129 -0.03404 14 7D+1 -0.05290 0.01242 -0.06776 -0.02410 0.02652 15 7D-1 -0.00502 0.05928 -0.00565 -0.03733 -0.16027 16 7D+2 0.01611 -0.04752 -0.07727 -0.00275 0.02849 17 7D-2 0.00597 -0.09297 -0.01187 0.05819 -0.10408 18 8D 0 0.04378 0.06190 -0.23388 0.05740 0.07565 19 8D+1 0.07540 -0.02297 0.11970 0.05311 -0.05368 20 8D-1 0.01038 -0.13729 -0.00481 0.02610 0.27450 21 8D+2 0.00053 0.10326 0.13709 0.05562 -0.05703 22 8D-2 -0.01094 0.21722 0.01257 -0.03509 0.17958 23 2 Cu 1S 0.05851 0.10948 0.06277 -0.02952 -0.00484 24 2S 0.09102 0.12446 0.10680 -0.05729 -0.03191 25 3S -0.87097 -2.86053 -0.60040 0.65131 0.23034 26 4PX -0.01225 -0.02295 -0.00189 0.00707 0.01001 27 4PY 0.01097 -0.00438 -0.00014 -0.00859 -0.00189 28 4PZ -0.00065 -0.00457 -0.00163 -0.00406 -0.01052 29 5PX 0.35659 1.03657 0.12743 -0.17546 -0.06927 30 5PY -0.04249 -0.08673 0.23033 -0.19167 -0.08290 31 5PZ -0.13571 -0.30181 0.14974 0.17244 0.20509 32 6PX 0.08799 0.55327 0.06114 -0.09805 -0.04585 33 6PY -0.09725 0.14162 -0.25128 -0.20718 0.11742 34 6PZ -0.17825 -0.01360 -0.03104 -0.03468 -0.16876 35 7D 0 -0.00028 -0.03855 0.10710 -0.18831 0.14325 36 7D+1 -0.08325 -0.09822 -0.08203 0.02884 -0.07230 37 7D-1 0.06055 0.07556 -0.03976 -0.03908 0.02306 38 7D+2 0.01913 -0.14181 0.04905 -0.09836 -0.16137 39 7D-2 0.03109 0.00042 -0.01262 0.04016 -0.01345 40 8D 0 0.01037 0.09508 -0.16239 0.31673 -0.23290 41 8D+1 0.13862 0.19664 0.11734 -0.05938 0.10890 42 8D-1 -0.10515 -0.12868 0.06472 0.07688 -0.03817 43 8D+2 -0.02805 0.19866 -0.07596 0.15680 0.27254 44 8D-2 -0.04171 0.01352 0.00015 -0.05346 0.02508 45 3 Cu 1S 0.05600 0.11092 -0.05818 -0.02910 0.00720 46 2S 0.08733 0.12706 -0.10102 -0.05718 0.03541 47 3S -0.80451 -2.84735 0.48690 0.63004 -0.27142 48 4PX -0.00469 -0.00476 -0.00085 0.00699 -0.01358 49 4PY 0.01100 -0.00358 0.00000 -0.00853 0.00171 50 4PZ 0.01064 0.02288 -0.00152 -0.00433 0.00513 51 5PX 0.26889 0.69079 0.11895 -0.22349 0.22290 52 5PY -0.03750 -0.09491 -0.22140 -0.19678 0.08013 53 5PZ -0.25126 -0.81883 0.15528 0.09259 0.00133 54 6PX 0.19554 0.23462 -0.05117 0.00107 -0.12323 55 6PY -0.09682 0.11713 0.25887 -0.19846 -0.13521 56 6PZ 0.00780 -0.49961 0.01122 0.10982 -0.11072 57 7D 0 -0.03619 -0.15739 0.04134 -0.00532 0.19782 58 7D+1 -0.05868 -0.03216 0.00601 -0.06511 -0.10409 59 7D-1 -0.05014 -0.04650 -0.03147 -0.03244 0.00780 60 7D+2 0.04392 -0.06272 -0.13574 -0.20567 -0.04067 61 7D-2 -0.04614 -0.07358 -0.04123 0.03604 0.01908 62 8D 0 0.06125 0.24883 -0.05550 -0.00315 -0.32400 63 8D+1 0.10234 0.10913 -0.00270 0.10637 0.18008 64 8D-1 0.07901 0.06650 0.03279 0.03601 -0.01077 65 8D+2 -0.06460 0.09355 0.20412 0.34601 0.05690 66 8D-2 0.08528 0.13251 0.07504 -0.06524 -0.03296 67 4 Cu 1S -0.05118 -0.07323 0.00284 0.08493 -0.01538 68 2S -0.02861 -0.04824 0.04497 0.14007 -0.02237 69 3S 3.13682 3.87311 1.02030 -2.25610 0.67243 70 4PX -0.01017 -0.02468 -0.01528 0.00016 0.00476 71 4PY 0.00882 -0.00707 0.00091 0.00394 -0.00251 72 4PZ -0.02059 0.00881 -0.00019 -0.00296 -0.01138 73 5PX 0.72648 0.77304 0.36994 -0.35614 0.19460 74 5PY -0.06634 0.16539 -0.08931 -0.29738 0.03824 75 5PZ 0.13423 -0.17363 0.19822 0.01118 0.08650 76 6PX 0.56140 0.22205 0.04980 -0.20291 0.06160 77 6PY 0.15707 -0.15261 0.00312 -0.11455 0.09177 78 6PZ -0.15128 0.16294 0.10198 -0.26732 0.20706 79 7D 0 0.03681 -0.03855 -0.08798 0.01280 -0.15485 80 7D+1 0.02913 0.17189 0.04616 0.04773 0.08490 81 7D-1 0.10567 -0.02618 -0.06811 0.01587 -0.03223 82 7D+2 0.07087 0.07748 0.04891 0.01399 0.13389 83 7D-2 0.01432 -0.00101 0.14441 0.01332 -0.07584 84 8D 0 -0.09211 0.06627 0.13961 -0.00946 0.24839 85 8D+1 -0.06181 -0.32198 -0.05273 -0.05226 -0.14396 86 8D-1 -0.14562 0.04589 0.10629 -0.02697 0.04931 87 8D+2 -0.10773 -0.13051 -0.08342 -0.02485 -0.20210 88 8D-2 -0.02102 0.00826 -0.21530 -0.04768 0.12027 89 5 Cu 1S -0.05217 -0.07319 -0.00589 0.08484 0.01463 90 2S -0.03045 -0.04621 -0.04731 0.13950 0.02288 91 3S 3.15319 3.92744 -0.85942 -2.26819 -0.61430 92 4PX 0.01450 -0.01780 0.00528 0.00274 -0.01271 93 4PY 0.00967 -0.00662 -0.00171 0.00398 0.00211 94 4PZ 0.01707 0.01995 -0.01314 0.00069 -0.00007 95 5PX 0.17806 0.46774 0.04744 -0.14784 0.00683 96 5PY -0.08224 0.14525 0.11813 -0.28457 -0.03561 97 5PZ -0.71560 -0.66618 0.38621 0.33877 0.20643 98 6PX 0.37398 -0.05510 0.07048 0.15963 0.18071 99 6PY 0.11701 -0.17341 -0.00427 -0.08686 -0.08435 100 6PZ -0.46553 -0.27165 0.07500 0.30201 0.13891 101 7D 0 0.06402 0.18094 -0.08863 0.04062 -0.18053 102 7D+1 0.02336 0.05669 0.04901 0.03481 0.09686 103 7D-1 -0.05036 0.02222 0.10247 -0.01265 -0.09148 104 7D+2 0.06355 -0.05262 0.05267 0.00102 0.06822 105 7D-2 -0.08903 0.02770 -0.11506 -0.00748 0.01038 106 8D 0 -0.09842 -0.32369 0.12933 -0.05649 0.28479 107 8D+1 -0.07016 -0.11636 -0.09465 -0.03197 -0.14563 108 8D-1 0.06681 -0.04673 -0.15231 0.04647 0.14473 109 8D+2 -0.11427 0.10168 -0.07197 -0.00492 -0.11945 110 8D-2 0.11869 -0.04522 0.17551 0.00373 -0.01823 111 6 Cu 1S 0.05584 0.00620 0.00050 -0.12520 -0.00073 112 2S 0.08296 0.01644 0.00066 -0.18810 -0.00093 113 3S -1.72187 1.23006 0.00850 2.67119 0.03250 114 4PX -0.00201 -0.00709 0.00466 -0.00436 -0.00787 115 4PY -0.01030 0.00001 0.00013 0.01476 -0.00018 116 4PZ 0.00136 0.00451 0.00755 0.00249 -0.01191 117 5PX 0.35612 0.37416 -0.07162 -0.24982 0.11624 118 5PY 0.42875 -0.01382 -0.00147 -0.61934 -0.00170 119 5PZ -0.23984 -0.23988 -0.13309 0.17959 0.17092 120 6PX 0.25133 -0.07818 0.23685 -0.14536 -0.06405 121 6PY 0.17489 0.00873 0.01431 -0.36439 -0.00198 122 6PZ -0.16559 0.04031 0.36864 0.10832 -0.09564 123 7D 0 -0.00164 0.07903 -0.11511 0.02934 0.00817 124 7D+1 0.00871 0.06402 0.05491 -0.04216 -0.00641 125 7D-1 -0.08147 -0.08149 0.13083 0.06324 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-0.01222 -0.02517 -0.07572 -0.00069 146 7D+1 -0.06537 -0.09637 0.01421 -0.02807 -0.00568 147 7D-1 0.06272 -0.08852 -0.07878 0.09533 0.11919 148 7D+2 -0.04303 0.05394 0.02040 -0.09586 -0.00839 149 7D-2 -0.10332 0.13489 -0.04559 -0.15909 0.07884 150 8D 0 0.09816 0.02290 0.05209 0.12627 -0.02135 151 8D+1 0.08127 0.17378 -0.02842 0.03904 0.02043 152 8D-1 -0.07047 0.16752 0.13118 -0.15875 -0.18259 153 8D+2 0.10078 -0.09491 -0.03983 0.16671 0.02582 154 8D-2 0.12050 -0.25525 0.07463 0.26483 -0.12087 155 8 Cu 1S 0.05122 0.13583 0.00270 -0.04012 0.00165 156 2S 0.09936 0.23741 0.00490 -0.05971 0.00348 157 3S -1.01454 -2.41933 -0.04238 0.79775 -0.01455 158 4PX 0.00575 0.00975 0.00023 0.00136 0.00446 159 4PY -0.00145 -0.00364 0.00002 0.00714 0.00032 160 4PZ -0.00363 -0.00617 0.00001 -0.00120 0.00685 161 5PX -0.08650 -0.35653 0.05315 0.06089 0.00755 162 5PY 0.23191 0.37625 0.00987 -0.26555 0.00099 163 5PZ 0.04572 0.21498 0.09328 -0.03001 0.01412 164 6PX -0.10076 -0.38183 -0.06165 -0.01896 0.02127 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5PZ -0.73410 0.57846 -0.18466 0.45708 0.11530 10 6PX -0.00093 0.09383 0.82352 0.24031 0.06084 11 6PY -0.00121 -0.00150 0.52061 0.03377 0.14533 12 6PZ -0.00251 0.17307 -0.55109 -0.15427 -0.04559 13 7D 0 0.05074 -0.02988 -0.01848 0.03659 0.01643 14 7D+1 -0.02731 0.01099 -0.10049 -0.08603 0.05742 15 7D-1 0.02738 0.13938 -0.04254 0.06973 -0.02245 16 7D+2 -0.03139 0.00694 0.05427 0.14807 -0.01999 17 7D-2 0.01591 0.09176 0.06635 -0.09806 0.03935 18 8D 0 -0.09459 0.04611 -0.04953 -0.06894 -0.03984 19 8D+1 0.05196 -0.01568 0.14309 0.11782 -0.12054 20 8D-1 -0.07105 -0.22395 0.11871 -0.12187 0.03581 21 8D+2 0.05975 -0.00801 -0.20218 -0.23876 0.03332 22 8D-2 -0.04281 -0.14537 -0.19722 0.17074 -0.06518 23 2 Cu 1S -0.00573 0.01621 0.01199 -0.03847 0.03960 24 2S 0.01778 0.00489 -0.01493 -0.08185 0.06998 25 3S 0.05509 -0.01804 -1.27447 0.42163 -1.14766 26 4PX 0.00532 -0.00225 -0.01068 0.00280 -0.00539 27 4PY -0.00845 -0.00864 -0.01333 0.00962 -0.00038 28 4PZ 0.00413 -0.00458 0.00307 0.00074 -0.01768 29 5PX -0.13278 0.08449 0.22953 -0.07358 0.32110 30 5PY -0.03892 0.08826 0.38703 -0.24609 -0.01014 31 5PZ -0.10316 0.14869 -0.04443 0.06163 0.17439 32 6PX 0.11111 -0.11438 0.15327 -0.01975 0.31387 33 6PY -0.02789 -0.12801 0.43282 0.35282 0.29408 34 6PZ -0.08295 0.00438 0.20457 -0.01021 -0.19983 35 7D 0 0.04505 -0.00266 -0.12807 -0.03554 -0.11799 36 7D+1 -0.10321 0.06433 -0.09035 -0.00138 0.15063 37 7D-1 0.06138 0.03339 -0.05423 -0.02429 -0.06987 38 7D+2 0.17509 -0.17110 -0.02347 -0.04618 -0.00863 39 7D-2 0.02330 0.10341 0.03644 -0.10831 0.01974 40 8D 0 -0.07924 0.00845 0.23043 0.06406 0.23954 41 8D+1 0.16081 -0.10310 0.15771 -0.00446 -0.26893 42 8D-1 -0.09966 -0.05183 0.09393 0.05066 0.13323 43 8D+2 -0.30238 0.30102 0.05486 0.08141 -0.00026 44 8D-2 -0.02766 -0.16164 -0.06442 0.18906 -0.03586 45 3 Cu 1S 0.00583 -0.01547 0.01251 -0.03826 0.03944 46 2S -0.01767 -0.00237 -0.01307 -0.08174 0.06884 47 3S -0.05328 0.03314 -1.29873 0.40643 -1.14702 48 4PX 0.00131 -0.00324 -0.00709 0.00009 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0.01260 69 3S -2.44070 2.51929 0.29322 -1.06391 0.05746 70 4PX 0.00748 -0.00512 -0.00172 0.00626 -0.00790 71 4PY 0.00037 0.00591 -0.00888 0.01138 -0.01011 72 4PZ 0.01161 -0.01686 -0.00972 0.00029 0.00564 73 5PX -0.50412 0.61852 0.19996 -0.23702 -0.21147 74 5PY 0.35729 0.19858 0.12493 -0.18589 0.30066 75 5PZ -0.42805 0.37651 -0.01819 -0.05007 0.12738 76 6PX -0.39520 0.22104 -0.33062 -0.17460 0.09462 77 6PY -0.44430 -0.71116 0.07391 -0.59045 -0.31573 78 6PZ -0.21814 0.41588 0.45184 0.04961 -0.32865 79 7D 0 -0.07898 -0.02068 -0.00394 -0.04810 0.02337 80 7D+1 0.10540 -0.05099 -0.00549 0.00037 0.06746 81 7D-1 0.13838 0.17872 0.03003 0.11731 0.05071 82 7D+2 -0.11563 0.12186 0.02920 -0.01858 -0.12641 83 7D-2 0.04578 0.05540 -0.01829 -0.05169 -0.03117 84 8D 0 0.12795 0.01840 0.00744 0.08550 -0.02071 85 8D+1 -0.16262 0.08345 -0.00074 0.00568 -0.11804 86 8D-1 -0.19379 -0.25963 -0.04677 -0.20157 -0.08961 87 8D+2 0.18226 -0.18830 -0.03171 0.03702 0.20588 88 8D-2 -0.06401 -0.07780 0.03282 0.09616 0.08045 89 5 Cu 1S -0.07397 0.06259 -0.00122 0.01893 0.00418 90 2S -0.08323 0.05809 -0.02089 0.01264 0.01137 91 3S 2.46622 -2.50403 0.18907 -1.08801 0.09774 92 4PX 0.00757 -0.01345 0.00776 0.00175 -0.00771 93 4PY 0.00049 -0.00648 -0.00856 0.01104 -0.01034 94 4PZ 0.01166 -0.01127 0.00547 -0.00645 0.00552 95 5PX -0.17538 0.09721 0.09515 -0.04531 -0.21365 96 5PY -0.38347 -0.16270 0.11336 -0.17837 0.30323 97 5PZ -0.62210 0.72749 -0.15176 0.25295 0.11638 98 6PX -0.05361 0.28790 -0.52995 -0.09632 0.34456 99 6PY 0.42296 0.73955 0.07786 -0.56923 -0.31007 100 6PZ -0.47339 0.33031 0.12837 0.17159 0.05369 101 7D 0 -0.01175 -0.07146 0.01309 -0.00190 -0.05312 102 7D+1 -0.07110 0.08388 -0.01183 -0.01702 0.10954 103 7D-1 0.10330 0.11577 0.00843 -0.00147 0.00132 104 7D+2 0.15240 -0.08972 0.01617 -0.03741 -0.07843 105 7D-2 0.11435 0.14287 -0.03033 -0.12947 -0.05847 106 8D 0 0.01573 0.10251 -0.01654 0.01049 0.07915 107 8D+1 0.10597 -0.12478 0.00842 0.03370 -0.17301 108 8D-1 -0.14659 -0.16483 -0.01562 -0.00306 -0.02626 109 8D+2 -0.24363 0.14829 -0.01309 0.06693 0.14319 110 8D-2 -0.16217 -0.20897 0.04970 0.22619 0.11474 111 6 Cu 1S 0.00067 -0.00018 0.00244 0.00441 -0.01800 112 2S 0.00082 -0.00020 0.00172 0.03508 -0.05646 113 3S -0.01621 0.02008 -0.60272 0.30007 0.95706 114 4PX -0.00250 -0.01061 -0.00290 0.01320 0.00296 115 4PY -0.00020 -0.00038 -0.00790 -0.00437 0.00315 116 4PZ -0.00366 -0.01639 0.00166 -0.00854 -0.00193 117 5PX -0.16811 0.25879 0.08813 0.20371 0.43125 118 5PY -0.00232 0.01065 0.21409 -0.42574 -0.38389 119 5PZ -0.25981 0.40466 -0.05424 -0.11586 -0.27249 120 6PX -0.08701 -0.04429 0.13040 -0.42990 -0.71724 121 6PY -0.00152 0.00244 -0.44338 0.08819 0.25830 122 6PZ -0.13497 -0.06643 -0.07317 0.27548 0.45524 123 7D 0 0.02155 -0.08702 0.04744 -0.07543 0.07319 124 7D+1 -0.01669 0.03974 -0.02278 0.03107 0.21714 125 7D-1 0.11322 0.11044 0.03023 0.01616 0.02668 126 7D+2 -0.01941 0.04166 0.10935 -0.15437 -0.06931 127 7D-2 0.07363 0.07673 -0.03306 -0.03650 -0.02983 128 8D 0 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-0.03034 148 7D+2 -0.01932 0.08436 0.02654 0.25122 -0.10757 149 7D-2 0.14421 0.06262 -0.05606 -0.09792 0.02650 150 8D 0 -0.02562 0.25486 0.10327 -0.16260 0.19147 151 8D+1 0.03290 -0.13089 0.21907 0.15826 0.16166 152 8D-1 -0.38753 -0.11021 -0.06116 -0.12043 0.06148 153 8D+2 0.04110 -0.13802 -0.03352 -0.43736 0.18929 154 8D-2 -0.24983 -0.08684 0.10022 0.15091 -0.05638 155 8 Cu 1S 0.00035 0.00136 -0.02248 -0.12095 0.07033 156 2S 0.00021 0.00236 -0.03763 -0.21927 0.16568 157 3S -0.01302 -0.01994 -0.00329 1.84666 -0.28781 158 4PX -0.00583 -0.00419 0.00566 -0.01286 -0.00970 159 4PY -0.00045 -0.00036 0.00301 -0.00548 -0.00085 160 4PZ -0.00929 -0.00644 -0.00383 0.00839 0.00629 161 5PX -0.00832 0.11955 0.01257 0.32753 0.10510 162 5PY 0.00383 0.01038 -0.00616 -0.28500 0.08877 163 5PZ -0.00658 0.19197 -0.00318 -0.20112 -0.07277 164 6PX -0.07345 -0.16361 0.26766 0.20229 -0.24144 165 6PY -0.00222 -0.00656 0.17886 -0.34465 -0.19525 166 6PZ -0.11202 -0.23684 -0.18131 -0.12443 0.16579 167 7D 0 0.06800 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-0.00221 -0.00064 187 2S -0.00017 -0.00043 0.05399 0.02007 0.02327 188 3S 0.00015 -0.00069 0.06576 -0.04937 -0.01638 189 4PX 0.07451 -0.08562 0.17643 0.10304 0.00101 190 4PY 0.00328 -0.00089 -0.25476 0.07509 -0.02839 191 4PZ 0.11523 -0.12382 -0.10405 -0.06877 0.00188 192 5PX -0.16972 0.19950 -0.14361 -0.24743 0.03927 193 5PY -0.00800 0.01265 -0.06513 -0.19426 -0.04206 194 5PZ -0.26279 0.29718 0.09480 0.16604 -0.02740 161 162 163 164 165 V V V V V EIGENVALUES -- 0.89603 0.89637 0.93332 0.94662 0.96565 1 1 Cu 1S -0.00278 -0.04587 -0.00054 0.02051 -0.02107 2 2S -0.00759 -0.15271 -0.00396 0.14894 -0.01106 3 3S 0.05470 0.20189 -0.05834 2.41972 1.41977 4 4PX -0.00527 -0.01948 -0.00166 0.00216 0.01095 5 4PY 0.00008 0.00898 0.00071 -0.02953 0.00060 6 4PZ -0.00582 0.01306 -0.00257 -0.00063 -0.00726 7 5PX 0.08403 1.04507 0.18441 -0.59447 -0.82716 8 5PY -0.03302 -0.81349 -0.04473 2.08162 0.55025 9 5PZ 0.00415 -0.65692 0.26252 0.32670 0.51749 10 6PX 0.07021 0.08025 0.18251 0.45000 -0.07264 11 6PY 0.00816 0.03276 0.00278 0.32118 0.08931 12 6PZ 0.09397 -0.06139 0.30585 -0.28891 0.04271 13 7D 0 0.12177 0.03187 0.04557 -0.16045 0.00160 14 7D+1 -0.04925 0.13727 -0.01672 -0.04197 0.01295 15 7D-1 -0.05779 -0.03372 -0.07750 -0.04394 0.08224 16 7D+2 -0.06818 -0.05228 -0.01224 -0.24485 0.00211 17 7D-2 -0.03650 0.06346 -0.05395 0.03499 -0.12518 18 8D 0 -0.22369 -0.08367 -0.08515 0.34489 -0.00152 19 8D+1 0.08956 -0.25919 0.02948 0.07902 -0.04556 20 8D-1 0.09406 0.06169 0.17017 0.09038 -0.15518 21 8D+2 0.12275 0.05911 0.01877 0.53548 0.01760 22 8D-2 0.05907 -0.11856 0.11711 -0.06923 0.23588 23 2 Cu 1S 0.00001 0.05207 -0.04079 0.03034 0.04488 24 2S -0.01918 0.08976 -0.16091 0.08952 0.12196 25 3S -0.21373 -1.23619 -0.60217 -0.02818 0.30477 26 4PX -0.00336 -0.00775 -0.01886 0.00297 0.00734 27 4PY 0.01047 -0.00837 -0.00112 -0.00573 -0.00044 28 4PZ -0.00341 -0.01264 -0.00214 0.00477 0.00248 29 5PX 0.10479 0.27495 0.46407 -0.02387 -0.15333 30 5PY -0.00991 0.13175 -0.04098 0.38106 -0.02763 31 5PZ 0.06710 0.02929 0.16225 0.10200 0.02698 32 6PX -0.00024 0.22143 -0.06424 -0.20576 0.14620 33 6PY -0.04822 -0.09727 0.01082 0.34786 0.09367 34 6PZ 0.02229 -0.00955 0.23553 -0.09918 0.08569 35 7D 0 0.04032 -0.07856 0.14267 0.02715 0.09899 36 7D+1 0.00468 0.09439 -0.06413 0.00021 0.06473 37 7D-1 -0.30236 0.06753 0.06242 0.02194 0.03136 38 7D+2 -0.02027 0.03195 -0.04406 -0.00773 0.10770 39 7D-2 -0.06505 -0.01945 -0.00150 0.05107 -0.02556 40 8D 0 -0.07184 0.16181 -0.26826 -0.05373 -0.18651 41 8D+1 -0.00725 -0.16297 0.09440 -0.01336 -0.14453 42 8D-1 0.55448 -0.13039 -0.11561 -0.04518 -0.05899 43 8D+2 0.03439 -0.06156 0.09862 0.01202 -0.20873 44 8D-2 0.08458 0.05127 0.00574 -0.11163 0.04437 45 3 Cu 1S 0.00719 0.05125 0.03950 0.03297 0.04388 46 2S 0.03158 0.08632 0.15772 0.09805 0.11893 47 3S 0.03582 -1.23542 0.61309 -0.01324 0.29955 48 4PX 0.00005 0.00880 0.00586 -0.00267 0.00066 49 4PY -0.01142 -0.00626 0.00078 -0.00597 -0.00074 50 4PZ -0.00211 0.01281 -0.01806 -0.00517 -0.00736 51 5PX 0.02533 0.07615 -0.04216 -0.11561 -0.08678 52 5PY 0.03013 0.11996 0.03895 0.37830 -0.02537 53 5PZ 0.07973 -0.27704 0.49314 -0.01710 0.12433 54 6PX 0.03987 0.09848 0.24061 0.01055 -0.02282 55 6PY 0.04640 -0.11157 -0.01877 0.35690 0.08482 56 6PZ -0.02323 -0.18926 0.02221 0.21110 -0.17206 57 7D 0 0.05226 0.09742 0.10919 -0.00174 0.09273 58 7D+1 -0.01819 0.00793 -0.06876 0.01825 0.06918 59 7D-1 -0.17985 0.01638 0.03008 -0.05339 0.02546 60 7D+2 -0.00531 -0.07042 -0.10669 0.01252 0.11211 61 7D-2 -0.25745 -0.04388 0.04729 0.00427 -0.03133 62 8D 0 -0.09204 -0.17821 -0.19981 -0.00745 -0.19361 63 8D+1 0.03336 0.00457 0.15243 -0.04262 -0.14387 64 8D-1 0.29742 -0.03683 -0.05379 0.11527 -0.04614 65 8D+2 0.01207 0.13622 0.18200 -0.02370 -0.20600 66 8D-2 0.48758 0.09225 -0.08841 -0.01103 0.05732 67 4 Cu 1S -0.02442 -0.01036 -0.11577 0.01469 -0.00328 68 2S -0.02449 0.01517 -0.12820 -0.01740 -0.04765 69 3S 0.74515 1.30210 2.88481 -1.80272 -0.92201 70 4PX -0.00314 -0.01555 -0.00293 0.02268 -0.00513 71 4PY -0.00818 0.01118 -0.00212 -0.01305 -0.01043 72 4PZ -0.00431 -0.00736 -0.02446 0.00891 0.00621 73 5PX 0.15637 0.24468 0.22464 -0.54905 -0.28700 74 5PY 0.20614 -0.48109 0.03703 0.42889 0.17241 75 5PZ 0.15108 0.19748 1.11668 -0.16701 -0.05129 76 6PX 0.11111 0.09052 0.84091 -0.01612 -0.41695 77 6PY -0.15267 0.13821 -0.05331 -0.56352 -0.15013 78 6PZ 0.06364 0.00441 -0.11754 -0.48358 0.23710 79 7D 0 0.00486 0.03682 0.00078 -0.01297 -0.18004 80 7D+1 -0.01247 0.00575 0.01585 0.05335 -0.08503 81 7D-1 0.02256 -0.02480 -0.01814 0.04386 0.02851 82 7D+2 -0.00361 -0.08342 -0.13747 0.00640 -0.03104 83 7D-2 0.02823 0.05636 0.02832 -0.16901 -0.07017 84 8D 0 -0.01207 -0.07080 0.02125 0.04560 0.36148 85 8D+1 0.02530 -0.01559 -0.00107 -0.09454 0.15446 86 8D-1 -0.02350 0.02754 0.01911 -0.08970 -0.05919 87 8D+2 0.00509 0.13011 0.23846 -0.00725 0.04921 88 8D-2 -0.04421 -0.13825 -0.04041 0.36336 0.13904 89 5 Cu 1S 0.02308 -0.01355 0.11505 0.02060 -0.00421 90 2S 0.02609 0.01248 0.12800 -0.01227 -0.04912 91 3S -0.58723 1.40147 -2.81793 -1.95739 -0.90212 92 4PX -0.00309 0.00063 -0.02150 0.00019 -0.00721 93 4PY 0.00895 0.01097 0.00137 -0.01398 -0.01043 94 4PZ -0.00285 0.01713 -0.01153 -0.02437 0.00268 95 5PX 0.06358 -0.07341 0.92587 -0.03326 -0.07957 96 5PY -0.23993 -0.46604 -0.00108 0.45073 0.18142 97 5PZ 0.18429 -0.31135 0.64043 0.58689 0.27124 98 6PX 0.01992 0.02378 -0.48221 0.42269 -0.37770 99 6PY 0.16325 0.10514 0.09679 -0.52527 -0.14884 100 6PZ 0.11110 -0.10835 0.71046 0.27698 0.28537 101 7D 0 -0.00089 -0.06215 0.08381 0.03562 -0.03683 102 7D+1 0.01236 0.05609 -0.06456 0.02243 -0.15918 103 7D-1 0.02992 -0.05114 0.02048 0.14065 0.03799 104 7D+2 -0.01377 -0.02350 0.08695 -0.02040 -0.11721 105 7D-2 0.01224 0.04534 -0.02149 -0.11008 -0.06794 106 8D 0 -0.00399 0.09286 -0.15727 -0.06237 0.05408 107 8D+1 -0.02281 -0.10144 0.08040 -0.02835 0.31341 108 8D-1 -0.03729 0.12841 -0.03137 -0.30142 -0.07603 109 8D+2 0.02606 0.02736 -0.15755 0.05445 0.23351 110 8D-2 -0.00882 -0.08371 0.01842 0.23266 0.13738 111 6 Cu 1S -0.00184 -0.02403 -0.00265 0.05437 -0.07997 112 2S -0.00093 0.00567 -0.00172 -0.00722 -0.16509 113 3S 0.10237 1.45329 0.08274 -2.05283 1.26030 114 4PX 0.00224 0.01260 -0.00435 0.00746 0.00040 115 4PY 0.00034 0.00486 0.00030 -0.00948 0.00497 116 4PZ 0.00157 -0.00834 -0.00631 -0.00481 -0.00031 117 5PX 0.13320 -0.25889 0.20185 0.32372 -0.26365 118 5PY -0.01149 -0.22407 -0.00215 0.24939 -0.04982 119 5PZ 0.22503 0.15339 0.33694 -0.20501 0.16969 120 6PX -0.02947 0.04299 0.22113 -0.10361 -0.17711 121 6PY -0.01258 -0.26788 0.00031 0.35484 -0.12704 122 6PZ -0.02384 -0.01584 0.34473 0.06778 0.11742 123 7D 0 -0.08704 0.06379 0.03094 0.12586 0.10819 124 7D+1 0.05618 0.04386 -0.02285 0.02815 0.05713 125 7D-1 -0.06901 0.01339 0.10271 0.06342 0.00185 126 7D+2 0.05918 0.05397 -0.03065 0.19753 0.13476 127 7D-2 -0.04252 -0.00317 0.06635 -0.06969 0.01412 128 8D 0 0.15731 -0.12458 -0.04841 -0.23279 -0.21756 129 8D+1 -0.10087 -0.09579 0.03657 0.00138 -0.14009 130 8D-1 0.09421 -0.01412 -0.20328 -0.13040 -0.01023 131 8D+2 -0.10602 -0.09754 0.05373 -0.41589 -0.24945 132 8D-2 0.05544 -0.00699 -0.13223 0.14745 -0.01813 133 7 Cu 1S 0.00386 0.05250 -0.00134 0.07516 0.13002 134 2S 0.00839 0.12227 -0.00136 0.10598 0.24383 135 3S -0.03682 -0.30088 0.00288 -0.32470 -1.36325 136 4PX 0.00037 0.00139 -0.00382 -0.00785 0.00352 137 4PY -0.00045 -0.01108 -0.00037 0.00601 -0.00040 138 4PZ 0.00029 -0.00065 -0.00640 0.00472 -0.00223 139 5PX -0.00958 0.12668 0.25912 -0.20432 -0.37642 140 5PY -0.01071 -0.13068 0.01441 -0.02982 0.08235 141 5PZ -0.02010 -0.07560 0.39036 0.14950 0.24070 142 6PX -0.00608 -0.19471 -0.15536 -0.15857 0.00806 143 6PY -0.00430 -0.06168 -0.00843 -0.03670 -0.14549 144 6PZ 0.02287 0.12436 -0.25200 0.09580 0.00093 145 7D 0 0.07456 0.11992 -0.06466 0.09285 -0.15888 146 7D+1 -0.03402 0.13559 0.04137 0.07243 -0.17749 147 7D-1 0.10115 -0.10472 -0.25238 0.03023 0.01362 148 7D+2 -0.04329 0.08512 0.04860 0.10519 -0.11562 149 7D-2 0.07756 0.16618 -0.15898 -0.04582 -0.04519 150 8D 0 -0.14078 -0.22278 0.12112 -0.17652 0.32522 151 8D+1 0.06478 -0.25423 -0.08008 -0.10131 0.37525 152 8D-1 -0.19011 0.19646 0.50747 -0.05073 -0.01954 153 8D+2 0.08194 -0.15628 -0.09230 -0.23133 0.22720 154 8D-2 -0.14577 -0.31147 0.32058 0.07876 0.07996 155 8 Cu 1S 0.00357 0.03943 0.00496 -0.15754 0.06760 156 2S 0.00715 0.07041 0.00936 -0.26785 0.16861 157 3S -0.08307 -1.27588 -0.09373 3.30175 -0.32084 158 4PX -0.00069 0.00123 -0.00293 -0.00688 0.00473 159 4PY -0.00100 -0.01552 -0.00046 0.01226 0.00821 160 4PZ -0.00087 -0.00017 -0.00495 0.00385 -0.00342 161 5PX 0.04904 -0.22140 0.19458 0.56626 -0.13172 162 5PY 0.01890 0.23017 0.02262 -0.46782 -0.17411 163 5PZ 0.09976 0.12546 0.33305 -0.33736 0.09123 164 6PX -0.04097 -0.12779 -0.16654 0.16954 0.04678 165 6PY 0.01161 0.27137 0.00598 -0.52358 0.08451 166 6PZ -0.03778 0.08053 -0.24453 -0.10390 -0.03208 167 7D 0 -0.15558 -0.20771 -0.14466 0.02656 -0.11013 168 7D+1 0.05931 -0.19623 0.05959 0.10977 -0.14924 169 7D-1 0.13138 -0.05300 0.19214 -0.06431 0.00385 170 7D+2 0.05977 -0.21171 0.07048 -0.05012 -0.06112 171 7D-2 0.09138 0.02472 0.12420 0.11485 -0.02536 172 8D 0 0.29536 0.39440 0.28037 -0.07478 0.21352 173 8D+1 -0.11136 0.38647 -0.11285 -0.27331 0.29755 174 8D-1 -0.25120 0.09550 -0.38696 0.14348 -0.00150 175 8D+2 -0.11454 0.38884 -0.13574 0.11324 0.11193 176 8D-2 -0.17404 -0.03885 -0.24924 -0.25584 0.04024 177 9 C 1S -0.00023 -0.00368 0.00031 -0.01398 -0.00570 178 2S 0.02044 0.32551 0.00224 -0.07714 -0.00618 179 3S -0.05840 -0.99912 -0.02279 0.90032 0.36054 180 4PX 0.00991 0.02387 0.00326 -0.10396 -0.01987 181 4PY -0.00793 -0.11162 -0.00632 0.25232 0.11348 182 4PZ 0.01181 -0.01278 -0.00055 0.05928 0.00919 183 5PX -0.04392 -0.23051 0.06190 -0.39918 0.15419 184 5PY -0.01546 -0.28804 -0.00188 0.21234 0.25321 185 5PZ -0.03545 0.16422 0.06968 0.25601 -0.10853 186 10 O 1S 0.00000 0.00018 0.00008 -0.00199 -0.00227 187 2S 0.00194 0.02534 0.00057 -0.03454 0.00522 188 3S 0.00020 0.01152 -0.00310 0.13215 0.03681 189 4PX -0.00853 -0.04492 0.03627 -0.10364 0.01860 190 4PY -0.00731 -0.10913 0.00033 0.06094 0.06225 191 4PZ -0.00766 0.03448 0.04926 0.06698 -0.01447 192 5PX 0.02583 0.18152 -0.07972 0.21531 -0.10486 193 5PY 0.00829 0.14175 -0.00587 0.05712 -0.09891 194 5PZ 0.01552 -0.12598 -0.10842 -0.14677 0.07161 166 167 168 169 170 V V V V V EIGENVALUES -- 0.98856 0.99236 1.01746 1.03499 1.05460 1 1 Cu 1S -0.00246 0.04895 -0.05347 0.00013 0.06120 2 2S -0.00513 0.09640 -0.04997 -0.00139 0.37849 3 3S 0.00020 -0.13532 1.98102 -0.03142 2.67530 4 4PX -0.00847 -0.00152 -0.01467 -0.00835 -0.00007 5 4PY 0.00008 -0.00824 -0.00879 -0.00005 -0.04150 6 4PZ -0.01305 0.00033 0.00954 -0.01355 0.00138 7 5PX 0.07481 -0.11345 0.28792 -0.06425 -0.34147 8 5PY -0.02848 0.57046 -0.11813 -0.01087 2.32536 9 5PZ 0.09829 0.05980 -0.18581 -0.08950 0.14470 10 6PX 0.00910 0.26824 0.49194 -0.22530 0.25123 11 6PY 0.00197 -0.03079 0.37420 -0.01696 0.15000 12 6PZ 0.04098 -0.17332 -0.33886 -0.32153 -0.16740 13 7D 0 -0.12962 -0.07956 0.13370 -0.12559 0.02829 14 7D+1 0.07395 -0.06401 0.26072 0.06123 0.02820 15 7D-1 -0.04809 0.00092 0.03582 -0.01544 -0.04311 16 7D+2 0.08321 -0.05900 0.00789 0.07252 0.02165 17 7D-2 -0.02445 -0.01746 -0.03475 -0.00507 0.06944 18 8D 0 0.25385 0.19109 -0.31684 0.27531 -0.05021 19 8D+1 -0.14549 0.12578 -0.56397 -0.13283 -0.09574 20 8D-1 0.09321 -0.02164 -0.04991 0.00924 0.06166 21 8D+2 -0.16692 0.17329 -0.06165 -0.15682 -0.00054 22 8D-2 0.04457 0.07015 0.02717 -0.00408 -0.09950 23 2 Cu 1S -0.00726 0.03496 -0.01104 -0.11373 0.02465 24 2S -0.00894 0.03802 -0.02901 -0.14410 0.01957 25 3S 0.16981 -1.16578 -0.23373 1.56492 -0.80765 26 4PX 0.00096 -0.02125 0.00335 0.00578 -0.00997 27 4PY -0.00301 0.00952 0.00576 0.00332 -0.00259 28 4PZ 0.00162 0.00149 -0.00420 0.01065 -0.00356 29 5PX -0.04858 0.51804 -0.02404 -0.50401 0.39609 30 5PY 0.07888 -0.14656 0.20666 0.01186 0.52453 31 5PZ -0.02678 -0.10806 0.04027 -0.18288 0.01218 32 6PX -0.02061 0.12715 -0.05620 -0.13480 -0.08031 33 6PY 0.03915 0.08873 0.33767 -0.00401 0.24913 34 6PZ -0.00493 -0.05004 0.02558 -0.42270 -0.11864 35 7D 0 0.04312 -0.13514 -0.01541 -0.08596 -0.06181 36 7D+1 -0.03056 -0.05815 0.05046 0.01346 0.00522 37 7D-1 -0.21381 0.08421 0.20795 -0.00328 0.01520 38 7D+2 0.04730 0.09959 -0.07641 0.05739 0.02583 39 7D-2 0.12481 -0.09123 -0.08935 -0.01959 0.17748 40 8D 0 -0.08841 0.28447 0.03650 0.16966 0.14895 41 8D+1 0.05990 0.11341 -0.09576 -0.04836 -0.00845 42 8D-1 0.43741 -0.17329 -0.44023 0.00853 -0.03209 43 8D+2 -0.09197 -0.21221 0.16114 -0.08801 -0.06959 44 8D-2 -0.24523 0.18154 0.16808 0.02917 -0.40971 45 3 Cu 1S 0.00329 0.03651 -0.00688 0.11418 0.02539 46 2S 0.00389 0.03947 -0.02351 0.14527 0.02051 47 3S -0.05482 -1.19488 -0.29503 -1.55288 -0.81855 48 4PX 0.00191 -0.01009 0.00525 0.00763 -0.00070 49 4PY 0.00212 0.01032 0.00579 -0.00298 -0.00216 50 4PZ -0.00041 0.01854 -0.00125 0.00975 0.01077 51 5PX -0.03151 0.31269 -0.05048 0.04003 0.13437 52 5PY -0.06680 -0.16481 0.20373 -0.04251 0.51178 53 5PZ -0.00970 -0.43295 -0.02384 -0.53176 -0.39485 54 6PX -0.00446 0.08891 -0.06730 -0.32790 0.06738 55 6PY -0.04799 0.08295 0.33590 -0.03417 0.25536 56 6PZ -0.00756 -0.10445 0.01316 -0.29693 0.10854 57 7D 0 -0.01335 0.06155 -0.02028 -0.06871 0.05119 58 7D+1 0.03590 -0.15472 0.06453 0.06721 -0.04353 59 7D-1 0.01946 0.05089 -0.00599 -0.02038 -0.16753 60 7D+2 -0.05540 -0.01769 -0.05930 0.03717 -0.02761 61 7D-2 -0.23612 -0.14586 -0.22617 0.01860 0.05514 62 8D 0 0.02602 -0.13847 0.04653 0.13170 -0.12467 63 8D+1 -0.07021 0.32154 -0.12537 -0.10815 0.11101 64 8D-1 -0.03149 -0.09903 0.03215 0.03077 0.38515 65 8D+2 0.10912 0.03860 0.12282 -0.09681 0.06106 66 8D-2 0.47906 0.29739 0.47082 -0.03231 -0.12956 67 4 Cu 1S 0.01405 -0.03630 0.02158 0.09369 -0.01765 68 2S 0.03381 -0.01522 0.02133 0.09951 -0.06327 69 3S -0.05768 1.40042 -0.33567 -1.89077 -0.29307 70 4PX -0.00009 -0.02268 0.00997 0.01796 0.00259 71 4PY -0.01253 -0.01276 -0.00989 0.00432 0.00592 72 4PZ -0.00030 -0.01359 0.00158 0.00896 -0.00474 73 5PX 0.00889 0.35655 -0.03134 -0.09721 -0.06181 74 5PY 0.15108 0.04853 -0.06933 -0.05587 0.22233 75 5PZ 0.01887 -0.00674 -0.02473 -0.91948 -0.13769 76 6PX 0.00009 0.13494 -0.04347 -0.77473 0.14690 77 6PY -0.00977 -0.31732 -0.20356 0.01360 -0.38884 78 6PZ -0.01791 -0.07663 0.03063 0.34432 -0.43922 79 7D 0 -0.01413 0.05422 -0.01348 -0.09172 -0.06093 80 7D+1 0.02703 -0.10213 0.07972 0.10686 -0.03684 81 7D-1 0.05867 0.05289 0.04526 -0.04457 -0.06035 82 7D+2 -0.03241 -0.05007 -0.00979 -0.07767 -0.09157 83 7D-2 -0.12121 -0.08553 -0.06163 0.04908 -0.00986 84 8D 0 0.02571 -0.10043 0.02875 0.14792 0.13624 85 8D+1 -0.04366 0.14374 -0.14166 -0.23158 0.05915 86 8D-1 -0.10017 -0.11711 -0.12188 0.10779 0.08837 87 8D+2 0.06260 0.10245 0.03534 0.20367 0.21307 88 8D-2 0.22037 0.16538 0.13753 -0.10977 0.11208 89 5 Cu 1S -0.01035 -0.03950 0.01897 -0.09362 -0.01909 90 2S -0.03205 -0.02083 0.01871 -0.09807 -0.06757 91 3S -0.07682 1.44327 -0.28733 1.90439 -0.28624 92 4PX -0.00087 0.00378 0.00280 0.00098 0.00506 93 4PY 0.01360 -0.01018 -0.01039 -0.00296 0.00600 94 4PZ -0.00355 0.02689 -0.00868 0.02062 -0.00080 95 5PX 0.00691 0.13481 -0.01224 -0.80117 0.09508 96 5PY -0.15311 0.02199 -0.06388 0.00816 0.23089 97 5PZ 0.05290 -0.33169 0.03002 -0.46908 0.10551 98 6PX -0.02760 0.14105 -0.01970 0.62672 0.47136 99 6PY 0.04129 -0.31007 -0.20435 -0.00742 -0.36805 100 6PZ -0.00201 -0.08966 0.02244 -0.56633 0.05995 101 7D 0 0.02198 -0.11887 0.04346 -0.03838 -0.07644 102 7D+1 -0.02121 -0.01508 0.04909 -0.04046 -0.03309 103 7D-1 -0.09039 0.04130 0.04252 0.02788 0.02324 104 7D+2 0.03249 0.05519 -0.03735 0.15361 -0.08724 105 7D-2 0.11231 -0.06984 -0.06834 -0.05062 0.04362 106 8D 0 -0.04425 0.19732 -0.06588 0.04443 0.16690 107 8D+1 0.03902 -0.00643 -0.09087 0.13263 0.05355 108 8D-1 0.16683 -0.07717 -0.08333 -0.05975 -0.11565 109 8D+2 -0.06198 -0.08120 0.07595 -0.31760 0.20652 110 8D-2 -0.20100 0.15039 0.17191 0.12323 -0.01921 111 6 Cu 1S 0.00116 -0.01343 0.03748 -0.00117 0.05422 112 2S 0.00251 -0.02732 0.04722 -0.00143 -0.04366 113 3S -0.01974 0.26289 -1.58185 0.03839 -2.85845 114 4PX 0.00832 0.01131 0.00960 -0.00911 -0.00337 115 4PY -0.00019 0.01261 -0.01855 -0.00013 -0.04623 116 4PZ 0.01406 -0.00685 -0.00598 -0.01374 0.00360 117 5PX -0.09495 0.25072 0.19094 -0.08670 0.58359 118 5PY 0.00458 -0.17511 0.20968 -0.00734 0.72905 119 5PZ -0.12207 -0.16903 -0.13351 -0.11758 -0.40159 120 6PX -0.01524 0.00736 -0.04665 -0.31169 0.14790 121 6PY -0.00591 0.11136 0.07819 -0.01920 0.30637 122 6PZ -0.02358 -0.01599 0.01774 -0.48033 -0.10781 123 7D 0 0.10421 -0.08203 -0.07018 -0.14668 -0.09838 124 7D+1 -0.04368 -0.18974 -0.14051 0.08250 -0.15402 125 7D-1 0.00057 0.06459 0.02403 -0.02612 -0.08319 126 7D+2 -0.06006 0.02321 0.01360 0.08738 -0.04001 127 7D-2 0.00387 -0.11228 -0.04733 -0.00840 0.11299 128 8D 0 -0.18928 0.16876 0.14371 0.30157 0.22377 129 8D+1 0.07776 0.38166 0.31940 -0.17208 0.38529 130 8D-1 -0.00667 -0.09304 -0.04764 0.07988 0.16186 131 8D+2 0.10877 -0.03836 -0.05604 -0.18087 0.05653 132 8D-2 -0.00818 0.16962 0.09520 0.03418 -0.21501 133 7 Cu 1S -0.00396 0.06888 0.00227 -0.00015 0.06522 134 2S -0.00707 0.12315 -0.06401 0.00061 0.09435 135 3S 0.06000 -1.05660 -0.65034 0.00922 -1.14906 136 4PX 0.00517 0.00734 -0.00386 0.00824 0.01178 137 4PY -0.00044 0.01349 0.00305 0.00030 0.02167 138 4PZ 0.00883 -0.00446 0.00270 0.01252 -0.00836 139 5PX -0.04962 -0.25023 -0.14851 -0.29607 -0.43899 140 5PY 0.01081 -0.26863 -0.13128 -0.01177 -0.28596 141 5PZ -0.10754 0.15842 0.09230 -0.46067 0.29473 142 6PX 0.00742 -0.14787 -0.10691 0.22697 -0.33313 143 6PY 0.01018 -0.19559 -0.24460 0.01549 -0.03595 144 6PZ -0.00573 0.10726 0.08414 0.34379 0.21888 145 7D 0 -0.18288 -0.01219 -0.05328 -0.21795 -0.07089 146 7D+1 0.10265 -0.07244 0.02806 0.11013 -0.19133 147 7D-1 -0.08307 -0.08225 0.04877 0.03949 -0.09193 148 7D+2 0.10864 0.06334 -0.10214 0.12402 0.03919 149 7D-2 -0.05528 0.11986 -0.08259 0.03526 0.12945 150 8D 0 0.36233 0.02480 0.11399 0.48031 0.15469 151 8D+1 -0.20529 0.15887 -0.02610 -0.24187 0.43962 152 8D-1 0.18356 0.17756 -0.09643 -0.11347 0.19481 153 8D+2 -0.21598 -0.13716 0.18933 -0.27107 -0.10595 154 8D-2 0.12333 -0.25833 0.16349 -0.09443 -0.27401 155 8 Cu 1S 0.00171 -0.04166 -0.10620 0.00260 -0.09270 156 2S 0.00129 -0.04285 -0.15851 0.00369 -0.11372 157 3S -0.01060 0.26288 1.73778 -0.04540 3.09415 158 4PX -0.00467 0.01537 -0.00011 0.00894 -0.01272 159 4PY -0.00015 -0.00153 0.01577 0.00010 0.02641 160 4PZ -0.00555 -0.01031 -0.00017 0.01382 0.00736 161 5PX 0.06773 0.03288 0.34924 -0.27381 0.64811 162 5PY 0.00374 -0.00022 -0.36242 -0.00605 -0.62163 163 5PZ 0.10655 -0.01830 -0.22338 -0.40089 -0.39924 164 6PX 0.00173 -0.15270 0.18544 0.19622 0.15711 165 6PY -0.00028 -0.01028 -0.26466 0.01615 -0.34550 166 6PZ -0.01418 0.10079 -0.10438 0.30923 -0.08980 167 7D 0 0.16051 0.02410 0.05874 -0.21430 0.02295 168 7D+1 -0.08028 -0.02719 0.05958 0.11310 0.06991 169 7D-1 -0.02363 0.13301 -0.04499 -0.09249 -0.12187 170 7D+2 -0.09417 0.06066 0.05315 0.12771 -0.03520 171 7D-2 -0.00730 -0.20544 0.07592 -0.05170 0.19092 172 8D 0 -0.32387 -0.05699 -0.12785 0.45489 -0.06086 173 8D+1 0.16385 0.01017 -0.16480 -0.23990 -0.19167 174 8D-1 0.05731 -0.25818 0.11103 0.21619 0.27717 175 8D+2 0.18826 -0.09584 -0.08213 -0.27327 0.09449 176 8D-2 0.02203 0.40006 -0.18413 0.12339 -0.43506 177 9 C 1S 0.00022 -0.00443 0.00097 -0.00002 0.00510 178 2S 0.01265 -0.24634 0.40323 -0.00369 -0.39604 179 3S -0.03366 0.63823 -0.90694 0.00818 1.21827 180 4PX 0.02383 -0.05846 0.06746 0.02413 0.03678 181 4PY -0.00784 0.16226 -0.16254 0.00337 -0.11720 182 4PZ 0.02989 0.03494 -0.03756 0.03902 -0.01952 183 5PX -0.00104 -0.09156 -0.11076 -0.06540 -0.36368 184 5PY -0.00700 0.12452 -0.14200 -0.00199 0.43192 185 5PZ -0.01103 0.05418 0.07456 -0.10961 0.22408 186 10 O 1S -0.00003 0.00110 -0.00380 0.00003 0.00190 187 2S 0.00355 -0.07127 0.10485 -0.00099 -0.02453 188 3S -0.00644 0.12326 -0.11151 0.00109 -0.02644 189 4PX 0.00216 -0.02094 0.01063 -0.02729 -0.02362 190 4PY -0.00295 0.05048 -0.08042 -0.00027 -0.02216 191 4PZ 0.00091 0.01113 -0.00439 -0.04258 0.01675 192 5PX -0.00946 -0.00236 0.06947 0.05718 0.12044 193 5PY -0.00355 0.06433 -0.00993 0.00233 -0.03340 194 5PZ -0.01494 -0.00072 -0.04349 0.09241 -0.07891 171 172 173 174 175 V V V V V EIGENVALUES -- 1.12734 1.13766 1.14075 1.14408 1.17476 1 1 Cu 1S 0.00037 0.00194 -0.05367 0.00243 0.06854 2 2S 0.00309 0.16356 -0.28022 0.00915 0.23202 3 3S 0.02882 2.06703 -1.45050 0.02517 0.32852 4 4PX -0.00824 0.00889 0.01756 0.00187 0.01560 5 4PY -0.00091 -0.01626 0.04317 -0.00145 -0.03209 6 4PZ -0.01224 -0.00510 -0.01272 0.00377 -0.00940 7 5PX -0.37082 -0.45959 0.15979 -0.17750 0.87522 8 5PY 0.00016 1.21184 -0.78847 0.00757 0.74804 9 5PZ -0.55562 0.25721 -0.09371 -0.28230 -0.58843 10 6PX 0.01561 -0.09846 0.26136 -0.12705 -0.23823 11 6PY 0.00427 0.19259 -0.17826 -0.00190 0.02725 12 6PZ 0.02679 0.05282 -0.16707 -0.17568 0.15461 13 7D 0 0.03039 0.14752 -0.02029 -0.07690 -0.03155 14 7D+1 -0.02466 0.10634 -0.01486 0.03540 -0.11678 15 7D-1 0.20547 0.04182 0.07776 0.03045 0.09060 16 7D+2 -0.03019 0.16417 -0.01531 0.03944 0.05477 17 7D-2 0.13396 -0.03916 -0.11462 0.02719 -0.14441 18 8D 0 -0.05418 -0.33625 0.06623 0.20385 0.06634 19 8D+1 0.05247 -0.28355 0.04325 -0.09380 0.35462 20 8D-1 -0.55597 -0.12813 -0.21587 -0.09088 -0.24331 21 8D+2 0.06606 -0.34192 0.05404 -0.10659 -0.21507 22 8D-2 -0.36345 0.14004 0.32082 -0.08004 0.38346 23 2 Cu 1S -0.02038 -0.00225 0.02870 -0.20646 0.00363 24 2S 0.16248 -0.02352 -0.04882 -0.39949 -0.08459 25 3S 2.49047 -0.68237 -2.16926 1.87501 -1.33554 26 4PX 0.04334 -0.01209 -0.02576 0.00943 -0.01611 27 4PY 0.00126 -0.00368 -0.00587 0.00065 0.00652 28 4PZ 0.02154 -0.00862 -0.01157 -0.00899 -0.00862 29 5PX -1.11770 0.40200 0.96354 -0.43456 0.69748 30 5PY 0.04565 0.33991 -0.64788 0.05334 0.45730 31 5PZ -0.75834 -0.10106 -0.16114 0.06915 -0.26462 32 6PX -0.33559 0.12765 0.11878 -0.28765 -0.00237 33 6PY 0.03064 -0.09156 0.14067 0.00503 -0.32828 34 6PZ -0.05458 0.11124 -0.12354 -0.31955 -0.02761 35 7D 0 -0.00551 -0.01110 -0.05061 0.27087 -0.05240 36 7D+1 -0.21432 0.01229 -0.02024 0.04987 -0.05130 37 7D-1 -0.00795 0.04175 -0.06462 0.03706 0.05353 38 7D+2 -0.13544 0.18308 0.13651 0.02213 0.04911 39 7D-2 0.00051 0.09989 -0.12724 0.00177 0.09074 40 8D 0 0.00376 0.04219 0.15690 -0.62654 0.14900 41 8D+1 0.50023 -0.01983 0.08060 -0.11592 0.16798 42 8D-1 0.01736 -0.10499 0.17805 -0.08659 -0.16395 43 8D+2 0.31958 -0.42995 -0.33747 -0.04531 -0.14703 44 8D-2 -0.00539 -0.26076 0.35333 -0.01119 -0.25838 45 3 Cu 1S 0.01962 0.00508 0.04516 0.20369 0.00165 46 2S -0.16149 -0.00745 -0.01865 0.39950 -0.08799 47 3S -2.44400 -0.73862 -2.34722 -1.73793 -1.32046 48 4PX 0.00215 0.00257 -0.00054 -0.01201 0.00137 49 4PY 0.00109 -0.00289 -0.00443 -0.00022 0.00732 50 4PZ 0.04783 0.01466 0.02942 0.00317 0.01793 51 5PX -0.24856 0.25818 0.57716 0.21074 0.50988 52 5PY -0.09835 0.32924 -0.67279 -0.02295 0.44621 53 5PZ -1.31050 -0.34631 -0.82730 -0.31683 -0.54753 54 6PX 0.08653 -0.05393 0.14275 -0.18186 0.03742 55 6PY -0.04127 -0.10028 0.14051 -0.04024 -0.32418 56 6PZ -0.32489 -0.17115 -0.10266 -0.38197 0.03243 57 7D 0 0.23315 0.15121 0.09311 0.01038 0.02537 58 7D+1 0.09863 -0.07169 -0.11528 -0.19402 -0.07999 59 7D-1 0.01538 -0.09348 0.14991 -0.00503 -0.10428 60 7D+2 0.00244 0.09500 0.03359 -0.19594 0.02030 61 7D-2 -0.00268 0.00458 0.00561 0.01176 -0.01548 62 8D 0 -0.54881 -0.35521 -0.21438 -0.02726 -0.06286 63 8D+1 -0.22409 0.18401 0.32587 0.44860 0.24603 64 8D-1 -0.03894 0.24714 -0.41057 0.00868 0.30239 65 8D+2 -0.00121 -0.21635 -0.07232 0.44852 -0.06922 66 8D-2 0.00726 -0.01377 -0.01198 -0.02483 0.05461 67 4 Cu 1S -0.05326 0.06974 0.05407 -0.01363 0.00753 68 2S -0.30845 0.16987 0.21540 -0.14066 0.09250 69 3S -1.66955 -0.28576 1.00600 -1.35038 1.11085 70 4PX 0.03391 -0.00939 -0.00651 0.00895 -0.00429 71 4PY -0.00404 0.00894 -0.00841 0.00248 0.00562 72 4PZ 0.01298 0.01253 -0.02571 0.01216 -0.02058 73 5PX -0.83806 0.15624 0.85424 -0.14495 0.86436 74 5PY -0.04512 0.11036 -0.36946 -0.03195 0.88422 75 5PZ -0.86716 -0.30792 -0.37729 -0.86359 -0.39152 76 6PX -0.05782 -0.32767 0.48859 -0.35781 0.51469 77 6PY -0.06274 0.12467 -0.46553 0.02968 0.58504 78 6PZ -0.30374 0.19138 -0.51024 0.08847 -0.39477 79 7D 0 0.05427 0.13820 0.07261 0.20720 0.01893 80 7D+1 0.16466 0.03422 0.06120 -0.03140 0.07763 81 7D-1 -0.01590 0.02929 -0.02585 0.02620 -0.08419 82 7D+2 -0.01110 0.08680 -0.05611 -0.03388 -0.15501 83 7D-2 -0.00222 -0.07187 0.14618 0.00188 -0.13724 84 8D 0 -0.12273 -0.29634 -0.19799 -0.49448 -0.09157 85 8D+1 -0.42412 -0.09914 -0.18354 0.03739 -0.20722 86 8D-1 0.03994 -0.05705 0.05470 -0.04632 0.27033 87 8D+2 0.02100 -0.15914 0.18019 0.11278 0.40213 88 8D-2 -0.00808 0.18373 -0.36037 -0.01394 0.33779 89 5 Cu 1S 0.05282 0.06971 0.05812 0.00889 0.00772 90 2S 0.30526 0.17112 0.23461 0.12507 0.09166 91 3S 1.63556 -0.27085 1.09234 1.30710 1.09303 92 4PX -0.00255 -0.01537 0.02150 0.00681 0.01672 93 4PY 0.00596 0.00859 -0.00686 -0.00127 0.00684 94 4PZ 0.03575 0.00290 0.01806 0.01237 0.01187 95 5PX -0.46854 0.31752 0.63458 -0.76669 0.68672 96 5PY -0.00899 0.11941 -0.37440 0.02053 0.86839 97 5PZ -1.10189 -0.02323 -0.65314 -0.45626 -0.66619 98 6PX -0.26686 -0.30165 0.68689 0.20034 0.54510 99 6PY 0.05019 0.12411 -0.44579 -0.00090 0.58584 100 6PZ -0.17086 0.20912 -0.23030 -0.28400 -0.33199 101 7D 0 -0.08278 0.05085 -0.00169 0.09368 -0.08018 102 7D+1 -0.15014 0.07867 0.09634 -0.13167 0.11738 103 7D-1 -0.01592 0.06633 -0.12014 0.01828 0.15130 104 7D+2 0.03152 0.13591 -0.00770 -0.14948 -0.11042 105 7D-2 -0.02040 -0.04373 0.08875 0.00414 0.01782 106 8D 0 0.22379 -0.10490 0.01941 -0.22313 0.21548 107 8D+1 0.37403 -0.19356 -0.28476 0.35325 -0.33284 108 8D-1 0.02744 -0.17102 0.29983 -0.04691 -0.39880 109 8D+2 -0.08798 -0.26622 0.03736 0.32065 0.26254 110 8D-2 0.05621 0.10136 -0.20998 0.00756 -0.10393 111 6 Cu 1S -0.00047 -0.13030 0.02245 0.00077 -0.01144 112 2S -0.00227 -0.36485 0.14991 -0.00152 -0.18718 113 3S -0.00716 0.68858 0.73198 -0.04336 -2.30912 114 4PX -0.00434 0.00983 0.01105 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2S -0.00018 -0.13293 0.04178 -0.00287 -0.26884 135 3S -0.01364 -0.72842 0.44778 0.02123 3.60409 136 4PX -0.00488 0.01513 -0.00207 -0.00129 -0.02882 137 4PY -0.00017 -0.00002 -0.00033 0.00000 -0.01247 138 4PZ -0.00782 -0.00981 0.00108 -0.00129 0.01904 139 5PX -0.05927 -0.49184 0.16416 -0.19810 1.03828 140 5PY -0.00441 0.13064 0.07390 -0.00994 0.55117 141 5PZ -0.07857 0.30785 -0.12620 -0.31948 -0.69365 142 6PX -0.02689 0.05273 -0.13903 0.11032 0.11282 143 6PY -0.00304 -0.06235 0.04659 0.00792 0.49860 144 6PZ -0.04347 -0.02780 0.09613 0.15820 -0.09105 145 7D 0 -0.00801 0.06306 -0.03055 -0.03063 0.02433 146 7D+1 0.00446 -0.05784 0.00659 0.01278 0.19134 147 7D-1 -0.01478 0.02131 0.03702 0.09840 0.06772 148 7D+2 0.00712 0.16333 -0.05216 0.00989 -0.12001 149 7D-2 -0.00790 -0.01675 -0.05396 0.06637 -0.10251 150 8D 0 0.02577 -0.14823 0.06768 0.09639 -0.05732 151 8D+1 -0.01288 0.14772 -0.02600 -0.04055 -0.48265 152 8D-1 0.01600 -0.04510 -0.09614 -0.26758 -0.17389 153 8D+2 -0.01959 -0.39475 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7D-1 -0.01888 -0.01373 -0.00348 0.00453 0.05632 38 7D+2 -0.13234 -0.07424 -0.06187 -0.01224 0.03045 39 7D-2 0.05646 0.00175 0.04792 0.02887 0.18214 40 8D 0 -0.01687 0.36033 0.20787 0.00662 0.02893 41 8D+1 -0.36913 0.34146 -0.31944 -0.04974 0.03436 42 8D-1 0.05132 0.04247 0.01584 -0.01141 -0.13761 43 8D+2 0.33058 0.20404 0.21608 0.03657 -0.08194 44 8D-2 -0.13908 -0.00605 -0.14499 -0.07009 -0.49705 45 3 Cu 1S 0.17969 0.02027 0.08927 -0.03629 -0.00524 46 2S 0.40386 0.07131 0.20901 -0.05157 -0.00919 47 3S -1.11903 0.02034 -0.25864 0.55898 0.12362 48 4PX -0.01022 0.03103 0.00429 0.00011 0.00242 49 4PY 0.00348 0.00034 -0.00207 -0.00673 0.02422 50 4PZ -0.00437 0.00946 0.00032 -0.00377 -0.00259 51 5PX 0.43325 -0.09549 -0.53581 -0.15663 -0.05634 52 5PY -0.11574 -0.08089 0.25136 0.06873 -0.57316 53 5PZ 0.01823 0.02356 -0.05403 0.09646 0.06767 54 6PX -0.33814 -0.01450 0.42010 0.06697 0.01358 55 6PY 0.02077 -0.00718 0.01511 0.28119 0.45833 56 6PZ -0.34749 -0.02488 0.13901 0.03780 -0.00851 57 7D 0 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-0.17791 -0.02755 -0.14584 -0.10616 -1.11657 78 6PZ 0.31773 0.60112 -0.75657 -0.03645 0.14422 79 7D 0 -0.07806 0.21615 0.02753 0.02585 0.04830 80 7D+1 -0.03989 0.03168 -0.08317 -0.04198 0.01015 81 7D-1 -0.05012 0.03619 0.00509 -0.26017 -0.21472 82 7D+2 -0.19435 -0.08748 0.15194 0.06579 0.03110 83 7D-2 -0.00868 0.04112 -0.05328 -0.00106 -0.13937 84 8D 0 0.18245 -0.58263 -0.08564 -0.08085 -0.13833 85 8D+1 0.04372 -0.06597 0.24257 0.11981 -0.01563 86 8D-1 0.14102 -0.09103 -0.02101 0.76252 0.59286 87 8D+2 0.51270 0.22447 -0.41906 -0.18884 -0.08319 88 8D-2 0.00067 -0.09920 0.15362 0.02091 0.35803 89 5 Cu 1S 0.01890 0.02298 0.01580 0.03179 -0.01862 90 2S 0.09139 0.04313 0.02813 0.06061 -0.05160 91 3S 0.29926 -0.33872 -0.11059 -0.74440 0.06959 92 4PX 0.00538 0.02837 0.04308 0.00293 0.00170 93 4PY 0.00398 -0.00972 -0.00524 -0.00711 0.05140 94 4PZ -0.00277 -0.00847 -0.01239 -0.00027 -0.00155 95 5PX -0.78045 -0.54534 -0.94254 -0.20096 -0.08665 96 5PY -0.05242 0.05965 0.21610 1.51134 -1.16074 97 5PZ -0.00453 0.31811 0.21942 0.12803 0.09892 98 6PX 0.38927 0.37980 1.12626 0.00054 0.17238 99 6PY 0.18130 0.08638 -0.10396 -0.10426 1.10886 100 6PZ -0.13033 -0.16803 -0.24119 0.13517 -0.14117 101 7D 0 0.14836 0.07114 0.07707 0.00748 0.00069 102 7D+1 0.00136 -0.14594 -0.15988 -0.05571 -0.01409 103 7D-1 -0.00794 0.02354 0.06773 0.10954 -0.21711 104 7D+2 0.15680 -0.14170 0.09362 0.04919 -0.02856 105 7D-2 -0.03281 0.00225 -0.02047 0.24214 -0.14112 106 8D 0 -0.35720 -0.19966 -0.20174 -0.01828 -0.01112 107 8D+1 0.05294 0.37391 0.43229 0.15441 0.03519 108 8D-1 0.00799 -0.04723 -0.18295 -0.33610 0.57323 109 8D+2 -0.42082 0.40188 -0.26719 -0.14393 0.08589 110 8D-2 0.10649 -0.00716 0.06505 -0.70172 0.39989 111 6 Cu 1S 0.00032 0.01029 -0.05848 0.04324 0.00044 112 2S 0.00055 0.03816 -0.20157 0.01131 0.00029 113 3S -0.00252 0.22724 -1.09055 -0.90763 -0.00963 114 4PX 0.00476 -0.00937 -0.03043 -0.01798 0.00593 115 4PY 0.00030 -0.00059 -0.00123 0.01194 0.00040 116 4PZ 0.00780 -0.02649 0.01357 0.01050 0.00971 117 5PX -0.05006 0.21637 0.92855 0.28082 0.01216 118 5PY 0.00325 0.04326 -0.16015 0.26768 0.00004 119 5PZ -0.05398 0.69910 -0.43332 -0.16654 0.00048 120 6PX -0.15404 -0.17923 -0.57366 -0.59156 -0.03389 121 6PY 0.00007 -0.13181 0.55426 0.72233 0.00708 122 6PZ -0.21761 -0.50609 0.23102 0.34320 -0.03280 123 7D 0 0.15291 -0.01447 0.01674 -0.02135 -0.15060 124 7D+1 -0.07978 0.02079 -0.12328 -0.07081 0.07769 125 7D-1 0.01967 0.18928 0.01956 0.01935 -0.03944 126 7D+2 -0.09192 -0.03271 0.13976 0.02951 0.09004 127 7D-2 0.00407 0.11548 0.05273 -0.02269 -0.01882 128 8D 0 -0.34461 0.05793 -0.03503 0.05340 0.45511 129 8D+1 0.17982 -0.07238 0.36280 0.17658 -0.23408 130 8D-1 -0.05301 -0.50305 -0.06260 -0.04525 0.09962 131 8D+2 0.20861 0.07987 -0.39815 -0.07336 -0.27063 132 8D-2 -0.01339 -0.31172 -0.12479 0.04928 0.04437 133 7 Cu 1S 0.00140 -0.00499 0.02403 0.02315 0.00014 134 2S 0.00208 -0.02343 0.10950 0.14510 0.00055 135 3S -0.01975 -0.20318 0.97538 0.92529 0.00627 136 4PX 0.00104 0.00013 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156 2S 0.00323 -0.01053 0.07495 -0.33112 0.00036 157 3S -0.02052 -0.09499 0.64503 -1.77299 -0.00485 158 4PX 0.00376 -0.00258 0.00511 0.01685 0.00074 159 4PY -0.00004 -0.00115 0.00848 -0.04051 0.00002 160 4PZ 0.00579 -0.00121 -0.00396 -0.00920 0.00098 161 5PX -0.16153 -0.26408 0.50404 -0.38110 0.31932 162 5PY -0.00396 -0.08687 0.30484 1.36806 0.02448 163 5PZ -0.23886 -0.19360 -0.40964 0.19382 0.48803 164 6PX 0.05972 0.21165 -0.26688 -0.29018 -0.31404 165 6PY 0.00109 0.09305 -0.42840 -0.28499 -0.02072 166 6PZ 0.09526 0.19077 0.25295 0.20623 -0.47501 167 7D 0 0.01415 0.00737 0.00098 -0.06290 0.03976 168 7D+1 -0.00256 -0.02247 0.11906 0.07775 -0.02694 169 7D-1 -0.10966 -0.08291 -0.00055 0.09732 0.13890 170 7D+2 -0.00194 0.02379 -0.10354 -0.16428 -0.03357 171 7D-2 -0.07327 -0.04420 -0.03555 -0.16697 0.08726 172 8D 0 -0.03472 -0.00479 0.00885 0.16847 -0.12878 173 8D+1 0.00592 0.06168 -0.37456 -0.24137 0.08496 174 8D-1 0.28091 0.23301 0.01303 -0.27127 -0.41008 175 8D+2 0.00349 -0.08675 0.33932 0.46849 0.10623 176 8D-2 0.18728 0.12788 0.08436 0.46271 -0.25698 177 9 C 1S 0.00003 -0.00167 0.00914 -0.00118 0.00003 178 2S 0.00109 0.00030 -0.00870 0.06950 -0.00139 179 3S 0.00180 -0.01010 0.02055 0.35177 0.00881 180 4PX -0.01403 0.02008 0.08974 -0.01519 -0.01523 181 4PY -0.00126 0.02186 -0.11085 -0.01553 -0.00130 182 4PZ -0.02087 0.06330 -0.04027 0.01137 -0.02362 183 5PX -0.13380 -0.06355 -0.14727 0.03664 0.02661 184 5PY -0.00800 0.00412 -0.06484 0.18460 0.00555 185 5PZ -0.19915 -0.15122 0.06355 -0.02974 0.04184 186 10 O 1S -0.00006 0.00159 -0.00780 -0.00460 -0.00011 187 2S 0.00107 -0.03082 0.15428 0.09165 0.00165 188 3S -0.00151 0.05171 -0.26390 -0.13950 -0.00240 189 4PX -0.02961 -0.01227 0.01286 -0.00395 0.00814 190 4PY -0.00175 0.00130 -0.01354 0.01877 0.00085 191 4PZ -0.04380 -0.01333 -0.01143 0.00210 0.01255 192 5PX 0.09835 0.01983 0.02542 0.02741 -0.01839 193 5PY 0.00521 0.02149 -0.09649 -0.13276 -0.00309 194 5PZ 0.14512 0.03907 -0.00407 -0.01390 -0.02884 181 182 183 184 185 V V V V V EIGENVALUES -- 1.32802 1.33977 1.35780 1.35862 1.40552 1 1 Cu 1S 0.00000 0.00023 -0.00047 -0.00022 0.04253 2 2S -0.00004 0.00017 -0.00159 0.00353 0.05297 3 3S -0.00922 -0.00184 -0.00997 0.22135 0.57209 4 4PX -0.00016 0.01845 -0.00054 -0.00143 -0.03470 5 4PY -0.00004 0.00093 0.00014 0.00518 -0.00161 6 4PZ -0.00048 0.02874 -0.00143 0.00073 0.02263 7 5PX 0.02492 -0.56918 -0.37955 0.38178 1.17003 8 5PY -0.00198 -0.02926 -0.02421 0.33123 -0.18749 9 5PZ 0.03989 -0.88111 -0.55311 -0.26380 -0.74865 10 6PX -0.09830 0.52302 0.28330 -0.40682 -0.56469 11 6PY -0.00595 0.02575 0.01320 -0.04048 0.11165 12 6PZ -0.15388 0.80535 0.41819 0.26635 0.36100 13 7D 0 -0.04748 0.00887 -0.11436 0.03257 -0.07861 14 7D+1 0.02471 -0.01608 0.05686 -0.04364 0.03755 15 7D-1 -0.01599 0.21258 0.05327 -0.00974 0.17408 16 7D+2 0.02883 -0.01984 0.06204 0.09597 -0.14784 17 7D-2 -0.00740 0.13683 0.04133 0.02157 -0.28121 18 8D 0 0.14940 -0.01675 0.33539 -0.07871 0.21426 19 8D+1 -0.07755 0.04210 -0.16462 0.14126 -0.12253 20 8D-1 0.04949 -0.62134 -0.19888 0.00189 -0.51663 21 8D+2 -0.09046 0.05230 -0.17890 -0.26699 0.41508 22 8D-2 0.02300 -0.40078 -0.14932 -0.02012 0.83248 23 2 Cu 1S 0.00793 0.02578 -0.00677 0.06822 -0.00111 24 2S 0.07143 0.04483 -0.01564 0.13790 -0.01711 25 3S 1.18106 -0.24152 -0.03565 -0.56823 -0.23398 26 4PX 0.02237 -0.00173 0.00298 -0.00618 -0.00197 27 4PY 0.00116 0.00291 0.02533 -0.00837 -0.01519 28 4PZ 0.02008 0.00642 -0.00365 0.01565 -0.01022 29 5PX -0.38444 0.07982 -0.05146 0.18406 0.04785 30 5PY 0.08830 -0.62192 -0.65850 0.42296 0.84264 31 5PZ -0.84322 -0.13591 0.12987 -0.27031 0.13819 32 6PX -0.26692 0.04674 0.08398 0.00656 -0.10385 33 6PY -0.06953 0.68548 0.51495 -0.50682 -0.62374 34 6PZ 0.74381 0.21503 -0.14745 0.16480 -0.03789 35 7D 0 0.01058 -0.00147 0.00692 0.03486 -0.04419 36 7D+1 -0.20127 -0.05746 0.03409 -0.10921 0.05857 37 7D-1 0.02353 -0.02828 -0.03704 0.06155 0.04560 38 7D+2 -0.02116 0.01100 -0.02709 0.09477 -0.05820 39 7D-2 0.00616 -0.11723 -0.19545 0.08642 0.16004 40 8D 0 -0.02738 0.00479 -0.01622 -0.10942 0.13452 41 8D+1 0.58430 0.15985 -0.10009 0.31154 -0.16747 42 8D-1 -0.07194 0.09096 0.11461 -0.18018 -0.13877 43 8D+2 0.01731 -0.03137 0.07819 -0.26921 0.16199 44 8D-2 -0.02335 0.37109 0.55468 -0.26363 -0.49119 45 3 Cu 1S -0.00861 -0.02642 0.00622 0.06860 -0.00160 46 2S -0.07298 -0.04641 0.01487 0.13825 -0.01772 47 3S -1.17703 0.24589 0.04503 -0.56715 -0.22750 48 4PX 0.00902 0.00659 -0.00363 -0.01664 0.00911 49 4PY 0.00051 -0.00266 -0.02522 -0.00921 -0.01492 50 4PZ 0.02866 0.00108 0.00235 -0.00035 0.00665 51 5PX -0.61093 -0.17027 0.11697 0.31141 -0.13540 52 5PY -0.14623 0.62351 0.63812 0.43479 0.83493 53 5PZ -0.68892 -0.00925 -0.02143 -0.07851 -0.13684 54 6PX 0.78741 0.19173 -0.14986 -0.13702 0.01584 55 6PY 0.10001 -0.67742 -0.50001 -0.51677 -0.61690 56 6PZ 0.05496 0.16151 0.03779 -0.04939 0.14049 57 7D 0 0.14579 0.03704 0.01459 -0.00278 0.02069 58 7D+1 0.11849 0.04514 -0.03284 -0.08284 0.03726 59 7D-1 0.02876 -0.11700 -0.18884 -0.10334 -0.16787 60 7D+2 -0.07207 -0.02134 0.02856 0.12695 -0.08145 61 7D-2 0.02003 0.02208 0.04534 -0.01670 0.02040 62 8D 0 -0.38992 -0.10603 -0.03949 0.00978 -0.06698 63 8D+1 -0.36286 -0.12708 0.09316 0.22915 -0.10052 64 8D-1 -0.08685 0.37157 0.53836 0.31157 0.51341 65 8D+2 0.23301 0.05712 -0.08600 -0.36938 0.23508 66 8D-2 -0.05864 -0.06841 -0.12030 0.04437 -0.06384 67 4 Cu 1S 0.11672 -0.01759 0.02810 -0.04818 0.00678 68 2S 0.27918 -0.02056 0.05472 -0.11786 0.02581 69 3S 0.78718 0.44542 -0.44335 -0.28934 0.04584 70 4PX -0.01850 -0.00792 0.00175 0.01400 -0.00529 71 4PY 0.00014 -0.02019 -0.01584 0.00936 0.01682 72 4PZ -0.03618 -0.00454 0.00292 0.01059 -0.01082 73 5PX 0.39570 0.21664 0.04307 -0.30976 0.06459 74 5PY 0.01499 0.75838 0.85702 -0.53982 -0.82265 75 5PZ 1.07242 0.29670 -0.24687 -0.27905 0.21162 76 6PX 0.17772 -0.05504 -0.27151 0.11478 0.00477 77 6PY -0.03672 -0.72635 -0.82240 0.49451 0.70268 78 6PZ -0.90030 -0.03520 0.23290 -0.10251 -0.18117 79 7D 0 -0.07530 -0.01139 0.04178 -0.10135 0.05289 80 7D+1 -0.30153 -0.06273 0.00350 0.11314 -0.08859 81 7D-1 -0.02799 0.00233 -0.20498 -0.00748 0.08745 82 7D+2 -0.05597 -0.05195 0.03104 -0.00153 0.01874 83 7D-2 0.05135 -0.24139 0.07327 0.13021 0.15481 84 8D 0 0.22171 0.02576 -0.12709 0.31330 -0.16337 85 8D+1 0.85236 0.18965 -0.00808 -0.33455 0.26258 86 8D-1 0.08643 -0.01199 0.60973 0.01859 -0.25507 87 8D+2 0.13890 0.13833 -0.08046 0.02218 -0.07473 88 8D-2 -0.14905 0.70577 -0.19461 -0.39689 -0.46356 89 5 Cu 1S -0.11759 0.01843 -0.02787 -0.04870 0.00761 90 2S -0.28098 0.02254 -0.05392 -0.11831 0.02731 91 3S -0.78276 -0.44975 0.45113 -0.26391 0.03489 92 4PX -0.02528 -0.00174 0.00139 -0.00422 0.00718 93 4PY -0.00253 0.01998 0.01589 0.00865 0.01749 94 4PZ -0.03165 -0.00984 0.00217 -0.01723 0.00828 95 5PX 0.81700 0.21037 -0.21628 0.13842 -0.13993 96 5PY 0.05537 -0.75477 -0.84785 -0.52886 -0.83110 97 5PZ 0.79744 0.35181 -0.02537 0.41251 -0.09926 98 6PX -0.88986 -0.03911 0.29494 0.13183 0.14455 99 6PY -0.00297 0.72702 0.80565 0.50425 0.70887 100 6PZ -0.20676 -0.09549 -0.19185 -0.09110 0.03528 101 7D 0 0.21259 0.09191 -0.01348 0.10518 -0.04134 102 7D+1 0.22967 0.03299 -0.00670 0.01149 -0.02528 103 7D-1 0.05972 -0.21308 -0.01754 -0.11286 -0.17630 104 7D+2 -0.02531 0.01722 -0.03142 -0.11447 0.09029 105 7D-2 -0.03564 0.09991 -0.22062 0.04968 -0.01557 106 8D 0 -0.58437 -0.26495 0.02755 -0.30284 0.10995 107 8D+1 -0.66260 -0.10051 0.02450 -0.03196 0.07793 108 8D-1 -0.16806 0.62143 0.07215 0.34798 0.52296 109 8D+2 0.07559 -0.03406 0.08893 0.35775 -0.28270 110 8D-2 0.10821 -0.29549 0.64575 -0.14717 0.03988 111 6 Cu 1S 0.00097 -0.00053 -0.00011 0.01250 0.02955 112 2S 0.00245 -0.00114 0.00031 0.01217 0.05608 113 3S -0.00058 -0.00255 0.00654 0.60838 -0.56154 114 4PX 0.00929 -0.01249 0.00240 0.02901 0.00544 115 4PY 0.00072 -0.00092 0.00029 0.00308 -0.00782 116 4PZ 0.01455 -0.01978 0.00430 -0.01895 -0.00318 117 5PX -0.23729 0.67501 0.34251 -0.71272 -0.57191 118 5PY -0.01740 0.03983 0.01223 -0.37147 0.25947 119 5PZ -0.37416 1.05344 0.50161 0.47759 0.36288 120 6PX 0.12998 -0.61460 -0.45011 0.76409 0.76316 121 6PY 0.01192 -0.03718 -0.01721 -0.18821 -0.17870 122 6PZ 0.21155 -0.96152 -0.66128 -0.49534 -0.48778 123 7D 0 -0.00053 -0.10855 0.10688 -0.00501 -0.01981 124 7D+1 0.00478 0.04561 -0.06076 -0.02080 0.01974 125 7D-1 -0.10106 0.21200 0.10714 0.19615 0.04249 126 7D+2 0.00775 0.04708 -0.06772 0.03022 -0.04920 127 7D-2 -0.06549 0.14116 0.06831 -0.30078 -0.06922 128 8D 0 0.02193 0.31801 -0.30322 0.01958 0.05709 129 8D+1 -0.02400 -0.13258 0.17464 0.08269 -0.06752 130 8D-1 0.28844 -0.64037 -0.34919 -0.57615 -0.15112 131 8D+2 -0.03379 -0.13687 0.19503 -0.09991 0.14806 132 8D-2 0.18598 -0.42607 -0.22394 0.88409 0.24351 133 7 Cu 1S 0.00046 -0.00098 -0.00015 0.04264 -0.07966 134 2S 0.00170 -0.00291 -0.00066 0.10719 -0.17815 135 3S 0.00806 -0.00629 -0.00287 0.37387 0.13848 136 4PX 0.01310 -0.00638 0.00300 -0.00608 0.01448 137 4PY 0.00066 -0.00016 0.00027 -0.00034 -0.02359 138 4PZ 0.02037 -0.00992 0.00448 0.00404 -0.00841 139 5PX -0.05381 0.02889 -0.35641 0.22578 -0.08783 140 5PY -0.00026 -0.00469 -0.01390 -0.09517 -0.13028 141 5PZ -0.09086 0.05098 -0.54297 -0.15037 0.05674 142 6PX 0.04973 0.04410 0.29076 -0.13533 -0.08675 143 6PY 0.00263 0.00260 0.01204 0.13569 0.03199 144 6PZ 0.07522 0.06846 0.44151 0.08881 0.05832 145 7D 0 -0.05744 0.02805 -0.11057 -0.00970 0.00316 146 7D+1 0.02632 -0.01312 0.05121 0.04281 -0.04428 147 7D-1 0.06702 -0.02091 0.10072 -0.02089 0.02228 148 7D+2 0.02840 -0.01541 0.05776 -0.05452 0.04962 149 7D-2 0.04551 -0.01339 0.06936 0.03163 -0.03064 150 8D 0 0.14993 -0.07243 0.34423 0.01592 -0.01053 151 8D+1 -0.06869 0.03403 -0.15830 -0.14312 0.09967 152 8D-1 -0.17384 0.04901 -0.33069 0.06651 -0.03912 153 8D+2 -0.07416 0.04023 -0.17863 0.15429 -0.11788 154 8D-2 -0.11762 0.03061 -0.22631 -0.10328 0.04965 155 8 Cu 1S 0.00039 0.00058 0.00012 0.09777 0.03126 156 2S 0.00060 0.00270 -0.00022 0.24016 0.09424 157 3S -0.00694 0.01097 -0.01089 0.30065 0.38667 158 4PX 0.00715 0.01292 -0.00922 -0.01844 -0.00754 159 4PY 0.00027 0.00088 -0.00030 -0.01565 -0.00180 160 4PZ 0.01093 0.02023 -0.01449 0.01229 0.00474 161 5PX 0.06975 -0.04650 0.30755 0.27877 0.03088 162 5PY 0.00835 -0.01227 0.02085 -0.10521 -0.26595 163 5PZ 0.10573 -0.07409 0.47567 -0.17198 -0.00869 164 6PX -0.03227 0.03509 -0.18387 -0.04535 0.13352 165 6PY -0.00407 0.00435 -0.01193 0.05122 0.05807 166 6PZ -0.04372 0.04611 -0.27669 0.02517 -0.08935 167 7D 0 -0.00218 -0.04487 0.09724 -0.01108 0.01587 168 7D+1 0.00171 0.02638 -0.05897 0.10401 -0.00003 169 7D-1 -0.00714 -0.07687 0.15859 0.00850 -0.01017 170 7D+2 0.00081 0.03221 -0.06658 -0.11338 0.02465 171 7D-2 -0.00518 -0.04647 0.09858 -0.01340 0.02018 172 8D 0 -0.00508 0.11974 -0.27414 0.02236 -0.03796 173 8D+1 0.00195 -0.06836 0.16655 -0.28490 0.03195 174 8D-1 -0.00167 0.17630 -0.46118 -0.01997 0.03654 175 8D+2 0.00592 -0.08467 0.18931 0.29743 -0.08555 176 8D-2 0.00098 0.10498 -0.28633 0.02957 -0.06799 177 9 C 1S 0.00003 -0.00006 0.00006 0.00742 -0.02013 178 2S -0.00032 0.00050 -0.00173 -0.17317 0.44280 179 3S -0.00082 -0.00188 0.00436 0.31818 -0.93158 180 4PX 0.00832 -0.04174 0.00250 0.04998 -0.12494 181 4PY -0.00033 -0.00039 -0.00126 -0.12118 0.41297 182 4PZ 0.01224 -0.06304 0.00371 -0.02828 0.06760 183 5PX -0.00132 0.07197 0.06758 -0.04635 -0.12663 184 5PY -0.00103 0.00284 0.00426 0.13118 -0.14744 185 5PZ -0.00334 0.11200 0.09931 0.02733 0.08578 186 10 O 1S 0.00004 -0.00002 -0.00003 -0.00122 0.00106 187 2S -0.00032 -0.00044 0.00091 0.03970 -0.13482 188 3S -0.00017 0.00159 -0.00252 -0.10787 0.47541 189 4PX 0.00185 0.00680 0.00363 0.01400 -0.02919 190 4PY -0.00022 0.00079 -0.00004 -0.00723 0.07678 191 4PZ 0.00268 0.01087 0.00535 -0.00860 0.01593 192 5PX -0.00698 -0.01070 -0.02148 -0.00577 -0.01688 193 5PY -0.00010 0.00055 -0.00182 -0.07667 0.14314 194 5PZ -0.01055 -0.01629 -0.03277 0.00572 0.00576 186 187 188 189 190 V V V V V EIGENVALUES -- 1.65347 1.74012 1.90817 2.04863 2.05683 1 1 Cu 1S 0.25505 -0.05485 -0.00060 -0.00269 -0.06016 2 2S 0.60773 -0.07582 -0.00086 -0.00576 -0.09180 3 3S -1.31455 0.31050 -0.00409 -0.00852 1.40974 4 4PX -0.00677 -0.01386 -0.01318 -0.00074 -0.04598 5 4PY 0.02066 -0.03252 -0.00079 0.00105 0.00380 6 4PZ 0.00376 0.01029 -0.01924 -0.00135 0.02980 7 5PX 0.18286 -0.09762 -0.11563 0.09909 1.31321 8 5PY -0.54862 0.28110 -0.00687 -0.01184 0.39405 9 5PZ -0.09797 0.06174 -0.19111 0.16912 -0.86857 10 6PX 0.48332 -0.30019 -0.01171 0.31326 -0.54899 11 6PY -0.52823 0.14391 -0.00180 0.01452 -0.05581 12 6PZ -0.29248 0.19508 -0.01163 0.44840 0.36625 13 7D 0 0.05487 -0.01411 0.02953 0.04163 0.00897 14 7D+1 0.03174 0.02040 -0.01397 -0.02135 -0.06033 15 7D-1 -0.02089 0.01482 -0.01913 0.00005 0.01236 16 7D+2 0.06385 -0.03995 -0.01580 -0.02397 0.07010 17 7D-2 0.04259 -0.02565 -0.01454 -0.00040 -0.01625 18 8D 0 -0.19178 0.05132 -0.09715 -0.16728 -0.03071 19 8D+1 -0.10277 -0.06899 0.04750 0.08561 0.22454 20 8D-1 0.08118 -0.04099 0.03308 0.00159 -0.04424 21 8D+2 -0.22946 0.14298 0.05398 0.09586 -0.25586 22 8D-2 -0.16109 0.07406 0.02828 0.00338 0.05829 23 2 Cu 1S -0.09130 -0.50732 -0.89103 -0.57772 0.07891 24 2S -0.20167 -0.97426 -1.63059 -1.23152 0.12485 25 3S -0.05662 2.04580 4.02725 -0.67628 -1.10249 26 4PX -0.00702 0.01643 0.04332 -0.03879 -0.01035 27 4PY -0.00516 0.00113 -0.00021 0.00248 0.00061 28 4PZ -0.00071 0.01373 0.00829 0.00021 -0.00436 29 5PX 0.12699 -0.17830 -0.30575 1.63732 0.21697 30 5PY -0.18925 0.21016 -0.05984 -0.09034 0.61660 31 5PZ 0.13543 0.09856 -0.67691 -0.21144 0.02957 32 6PX -0.05300 -0.44305 -0.64465 -0.48679 -0.19757 33 6PY 0.24799 -0.00986 0.25745 0.02471 -0.52482 34 6PZ -0.13089 0.06269 0.31641 0.95063 0.14970 35 7D 0 -0.02565 -0.00215 -0.02403 -0.05064 -0.01522 36 7D+1 0.02861 -0.04319 -0.01807 -0.05215 0.01696 37 7D-1 -0.00344 0.00918 -0.00629 0.00662 0.01849 38 7D+2 -0.00913 0.01518 -0.01666 0.11732 -0.00888 39 7D-2 -0.01378 0.01526 -0.00406 -0.01851 0.02675 40 8D 0 0.07958 0.01433 0.09115 0.16523 0.05478 41 8D+1 -0.09239 0.11151 0.08747 0.20103 -0.05294 42 8D-1 0.02070 -0.02987 0.01761 -0.02670 -0.08620 43 8D+2 0.04057 -0.05473 0.03017 -0.41694 0.02969 44 8D-2 0.06054 -0.05654 0.02237 0.06625 -0.11888 45 3 Cu 1S -0.09897 -0.52216 0.87583 0.59315 0.08012 46 2S -0.21676 -0.99997 1.60136 1.26220 0.12773 47 3S -0.02543 2.14163 -3.97666 0.66645 -1.09753 48 4PX -0.00206 -0.00555 -0.01016 0.01610 -0.00026 49 4PY -0.00493 -0.00003 0.00176 -0.00396 0.00109 50 4PZ 0.00674 -0.02193 0.04239 -0.03542 0.01106 51 5PX -0.05888 -0.16594 -0.50145 -0.86481 0.04155 52 5PY -0.19915 0.20822 0.02317 0.12721 0.60773 53 5PZ -0.16111 0.14045 -0.55590 1.42664 -0.23326 54 6PX 0.08120 -0.23602 0.56083 1.06414 -0.20118 55 6PY 0.25518 0.01049 -0.25592 0.02157 -0.52272 56 6PZ 0.09379 0.38796 -0.43767 -0.07095 0.14067 57 7D 0 0.01707 -0.01600 0.01774 -0.06454 0.01057 58 7D+1 0.00499 -0.03471 0.02109 0.11169 0.00632 59 7D-1 0.01404 -0.01871 -0.00356 -0.01874 -0.03233 60 7D+2 -0.03478 0.02314 0.02052 -0.04995 -0.02081 61 7D-2 -0.00443 -0.00232 -0.00202 0.01554 -0.00711 62 8D 0 -0.04485 0.02710 -0.05659 0.21582 -0.03682 63 8D+1 -0.02136 0.10081 -0.10528 -0.39807 -0.01783 64 8D-1 -0.06306 0.06517 0.01857 0.06475 0.14503 65 8D+2 0.11706 -0.06263 -0.05088 0.19402 0.06880 66 8D-2 0.01211 0.00512 -0.00059 -0.05737 0.03427 67 4 Cu 1S -0.11090 0.47581 0.62275 -0.90797 -0.12900 68 2S -0.23793 1.06075 1.14396 -1.85583 -0.27144 69 3S 0.50050 -1.09872 -3.18984 0.67143 0.12242 70 4PX 0.00807 -0.01454 0.05281 0.02707 0.00444 71 4PY -0.00552 -0.00510 -0.00124 -0.00203 -0.01715 72 4PZ -0.00544 -0.02830 -0.00694 -0.00317 0.00203 73 5PX -0.19031 -0.34968 -0.98550 -1.49232 -0.18662 74 5PY -0.13968 -0.18543 -0.08571 0.13674 -0.04647 75 5PZ 0.12596 1.18397 0.11273 0.32659 -0.09134 76 6PX 0.25480 -0.19276 0.38015 1.50069 -0.10583 77 6PY -0.15920 -0.11064 -0.09588 -0.20887 -0.20746 78 6PZ -0.08107 0.31114 -1.44478 -1.23364 -0.00819 79 7D 0 -0.02441 -0.07151 -0.02388 -0.03168 0.00170 80 7D+1 0.01492 0.06060 -0.00831 -0.04119 -0.00475 81 7D-1 -0.00042 0.02118 0.01937 -0.00303 -0.05670 82 7D+2 0.03190 0.06041 0.09046 0.10078 0.01044 83 7D-2 -0.00162 -0.00708 -0.02184 -0.00461 0.02350 84 8D 0 0.07673 0.23359 0.07762 0.09870 0.00116 85 8D+1 -0.03539 -0.21596 0.02057 0.18123 0.01994 86 8D-1 0.00037 -0.09344 -0.07593 0.01041 0.19180 87 8D+2 -0.09590 -0.22322 -0.30080 -0.36519 -0.03420 88 8D-2 -0.00593 0.02748 0.07776 0.01629 -0.09998 89 5 Cu 1S -0.10913 0.49609 -0.61235 0.91358 -0.12603 90 2S -0.23449 1.09830 -1.12049 1.86539 -0.26553 91 3S 0.48472 -1.22642 3.18101 -0.69144 0.11821 92 4PX 0.00871 0.02037 -0.02717 -0.01437 0.00039 93 4PY -0.00550 -0.00320 0.00247 0.00241 -0.01684 94 4PZ -0.00521 0.02394 0.04595 0.02311 -0.00406 95 5PX -0.19779 -1.20352 0.46506 0.92488 0.01114 96 5PY -0.13988 -0.23565 0.05106 -0.16560 -0.05084 97 5PZ 0.13497 -0.13286 -0.86057 -1.23379 0.20777 98 6PX 0.19706 -0.34871 -1.47136 -1.75209 -0.03127 99 6PY -0.15900 -0.10989 0.03238 0.17430 -0.17553 100 6PZ -0.19237 0.08340 -0.24779 0.87151 0.11126 101 7D 0 0.03901 0.10080 -0.06232 -0.05612 0.00375 102 7D+1 -0.01879 -0.02659 0.05306 0.08648 -0.00841 103 7D-1 0.00367 0.00376 -0.01801 -0.00891 0.00118 104 7D+2 -0.00378 -0.03724 -0.03963 -0.04961 0.00491 105 7D-2 -0.00149 -0.02723 0.02646 0.00003 0.06028 106 8D 0 -0.11280 -0.35991 0.21011 0.17923 -0.01277 107 8D+1 0.06515 0.08242 -0.16995 -0.32418 0.03477 108 8D-1 -0.00004 -0.00949 0.06052 0.03039 0.01529 109 8D+2 0.00969 0.11204 0.13083 0.20312 -0.01264 110 8D-2 0.00138 0.11230 -0.09984 0.00066 -0.21146 111 6 Cu 1S 0.07077 -0.15972 -0.00138 -0.01373 0.40511 112 2S 0.21030 -0.27439 -0.00164 -0.02856 0.85953 113 3S 0.91999 0.10138 0.00565 0.01038 -0.53278 114 4PX -0.00451 0.00365 -0.01420 0.00343 0.03814 115 4PY 0.02597 0.01562 -0.00026 -0.00028 -0.00716 116 4PZ 0.00216 -0.00238 -0.02173 0.00549 -0.02443 117 5PX 0.16847 -0.50791 -0.18156 0.00292 -1.29840 118 5PY -0.81924 0.12621 -0.01469 0.01307 0.16478 119 5PZ -0.08026 0.32907 -0.27167 -0.02032 0.83825 120 6PX -0.58200 -0.25504 -0.33363 0.44581 1.86755 121 6PY 0.26242 -0.02911 -0.00648 0.01813 -1.05080 122 6PZ 0.36848 0.18618 -0.48149 0.70231 -1.17719 123 7D 0 0.02641 0.00263 0.00881 0.05704 0.01540 124 7D+1 -0.02581 0.04140 -0.00712 -0.02977 0.11558 125 7D-1 0.00564 -0.02258 0.05534 -0.00766 0.01168 126 7D+2 0.06986 -0.03547 -0.00855 -0.03267 -0.07565 127 7D-2 -0.00408 0.03258 0.03606 -0.00738 -0.01631 128 8D 0 -0.08033 0.00366 -0.04024 -0.21762 -0.05916 129 8D+1 0.08829 -0.13013 0.02782 0.11408 -0.42840 130 8D-1 -0.01813 0.06049 -0.15157 0.01956 -0.03615 131 8D+2 -0.22156 0.13086 0.03280 0.12468 0.27753 132 8D-2 0.01345 -0.08505 -0.09810 0.02205 0.04894 133 7 Cu 1S -0.18082 -0.57926 -0.00648 0.00498 0.95591 134 2S -0.37006 -1.26196 -0.01395 0.00965 1.85086 135 3S 0.68952 -1.61777 -0.02158 -0.00313 -2.55243 136 4PX 0.00422 0.02311 -0.00514 0.00655 0.00357 137 4PY -0.00784 0.02721 -0.00010 0.00033 0.01684 138 4PZ -0.00248 -0.01562 -0.00864 0.00988 -0.00290 139 5PX -0.04648 -0.99467 0.17757 -0.01308 0.67747 140 5PY -0.00174 -1.36109 -0.00916 0.00593 -0.25885 141 5PZ 0.02802 0.69019 0.29794 -0.02233 -0.43529 142 6PX 0.13114 0.17237 -0.29204 -0.34836 -1.01181 143 6PY -0.00217 0.29680 -0.01188 -0.02440 0.27147 144 6PZ -0.08239 -0.11979 -0.45182 -0.54250 0.65349 145 7D 0 -0.00231 -0.03345 0.06121 -0.04805 -0.00715 146 7D+1 -0.01531 -0.02295 -0.02738 0.02255 0.05583 147 7D-1 0.00941 -0.09428 -0.08364 0.03937 0.00365 148 7D+2 0.01120 -0.04505 -0.03052 0.02524 -0.06056 149 7D-2 -0.01405 0.14138 -0.05437 0.02663 -0.00683 150 8D 0 0.00701 0.10798 -0.20241 0.15012 0.01248 151 8D+1 0.03792 0.07876 0.09017 -0.07134 -0.22037 152 8D-1 -0.02414 0.31127 0.28294 -0.10346 -0.01392 153 8D+2 -0.02598 0.14284 0.10076 -0.08025 0.21195 154 8D-2 0.03573 -0.46617 0.18334 -0.06989 0.02338 155 8 Cu 1S 0.09757 -0.70398 -0.00750 0.00347 -1.14120 156 2S 0.19054 -1.42442 -0.01534 0.00823 -2.19545 157 3S -0.78175 0.21681 -0.00817 0.02563 3.73208 158 4PX 0.00010 0.00632 -0.00343 0.00246 -0.00513 159 4PY -0.00346 -0.01409 -0.00040 0.00054 0.02394 160 4PZ 0.00012 -0.00360 -0.00552 0.00439 0.00251 161 5PX 0.12768 -0.55547 0.04951 0.06475 -0.80531 162 5PY 0.17592 0.83555 0.01702 -0.00840 -0.17125 163 5PZ -0.09040 0.33751 0.08899 0.07305 0.53170 164 6PX -0.32345 0.33395 -0.10577 -0.39781 1.06560 165 6PY -0.15251 -0.45432 -0.01806 -0.02095 0.41492 166 6PZ 0.21566 -0.21091 -0.15841 -0.61014 -0.71317 167 7D 0 -0.00483 -0.04317 0.02034 -0.01530 0.00360 168 7D+1 0.01710 -0.00304 -0.01397 0.01031 -0.07719 169 7D-1 -0.00165 0.04356 0.06553 -0.02424 0.02540 170 7D+2 -0.02339 -0.06609 -0.01750 0.01034 0.07790 171 7D-2 0.00059 -0.07503 0.04012 -0.01382 -0.03650 172 8D 0 0.01432 0.14009 -0.05973 0.04879 -0.00172 173 8D+1 -0.07080 0.03335 0.04219 -0.03198 0.30717 174 8D-1 0.00307 -0.13955 -0.21058 0.05333 -0.09636 175 8D+2 0.08722 0.19423 0.05325 -0.03107 -0.28760 176 8D-2 0.00137 0.23949 -0.12893 0.02824 0.14019 177 9 C 1S -0.02184 -0.00409 -0.00010 0.00000 0.00221 178 2S -0.10126 0.13380 0.00162 -0.00161 0.03536 179 3S -2.51231 -0.07544 -0.01310 -0.01370 -0.72761 180 4PX -0.07674 -0.01502 0.03130 -0.00165 0.05435 181 4PY 0.24087 0.10298 0.00406 -0.00023 0.00969 182 4PZ 0.04021 0.00571 0.04865 -0.00176 -0.03600 183 5PX -0.25472 -0.17320 -0.18238 -0.02720 -0.51588 184 5PY 0.76118 -0.15523 -0.00703 0.00942 0.08537 185 5PZ 0.13439 0.12201 -0.26929 -0.04401 0.33262 186 10 O 1S 0.08223 -0.00028 0.00027 0.00029 0.01015 187 2S -1.90351 -0.00165 -0.00793 -0.00919 -0.30926 188 3S 3.58591 0.02816 0.01693 0.02007 0.68808 189 4PX 0.02104 -0.04078 -0.04042 -0.00091 -0.04081 190 4PY -0.04762 0.01855 -0.00194 0.00011 -0.02618 191 4PZ -0.01217 0.02700 -0.06100 -0.00258 0.02791 192 5PX -0.37747 0.12029 0.12418 0.00659 0.11943 193 5PY 1.05038 0.01293 0.01100 0.00415 0.23419 194 5PZ 0.20814 -0.08216 0.19002 0.01768 -0.08732 191 192 193 194 V V V V EIGENVALUES -- 2.38276 3.04088 3.92431 10.25134 1 1 Cu 1S 0.42644 -0.02697 0.88125 -3.34797 2 2S 0.93345 -0.07247 1.48806 -5.41780 3 3S 2.38511 -1.17088 -5.37648 9.49332 4 4PX 0.01692 0.05472 0.01136 0.01069 5 4PY -0.09614 0.03915 -0.02527 -0.07179 6 4PZ -0.00777 -0.03681 -0.00644 -0.00466 7 5PX -0.30571 -1.57454 0.81145 -2.30961 8 5PY 3.08861 -0.65463 -2.53773 7.39188 9 5PZ 0.09473 1.04208 -0.44796 1.25991 10 6PX -0.64619 -0.58115 -0.34767 2.18746 11 6PY 0.14185 -0.65594 0.70544 0.03241 12 6PZ 0.42404 0.40197 0.20814 -1.43002 13 7D 0 0.02029 0.00440 0.00448 -0.03734 14 7D+1 0.00261 0.03294 0.01149 -0.00317 15 7D-1 0.02153 -0.02361 -0.00574 0.02687 16 7D+2 0.03352 -0.02419 -0.00348 -0.05859 17 7D-2 -0.02928 0.03672 0.00977 -0.04759 18 8D 0 -0.06003 -0.00509 -0.05181 0.29405 19 8D+1 -0.00692 -0.13006 -0.05339 0.04477 20 8D-1 -0.08614 0.08718 0.04600 -0.20102 21 8D+2 -0.10032 0.11602 -0.03521 0.44510 22 8D-2 0.12077 -0.13372 -0.08018 0.35822 23 2 Cu 1S -0.43623 1.04717 -0.31064 -0.50612 24 2S -0.88082 1.93288 -0.50928 -0.77410 25 3S -0.66003 -1.75077 -0.75042 -1.72907 26 4PX -0.01894 -0.02840 0.01604 0.03327 27 4PY 0.01711 0.00158 -0.00298 0.00935 28 4PZ -0.00314 -0.00505 0.00901 0.00932 29 5PX 1.01426 -0.57320 -0.02180 0.55293 30 5PY -0.08023 -0.20441 -0.37615 0.44162 31 5PZ 0.34048 -0.02563 -0.06506 0.05293 32 6PX -0.26669 -0.06907 0.18417 0.09056 33 6PY -0.16495 -0.35404 -0.78136 1.41297 34 6PZ -0.44143 -0.38794 0.28543 0.32194 35 7D 0 -0.06582 0.02167 -0.00128 -0.00395 36 7D+1 0.05340 0.01775 0.02312 0.00824 37 7D-1 -0.01927 -0.01191 0.00214 -0.00293 38 7D+2 0.03111 -0.00107 -0.00647 0.02033 39 7D-2 -0.02045 -0.01485 0.01722 0.00454 40 8D 0 0.25940 -0.09794 0.00748 0.03230 41 8D+1 -0.20023 -0.07184 -0.09289 -0.05041 42 8D-1 0.06783 0.04854 -0.00567 0.01309 43 8D+2 -0.10671 0.00591 0.03442 -0.13553 44 8D-2 0.05859 0.05775 -0.04924 -0.05017 45 3 Cu 1S -0.42095 1.04865 -0.30905 -0.50577 46 2S -0.84875 1.93533 -0.50612 -0.77357 47 3S -0.62182 -1.76353 -0.75236 -1.73412 48 4PX -0.00502 -0.00706 -0.00169 0.00473 49 4PY 0.01766 0.00267 -0.00376 0.00786 50 4PZ 0.01683 0.02802 -0.01821 -0.03453 51 5PX 0.08407 -0.20715 0.05989 0.16453 52 5PY -0.11907 -0.18619 -0.37165 0.42135 53 5PZ -1.01792 0.54162 0.06654 -0.54684 54 6PX 0.32493 0.34633 -0.16518 -0.30347 55 6PY -0.14148 -0.33267 -0.79546 1.39131 56 6PZ 0.43454 0.23733 -0.25236 -0.28207 57 7D 0 0.06945 0.00370 0.01157 0.02116 58 7D+1 -0.01710 0.02550 0.01755 -0.00471 59 7D-1 0.02870 0.01989 -0.01573 -0.00115 60 7D+2 -0.05192 0.00704 -0.01309 0.00570 61 7D-2 0.00578 0.00641 0.00503 0.00464 62 8D 0 -0.25812 -0.01141 -0.03950 -0.14125 63 8D+1 0.06807 -0.11056 -0.07189 0.03770 64 8D-1 -0.08817 -0.07868 0.04466 0.02878 65 8D+2 0.20925 -0.03479 0.05987 -0.03629 66 8D-2 -0.02397 -0.02796 -0.01446 -0.03267 67 4 Cu 1S -0.40880 -0.13328 -1.12150 -1.17661 68 2S -0.84323 -0.19725 -1.90340 -1.88647 69 3S -1.31628 2.41996 5.38739 0.56482 70 4PX 0.02045 0.00755 -0.04522 -0.05229 71 4PY 0.01483 0.00075 -0.02350 0.03672 72 4PZ 0.00059 -0.04953 -0.05434 -0.02962 73 5PX -1.14014 -0.41488 0.50868 -0.68049 74 5PY 0.31621 0.12328 -0.45363 1.08527 75 5PZ -0.22785 1.12988 0.66147 -0.11114 76 6PX 0.66683 1.12145 0.89852 -0.26350 77 6PY 0.42397 0.47620 -0.09433 -0.38885 78 6PZ -0.98244 -1.30309 1.32471 0.98864 79 7D 0 -0.06337 -0.02650 -0.00644 -0.00765 80 7D+1 0.02777 -0.02046 0.00853 0.00899 81 7D-1 0.00675 0.01604 -0.00776 0.00064 82 7D+2 0.02284 0.04008 0.00845 -0.00248 83 7D-2 0.00293 -0.00741 -0.00328 -0.01004 84 8D 0 0.25607 0.09901 0.01361 0.06568 85 8D+1 -0.11220 0.07332 -0.02896 -0.07551 86 8D-1 -0.00720 -0.06362 0.01721 0.02104 87 8D+2 -0.07656 -0.17171 -0.04337 -0.00049 88 8D-2 -0.00660 0.03352 -0.01180 0.10730 89 5 Cu 1S -0.38447 -0.13749 -1.12031 -1.17022 90 2S -0.79435 -0.20561 -1.90066 -1.87754 91 3S -1.29238 2.40748 5.35799 0.52928 92 4PX 0.00705 0.04789 0.03171 0.00466 93 4PY 0.01410 0.00285 -0.01916 0.03938 94 4PZ -0.01896 0.01316 0.06444 0.05762 95 5PX -0.24488 -1.18877 -0.37598 -0.20527 96 5PY 0.35258 0.08159 -0.50601 1.11080 97 5PZ 1.07745 -0.08117 -0.71136 0.62340 98 6PX 1.10803 1.60642 -0.84252 -0.98338 99 6PY 0.44352 0.49700 -0.16286 -0.44856 100 6PZ -0.21317 -0.51144 -1.34023 -0.13835 101 7D 0 0.04934 0.02242 0.01257 0.00529 102 7D+1 -0.02851 -0.04436 -0.00175 0.00202 103 7D-1 -0.00483 0.00123 0.00658 0.00932 104 7D+2 -0.04293 0.01279 -0.00346 -0.01060 105 7D-2 -0.00861 -0.01897 0.00537 -0.00515 106 8D 0 -0.18773 -0.10118 -0.05312 -0.05725 107 8D+1 0.11062 0.17144 0.00517 -0.00631 108 8D-1 0.00770 -0.01020 0.00117 -0.11011 109 8D+2 0.18460 -0.05951 -0.00381 0.07949 110 8D-2 0.01897 0.07609 -0.01997 0.02846 111 6 Cu 1S 1.36736 0.31084 -1.25073 -0.07142 112 2S 2.70460 0.53904 -2.07089 -0.16463 113 3S -0.27410 -1.44434 3.58488 -0.39670 114 4PX -0.00443 0.01883 0.03009 0.00447 115 4PY 0.02375 -0.03796 0.07081 -0.00621 116 4PZ 0.00213 -0.01097 -0.02181 -0.00265 117 5PX -0.37128 -0.69006 -0.01229 -0.04909 118 5PY -1.67792 0.83388 -0.74415 0.45797 119 5PZ 0.29783 0.41893 0.03307 0.01698 120 6PX -0.22741 0.97260 0.61793 -0.62268 121 6PY 0.82916 -0.44078 -0.81053 -0.65894 122 6PZ 0.12921 -0.61319 -0.37344 0.42898 123 7D 0 0.04296 -0.01228 0.01462 -0.00940 124 7D+1 0.01585 0.04269 0.00792 0.00876 125 7D-1 0.00658 0.01136 0.00322 -0.00240 126 7D+2 0.05876 -0.05797 0.01865 -0.02430 127 7D-2 -0.00274 -0.02013 -0.00242 0.00191 128 8D 0 -0.15890 0.05088 -0.05057 0.05083 129 8D+1 -0.07542 -0.17092 -0.01415 -0.03682 130 8D-1 -0.01880 -0.03983 -0.01015 0.01266 131 8D+2 -0.20080 0.23572 -0.07636 0.12192 132 8D-2 0.00149 0.07230 0.00662 -0.00998 133 7 Cu 1S -0.40351 -1.17840 -0.28039 -0.52409 134 2S -0.71497 -2.20127 -0.48544 -0.76754 135 3S 2.11596 1.06279 -2.21258 -1.46578 136 4PX -0.02020 -0.01315 -0.00514 -0.03249 137 4PY -0.00795 -0.00849 -0.00328 -0.00949 138 4PZ 0.01355 0.00882 0.00339 0.02140 139 5PX 0.06858 -0.87386 -0.00617 -0.39850 140 5PY 0.19280 -0.48059 -0.52853 -0.00357 141 5PZ -0.05213 0.58774 0.02164 0.26064 142 6PX -0.13159 -0.49578 0.07737 -0.26528 143 6PY 0.49825 0.60346 -0.76486 -0.35133 144 6PZ 0.05683 0.29558 -0.02530 0.18130 145 7D 0 0.01306 -0.01525 -0.00572 0.00815 146 7D+1 -0.00391 -0.03353 -0.00712 0.01133 147 7D-1 0.00151 -0.00580 0.01244 -0.00841 148 7D+2 0.02739 0.00247 -0.00190 0.00313 149 7D-2 0.00088 0.00613 -0.01978 0.01416 150 8D 0 -0.04968 0.06595 0.02802 -0.03750 151 8D+1 0.01750 0.15045 0.02399 -0.01863 152 8D-1 0.00138 0.03009 -0.04688 0.05088 153 8D+2 -0.10514 -0.01492 0.02072 -0.04277 154 8D-2 -0.01326 -0.03427 0.07558 -0.08415 155 8 Cu 1S 0.12304 -0.70794 -0.61250 -0.02642 156 2S 0.16828 -1.35551 -1.00104 -0.02478 157 3S -0.74541 0.02547 -1.76748 -1.61359 158 4PX 0.01448 -0.00148 -0.02566 0.00246 159 4PY -0.01504 -0.00325 0.02435 0.00063 160 4PZ -0.00873 0.00110 0.01574 -0.00161 161 5PX -0.37445 -0.62606 0.10760 -0.16932 162 5PY 0.24515 0.84162 0.35054 0.13563 163 5PZ 0.23457 0.37929 -0.07968 0.10615 164 6PX -0.32394 -0.30760 -0.37876 0.15078 165 6PY -0.30791 0.27854 0.66871 0.53367 166 6PZ 0.21354 0.19027 0.21256 -0.10918 167 7D 0 -0.00333 -0.02228 0.00166 0.01025 168 7D+1 -0.05501 -0.03170 0.02544 0.00477 169 7D-1 0.00781 0.00882 -0.00909 -0.00477 170 7D+2 0.04532 -0.00883 -0.02103 0.01301 171 7D-2 -0.01259 -0.01677 0.01386 0.00894 172 8D 0 0.00421 0.09126 0.00291 -0.05031 173 8D+1 0.18320 0.13954 -0.09805 -0.02085 174 8D-1 -0.03269 -0.04058 0.02781 0.02254 175 8D+2 -0.16364 0.02712 0.09632 -0.06620 176 8D-2 0.05037 0.07530 -0.04079 -0.04263 177 9 C 1S -0.00523 -0.00239 0.01182 -0.05301 178 2S -0.12910 -0.16755 0.32248 -1.04306 179 3S 1.86838 0.41149 -0.78867 4.76267 180 4PX 0.03645 -0.06700 0.01331 -0.02890 181 4PY -0.04758 -0.07100 -0.02549 0.15067 182 4PZ -0.02189 0.04581 -0.00779 0.01397 183 5PX -0.07168 0.64336 0.66666 -1.74391 184 5PY -0.36345 0.56406 -1.91233 4.26138 185 5PZ 0.06180 -0.43575 -0.36860 0.99582 186 10 O 1S -0.01268 -0.00023 -0.00097 -0.01146 187 2S 0.53829 -0.02150 0.48502 -0.53661 188 3S -1.30889 0.04733 -1.42971 1.89108 189 4PX -0.01722 0.08443 0.02551 -0.07177 190 4PY -0.01796 0.03316 -0.06195 0.19456 191 4PZ 0.01167 -0.05585 -0.01482 0.04098 192 5PX 0.19075 -0.33998 -0.00568 0.23495 193 5PY -0.29031 -0.15964 -0.01545 -0.51543 194 5PZ -0.11296 0.22568 0.00685 -0.14194 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.99533 2 2S -0.00251 0.27869 3 3S 0.03193 0.03305 0.63792 4 4PX 0.00052 0.00368 0.00755 2.00002 5 4PY -0.00350 -0.00963 0.01328 -0.00501 2.00992 6 4PZ -0.00023 -0.00206 -0.00531 -0.00115 0.00286 7 5PX -0.00847 -0.03040 -0.07825 0.02265 0.01215 8 5PY 0.02665 0.08366 0.31750 0.01013 0.00084 9 5PZ 0.00464 0.01702 0.04035 -0.00065 -0.00717 10 6PX 0.00836 0.00481 0.00948 -0.02166 -0.00136 11 6PY 0.00001 -0.03422 0.05319 -0.00165 -0.00167 12 6PZ -0.00547 -0.00201 -0.00835 0.00144 0.00032 13 7D 0 -0.00132 0.04005 0.08157 -0.00517 0.00990 14 7D+1 -0.00111 0.02089 0.17027 0.00193 0.00228 15 7D-1 0.00029 -0.02492 0.00975 0.00432 -0.00963 16 7D+2 -0.00126 0.04789 -0.01024 -0.01273 0.01390 17 7D-2 -0.00068 0.04462 -0.00247 0.00311 0.01684 18 8D 0 0.00079 0.01161 0.02791 -0.00140 0.00256 19 8D+1 0.00004 0.00418 0.05411 0.00014 0.00061 20 8D-1 -0.00065 -0.00809 0.00143 0.00124 -0.00235 21 8D+2 0.00124 0.01552 -0.00006 -0.00304 0.00358 22 8D-2 0.00113 0.01421 0.00214 0.00030 0.00413 23 2 Cu 1S -0.00241 -0.00640 -0.00222 -0.00312 -0.00319 24 2S -0.00418 0.10353 0.01349 -0.03417 -0.03612 25 3S -0.00538 0.02997 -0.13087 -0.03046 -0.01215 26 4PX 0.00219 0.01709 0.03577 0.00084 -0.00191 27 4PY 0.00034 0.01200 0.02414 0.00284 0.00146 28 4PZ 0.00021 0.00384 -0.00686 0.00050 -0.00070 29 5PX 0.00241 -0.01927 0.02337 0.00206 0.00581 30 5PY 0.00340 -0.02833 0.03098 0.00456 0.00384 31 5PZ 0.00050 -0.00368 0.01710 0.00048 0.00356 32 6PX -0.00008 0.00040 0.03128 0.00155 -0.00269 33 6PY 0.00545 0.01059 0.02630 -0.01397 -0.00099 34 6PZ 0.00074 -0.00414 0.02382 -0.00104 -0.00075 35 7D 0 -0.00024 -0.03644 -0.26676 0.01093 0.01135 36 7D+1 0.00113 0.00787 0.06672 -0.00693 -0.00484 37 7D-1 -0.00035 0.02083 0.00032 -0.00900 -0.00920 38 7D+2 -0.00106 -0.00904 -0.01254 0.00505 -0.00569 39 7D-2 -0.00085 0.05206 0.24783 -0.02612 -0.02296 40 8D 0 -0.00019 -0.01253 -0.09071 0.00238 0.00253 41 8D+1 0.00048 0.00184 0.02152 -0.00139 -0.00110 42 8D-1 -0.00011 0.00606 -0.00126 -0.00273 -0.00259 43 8D+2 -0.00068 -0.00310 -0.00440 0.00332 -0.00216 44 8D-2 -0.00022 0.01589 0.08095 -0.00530 -0.00536 45 3 Cu 1S -0.00241 -0.00640 -0.00231 -0.00100 -0.00308 46 2S -0.00420 0.10342 0.01362 -0.00007 -0.03450 47 3S -0.00546 0.03001 -0.13034 -0.00208 -0.01083 48 4PX 0.00069 0.00309 0.02008 0.00281 -0.00004 49 4PY 0.00026 0.01129 0.02326 0.00132 0.00147 50 4PZ -0.00209 -0.01771 -0.03108 0.00043 0.00204 51 5PX 0.00043 -0.00362 -0.00704 -0.00795 -0.00139 52 5PY 0.00329 -0.02754 0.02940 0.00044 0.00330 53 5PZ -0.00259 0.02034 -0.02983 -0.00411 -0.00702 54 6PX -0.00089 0.00372 -0.01016 0.00600 -0.00018 55 6PY 0.00541 0.01072 0.02428 -0.00211 -0.00028 56 6PZ -0.00050 0.00093 -0.03947 0.00302 0.00296 57 7D 0 -0.00007 0.01218 0.11909 -0.00342 -0.01192 58 7D+1 0.00099 -0.01317 -0.11923 -0.00546 0.00519 59 7D-1 0.00088 -0.05704 -0.23140 0.01029 0.02338 60 7D+2 -0.00126 -0.03187 -0.22039 0.00173 0.00505 61 7D-2 -0.00005 -0.00057 0.08096 0.01088 0.00034 62 8D 0 -0.00016 0.00346 0.03935 -0.00075 -0.00344 63 8D+1 0.00045 -0.00519 -0.04137 -0.00264 0.00142 64 8D-1 0.00021 -0.01740 -0.07519 0.00359 0.00565 65 8D+2 -0.00073 -0.01075 -0.07474 0.00065 0.00053 66 8D-2 -0.00001 -0.00002 0.02741 0.00496 0.00053 67 4 Cu 1S -0.00353 -0.00823 -0.00570 0.00169 -0.00148 68 2S -0.00513 0.07718 -0.00435 0.03374 -0.02223 69 3S -0.00863 -0.08401 -0.19145 0.00924 -0.00013 70 4PX -0.00127 -0.01371 -0.03171 0.00127 0.00329 71 4PY 0.00251 0.02937 0.01332 0.00238 -0.00267 72 4PZ 0.00011 -0.00365 -0.02087 -0.00151 0.00027 73 5PX -0.00401 0.00585 -0.03067 0.00194 -0.00932 74 5PY 0.00491 -0.04231 0.03728 -0.01143 0.01024 75 5PZ -0.00169 -0.00713 -0.02829 0.00177 -0.00018 76 6PX -0.00280 -0.01229 -0.06990 0.00162 0.00470 77 6PY -0.00298 -0.00607 0.02324 0.00156 -0.00036 78 6PZ 0.00095 -0.02862 0.02381 -0.00896 0.00033 79 7D 0 -0.00111 -0.03940 -0.21477 -0.01228 0.00842 80 7D+1 0.00032 0.02280 0.03588 0.00747 -0.00584 81 7D-1 0.00234 0.01637 -0.01534 -0.00530 -0.00015 82 7D+2 -0.00123 -0.02876 -0.06692 -0.01046 0.00060 83 7D-2 0.00177 -0.05362 -0.24882 -0.01175 0.02134 84 8D 0 -0.00029 -0.01259 -0.07375 -0.00331 0.00189 85 8D+1 -0.00001 0.00725 0.01227 0.00195 -0.00163 86 8D-1 0.00075 0.00651 -0.00523 -0.00097 -0.00096 87 8D+2 -0.00030 -0.00947 -0.02174 -0.00405 -0.00033 88 8D-2 0.00094 -0.01514 -0.08120 -0.00119 0.00543 89 5 Cu 1S -0.00350 -0.00819 -0.00579 0.00002 -0.00155 90 2S -0.00510 0.07685 -0.00495 0.00093 -0.02371 91 3S -0.00872 -0.08331 -0.19054 -0.00101 -0.00080 92 4PX -0.00069 -0.00312 0.00574 0.00480 0.00131 93 4PY 0.00253 0.02985 0.01521 0.00294 -0.00276 94 4PZ 0.00099 0.01261 0.03668 0.00059 -0.00294 95 5PX -0.00024 0.01012 0.01224 -0.01087 -0.00442 96 5PY 0.00512 -0.04199 0.03936 -0.00585 0.01081 97 5PZ 0.00416 -0.00043 0.03780 -0.00274 0.00810 98 6PX -0.00187 0.02119 -0.04964 0.01247 0.00176 99 6PY -0.00302 -0.00443 0.02334 0.01168 0.00000 100 6PZ 0.00231 0.02280 0.05219 -0.00331 -0.00456 101 7D 0 -0.00019 0.00051 0.01041 0.00031 -0.00379 102 7D+1 0.00009 0.00122 -0.09146 0.00176 0.00147 103 7D-1 -0.00264 0.03974 0.22145 -0.00044 -0.01982 104 7D+2 -0.00144 -0.05304 -0.21212 -0.00576 0.00949 105 7D-2 -0.00150 -0.03984 -0.10374 0.00979 0.00989 106 8D 0 -0.00006 0.00014 0.00472 0.00020 -0.00133 107 8D+1 -0.00004 0.00055 -0.03186 0.00125 0.00026 108 8D-1 -0.00120 0.01035 0.07223 -0.00012 -0.00466 109 8D+2 -0.00030 -0.01697 -0.07202 -0.00224 0.00196 110 8D-2 -0.00033 -0.01308 -0.03391 0.00422 0.00340 111 6 Cu 1S 0.00226 -0.00122 -0.01037 -0.00038 0.00259 112 2S -0.00004 -0.04244 -0.02538 -0.01732 -0.00375 113 3S -0.00281 -0.02523 0.02044 -0.01099 0.00640 114 4PX -0.00069 -0.01038 -0.00827 0.00275 0.00234 115 4PY -0.00225 0.01303 -0.00070 -0.00025 -0.00544 116 4PZ 0.00052 0.00629 0.00545 0.00149 -0.00118 117 5PX -0.00050 0.02283 0.01588 -0.00375 -0.00671 118 5PY 0.00345 -0.01790 0.03079 0.00301 0.00969 119 5PZ 0.00021 -0.01421 -0.01137 -0.00495 0.00368 120 6PX -0.00279 -0.01080 0.04108 0.00735 0.00094 121 6PY -0.00132 -0.01068 -0.08195 -0.00323 -0.00301 122 6PZ 0.00186 0.00732 -0.02403 -0.00178 -0.00034 123 7D 0 0.00118 0.00061 0.07894 0.00224 0.00235 124 7D+1 -0.00105 -0.00973 0.05728 0.00193 0.00201 125 7D-1 0.00015 0.00235 0.02154 -0.00108 0.00037 126 7D+2 0.00299 0.01005 0.08776 0.00094 0.00223 127 7D-2 -0.00002 -0.00333 -0.02019 -0.00369 -0.00045 128 8D 0 0.00077 0.00104 0.02772 0.00114 0.00184 129 8D+1 -0.00045 -0.00308 0.01913 0.00093 0.00070 130 8D-1 0.00013 0.00124 0.00745 -0.00024 0.00034 131 8D+2 0.00173 0.00468 0.03166 0.00038 0.00256 132 8D-2 -0.00005 -0.00166 -0.00689 -0.00181 -0.00032 133 7 Cu 1S -0.00256 -0.00569 -0.00655 0.00360 -0.00037 134 2S -0.00349 0.15330 -0.02777 0.04415 -0.01742 135 3S -0.00339 0.09950 -0.13542 0.02393 0.00553 136 4PX -0.00117 -0.01775 -0.04519 0.00133 0.00202 137 4PY -0.00043 -0.00104 0.00596 -0.00248 0.00078 138 4PZ 0.00077 0.01157 0.02911 0.00085 -0.00126 139 5PX -0.00265 0.03232 -0.03295 0.00174 -0.00235 140 5PY 0.00065 -0.00733 -0.00492 -0.00180 -0.00148 141 5PZ 0.00171 -0.02075 0.02156 -0.00822 0.00124 142 6PX -0.00054 -0.00591 -0.02314 -0.00143 0.00104 143 6PY -0.00073 0.01981 0.00423 0.00816 0.00437 144 6PZ 0.00037 0.00323 0.01512 0.00836 -0.00046 145 7D 0 0.00011 -0.00939 0.00097 0.00308 0.00000 146 7D+1 0.00088 -0.05020 -0.19211 -0.02866 0.00386 147 7D-1 0.00137 0.01545 0.03216 0.01044 0.00523 148 7D+2 -0.00041 0.03013 0.17673 0.01484 -0.00370 149 7D-2 -0.00207 -0.02480 -0.04769 -0.01029 -0.00779 150 8D 0 -0.00007 -0.00291 0.00136 0.00184 -0.00030 151 8D+1 -0.00013 -0.01737 -0.06358 -0.00630 0.00140 152 8D-1 0.00073 0.00381 0.01126 0.00337 0.00256 153 8D+2 0.00009 0.01083 0.06038 0.00205 -0.00183 154 8D-2 -0.00112 -0.00617 -0.01655 -0.00263 -0.00389 155 8 Cu 1S 0.00072 -0.00065 0.00121 -0.00071 0.00099 156 2S 0.00076 -0.09635 -0.00026 -0.00129 0.01935 157 3S 0.00228 0.01504 0.11358 0.00467 0.00481 158 4PX 0.00088 0.00588 -0.00853 0.00163 -0.00005 159 4PY -0.00118 0.00230 -0.01131 0.00189 -0.00092 160 4PZ -0.00053 -0.00387 0.00593 0.00083 0.00015 161 5PX -0.00001 -0.00549 0.00624 -0.00397 -0.00004 162 5PY -0.00115 -0.01771 -0.00739 -0.00360 0.00038 163 5PZ 0.00005 0.00411 -0.00394 -0.00416 -0.00028 164 6PX 0.00077 0.01355 0.05864 -0.00105 -0.00308 165 6PY 0.00049 -0.01713 0.00762 0.00001 0.00477 166 6PZ -0.00048 -0.00810 -0.03767 -0.00240 0.00164 167 7D 0 0.00019 0.00654 0.10100 -0.00153 -0.00066 168 7D+1 -0.00116 -0.01069 0.14712 -0.00161 -0.00044 169 7D-1 -0.00028 -0.00490 -0.00467 -0.00317 0.00080 170 7D+2 0.00134 0.02033 0.04210 0.00691 -0.00026 171 7D-2 0.00047 0.00876 0.02577 -0.00280 -0.00168 172 8D 0 -0.00022 0.00314 0.03609 -0.00014 -0.00097 173 8D+1 -0.00052 -0.00199 0.05090 -0.00048 -0.00076 174 8D-1 0.00006 -0.00291 -0.00154 -0.00091 0.00074 175 8D+2 0.00009 0.00691 0.01656 0.00279 -0.00077 176 8D-2 -0.00012 0.00499 0.00897 -0.00082 -0.00141 177 9 C 1S 0.00810 -0.04262 0.12393 0.00991 -0.02714 178 2S -0.01411 0.09306 -0.27161 -0.02131 0.06162 179 3S -0.00010 0.12631 -0.20712 -0.03675 0.08890 180 4PX 0.00278 -0.04804 0.05647 -0.00728 -0.02668 181 4PY -0.00795 0.12000 -0.15498 -0.02896 0.06275 182 4PZ -0.00158 0.02713 -0.03131 -0.00664 0.01447 183 5PX -0.00535 -0.01049 -0.00382 -0.01516 -0.00407 184 5PY 0.01298 0.01518 0.00116 -0.00565 -0.00443 185 5PZ 0.00305 0.00639 0.00256 -0.00048 0.00224 186 10 O 1S -0.00261 0.00305 0.00513 -0.00219 0.00614 187 2S 0.00580 -0.00871 0.00083 0.00537 -0.01510 188 3S 0.01518 0.00522 0.02989 0.00864 -0.02359 189 4PX 0.00006 0.02081 0.00627 -0.00375 0.01045 190 4PY 0.00046 -0.04969 -0.01748 0.01333 -0.03529 191 4PZ -0.00016 -0.01179 -0.00353 0.00296 -0.00529 192 5PX 0.00092 0.00606 0.00112 0.00580 0.00363 193 5PY -0.00185 -0.00586 -0.00226 0.00522 -0.00653 194 5PZ -0.00059 -0.00381 -0.00067 0.00101 -0.00178 6 7 8 9 10 6 4PZ 1.99863 7 5PX -0.00076 0.14277 8 5PY -0.00579 -0.03674 0.24664 9 5PZ 0.02290 -0.02921 0.01885 0.11429 10 6PX 0.00147 -0.00429 -0.01597 -0.00426 0.08501 11 6PY 0.00051 -0.01270 0.02743 0.00696 0.00031 12 6PZ -0.02053 -0.00422 0.00887 -0.00916 -0.03718 13 7D 0 0.00421 0.02405 -0.03903 -0.00160 -0.00093 14 7D+1 -0.00247 -0.03820 -0.02087 0.02479 -0.03252 15 7D-1 0.00829 -0.02615 0.02149 -0.09770 -0.01175 16 7D+2 0.00644 0.06819 -0.04668 -0.04268 -0.04397 17 7D-2 0.00436 -0.07030 -0.04457 -0.02742 0.05002 18 8D 0 0.00112 0.00766 -0.01337 -0.00156 0.00069 19 8D+1 -0.00039 -0.01254 -0.00773 0.00878 -0.01028 20 8D-1 0.00176 -0.00869 0.00726 -0.03194 -0.00457 21 8D+2 0.00152 0.02348 -0.01542 -0.01404 -0.01324 22 8D-2 0.00126 -0.02279 -0.01504 -0.00911 0.01874 23 2 Cu 1S -0.00018 -0.00257 0.00018 -0.00060 0.00061 24 2S -0.01392 0.08679 0.07163 0.03788 -0.05459 25 3S -0.01085 0.00455 -0.03114 0.03134 -0.03314 26 4PX -0.00034 0.00802 0.01097 0.00446 0.00266 27 4PY -0.00011 -0.00489 -0.00082 0.00332 -0.00586 28 4PZ 0.00332 0.00359 0.00467 -0.01195 0.00568 29 5PX 0.00018 0.01145 0.00165 -0.00037 0.00384 30 5PY 0.00096 0.01816 0.01444 -0.00569 -0.00089 31 5PZ -0.00965 0.00458 -0.00252 0.02271 0.00265 32 6PX 0.00105 0.00810 0.01803 0.00300 -0.00429 33 6PY -0.00350 -0.00004 0.00468 -0.00351 0.03781 34 6PZ 0.00678 -0.00911 0.00585 0.00033 0.00808 35 7D 0 0.00478 -0.05199 -0.09336 -0.00506 -0.04553 36 7D+1 0.00346 0.02775 0.04053 0.00903 -0.00885 37 7D-1 0.01199 0.06678 0.05937 -0.07696 0.08804 38 7D+2 0.00079 -0.06747 0.05455 -0.00482 -0.04167 39 7D-2 -0.00520 0.10763 0.17490 0.02249 -0.01962 40 8D 0 0.00159 -0.01750 -0.03225 -0.00242 -0.01501 41 8D+1 0.00187 0.00846 0.01322 0.00339 -0.00249 42 8D-1 0.00553 0.02254 0.01927 -0.02583 0.03003 43 8D+2 0.00027 -0.02126 0.01911 -0.00159 -0.01416 44 8D-2 -0.00075 0.03591 0.05643 0.00756 -0.00697 45 3 Cu 1S 0.00306 -0.00048 0.00022 0.00256 0.00054 46 2S 0.03849 -0.00151 0.06732 -0.09787 -0.03012 47 3S 0.03277 -0.02586 -0.03270 -0.01555 -0.02587 48 4PX 0.00147 -0.01148 -0.00032 -0.00522 0.00612 49 4PY -0.00250 -0.00549 -0.00140 0.00333 0.00746 50 4PZ 0.00132 -0.00368 -0.01170 0.00809 0.00117 51 5PX -0.00377 0.01879 0.00346 0.00833 -0.00636 52 5PY -0.00484 0.01285 0.01419 -0.01399 -0.00617 53 5PZ 0.00094 0.00263 -0.00054 0.01544 -0.00920 54 6PX 0.00047 0.00379 0.00148 -0.01112 -0.00729 55 6PY 0.01439 0.00314 0.00400 0.00121 0.02936 56 6PZ 0.00162 0.00154 -0.01879 0.00529 -0.00446 57 7D 0 0.00517 -0.00868 0.10347 0.00108 -0.00053 58 7D+1 -0.00235 0.00687 -0.04873 -0.01161 -0.01676 59 7D-1 -0.02652 -0.05717 -0.17594 0.12274 -0.01033 60 7D+2 -0.01280 -0.01766 -0.04007 0.08114 -0.04147 61 7D-2 0.00660 -0.08086 0.00850 -0.01262 -0.09819 62 8D 0 -0.00068 -0.00313 0.03507 -0.00025 -0.00021 63 8D+1 -0.00031 0.00210 -0.01751 -0.00273 -0.00537 64 8D-1 -0.00534 -0.01916 -0.05672 0.04092 -0.00344 65 8D+2 -0.00396 -0.00490 -0.01360 0.02649 -0.01417 66 8D-2 0.00160 -0.02716 0.00248 -0.00403 -0.03334 67 4 Cu 1S 0.00076 0.00418 -0.00281 0.00085 0.00280 68 2S 0.01463 -0.06793 0.01309 -0.04771 0.00255 69 3S 0.00523 0.08708 -0.12259 -0.01762 0.01478 70 4PX -0.00099 0.00946 -0.02656 0.00817 0.00749 71 4PY -0.00188 -0.01883 0.01542 0.00020 0.00885 72 4PZ 0.00453 0.01259 -0.01386 -0.01403 -0.00494 73 5PX 0.00307 0.01809 -0.00681 -0.00513 -0.00582 74 5PY 0.00050 0.01486 0.00620 -0.00415 0.00900 75 5PZ -0.01159 0.01409 -0.02030 0.02165 -0.00134 76 6PX -0.00790 0.03412 -0.02809 -0.00362 -0.01518 77 6PY -0.01193 0.00130 0.02575 0.00446 -0.03118 78 6PZ 0.00766 0.00264 -0.00848 0.02616 0.01606 79 7D 0 -0.00312 0.08830 -0.08882 -0.01383 -0.04199 80 7D+1 -0.00046 -0.01433 0.00674 -0.03296 0.00898 81 7D-1 0.00763 0.00847 -0.03463 -0.02045 -0.00354 82 7D+2 -0.00065 0.05322 -0.03062 0.02975 0.00663 83 7D-2 -0.01065 0.08201 -0.17385 0.02633 0.01817 84 8D 0 -0.00092 0.03001 -0.02978 -0.00493 -0.01485 85 8D+1 -0.00110 -0.00478 0.00315 -0.01144 0.00281 86 8D-1 0.00388 0.00263 -0.01124 -0.00623 -0.00173 87 8D+2 -0.00007 0.01636 -0.00920 0.01072 0.00244 88 8D-2 -0.00268 0.02691 -0.05538 0.00916 0.00661 89 5 Cu 1S -0.00177 0.00103 -0.00306 -0.00407 0.00047 90 2S -0.03570 0.01583 0.01668 0.08066 -0.02236 91 3S -0.01080 0.05511 -0.12375 -0.06623 0.00412 92 4PX 0.00010 -0.01762 0.00089 -0.00014 0.01940 93 4PY -0.00125 -0.00898 0.01730 0.01698 0.00152 94 4PZ 0.00106 -0.00443 0.02946 0.01117 -0.00103 95 5PX -0.00416 0.01701 0.01668 0.01352 -0.00750 96 5PY 0.00972 0.00990 0.00712 -0.01077 0.00321 97 5PZ 0.00074 -0.00624 0.01510 0.02182 0.00525 98 6PX -0.00408 0.02782 -0.00332 0.00017 -0.03037 99 6PY 0.00305 -0.00371 0.02620 -0.00272 -0.00876 100 6PZ -0.00356 -0.00693 0.02864 0.03106 0.00518 101 7D 0 0.00096 0.00092 -0.00980 -0.01339 0.01836 102 7D+1 0.00006 0.05221 -0.04315 -0.00647 -0.03530 103 7D-1 -0.01267 -0.01982 0.16939 0.06438 0.00045 104 7D+2 0.01704 0.02694 -0.09332 -0.09626 -0.01972 105 7D-2 0.00512 -0.01099 -0.04841 -0.03954 0.02620 106 8D 0 0.00116 -0.00059 -0.00172 -0.00362 0.00617 107 8D+1 -0.00013 0.01846 -0.01421 -0.00264 -0.01236 108 8D-1 -0.00120 -0.00587 0.05412 0.02143 -0.00013 109 8D+2 0.00501 0.00840 -0.03092 -0.03190 -0.00702 110 8D-2 0.00167 -0.00332 -0.01533 -0.01307 0.00910 111 6 Cu 1S 0.00016 0.00016 -0.00993 0.00023 0.00121 112 2S 0.01135 0.05643 -0.05555 -0.03473 -0.02115 113 3S 0.00699 -0.00183 -0.06474 0.00338 0.05038 114 4PX 0.00141 -0.00307 -0.01247 -0.00620 0.01506 115 4PY 0.00050 0.00496 0.01543 -0.00417 -0.00334 116 4PZ 0.00410 -0.00678 0.00719 -0.00907 -0.00331 117 5PX -0.00463 0.01232 0.02306 0.01442 -0.02688 118 5PY -0.00264 0.00374 0.02517 -0.00210 0.00511 119 5PZ -0.00811 0.01508 -0.01470 0.02632 0.00799 120 6PX -0.00195 -0.00066 0.01796 0.00498 -0.03364 121 6PY 0.00234 0.01400 -0.02792 -0.00792 -0.00698 122 6PZ 0.00565 0.00505 -0.01052 0.00495 0.01650 123 7D 0 -0.00023 -0.00697 0.02031 -0.00713 0.01849 124 7D+1 -0.00170 -0.01208 0.00871 0.01044 0.04970 125 7D-1 -0.00491 0.00208 0.01838 0.05098 0.00321 126 7D+2 -0.00107 0.00738 0.03030 -0.00287 0.01674 127 7D-2 -0.00126 0.04945 -0.02214 0.00329 -0.00251 128 8D 0 -0.00004 -0.00233 0.00770 -0.00292 0.00645 129 8D+1 -0.00090 -0.00428 0.00346 0.00387 0.01781 130 8D-1 -0.00215 0.00030 0.00661 0.01760 0.00060 131 8D+2 -0.00062 0.00324 0.01129 -0.00123 0.00547 132 8D-2 -0.00033 0.01750 -0.00794 0.00072 -0.00008 133 7 Cu 1S -0.00233 -0.00070 -0.00028 0.00046 -0.00017 134 2S -0.02811 -0.10886 0.02596 0.06988 0.01711 135 3S -0.01573 0.00512 -0.00902 -0.00311 0.03543 136 4PX 0.00070 -0.00269 -0.00503 -0.00756 0.00300 137 4PY 0.00167 0.01299 -0.00713 -0.00869 -0.00111 138 4PZ 0.00199 -0.00816 0.00303 -0.00935 0.00676 139 5PX -0.00820 0.01829 0.00678 0.00178 0.00143 140 5PY 0.00086 -0.01058 -0.00179 0.00767 -0.00018 141 5PZ -0.00568 0.00237 -0.00368 0.01993 -0.00386 142 6PX 0.00860 0.00564 -0.01252 -0.00291 0.01032 143 6PY -0.00506 0.00663 0.00627 -0.00451 -0.02012 144 6PZ 0.00643 -0.00361 0.00805 0.00263 -0.00637 145 7D 0 0.01109 -0.00635 0.00850 -0.05889 0.02211 146 7D+1 0.01149 0.16204 -0.06629 -0.06734 0.00714 147 7D-1 -0.00078 -0.08938 -0.02619 -0.01446 -0.01731 148 7D+2 -0.01747 -0.07854 0.07502 0.08966 0.07759 149 7D-2 0.01043 0.06724 0.03853 -0.08995 -0.00217 150 8D 0 0.00423 -0.00259 0.00280 -0.01958 0.00746 151 8D+1 0.00114 0.05516 -0.02267 -0.02303 0.00202 152 8D-1 0.00042 -0.02850 -0.00927 -0.00592 -0.00568 153 8D+2 -0.00457 -0.02751 0.02542 0.03090 0.02657 154 8D-2 0.00337 0.02009 0.01366 -0.02866 -0.00077 155 8 Cu 1S 0.00043 0.00008 0.00050 -0.00007 -0.00100 156 2S 0.00027 0.01398 -0.08090 -0.00657 0.00585 157 3S -0.00309 -0.03255 0.03680 0.01978 -0.05300 158 4PX 0.00088 -0.00361 0.00607 -0.00276 0.00851 159 4PY -0.00109 -0.00402 -0.00827 0.00259 -0.00712 160 4PZ 0.00246 -0.00246 -0.00387 -0.00589 -0.00702 161 5PX -0.00424 0.01456 -0.00511 0.01133 -0.01478 162 5PY 0.00193 0.01281 0.00106 -0.00723 0.01016 163 5PZ -0.00781 0.01079 0.00420 0.02462 0.00545 164 6PX -0.00234 -0.01741 0.03216 0.00770 -0.00982 165 6PY -0.00032 0.00796 -0.01177 -0.00489 0.00448 166 6PZ -0.00328 0.00841 -0.02023 -0.00870 0.00192 167 7D 0 -0.00502 -0.02131 0.05202 0.02570 0.01963 168 7D+1 0.00460 -0.01310 0.07219 -0.00200 -0.04918 169 7D-1 -0.00604 0.01039 -0.01391 0.01111 0.00251 170 7D+2 -0.00045 -0.04295 0.02220 0.01816 0.00316 171 7D-2 -0.00308 -0.00433 0.03176 0.01243 -0.02255 172 8D 0 -0.00182 -0.00808 0.01921 0.00845 0.00707 173 8D+1 0.00147 -0.00441 0.02649 -0.00033 -0.01656 174 8D-1 -0.00185 0.00372 -0.00588 0.00299 0.00111 175 8D+2 -0.00050 -0.01500 0.00837 0.00690 0.00190 176 8D-2 -0.00090 -0.00251 0.01276 0.00441 -0.00773 177 9 C 1S -0.00556 -0.01080 0.03847 0.00573 0.00226 178 2S 0.01184 0.04042 -0.11963 -0.02226 -0.01609 179 3S 0.02105 0.03074 -0.10445 -0.01656 0.01363 180 4PX -0.00678 0.02596 0.05434 0.01439 0.04065 181 4PY 0.01611 0.06706 -0.12727 -0.03780 0.09872 182 4PZ -0.01523 0.01372 -0.02883 0.04286 0.00253 183 5PX -0.00054 0.01037 -0.00413 0.00457 0.00437 184 5PY 0.00329 0.00073 0.00234 0.00010 0.00218 185 5PZ -0.01596 0.00440 0.00328 0.01426 -0.00173 186 10 O 1S 0.00122 -0.00370 0.00605 0.00221 -0.02603 187 2S -0.00300 0.00475 -0.00511 -0.00295 0.04914 188 3S -0.00481 0.01248 -0.01545 -0.00773 0.07935 189 4PX 0.00318 -0.02962 -0.03346 -0.01088 0.17911 190 4PY -0.00748 -0.04730 0.06773 0.02701 -0.05626 191 4PZ -0.00011 -0.01032 0.01782 -0.04181 -0.03833 192 5PX 0.00110 -0.02252 -0.00933 -0.00464 0.06608 193 5PY -0.00292 -0.01468 0.01451 0.00800 -0.00332 194 5PZ 0.00709 -0.00450 0.00461 -0.02738 -0.01111 11 12 13 14 15 11 6PY 0.03172 12 6PZ -0.00040 0.05187 13 7D 0 -0.00895 0.05375 1.51706 14 7D+1 0.02080 -0.00837 0.01166 1.51935 15 7D-1 0.00626 0.04489 -0.01596 0.02073 1.46247 16 7D+2 -0.03684 -0.00308 -0.01032 0.01677 0.00183 17 7D-2 -0.00959 -0.01013 -0.01147 -0.00725 -0.00548 18 8D 0 -0.00303 0.01700 0.47490 0.00086 -0.00200 19 8D+1 0.00704 -0.00306 0.00082 0.47561 0.00136 20 8D-1 0.00227 0.01624 -0.00247 0.00176 0.47081 21 8D+2 -0.01243 -0.00182 0.00072 -0.00004 -0.00048 22 8D-2 -0.00344 -0.00411 -0.00023 -0.00008 -0.00326 23 2 Cu 1S 0.00076 -0.00035 -0.00084 -0.00007 -0.00077 24 2S -0.00371 0.00865 -0.03317 0.00975 0.01597 25 3S -0.01613 0.01368 -0.17778 0.02639 0.02950 26 4PX 0.00357 -0.00027 -0.00860 0.00494 0.00746 27 4PY 0.00866 -0.01073 -0.00779 0.00717 0.00178 28 4PZ -0.00096 0.00958 -0.00705 -0.00973 -0.00540 29 5PX 0.00105 -0.00479 0.04956 -0.01716 -0.02520 30 5PY 0.00290 0.00554 0.03265 -0.02548 -0.00968 31 5PZ 0.00387 -0.00975 0.03250 0.02497 -0.00931 32 6PX 0.00390 -0.00225 0.02916 -0.00083 0.00276 33 6PY -0.00563 -0.01555 -0.00543 -0.00428 -0.01037 34 6PZ 0.00359 -0.00442 -0.01272 0.00849 -0.00537 35 7D 0 -0.03370 0.03355 -0.01772 0.01919 0.01168 36 7D+1 0.00747 -0.00711 0.01721 0.01947 0.03029 37 7D-1 0.00722 -0.05921 0.00468 0.02444 0.00972 38 7D+2 -0.01879 0.00483 0.00387 0.00271 -0.01630 39 7D-2 -0.01957 0.02605 0.00341 -0.01253 -0.00686 40 8D 0 -0.01150 0.01144 -0.00495 0.00477 0.00271 41 8D+1 0.00243 -0.00244 0.00252 0.00344 0.00836 42 8D-1 0.00240 -0.02003 -0.00148 0.00197 0.00071 43 8D+2 -0.00611 0.00183 0.00043 -0.00062 -0.00381 44 8D-2 -0.00631 0.00877 0.00157 -0.00226 -0.00097 45 3 Cu 1S 0.00075 -0.00044 0.00161 -0.00143 0.00129 46 2S -0.00239 0.04662 0.02405 -0.01751 -0.02582 47 3S -0.01568 0.02582 0.11269 -0.11436 -0.12173 48 4PX 0.00257 0.00700 0.00197 0.01187 -0.00371 49 4PY 0.00927 0.00976 0.01787 -0.00459 -0.01413 50 4PZ -0.00299 0.00550 -0.00098 0.00405 0.01938 51 5PX -0.00350 -0.00188 -0.00634 -0.03179 0.01298 52 5PY 0.00242 -0.00158 -0.06461 0.01994 0.03712 53 5PZ -0.00292 0.00104 0.02702 -0.03192 -0.08795 54 6PX -0.00137 0.00797 -0.02190 0.01484 0.01155 55 6PY -0.00625 -0.02767 -0.01106 -0.00097 -0.02673 56 6PZ -0.00494 -0.00052 0.01689 -0.02164 -0.00832 57 7D 0 -0.00022 0.02443 0.02824 0.00416 0.01210 58 7D+1 -0.00949 0.00954 0.00412 0.02510 -0.00924 59 7D-1 0.01347 0.01962 0.02618 -0.01060 -0.02841 60 7D+2 -0.03751 0.03489 0.03694 -0.01835 0.00101 61 7D-2 -0.01751 0.05783 -0.00740 -0.02466 0.00347 62 8D 0 0.00008 0.00808 0.00425 -0.00004 0.00152 63 8D+1 -0.00345 0.00269 0.00147 0.00462 -0.00247 64 8D-1 0.00429 0.00640 0.00735 -0.00207 -0.01036 65 8D+2 -0.01259 0.01167 0.00776 -0.00440 -0.00136 66 8D-2 -0.00576 0.01986 -0.00028 -0.00146 0.00123 67 4 Cu 1S -0.00053 0.00072 -0.00085 0.00209 -0.00003 68 2S -0.00153 0.02569 -0.03653 0.03505 0.00043 69 3S -0.03782 0.00274 -0.09872 0.07510 -0.01736 70 4PX -0.00168 -0.00617 0.00554 -0.00354 0.00547 71 4PY 0.00465 0.00264 -0.01075 0.00809 -0.00268 72 4PZ -0.00553 0.01698 0.00561 0.00636 -0.00440 73 5PX -0.00748 0.00629 -0.03058 0.01440 -0.01646 74 5PY -0.00134 0.00041 0.02296 -0.05866 0.01489 75 5PZ -0.00399 -0.00558 -0.01363 -0.01349 -0.01587 76 6PX -0.01066 0.01196 -0.02706 -0.00468 0.02539 77 6PY 0.00259 -0.00524 -0.02472 0.00445 -0.05407 78 6PZ 0.00382 -0.02152 0.02194 0.01019 -0.04394 79 7D 0 -0.03080 0.02598 -0.01296 0.01716 -0.01901 80 7D+1 -0.02028 0.00913 0.01457 0.00715 -0.02537 81 7D-1 0.00471 0.02769 -0.02702 -0.02177 0.01530 82 7D+2 -0.01815 -0.01307 0.00317 0.00880 0.00363 83 7D-2 0.00273 -0.00393 0.00545 0.01329 -0.01170 84 8D 0 -0.01063 0.00905 -0.00474 0.00361 -0.00551 85 8D+1 -0.00666 0.00318 0.00253 -0.00023 -0.00722 86 8D-1 0.00107 0.00931 -0.00677 -0.00504 0.00276 87 8D+2 -0.00588 -0.00424 0.00019 0.00045 0.00013 88 8D-2 0.00088 -0.00150 0.00067 0.00222 -0.00325 89 5 Cu 1S -0.00067 -0.00278 0.00284 0.00026 -0.00128 90 2S -0.00291 -0.01268 0.02748 0.00043 0.03844 91 3S -0.03827 -0.01218 0.09211 -0.02931 0.13387 92 4PX 0.00487 0.00047 -0.00066 -0.00786 -0.00447 93 4PY 0.00458 -0.00915 0.00601 -0.00199 0.01888 94 4PZ 0.00378 0.00519 -0.00674 -0.00065 0.01509 95 5PX 0.00031 -0.00191 0.01240 0.01272 0.01111 96 5PY -0.00122 -0.00851 -0.04753 -0.01724 -0.06644 97 5PZ 0.00850 -0.00407 0.00299 0.01444 -0.07263 98 6PX -0.00833 0.00881 0.02882 -0.03736 -0.02537 99 6PY 0.00384 0.03020 0.02963 -0.03003 0.08316 100 6PZ 0.00780 -0.00779 -0.02385 0.02093 -0.00924 101 7D 0 -0.01805 -0.01623 0.03271 -0.00304 0.00012 102 7D+1 -0.02685 0.01110 0.00239 0.00790 0.00477 103 7D-1 -0.00702 0.01721 0.00578 0.00016 -0.02825 104 7D+2 -0.02421 0.02428 0.03163 -0.01056 0.00229 105 7D-2 -0.00488 0.00292 0.01045 0.03343 0.00162 106 8D 0 -0.00577 -0.00572 0.00487 -0.00200 0.00065 107 8D+1 -0.00920 0.00431 0.00102 -0.00015 0.00124 108 8D-1 -0.00212 0.00594 0.00227 0.00061 -0.00938 109 8D+2 -0.00830 0.00839 0.00580 -0.00288 0.00062 110 8D-2 -0.00122 0.00039 0.00244 0.00734 0.00088 111 6 Cu 1S 0.00032 -0.00080 0.00195 -0.00111 0.00038 112 2S 0.00285 0.01364 0.00245 -0.00775 -0.00258 113 3S 0.04281 -0.03432 0.06319 0.04573 -0.01069 114 4PX -0.00112 -0.00330 0.00240 0.00209 -0.00177 115 4PY -0.00098 0.00251 -0.00492 0.00082 0.00170 116 4PZ 0.00110 0.01194 -0.00281 -0.00062 0.00016 117 5PX -0.00372 0.00833 -0.00563 -0.00574 0.00608 118 5PY -0.01055 -0.00343 -0.00041 -0.01559 -0.00296 119 5PZ 0.00227 -0.01960 0.01076 0.00167 -0.02529 120 6PX 0.00249 0.01608 0.00820 0.02505 0.00898 121 6PY -0.00501 0.00452 -0.03195 -0.02004 -0.00523 122 6PZ -0.00172 -0.01919 -0.02919 -0.00174 -0.02834 123 7D 0 0.01019 -0.03456 -0.00654 -0.00268 -0.00205 124 7D+1 0.01212 -0.02107 0.00145 -0.01105 -0.00232 125 7D-1 0.01035 -0.00507 -0.00314 0.00376 0.02177 126 7D+2 0.00951 0.00170 -0.00762 0.00302 -0.00111 127 7D-2 -0.01428 0.00129 0.00236 -0.00708 -0.00049 128 8D 0 0.00364 -0.01215 -0.00099 -0.00074 -0.00014 129 8D+1 0.00431 -0.00762 0.00071 -0.00386 -0.00043 130 8D-1 0.00337 -0.00143 -0.00153 0.00107 0.01027 131 8D+2 0.00336 0.00088 0.00030 0.00088 0.00040 132 8D-2 -0.00459 -0.00008 0.00060 -0.00171 0.00001 133 7 Cu 1S -0.00038 0.00013 0.00052 -0.00020 -0.00189 134 2S 0.00218 -0.01125 -0.01448 -0.04523 -0.00205 135 3S 0.00047 -0.02298 -0.05585 -0.19332 -0.03540 136 4PX -0.00735 0.00692 -0.00521 0.02277 -0.00330 137 4PY 0.01387 0.00073 0.00107 -0.00542 -0.00843 138 4PZ 0.00477 0.00876 -0.01278 -0.00636 0.00265 139 5PX -0.00504 -0.00372 0.00748 -0.09058 -0.00580 140 5PY 0.00189 -0.00009 -0.00053 0.01193 0.02218 141 5PZ 0.00305 -0.00216 0.03938 0.03651 -0.01164 142 6PX 0.00618 -0.00722 -0.00983 -0.01351 -0.01009 143 6PY -0.01174 0.01348 0.01433 -0.01805 0.00111 144 6PZ -0.00360 0.00384 0.00728 0.00844 0.01444 145 7D 0 0.01541 -0.04991 0.02843 -0.02477 -0.00021 146 7D+1 0.02194 0.01474 -0.02454 -0.01657 -0.00028 147 7D-1 -0.00579 -0.02484 -0.00773 0.00708 0.00708 148 7D+2 0.00888 -0.02827 -0.02046 0.01968 -0.01079 149 7D-2 0.00956 -0.02065 0.00553 -0.00779 -0.03603 150 8D 0 0.00546 -0.01690 0.00443 -0.00435 0.00086 151 8D+1 0.00731 0.00524 -0.00355 -0.00595 0.00026 152 8D-1 -0.00188 -0.00828 -0.00409 0.00378 0.00118 153 8D+2 0.00352 -0.00980 -0.00341 0.00543 -0.00191 154 8D-2 0.00318 -0.00681 -0.00021 -0.00247 -0.00737 155 8 Cu 1S -0.00062 0.00070 0.00137 0.00038 -0.00127 156 2S -0.00575 -0.00348 0.02798 -0.00222 -0.02527 157 3S 0.00064 0.03457 0.03995 0.05336 -0.00942 158 4PX 0.00556 -0.00738 -0.00089 0.00016 0.00127 159 4PY 0.00084 0.00442 -0.00179 -0.00027 0.00114 160 4PZ -0.00375 0.00220 -0.00036 0.00026 0.00202 161 5PX -0.00070 0.00586 0.00705 0.00291 0.00181 162 5PY -0.00264 -0.00675 -0.00688 -0.01898 0.00028 163 5PZ 0.00032 -0.00942 0.00363 -0.00517 -0.00593 164 6PX 0.00002 0.00202 0.00633 0.01573 -0.01983 165 6PY -0.00406 -0.00301 0.01613 0.00925 -0.00007 166 6PZ -0.00007 -0.00782 -0.00580 -0.00772 -0.03336 167 7D 0 0.01560 0.04651 -0.00342 -0.00201 0.00638 168 7D+1 -0.00434 0.00181 -0.00121 0.00185 -0.00182 169 7D-1 0.00491 -0.01919 0.01010 -0.00465 -0.00043 170 7D+2 0.02763 -0.03700 -0.00465 -0.00475 0.00453 171 7D-2 -0.00552 0.00098 -0.00084 -0.00111 0.00318 172 8D 0 0.00545 0.01532 -0.00162 -0.00098 0.00284 173 8D+1 -0.00127 0.00061 -0.00092 0.00078 -0.00005 174 8D-1 0.00156 -0.00645 0.00336 -0.00120 0.00008 175 8D+2 0.00947 -0.01300 -0.00193 -0.00224 0.00279 176 8D-2 -0.00167 0.00053 -0.00168 -0.00035 0.00218 177 9 C 1S 0.02267 -0.00227 0.00091 0.00075 -0.00025 178 2S -0.03609 0.01169 0.00172 0.00302 0.00128 179 3S -0.06021 -0.00676 0.04950 -0.00995 -0.05611 180 4PX 0.05075 0.00434 0.00661 -0.02671 -0.02658 181 4PY -0.07342 -0.05955 -0.00628 -0.02327 0.03097 182 4PZ -0.02854 0.04948 -0.04986 0.04945 -0.14705 183 5PX 0.00454 -0.00184 -0.00010 -0.01149 -0.00397 184 5PY -0.00139 -0.00132 0.01094 -0.00833 0.00487 185 5PZ -0.00283 0.00299 -0.02418 0.02366 -0.07431 186 10 O 1S 0.02150 0.01603 0.00404 0.00100 -0.00286 187 2S -0.03869 -0.03031 -0.01015 -0.00299 0.00676 188 3S -0.05400 -0.04935 -0.03422 -0.00532 0.02666 189 4PX 0.01468 -0.04080 0.00385 0.02678 0.01626 190 4PY 0.09897 0.03712 -0.02226 0.01393 -0.00920 191 4PZ -0.00908 0.14221 0.04180 -0.04740 0.13858 192 5PX 0.00953 -0.01151 0.00415 0.01926 0.00810 193 5PY 0.02720 0.00292 -0.02180 0.01041 -0.00120 194 5PZ -0.00547 0.05627 0.02766 -0.03308 0.09942 16 17 18 19 20 16 7D+2 1.48025 17 7D-2 0.02101 1.46881 18 8D 0 0.00061 0.00022 0.14927 19 8D+1 -0.00018 -0.00008 -0.00053 0.14920 20 8D-1 -0.00015 -0.00322 0.00003 -0.00117 0.15192 21 8D+2 0.47484 0.00302 0.00197 -0.00164 -0.00066 22 8D-2 0.00321 0.47409 0.00153 0.00078 -0.00184 23 2 Cu 1S 0.00211 -0.00094 -0.00022 0.00018 -0.00060 24 2S 0.01018 0.02187 -0.01234 0.00189 0.00428 25 3S 0.05619 0.12088 -0.05997 0.00893 0.00731 26 4PX -0.00784 0.01674 -0.00158 0.00043 0.00207 27 4PY 0.01388 0.01688 -0.00090 0.00078 -0.00031 28 4PZ 0.00271 0.00598 -0.00198 -0.00386 -0.00203 29 5PX 0.00703 -0.08050 0.01667 -0.00541 -0.00756 30 5PY -0.05193 -0.04504 0.01022 -0.00779 -0.00299 31 5PZ -0.01141 -0.01842 0.00979 0.00847 -0.00393 32 6PX -0.02078 -0.01628 0.00920 -0.00072 0.00093 33 6PY -0.01633 0.03223 -0.00089 -0.00135 -0.00421 34 6PZ 0.00593 0.00927 -0.00463 0.00300 -0.00205 35 7D 0 0.00672 0.00565 -0.00347 0.00378 0.00292 36 7D+1 0.00024 -0.01126 0.00147 0.00190 0.00609 37 7D-1 -0.01918 -0.01324 -0.00183 -0.00001 -0.00024 38 7D+2 0.05809 0.00033 0.00214 -0.00138 -0.00526 39 7D-2 -0.01783 -0.02987 0.00019 -0.00160 -0.00164 40 8D 0 0.00152 0.00253 -0.00081 0.00078 0.00063 41 8D+1 -0.00061 -0.00267 -0.00057 -0.00031 0.00147 42 8D-1 -0.00461 -0.00376 -0.00155 -0.00197 -0.00088 43 8D+2 0.01117 0.00201 0.00032 -0.00093 -0.00123 44 8D-2 -0.00512 -0.01105 0.00018 0.00009 -0.00009 45 3 Cu 1S 0.00057 0.00030 0.00081 -0.00039 0.00036 46 2S -0.02021 -0.00780 0.00852 -0.00836 -0.00488 47 3S -0.10104 0.01058 0.03716 -0.03840 -0.03768 48 4PX -0.00464 -0.00665 0.00043 0.00424 -0.00050 49 4PY 0.00057 0.00469 0.00416 -0.00159 -0.00014 50 4PZ 0.01075 -0.00235 0.00145 0.00135 0.00316 51 5PX 0.01152 -0.00536 -0.00221 -0.00998 0.00401 52 5PY -0.00023 -0.00824 -0.02006 0.00629 0.01203 53 5PZ -0.04182 0.00473 0.00812 -0.01047 -0.02835 54 6PX 0.01249 -0.01080 -0.00785 0.00496 0.00390 55 6PY -0.01171 0.02174 -0.00304 -0.00006 -0.01007 56 6PZ -0.00407 0.00256 0.00584 -0.00669 -0.00263 57 7D 0 0.03233 -0.00652 0.00193 -0.00021 0.00077 58 7D+1 -0.01853 -0.03342 0.00087 0.00318 -0.00267 59 7D-1 0.01293 0.01038 0.00586 -0.00069 -0.00581 60 7D+2 0.00512 0.01301 0.00614 -0.00312 -0.00009 61 7D-2 0.01275 0.00960 0.00196 -0.00065 0.00091 62 8D 0 0.00617 -0.00210 -0.00107 -0.00054 -0.00056 63 8D+1 -0.00500 -0.00864 0.00037 -0.00009 -0.00073 64 8D-1 0.00338 0.00402 0.00153 0.00022 -0.00223 65 8D+2 0.00030 0.00429 0.00062 -0.00049 -0.00060 66 8D-2 0.00338 0.00055 0.00135 0.00193 0.00030 67 4 Cu 1S 0.00161 0.00166 -0.00015 0.00074 -0.00002 68 2S -0.00191 -0.04201 -0.01232 0.01047 0.00216 69 3S 0.03981 -0.13607 -0.03412 0.02583 -0.00562 70 4PX 0.01119 0.01632 0.00056 -0.00088 0.00157 71 4PY -0.00013 -0.01892 -0.00214 0.00224 0.00021 72 4PZ 0.00022 0.00573 0.00225 0.00272 -0.00196 73 5PX -0.01061 -0.07405 -0.01080 0.00448 -0.00470 74 5PY -0.01316 0.05948 0.00759 -0.01910 0.00493 75 5PZ -0.00484 -0.01917 -0.00536 -0.00352 -0.00627 76 6PX 0.03946 -0.00426 -0.00943 -0.00113 0.00813 77 6PY 0.03734 -0.06668 -0.00884 0.00102 -0.01754 78 6PZ -0.02415 -0.00678 0.00770 0.00351 -0.01510 79 7D 0 0.00420 0.00499 -0.00329 0.00366 -0.00490 80 7D+1 0.01419 0.01225 0.00142 -0.00073 -0.00602 81 7D-1 -0.00048 -0.02031 -0.00531 -0.00277 0.00202 82 7D+2 0.05059 0.00559 0.00024 -0.00055 0.00099 83 7D-2 -0.00426 -0.02333 0.00152 0.00330 -0.00203 84 8D 0 0.00061 0.00156 -0.00122 0.00055 -0.00136 85 8D+1 0.00358 0.00300 -0.00029 -0.00105 -0.00163 86 8D-1 -0.00100 -0.00524 -0.00111 -0.00022 -0.00008 87 8D+2 0.00894 0.00097 -0.00025 -0.00093 -0.00004 88 8D-2 -0.00152 -0.00847 0.00012 0.00037 -0.00045 89 5 Cu 1S -0.00044 0.00070 0.00117 0.00010 -0.00080 90 2S -0.04095 -0.01964 0.00647 0.00043 0.01096 91 3S -0.07948 -0.04524 0.03119 -0.00980 0.04386 92 4PX 0.00394 -0.00509 -0.00004 -0.00361 -0.00093 93 4PY -0.01174 -0.00628 0.00246 -0.00042 0.00297 94 4PZ -0.01144 -0.00448 -0.00253 0.00002 0.00317 95 5PX -0.00720 -0.01255 0.00426 0.00348 0.00355 96 5PY 0.03431 0.01170 -0.01516 -0.00569 -0.02217 97 5PZ 0.03496 0.01307 0.00053 0.00534 -0.02386 98 6PX 0.00775 -0.04610 0.01044 -0.01309 -0.00755 99 6PY -0.00308 0.02000 0.00933 -0.01051 0.02838 100 6PZ -0.00387 0.00728 -0.00885 0.00720 -0.00365 101 7D 0 0.03286 0.01353 0.00265 -0.00211 -0.00083 102 7D+1 -0.01101 0.03017 0.00058 0.00042 0.00162 103 7D-1 0.01113 0.01053 -0.00024 -0.00094 -0.00703 104 7D+2 -0.00010 0.00073 0.00512 -0.00176 -0.00154 105 7D-2 0.00756 0.02431 0.00159 0.00582 -0.00043 106 8D 0 0.00694 0.00390 -0.00102 -0.00101 -0.00012 107 8D+1 -0.00284 0.00835 0.00029 -0.00076 0.00048 108 8D-1 0.00325 0.00315 0.00007 -0.00011 -0.00233 109 8D+2 -0.00201 0.00071 0.00018 -0.00037 -0.00057 110 8D-2 0.00229 0.00499 0.00021 0.00073 -0.00003 111 6 Cu 1S 0.00440 -0.00024 0.00081 -0.00050 0.00034 112 2S 0.01086 0.00433 0.00078 -0.00281 0.00053 113 3S 0.06764 0.02694 0.01949 0.01421 -0.00259 114 4PX 0.00396 0.00229 0.00089 0.00078 -0.00051 115 4PY -0.00894 -0.00347 -0.00298 0.00030 0.00022 116 4PZ -0.00142 -0.00193 -0.00058 -0.00050 0.00094 117 5PX -0.01073 -0.03218 -0.00162 -0.00144 0.00192 118 5PY 0.01229 0.00344 0.00025 -0.00487 -0.00156 119 5PZ 0.00388 0.00663 0.00239 0.00080 -0.00925 120 6PX 0.02611 -0.03326 0.00266 0.00906 0.00374 121 6PY -0.03594 0.00213 -0.01151 -0.00706 -0.00164 122 6PZ 0.00021 0.00783 -0.01026 -0.00072 -0.00981 123 7D 0 -0.00388 0.00144 -0.00002 -0.00051 -0.00047 124 7D+1 0.00947 0.00255 0.00034 -0.00344 -0.00018 125 7D-1 -0.00750 -0.00064 -0.00147 0.00155 0.00956 126 7D+2 -0.01888 -0.00143 0.00116 0.00154 -0.00046 127 7D-2 0.00939 0.02284 -0.00016 -0.00194 0.00039 128 8D 0 0.00163 -0.00029 0.00050 -0.00018 0.00003 129 8D+1 0.00321 0.00020 0.00013 -0.00124 0.00003 130 8D-1 -0.00179 -0.00011 -0.00060 0.00045 0.00417 131 8D+2 -0.00182 -0.00140 0.00139 0.00049 0.00011 132 8D-2 0.00289 0.01042 -0.00013 -0.00045 0.00018 133 7 Cu 1S 0.00085 0.00300 0.00040 -0.00043 -0.00055 134 2S 0.01483 0.00138 -0.00598 -0.01473 -0.00106 135 3S 0.07196 0.04710 -0.01810 -0.06435 -0.01137 136 4PX -0.00930 0.00573 -0.00164 0.00282 0.00003 137 4PY 0.00674 0.01325 0.00037 0.00000 -0.00337 138 4PZ 0.01510 -0.00336 -0.00408 0.00079 0.00000 139 5PX 0.03857 -0.00781 0.00204 -0.02948 -0.00194 140 5PY -0.01175 -0.03516 -0.00054 0.00313 0.00709 141 5PZ -0.04914 -0.00511 0.01200 0.01250 -0.00452 142 6PX -0.00859 0.02163 -0.00341 -0.00452 -0.00338 143 6PY 0.04068 0.00153 0.00498 -0.00612 0.00046 144 6PZ 0.00283 -0.00899 0.00274 0.00270 0.00494 145 7D 0 -0.02094 0.00925 0.00340 -0.00248 0.00025 146 7D+1 0.01914 -0.00440 -0.00325 -0.00333 -0.00054 147 7D-1 -0.01105 -0.03582 -0.00489 0.00161 0.00122 148 7D+2 -0.00146 0.01214 -0.00125 0.00386 -0.00197 149 7D-2 0.02137 0.04067 0.00148 0.00078 -0.00701 150 8D 0 -0.00309 0.00139 -0.00046 0.00039 0.00035 151 8D+1 0.00632 -0.00170 0.00042 -0.00123 -0.00007 152 8D-1 -0.00198 -0.00733 -0.00206 0.00101 0.00001 153 8D+2 -0.00300 0.00152 0.00065 0.00088 -0.00008 154 8D-2 0.00700 0.00808 -0.00018 0.00023 -0.00082 155 8 Cu 1S 0.00189 0.00217 0.00041 0.00012 -0.00035 156 2S 0.04760 0.04344 0.00962 0.00137 -0.00885 157 3S 0.02111 0.02068 0.01531 0.02007 -0.00277 158 4PX -0.00059 0.00088 -0.00039 -0.00004 0.00057 159 4PY -0.00267 -0.00187 -0.00011 0.00004 0.00009 160 4PZ 0.00084 0.00140 0.00019 -0.00001 0.00104 161 5PX 0.00029 -0.00718 0.00279 0.00156 0.00084 162 5PY 0.00433 -0.00163 -0.00277 -0.00697 0.00030 163 5PZ -0.00459 0.00137 0.00055 -0.00188 -0.00217 164 6PX 0.00050 -0.01491 0.00240 0.00538 -0.00666 165 6PY 0.01968 0.00008 0.00576 0.00359 -0.00019 166 6PZ 0.00261 -0.02040 -0.00197 -0.00277 -0.01097 167 7D 0 -0.00337 -0.00408 -0.00151 -0.00096 0.00218 168 7D+1 -0.00291 -0.00073 0.00033 0.00096 -0.00095 169 7D-1 0.00213 0.00294 0.00266 -0.00046 -0.00005 170 7D+2 -0.00195 -0.01125 -0.00189 -0.00283 0.00233 171 7D-2 -0.01267 -0.00496 -0.00249 -0.00048 0.00189 172 8D 0 -0.00171 -0.00306 -0.00068 -0.00042 0.00098 173 8D+1 -0.00198 -0.00099 -0.00004 0.00034 -0.00011 174 8D-1 0.00194 0.00204 0.00091 -0.00001 0.00004 175 8D+2 -0.00063 -0.00556 -0.00073 -0.00116 0.00122 176 8D-2 -0.00553 -0.00268 -0.00132 -0.00021 0.00100 177 9 C 1S 0.00086 0.00055 0.00277 0.00080 -0.00191 178 2S 0.00041 -0.00168 -0.00668 -0.00081 0.00534 179 3S 0.08834 0.09430 0.01398 -0.00393 -0.01736 180 4PX 0.10550 -0.11578 -0.00127 -0.00886 -0.00566 181 4PY 0.01720 -0.05689 0.00665 -0.00574 0.00287 182 4PZ -0.03286 -0.02752 -0.01341 0.01553 -0.04623 183 5PX 0.04706 -0.06781 0.00029 -0.00354 -0.00144 184 5PY 0.02856 -0.00920 0.00220 -0.00308 0.00252 185 5PZ -0.01300 -0.00452 -0.00819 0.00767 -0.02387 186 10 O 1S 0.00580 0.00500 0.00465 0.00106 -0.00334 187 2S -0.01417 -0.01193 -0.01025 -0.00248 0.00730 188 3S -0.05169 -0.04614 -0.01261 -0.00213 0.00986 189 4PX -0.08447 0.11902 0.00535 0.01039 0.00332 190 4PY -0.05580 0.01844 -0.01894 0.00321 0.00468 191 4PZ 0.02260 0.01735 0.01441 -0.01827 0.05213 192 5PX -0.05632 0.08918 0.00186 0.00672 0.00265 193 5PY -0.04966 0.00371 -0.00835 0.00355 0.00014 194 5PZ 0.01482 0.00894 0.01009 -0.01187 0.03475 21 22 23 24 25 21 8D+2 0.15334 22 8D-2 0.00034 0.15374 23 2 Cu 1S 0.00092 -0.00005 2.00966 24 2S 0.00528 0.00364 0.01475 0.37720 25 3S 0.01812 0.03816 0.01247 0.19018 0.40261 26 4PX -0.00303 0.00220 0.00779 0.04248 -0.08529 27 4PY 0.00458 0.00081 0.00042 -0.00077 0.00060 28 4PZ 0.00105 0.00158 0.00073 -0.00057 -0.03023 29 5PX 0.00300 -0.02603 -0.00445 -0.05164 -0.12456 30 5PY -0.01612 -0.01458 -0.00010 0.00803 0.01043 31 5PZ -0.00378 -0.00571 -0.00149 0.00567 -0.00303 32 6PX -0.00732 -0.00543 -0.00344 0.02120 -0.03906 33 6PY -0.00442 0.01248 0.00093 -0.02563 -0.00568 34 6PZ 0.00221 0.00328 0.00199 -0.00714 0.01907 35 7D 0 0.00188 0.00125 0.00101 0.00406 0.10939 36 7D+1 -0.00156 -0.00093 0.00144 0.00797 0.02945 37 7D-1 -0.00540 -0.00191 -0.00005 0.00369 -0.01194 38 7D+2 0.00913 0.00184 -0.00116 -0.00982 -0.08376 39 7D-2 -0.00379 -0.00594 -0.00071 -0.00214 -0.01359 40 8D 0 0.00046 0.00067 0.00061 -0.00249 0.03467 41 8D+1 -0.00080 0.00006 0.00091 0.00092 0.01109 42 8D-1 -0.00123 -0.00046 0.00005 0.00079 -0.00420 43 8D+2 0.00031 0.00122 -0.00036 0.00004 -0.02553 44 8D-2 -0.00105 -0.00235 -0.00021 -0.00196 -0.00503 45 3 Cu 1S 0.00027 0.00052 -0.00143 -0.00812 -0.00516 46 2S -0.00618 -0.00321 -0.00813 0.05947 -0.05258 47 3S -0.03480 0.00488 -0.00516 -0.05245 -0.08244 48 4PX -0.00168 -0.00262 -0.00103 -0.02239 -0.02816 49 4PY 0.00177 0.00056 0.00059 -0.00040 0.00188 50 4PZ 0.00234 0.00008 -0.00202 -0.02655 -0.01999 51 5PX 0.00480 -0.00273 -0.00288 0.05242 0.01689 52 5PY -0.00008 -0.00284 -0.00037 0.00449 -0.00472 53 5PZ -0.01401 0.00161 -0.00408 0.03313 0.00008 54 6PX 0.00416 -0.00394 0.00216 0.00905 0.03182 55 6PY -0.00268 0.00869 0.00035 -0.00726 -0.00166 56 6PZ -0.00092 0.00071 0.00010 -0.00187 0.00278 57 7D 0 0.00533 0.00096 -0.00166 -0.01713 0.09772 58 7D+1 -0.00462 -0.00762 0.00160 0.02314 0.15183 59 7D-1 0.00379 0.00125 0.00082 -0.00114 0.05720 60 7D+2 0.00191 0.00379 0.00281 0.02961 0.21664 61 7D-2 0.00333 0.00019 -0.00009 -0.00215 -0.01896 62 8D 0 0.00013 0.00034 -0.00123 -0.00592 0.03248 63 8D+1 -0.00111 -0.00174 -0.00023 0.00685 0.05063 64 8D-1 0.00099 0.00064 0.00027 0.00025 0.01916 65 8D+2 0.00016 0.00123 0.00095 0.01118 0.07329 66 8D-2 0.00079 -0.00078 -0.00012 -0.00075 -0.00642 67 4 Cu 1S 0.00081 0.00098 0.00056 -0.00462 -0.00658 68 2S -0.00351 -0.01316 -0.00503 -0.11456 -0.06298 69 3S 0.01273 -0.04462 -0.00789 -0.07863 -0.04064 70 4PX 0.00368 0.00325 0.00212 -0.01742 0.01269 71 4PY 0.00114 -0.00305 0.00010 0.00333 0.00010 72 4PZ -0.00039 0.00169 0.00088 0.00011 0.00568 73 5PX -0.00287 -0.02461 -0.00503 0.01859 -0.00724 74 5PY -0.00386 0.01998 0.00068 -0.00500 -0.00153 75 5PZ -0.00271 -0.00601 -0.00015 -0.00591 -0.00476 76 6PX 0.01436 -0.00213 0.00198 0.05216 0.09519 77 6PY 0.01196 -0.02325 -0.00098 0.01978 -0.00602 78 6PZ -0.00861 -0.00139 -0.00218 -0.02683 -0.07105 79 7D 0 0.00047 0.00239 0.00284 0.00530 0.02207 80 7D+1 0.00145 0.00197 -0.00346 -0.02972 -0.04362 81 7D-1 -0.00023 -0.00474 0.00009 0.00604 -0.01083 82 7D+2 0.00679 0.00291 -0.00629 -0.03826 -0.08584 83 7D-2 -0.00008 -0.00567 0.00126 0.00221 0.02697 84 8D 0 -0.00008 0.00072 0.00132 0.00332 0.00849 85 8D+1 0.00014 0.00031 -0.00128 -0.00963 -0.01465 86 8D-1 -0.00040 -0.00109 0.00006 0.00219 -0.00341 87 8D+2 -0.00033 0.00075 -0.00264 -0.01477 -0.03037 88 8D-2 -0.00008 -0.00213 0.00056 0.00108 0.00905 89 5 Cu 1S 0.00010 0.00043 -0.00276 -0.00499 -0.00544 90 2S -0.01481 -0.00813 -0.00584 0.16970 0.08965 91 3S -0.02793 -0.01504 -0.00518 -0.08576 -0.16503 92 4PX 0.00104 -0.00237 -0.00299 -0.04124 -0.01314 93 4PY -0.00187 -0.00167 0.00044 0.00839 0.00680 94 4PZ -0.00281 -0.00100 0.00298 0.01829 0.01700 95 5PX -0.00083 -0.00538 -0.00126 0.08796 -0.01319 96 5PY 0.01158 0.00398 0.00066 -0.01258 -0.00628 97 5PZ 0.01220 0.00462 0.00206 -0.00680 0.03216 98 6PX 0.00276 -0.01606 -0.00496 0.01899 -0.06836 99 6PY -0.00153 0.00575 -0.00097 0.00084 -0.00025 100 6PZ -0.00141 0.00214 0.00027 0.04847 0.04862 101 7D 0 0.00512 0.00290 -0.00270 -0.02860 -0.02570 102 7D+1 -0.00306 0.00724 0.00311 -0.00454 -0.14437 103 7D-1 0.00181 0.00251 -0.00100 -0.00326 0.02206 104 7D+2 -0.00099 0.00130 0.00301 0.06078 0.25220 105 7D-2 0.00225 0.00410 0.00030 -0.01248 -0.04287 106 8D 0 0.00035 0.00082 -0.00089 -0.00919 -0.00832 107 8D+1 -0.00072 0.00184 0.00050 -0.00048 -0.04761 108 8D-1 0.00050 0.00075 -0.00034 -0.00118 0.00778 109 8D+2 -0.00101 0.00058 0.00164 0.01998 0.08693 110 8D-2 0.00073 0.00036 -0.00002 -0.00287 -0.01402 111 6 Cu 1S 0.00189 -0.00038 -0.00184 -0.00562 -0.00103 112 2S 0.00389 -0.00066 -0.00619 0.11071 0.02516 113 3S 0.02086 0.00725 0.00102 -0.02938 -0.10426 114 4PX 0.00084 0.00155 -0.00202 -0.03253 -0.01805 115 4PY -0.00537 -0.00082 0.00309 0.02827 0.01926 116 4PZ -0.00036 -0.00058 -0.00110 -0.01170 -0.02231 117 5PX -0.00219 -0.01135 -0.00187 0.07382 0.00265 118 5PY 0.00446 0.00207 0.00058 -0.04180 0.01221 119 5PZ 0.00102 0.00203 -0.00135 0.02109 0.01336 120 6PX 0.00877 -0.01205 -0.00192 0.00812 -0.02778 121 6PY -0.01307 0.00042 0.00055 0.02282 0.04984 122 6PZ 0.00040 0.00334 0.00162 0.00434 0.03043 123 7D 0 0.00182 0.00032 -0.00196 -0.03703 -0.21308 124 7D+1 0.00280 -0.00019 0.00032 0.01563 0.09287 125 7D-1 -0.00119 0.00040 0.00192 -0.00335 -0.01929 126 7D+2 -0.00039 0.00014 0.00338 0.04162 0.02217 127 7D-2 0.00253 0.00935 -0.00069 -0.03460 -0.18654 128 8D 0 0.00164 -0.00013 -0.00094 -0.01306 -0.07400 129 8D+1 0.00098 -0.00026 0.00039 0.00329 0.03138 130 8D-1 -0.00014 0.00016 0.00073 -0.00052 -0.00522 131 8D+2 0.00156 -0.00026 0.00092 0.01573 0.00757 132 8D-2 0.00073 0.00403 -0.00038 -0.01096 -0.06278 133 7 Cu 1S 0.00100 0.00092 0.00076 -0.00048 0.00291 134 2S 0.00264 0.00080 -0.00015 -0.05840 0.03235 135 3S 0.02488 0.01510 0.00169 0.03782 0.08289 136 4PX 0.00113 0.00006 0.00138 -0.00988 0.02600 137 4PY 0.00059 0.00524 0.00068 0.00325 -0.01165 138 4PZ 0.00221 -0.00006 -0.00050 -0.00954 0.00234 139 5PX 0.01331 -0.00320 0.00083 0.03812 0.01320 140 5PY -0.00373 -0.01133 0.00049 -0.00131 0.01996 141 5PZ -0.01582 -0.00169 0.00021 0.02488 0.00389 142 6PX -0.00339 0.00730 0.00042 0.00025 0.00176 143 6PY 0.01400 0.00042 -0.00035 0.02717 0.01773 144 6PZ 0.00112 -0.00299 -0.00149 -0.01467 -0.03134 145 7D 0 -0.00224 0.00221 0.00184 0.02289 0.06738 146 7D+1 0.00220 -0.00051 -0.00010 0.00561 -0.06346 147 7D-1 -0.00187 -0.00704 0.00188 -0.01346 0.14844 148 7D+2 -0.00036 0.00191 -0.00313 -0.03187 -0.13524 149 7D-2 0.00663 0.00808 -0.00229 -0.02979 -0.05262 150 8D 0 0.00052 0.00017 0.00038 0.00830 0.02346 151 8D+1 0.00076 -0.00020 -0.00014 0.00337 -0.02205 152 8D-1 -0.00009 -0.00084 0.00066 -0.00348 0.04975 153 8D+2 -0.00091 -0.00019 -0.00089 -0.01204 -0.04851 154 8D-2 0.00216 0.00088 -0.00064 -0.01122 -0.01778 155 8 Cu 1S 0.00056 0.00060 0.00083 -0.00066 0.00138 156 2S 0.01438 0.01524 0.00056 -0.08540 0.01304 157 3S 0.00846 0.00666 0.00111 0.02832 0.05993 158 4PX -0.00063 0.00048 0.00120 -0.00834 0.02338 159 4PY -0.00021 -0.00008 -0.00103 -0.00406 0.00492 160 4PZ 0.00037 0.00061 -0.00025 -0.00682 0.00691 161 5PX 0.00085 -0.00268 0.00089 0.03223 0.00486 162 5PY 0.00124 -0.00093 -0.00074 -0.00097 -0.01172 163 5PZ -0.00178 0.00064 0.00001 0.01865 0.00464 164 6PX 0.00032 -0.00475 -0.00048 0.00602 -0.00724 165 6PY 0.00674 0.00036 -0.00069 -0.02625 -0.03701 166 6PZ 0.00066 -0.00689 -0.00048 -0.01154 -0.01781 167 7D 0 -0.00078 -0.00184 0.00185 0.01361 0.10543 168 7D+1 -0.00064 0.00052 -0.00041 0.01007 -0.10544 169 7D-1 0.00260 0.00196 -0.00088 0.01705 -0.11796 170 7D+2 -0.00076 -0.00494 -0.00205 -0.01981 -0.09024 171 7D-2 -0.00525 -0.00249 0.00252 0.03378 0.06958 172 8D 0 -0.00041 -0.00121 0.00036 0.00567 0.03676 173 8D+1 -0.00051 -0.00010 -0.00030 0.00563 -0.03589 174 8D-1 0.00128 0.00101 -0.00027 0.00381 -0.04065 175 8D+2 -0.00024 -0.00227 -0.00055 -0.00835 -0.03338 176 8D-2 -0.00220 -0.00119 0.00053 0.01339 0.02541 177 9 C 1S 0.00383 0.00343 -0.00096 0.00979 -0.01386 178 2S -0.01017 -0.00934 0.00230 -0.02348 0.02757 179 3S 0.02584 0.02891 0.00554 -0.03987 0.02301 180 4PX 0.02748 -0.03960 0.00004 0.06444 0.00013 181 4PY 0.01814 -0.00587 0.00010 -0.01218 0.00265 182 4PZ -0.00736 -0.00599 0.00075 0.02573 0.03947 183 5PX 0.01587 -0.02152 -0.00102 0.02720 0.00599 184 5PY 0.00740 -0.00464 0.00056 -0.00854 -0.00805 185 5PZ -0.00443 -0.00159 0.00076 0.01433 0.01554 186 10 O 1S 0.00672 0.00587 -0.00074 -0.00304 -0.00009 187 2S -0.01472 -0.01282 0.00154 0.00928 0.00038 188 3S -0.01889 -0.01705 -0.00031 0.00225 -0.00997 189 4PX -0.02646 0.04819 -0.00076 -0.05649 -0.02583 190 4PY -0.03653 -0.00742 0.00113 0.00144 0.00459 191 4PZ 0.00535 0.00392 -0.00047 -0.02220 -0.00545 192 5PX -0.01978 0.03138 0.00058 -0.03499 -0.01060 193 5PY -0.01850 0.00029 -0.00039 -0.00332 -0.00025 194 5PZ 0.00495 0.00298 -0.00065 -0.01706 -0.01119 26 27 28 29 30 26 4PX 1.99226 27 4PY -0.00016 1.99189 28 4PZ -0.00006 -0.00014 1.99310 29 5PX 0.05111 0.00073 0.00855 0.05694 30 5PY 0.00056 0.03525 0.00010 -0.00308 0.03235 31 5PZ 0.00397 0.00001 0.03474 0.00573 -0.00094 32 6PX 0.00622 -0.00021 0.00545 0.00910 -0.00162 33 6PY -0.00115 -0.02574 -0.00081 -0.00339 0.00447 34 6PZ 0.00376 -0.00075 -0.02947 -0.00538 0.00011 35 7D 0 -0.00021 -0.00069 -0.00100 -0.04221 -0.00124 36 7D+1 -0.00189 0.00061 -0.00269 -0.00186 0.00222 37 7D-1 0.00065 0.00452 -0.00063 0.00574 0.02043 38 7D+2 -0.00110 0.00100 -0.00279 0.05596 -0.00102 39 7D-2 0.00035 0.00317 0.00033 0.00602 0.11104 40 8D 0 0.00066 -0.00028 -0.00062 -0.01309 -0.00058 41 8D+1 -0.00190 0.00030 -0.00258 -0.00159 0.00075 42 8D-1 0.00019 0.00201 -0.00045 0.00198 0.00692 43 8D+2 -0.00193 0.00023 -0.00204 0.01678 -0.00042 44 8D-2 -0.00015 0.00032 0.00013 0.00230 0.03642 45 3 Cu 1S 0.00141 0.00072 0.00173 0.00257 -0.00010 46 2S 0.01514 0.00150 0.03127 -0.00905 0.00138 47 3S 0.00670 0.00362 0.03378 0.00695 -0.00520 48 4PX -0.00014 0.00010 0.00204 0.00286 -0.00030 49 4PY -0.00014 0.00052 -0.00009 -0.00043 -0.00171 50 4PZ -0.00158 0.00010 0.00006 0.00649 -0.00014 51 5PX 0.00940 0.00046 0.00546 0.00575 -0.00019 52 5PY 0.00076 -0.00163 0.00095 0.00083 0.00730 53 5PZ 0.00934 0.00115 0.00814 0.00020 -0.00102 54 6PX 0.00425 -0.00081 -0.01603 -0.00510 0.00107 55 6PY 0.00191 0.01215 -0.00085 0.00070 -0.00095 56 6PZ 0.00072 -0.00058 0.00412 0.00284 0.00029 57 7D 0 0.01147 0.00164 0.00645 -0.06061 0.00225 58 7D+1 0.00605 0.00069 0.02031 -0.07313 -0.00257 59 7D-1 0.00013 -0.01126 0.00096 -0.01661 -0.01266 60 7D+2 -0.00278 0.00125 0.00689 -0.02237 -0.00580 61 7D-2 -0.00021 -0.01015 0.00107 0.00009 0.01835 62 8D 0 0.00487 0.00078 0.00100 -0.02033 0.00074 63 8D+1 0.00245 0.00023 0.00612 -0.02380 -0.00086 64 8D-1 0.00007 -0.00501 0.00048 -0.00564 -0.00449 65 8D+2 -0.00106 0.00048 0.00282 -0.00773 -0.00181 66 8D-2 -0.00002 -0.00462 0.00033 0.00007 0.00585 67 4 Cu 1S -0.00323 0.00063 0.00016 0.00414 -0.00006 68 2S 0.00217 0.00044 0.01209 0.00056 0.00067 69 3S -0.00936 0.00262 -0.00730 0.05968 -0.00714 70 4PX -0.00273 0.00017 -0.00192 0.00288 0.00026 71 4PY 0.00070 0.00264 0.00030 -0.00156 -0.00699 72 4PZ -0.00084 -0.00010 0.00313 -0.00046 0.00114 73 5PX 0.00556 0.00047 0.00620 0.01633 -0.00187 74 5PY -0.00203 -0.00367 -0.00050 0.00297 0.01916 75 5PZ -0.00319 0.00071 -0.00768 0.00820 -0.00182 76 6PX -0.00122 -0.00042 0.00144 -0.01381 0.00226 77 6PY -0.00033 0.00411 0.00044 0.00658 0.00158 78 6PZ -0.00688 0.00203 0.00320 0.01968 -0.00365 79 7D 0 -0.00241 -0.00057 0.00118 0.00042 0.00716 80 7D+1 0.00355 0.00010 0.00164 0.00383 -0.00207 81 7D-1 0.00105 0.00379 -0.00090 -0.00034 -0.01677 82 7D+2 0.00376 -0.00105 0.00033 0.00288 0.00359 83 7D-2 -0.00036 -0.00335 0.00081 -0.00948 -0.01185 84 8D 0 -0.00199 -0.00024 0.00042 0.00005 0.00243 85 8D+1 0.00131 0.00013 0.00114 0.00146 -0.00084 86 8D-1 0.00028 0.00148 -0.00033 0.00003 -0.00567 87 8D+2 0.00314 -0.00025 0.00094 0.00135 0.00079 88 8D-2 -0.00046 -0.00048 0.00020 -0.00309 -0.00398 89 5 Cu 1S 0.00297 0.00042 0.00028 0.00170 -0.00071 90 2S 0.02151 -0.00011 -0.01478 -0.03038 0.00285 91 3S 0.04701 0.00289 -0.02404 0.04753 -0.01104 92 4PX 0.00139 -0.00024 -0.00271 -0.00219 -0.00124 93 4PY 0.00043 0.00212 0.00015 -0.00164 -0.00688 94 4PZ 0.00073 -0.00006 0.00141 -0.00798 0.00216 95 5PX 0.00464 0.00011 0.00737 0.01813 -0.00127 96 5PY -0.00282 -0.01154 -0.00065 0.00038 0.01261 97 5PZ -0.00881 -0.00040 -0.00497 -0.00271 0.00093 98 6PX 0.00401 0.00102 0.00542 0.02846 0.00073 99 6PY -0.00132 0.00008 0.00168 0.00040 0.00946 100 6PZ -0.00528 0.00087 0.01599 -0.01501 0.00091 101 7D 0 0.00347 -0.00023 0.00792 0.00239 -0.00847 102 7D+1 -0.02857 0.00517 0.00609 0.11938 -0.01025 103 7D-1 0.00418 0.00870 -0.00141 -0.01260 0.01288 104 7D+2 0.01331 -0.00650 -0.01871 -0.08067 0.01851 105 7D-2 -0.00706 -0.02138 0.00535 0.02730 0.04964 106 8D 0 0.00130 -0.00004 0.00299 0.00061 -0.00313 107 8D+1 -0.00435 0.00089 -0.00312 0.03922 -0.00332 108 8D-1 0.00083 0.00335 0.00027 -0.00407 0.00496 109 8D+2 0.00060 -0.00182 -0.00325 -0.02760 0.00613 110 8D-2 -0.00130 -0.00731 0.00081 0.00889 0.01632 111 6 Cu 1S 0.00232 -0.00180 0.00110 0.00021 -0.00327 112 2S 0.01649 -0.01669 0.00757 -0.02087 0.03495 113 3S 0.02440 -0.03099 -0.00566 0.01414 -0.02419 114 4PX 0.00021 -0.00310 0.00079 -0.00073 0.00156 115 4PY 0.00102 0.00169 0.00065 -0.00542 0.00729 116 4PZ -0.00001 0.00013 0.00268 0.00311 -0.00462 117 5PX 0.00724 0.00226 0.00518 0.00943 -0.01128 118 5PY -0.00821 -0.00019 -0.00328 0.00217 0.01558 119 5PZ 0.00427 -0.00389 -0.00792 0.00217 0.00006 120 6PX 0.00090 0.00641 0.00751 0.01844 -0.00022 121 6PY -0.00076 0.01362 -0.00308 -0.01833 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6PY 0.00276 0.00447 -0.01372 -0.00205 0.01319 78 6PZ 0.01058 0.01945 0.00301 -0.00468 -0.02158 79 7D 0 -0.01805 -0.01567 -0.00929 -0.02387 -0.00294 80 7D+1 -0.02359 0.00797 0.00472 -0.00133 0.01298 81 7D-1 0.00415 0.00335 0.00422 -0.00656 -0.00038 82 7D+2 0.01515 0.03398 -0.00154 -0.02001 0.00568 83 7D-2 -0.00822 -0.00197 -0.01467 0.00588 -0.00186 84 8D 0 -0.00614 -0.00546 -0.00332 -0.00885 0.00012 85 8D+1 -0.00805 0.00271 0.00132 0.00014 0.00575 86 8D-1 0.00150 0.00107 0.00130 -0.00236 -0.00002 87 8D+2 0.00510 0.01188 -0.00026 -0.00688 0.00003 88 8D-2 -0.00268 -0.00071 -0.00429 0.00209 -0.00043 89 5 Cu 1S -0.00134 0.00189 0.00010 -0.00097 0.00325 90 2S 0.04577 0.00926 -0.01151 -0.02049 0.02467 91 3S -0.02200 0.03258 -0.00159 -0.03945 0.06600 92 4PX -0.00050 -0.00274 0.00455 0.01994 -0.00279 93 4PY 0.00157 0.00058 0.01089 -0.00308 -0.00007 94 4PZ 0.00233 -0.00438 0.00063 -0.00031 -0.01615 95 5PX -0.00625 0.01267 -0.00915 -0.00665 0.04225 96 5PY 0.00055 -0.00061 0.00496 0.00160 -0.00865 97 5PZ 0.01280 -0.01059 0.00262 0.01421 0.04458 98 6PX -0.00057 0.00236 -0.01308 -0.03316 0.06723 99 6PY -0.00615 -0.00271 -0.01168 -0.00158 -0.00450 100 6PZ 0.01343 -0.00031 0.00132 0.00889 -0.04662 101 7D 0 -0.04201 0.03103 0.00495 0.03677 0.02935 102 7D+1 -0.01028 -0.00393 -0.01320 -0.04878 -0.02792 103 7D-1 0.00153 -0.00686 -0.01503 0.00637 0.00584 104 7D+2 0.06120 -0.03941 -0.00331 -0.01437 -0.02467 105 7D-2 -0.01718 0.00554 -0.02004 -0.00386 0.00458 106 8D 0 -0.01391 0.01105 0.00164 0.01233 0.00349 107 8D+1 -0.00410 -0.00158 -0.00466 -0.01619 -0.00511 108 8D-1 0.00053 -0.00228 -0.00500 0.00208 0.00167 109 8D+2 0.01997 -0.01367 -0.00105 -0.00454 -0.00407 110 8D-2 -0.00548 0.00204 -0.00662 -0.00130 0.00016 111 6 Cu 1S 0.00031 0.00122 -0.00003 0.00163 -0.00217 112 2S -0.01288 0.00761 -0.01661 0.00115 -0.02930 113 3S 0.01923 0.04167 -0.00344 0.03118 -0.27015 114 4PX -0.00012 0.00647 0.02226 -0.00468 0.00812 115 4PY -0.00536 -0.00201 -0.00334 0.00388 -0.00809 116 4PZ -0.00714 0.00295 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-0.00189 36 37 38 39 40 36 7D+1 1.49950 37 7D-1 0.00255 1.50130 38 7D+2 0.00866 -0.00616 1.50142 39 7D-2 -0.00239 -0.01129 -0.00113 1.48439 40 8D 0 -0.00071 -0.00021 -0.00235 0.00221 0.16184 41 8D+1 0.49450 0.00048 0.00117 -0.00100 -0.00066 42 8D-1 0.00041 0.49431 -0.00160 -0.00447 -0.00008 43 8D+2 0.00180 -0.00178 0.49744 -0.00035 -0.00175 44 8D-2 -0.00096 -0.00500 -0.00048 0.49075 0.00104 45 3 Cu 1S -0.00100 -0.00001 -0.00011 -0.00084 0.00085 46 2S -0.00676 0.00527 -0.00391 -0.00040 0.01391 47 3S 0.08559 0.02082 0.14312 -0.04754 0.07719 48 4PX -0.00880 -0.00055 0.00070 -0.00023 -0.00540 49 4PY -0.00072 0.01388 0.00046 0.00622 -0.00045 50 4PZ -0.01752 -0.00139 -0.00451 -0.00100 -0.00193 51 5PX 0.02355 0.00706 -0.00182 0.00331 0.02338 52 5PY 0.00653 -0.01170 0.00006 0.01870 0.00022 53 5PZ 0.09810 0.00441 0.03263 -0.00986 0.02783 54 6PX 0.01274 -0.00138 -0.02956 0.00257 0.00075 55 6PY 0.01491 0.04469 -0.01106 -0.00704 -0.00532 56 6PZ -0.01504 0.00940 0.01326 0.00285 0.01685 57 7D 0 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0.00306 0.00058 156 2S 0.01518 0.01108 0.00062 0.05073 0.00755 157 3S -0.02354 -0.14353 -0.02179 0.11011 0.02211 158 4PX 0.00120 -0.00163 -0.00200 0.00189 -0.00014 159 4PY 0.00179 0.00006 -0.00080 -0.00306 0.00006 160 4PZ -0.00439 -0.00057 0.00159 0.00264 -0.00032 161 5PX -0.00336 -0.03786 -0.00514 0.00790 0.00331 162 5PY 0.01021 0.02008 0.00409 -0.00295 -0.00224 163 5PZ 0.01159 0.01519 0.00183 0.00058 0.00226 164 6PX -0.00778 -0.03831 0.02335 0.01433 -0.00332 165 6PY -0.02756 -0.01557 0.00498 0.02886 -0.00344 166 6PZ 0.01334 0.00977 0.00161 -0.03073 0.00447 167 7D 0 0.00039 0.00355 -0.00082 -0.00866 -0.00238 168 7D+1 -0.00018 -0.00461 0.00298 0.00108 -0.00113 169 7D-1 0.00329 0.00325 -0.00460 -0.00025 0.00234 170 7D+2 0.00641 -0.00320 -0.00033 0.00686 0.00118 171 7D-2 -0.00141 0.00456 0.01109 -0.00999 -0.00399 172 8D 0 -0.00019 0.00219 -0.00027 -0.00499 -0.00104 173 8D+1 -0.00033 -0.00174 0.00162 -0.00057 -0.00016 174 8D-1 0.00103 0.00113 -0.00202 0.00149 0.00080 175 8D+2 0.00332 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43 44 45 41 8D+1 0.16323 42 8D-1 0.00003 0.16294 43 8D+2 0.00010 -0.00047 0.16512 44 8D-2 -0.00039 -0.00195 -0.00017 0.16236 45 3 Cu 1S -0.00128 0.00002 -0.00023 -0.00037 2.00967 46 2S -0.00342 0.00158 -0.00033 -0.00072 0.01476 47 3S 0.02808 0.00706 0.04826 -0.01596 0.01251 48 4PX -0.00129 -0.00017 0.00069 0.00014 0.00249 49 4PY -0.00016 0.00627 0.00024 0.00274 0.00016 50 4PZ -0.00621 -0.00050 -0.00187 -0.00033 -0.00742 51 5PX 0.00720 0.00223 -0.00060 0.00109 -0.00044 52 5PY 0.00205 -0.00354 0.00008 0.00637 0.00010 53 5PZ 0.03197 0.00139 0.01139 -0.00340 0.00469 54 6PX 0.00387 -0.00042 -0.00995 0.00082 -0.00327 55 6PY 0.00507 0.01510 -0.00382 -0.00250 0.00092 56 6PZ -0.00540 0.00313 0.00360 0.00106 0.00229 57 7D 0 -0.00261 -0.00183 -0.00188 -0.00239 -0.00023 58 7D+1 -0.00303 0.00074 0.00480 -0.00014 0.00205 59 7D-1 0.00028 0.00945 0.00122 0.01280 0.00069 60 7D+2 0.00305 -0.00147 -0.00172 0.00003 -0.00051 61 7D-2 -0.00076 0.00168 0.00097 0.00439 -0.00018 62 8D 0 0.00208 -0.00047 0.00114 -0.00110 0.00016 63 8D+1 0.00001 0.00063 0.00163 0.00018 0.00114 64 8D-1 0.00045 0.00217 0.00074 0.00435 0.00022 65 8D+2 0.00114 -0.00017 -0.00086 0.00012 -0.00012 66 8D-2 -0.00034 -0.00175 0.00034 0.00104 -0.00009 67 4 Cu 1S -0.00134 -0.00007 -0.00217 -0.00001 -0.00277 68 2S -0.00737 0.00076 -0.00769 0.00122 -0.00585 69 3S -0.01900 -0.01141 -0.06926 0.00159 -0.00514 70 4PX -0.00061 0.00010 -0.00314 0.00039 -0.00395 71 4PY -0.00005 0.00011 -0.00096 -0.00201 0.00039 72 4PZ -0.00237 -0.00015 0.00044 0.00006 0.00151 73 5PX -0.00672 -0.00116 -0.01125 -0.00083 -0.00240 74 5PY 0.00164 0.00793 0.00615 0.01208 0.00059 75 5PZ 0.01309 -0.00226 -0.00666 -0.00090 0.00028 76 6PX -0.00219 -0.00304 -0.02222 0.00265 -0.00224 77 6PY -0.00434 -0.01197 0.00476 -0.00217 -0.00083 78 6PZ 0.00393 -0.00107 0.01146 -0.00630 0.00453 79 7D 0 0.00301 -0.00031 0.00142 0.00016 0.00484 80 7D+1 0.00534 -0.00117 -0.00420 0.00053 -0.00082 81 7D-1 -0.00010 -0.00416 -0.00107 -0.00018 0.00044 82 7D+2 -0.00320 0.00042 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0.00524 -0.00323 0.00187 103 7D-1 0.00089 -0.00234 -0.00282 -0.01265 -0.00175 104 7D+2 0.00755 -0.00260 -0.00308 0.00418 -0.00028 105 7D-2 -0.00215 0.00098 0.00379 0.01138 0.00050 106 8D 0 -0.00004 0.00013 0.00110 0.00018 -0.00301 107 8D+1 -0.00234 -0.00014 0.00072 -0.00056 0.00099 108 8D-1 0.00006 -0.00156 -0.00062 -0.00341 -0.00076 109 8D+2 0.00197 -0.00024 -0.00102 0.00130 -0.00009 110 8D-2 -0.00026 0.00204 0.00085 0.00228 0.00021 111 6 Cu 1S 0.00080 -0.00034 -0.00037 0.00019 -0.00184 112 2S 0.00337 -0.01446 -0.00725 -0.01438 -0.00619 113 3S 0.03163 -0.02151 -0.01143 -0.05799 0.00093 114 4PX -0.00104 0.00357 0.00527 0.00287 0.00009 115 4PY 0.00165 -0.00197 0.00250 -0.00567 0.00319 116 4PZ 0.00161 -0.00494 -0.00030 0.00198 0.00215 117 5PX 0.00725 -0.02688 -0.02472 -0.02203 0.00047 118 5PY -0.01293 0.02130 -0.00406 0.03714 0.00073 119 5PZ 0.00635 0.01622 -0.00411 -0.01042 0.00223 120 6PX -0.01932 -0.02838 -0.00169 0.01804 -0.00222 121 6PY 0.00851 0.01315 0.00650 -0.01479 0.00051 122 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-0.00326 -0.01494 0.00277 89 5 Cu 1S -0.00056 -0.00644 0.00078 -0.00052 -0.00015 90 2S 0.02624 -0.02489 -0.01398 -0.00498 -0.00507 91 3S 0.02904 -0.20511 0.08261 -0.00307 -0.04382 92 4PX 0.00390 0.00069 0.00523 -0.00022 -0.00145 93 4PY -0.00143 -0.00199 0.00023 0.00312 -0.00253 94 4PZ -0.00371 0.00540 -0.00135 0.00104 -0.00031 95 5PX -0.00113 -0.01880 -0.04089 -0.00439 0.00619 96 5PY 0.00131 0.02075 -0.00324 -0.04048 0.01424 97 5PZ -0.00572 0.03276 -0.02314 -0.00226 0.00882 98 6PX 0.02029 -0.05550 0.03561 -0.02253 -0.00142 99 6PY -0.00221 -0.00188 -0.00805 0.02060 0.02021 100 6PZ -0.00638 0.04246 -0.03455 -0.00262 0.00558 101 7D 0 -0.02716 -0.01836 0.01225 -0.00574 0.00060 102 7D+1 0.01950 0.00492 0.01170 0.00245 -0.00266 103 7D-1 -0.00111 -0.00533 0.00213 0.02089 -0.00075 104 7D+2 0.00698 0.00135 -0.00687 -0.00277 0.00165 105 7D-2 0.00193 0.00644 -0.00111 -0.01880 0.00472 106 8D 0 -0.00968 -0.00287 0.00397 -0.00168 0.00053 107 8D+1 0.00686 0.00128 0.00773 0.00042 -0.00117 108 8D-1 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0.00000 0.00000 185 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 10 O 1S 0.00000 0.00000 -0.00034 0.00236 -0.00054 187 2S 0.00000 -0.00028 0.00225 -0.03015 0.00691 188 3S 0.00000 0.00130 -0.03735 -0.05886 -0.00109 189 4PX 0.00000 -0.00056 0.00811 0.00010 0.04106 190 4PY 0.00000 -0.00468 0.06789 -0.00013 0.04491 191 4PZ 0.00000 -0.00017 0.00239 0.00004 0.00146 192 5PX 0.00000 -0.00028 0.00262 -0.00012 0.04730 193 5PY 0.00000 -0.00227 0.02180 -0.00035 0.01257 194 5PZ 0.00000 -0.00008 0.00076 -0.00003 0.00034 181 182 183 184 185 181 4PY 0.64942 182 4PZ 0.00000 0.36740 183 5PX 0.00000 0.00000 0.01711 184 5PY 0.00283 0.00000 0.00000 0.02476 185 5PZ 0.00000 0.03428 0.00000 0.00000 0.01740 186 10 O 1S -0.00448 -0.00016 0.00008 0.00039 0.00002 187 2S 0.05771 0.00204 -0.00032 -0.00002 -0.00011 188 3S -0.01015 -0.00031 0.00080 0.01212 0.00020 189 4PX 0.04494 0.00146 0.00980 -0.00014 -0.00001 190 4PY 0.10982 0.01329 0.00006 0.00193 0.00004 191 4PZ 0.01330 0.06434 -0.00001 -0.00004 0.01040 192 5PX 0.01258 0.00034 0.00957 0.00039 -0.00001 193 5PY 0.00414 0.00374 0.00050 0.00265 0.00016 194 5PZ 0.00375 0.05883 -0.00001 0.00012 0.01004 186 187 188 189 190 186 10 O 1S 2.11861 187 2S -0.07077 0.60506 188 3S -0.04543 0.41335 0.53919 189 4PX 0.00000 0.00000 0.00000 0.83977 190 4PY 0.00000 0.00000 0.00000 0.00000 0.85309 191 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00000 0.00000 0.00000 0.15771 0.00000 193 5PY 0.00000 0.00000 0.00000 0.00000 0.09158 194 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 193 194 191 4PZ 0.84218 192 5PX 0.00000 0.12260 193 5PY 0.00000 0.00000 0.05132 194 5PZ 0.16515 0.00000 0.00000 0.13085 Gross orbital populations: 1 1 1 Cu 1S 1.99745 2 2S 0.60994 3 3S -0.13184 4 4PX 1.99532 5 4PY 1.99583 6 4PZ 1.99544 7 5PX 0.28400 8 5PY 0.31371 9 5PZ 0.26314 10 6PX -0.02870 11 6PY 0.05250 12 6PZ -0.03675 13 7D 0 1.66102 14 7D+1 1.66413 15 7D-1 1.60810 16 7D+2 1.62455 17 7D-2 1.61403 18 8D 0 0.30170 19 8D+1 0.30368 20 8D-1 0.31110 21 8D+2 0.30695 22 8D-2 0.30936 23 2 Cu 1S 2.00461 24 2S 0.70894 25 3S 0.27259 26 4PX 1.99401 27 4PY 1.99467 28 4PZ 1.99488 29 5PX 0.07232 30 5PY 0.06932 31 5PZ 0.11392 32 6PX 0.02971 33 6PY -0.02493 34 6PZ -0.00326 35 7D 0 1.64763 36 7D+1 1.64988 37 7D-1 1.65109 38 7D+2 1.65204 39 7D-2 1.63496 40 8D 0 0.32158 41 8D+1 0.32064 42 8D-1 0.32130 43 8D+2 0.32335 44 8D-2 0.32165 45 3 Cu 1S 2.00462 46 2S 0.70898 47 3S 0.27304 48 4PX 1.99483 49 4PY 1.99468 50 4PZ 1.99405 51 5PX 0.10203 52 5PY 0.06992 53 5PZ 0.08322 54 6PX -0.00537 55 6PY -0.02466 56 6PZ 0.03179 57 7D 0 1.65706 58 7D+1 1.64633 59 7D-1 1.62998 60 7D+2 1.64485 61 7D-2 1.65740 62 8D 0 0.32175 63 8D+1 0.32129 64 8D-1 0.32136 65 8D+2 0.32261 66 8D-2 0.32154 67 4 Cu 1S 2.00345 68 2S 0.64795 69 3S -0.10445 70 4PX 1.99427 71 4PY 1.99527 72 4PZ 1.99468 73 5PX 0.11441 74 5PY 0.19241 75 5PZ 0.19419 76 6PX 0.04125 77 6PY 0.02479 78 6PZ 0.00839 79 7D 0 1.64424 80 7D+1 1.64491 81 7D-1 1.64562 82 7D+2 1.65532 83 7D-2 1.62825 84 8D 0 0.31782 85 8D+1 0.31711 86 8D-1 0.31563 87 8D+2 0.31691 88 8D-2 0.31700 89 5 Cu 1S 2.00347 90 2S 0.64723 91 3S -0.10162 92 4PX 1.99496 93 4PY 1.99526 94 4PZ 1.99399 95 5PX 0.21808 96 5PY 0.19006 97 5PZ 0.09138 98 6PX 0.02109 99 6PY 0.02242 100 6PZ 0.03070 101 7D 0 1.65682 102 7D+1 1.65318 103 7D-1 1.64577 104 7D+2 1.63356 105 7D-2 1.62930 106 8D 0 0.31684 107 8D+1 0.31501 108 8D-1 0.31297 109 8D+2 0.32018 110 8D-2 0.31948 111 6 Cu 1S 2.00387 112 2S 0.62512 113 3S -0.03337 114 4PX 1.99500 115 4PY 1.99425 116 4PZ 1.99511 117 5PX 0.17826 118 5PY 0.12365 119 5PZ 0.16850 120 6PX 0.02161 121 6PY -0.01631 122 6PZ 0.02287 123 7D 0 1.64474 124 7D+1 1.64668 125 7D-1 1.64713 126 7D+2 1.65247 127 7D-2 1.64000 128 8D 0 0.32119 129 8D+1 0.32120 130 8D-1 0.31773 131 8D+2 0.32052 132 8D-2 0.32060 133 7 Cu 1S 2.00492 134 2S 0.69477 135 3S 0.31860 136 4PX 1.99448 137 4PY 1.99452 138 4PZ 1.99471 139 5PX 0.07123 140 5PY 0.06088 141 5PZ 0.07603 142 6PX -0.00569 143 6PY 0.00818 144 6PZ -0.01478 145 7D 0 1.65577 146 7D+1 1.64424 147 7D-1 1.64533 148 7D+2 1.65315 149 7D-2 1.64609 150 8D 0 0.32376 151 8D+1 0.32449 152 8D-1 0.32407 153 8D+2 0.32319 154 8D-2 0.32488 155 8 Cu 1S 2.00508 156 2S 0.71341 157 3S 0.30049 158 4PX 1.99461 159 4PY 1.99449 160 4PZ 1.99480 161 5PX 0.06215 162 5PY 0.06675 163 5PZ 0.06333 164 6PX -0.00294 165 6PY 0.03898 166 6PZ -0.01000 167 7D 0 1.65851 168 7D+1 1.64526 169 7D-1 1.64263 170 7D+2 1.64919 171 7D-2 1.64585 172 8D 0 0.32292 173 8D+1 0.32479 174 8D-1 0.32371 175 8D+2 0.32412 176 8D-2 0.32479 177 9 C 1S 1.99855 178 2S 0.88747 179 3S 0.68082 180 4PX 0.59459 181 4PY 0.91289 182 4PZ 0.56924 183 5PX 0.08646 184 5PY 0.04331 185 5PZ 0.09505 186 10 O 1S 1.99922 187 2S 0.99108 188 3S 0.83675 189 4PX 1.10209 190 4PY 1.17115 191 4PZ 1.09922 192 5PX 0.35081 193 5PY 0.18088 194 5PZ 0.36744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.299702 -0.047438 -0.047176 -0.234308 -0.232865 -0.015157 2 Cu -0.047438 19.062273 0.028076 0.003306 -0.086685 -0.025519 3 Cu -0.047176 0.028076 19.062253 -0.087441 0.003982 -0.024847 4 Cu -0.234308 0.003306 -0.087441 19.277625 0.097502 -0.058313 5 Cu -0.232865 -0.086685 0.003982 0.097502 19.274614 -0.059079 6 Cu -0.015157 -0.025519 -0.024847 -0.058313 -0.059079 19.118392 7 Cu 0.018572 0.070948 0.070514 -0.071677 -0.070881 0.033434 8 Cu 0.072916 0.066635 0.066581 -0.026654 -0.025638 -0.059843 9 C 0.158408 0.010211 0.010185 0.011227 0.011036 0.002217 10 O 0.042006 -0.010904 -0.010840 -0.001830 -0.001860 -0.000446 7 8 9 10 1 Cu 0.018572 0.072916 0.158408 0.042006 2 Cu 0.070948 0.066635 0.010211 -0.010904 3 Cu 0.070514 0.066581 0.010185 -0.010840 4 Cu -0.071677 -0.026654 0.011227 -0.001830 5 Cu -0.070881 -0.025638 0.011036 -0.001860 6 Cu 0.033434 -0.059843 0.002217 -0.000446 7 Cu 18.996806 0.018069 0.000996 -0.003970 8 Cu 0.018069 18.973138 -0.002275 -0.000020 9 C 0.000996 -0.002275 5.105696 0.560684 10 O -0.003970 -0.000020 0.560684 7.525820 Mulliken atomic charges: 1 1 Cu -0.014660 2 Cu -0.070904 3 Cu -0.071287 4 Cu 0.090563 5 Cu 0.089874 6 Cu 0.089161 7 Cu -0.062812 8 Cu -0.082909 9 C 0.131615 10 O -0.098640 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.014660 2 Cu -0.070904 3 Cu -0.071287 4 Cu 0.090563 5 Cu 0.089874 6 Cu 0.089161 7 Cu -0.062812 8 Cu -0.082909 9 C 0.131615 10 O -0.098640 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3942.2124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1900 Y= -0.1239 Z= 0.1275 Tot= 0.2602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.5918 YY= -117.7891 ZZ= -115.8812 XY= 1.7883 XZ= -6.2059 YZ= -1.2513 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1623 YY= -3.0351 ZZ= -1.1272 XY= 1.7883 XZ= -6.2059 YZ= -1.2513 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.5422 YYY= 306.6107 ZZZ= -101.4038 XYY= -6.0911 XXY= 90.4168 XXZ= -23.3310 XZZ= 6.2179 YZZ= 90.3802 YYZ= -22.5537 XYZ= 2.6682 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1191.8863 YYYY= -2876.7615 ZZZZ= -1000.1632 XXXY= 154.3924 XXXZ= 133.6432 YYYX= 238.1763 YYYZ= -57.8409 ZZZX= 128.3014 ZZZY= -9.6356 XXYY= -638.3205 XXZZ= -362.9443 YYZZ= -601.3354 XXYZ= -15.3206 YYXZ= 33.5278 ZZXY= 54.6311 N-N= 2.125039568333D+03 E-N=-8.359815119705D+03 KE= 1.132118424766D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.27400 29.12430 2 O -10.35444 15.96891 3 O -4.34467 2.68657 4 O -4.29882 2.68507 5 O -4.29856 2.68816 6 O -4.29846 2.68788 7 O -4.28988 2.68763 8 O -4.28968 2.68719 9 O -4.28962 2.68751 10 O -4.28166 2.68765 11 O -2.85557 5.08086 12 O -2.84949 5.08511 13 O -2.84759 5.08913 14 O -2.80756 5.07449 15 O -2.80706 5.08144 16 O -2.80700 5.08062 17 O -2.80588 5.08193 18 O -2.80563 5.08315 19 O -2.80552 5.08406 20 O -2.80495 5.09073 21 O -2.80448 5.08279 22 O -2.80376 5.09476 23 O -2.79896 5.08777 24 O -2.79793 5.08348 25 O -2.79773 5.08884 26 O -2.79711 5.08777 27 O -2.79702 5.09019 28 O -2.79640 5.08885 29 O -2.79625 5.09020 30 O -2.79573 5.08557 31 O -2.79537 5.09334 32 O -2.79102 5.08687 33 O -2.78796 5.08929 34 O -2.78781 5.09001 35 O -1.19062 2.85890 36 O -0.58923 2.51861 37 O -0.48601 2.02997 38 O -0.48560 2.03117 39 O -0.47712 2.38864 40 O -0.36044 1.78253 41 O -0.33941 7.66213 42 O -0.33221 8.27733 43 O -0.32831 8.12816 44 O -0.32577 8.85202 45 O -0.32315 7.60897 46 O -0.31793 7.58815 47 O -0.31106 7.96071 48 O -0.31012 7.87801 49 O -0.30680 8.03829 50 O -0.30427 8.12384 51 O -0.30050 8.55233 52 O -0.29718 8.61155 53 O -0.29376 8.68995 54 O -0.29367 8.91903 55 O -0.29088 8.88407 56 O -0.28418 8.77294 57 O -0.28272 9.06041 58 O -0.28137 8.92605 59 O -0.27415 8.57719 60 O -0.27401 9.17167 61 O -0.27185 8.95174 62 O -0.26931 9.12257 63 O -0.26889 8.98569 64 O -0.26756 9.23433 65 O -0.26658 9.28683 66 O -0.26419 9.34979 67 O -0.26402 9.33834 68 O -0.26334 8.70734 69 O -0.26219 9.42102 70 O -0.26062 9.32187 71 O -0.25942 9.47347 72 O -0.25815 9.33069 73 O -0.25593 9.64289 74 O -0.25505 9.36498 75 O -0.25450 9.63628 76 O -0.25326 9.54968 77 O -0.25084 9.66215 78 O -0.25000 9.73646 79 O -0.24678 9.67597 80 O -0.24628 9.64091 81 O -0.21518 3.16914 82 O -0.19403 2.82995 83 O -0.18290 2.07241 84 V -0.09827 1.75370 85 V -0.08687 1.94949 86 V -0.08452 0.96662 87 V -0.06897 0.87924 88 V -0.06161 1.46710 89 V -0.04555 1.02692 90 V -0.04066 0.76695 91 V -0.02929 1.01895 92 V -0.01249 0.60058 93 V -0.00697 0.53149 94 V 0.00417 0.50094 95 V 0.01902 0.49604 96 V 0.02190 0.41638 97 V 0.02929 0.49246 98 V 0.02950 0.51477 99 V 0.03357 0.36343 100 V 0.03368 0.37983 101 V 0.03854 0.42796 102 V 0.04278 0.34973 103 V 0.04289 0.39726 104 V 0.04986 0.37106 105 V 0.05523 0.37153 106 V 0.05610 0.39068 107 V 0.05964 0.43183 108 V 0.06383 0.50005 109 V 0.07042 0.45590 110 V 0.07611 0.30934 111 V 0.07942 0.22794 112 V 0.08274 0.25357 113 V 0.08426 0.30448 114 V 0.08435 0.36222 115 V 0.08888 0.37297 116 V 0.09138 0.34330 117 V 0.09330 0.34315 118 V 0.09767 0.26613 119 V 0.09806 0.31191 120 V 0.10984 0.72841 121 V 0.11164 0.69584 122 V 0.12803 0.82809 123 V 0.12989 0.96453 124 V 0.18244 0.85783 125 V 0.19593 0.95777 126 V 0.20556 1.20174 127 V 0.21586 1.22639 128 V 0.23059 1.31507 129 V 0.24151 1.16569 130 V 0.25395 1.31700 131 V 0.25643 1.22758 132 V 0.26479 1.59691 133 V 0.26643 1.45076 134 V 0.27129 1.55620 135 V 0.28328 0.96026 136 V 0.29175 1.64579 137 V 0.31593 1.32924 138 V 0.31719 1.51993 139 V 0.39598 1.42350 140 V 0.40133 1.35895 141 V 0.53498 2.90298 142 V 0.59492 4.16318 143 V 0.64104 3.93261 144 V 0.65315 3.89424 145 V 0.66574 3.46561 146 V 0.68515 4.55867 147 V 0.69009 4.43265 148 V 0.69414 4.06788 149 V 0.72279 4.07119 150 V 0.73871 4.20836 151 V 0.74065 3.38197 152 V 0.77384 3.65003 153 V 0.77629 4.02203 154 V 0.79434 3.81938 155 V 0.81202 4.29602 156 V 0.82770 4.46619 157 V 0.83259 4.48857 158 V 0.83532 3.34799 159 V 0.86018 4.40967 160 V 0.88713 4.46483 161 V 0.89603 4.45880 162 V 0.89637 4.28219 163 V 0.93332 4.25487 164 V 0.94662 4.17602 165 V 0.96565 4.35420 166 V 0.98856 4.47991 167 V 0.99236 4.46163 168 V 1.01746 4.30221 169 V 1.03499 4.31597 170 V 1.05460 4.33068 171 V 1.12734 4.44276 172 V 1.13766 4.46240 173 V 1.14075 4.29612 174 V 1.14408 4.30101 175 V 1.17476 4.31434 176 V 1.18048 4.39346 177 V 1.27328 4.67767 178 V 1.27391 4.52806 179 V 1.28137 4.56645 180 V 1.28849 4.63953 181 V 1.32802 4.67138 182 V 1.33977 4.71966 183 V 1.35780 4.73541 184 V 1.35862 4.70234 185 V 1.40552 4.87284 186 V 1.65347 4.01631 187 V 1.74012 2.09027 188 V 1.90817 1.43997 189 V 2.04863 2.13511 190 V 2.05683 1.79314 191 V 2.38276 1.93307 192 V 3.04088 1.47582 193 V 3.92431 1.36025 194 V 10.25134 2.98688 Total kinetic energy from orbitals= 1.132118424766D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 11 13:48:30 2008, MaxMem= 1258291200 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Fri Apr 11 13:48:38 2008, MaxMem= 1258291200 cpu: 22.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Apr 11 13:48:38 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Fri Apr 11 13:49:06 2008, MaxMem= 1258291200 cpu: 106.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.47684306D-02-4.87325143D-02 5.01614152D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000040489 -0.000175834 -0.000051171 2 29 -0.000019857 0.000018670 -0.000031931 3 29 0.000021742 0.000010213 -0.000011668 4 29 -0.000014139 -0.000004252 -0.000019873 5 29 -0.000020823 0.000041432 -0.000030621 6 29 0.000044799 -0.000045395 -0.000050800 7 29 -0.000037040 -0.000025969 0.000039240 8 29 -0.000022605 0.000032242 0.000072266 9 6 0.000028725 0.000191549 0.000145836 10 8 -0.000021292 -0.000042653 -0.000061278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191549 RMS 0.000064076 Leave Link 716 at Fri Apr 11 13:49:06 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150791 RMS 0.000022492 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.03428 0.03660 0.04091 0.05688 0.06760 Eigenvalues --- 0.07870 0.08146 0.08655 0.08759 0.08993 Eigenvalues --- 0.09413 0.09706 0.09776 0.10457 0.10710 Eigenvalues --- 0.11468 0.12464 0.13189 0.16477 0.17605 Eigenvalues --- 0.17704 0.19780 0.25000 1.217861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.56058433D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016001 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78207 -0.00001 0.00000 -0.00009 -0.00009 4.78198 R2 4.78369 0.00002 0.00000 0.00023 0.00023 4.78392 R3 4.87803 0.00001 0.00000 0.00019 0.00019 4.87821 R4 4.88484 -0.00001 0.00000 0.00001 0.00001 4.88485 R5 6.65170 0.00000 0.00000 0.00006 0.00006 6.65175 R6 4.69874 0.00004 0.00000 0.00040 0.00040 4.69914 R7 8.31074 0.00002 0.00000 0.00036 0.00036 8.31110 R8 3.61206 -0.00015 0.00000 -0.00085 -0.00085 3.61121 R9 5.20990 -0.00001 0.00000 -0.00020 -0.00020 5.20970 R10 4.73067 -0.00002 0.00000 -0.00025 -0.00025 4.73042 R11 4.62218 0.00002 0.00000 0.00021 0.00021 4.62239 R12 4.73275 -0.00001 0.00000 -0.00010 -0.00010 4.73265 R13 4.64782 0.00002 0.00000 0.00025 0.00025 4.64807 R14 4.79770 0.00003 0.00000 0.00037 0.00037 4.79807 R15 4.73735 -0.00001 0.00000 -0.00013 -0.00013 4.73722 R16 4.80353 -0.00004 0.00000 -0.00029 -0.00029 4.80323 R17 4.55101 0.00005 0.00000 0.00048 0.00048 4.55150 R18 6.75193 0.00002 0.00000 0.00047 0.00047 6.75240 R19 2.21000 0.00004 0.00000 0.00004 0.00004 2.21003 A1 1.58099 0.00000 0.00000 -0.00004 -0.00004 1.58095 A2 0.99718 0.00001 0.00000 0.00005 0.00005 0.99723 A3 2.00997 0.00001 0.00000 0.00010 0.00010 2.01006 A4 1.22535 0.00000 0.00000 -0.00003 -0.00003 1.22532 A5 1.99255 -0.00001 0.00000 -0.00002 -0.00002 1.99253 A6 1.58148 0.00000 0.00000 -0.00007 -0.00007 1.58141 A7 2.01032 0.00000 0.00000 -0.00001 -0.00001 2.01031 A8 1.22459 0.00001 0.00000 0.00002 0.00002 1.22461 A9 1.99215 -0.00001 0.00000 -0.00005 -0.00005 1.99210 A10 1.06492 -0.00001 0.00000 -0.00010 -0.00010 1.06482 A11 0.79157 0.00000 0.00000 0.00002 0.00002 0.79160 A12 2.59447 0.00000 0.00000 0.00000 0.00000 2.59447 A13 1.01279 0.00000 0.00000 0.00004 0.00004 1.01284 A14 2.59436 0.00001 0.00000 0.00013 0.00013 2.59449 A15 1.52597 0.00001 0.00000 0.00008 0.00008 1.52605 A16 2.65720 -0.00001 0.00000 -0.00010 -0.00010 2.65710 A17 2.10002 0.00000 0.00000 0.00002 0.00002 2.10004 A18 3.04799 0.00001 0.00000 0.00005 0.00005 3.04805 A19 1.54237 0.00000 0.00000 -0.00001 -0.00001 1.54236 A20 1.06164 0.00000 0.00000 0.00003 0.00003 1.06167 A21 2.08476 0.00001 0.00000 0.00005 0.00005 2.08481 A22 2.05355 0.00000 0.00000 -0.00002 -0.00002 2.05353 A23 1.02034 0.00001 0.00000 0.00009 0.00009 1.02043 A24 2.10519 0.00000 0.00000 -0.00003 -0.00003 2.10517 A25 1.62441 0.00000 0.00000 0.00003 0.00003 1.62444 A26 2.10304 0.00000 0.00000 0.00005 0.00005 2.10310 A27 1.08482 -0.00001 0.00000 -0.00009 -0.00009 1.08473 A28 1.06147 -0.00001 0.00000 -0.00006 -0.00006 1.06140 A29 0.75974 0.00000 0.00000 0.00001 0.00001 0.75974 A30 1.52557 0.00000 0.00000 -0.00002 -0.00002 1.52555 A31 3.12056 0.00003 0.00000 0.00011 0.00011 3.12067 A32 2.70763 0.00000 0.00000 0.00001 0.00001 2.70765 A33 1.66017 0.00000 0.00000 -0.00006 -0.00006 1.66011 A34 2.15237 -0.00001 0.00000 -0.00004 -0.00004 2.15233 A35 2.35476 0.00001 0.00000 0.00009 0.00009 2.35485 D1 2.34128 0.00001 0.00000 0.00008 0.00008 2.34136 D2 -2.66265 0.00000 0.00000 -0.00003 -0.00003 -2.66267 D3 -1.51079 -0.00001 0.00000 -0.00011 -0.00011 -1.51090 D4 1.18936 0.00001 0.00000 0.00004 0.00004 1.18940 D5 2.98083 0.00001 0.00000 0.00003 0.00003 2.98086 D6 -0.16066 -0.00001 0.00000 -0.00010 -0.00010 -0.16076 D7 -0.17141 0.00001 0.00000 0.00019 0.00019 -0.17122 D8 -0.93201 0.00000 0.00000 -0.00007 -0.00007 -0.93208 D9 0.96879 0.00000 0.00000 -0.00003 -0.00003 0.96876 D10 -1.84016 0.00000 0.00000 -0.00006 -0.00006 -1.84022 D11 0.06065 0.00000 0.00000 -0.00002 -0.00002 0.06063 D12 0.97032 -0.00001 0.00000 -0.00011 -0.00011 0.97021 D13 -0.06573 0.00000 0.00000 0.00002 0.00002 -0.06570 D14 -1.28979 0.00000 0.00000 0.00003 0.00003 -1.28977 D15 -0.06308 0.00000 0.00000 0.00003 0.00003 -0.06305 D16 -1.32389 0.00000 0.00000 -0.00003 -0.00003 -1.32392 D17 -0.69141 -0.00001 0.00000 -0.00008 -0.00008 -0.69150 D18 0.06332 0.00000 0.00000 -0.00002 -0.00002 0.06331 D19 0.69580 -0.00001 0.00000 -0.00007 -0.00007 0.69573 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.280290D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5306 -DE/DX = 0.0 ! ! R2 R(1,3) 2.5314 -DE/DX = 0.0 ! ! R3 R(1,4) 2.5813 -DE/DX = 0.0 ! ! R4 R(1,5) 2.5849 -DE/DX = 0.0 ! ! R5 R(1,6) 3.5199 -DE/DX = 0.0 ! ! R6 R(1,7) 2.4865 -DE/DX = 0.0 ! ! R7 R(1,8) 4.3979 -DE/DX = 0.0 ! ! R8 R(1,9) 1.9114 -DE/DX = -0.0002 ! ! R9 R(2,3) 2.757 -DE/DX = 0.0 ! ! R10 R(2,6) 2.5034 -DE/DX = 0.0 ! ! R11 R(3,4) 2.446 -DE/DX = 0.0 ! ! R12 R(3,6) 2.5045 -DE/DX = 0.0 ! ! R13 R(4,7) 2.4595 -DE/DX = 0.0 ! ! R14 R(4,8) 2.5388 -DE/DX = 0.0 ! ! R15 R(5,6) 2.5069 -DE/DX = 0.0 ! ! R16 R(5,8) 2.5419 -DE/DX = 0.0 ! ! R17 R(6,8) 2.4083 -DE/DX = 0.0001 ! ! R18 R(7,8) 3.573 -DE/DX = 0.0 ! ! R19 R(9,10) 1.1695 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.584 -DE/DX = 0.0 ! ! A2 A(2,1,5) 57.1341 -DE/DX = 0.0 ! ! A3 A(2,1,7) 115.1626 -DE/DX = 0.0 ! ! A4 A(2,1,8) 70.2075 -DE/DX = 0.0 ! ! A5 A(2,1,9) 114.165 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.612 -DE/DX = 0.0 ! ! A7 A(3,1,7) 115.1826 -DE/DX = 0.0 ! ! A8 A(3,1,8) 70.164 -DE/DX = 0.0 ! ! A9 A(3,1,9) 114.1419 -DE/DX = 0.0 ! ! A10 A(4,1,5) 61.0155 -DE/DX = 0.0 ! ! A11 A(4,1,6) 45.3538 -DE/DX = 0.0 ! ! A12 A(4,1,9) 148.6524 -DE/DX = 0.0 ! ! A13 A(5,1,7) 58.0289 -DE/DX = 0.0 ! ! A14 A(5,1,9) 148.646 -DE/DX = 0.0 ! ! A15 A(6,1,7) 87.4314 -DE/DX = 0.0 ! ! A16 A(6,1,9) 152.2462 -DE/DX = 0.0 ! ! A17 A(7,1,9) 120.3224 -DE/DX = 0.0 ! ! A18 A(8,1,9) 174.6371 -DE/DX = 0.0 ! ! A19 A(2,3,4) 88.3714 -DE/DX = 0.0 ! ! A20 A(4,3,6) 60.8272 -DE/DX = 0.0 ! ! A21 A(3,4,7) 119.4478 -DE/DX = 0.0 ! ! A22 A(3,4,8) 117.6597 -DE/DX = 0.0 ! ! A23 A(2,6,5) 58.461 -DE/DX = 0.0 ! ! A24 A(2,6,8) 120.6187 -DE/DX = 0.0 ! ! A25 A(3,6,5) 93.072 -DE/DX = 0.0 ! ! A26 A(3,6,8) 120.4955 -DE/DX = 0.0 ! ! A27 A(4,8,5) 62.1557 -DE/DX = 0.0 ! ! A28 A(4,8,6) 60.8177 -DE/DX = 0.0 ! ! A29 A(5,8,7) 43.5298 -DE/DX = 0.0 ! ! A30 A(6,8,7) 87.4088 -DE/DX = 0.0 ! ! A31 A(1,9,10) 178.7949 -DE/DX = 0.0 ! ! A32 L(2,6,8,4,-1) 155.1358 -DE/DX = 0.0 ! ! A33 L(6,8,7,3,-1) 95.1208 -DE/DX = 0.0 ! ! A34 L(2,6,8,4,-2) 123.3216 -DE/DX = 0.0 ! ! A35 L(6,8,7,3,-2) 134.9177 -DE/DX = 0.0 ! ! D1 D(2,1,9,10) 134.1456 -DE/DX = 0.0 ! ! D2 D(3,1,9,10) -152.5584 -DE/DX = 0.0 ! ! D3 D(4,1,9,10) -86.5619 -DE/DX = 0.0 ! ! D4 D(5,1,9,10) 68.1455 -DE/DX = 0.0 ! ! D5 D(6,1,9,10) 170.789 -DE/DX = 0.0 ! ! D6 D(7,1,9,10) -9.2054 -DE/DX = 0.0 ! ! D7 D(8,1,9,10) -9.8213 -DE/DX = 0.0 ! ! D8 D(2,3,4,7) -53.4005 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) 55.5077 -DE/DX = 0.0 ! ! D10 D(6,3,4,7) -105.4334 -DE/DX = 0.0 ! ! D11 D(6,3,4,8) 3.4749 -DE/DX = 0.0 ! ! D12 D(4,3,6,5) 55.5954 -DE/DX = 0.0 ! ! D13 D(4,3,6,8) -3.7659 -DE/DX = 0.0 ! ! D14 D(3,4,8,5) -73.8997 -DE/DX = 0.0 ! ! D15 D(3,4,8,6) -3.6141 -DE/DX = 0.0 ! ! D16 D(2,6,8,4) -75.8534 -DE/DX = 0.0 ! ! D17 D(2,6,8,7) -39.6151 -DE/DX = 0.0 ! ! D18 D(3,6,8,4) 3.6283 -DE/DX = 0.0 ! ! D19 D(3,6,8,7) 39.8665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 0 0.000 Angstoms. Leave Link 103 at Fri Apr 11 13:49:07 2008, MaxMem= 1258291200 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.214454 -2.275494 0.125532 2 29 0 2.040409 -0.570210 0.527567 3 29 0 0.539607 -0.645604 -1.783870 4 29 0 -1.465860 -0.389732 -0.407163 5 29 0 -0.038663 -0.315674 1.791961 6 29 0 0.427398 1.228913 -0.126782 7 29 0 -1.856483 -1.941609 1.460544 8 29 0 -1.574930 1.607268 1.156731 9 6 0 0.856672 -4.039449 -0.234401 10 8 0 1.233007 -5.127684 -0.438847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.530561 0.000000 3 Cu 2.531419 2.756960 0.000000 4 Cu 2.581340 3.633210 2.445954 0.000000 5 Cu 2.584946 2.446635 3.637281 2.622694 0.000000 6 Cu 3.519926 2.503362 2.504465 2.506602 2.506898 7 Cu 2.486466 4.235203 4.236401 2.459520 2.461294 8 Cu 4.397852 4.267075 4.265422 2.538832 2.541916 9 C 1.911422 3.743988 3.744272 4.329484 4.332928 10 O 3.080741 4.728258 4.730638 5.452804 5.454272 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.217574 0.000000 8 Cu 2.408293 3.572968 0.000000 9 C 5.286918 3.825569 6.303439 0.000000 10 O 6.415039 4.827391 7.469267 1.169479 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): 0.3798401 0.2748780 0.2238289 Leave Link 202 at Fri Apr 11 13:49:07 2008, MaxMem= 1258291200 cpu: 0.2 (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 -- -19.27400 -10.35444 -4.34467 -4.29882 -4.29856 Alpha occ. eigenvalues -- -4.29846 -4.28988 -4.28968 -4.28962 -4.28166 Alpha occ. eigenvalues -- -2.85557 -2.84949 -2.84759 -2.80756 -2.80706 Alpha occ. eigenvalues -- -2.80700 -2.80588 -2.80563 -2.80552 -2.80495 Alpha occ. eigenvalues -- -2.80448 -2.80376 -2.79896 -2.79793 -2.79773 Alpha occ. eigenvalues -- -2.79711 -2.79702 -2.79640 -2.79625 -2.79573 Alpha occ. eigenvalues -- -2.79537 -2.79102 -2.78796 -2.78781 -1.19062 Alpha occ. eigenvalues -- -0.58923 -0.48601 -0.48560 -0.47712 -0.36044 Alpha occ. eigenvalues -- -0.33941 -0.33221 -0.32831 -0.32577 -0.32315 Alpha occ. eigenvalues -- -0.31793 -0.31106 -0.31012 -0.30680 -0.30427 Alpha occ. eigenvalues -- -0.30050 -0.29718 -0.29376 -0.29367 -0.29088 Alpha occ. eigenvalues -- -0.28418 -0.28272 -0.28137 -0.27415 -0.27401 Alpha occ. eigenvalues -- -0.27185 -0.26931 -0.26889 -0.26756 -0.26658 Alpha occ. eigenvalues -- -0.26419 -0.26402 -0.26334 -0.26219 -0.26062 Alpha occ. eigenvalues -- -0.25942 -0.25815 -0.25593 -0.25505 -0.25450 Alpha occ. eigenvalues -- -0.25326 -0.25084 -0.25000 -0.24678 -0.24628 Alpha occ. eigenvalues -- -0.21518 -0.19403 -0.18290 Alpha virt. eigenvalues -- -0.09827 -0.08687 -0.08452 -0.06897 -0.06161 Alpha virt. eigenvalues -- -0.04555 -0.04066 -0.02929 -0.01249 -0.00697 Alpha virt. eigenvalues -- 0.00417 0.01902 0.02190 0.02929 0.02950 Alpha virt. eigenvalues -- 0.03357 0.03368 0.03854 0.04278 0.04289 Alpha virt. eigenvalues -- 0.04986 0.05523 0.05610 0.05964 0.06383 Alpha virt. eigenvalues -- 0.07042 0.07611 0.07942 0.08274 0.08426 Alpha virt. eigenvalues -- 0.08435 0.08888 0.09138 0.09330 0.09767 Alpha virt. eigenvalues -- 0.09806 0.10984 0.11164 0.12803 0.12989 Alpha virt. eigenvalues -- 0.18244 0.19593 0.20556 0.21586 0.23059 Alpha virt. eigenvalues -- 0.24151 0.25395 0.25643 0.26479 0.26643 Alpha virt. eigenvalues -- 0.27129 0.28328 0.29175 0.31593 0.31719 Alpha virt. eigenvalues -- 0.39598 0.40133 0.53498 0.59492 0.64104 Alpha virt. eigenvalues -- 0.65315 0.66574 0.68515 0.69009 0.69414 Alpha virt. eigenvalues -- 0.72279 0.73871 0.74065 0.77384 0.77629 Alpha virt. eigenvalues -- 0.79434 0.81202 0.82770 0.83259 0.83532 Alpha virt. eigenvalues -- 0.86018 0.88713 0.89603 0.89637 0.93332 Alpha virt. eigenvalues -- 0.94662 0.96565 0.98856 0.99236 1.01746 Alpha virt. eigenvalues -- 1.03499 1.05460 1.12734 1.13766 1.14075 Alpha virt. eigenvalues -- 1.14408 1.17476 1.18048 1.27328 1.27391 Alpha virt. eigenvalues -- 1.28137 1.28849 1.32802 1.33977 1.35780 Alpha virt. eigenvalues -- 1.35862 1.40552 1.65347 1.74012 1.90817 Alpha virt. eigenvalues -- 2.04863 2.05683 2.38276 3.04088 3.92431 Alpha virt. eigenvalues -- 10.25134 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.27400 -10.35444 -4.34467 -4.29882 -4.29856 1 1 Cu 1S 0.00035 0.00186 0.99865 -0.00089 -0.00259 2 2S 0.00044 0.00283 0.00320 -0.00041 -0.00167 3 3S 0.00074 0.00123 0.01266 -0.00664 0.00151 4 4PX 0.00001 0.00001 0.00110 0.00002 0.00005 5 4PY -0.00003 -0.00010 -0.00181 0.00005 -0.00014 6 4PZ -0.00001 0.00000 -0.00064 -0.00001 0.00001 7 5PX -0.00014 0.00354 -0.00382 0.00095 0.00112 8 5PY 0.00020 -0.00728 0.01294 -0.00444 0.00247 9 5PZ 0.00008 -0.00206 0.00207 -0.00027 0.00071 10 6PX -0.00131 -0.00057 0.00384 0.00041 0.00088 11 6PY 0.00124 0.00143 -0.00092 -0.00018 -0.00024 12 6PZ 0.00080 0.00032 -0.00247 -0.00015 0.00028 13 7D 0 -0.00002 0.00002 -0.00080 -0.00002 0.00002 14 7D+1 0.00000 0.00002 -0.00043 0.00001 -0.00001 15 7D-1 0.00001 0.00000 0.00039 -0.00001 0.00002 16 7D+2 -0.00002 0.00002 -0.00095 -0.00004 0.00001 17 7D-2 -0.00002 0.00000 -0.00074 0.00002 0.00000 18 8D 0 0.00011 -0.00037 0.00033 0.00010 0.00003 19 8D+1 0.00003 -0.00013 0.00003 -0.00006 0.00003 20 8D-1 -0.00007 0.00017 -0.00024 0.00004 -0.00007 21 8D+2 0.00015 -0.00050 0.00051 0.00024 0.00005 22 8D-2 0.00012 -0.00033 0.00043 -0.00003 0.00027 23 2 Cu 1S -0.00006 0.00011 0.00068 0.01039 -0.00249 24 2S -0.00009 0.00010 -0.00065 -0.00058 0.00005 25 3S -0.00002 -0.00058 -0.00162 -0.00132 -0.00363 26 4PX 0.00000 -0.00001 0.00010 0.00014 -0.00011 27 4PY 0.00001 -0.00002 0.00006 -0.00007 0.00004 28 4PZ 0.00000 0.00000 0.00002 0.00001 -0.00003 29 5PX 0.00002 -0.00030 0.00078 0.00027 0.00185 30 5PY -0.00005 0.00071 0.00144 -0.00133 0.00059 31 5PZ 0.00001 -0.00010 0.00020 -0.00016 0.00008 32 6PX 0.00011 0.00028 -0.00013 0.00072 -0.00001 33 6PY -0.00075 -0.00082 0.00251 -0.00024 -0.00005 34 6PZ 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-0.00032 0.00181 0.00012 0.00044 23 2 Cu 1S -0.00254 0.00114 0.00054 0.00084 -0.00088 24 2S -0.00084 0.00096 0.00063 0.00060 -0.00020 25 3S -0.00268 0.00404 0.00098 0.00058 -0.00620 26 4PX -0.07919 0.01300 0.01241 0.03191 -0.02713 27 4PY 0.03139 -0.02960 -0.01009 0.01111 0.02923 28 4PZ 0.01868 0.02577 0.00455 -0.01626 -0.00717 29 5PX -0.00318 -0.00006 -0.00145 0.00026 -0.00058 30 5PY -0.00156 0.00342 0.00097 -0.00023 -0.00078 31 5PZ -0.00119 -0.00123 0.00003 0.00099 -0.00105 32 6PX 0.00574 -0.00203 0.00025 0.00002 0.00416 33 6PY 0.00501 -0.00070 0.00331 0.00669 0.00412 34 6PZ 0.00339 0.00421 0.00047 -0.00179 -0.00066 35 7D 0 0.00030 -0.00012 -0.00001 -0.00008 0.00013 36 7D+1 0.00030 0.00027 0.00003 -0.00022 -0.00013 37 7D-1 0.00001 -0.00007 -0.00001 0.00007 0.00010 38 7D+2 -0.00047 -0.00003 -0.00002 0.00020 -0.00006 39 7D-2 0.00033 -0.00023 -0.00005 0.00007 0.00031 40 8D 0 -0.00127 0.00049 -0.00013 0.00027 -0.00039 41 8D+1 -0.00166 -0.00122 -0.00010 0.00112 0.00089 42 8D-1 -0.00011 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-0.00040 0.00019 0.00018 -0.00053 63 8D+1 -0.00018 -0.00076 0.00088 -0.00063 -0.00032 64 8D-1 0.00076 -0.00092 0.00001 -0.00024 -0.00167 65 8D+2 -0.00038 0.00124 -0.00042 0.00031 0.00071 66 8D-2 -0.00041 -0.00015 0.00047 -0.00025 -0.00010 67 4 Cu 1S 0.00111 0.00223 0.00070 0.00113 0.00055 68 2S 0.00074 0.00079 0.00240 0.00042 0.00003 69 3S -0.00635 0.00391 -0.02109 0.00284 -0.01728 70 4PX 0.00615 0.13118 -0.38094 0.03166 -0.05212 71 4PY -0.04693 -0.21050 0.83224 -0.17437 0.21060 72 4PZ -0.05654 -0.29400 -0.10828 -0.14504 -0.18590 73 5PX -0.00226 0.00497 -0.01300 0.00131 -0.00518 74 5PY -0.00176 -0.00200 0.02044 -0.00655 0.00582 75 5PZ -0.00187 -0.00799 -0.00343 -0.00231 -0.00863 76 6PX 0.00484 -0.00410 0.00230 -0.00162 -0.00529 77 6PY 0.00118 0.00788 -0.02150 0.01427 -0.00573 78 6PZ -0.00502 0.00859 -0.00347 0.00410 0.00745 79 7D 0 -0.00003 0.00015 -0.00045 0.00009 -0.00017 80 7D+1 0.00014 0.00041 0.00041 0.00020 0.00028 81 7D-1 0.00003 0.00000 -0.00011 0.00010 0.00001 82 7D+2 0.00008 0.00001 0.00022 0.00007 0.00008 83 7D-2 0.00018 0.00044 -0.00112 0.00039 -0.00006 84 8D 0 0.00057 0.00051 0.00025 0.00006 0.00066 85 8D+1 -0.00051 -0.00055 -0.00052 -0.00013 -0.00047 86 8D-1 -0.00023 -0.00033 0.00003 -0.00098 -0.00052 87 8D+2 -0.00067 -0.00004 -0.00024 -0.00013 -0.00053 88 8D-2 -0.00080 -0.00079 -0.00002 -0.00117 -0.00112 89 5 Cu 1S 0.00074 0.00217 0.00141 0.00001 -0.00058 90 2S -0.00083 0.00086 0.00131 0.00201 -0.00010 91 3S 0.01227 0.00337 -0.00338 -0.02094 0.01726 92 4PX 0.69930 0.31957 0.11838 -0.16539 -0.14066 93 4PY 0.20060 -0.12585 0.15391 0.85111 -0.26281 94 4PZ -0.35857 0.01232 0.15275 0.31210 -0.11885 95 5PX 0.01436 0.00910 0.00175 -0.00465 -0.00548 96 5PY 0.00382 0.00022 0.00183 0.02166 -0.00729 97 5PZ -0.01031 -0.00103 0.00384 0.01140 -0.00813 98 6PX -0.01599 -0.00940 -0.00279 0.00735 0.00867 99 6PY -0.01115 0.00466 0.00521 -0.02541 0.00665 100 6PZ 0.00384 0.00007 -0.00083 0.00066 -0.00200 101 7D 0 -0.00044 0.00025 0.00033 0.00033 -0.00028 102 7D+1 0.00085 0.00037 0.00014 -0.00020 -0.00004 103 7D-1 0.00004 -0.00028 0.00005 0.00119 -0.00011 104 7D+2 -0.00018 -0.00006 -0.00010 -0.00035 0.00020 105 7D-2 0.00015 0.00016 -0.00006 -0.00039 0.00006 106 8D 0 -0.00001 -0.00056 -0.00049 -0.00032 0.00098 107 8D+1 0.00029 -0.00006 -0.00010 -0.00009 -0.00028 108 8D-1 0.00022 0.00070 0.00132 -0.00074 -0.00124 109 8D+2 -0.00033 0.00052 0.00004 0.00019 -0.00029 110 8D-2 -0.00007 -0.00002 0.00037 -0.00020 -0.00007 111 6 Cu 1S -0.00227 0.00131 0.00002 -0.00001 0.00004 112 2S 0.00026 0.00416 0.00194 0.00103 -0.00004 113 3S 0.00202 -0.04122 -0.00290 0.00132 0.00021 114 4PX 0.47849 -0.01318 -0.00719 0.19722 0.48410 115 4PY -0.25130 0.85002 0.20057 0.08716 0.02009 116 4PZ -0.15935 -0.00106 -0.18592 0.20126 0.75622 117 5PX 0.00815 0.00130 -0.00096 0.00365 0.00997 118 5PY -0.00657 0.02651 0.00338 0.00061 0.00043 119 5PZ -0.00454 -0.00138 -0.00363 0.00492 0.01561 120 6PX -0.00642 0.01367 -0.00562 -0.00605 -0.01097 121 6PY 0.00538 -0.00917 0.00273 0.00213 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161 5PX -0.00252 0.00149 0.00211 -0.00109 -0.00105 162 5PY 0.00104 -0.00314 -0.00262 -0.00174 -0.00003 163 5PZ 0.00100 -0.00112 0.00106 -0.00291 -0.00158 164 6PX 0.00180 0.00665 -0.00617 0.00436 0.00205 165 6PY -0.00356 0.00578 0.00094 0.00075 0.00007 166 6PZ -0.00117 -0.00367 -0.00485 0.01064 0.00290 167 7D 0 -0.00011 -0.00006 0.00005 0.00022 -0.00002 168 7D+1 -0.00029 0.00011 0.00008 -0.00006 0.00001 169 7D-1 0.00016 0.00010 -0.00028 0.00017 -0.00002 170 7D+2 0.00021 -0.00021 0.00025 0.00004 0.00000 171 7D-2 -0.00029 -0.00013 0.00009 0.00030 -0.00002 172 8D 0 0.00065 0.00014 -0.00058 -0.00095 0.00030 173 8D+1 0.00178 -0.00068 -0.00032 0.00017 -0.00015 174 8D-1 -0.00091 -0.00025 0.00136 -0.00072 0.00018 175 8D+2 -0.00158 0.00090 -0.00147 -0.00057 -0.00012 176 8D-2 0.00159 0.00023 -0.00059 -0.00143 0.00015 177 9 C 1S -0.00001 -0.00004 0.00000 0.00001 0.00000 178 2S -0.00013 -0.00075 0.00028 0.00022 -0.00003 179 3S -0.00002 0.00429 0.00054 0.00014 0.00009 180 4PX -0.00012 0.00018 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0.00537 0.00273 5 4PY 0.00303 0.00021 -0.00146 0.00847 -0.00066 6 4PZ 0.00079 0.00160 -0.00616 -0.00304 0.00533 7 5PX -0.00803 0.00200 -0.00033 0.00331 0.00208 8 5PY 0.01347 0.00086 0.00120 0.00053 0.00004 9 5PZ 0.00447 0.00393 0.00018 -0.00165 0.00385 10 6PX 0.00093 0.00354 -0.00061 0.00395 0.00080 11 6PY 0.00347 0.00037 -0.00104 0.00229 -0.00017 12 6PZ -0.00105 0.00521 0.00041 -0.00239 0.00205 13 7D 0 -0.00004 0.00003 0.00000 -0.00003 -0.00016 14 7D+1 0.00004 -0.00002 0.00032 0.00006 0.00007 15 7D-1 -0.00001 0.00008 -0.00008 -0.00015 0.00019 16 7D+2 -0.00010 -0.00003 -0.00029 -0.00008 0.00009 17 7D-2 -0.00001 0.00005 0.00012 0.00026 0.00009 18 8D 0 0.00015 -0.00020 0.00000 0.00008 0.00093 19 8D+1 -0.00030 0.00011 -0.00205 -0.00036 -0.00040 20 8D-1 0.00008 -0.00040 0.00046 0.00079 -0.00093 21 8D+2 0.00048 0.00016 0.00186 0.00030 -0.00051 22 8D-2 -0.00004 -0.00025 -0.00068 -0.00141 -0.00045 23 2 Cu 1S -0.00046 0.00087 0.00056 -0.00012 -0.00167 24 2S -0.00009 0.00137 0.00100 0.00535 0.00283 25 3S -0.00259 0.00845 0.00767 -0.04030 -0.03801 26 4PX -0.00921 -0.00232 -0.00552 0.76213 0.62876 27 4PY 0.00643 0.00656 0.00319 -0.01876 -0.04186 28 4PZ 0.00133 0.00436 0.00494 0.08018 0.00118 29 5PX -0.00196 -0.00185 -0.00291 0.02394 0.02089 30 5PY -0.00112 0.00053 -0.00187 -0.00088 -0.00099 31 5PZ 0.00132 0.00093 0.00142 -0.00021 0.00561 32 6PX 0.00035 -0.00182 -0.00416 0.00181 0.00231 33 6PY -0.00158 0.00132 -0.00302 0.00077 -0.00013 34 6PZ 0.00245 0.00598 -0.00022 -0.00030 0.00332 35 7D 0 0.00008 0.00001 0.00005 -0.00103 -0.00083 36 7D+1 -0.00001 0.00008 0.00004 0.00002 -0.00012 37 7D-1 -0.00001 0.00001 0.00004 0.00001 0.00001 38 7D+2 -0.00008 0.00001 -0.00006 0.00183 0.00148 39 7D-2 0.00005 0.00009 -0.00005 -0.00005 -0.00010 40 8D 0 -0.00056 -0.00026 -0.00029 0.00002 0.00000 41 8D+1 0.00017 -0.00028 -0.00020 -0.00040 -0.00100 42 8D-1 0.00005 -0.00011 -0.00022 -0.00003 0.00001 43 8D+2 0.00030 0.00011 0.00029 -0.00009 -0.00013 44 8D-2 -0.00029 -0.00052 0.00036 -0.00014 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-0.00011 65 8D+2 -0.00032 0.00002 0.00003 0.00005 -0.00031 66 8D-2 -0.00019 0.00011 0.00033 -0.00002 0.00010 67 4 Cu 1S 0.00158 0.00085 -0.00131 0.00030 -0.00211 68 2S 0.00288 -0.00135 0.00006 -0.00070 -0.00092 69 3S -0.05379 0.05183 -0.02616 0.01982 -0.02162 70 4PX -0.39898 0.37272 -0.00421 0.03882 -0.05303 71 4PY -0.25240 0.13618 0.05518 -0.00878 0.01167 72 4PZ -0.49800 0.52239 -0.06868 -0.02454 0.02918 73 5PX -0.01721 0.01716 -0.00183 0.00572 -0.00189 74 5PY -0.00523 0.00318 0.00329 -0.00138 0.00057 75 5PZ -0.01544 0.02029 -0.00338 -0.00197 -0.00002 76 6PX -0.00582 0.00864 0.00050 0.00274 -0.00462 77 6PY 0.00248 -0.00652 0.00345 -0.00078 0.00021 78 6PZ 0.00102 -0.00530 -0.00655 -0.00146 -0.00150 79 7D 0 0.00010 0.00011 -0.00018 0.00007 0.00006 80 7D+1 0.00092 -0.00065 0.00013 -0.00018 0.00025 81 7D-1 -0.00020 0.00015 0.00034 0.00002 -0.00002 82 7D+2 0.00065 -0.00055 0.00013 0.00002 -0.00028 83 7D-2 0.00001 0.00005 -0.00011 0.00001 0.00005 84 8D 0 -0.00074 -0.00001 0.00114 -0.00036 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0.00018 105 7D-2 0.00020 0.00014 -0.00036 -0.00002 -0.00003 106 8D 0 -0.00035 0.00008 -0.00120 0.00057 -0.00052 107 8D+1 -0.00097 0.00012 0.00064 0.00122 0.00202 108 8D-1 -0.00097 -0.00038 0.00046 -0.00003 -0.00039 109 8D+2 -0.00020 -0.00015 0.00032 -0.00128 -0.00130 110 8D-2 -0.00011 0.00017 0.00235 0.00025 0.00034 111 6 Cu 1S 0.00346 0.00017 0.00100 0.00199 -0.00020 112 2S 0.00063 0.00007 0.00159 0.00056 -0.00006 113 3S 0.04624 0.00201 -0.00127 0.02042 -0.00205 114 4PX -0.14694 0.10489 -0.00025 0.02374 0.02235 115 4PY -0.31952 -0.00403 -0.00018 -0.06274 0.00715 116 4PZ 0.08056 0.17332 0.00017 -0.00798 0.03865 117 5PX -0.00873 0.00383 0.00040 0.00270 0.00270 118 5PY -0.01579 -0.00040 -0.00188 -0.00435 0.00059 119 5PZ 0.00546 0.00673 -0.00019 -0.00099 0.00465 120 6PX 0.00226 -0.00066 0.00372 0.00079 0.00120 121 6PY -0.00997 -0.00054 -0.00243 -0.00441 0.00048 122 6PZ -0.00080 -0.00124 -0.00230 -0.00008 0.00190 123 7D 0 0.00024 -0.00016 0.00003 -0.00006 -0.00017 124 7D+1 0.00024 0.00010 0.00001 0.00005 0.00010 125 7D-1 0.00029 -0.00002 0.00004 0.00013 -0.00021 126 7D+2 0.00016 0.00010 0.00005 -0.00007 0.00012 127 7D-2 -0.00044 -0.00002 -0.00005 -0.00025 -0.00010 128 8D 0 -0.00007 -0.00079 -0.00019 0.00038 0.00079 129 8D+1 -0.00017 0.00034 -0.00003 -0.00044 -0.00044 130 8D-1 0.00053 0.00120 -0.00025 -0.00049 0.00128 131 8D+2 -0.00002 0.00038 -0.00034 0.00074 -0.00062 132 8D-2 -0.00095 0.00075 0.00035 0.00106 0.00067 133 7 Cu 1S 0.00222 0.00012 0.00275 -0.00056 0.00005 134 2S 0.00306 0.00016 -0.00619 -0.00092 0.00009 135 3S 0.01508 0.00076 0.04798 -0.00850 0.00082 136 4PX -0.02445 -0.01114 0.73961 0.00561 -0.00695 137 4PY -0.03164 -0.00268 0.43020 -0.00373 0.00013 138 4PZ 0.01800 -0.01311 -0.49644 -0.00461 -0.00918 139 5PX -0.00012 0.00160 0.02078 -0.00193 -0.00133 140 5PY 0.00599 0.00038 0.01320 0.00005 -0.00009 141 5PZ -0.00029 0.00248 -0.01395 0.00092 -0.00244 142 6PX 0.00281 0.00062 -0.00002 -0.00325 0.00019 143 6PY -0.00024 0.00000 0.00344 -0.00184 0.00017 144 6PZ 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0.00062 -0.00225 164 6PX 0.00273 -0.00089 0.00094 -0.00225 0.00010 165 6PY -0.00062 -0.00007 -0.00049 0.00228 -0.00021 166 6PZ -0.00186 -0.00172 -0.00058 0.00136 -0.00037 167 7D 0 -0.00004 -0.00010 -0.00005 -0.00001 -0.00009 168 7D+1 0.00005 0.00006 0.00000 -0.00002 0.00005 169 7D-1 0.00015 -0.00019 -0.00005 0.00006 -0.00005 170 7D+2 -0.00011 0.00007 -0.00009 0.00003 0.00005 171 7D-2 -0.00022 -0.00013 0.00007 -0.00010 -0.00001 172 8D 0 -0.00011 0.00045 0.00026 0.00009 0.00055 173 8D+1 -0.00062 -0.00033 -0.00007 0.00014 -0.00031 174 8D-1 -0.00056 0.00107 0.00031 -0.00034 0.00031 175 8D+2 0.00039 -0.00033 0.00054 -0.00017 -0.00032 176 8D-2 0.00074 0.00071 -0.00043 0.00058 0.00010 177 9 C 1S -0.00007 0.00000 -0.00005 0.00004 0.00000 178 2S -0.00120 -0.00006 -0.00046 0.00012 -0.00001 179 3S 0.00775 0.00039 0.00457 -0.00363 0.00035 180 4PX 0.00001 0.00002 -0.00027 -0.00002 -0.00009 181 4PY -0.00017 -0.00001 0.00011 -0.00042 0.00004 182 4PZ 0.00000 0.00003 0.00018 0.00000 -0.00014 183 5PX 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0.00623 -0.00165 0.00227 8 5PY -0.00524 -0.00181 -0.00477 -0.00009 0.00040 9 5PZ 0.00102 0.00022 -0.00388 -0.00256 -0.00146 10 6PX -0.00246 0.00409 -0.00015 0.00341 0.00130 11 6PY 0.00694 0.00264 0.00860 0.00019 -0.00027 12 6PZ -0.00192 0.00688 -0.00018 0.00522 -0.00047 13 7D 0 -0.00004 0.00021 0.00001 -0.00002 0.00000 14 7D+1 0.00009 -0.00007 -0.00030 0.00001 0.00001 15 7D-1 -0.00012 -0.00038 0.00008 0.00002 -0.00002 16 7D+2 0.00000 -0.00011 0.00029 0.00001 -0.00002 17 7D-2 0.00041 -0.00009 -0.00011 0.00002 0.00004 18 8D 0 0.00033 -0.00097 -0.00005 -0.00008 -0.00003 19 8D+1 -0.00056 0.00027 0.00181 0.00005 -0.00033 20 8D-1 0.00064 0.00219 -0.00063 -0.00022 -0.00011 21 8D+2 0.00034 0.00061 -0.00176 0.00006 0.00020 22 8D-2 -0.00231 0.00053 0.00093 -0.00014 0.00009 23 2 Cu 1S 0.00040 0.00024 0.00003 0.00017 0.00170 24 2S 0.00067 0.00017 -0.00009 0.00046 -0.00001 25 3S 0.00113 0.00146 -0.00887 0.01023 0.00048 26 4PX 0.03702 -0.03405 0.00163 0.00632 -0.07647 27 4PY 0.89147 -0.43579 -0.00781 -0.00592 0.05010 28 4PZ -0.05736 0.03107 0.01390 0.01447 0.73970 29 5PX 0.00061 -0.00120 0.00169 -0.00256 0.00035 30 5PY 0.01915 -0.00927 0.00178 -0.00087 0.00088 31 5PZ -0.00155 0.00035 0.00018 0.00136 0.01392 32 6PX -0.00022 0.00054 0.00097 -0.00206 -0.00214 33 6PY -0.01023 0.01081 -0.00132 0.00134 -0.00003 34 6PZ 0.00072 -0.00052 -0.00152 -0.00533 -0.00715 35 7D 0 0.00000 0.00003 -0.00004 0.00001 -0.00020 36 7D+1 -0.00015 0.00007 0.00004 0.00006 0.00187 37 7D-1 -0.00046 0.00011 0.00002 0.00002 -0.00004 38 7D+2 0.00015 -0.00012 -0.00004 -0.00002 -0.00003 39 7D-2 0.00198 -0.00101 0.00002 -0.00005 0.00012 40 8D 0 -0.00002 -0.00008 0.00020 -0.00014 -0.00009 41 8D+1 0.00003 0.00010 -0.00006 -0.00024 -0.00035 42 8D-1 0.00055 0.00065 -0.00016 -0.00010 -0.00006 43 8D+2 0.00004 0.00009 0.00029 0.00025 -0.00068 44 8D-2 0.00064 0.00017 -0.00026 0.00023 0.00001 45 3 Cu 1S 0.00046 0.00005 0.00003 -0.00017 0.00165 46 2S 0.00063 0.00030 -0.00008 -0.00046 0.00002 47 3S 0.00192 -0.00050 -0.00884 -0.01021 0.00254 48 4PX 0.01424 0.04941 -0.01135 0.00944 -0.62975 49 4PY 0.43686 0.89102 -0.00928 0.00719 0.01720 50 4PZ -0.01523 -0.06274 -0.00669 0.01135 -0.19659 51 5PX 0.00054 0.00112 0.00047 0.00223 -0.01061 52 5PY 0.00949 0.01907 0.00170 0.00086 0.00025 53 5PZ 0.00028 -0.00160 -0.00168 -0.00183 -0.00454 54 6PX -0.00014 -0.00057 0.00186 -0.00399 0.00362 55 6PY -0.00147 -0.01479 -0.00128 -0.00165 0.00050 56 6PZ -0.00016 0.00084 -0.00018 -0.00398 0.00480 57 7D 0 0.00003 0.00017 0.00001 -0.00002 0.00110 58 7D+1 -0.00006 -0.00019 0.00002 -0.00005 0.00104 59 7D-1 -0.00074 -0.00168 -0.00003 -0.00004 0.00000 60 7D+2 0.00006 0.00016 -0.00006 0.00003 -0.00077 61 7D-2 0.00066 0.00115 -0.00002 0.00004 0.00008 62 8D 0 0.00020 -0.00007 0.00010 -0.00008 -0.00071 63 8D+1 0.00004 0.00000 -0.00003 0.00035 -0.00005 64 8D-1 -0.00087 -0.00016 0.00032 0.00016 -0.00005 65 8D+2 0.00004 0.00002 0.00032 -0.00013 -0.00026 66 8D-2 -0.00052 0.00027 0.00006 -0.00018 0.00002 67 4 Cu 1S 0.00033 0.00020 0.00000 0.00025 0.00016 68 2S 0.00064 0.00036 0.00130 -0.00118 0.00175 69 3S 0.00374 0.00316 0.00187 0.02119 -0.01073 70 4PX -0.00130 -0.00053 0.00485 -0.00837 -0.02327 71 4PY -0.00292 -0.00701 0.01176 -0.03043 0.00479 72 4PZ 0.00115 0.00072 -0.02616 0.02974 0.02285 73 5PX 0.00081 0.00067 0.00164 0.00122 0.00280 74 5PY -0.00137 -0.00338 -0.00133 0.00033 -0.00017 75 5PZ 0.00055 0.00036 0.00035 0.00032 -0.00122 76 6PX -0.00009 0.00069 0.00046 0.00710 -0.00468 77 6PY 0.00290 -0.00012 0.00428 -0.00352 0.00002 78 6PZ 0.00105 -0.00020 -0.00337 0.00892 -0.00179 79 7D 0 0.00001 0.00000 -0.00012 0.00015 0.00004 80 7D+1 0.00001 0.00001 0.00008 -0.00007 0.00020 81 7D-1 0.00001 0.00005 0.00016 -0.00037 -0.00003 82 7D+2 -0.00001 0.00000 0.00010 -0.00014 -0.00022 83 7D-2 -0.00003 0.00004 0.00002 0.00006 0.00004 84 8D 0 -0.00011 -0.00001 0.00049 -0.00113 -0.00050 85 8D+1 -0.00005 -0.00007 -0.00021 0.00008 -0.00137 86 8D-1 0.00001 -0.00017 -0.00112 0.00236 0.00022 87 8D+2 0.00007 -0.00005 -0.00087 0.00094 0.00168 88 8D-2 0.00002 -0.00047 -0.00031 -0.00009 -0.00036 89 5 Cu 1S 0.00038 0.00005 -0.00001 -0.00026 0.00018 90 2S 0.00072 0.00011 0.00128 0.00117 0.00189 91 3S 0.00491 -0.00009 0.00188 -0.02128 -0.01129 92 4PX -0.00170 -0.00020 0.02549 0.02984 -0.03402 93 4PY -0.00672 0.00376 0.01280 0.03183 0.00498 94 4PZ 0.00100 0.00003 0.00574 0.00322 0.01305 95 5PX -0.00007 -0.00011 0.00042 -0.00016 0.00236 96 5PY -0.00321 0.00182 -0.00138 -0.00022 -0.00022 97 5PZ -0.00107 -0.00009 -0.00157 0.00127 -0.00208 98 6PX -0.00057 -0.00103 0.00302 0.00513 0.00024 99 6PY 0.00220 0.00183 0.00436 0.00415 0.00017 100 6PZ -0.00069 0.00012 0.00077 0.00995 0.00604 101 7D 0 0.00001 -0.00002 0.00016 0.00019 -0.00003 102 7D+1 0.00002 0.00000 -0.00005 -0.00008 0.00027 103 7D-1 -0.00001 0.00006 -0.00007 -0.00008 -0.00003 104 7D+2 0.00000 0.00000 -0.00005 -0.00002 -0.00020 105 7D-2 -0.00003 0.00001 -0.00014 -0.00037 0.00005 106 8D 0 -0.00004 0.00012 -0.00093 -0.00108 0.00043 107 8D+1 -0.00013 -0.00003 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6PY 0.01997 -0.00973 -0.02729 0.00095 -0.00944 56 6PZ -0.02902 0.00536 -0.00181 0.01896 -0.02715 57 7D 0 0.10040 -0.02613 -0.05511 -0.00707 0.11381 58 7D+1 -0.01427 0.10741 -0.09638 -0.02629 -0.05234 59 7D-1 -0.02308 0.07423 0.09618 -0.08686 0.06375 60 7D+2 -0.00075 -0.01368 0.04765 -0.07034 0.04022 61 7D-2 0.01090 -0.04569 0.05323 0.02002 -0.01276 62 8D 0 0.03905 -0.01118 -0.01936 -0.00282 0.04247 63 8D+1 -0.00839 0.03694 -0.03334 -0.00794 -0.01988 64 8D-1 -0.00647 0.02436 0.03091 -0.02936 0.02361 65 8D+2 0.00120 -0.00588 0.01633 -0.02476 0.01315 66 8D-2 0.00446 -0.01632 0.02227 0.00723 -0.00673 67 4 Cu 1S 0.00285 -0.00046 0.00058 -0.00233 0.00015 68 2S -0.07060 -0.07622 0.05150 -0.02904 -0.01999 69 3S -0.08317 -0.12401 0.17506 -0.11921 -0.01783 70 4PX -0.00068 0.01162 -0.00645 -0.00065 -0.00512 71 4PY -0.00820 -0.00874 -0.00660 -0.00534 0.01840 72 4PZ 0.01958 -0.00224 -0.00725 0.00309 0.00466 73 5PX -0.03250 -0.05008 0.04433 -0.02068 -0.00165 74 5PY -0.00145 0.02849 -0.03187 0.02333 0.01867 75 5PZ -0.02077 -0.03033 0.02041 -0.00501 -0.00283 76 6PX -0.04184 0.01701 0.00146 -0.05647 -0.02335 77 6PY -0.03198 -0.05806 -0.00381 -0.01968 0.04023 78 6PZ 0.06216 -0.02351 0.00643 0.04800 0.02486 79 7D 0 -0.10075 0.08667 0.02296 0.03886 -0.03437 80 7D+1 -0.08232 0.06511 0.03866 -0.01333 -0.00266 81 7D-1 0.10736 -0.00932 0.08323 0.05662 -0.25384 82 7D+2 0.13584 0.00750 0.00260 0.09961 0.16486 83 7D-2 0.02075 0.11699 0.01724 -0.00576 -0.17780 84 8D 0 -0.03447 0.02873 0.00693 0.01311 -0.01214 85 8D+1 -0.02748 0.02045 0.01246 -0.00499 0.00026 86 8D-1 0.03643 -0.00373 0.02781 0.01925 -0.08463 87 8D+2 0.04712 0.00210 0.00183 0.03537 0.05792 88 8D-2 0.00627 0.03873 0.00402 -0.00241 -0.05791 89 5 Cu 1S 0.00285 0.00047 0.00058 0.00234 0.00015 90 2S -0.07033 0.07608 0.05208 0.02911 -0.01981 91 3S -0.08279 0.12502 0.17623 0.12040 -0.01797 92 4PX -0.01781 -0.00693 0.00416 0.00301 -0.00692 93 4PY -0.00901 0.00885 -0.00596 0.00554 0.01818 94 4PZ -0.00695 0.00933 0.00920 0.00047 0.00192 95 5PX 0.00555 -0.00680 0.00025 0.00431 0.00125 96 5PY 0.00030 -0.03112 -0.03436 -0.02386 0.01908 97 5PZ 0.03810 -0.05704 -0.04781 -0.02037 0.00168 98 6PX -0.07168 -0.02973 -0.00486 0.06595 -0.03338 99 6PY -0.03290 0.05719 -0.00330 0.02085 0.03858 100 6PZ 0.01423 0.00302 -0.00392 -0.03315 0.00933 101 7D 0 0.07465 -0.03208 0.02473 -0.05389 0.10350 102 7D+1 -0.16338 -0.09538 0.04350 0.01906 -0.10122 103 7D-1 -0.05954 0.09431 -0.04566 0.01123 0.27371 104 7D+2 0.04432 -0.04326 0.00969 -0.09332 0.04980 105 7D-2 -0.09421 -0.06207 -0.06609 0.05077 0.15751 106 8D 0 0.02636 -0.00958 0.00875 -0.01908 0.03765 107 8D+1 -0.05568 -0.03096 0.01339 0.00741 -0.03449 108 8D-1 -0.01941 0.03109 -0.01364 0.00333 0.09026 109 8D+2 0.01525 -0.01452 0.00339 -0.03271 0.01742 110 8D-2 -0.03227 -0.02112 -0.02283 0.01742 0.05307 111 6 Cu 1S -0.00074 -0.00001 -0.00312 0.00000 0.00264 112 2S 0.01166 0.00020 0.03292 -0.00032 -0.06782 113 3S 0.07966 0.00005 0.01167 -0.00087 -0.03543 114 4PX -0.00560 -0.00302 0.00969 -0.00061 -0.01711 115 4PY 0.00785 -0.00012 0.00271 -0.00004 0.00181 116 4PZ 0.00338 -0.00469 -0.00642 -0.00084 0.01100 117 5PX -0.01949 -0.01009 0.00521 0.00595 0.02185 118 5PY -0.03648 -0.00054 -0.02340 0.00063 0.02606 119 5PZ 0.01392 -0.01536 -0.00262 0.00891 -0.01511 120 6PX -0.03033 -0.01268 0.05198 -0.01696 -0.04757 121 6PY 0.01304 -0.00023 -0.00517 -0.00074 0.04053 122 6PZ 0.01904 -0.01881 -0.03383 -0.02628 0.02949 123 7D 0 -0.03729 0.02072 -0.00087 0.04125 -0.04787 124 7D+1 0.02834 -0.00891 -0.06418 -0.02082 0.19763 125 7D-1 0.01786 -0.03961 -0.05364 -0.00061 0.06546 126 7D+2 -0.08798 -0.00947 0.04948 -0.02446 -0.25247 127 7D-2 -0.03401 -0.02606 0.08204 -0.00240 -0.11203 128 8D 0 -0.01600 0.00705 -0.00144 0.01479 -0.01703 129 8D+1 0.00769 -0.00317 -0.02249 -0.00744 0.06861 130 8D-1 0.00397 -0.01083 -0.01813 -0.00070 0.02333 131 8D+2 -0.03414 -0.00340 0.01546 -0.00873 -0.08827 132 8D-2 -0.00892 -0.00715 0.02755 -0.00119 -0.03986 133 7 Cu 1S 0.00386 0.00001 -0.00258 -0.00001 -0.00226 134 2S -0.12220 0.00010 -0.05407 0.00036 0.00762 135 3S -0.08752 0.00040 -0.19705 0.00024 -0.02263 136 4PX 0.02121 -0.00274 0.01172 -0.00579 -0.00383 137 4PY 0.01329 -0.00013 -0.00837 -0.00033 -0.00518 138 4PZ -0.01426 -0.00418 -0.00739 -0.00878 0.00268 139 5PX -0.05223 -0.00272 -0.05230 0.01406 -0.00280 140 5PY -0.03325 -0.00023 -0.00134 0.00082 0.02960 141 5PZ 0.03504 -0.00451 0.03405 0.02119 0.00079 142 6PX 0.04182 0.00015 -0.01906 0.00264 0.00871 143 6PY -0.01133 0.00006 -0.02750 0.00013 -0.02941 144 6PZ -0.02656 0.00016 0.01339 0.00412 -0.00477 145 7D 0 0.02031 -0.05560 0.00625 -0.14225 -0.00214 146 7D+1 0.14102 0.02701 0.10875 0.07174 -0.06054 147 7D-1 0.06860 0.02470 -0.06677 0.00476 -0.06943 148 7D+2 -0.08154 0.03031 -0.09170 0.08158 0.04155 149 7D-2 -0.10309 0.01816 0.10255 0.00950 0.10663 150 8D 0 0.00674 -0.01909 0.00292 -0.05242 -0.00224 151 8D+1 0.05057 0.00925 0.03631 0.02653 -0.02201 152 8D-1 0.02667 0.00886 -0.02284 0.00004 -0.02548 153 8D+2 -0.02993 0.01039 -0.02921 0.03017 0.01256 154 8D-2 -0.04025 0.00648 0.03520 0.00240 0.03888 155 8 Cu 1S 0.00186 -0.00002 -0.00349 -0.00001 0.00150 156 2S -0.03561 -0.00012 0.05241 -0.00036 -0.11908 157 3S -0.01214 -0.00090 0.02510 -0.00098 -0.12911 158 4PX 0.00357 -0.00277 -0.00666 -0.00120 0.01676 159 4PY -0.00669 -0.00017 0.00975 -0.00010 -0.01777 160 4PZ -0.00209 -0.00426 0.00397 -0.00198 -0.01027 161 5PX -0.01123 0.00812 0.01699 0.00405 -0.04361 162 5PY -0.00283 0.00071 -0.02351 0.00058 0.06643 163 5PZ 0.00742 0.01277 -0.01022 0.00671 0.02591 164 6PX 0.01604 -0.02090 -0.00430 0.00490 0.01514 165 6PY -0.00829 -0.00118 0.02660 0.00028 -0.03782 166 6PZ -0.01024 -0.03157 0.00174 0.00739 -0.00828 167 7D 0 0.01694 -0.01310 -0.02713 -0.02160 0.05250 168 7D+1 0.00733 0.00834 -0.02470 0.01192 0.09209 169 7D-1 -0.01665 -0.03684 0.03974 -0.01139 -0.09910 170 7D+2 0.02102 0.01008 -0.01987 0.01289 -0.00282 171 7D-2 0.02859 -0.02344 -0.06578 -0.00579 0.15994 172 8D 0 0.00474 -0.00459 -0.00957 -0.00829 0.02031 173 8D+1 0.00302 0.00291 -0.00901 0.00458 0.03368 174 8D-1 -0.00671 -0.01270 0.01450 -0.00439 -0.03724 175 8D+2 0.00483 0.00351 -0.00669 0.00497 0.00075 176 8D-2 0.01114 -0.00808 -0.02392 -0.00223 0.06028 177 9 C 1S -0.00759 -0.00003 0.00898 0.00006 0.02264 178 2S 0.01657 0.00009 -0.01124 -0.00014 -0.05388 179 3S 0.03073 -0.00002 -0.08146 -0.00021 -0.04302 180 4PX -0.03319 -0.02248 0.00729 -0.00683 0.02598 181 4PY 0.01211 -0.00116 -0.02759 -0.00055 -0.07159 182 4PZ 0.02102 -0.03458 -0.00381 -0.01089 -0.01409 183 5PX -0.02894 -0.01934 0.00998 -0.00613 0.00178 184 5PY -0.00757 -0.00096 -0.01934 -0.00032 -0.00094 185 5PZ 0.01900 -0.02972 -0.00599 -0.00963 -0.00104 186 10 O 1S 0.00084 0.00000 -0.00182 -0.00001 -0.00357 187 2S -0.00320 0.00000 0.00549 0.00004 0.01325 188 3S -0.00033 0.00011 0.00785 0.00004 0.00176 189 4PX 0.08072 0.05876 -0.00390 0.01706 -0.02050 190 4PY 0.01972 0.00336 0.02868 0.00108 0.05193 191 4PZ -0.05288 0.09066 0.00175 0.02684 0.01111 192 5PX 0.04789 0.03509 -0.00259 0.00982 -0.00591 193 5PY 0.01642 0.00199 0.01386 0.00056 0.01159 194 5PZ -0.03156 0.05412 0.00138 0.01545 0.00329 46 47 48 49 50 O O O O O EIGENVALUES -- -0.31793 -0.31106 -0.31012 -0.30680 -0.30427 1 1 Cu 1S -0.00438 -0.00002 -0.00197 0.00072 -0.00074 2 2S 0.16564 -0.00053 0.03240 0.08324 0.03545 3 3S 0.19494 -0.00186 -0.01754 0.32075 0.10572 4 4PX -0.00145 0.00171 0.00552 0.00784 0.00100 5 4PY -0.00983 0.00013 -0.00842 -0.02364 -0.00453 6 4PZ 0.00126 0.00259 -0.00334 -0.00432 -0.00049 7 5PX -0.02860 0.02266 0.01583 -0.06088 0.00849 8 5PY 0.09282 0.00064 0.04947 0.18111 0.05761 9 5PZ 0.01549 0.03428 -0.01218 0.03393 -0.00749 10 6PX -0.01974 0.01102 -0.01788 -0.01540 0.03568 11 6PY -0.00555 0.00053 -0.02447 -0.00324 -0.01198 12 6PZ 0.01321 0.01707 0.01236 0.01002 -0.02284 13 7D 0 0.36785 0.04661 -0.06429 0.03477 0.04315 14 7D+1 0.38117 -0.02763 0.05982 0.10727 -0.03328 15 7D-1 0.00300 0.06240 -0.13067 0.00459 0.02111 16 7D+2 0.29155 -0.03319 -0.17489 -0.03660 0.10605 17 7D-2 0.05805 0.03941 0.18797 -0.00120 -0.02472 18 8D 0 0.11680 0.01429 -0.02046 0.01003 0.01268 19 8D+1 0.11834 -0.00864 0.02038 0.03328 -0.01093 20 8D-1 0.00074 0.02275 -0.04290 0.00121 0.00541 21 8D+2 0.09493 -0.01044 -0.05702 -0.01271 0.03211 22 8D-2 0.01881 0.01444 0.06175 -0.00012 -0.00604 23 2 Cu 1S -0.00223 0.00060 0.00245 -0.00182 -0.00160 24 2S 0.08806 -0.07757 -0.02653 -0.02833 -0.05902 25 3S 0.04007 -0.09682 0.02395 -0.09122 -0.12056 26 4PX 0.01234 -0.01421 -0.00443 -0.00301 -0.00435 27 4PY 0.00712 0.00813 0.00923 0.01050 0.01085 28 4PZ -0.00221 0.00474 -0.00613 0.00571 -0.01072 29 5PX -0.02697 0.05555 0.00839 0.02810 0.04006 30 5PY -0.00035 -0.00891 0.01310 0.00032 -0.02191 31 5PZ 0.01933 0.01728 0.01416 -0.01826 0.01747 32 6PX 0.00028 -0.01570 -0.03451 0.01050 0.02430 33 6PY 0.00421 0.00243 0.01195 0.00801 0.02360 34 6PZ -0.00429 0.00899 -0.03495 0.02431 -0.00431 35 7D 0 -0.04602 0.09625 0.06058 -0.00596 -0.10199 36 7D+1 -0.07382 0.10067 -0.07154 0.13789 -0.16969 37 7D-1 -0.02976 -0.04984 0.06954 -0.08216 0.15475 38 7D+2 -0.01920 -0.05521 -0.00169 0.01580 0.09159 39 7D-2 0.07326 0.20025 0.19151 0.22847 0.12742 40 8D 0 -0.01672 0.03314 0.02456 -0.00131 -0.03594 41 8D+1 -0.02786 0.03176 -0.02465 0.04716 -0.05711 42 8D-1 -0.01193 -0.01800 0.02308 -0.03090 0.05419 43 8D+2 -0.00855 -0.01993 -0.00284 0.00583 0.03111 44 8D-2 0.02309 0.06879 0.06246 0.07617 0.04150 45 3 Cu 1S -0.00221 -0.00055 0.00248 -0.00182 -0.00161 46 2S 0.08799 0.07726 -0.02715 -0.02773 -0.05870 47 3S 0.04094 0.09779 0.02382 -0.09029 -0.12010 48 4PX 0.00681 0.01044 0.00345 -0.00670 0.00769 49 4PY 0.00684 -0.00834 0.00968 0.01020 0.01140 50 4PZ -0.01069 -0.01060 0.00621 -0.00012 0.00778 51 5PX -0.02858 -0.00741 -0.01004 0.02810 0.00109 52 5PY -0.00050 0.01153 0.01225 0.00039 -0.02378 53 5PZ 0.01686 0.05726 -0.01436 -0.01791 -0.04249 54 6PX 0.00375 0.01491 0.01754 -0.01851 0.01298 55 6PY 0.00440 -0.00255 0.01438 0.00671 0.02281 56 6PZ 0.00147 -0.00995 0.04555 -0.02011 -0.02148 57 7D 0 -0.04500 -0.01402 -0.04668 0.11487 -0.00297 58 7D+1 -0.07258 -0.14901 -0.00185 0.07923 -0.20340 59 7D-1 -0.06131 0.15725 -0.20530 -0.16426 -0.18299 60 7D+2 -0.01774 0.00214 0.07845 -0.04947 0.05539 61 7D-2 0.05221 -0.13445 0.02009 0.16677 -0.09610 62 8D 0 -0.01844 -0.00229 -0.01894 0.03918 -0.00042 63 8D+1 -0.02656 -0.04962 0.00247 0.02725 -0.06949 64 8D-1 -0.01880 0.05389 -0.06722 -0.05321 -0.06122 65 8D+2 -0.00713 0.00026 0.02824 -0.01639 0.01778 66 8D-2 0.01852 -0.04696 0.00652 0.05884 -0.03494 67 4 Cu 1S -0.00177 0.00029 0.00046 -0.00082 0.00141 68 2S 0.02708 0.09364 0.04789 -0.03744 0.01420 69 3S -0.19561 0.16700 0.09872 0.00212 0.11914 70 4PX -0.00052 -0.01317 0.00524 -0.00162 -0.00702 71 4PY 0.01568 -0.00589 0.00858 0.00931 0.00166 72 4PZ 0.01064 0.00297 -0.01731 -0.00050 0.00175 73 5PX -0.03994 0.06163 0.01614 -0.00428 0.03407 74 5PY -0.01394 0.02637 0.02297 -0.00405 0.01795 75 5PZ -0.04180 0.04207 0.03912 -0.00258 -0.00748 76 6PX -0.02003 -0.01180 0.05975 -0.02292 -0.03092 77 6PY 0.01094 -0.03604 0.01415 0.00183 -0.00386 78 6PZ -0.00941 0.01892 -0.07184 0.01275 0.03341 79 7D 0 -0.06329 -0.07477 0.35324 -0.14486 -0.11902 80 7D+1 -0.20275 -0.19851 0.00096 0.29206 0.03355 81 7D-1 -0.06394 -0.08251 -0.04205 0.05652 0.08053 82 7D+2 -0.03642 0.10146 -0.06579 -0.07247 0.11516 83 7D-2 -0.15250 0.21185 -0.16531 -0.23909 0.02231 84 8D 0 -0.02113 -0.02462 0.12039 -0.04888 -0.04103 85 8D+1 -0.07026 -0.06378 -0.00061 0.09891 0.01101 86 8D-1 -0.02031 -0.02813 -0.01143 0.02055 0.02770 87 8D+2 -0.01527 0.03511 -0.02098 -0.02304 0.04000 88 8D-2 -0.04967 0.07175 -0.05428 -0.07717 0.00836 89 5 Cu 1S -0.00173 -0.00028 0.00048 -0.00079 0.00141 90 2S 0.02723 -0.09275 0.04895 -0.03826 0.01389 91 3S -0.19293 -0.16617 0.10169 0.00080 0.11904 92 4PX -0.01039 0.00815 0.01758 -0.00037 -0.00449 93 4PY 0.01520 0.00563 0.00909 0.00946 0.00182 94 4PZ -0.00452 -0.01113 0.00198 0.00109 0.00559 95 5PX 0.02221 0.01380 -0.02988 0.00076 0.02002 96 5PY -0.01102 -0.02213 0.02100 -0.00428 0.01700 97 5PZ 0.05349 0.07429 -0.03274 0.00600 -0.02888 98 6PX 0.00013 0.02208 0.08883 -0.01972 -0.04256 99 6PY 0.01257 0.03679 0.01495 0.00246 -0.00476 100 6PZ 0.02112 -0.00523 -0.02607 0.01512 0.01447 101 7D 0 -0.15325 0.01798 -0.14944 0.15485 0.13909 102 7D+1 -0.16719 0.22296 0.24547 0.13247 -0.09187 103 7D-1 0.14931 0.16539 0.17089 0.20236 -0.04526 104 7D+2 0.00048 -0.07207 0.20832 -0.25491 -0.02437 105 7D-2 -0.01100 -0.15264 -0.00131 -0.15873 -0.07044 106 8D 0 -0.05494 0.00351 -0.05022 0.05378 0.04786 107 8D+1 -0.05631 0.07305 0.08271 0.04451 -0.03216 108 8D-1 0.04792 0.05569 0.05528 0.06462 -0.01621 109 8D+2 -0.00060 -0.02404 0.07246 -0.08517 -0.00801 110 8D-2 -0.00419 -0.05199 -0.00224 -0.05345 -0.02396 111 6 Cu 1S 0.00125 -0.00002 -0.00231 0.00257 0.00055 112 2S -0.01145 -0.00046 -0.13308 -0.07380 -0.09578 113 3S -0.00733 -0.00132 -0.34627 -0.08364 0.07041 114 4PX -0.01042 0.01345 -0.00312 -0.00018 0.00456 115 4PY -0.00129 0.00061 -0.01875 -0.01129 -0.00474 116 4PZ 0.00681 0.02074 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0.13848 -0.04356 -0.20596 80 7D+1 -0.04106 -0.01965 0.29027 -0.07201 0.30632 81 7D-1 -0.06856 0.29704 -0.18062 0.32875 0.08151 82 7D+2 0.24889 0.19441 0.06426 0.17365 -0.01054 83 7D-2 -0.12054 -0.09869 0.21700 -0.11353 0.08376 84 8D 0 0.03599 0.05538 0.04497 -0.01425 -0.06763 85 8D+1 -0.01474 -0.00543 0.09619 -0.02290 0.09953 86 8D-1 -0.02250 0.09874 -0.05884 0.10812 0.02682 87 8D+2 0.08394 0.06527 0.02121 0.05697 -0.00343 88 8D-2 -0.04007 -0.03332 0.07000 -0.03820 0.02806 89 5 Cu 1S 0.00264 0.00203 0.00131 -0.00010 0.00104 90 2S 0.04351 -0.01991 -0.02962 -0.01899 0.04842 91 3S 0.12745 0.05806 0.15029 -0.04090 0.05435 92 4PX 0.00348 0.00176 0.00306 0.00834 0.00067 93 4PY -0.00980 -0.00150 0.00290 0.00854 0.00622 94 4PZ 0.00226 -0.00086 0.00024 -0.00406 -0.00058 95 5PX -0.00148 -0.02715 -0.02063 -0.01721 -0.02104 96 5PY 0.03680 -0.02536 -0.01572 -0.03080 -0.01985 97 5PZ -0.02716 -0.01419 -0.02816 0.02302 -0.00593 98 6PX 0.09388 0.01099 0.01289 0.05228 -0.00051 99 6PY -0.05042 -0.02380 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5PZ 0.02640 -0.02176 -0.00879 0.03635 -0.01303 120 6PX -0.00203 -0.01071 -0.05524 -0.01989 0.00711 121 6PY -0.00019 0.05471 0.03892 0.00296 0.00086 122 6PZ -0.00423 0.00498 0.03766 -0.01709 0.01171 123 7D 0 0.44156 -0.21016 -0.07871 -0.09316 0.00831 124 7D+1 -0.23334 -0.10478 0.09096 0.05506 -0.01657 125 7D-1 0.09016 0.04755 -0.05368 0.02102 0.26869 126 7D+2 -0.26256 -0.25302 -0.24339 0.02407 -0.02266 127 7D-2 0.03934 -0.10782 0.05871 0.02794 0.17291 128 8D 0 0.14892 -0.07246 -0.02648 -0.03045 0.00328 129 8D+1 -0.07873 -0.03757 0.03037 0.01809 -0.00572 130 8D-1 0.03036 0.01560 -0.01754 0.00661 0.08830 131 8D+2 -0.08856 -0.08615 -0.08140 0.00768 -0.00775 132 8D-2 0.01324 -0.03597 0.01910 0.00895 0.05679 133 7 Cu 1S 0.00000 -0.00039 0.00011 0.00003 0.00001 134 2S -0.00042 -0.05034 -0.00582 -0.00029 0.00015 135 3S -0.00159 -0.13762 -0.00413 0.00101 0.00052 136 4PX -0.00161 0.00670 0.00065 -0.00378 -0.00346 137 4PY -0.00005 0.00273 -0.00031 -0.00025 -0.00020 138 4PZ -0.00262 -0.00445 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-0.00713 0.00387 0.00646 0.00410 -0.00176 159 4PY -0.00038 0.00591 -0.00961 -0.00085 -0.00007 160 4PZ -0.01109 -0.00255 -0.00468 0.00484 -0.00274 161 5PX 0.01247 0.00834 -0.02494 -0.01011 0.00573 162 5PY 0.00059 -0.02787 0.05678 0.00596 0.00032 163 5PZ 0.01928 -0.00461 0.01586 -0.00947 0.00898 164 6PX 0.00856 0.01773 -0.03984 -0.00627 -0.01263 165 6PY 0.00070 -0.01043 -0.00386 -0.00034 -0.00084 166 6PZ 0.01246 -0.01161 0.02630 0.00013 -0.01922 167 7D 0 -0.24320 -0.08618 -0.03342 0.02793 0.02703 168 7D+1 0.13253 0.03091 -0.00657 -0.02517 -0.01097 169 7D-1 -0.13307 -0.03507 -0.04310 0.15668 -0.04458 170 7D+2 0.14812 -0.18518 -0.04486 -0.03286 -0.01324 171 7D-2 -0.07494 0.04231 0.02154 0.10454 -0.03004 172 8D 0 -0.08660 -0.03185 -0.01186 0.00801 0.00931 173 8D+1 0.04701 0.00926 -0.00399 -0.00799 -0.00378 174 8D-1 -0.04422 -0.01341 -0.01467 0.05316 -0.01523 175 8D+2 0.05253 -0.06642 -0.01500 -0.01027 -0.00458 176 8D-2 -0.02464 0.01618 0.00731 0.03553 -0.01025 177 9 C 1S -0.00011 -0.00725 -0.01773 -0.00179 0.00000 178 2S 0.00027 0.01693 0.03974 0.00402 0.00002 179 3S 0.00020 0.02124 0.05328 0.00524 -0.00012 180 4PX 0.00469 0.01307 -0.01616 -0.00658 0.00697 181 4PY 0.00069 0.03098 0.05142 0.00488 0.00040 182 4PZ 0.00697 -0.00979 0.00977 -0.00649 0.01075 183 5PX 0.00074 0.01321 0.00084 -0.00061 0.00519 184 5PY -0.00006 -0.00640 -0.00817 -0.00084 0.00013 185 5PZ 0.00073 -0.00842 -0.00014 -0.00099 0.00786 186 10 O 1S 0.00002 0.00130 0.00363 0.00037 0.00000 187 2S -0.00006 -0.00313 -0.01037 -0.00105 0.00000 188 3S -0.00010 -0.00849 -0.01566 -0.00154 -0.00006 189 4PX -0.00842 -0.02924 0.00975 0.00860 -0.01121 190 4PY -0.00090 -0.03043 -0.04056 -0.00362 -0.00067 191 4PZ -0.01228 0.02039 -0.00671 0.01088 -0.01730 192 5PX -0.00388 -0.01665 0.00240 0.00389 -0.00699 193 5PY -0.00038 -0.01297 -0.01120 -0.00089 -0.00039 194 5PZ -0.00552 0.01144 -0.00205 0.00536 -0.01077 56 57 58 59 60 O O O O O EIGENVALUES -- -0.28418 -0.28272 -0.28137 -0.27415 -0.27401 1 1 Cu 1S -0.00001 0.00059 -0.00098 0.00012 -0.00001 2 2S 0.00055 -0.01129 -0.00088 0.00384 -0.00022 3 3S -0.00151 0.06048 -0.15077 -0.01362 0.00169 4 4PX -0.00980 0.00483 -0.00442 -0.00889 0.01287 5 4PY -0.00040 -0.00407 -0.00232 -0.01128 0.00093 6 4PZ -0.01475 -0.00366 0.00296 0.00723 0.01924 7 5PX 0.04457 -0.02830 0.02087 0.02725 -0.05429 8 5PY 0.00173 0.01896 0.00120 0.01984 -0.00280 9 5PZ 0.06649 0.02076 -0.01370 -0.02292 -0.08274 10 6PX 0.00000 -0.00616 -0.02921 0.00681 -0.00231 11 6PY -0.00060 0.01653 -0.01394 -0.00573 0.00026 12 6PZ -0.00017 0.00369 0.01953 -0.00426 -0.00304 13 7D 0 -0.04695 -0.06265 0.03951 0.03034 0.09179 14 7D+1 0.02852 0.00312 0.02914 0.09173 -0.06181 15 7D-1 -0.08404 0.01029 0.04232 0.07578 0.21181 16 7D+2 0.03673 -0.10620 0.04727 -0.03296 -0.06570 17 7D-2 -0.05151 -0.03088 -0.05736 -0.09312 0.13712 18 8D 0 -0.01400 -0.01834 0.01118 0.00733 0.02681 19 8D+1 0.00858 0.00217 0.00758 0.02349 -0.01818 20 8D-1 -0.02735 0.00302 0.01250 0.02371 0.06697 21 8D+2 0.01111 -0.03220 0.01405 -0.00921 -0.01950 22 8D-2 -0.01686 -0.00922 -0.01703 -0.02937 0.04348 23 2 Cu 1S -0.00048 0.00084 0.00127 -0.00165 0.00048 24 2S 0.04773 0.01143 0.01464 0.08375 -0.01400 25 3S 0.09229 0.00759 0.08579 0.07126 0.04193 26 4PX 0.00496 0.00152 0.00112 0.00811 -0.00019 27 4PY -0.00163 -0.00159 0.00464 -0.00082 -0.00191 28 4PZ -0.00140 0.00044 0.00421 0.00546 -0.00292 29 5PX -0.03007 -0.00860 -0.02238 -0.02543 -0.01361 30 5PY 0.01362 -0.00475 -0.00388 0.01381 -0.00886 31 5PZ -0.00251 0.01096 -0.01868 -0.01906 0.02671 32 6PX -0.01531 0.00316 -0.01488 -0.01207 -0.02045 33 6PY 0.00236 0.01225 -0.01186 0.00955 -0.00635 34 6PZ -0.01242 -0.00578 0.00413 -0.00345 0.01694 35 7D 0 -0.05645 0.06211 0.34199 0.32960 0.16451 36 7D+1 -0.04124 0.21414 0.12502 0.05666 0.03092 37 7D-1 -0.12286 -0.03726 0.08531 0.28168 0.09852 38 7D+2 -0.21841 -0.01888 0.21095 -0.11679 -0.17025 39 7D-2 -0.03104 -0.08838 0.11369 -0.03290 -0.14106 40 8D 0 -0.01792 0.02143 0.11441 0.10857 0.05428 41 8D+1 -0.01290 0.07041 0.04220 0.01748 0.00873 42 8D-1 -0.04101 -0.01126 0.02797 0.09413 0.03124 43 8D+2 -0.07221 -0.00636 0.07092 -0.03963 -0.05656 44 8D-2 -0.00970 -0.02926 0.03754 -0.01073 -0.04670 45 3 Cu 1S 0.00040 0.00089 0.00127 -0.00168 -0.00036 46 2S -0.04824 0.00825 0.01429 0.08463 0.00707 47 3S -0.09320 0.00213 0.08485 0.06808 -0.04821 48 4PX -0.00327 0.00003 -0.00355 -0.00186 -0.00248 49 4PY 0.00182 -0.00155 0.00445 -0.00116 0.00189 50 4PZ 0.00400 -0.00122 -0.00291 -0.00967 -0.00066 51 5PX 0.01117 -0.01266 0.00820 0.00886 0.02867 52 5PY -0.01416 -0.00578 -0.00245 0.01604 0.00882 53 5PZ -0.02831 0.00190 0.02797 0.03016 -0.00472 54 6PX -0.00535 0.00615 -0.00931 -0.00006 0.02365 55 6PY -0.00428 0.01194 -0.01150 0.01022 0.00586 56 6PZ -0.01859 -0.00206 0.01231 0.01108 -0.01323 57 7D 0 0.16648 0.11162 0.15751 -0.11106 0.16382 58 7D+1 -0.02535 0.18591 0.22854 0.29042 -0.21755 59 7D-1 -0.06562 0.10290 -0.10633 -0.08319 -0.08019 60 7D+2 0.16396 -0.03935 0.33160 0.16679 -0.03129 61 7D-2 -0.09055 -0.00290 -0.00113 -0.23528 0.15472 62 8D 0 0.05475 0.03636 0.05314 -0.03802 0.05548 63 8D+1 -0.00937 0.06182 0.07654 0.09546 -0.07085 64 8D-1 -0.02139 0.03364 -0.03485 -0.02824 -0.02695 65 8D+2 0.05391 -0.01225 0.11095 0.05480 -0.01054 66 8D-2 -0.03052 -0.00193 -0.00005 -0.07878 0.05007 67 4 Cu 1S 0.00031 -0.00102 0.00012 0.00046 0.00074 68 2S -0.04203 0.01627 -0.00239 0.01600 0.01584 69 3S 0.04041 -0.04901 -0.00713 0.01764 0.04969 70 4PX -0.00036 0.00253 0.00361 -0.00462 -0.00115 71 4PY 0.00074 -0.00539 0.00860 -0.00807 0.00493 72 4PZ 0.00332 -0.00357 -0.00007 0.01124 -0.00344 73 5PX 0.01827 -0.02465 -0.01187 0.00495 0.01239 74 5PY -0.00743 0.01706 -0.02504 0.03857 -0.01355 75 5PZ -0.02866 0.00748 -0.00077 -0.03310 0.02115 76 6PX 0.01035 0.02005 0.01898 0.01568 0.01368 77 6PY 0.01928 -0.02812 0.00585 0.01367 0.02198 78 6PZ 0.01997 -0.03035 -0.00618 -0.01789 -0.01887 79 7D 0 -0.02739 -0.04644 -0.04468 -0.02526 -0.27819 80 7D+1 0.09464 0.00067 -0.17205 0.10000 -0.00263 81 7D-1 -0.16900 0.14491 -0.09061 0.04992 -0.12527 82 7D+2 0.30625 -0.30988 -0.07334 0.18106 0.06150 83 7D-2 0.11607 -0.02278 0.09877 -0.10758 -0.17992 84 8D 0 -0.00877 -0.01436 -0.01413 -0.00680 -0.09108 85 8D+1 0.02989 -0.00080 -0.05516 0.03181 0.00124 86 8D-1 -0.05527 0.04653 -0.02819 0.01473 -0.04053 87 8D+2 0.09941 -0.10139 -0.02383 0.05569 0.01920 88 8D-2 0.03878 -0.00731 0.03315 -0.03416 -0.05998 89 5 Cu 1S -0.00025 -0.00104 0.00012 0.00038 -0.00079 90 2S 0.04129 0.01896 -0.00211 0.01433 -0.01706 91 3S -0.03694 -0.05050 -0.00715 0.01282 -0.05221 92 4PX 0.00283 0.00457 0.00127 -0.01214 -0.00139 93 4PY -0.00025 -0.00532 0.00844 -0.00876 -0.00451 94 4PZ 0.00118 -0.00050 -0.00365 -0.00014 -0.00223 95 5PX -0.03220 -0.01924 -0.00348 0.03270 0.01059 96 5PY 0.00549 0.01778 -0.02452 0.04065 0.01200 97 5PZ 0.00326 0.01866 0.01220 0.00866 0.01878 98 6PX 0.01240 0.03685 0.01292 0.02026 -0.02370 99 6PY -0.01589 -0.02871 0.00569 0.01164 -0.02324 100 6PZ 0.01878 -0.00352 -0.01493 -0.00712 0.00664 101 7D 0 -0.27657 -0.22631 -0.14940 0.18763 -0.11007 102 7D+1 0.07033 0.09955 -0.11936 0.00181 0.21117 103 7D-1 0.01540 -0.06314 -0.07001 0.07697 -0.21603 104 7D+2 -0.09817 -0.21013 -0.01596 0.06505 0.17295 105 7D-2 -0.19775 -0.16532 0.11673 -0.08859 -0.01539 106 8D 0 -0.08923 -0.07486 -0.04805 0.05788 -0.03638 107 8D+1 0.02332 0.03239 -0.03797 0.00202 0.06725 108 8D-1 0.00586 -0.02041 -0.02417 0.02457 -0.07151 109 8D+2 -0.03226 -0.06784 -0.00507 0.02063 0.05800 110 8D-2 -0.06505 -0.05319 0.03725 -0.02701 -0.00432 111 6 Cu 1S 0.00003 -0.00152 0.00032 -0.00331 0.00014 112 2S -0.00016 0.00829 -0.05174 0.03967 -0.00158 113 3S -0.00097 0.00462 -0.09120 -0.12610 0.00511 114 4PX -0.00476 -0.00508 0.00205 0.00026 -0.00123 115 4PY -0.00048 0.00679 -0.00630 0.00536 -0.00030 116 4PZ -0.00770 0.00271 -0.00119 -0.00044 -0.00191 117 5PX 0.00790 0.01843 -0.02634 -0.01538 0.00749 118 5PY 0.00166 -0.03259 0.03307 0.02504 -0.00058 119 5PZ 0.01320 -0.01029 0.01616 0.00976 0.01030 120 6PX -0.00328 -0.05188 0.01674 -0.01880 0.01028 121 6PY -0.00130 0.02576 0.01446 0.03464 -0.00097 122 6PZ -0.00955 0.03248 -0.01142 0.01186 0.01432 123 7D 0 -0.24616 0.06444 -0.18144 0.22464 -0.00899 124 7D+1 0.12205 0.34456 -0.23819 0.19587 -0.00684 125 7D-1 -0.14215 0.00656 -0.10626 0.03352 -0.02763 126 7D+2 0.15716 -0.17350 -0.11014 0.21705 -0.00561 127 7D-2 -0.08107 -0.01293 0.13126 -0.01662 -0.01663 128 8D 0 -0.08084 0.02095 -0.05973 0.07334 -0.00301 129 8D+1 0.04008 0.11198 -0.07809 0.06282 -0.00212 130 8D-1 -0.04587 0.00228 -0.03438 0.01037 -0.00922 131 8D+2 0.05157 -0.05631 -0.03648 0.07186 -0.00182 132 8D-2 -0.02609 -0.00438 0.04230 -0.00456 -0.00560 133 7 Cu 1S 0.00000 -0.00018 0.00031 0.00189 -0.00007 134 2S -0.00001 -0.00068 0.03922 -0.06847 0.00255 135 3S 0.00081 -0.02566 0.07530 0.04268 -0.00132 136 4PX -0.00093 -0.00051 -0.00284 0.00611 -0.00031 137 4PY -0.00008 0.00102 -0.00411 0.00292 -0.00014 138 4PZ -0.00148 0.00024 0.00197 -0.00406 -0.00001 139 5PX -0.00539 -0.00345 0.01961 0.00135 0.00935 140 5PY -0.00002 -0.00689 0.00565 0.00597 0.00020 141 5PZ -0.00845 0.00209 -0.01288 -0.00023 0.01429 142 6PX -0.00858 -0.01850 0.00836 0.00219 -0.00447 143 6PY -0.00061 0.00730 0.01290 0.00434 -0.00042 144 6PZ -0.01425 0.01094 -0.00598 -0.00207 -0.00684 145 7D 0 -0.14965 0.05406 0.13551 -0.02943 0.33428 146 7D+1 0.07460 0.01869 0.20986 -0.07662 -0.17460 147 7D-1 -0.00116 -0.00070 -0.06637 0.06755 0.13347 148 7D+2 0.08263 0.08886 0.04006 -0.00993 -0.20351 149 7D-2 0.00392 0.00896 0.12366 -0.10363 0.07850 150 8D 0 -0.05058 0.01868 0.04614 -0.00965 0.11065 151 8D+1 0.02527 0.00589 0.07117 -0.02589 -0.05775 152 8D-1 -0.00129 -0.00044 -0.02171 0.02218 0.04370 153 8D+2 0.02793 0.03110 0.01399 -0.00266 -0.06737 154 8D-2 0.00073 0.00336 0.04072 -0.03403 0.02564 155 8 Cu 1S -0.00001 0.00078 0.00161 -0.00057 0.00002 156 2S -0.00087 0.03475 -0.02318 0.00556 0.00022 157 3S -0.00098 0.05981 -0.00023 -0.03157 0.00158 158 4PX -0.00365 0.00043 0.00173 0.00000 0.00108 159 4PY -0.00039 0.00629 -0.00215 -0.00018 0.00012 160 4PZ -0.00555 -0.00074 -0.00106 0.00015 0.00169 161 5PX 0.00400 0.01354 -0.00392 -0.01602 -0.00801 162 5PY 0.00029 -0.00931 0.00385 0.00294 -0.00075 163 5PZ 0.00687 -0.00810 0.00238 0.00953 -0.01376 164 6PX -0.00368 0.00198 -0.00505 -0.01112 0.00074 165 6PY 0.00019 -0.01172 0.00098 -0.01794 0.00065 166 6PZ -0.00590 -0.00115 0.00317 0.00806 0.00012 167 7D 0 -0.02422 0.01088 0.01279 0.06266 -0.04101 168 7D+1 0.01794 0.32577 -0.02195 0.01773 0.02269 169 7D-1 -0.30243 0.04803 0.00063 0.01804 -0.06459 170 7D+2 0.04340 -0.26340 0.04220 0.09750 0.02287 171 7D-2 -0.19012 -0.09838 0.00036 -0.01928 -0.03827 172 8D 0 -0.00697 0.00483 0.00503 0.02080 -0.01301 173 8D+1 0.00540 0.10911 -0.00679 0.00721 0.00711 174 8D-1 -0.10111 0.01636 0.00102 0.00597 -0.02043 175 8D+2 0.01377 -0.08626 0.01501 0.03108 0.00721 176 8D-2 -0.06359 -0.03316 -0.00099 -0.00631 -0.01207 177 9 C 1S -0.00016 0.00654 -0.00270 0.00771 -0.00024 178 2S 0.00028 -0.01236 0.00484 -0.01625 0.00052 179 3S 0.00065 -0.02887 0.02910 -0.04000 0.00119 180 4PX 0.01138 0.00040 0.00524 0.01651 -0.02290 181 4PY 0.00113 -0.01998 0.01134 -0.01645 -0.00068 182 4PZ 0.01742 0.00123 -0.00385 -0.01208 -0.03438 183 5PX -0.00232 0.00205 0.00257 0.00255 -0.00393 184 5PY 0.00009 -0.00512 -0.01533 -0.00371 -0.00003 185 5PZ -0.00340 -0.00136 -0.00119 -0.00189 -0.00572 186 10 O 1S 0.00004 -0.00136 0.00049 -0.00133 0.00003 187 2S -0.00013 0.00427 0.00075 0.00385 -0.00010 188 3S -0.00006 0.00422 -0.01252 0.00562 -0.00009 189 4PX -0.01926 0.00350 -0.00961 -0.02101 0.03320 190 4PY -0.00161 0.01823 -0.00877 0.00574 0.00166 191 4PZ -0.02932 -0.00419 0.00662 0.01626 0.05005 192 5PX -0.00907 0.00250 -0.00270 -0.01068 0.01788 193 5PY -0.00069 0.00658 -0.00514 0.00149 0.00094 194 5PZ -0.01374 -0.00243 0.00201 0.00841 0.02694 61 62 63 64 65 O O O O O EIGENVALUES -- -0.27185 -0.26931 -0.26889 -0.26756 -0.26658 1 1 Cu 1S -0.00129 0.00002 -0.00006 -0.00019 0.00001 2 2S 0.01085 -0.00018 0.00599 -0.00059 0.00004 3 3S -0.12045 0.00039 0.00224 -0.01189 0.00039 4 4PX 0.02077 0.00186 -0.00974 -0.00530 0.00191 5 4PY 0.01322 0.00034 -0.01443 -0.00427 0.00013 6 4PZ -0.01371 0.00260 0.00688 0.00367 0.00273 7 5PX -0.10749 -0.01170 0.06973 0.03805 -0.00519 8 5PY -0.08743 -0.00054 0.02276 0.01851 -0.00037 9 5PZ 0.07183 -0.01544 -0.04661 -0.02549 -0.00635 10 6PX -0.01517 -0.00894 -0.02347 0.05931 -0.00561 11 6PY -0.01969 -0.00050 0.00299 0.01043 -0.00039 12 6PZ 0.01038 -0.01559 0.01464 -0.03888 -0.00567 13 7D 0 -0.01159 0.04835 -0.08241 -0.00830 -0.02650 14 7D+1 0.04252 -0.01639 -0.14652 0.03052 0.01402 15 7D-1 -0.12259 -0.05938 0.03884 -0.00584 -0.02220 16 7D+2 -0.07356 -0.02193 -0.01137 -0.04034 0.01734 17 7D-2 0.18725 -0.04024 -0.07655 0.00673 -0.01437 18 8D 0 -0.00212 0.01295 -0.02399 -0.00266 -0.00832 19 8D+1 0.01618 -0.00423 -0.04258 0.00912 0.00445 20 8D-1 -0.03728 -0.01760 0.01375 -0.00141 -0.00766 21 8D+2 -0.02276 -0.00573 -0.00301 -0.01228 0.00548 22 8D-2 0.05721 -0.01178 -0.02606 0.00141 -0.00495 23 2 Cu 1S -0.00015 0.00102 -0.00153 -0.00032 0.00012 24 2S 0.01085 -0.02851 0.04118 0.00287 -0.00283 25 3S 0.02620 0.04424 -0.00324 -0.02213 -0.01205 26 4PX 0.00076 -0.00440 0.00493 0.00062 -0.00124 27 4PY -0.00267 0.00015 -0.00310 0.00275 0.00064 28 4PZ 0.00203 0.00118 0.00353 -0.00078 0.00061 29 5PX -0.00457 -0.00369 -0.00994 0.00764 0.00543 30 5PY -0.02255 -0.00151 0.02576 0.00821 -0.01185 31 5PZ -0.02495 0.01116 0.00077 -0.00393 -0.00167 32 6PX -0.01820 -0.00496 0.00003 0.00106 0.00397 33 6PY -0.02163 -0.00394 -0.00191 0.03242 -0.01740 34 6PZ -0.00692 0.03404 -0.00507 -0.00629 -0.00030 35 7D 0 0.27106 -0.10039 0.02886 -0.09435 -0.10875 36 7D+1 -0.25547 0.24270 -0.01705 -0.08793 0.07294 37 7D-1 -0.26302 -0.16379 -0.19238 0.26194 0.37959 38 7D+2 -0.04180 0.13346 -0.23425 0.01971 -0.00365 39 7D-2 -0.11807 0.04803 0.21759 -0.02458 -0.22587 40 8D 0 0.09085 -0.03252 0.00942 -0.02991 -0.03542 41 8D+1 -0.08504 0.07859 -0.00604 -0.02911 0.02387 42 8D-1 -0.08664 -0.05378 -0.06368 0.08657 0.12296 43 8D+2 -0.01546 0.04323 -0.07630 0.00651 -0.00122 44 8D-2 -0.03960 0.01697 0.07149 -0.00873 -0.07371 45 3 Cu 1S -0.00017 -0.00094 -0.00158 -0.00032 -0.00011 46 2S 0.01155 0.02672 0.04263 0.00281 0.00304 47 3S 0.02530 -0.04381 -0.00524 -0.02149 0.01290 48 4PX -0.00144 0.00298 -0.00097 0.00090 0.00107 49 4PY -0.00277 -0.00001 -0.00340 0.00275 -0.00078 50 4PZ -0.00145 -0.00323 -0.00597 -0.00038 -0.00085 51 5PX 0.02209 0.01172 -0.00499 0.00620 -0.00443 52 5PY -0.02099 0.00098 0.02603 0.00861 0.01177 53 5PZ 0.01533 0.00056 0.00766 -0.00567 0.00391 54 6PX 0.00043 0.03281 0.00657 0.00482 -0.00266 55 6PY -0.02035 0.00603 -0.00131 0.03330 0.01604 56 6PZ 0.02031 0.00881 0.00273 0.00001 0.00265 57 7D 0 -0.27947 -0.26012 -0.19182 -0.01124 -0.06518 58 7D+1 -0.00147 -0.04455 0.08456 -0.11267 0.00623 59 7D-1 0.20365 -0.03813 -0.13996 -0.09117 -0.04991 60 7D+2 0.24724 0.10238 -0.11387 -0.00269 0.08440 61 7D-2 0.20832 -0.18531 0.25016 -0.23634 0.45605 62 8D 0 -0.09426 -0.08425 -0.06278 -0.00412 -0.02123 63 8D+1 0.00056 -0.01440 0.02720 -0.03647 0.00196 64 8D-1 0.06760 -0.01138 -0.04569 -0.02955 -0.01668 65 8D+2 0.08191 0.03317 -0.03697 0.00003 0.02756 66 8D-2 0.06839 -0.06138 0.08260 -0.07838 0.14805 67 4 Cu 1S 0.00135 -0.00197 -0.00007 0.00047 -0.00056 68 2S 0.01026 -0.00798 0.03633 -0.01015 -0.00495 69 3S 0.08766 -0.08363 0.00801 0.03372 -0.02591 70 4PX -0.00611 -0.01141 0.00649 -0.00377 -0.00043 71 4PY 0.00543 0.00021 0.00720 0.00536 0.01411 72 4PZ 0.01005 0.01453 -0.00383 0.00478 0.00161 73 5PX 0.03510 0.04282 -0.03547 0.01820 -0.00263 74 5PY -0.02091 -0.00101 -0.03240 -0.03025 -0.06548 75 5PZ -0.03929 -0.08754 0.01512 -0.01338 -0.01254 76 6PX 0.01052 0.02487 0.00153 0.00031 -0.00786 77 6PY -0.00275 0.00432 -0.00988 -0.04361 -0.04642 78 6PZ -0.00293 -0.05593 -0.01243 0.00069 0.00429 79 7D 0 0.05178 0.15670 -0.01896 0.12723 0.07225 80 7D+1 0.07957 -0.00927 0.05387 0.01743 0.02051 81 7D-1 -0.06582 0.00114 0.02254 0.14869 0.16098 82 7D+2 0.01198 -0.01455 0.14829 -0.01272 0.04035 83 7D-2 0.05953 0.04317 0.00882 0.02003 0.28775 84 8D 0 0.01646 0.04940 -0.00653 0.04021 0.02330 85 8D+1 0.02597 -0.00229 0.01616 0.00636 0.00648 86 8D-1 -0.02079 -0.00066 0.00790 0.04776 0.05201 87 8D+2 0.00236 -0.00554 0.04622 -0.00440 0.01301 88 8D-2 0.01798 0.01467 0.00353 0.00815 0.09117 89 5 Cu 1S 0.00136 0.00195 0.00003 0.00048 0.00054 90 2S 0.01003 0.00600 0.03658 -0.00996 0.00540 91 3S 0.08794 0.08184 0.01275 0.03346 0.02441 92 4PX -0.01156 0.01750 0.00682 -0.00610 0.00226 93 4PY 0.00507 -0.00033 0.00714 0.00463 -0.01416 94 4PZ 0.00114 -0.00424 -0.00491 0.00130 0.00088 95 5PX 0.04946 -0.09570 -0.03223 0.02085 -0.01313 96 5PY -0.01991 0.00024 -0.03187 -0.02738 0.06575 97 5PZ -0.01486 0.00210 0.02768 -0.01004 -0.01013 98 6PX 0.00579 -0.06117 0.00871 0.00146 0.00568 99 6PY -0.00289 -0.00580 -0.00934 -0.04128 0.04801 100 6PZ -0.00823 0.00001 0.00401 0.00136 -0.00770 101 7D 0 0.04882 0.04463 0.15032 -0.02583 -0.04945 102 7D+1 0.07981 -0.09783 -0.03567 0.10459 -0.06068 103 7D-1 -0.02248 0.03640 -0.00051 -0.06064 0.32350 104 7D+2 0.01071 -0.11067 0.04802 0.08682 -0.08877 105 7D-2 0.08929 -0.02960 -0.01608 -0.11669 0.02700 106 8D 0 0.01484 0.01434 0.04674 -0.00774 -0.01577 107 8D+1 0.02635 -0.03155 -0.01194 0.03382 -0.01947 108 8D-1 -0.00645 0.01210 -0.00122 -0.02108 0.10294 109 8D+2 0.00236 -0.03402 0.01486 0.02696 -0.02861 110 8D-2 0.02785 -0.01063 -0.00561 -0.03678 0.00944 111 6 Cu 1S -0.00082 0.00002 -0.00094 -0.00006 0.00000 112 2S 0.00670 -0.00032 0.01185 -0.01854 0.00034 113 3S -0.04472 0.00030 -0.01587 0.00538 -0.00022 114 4PX -0.00715 0.00256 -0.01011 0.00897 -0.00430 115 4PY 0.00372 0.00002 0.00277 -0.00485 -0.00006 116 4PZ 0.00451 0.00308 0.00660 -0.00588 -0.00619 117 5PX 0.03048 -0.00868 0.03635 -0.05246 0.01499 118 5PY -0.00986 0.00006 -0.00615 0.02547 0.00004 119 5PZ -0.01930 -0.00976 -0.02386 0.03394 0.02074 120 6PX 0.03522 0.00472 0.01214 -0.04264 0.00313 121 6PY -0.00071 0.00080 -0.01065 0.01466 -0.00031 122 6PZ -0.02249 0.00922 -0.00718 0.02735 0.00260 123 7D 0 -0.01922 -0.03533 0.06059 -0.05357 -0.01965 124 7D+1 0.04649 0.01673 0.06212 0.01305 0.00767 125 7D-1 -0.05224 0.01980 0.01451 0.13782 0.09684 126 7D+2 -0.08032 0.01899 0.05293 -0.08842 0.00957 127 7D-2 0.07651 0.01231 -0.01169 -0.21597 0.06904 128 8D 0 -0.00662 -0.01122 0.01941 -0.01672 -0.00479 129 8D+1 0.01305 0.00536 0.01821 0.00453 0.00170 130 8D-1 -0.01677 0.00651 0.00562 0.04376 0.03031 131 8D+2 -0.02489 0.00598 0.01857 -0.02799 0.00223 132 8D-2 0.02450 0.00411 -0.00522 -0.06856 0.02158 133 7 Cu 1S -0.00107 0.00006 -0.00158 -0.00031 0.00001 134 2S 0.01999 -0.00128 0.03180 -0.03853 0.00070 135 3S -0.06651 0.00078 0.00847 -0.00646 -0.00013 136 4PX -0.00151 -0.00123 -0.00307 0.00537 0.00045 137 4PY 0.00165 0.00005 -0.00498 0.00000 0.00004 138 4PZ 0.00090 -0.00214 0.00208 -0.00345 0.00093 139 5PX -0.02485 -0.01059 0.01801 -0.00936 0.00530 140 5PY 0.01148 -0.00034 -0.00271 0.00388 0.00014 141 5PZ 0.01576 -0.01564 -0.01217 0.00627 0.00782 142 6PX -0.02483 -0.00989 -0.00222 -0.00257 0.01531 143 6PY 0.00760 -0.00088 0.01587 -0.00851 0.00103 144 6PZ 0.01572 -0.01575 0.00042 0.00272 0.02357 145 7D 0 0.08966 0.21294 0.27359 0.30867 0.10952 146 7D+1 -0.21667 -0.14799 0.48202 0.05274 -0.05875 147 7D-1 0.03503 0.47442 0.01459 -0.08647 -0.03274 148 7D+2 0.33987 -0.15865 0.02198 0.47051 -0.07359 149 7D-2 -0.02651 0.29584 0.04575 0.18075 -0.03089 150 8D 0 0.02962 0.06990 0.08951 0.10048 0.03500 151 8D+1 -0.07261 -0.04862 0.15924 0.01611 -0.01871 152 8D-1 0.01064 0.15623 0.00482 -0.02817 -0.01177 153 8D+2 0.11310 -0.05208 0.00578 0.15412 -0.02352 154 8D-2 -0.00733 0.09741 0.01491 0.05882 -0.01074 155 8 Cu 1S 0.00113 -0.00002 0.00091 0.00150 -0.00002 156 2S -0.05243 0.00037 -0.00206 -0.00086 -0.00020 157 3S 0.01943 -0.00158 0.04587 -0.03401 0.00101 158 4PX 0.00276 -0.00163 0.00095 -0.00223 -0.00220 159 4PY -0.00527 -0.00009 0.00052 -0.00318 -0.00007 160 4PZ -0.00162 -0.00238 -0.00072 0.00145 -0.00353 161 5PX 0.00504 -0.00535 0.01482 -0.00736 -0.00367 162 5PY 0.00822 -0.00033 0.00306 0.01281 -0.00045 163 5PZ -0.00378 -0.00695 -0.01001 0.00428 -0.00601 164 6PX 0.00885 -0.00879 0.01253 -0.01111 -0.01544 165 6PY 0.01115 -0.00090 0.00920 0.00419 -0.00087 166 6PZ -0.00633 -0.01240 -0.00895 0.00621 -0.02442 167 7D 0 0.03003 0.04856 -0.03853 -0.16302 -0.11275 168 7D+1 0.04756 -0.01877 0.08669 -0.22077 0.07247 169 7D-1 0.01444 -0.17814 -0.07676 -0.02268 -0.14901 170 7D+2 0.01076 -0.01061 -0.15550 -0.07568 0.07868 171 7D-2 -0.01986 -0.12127 0.09976 0.00353 -0.09280 172 8D 0 0.01058 0.01517 -0.01203 -0.05350 -0.03653 173 8D+1 0.01611 -0.00580 0.02927 -0.07311 0.02361 174 8D-1 0.00521 -0.05847 -0.02488 -0.00725 -0.04980 175 8D+2 0.00439 -0.00306 -0.05061 -0.02422 0.02561 176 8D-2 -0.00709 -0.03974 0.03237 0.00081 -0.03105 177 9 C 1S -0.00566 -0.00020 0.01015 0.00042 0.00003 178 2S 0.01094 0.00038 -0.01927 -0.00078 -0.00007 179 3S 0.03267 0.00131 -0.06229 -0.00334 -0.00008 180 4PX -0.03383 0.00125 0.02280 0.00151 0.00147 181 4PY 0.00169 0.00056 -0.02037 -0.00060 0.00000 182 4PZ 0.02151 0.00260 -0.01382 -0.00091 0.00217 183 5PX 0.00412 0.00134 0.00468 -0.00486 0.00263 184 5PY -0.00461 0.00044 -0.01321 -0.00260 0.00015 185 5PZ -0.00258 0.00231 -0.00247 0.00334 0.00379 186 10 O 1S 0.00135 0.00003 -0.00189 -0.00018 -0.00001 187 2S -0.00283 -0.00012 0.00597 0.00058 0.00002 188 3S -0.01091 -0.00007 0.00623 0.00079 0.00000 189 4PX 0.04550 -0.00068 -0.02682 -0.00508 -0.00184 190 4PY 0.00754 -0.00034 0.00970 -0.00039 -0.00004 191 4PZ -0.02925 -0.00178 0.01681 0.00324 -0.00289 192 5PX 0.02200 -0.00040 -0.01316 -0.00231 -0.00169 193 5PY 0.00479 -0.00015 0.00352 0.00052 -0.00009 194 5PZ -0.01414 -0.00096 0.00828 0.00141 -0.00263 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26419 -0.26402 -0.26334 -0.26219 -0.26062 1 1 Cu 1S -0.00002 0.00058 -0.00046 0.00000 -0.00109 2 2S -0.00046 0.00817 -0.02136 0.00006 -0.00281 3 3S -0.00033 0.01716 0.03103 -0.00029 -0.04527 4 4PX -0.00562 0.00639 -0.01914 -0.00238 -0.00474 5 4PY -0.00033 0.00168 0.00002 -0.00019 0.01068 6 4PZ -0.00786 -0.00469 0.01248 -0.00369 0.00276 7 5PX 0.02161 -0.03332 0.05527 0.01106 0.01570 8 5PY 0.00105 0.00641 0.02595 0.00052 -0.01334 9 5PZ 0.02991 0.02335 -0.03695 0.01677 -0.00993 10 6PX -0.00433 -0.01141 -0.01292 0.01347 0.00204 11 6PY 0.00026 -0.01235 -0.00027 0.00073 -0.00384 12 6PZ -0.00756 0.00773 0.00867 0.02060 -0.00131 13 7D 0 0.11023 0.04706 0.01305 0.09424 0.06177 14 7D+1 -0.05544 0.03638 -0.06276 -0.04743 -0.06202 15 7D-1 -0.06926 0.03178 -0.00808 -0.02304 -0.05904 16 7D+2 -0.06127 0.04079 0.07895 -0.05361 0.15474 17 7D-2 -0.04727 -0.04762 0.01582 -0.01937 0.10241 18 8D 0 0.02969 0.01371 0.00618 0.02800 0.01931 19 8D+1 -0.01487 0.01122 -0.01776 -0.01409 -0.01887 20 8D-1 -0.02134 0.00912 -0.00114 -0.00707 -0.01871 21 8D+2 -0.01634 0.01158 0.02674 -0.01593 0.04788 22 8D-2 -0.01445 -0.01377 0.00315 -0.00591 0.03242 23 2 Cu 1S 0.00028 0.00083 -0.00202 0.00076 -0.00002 24 2S 0.02209 -0.00974 0.03747 -0.00409 -0.01376 25 3S 0.06006 0.01410 -0.04899 0.06175 -0.05716 26 4PX 0.00490 -0.00362 0.00425 0.00041 -0.00458 27 4PY -0.00160 -0.00441 -0.00112 -0.00362 0.00365 28 4PZ 0.00381 -0.00440 0.00217 0.00115 -0.00049 29 5PX -0.02680 0.00850 0.00300 -0.01599 0.02827 30 5PY 0.00049 0.01625 0.00631 0.02807 -0.02275 31 5PZ -0.03235 0.01334 0.00413 -0.00420 -0.00205 32 6PX -0.01703 0.01024 0.00876 -0.01267 0.00904 33 6PY -0.01512 0.00697 -0.01265 0.02875 -0.01409 34 6PZ 0.00013 0.00760 0.00675 0.01680 -0.00230 35 7D 0 -0.11405 -0.02198 -0.00884 -0.11428 -0.05191 36 7D+1 -0.25178 0.13733 0.08672 0.02976 -0.04643 37 7D-1 -0.06788 -0.16353 -0.12688 0.32223 -0.01197 38 7D+2 -0.36133 0.30098 -0.03480 -0.14171 0.19080 39 7D-2 0.09992 0.11813 0.07764 0.22679 -0.15105 40 8D 0 -0.03727 -0.00878 -0.00293 -0.03695 -0.01622 41 8D+1 -0.07978 0.04540 0.02767 0.01046 -0.01558 42 8D-1 -0.02281 -0.05294 -0.04202 0.10423 -0.00445 43 8D+2 -0.11728 0.09730 -0.01207 -0.04652 0.06296 44 8D-2 0.03377 0.03853 0.02516 0.07383 -0.04939 45 3 Cu 1S -0.00036 0.00080 -0.00202 -0.00076 -0.00003 46 2S -0.02096 -0.01147 0.03787 0.00406 -0.01381 47 3S -0.06127 0.00847 -0.04883 -0.06164 -0.05697 48 4PX 0.00123 0.00276 -0.00025 0.00077 -0.00150 49 4PY 0.00221 -0.00389 -0.00135 0.00369 0.00379 50 4PZ 0.00548 0.00577 -0.00477 0.00064 0.00421 51 5PX -0.01802 -0.01048 -0.00229 0.00357 0.01388 52 5PY -0.00388 0.01464 0.00585 -0.02868 -0.02330 53 5PZ -0.03639 -0.01710 -0.00439 -0.01486 -0.02389 54 6PX 0.00673 -0.00236 -0.00181 0.02145 0.00614 55 6PY 0.01408 0.00689 -0.01358 -0.02809 -0.01402 56 6PZ -0.01545 -0.01413 -0.00994 -0.00321 -0.00677 57 7D 0 0.36451 0.34559 0.03106 0.02428 0.11028 58 7D+1 0.11420 -0.03451 0.05609 -0.01941 -0.13651 59 7D-1 0.10753 -0.00096 -0.01680 0.34735 0.15143 60 7D+2 0.19202 0.11139 -0.06895 0.14677 0.08891 61 7D-2 -0.09965 0.19474 0.14761 0.21044 -0.05057 62 8D 0 0.11688 0.11275 0.00923 0.00779 0.03601 63 8D+1 0.03599 -0.01163 0.01809 -0.00710 -0.04469 64 8D-1 0.03573 -0.00052 -0.00518 0.11278 0.04976 65 8D+2 0.06338 0.03453 -0.02275 0.04819 0.03006 66 8D-2 -0.03358 0.06297 0.04866 0.06789 -0.01600 67 4 Cu 1S 0.00207 -0.00082 0.00182 0.00010 0.00106 68 2S -0.00727 -0.01043 -0.04990 -0.00207 0.00638 69 3S 0.09917 -0.04302 0.08975 0.01696 0.10748 70 4PX 0.00026 -0.00123 -0.00240 -0.00639 0.00219 71 4PY 0.00030 0.00598 -0.00146 -0.00526 -0.00337 72 4PZ -0.00130 0.00123 0.00282 0.00673 0.00325 73 5PX 0.01437 0.00222 0.00179 0.03287 -0.00064 74 5PY -0.00134 -0.01380 -0.00908 0.01808 0.01683 75 5PZ 0.00968 -0.00449 0.02264 -0.03802 -0.00793 76 6PX 0.03586 -0.00749 0.01236 0.03507 0.00271 77 6PY -0.00350 -0.01130 0.00591 0.00098 0.01614 78 6PZ -0.01003 0.00721 0.00817 -0.03913 0.00420 79 7D 0 0.17751 0.10731 -0.04694 0.12702 0.12611 80 7D+1 0.03610 0.01753 -0.14908 0.05599 0.11367 81 7D-1 0.07109 -0.04344 0.12103 -0.15010 -0.02119 82 7D+2 -0.07859 0.04976 0.16124 -0.09937 0.05159 83 7D-2 0.02140 0.11701 0.04494 -0.20862 -0.13974 84 8D 0 0.05664 0.03408 -0.01403 0.03976 0.03732 85 8D+1 0.01162 0.00548 -0.04591 0.01877 0.03707 86 8D-1 0.02280 -0.01362 0.03910 -0.04742 -0.00769 87 8D+2 -0.02474 0.01624 0.04960 -0.03233 0.01487 88 8D-2 0.00625 0.03943 0.01368 -0.06659 -0.04445 89 5 Cu 1S -0.00199 -0.00099 0.00185 -0.00012 0.00105 90 2S 0.00722 -0.00978 -0.04974 0.00246 0.00629 91 3S -0.09492 -0.05131 0.09109 -0.01802 0.10721 92 4PX -0.00111 -0.00194 -0.00336 0.00859 -0.00193 93 4PY -0.00085 0.00594 -0.00146 0.00537 -0.00346 94 4PZ -0.00028 0.00029 0.00102 -0.00335 -0.00315 95 5PX 0.00191 0.00576 -0.02050 -0.04720 0.00628 96 5PY 0.00337 -0.01343 -0.01042 -0.01900 0.01658 97 5PZ 0.01691 0.00212 -0.01035 0.01550 0.00292 98 6PX -0.02333 -0.01132 -0.00339 -0.04936 -0.00312 99 6PY 0.00487 -0.01101 0.00507 -0.00204 0.01544 100 6PZ 0.02789 0.00685 -0.01498 0.01621 -0.00497 101 7D 0 0.07232 0.03365 0.04107 0.08677 0.06808 102 7D+1 -0.17880 0.04696 -0.18313 -0.14472 0.13483 103 7D-1 0.05141 -0.07990 -0.08929 -0.25060 0.14679 104 7D+2 -0.08110 0.09337 0.12541 0.00096 0.07552 105 7D-2 0.03614 0.09992 -0.09482 -0.06010 -0.02756 106 8D 0 0.02278 0.01107 0.01255 0.02734 0.02181 107 8D+1 -0.05694 0.01472 -0.05602 -0.04657 0.04224 108 8D-1 0.01604 -0.02751 -0.02808 -0.07978 0.04691 109 8D+2 -0.02604 0.02999 0.03906 0.00154 0.02070 110 8D-2 0.01182 0.03254 -0.03093 -0.01867 -0.00814 111 6 Cu 1S -0.00004 0.00105 -0.00074 0.00000 -0.00021 112 2S 0.00081 -0.02310 0.00018 0.00022 -0.04150 113 3S -0.00201 0.06553 0.02747 -0.00049 0.01799 114 4PX -0.00733 0.00059 -0.00952 0.00076 -0.00138 115 4PY -0.00049 0.00540 0.00991 -0.00006 0.00550 116 4PZ -0.01105 -0.00109 0.00599 0.00108 0.00063 117 5PX 0.03284 -0.01712 0.03216 -0.00373 0.01349 118 5PY 0.00237 -0.02911 -0.04001 0.00020 -0.04412 119 5PZ 0.04859 0.01429 -0.02020 -0.00566 -0.00686 120 6PX 0.02273 -0.01176 0.03581 -0.00268 0.01690 121 6PY 0.00170 -0.01829 -0.02600 0.00014 -0.00951 122 6PZ 0.03386 0.00987 -0.02265 -0.00376 -0.01040 123 7D 0 -0.01354 0.29505 0.09027 -0.04391 0.04034 124 7D+1 -0.01266 0.24534 0.05882 0.01465 -0.01554 125 7D-1 0.09778 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0.05560 -0.02730 -0.00323 -0.02844 89 5 Cu 1S -0.00025 -0.00030 0.00029 -0.00052 -0.00149 90 2S 0.01742 0.01685 0.00628 0.01584 -0.02700 91 3S 0.01799 -0.00942 0.00314 -0.02376 -0.07427 92 4PX -0.00131 -0.00663 0.00759 0.00792 -0.00456 93 4PY -0.00682 0.00098 0.00305 -0.00369 0.00189 94 4PZ -0.00154 -0.00001 -0.00507 -0.00362 0.00625 95 5PX -0.00237 0.03437 -0.02993 -0.01945 0.03022 96 5PY 0.03566 -0.02645 -0.01687 0.00308 -0.01057 97 5PZ 0.00616 0.00534 0.02098 0.01568 -0.02264 98 6PX -0.04376 0.00954 -0.02358 -0.01279 -0.01158 99 6PY 0.02630 0.00380 -0.01353 -0.00415 0.00445 100 6PZ 0.00570 0.00164 0.00626 0.00790 0.00053 101 7D 0 0.06092 0.03138 0.14946 0.04492 -0.35121 102 7D+1 0.02701 0.15944 -0.26251 0.00209 -0.11893 103 7D-1 0.27658 -0.22761 -0.09564 -0.01680 -0.09241 104 7D+2 -0.07272 -0.07910 -0.15813 0.06628 -0.26421 105 7D-2 0.05424 -0.08473 -0.02794 -0.06132 0.08231 106 8D 0 0.01811 0.01001 0.04685 0.01407 -0.11166 107 8D+1 0.00914 0.04967 -0.08375 -0.00054 -0.03787 108 8D-1 0.08941 -0.07197 -0.03177 -0.00357 -0.02922 109 8D+2 -0.02134 -0.02606 -0.04939 0.02051 -0.08339 110 8D-2 0.01631 -0.02700 -0.00910 -0.02060 0.02693 111 6 Cu 1S 0.00000 -0.00116 0.00000 0.00004 0.00000 112 2S -0.00020 0.03073 0.00003 0.00288 -0.00021 113 3S -0.00020 -0.03105 0.00044 -0.03214 0.00030 114 4PX 0.00748 0.01781 -0.00330 -0.00726 -0.00034 115 4PY 0.00037 -0.00855 -0.00019 0.00119 -0.00002 116 4PZ 0.01155 -0.01125 -0.00519 0.00465 -0.00048 117 5PX -0.04038 -0.06361 0.01928 0.04655 0.00246 118 5PY -0.00210 0.04154 0.00114 -0.01815 -0.00011 119 5PZ -0.06255 0.03981 0.03036 -0.02954 0.00330 120 6PX -0.01554 -0.00053 0.01146 0.01271 0.00151 121 6PY -0.00058 0.01115 0.00063 -0.00852 0.00008 122 6PZ -0.02363 -0.00007 0.01788 -0.00787 0.00247 123 7D 0 0.25153 0.03181 -0.09471 0.07462 -0.08473 124 7D+1 -0.11794 0.23098 0.03715 -0.21202 0.04162 125 7D-1 -0.26159 0.09563 0.24472 -0.09247 0.02399 126 7D+2 -0.12902 -0.14143 0.03611 0.30746 0.05032 127 7D-2 -0.18032 -0.14513 0.16151 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0.02778 0.01236 0.02564 -0.11977 0.05043 111 6 Cu 1S 0.00016 -0.00001 -0.00001 0.00004 -0.00174 112 2S 0.02228 -0.00003 -0.00030 0.00097 -0.04658 113 3S -0.00016 -0.00053 -0.00058 0.00263 -0.11912 114 4PX -0.00569 -0.00163 -0.00185 0.00361 -0.00080 115 4PY 0.00177 -0.00005 -0.00007 0.00004 0.00787 116 4PZ 0.00360 -0.00246 -0.00293 0.00558 0.00043 117 5PX 0.02125 0.00921 0.01203 -0.00765 0.00684 118 5PY -0.00308 0.00044 0.00054 0.00017 -0.02985 119 5PZ -0.01351 0.01402 0.01876 -0.01170 -0.00383 120 6PX 0.01212 0.00270 0.00247 0.00424 0.00115 121 6PY -0.01341 0.00017 0.00026 0.00013 0.00321 122 6PZ -0.00726 0.00420 0.00407 0.00673 -0.00064 123 7D 0 -0.07818 0.13840 0.23958 0.16689 -0.05120 124 7D+1 -0.07721 -0.08320 -0.13080 -0.07882 -0.20537 125 7D-1 -0.03528 0.21872 0.14875 -0.04246 0.22323 126 7D+2 -0.07157 -0.09416 -0.14598 -0.09497 0.11495 127 7D-2 0.04256 0.13455 0.08391 -0.02366 -0.35333 128 8D 0 -0.02419 0.04375 0.07582 0.05325 -0.01603 129 8D+1 -0.02419 -0.02634 -0.04140 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-0.08352 13 7D 0 0.01784 0.06673 -0.02775 -0.04309 0.05648 14 7D+1 0.04450 -0.00536 0.01124 0.03516 -0.03656 15 7D-1 -0.04638 -0.04331 0.05785 -0.05876 0.15219 16 7D+2 -0.01378 0.11560 0.01172 -0.11245 -0.04171 17 7D-2 0.07355 0.07765 0.03829 0.08291 0.09581 18 8D 0 0.00429 0.02175 -0.00576 -0.00994 0.01025 19 8D+1 0.01570 -0.00062 0.00182 0.00790 -0.00684 20 8D-1 -0.01702 -0.01429 0.02198 -0.01254 0.03161 21 8D+2 -0.00842 0.03655 0.00174 -0.02560 -0.00780 22 8D-2 0.02662 0.02566 0.01439 0.01757 0.01995 23 2 Cu 1S 0.00205 0.00101 -0.00239 -0.00179 -0.00215 24 2S -0.21509 -0.08671 -0.24914 0.01836 -0.02282 25 3S 0.01469 -0.00886 -0.12612 -0.05098 -0.06327 26 4PX -0.00414 -0.00624 -0.00633 0.00147 -0.00004 27 4PY 0.00471 -0.01920 -0.00048 0.04432 0.02760 28 4PZ -0.01897 -0.00334 0.02766 0.00320 0.00516 29 5PX -0.03012 0.00131 -0.00645 0.01796 0.00993 30 5PY -0.01812 0.06156 0.00083 -0.12754 -0.08610 31 5PZ 0.04977 0.00632 -0.08265 -0.00279 -0.02356 32 6PX -0.02627 -0.00900 -0.01941 0.01974 0.00278 33 6PY 0.02940 0.01056 0.01992 -0.13817 -0.10039 34 6PZ 0.01215 0.00383 -0.00657 -0.04460 -0.00172 35 7D 0 0.06533 0.02607 -0.03934 -0.00041 0.01868 36 7D+1 0.11028 0.00683 -0.12899 -0.00737 -0.01026 37 7D-1 -0.00038 -0.01779 0.00151 -0.06966 0.03196 38 7D+2 -0.07614 0.04423 -0.01782 -0.01677 0.00934 39 7D-2 -0.02253 0.12933 0.00553 -0.05916 -0.03255 40 8D 0 0.02290 0.00872 -0.00904 0.00075 0.00542 41 8D+1 0.03905 0.00299 -0.04082 -0.00267 -0.00259 42 8D-1 -0.00027 -0.00432 0.00071 -0.02204 0.01019 43 8D+2 -0.02704 0.01387 -0.00701 -0.00362 0.00338 44 8D-2 -0.00661 0.04338 0.00213 -0.02128 -0.01025 45 3 Cu 1S 0.00205 0.00102 0.00238 -0.00179 0.00217 46 2S -0.21516 -0.08574 0.24962 0.01834 0.02259 47 3S 0.01439 -0.00843 0.12637 -0.05081 0.06468 48 4PX 0.01546 0.00119 0.02778 -0.00363 0.00555 49 4PY 0.00568 -0.01883 0.00165 0.04388 -0.02726 50 4PZ 0.01127 0.00795 0.00532 -0.00465 0.00326 51 5PX -0.05704 -0.00734 -0.07272 0.01357 -0.02817 52 5PY -0.01949 0.06112 -0.00503 -0.12727 0.08468 53 5PZ 0.00804 -0.00667 -0.03921 -0.00943 -0.00377 54 6PX -0.02262 -0.00753 0.00247 0.05312 -0.00640 55 6PY 0.02961 0.01047 -0.02106 -0.13681 0.10183 56 6PZ 0.01771 0.00605 -0.01944 0.00648 -0.00266 57 7D 0 -0.00236 0.03888 0.08474 -0.02317 0.00601 58 7D+1 0.14362 0.00537 0.10478 -0.00328 -0.00307 59 7D-1 0.02315 -0.10613 0.01560 0.08013 -0.01728 60 7D+2 -0.03839 0.04290 -0.00992 -0.01351 -0.02414 61 7D-2 -0.00455 0.07167 0.00305 0.03918 0.04075 62 8D 0 -0.00076 0.01285 0.02865 -0.00675 0.00104 63 8D+1 0.05077 0.00268 0.03045 -0.00135 -0.00094 64 8D-1 0.00699 -0.03628 0.00537 0.02781 -0.00548 65 8D+2 -0.01382 0.01365 -0.00480 -0.00257 -0.00733 66 8D-2 -0.00095 0.02252 0.00080 0.01145 0.01298 67 4 Cu 1S -0.00088 0.00123 0.00160 0.00065 0.00352 68 2S 0.08806 -0.00088 0.23548 0.05286 0.09733 69 3S -0.03005 0.06997 -0.03761 -0.00424 0.06255 70 4PX 0.02776 0.00742 -0.00470 0.00941 0.00818 71 4PY 0.00938 -0.05453 0.00552 -0.00039 -0.02490 72 4PZ -0.03442 -0.00353 0.02873 -0.01145 0.00912 73 5PX -0.07791 -0.00937 -0.00584 -0.04243 -0.03426 74 5PY -0.02197 0.12329 -0.01182 0.00744 0.05548 75 5PZ 0.08396 0.01833 -0.08478 0.03054 -0.04144 76 6PX -0.04487 0.00088 -0.06296 0.05373 -0.10237 77 6PY -0.02382 0.01339 -0.02466 0.09381 0.07148 78 6PZ 0.03103 0.01909 -0.02789 -0.09410 0.04754 79 7D 0 -0.10425 0.01067 0.03333 -0.02807 -0.00315 80 7D+1 -0.05508 -0.00861 0.12733 0.00705 0.01497 81 7D-1 0.08157 -0.17768 -0.00687 -0.05758 0.02736 82 7D+2 0.17710 0.05725 0.01597 -0.02283 -0.00878 83 7D-2 -0.00210 -0.09766 0.02115 0.07037 -0.02310 84 8D 0 -0.03603 0.00294 0.01050 -0.00806 -0.00137 85 8D+1 -0.01923 -0.00343 0.04140 0.00207 0.00367 86 8D-1 0.02674 -0.05873 -0.00325 -0.01712 0.01031 87 8D+2 0.05898 0.01772 0.00588 -0.00779 -0.00269 88 8D-2 0.00002 -0.03462 0.00692 0.02167 -0.00551 89 5 Cu 1S -0.00088 0.00122 -0.00159 0.00064 -0.00357 90 2S 0.08807 -0.00150 -0.23555 0.05245 -0.09894 91 3S -0.03018 0.06984 0.03646 -0.00421 -0.06379 92 4PX 0.04236 0.00797 0.02825 0.01434 0.00411 93 4PY 0.01012 -0.05439 -0.00408 0.00005 0.02551 94 4PZ -0.01178 -0.00271 0.00756 -0.00389 0.01008 95 5PX -0.10763 -0.02450 -0.07536 -0.04553 -0.02173 96 5PY -0.02347 0.12244 0.00714 0.00679 -0.05837 97 5PZ 0.03814 -0.00487 -0.04016 0.02582 -0.04610 98 6PX -0.04585 -0.01736 -0.00054 0.10495 0.08526 99 6PY -0.02385 0.01258 0.02150 0.09553 -0.07338 100 6PZ 0.02948 -0.00933 -0.06967 -0.01568 -0.07093 101 7D 0 0.12121 0.01940 -0.08590 -0.00145 -0.00310 102 7D+1 -0.16564 -0.03137 -0.10030 -0.00752 -0.01254 103 7D-1 -0.02422 0.16483 0.00652 -0.04300 -0.01035 104 7D+2 0.05389 0.02897 0.01424 -0.03890 0.01224 105 7D-2 -0.08020 0.12332 -0.01914 0.07867 0.03466 106 8D 0 0.04018 0.00514 -0.02851 -0.00117 -0.00067 107 8D+1 -0.05662 -0.01070 -0.03209 -0.00170 -0.00310 108 8D-1 -0.00865 0.05648 0.00173 -0.01351 -0.00095 109 8D+2 0.01732 0.00863 0.00452 -0.01192 0.00353 110 8D-2 -0.02613 0.03971 -0.00717 0.02370 0.01176 111 6 Cu 1S 0.00100 -0.00040 0.00000 -0.00580 0.00001 112 2S -0.12146 0.20778 -0.00059 -0.24286 0.00035 113 3S 0.04215 -0.04049 0.00010 -0.04457 -0.00060 114 4PX 0.02845 0.02860 0.02398 0.02435 0.02011 115 4PY -0.01644 -0.02295 0.00126 0.01121 0.00088 116 4PZ -0.01794 -0.01769 0.03705 -0.01606 0.03091 117 5PX -0.08156 -0.06372 -0.06271 -0.10870 -0.06002 118 5PY 0.02716 0.08082 -0.00333 -0.05814 -0.00242 119 5PZ 0.05207 0.03843 -0.09676 0.07210 -0.09240 120 6PX -0.04239 0.01879 -0.01651 0.04848 0.01839 121 6PY -0.00406 0.02769 -0.00100 -0.09762 0.00104 122 6PZ 0.02768 -0.01321 -0.02570 -0.02868 0.02918 123 7D 0 0.01221 -0.03115 0.01516 0.01790 0.01973 124 7D+1 0.11128 0.06573 -0.00055 0.02568 -0.00906 125 7D-1 0.07089 -0.01146 -0.14394 0.00392 -0.01950 126 7D+2 -0.07055 -0.11400 0.00095 0.00822 -0.01002 127 7D-2 -0.10749 0.01065 -0.09390 -0.00336 -0.01322 128 8D 0 0.00350 -0.01156 0.00624 0.00708 0.00618 129 8D+1 0.03882 0.02056 -0.00080 0.00970 -0.00287 130 8D-1 0.02394 -0.00467 -0.04782 0.00181 -0.00552 131 8D+2 -0.02601 -0.03891 -0.00038 0.00367 -0.00318 132 8D-2 -0.03643 0.00464 -0.03126 -0.00169 -0.00376 133 7 Cu 1S -0.00017 -0.00041 0.00000 -0.00104 -0.00002 134 2S 0.27141 -0.20543 0.00055 -0.08000 -0.00038 135 3S 0.04088 -0.11272 0.00029 -0.01164 -0.00036 136 4PX -0.00407 0.01634 0.01407 0.00759 -0.00276 137 4PY -0.00928 -0.01013 0.00073 -0.03386 0.00009 138 4PZ 0.00296 -0.01023 0.02175 -0.00385 -0.00394 139 5PX -0.02075 -0.02654 -0.04464 0.00753 0.00083 140 5PY 0.00443 0.03374 -0.00233 0.11007 -0.00079 141 5PZ 0.01333 0.01597 -0.06872 -0.00850 -0.00008 142 6PX 0.00483 -0.00123 0.00546 -0.05677 0.04301 143 6PY -0.04100 0.01240 0.00030 0.17742 0.00126 144 6PZ -0.00178 0.00038 0.00837 0.03121 0.06481 145 7D 0 0.01475 0.04341 -0.08911 -0.00351 0.02663 146 7D+1 -0.03531 -0.03974 0.04347 -0.03198 -0.01466 147 7D-1 -0.02487 0.00724 0.04494 0.02259 0.02716 148 7D+2 0.05422 0.11122 0.04807 0.02464 -0.01727 149 7D-2 0.04142 -0.00275 0.03275 -0.03465 0.01697 150 8D 0 0.00474 0.01331 -0.02934 -0.00032 0.00783 151 8D+1 -0.01500 -0.01228 0.01429 -0.00932 -0.00427 152 8D-1 -0.01016 0.00518 0.01550 0.00911 0.00716 153 8D+2 0.02041 0.03455 0.01579 0.00867 -0.00505 154 8D-2 0.01666 -0.00536 0.01124 -0.01385 0.00445 155 8 Cu 1S -0.00039 0.00062 0.00000 0.00343 0.00005 156 2S 0.13318 0.33171 -0.00039 0.13125 0.00100 157 3S -0.01347 0.08669 0.00005 0.05147 0.00092 158 4PX 0.00776 -0.01617 0.01164 0.02116 0.01757 159 4PY 0.01415 -0.00273 0.00063 0.01024 0.00075 160 4PZ -0.00553 0.01060 0.01790 -0.01398 0.02722 161 5PX -0.03666 0.01679 -0.03785 -0.10558 -0.06222 162 5PY -0.02226 0.04149 -0.00208 -0.00874 -0.00268 163 5PZ 0.02456 -0.01246 -0.05823 0.06849 -0.09628 164 6PX -0.01082 -0.00715 0.00395 -0.01252 0.01037 165 6PY 0.00020 0.02806 0.00016 0.04642 0.00086 166 6PZ 0.00698 0.00370 0.00588 0.00694 0.01573 167 7D 0 0.03992 -0.03475 -0.06588 0.00168 -0.03059 168 7D+1 -0.07308 0.03511 0.03753 -0.03754 0.01801 169 7D-1 0.04623 0.00601 -0.06777 -0.00391 -0.03884 170 7D+2 0.13885 -0.09030 0.04274 0.03636 0.02009 171 7D-2 -0.06298 -0.01643 -0.04099 0.00666 -0.02382 172 8D 0 0.01236 -0.01166 -0.02123 0.00116 -0.00904 173 8D+1 -0.02773 0.00932 0.01213 -0.01260 0.00528 174 8D-1 0.01585 0.00500 -0.02243 -0.00004 -0.01088 175 8D+2 0.04774 -0.02780 0.01383 0.01335 0.00588 176 8D-2 -0.02178 -0.00999 -0.01357 0.00039 -0.00667 177 9 C 1S -0.00475 -0.03086 0.00008 0.00735 0.00016 178 2S 0.01023 0.07466 -0.00018 -0.01674 -0.00039 179 3S 0.02421 0.11957 -0.00033 -0.03570 -0.00098 180 4PX -0.05665 -0.01341 -0.05825 0.31892 0.29345 181 4PY -0.01322 0.08402 -0.00344 0.13155 0.01542 182 4PZ 0.03715 0.00501 -0.08993 -0.20980 0.45584 183 5PX -0.02368 -0.00238 -0.02912 0.17197 0.16882 184 5PY -0.00605 0.02422 -0.00165 0.06413 0.00916 185 5PZ 0.01554 0.00037 -0.04492 -0.11288 0.26248 186 10 O 1S 0.00098 0.00597 -0.00003 -0.00150 -0.00004 187 2S -0.00322 -0.02039 0.00009 0.00563 0.00009 188 3S -0.00296 -0.01324 0.00011 0.00137 0.00032 189 4PX 0.06482 0.00366 0.05769 -0.24297 -0.21252 190 4PY 0.02055 -0.05553 0.00343 -0.10218 -0.01123 191 4PZ -0.04270 0.00033 0.08907 0.15990 -0.33019 192 5PX 0.03941 -0.00270 0.03822 -0.16966 -0.15661 193 5PY 0.01493 -0.02093 0.00222 -0.07497 -0.00835 194 5PZ -0.02605 0.00290 0.05897 0.11178 -0.24338 86 87 88 89 90 V V V V V EIGENVALUES -- -0.08452 -0.06897 -0.06161 -0.04555 -0.04066 1 1 Cu 1S -0.00340 0.00001 0.00210 0.00816 0.00033 2 2S -0.15104 0.00028 0.06944 0.24949 0.02728 3 3S 0.01422 0.00098 0.13139 -0.00445 0.10858 4 4PX -0.01359 0.00545 0.00958 0.00802 0.00660 5 4PY 0.02403 0.00019 0.00047 -0.02876 0.00399 6 4PZ 0.00792 0.00830 -0.00611 -0.00403 -0.00433 7 5PX 0.03469 -0.02096 -0.06722 -0.04114 -0.01881 8 5PY -0.07076 -0.00042 0.04637 0.07181 0.04440 9 5PZ -0.01974 -0.03163 0.04149 0.02347 0.01053 10 6PX -0.03524 0.01199 0.03327 -0.13386 0.02113 11 6PY -0.05103 0.00076 0.04400 0.07216 -0.02339 12 6PZ 0.02487 0.01844 -0.02328 0.08434 -0.01283 13 7D 0 -0.00877 0.06355 -0.01861 -0.02048 -0.06183 14 7D+1 0.05845 -0.03129 -0.06011 0.03738 -0.03399 15 7D-1 0.00914 -0.02671 0.07054 0.03118 -0.01301 16 7D+2 -0.06612 -0.03497 0.02969 -0.06469 -0.07792 17 7D-2 -0.01606 -0.02035 -0.11126 -0.05203 0.00976 18 8D 0 -0.00085 0.01360 -0.00598 -0.00787 -0.01449 19 8D+1 0.01514 -0.00672 -0.01226 0.00533 -0.00925 20 8D-1 0.00146 -0.00536 0.01534 0.00968 -0.00181 21 8D+2 -0.01478 -0.00751 0.00239 -0.01714 -0.01697 22 8D-2 -0.00253 -0.00413 -0.02454 -0.01632 0.00040 23 2 Cu 1S 0.00661 0.00995 0.00724 -0.00403 0.00048 24 2S 0.09787 0.24979 0.11255 -0.03909 -0.02512 25 3S 0.12931 0.20617 0.17691 -0.02123 0.04429 26 4PX -0.04430 -0.03132 -0.02408 0.02335 -0.00880 27 4PY -0.00982 -0.00529 0.02578 0.02666 0.01092 28 4PZ 0.02946 -0.00593 -0.00705 0.03182 -0.06064 29 5PX 0.15885 0.18899 0.10568 -0.10908 0.03113 30 5PY 0.03066 0.00743 -0.09884 -0.08754 -0.03640 31 5PZ -0.10609 0.01115 0.01960 -0.12412 0.22116 32 6PX 0.08923 0.10369 0.07462 -0.09268 0.04684 33 6PY 0.00115 0.00620 0.00931 -0.09846 -0.07111 34 6PZ -0.04737 0.05289 0.03163 -0.04836 0.17256 35 7D 0 -0.04655 0.04051 -0.03563 0.02927 0.00126 36 7D+1 -0.02031 -0.00862 0.01036 -0.02400 0.02894 37 7D-1 0.01736 -0.00289 -0.02169 -0.00768 -0.01209 38 7D+2 0.05564 0.00540 -0.01519 0.00640 0.01395 39 7D-2 0.00959 0.00549 -0.03073 -0.04127 -0.01522 40 8D 0 -0.01384 0.00740 -0.00813 0.00582 0.00083 41 8D+1 -0.00668 -0.00230 0.00353 -0.00844 0.01059 42 8D-1 0.00589 -0.00134 -0.00701 -0.00313 -0.00343 43 8D+2 0.01822 0.00189 -0.00344 -0.00102 0.00305 44 8D-2 0.00303 0.00175 -0.00893 -0.01357 -0.00573 45 3 Cu 1S 0.00662 -0.00994 0.00726 -0.00403 0.00048 46 2S 0.09793 -0.24940 0.11326 -0.03875 -0.02518 47 3S 0.12924 -0.20606 0.17637 -0.02191 0.04495 48 4PX -0.04463 0.00706 -0.00421 -0.02038 0.05149 49 4PY -0.00992 0.00417 0.02688 0.02476 0.01403 50 4PZ 0.02896 -0.03128 0.02375 -0.03538 0.03204 51 5PX 0.16051 -0.06614 0.02861 0.07185 -0.18827 52 5PY 0.03097 -0.00159 -0.10317 -0.07966 -0.04770 53 5PZ -0.10334 0.17749 -0.10071 0.15340 -0.11595 54 6PX 0.07984 0.00656 0.00126 0.00927 -0.13700 55 6PY 0.00053 -0.00032 0.00610 -0.09440 -0.08084 56 6PZ -0.06233 0.11642 -0.08190 0.10798 -0.10950 57 7D 0 0.04013 0.01147 0.00174 -0.02154 0.02684 58 7D+1 -0.06333 -0.01816 -0.01161 -0.00042 0.01433 59 7D-1 -0.01431 0.00274 0.03506 0.04080 0.02133 60 7D+2 0.00778 -0.03545 -0.04021 0.03252 -0.00297 61 7D-2 -0.01429 -0.00790 0.00431 -0.00815 0.00525 62 8D 0 0.01276 0.00186 0.00097 -0.00871 0.00827 63 8D+1 -0.01986 -0.00247 -0.00201 -0.00182 0.00630 64 8D-1 -0.00463 0.00086 0.01063 0.01329 0.00742 65 8D+2 0.00360 -0.00723 -0.00977 0.00629 -0.00194 66 8D-2 -0.00482 -0.00251 0.00208 -0.00245 0.00095 67 4 Cu 1S -0.00033 0.00683 0.00008 -0.00849 0.00356 68 2S -0.13972 0.19919 -0.02895 -0.16907 0.00127 69 3S 0.19756 -0.03077 -0.05540 -0.16875 0.15396 70 4PX 0.03651 0.04006 0.01079 -0.03188 0.00946 71 4PY -0.00165 0.00660 0.00658 0.02213 0.01394 72 4PZ -0.00454 -0.00714 0.01531 -0.01641 0.05953 73 5PX -0.08814 -0.20096 -0.04777 0.11817 -0.03636 74 5PY -0.00904 -0.01074 0.00734 -0.03841 -0.04389 75 5PZ 0.05436 0.01078 -0.06583 0.09833 -0.20875 76 6PX 0.04609 -0.03287 -0.06373 0.09400 -0.14169 77 6PY -0.00167 0.00082 -0.05417 0.03193 0.02680 78 6PZ -0.01630 -0.10821 0.00345 0.08729 -0.06924 79 7D 0 -0.01925 0.06350 -0.00378 0.07441 0.01612 80 7D+1 0.07482 -0.01001 0.01122 -0.02047 -0.00501 81 7D-1 0.02032 0.00537 -0.03465 0.01739 0.00918 82 7D+2 0.00284 0.01546 0.01710 0.03929 0.04176 83 7D-2 -0.03365 -0.00171 0.07558 0.04234 0.00404 84 8D 0 -0.00551 0.01806 0.00038 0.02018 0.00406 85 8D+1 0.02183 -0.00234 0.00261 -0.00650 -0.00173 86 8D-1 0.00568 -0.00008 -0.00754 0.00617 0.00260 87 8D+2 -0.00149 0.00365 0.00554 0.00828 0.01444 88 8D-2 -0.01052 -0.00054 0.02105 0.01396 0.00161 89 5 Cu 1S -0.00034 -0.00686 0.00015 -0.00846 0.00357 90 2S -0.13946 -0.19998 -0.02752 -0.16841 0.00126 91 3S 0.19560 0.02777 -0.05475 -0.17107 0.15515 92 4PX 0.01903 -0.02263 -0.00973 0.00144 -0.05099 93 4PY -0.00243 -0.00565 0.00541 0.02328 0.01072 94 4PZ -0.03139 0.03404 -0.01656 0.03453 -0.03337 95 5PX -0.08493 0.09113 0.04007 -0.04068 0.17728 96 5PY -0.00925 0.00508 0.01192 -0.04484 -0.03262 97 5PZ 0.05888 -0.17979 0.07092 -0.14501 0.11943 98 6PX 0.03299 -0.08472 -0.02805 -0.04218 0.00639 99 6PY -0.00254 -0.00767 -0.05107 0.02466 0.03464 100 6PZ -0.03470 -0.07399 0.06042 -0.12176 0.15527 101 7D 0 0.05321 0.01129 0.02492 0.00002 0.02344 102 7D+1 0.03731 -0.02825 -0.00238 0.02079 -0.00793 103 7D-1 0.02611 -0.00244 -0.05286 -0.04130 -0.00400 104 7D+2 -0.03910 -0.05862 0.00188 0.08613 0.03833 105 7D-2 -0.03281 0.00104 0.06231 0.00713 -0.00477 106 8D 0 0.01374 0.00345 0.00686 -0.00211 0.00848 107 8D+1 0.01178 -0.00856 -0.00025 0.00600 -0.00371 108 8D-1 0.00821 -0.00137 -0.01551 -0.01431 -0.00140 109 8D+2 -0.01271 -0.01593 0.00235 0.02248 0.01213 110 8D-2 -0.00965 -0.00114 0.01552 0.00152 -0.00116 111 6 Cu 1S 0.00342 0.00000 -0.00677 0.00485 0.00397 112 2S -0.00197 -0.00035 -0.23649 0.07420 -0.00042 113 3S 0.13854 0.00021 0.00669 -0.05706 0.24932 114 4PX -0.03226 -0.00803 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0.25091 -0.00004 -0.14413 0.07811 0.00470 135 3S 0.18013 -0.00038 -0.20398 0.02143 0.16617 136 4PX 0.04702 0.03149 -0.01752 -0.02085 -0.00126 137 4PY 0.01285 0.00160 0.00310 0.03788 0.04443 138 4PZ -0.03102 0.04859 0.01118 0.01233 -0.00051 139 5PX -0.21191 -0.12200 0.07847 0.05641 0.02098 140 5PY -0.08671 -0.00626 0.01649 -0.18003 -0.14586 141 5PZ 0.14077 -0.18797 -0.05112 -0.03064 -0.00936 142 6PX -0.11898 -0.06142 0.06578 0.00665 -0.00452 143 6PY -0.02820 -0.00305 -0.03261 -0.05128 -0.11391 144 6PZ 0.07809 -0.09459 -0.04167 -0.00304 0.00685 145 7D 0 -0.00417 -0.02649 0.00025 0.01061 -0.03107 146 7D+1 -0.04101 0.01060 0.00875 0.05446 -0.01942 147 7D-1 -0.01781 0.06217 -0.01744 -0.00332 -0.01093 148 7D+2 0.02708 0.01118 -0.00921 -0.03012 -0.03736 149 7D-2 0.02708 0.04136 0.02631 0.00601 0.01167 150 8D 0 -0.00175 -0.00814 -0.00134 0.00136 -0.00855 151 8D+1 -0.01449 0.00331 0.00389 0.01539 -0.00278 152 8D-1 -0.00557 0.01807 -0.00465 -0.00128 -0.00431 153 8D+2 0.00916 0.00349 -0.00625 -0.01138 -0.01269 154 8D-2 0.00838 0.01203 0.00674 0.00194 0.00518 155 8 Cu 1S 0.00427 0.00004 0.01121 0.00843 0.00140 156 2S 0.06359 0.00083 0.19895 0.15367 -0.02859 157 3S -0.02089 0.00179 0.33951 0.21066 0.06803 158 4PX 0.02555 0.02012 0.03587 -0.00129 -0.01718 159 4PY -0.01250 0.00104 -0.02483 -0.05827 -0.05025 160 4PZ -0.01609 0.03074 -0.02261 0.00231 0.01293 161 5PX -0.09656 -0.08177 -0.16545 -0.02555 0.07715 162 5PY 0.06792 -0.00416 0.09278 0.26051 0.15353 163 5PZ 0.06026 -0.12505 0.10496 0.00964 -0.05567 164 6PX -0.08409 -0.03475 -0.08129 -0.01944 0.06418 165 6PY 0.01000 -0.00198 0.08088 0.18863 0.18993 166 6PZ 0.05397 -0.05281 0.04967 0.00743 -0.04799 167 7D 0 -0.00531 0.01474 -0.01369 0.01694 -0.02480 168 7D+1 -0.01456 -0.00435 -0.03267 0.04744 0.00042 169 7D-1 0.03330 -0.06174 -0.00050 0.00685 0.01143 170 7D+2 0.00788 -0.00408 0.00544 -0.01305 -0.04202 171 7D-2 -0.05193 -0.04057 -0.00085 -0.00745 -0.02230 172 8D 0 -0.00194 0.00374 -0.00491 0.00308 -0.00802 173 8D+1 -0.00593 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0.04287 0.03952 -0.02028 18 8D 0 0.00934 -0.00425 0.00079 -0.00058 -0.00648 19 8D+1 -0.00572 0.01050 -0.00071 -0.00060 -0.00521 20 8D-1 0.01931 -0.00915 -0.00347 0.01750 0.00474 21 8D+2 -0.00658 -0.01765 0.00165 -0.00085 -0.00599 22 8D-2 0.01223 0.01310 0.00542 0.01133 -0.00849 23 2 Cu 1S -0.00384 0.00155 -0.00317 0.00546 0.00109 24 2S -0.04785 -0.08113 -0.00662 -0.04297 0.03856 25 3S -0.09626 -0.10753 -0.07284 -0.09212 0.01334 26 4PX 0.00716 -0.04252 0.01791 -0.05144 -0.00873 27 4PY -0.03688 0.00466 -0.02755 0.00408 0.04026 28 4PZ 0.00672 0.00077 0.00138 0.02056 -0.00340 29 5PX -0.03982 0.18512 -0.09900 0.23913 0.03151 30 5PY 0.13918 -0.00571 0.14251 -0.01780 -0.10539 31 5PZ -0.03016 -0.02726 0.01009 -0.04756 0.02057 32 6PX -0.04832 0.31918 -0.20025 0.61029 -0.10470 33 6PY 0.09133 -0.01548 0.14939 -0.03762 -0.23668 34 6PZ -0.03486 -0.03207 0.01656 0.06505 0.05161 35 7D 0 0.01406 0.01071 -0.00731 0.01061 -0.00569 36 7D+1 -0.00289 0.03002 -0.00820 -0.04845 -0.00569 37 7D-1 -0.03937 0.00963 0.03518 0.00200 -0.03620 38 7D+2 0.01977 0.00382 0.01974 -0.01323 0.01272 39 7D-2 0.02362 -0.02150 -0.03586 0.00061 -0.02225 40 8D 0 0.00429 0.00315 -0.00326 0.00211 -0.00130 41 8D+1 -0.00039 0.00936 -0.00319 -0.01493 -0.00055 42 8D-1 -0.01013 0.00149 0.00708 0.00067 -0.01006 43 8D+2 0.00532 0.00061 0.00616 -0.00311 0.00577 44 8D-2 0.00645 -0.00608 -0.00814 0.00009 -0.01143 45 3 Cu 1S 0.00386 0.00154 -0.00317 -0.00547 0.00109 46 2S 0.04772 -0.08125 -0.00657 0.04275 0.03785 47 3S 0.09654 -0.10737 -0.07339 0.09218 0.00916 48 4PX 0.00206 -0.01822 0.00684 0.03967 -0.00177 49 4PY 0.03728 0.00577 -0.02808 -0.00441 0.04053 50 4PZ 0.00783 0.03833 -0.01566 -0.03849 0.00755 51 5PX -0.00696 0.10058 -0.05356 -0.14074 -0.00247 52 5PY -0.14138 -0.00951 0.14455 0.02183 -0.10673 53 5PZ -0.04306 -0.15785 0.07959 0.19854 -0.03287 54 6PX -0.00881 0.15964 -0.10096 -0.18909 -0.08157 55 6PY -0.09399 -0.02338 0.15447 0.05777 -0.23295 56 6PZ -0.05452 -0.27817 0.16911 0.58270 0.08287 57 7D 0 -0.00901 0.01802 0.00934 0.04324 0.00407 58 7D+1 0.00213 0.02575 -0.01587 0.02045 -0.01444 59 7D-1 0.00402 0.01792 0.01921 0.00487 0.03531 60 7D+2 -0.02016 -0.00086 0.01128 -0.01818 0.00255 61 7D-2 -0.04673 -0.01631 -0.04686 0.00148 0.02367 62 8D 0 -0.00255 0.00523 0.00286 0.01234 0.00295 63 8D+1 -0.00003 0.00806 -0.00619 0.00739 -0.00402 64 8D-1 0.00130 0.00558 0.00472 0.00140 0.01482 65 8D+2 -0.00568 -0.00086 0.00282 -0.00531 0.00174 66 8D-2 -0.01223 -0.00349 -0.00991 0.00061 0.00451 67 4 Cu 1S 0.00109 -0.00011 0.00203 -0.00004 0.00039 68 2S 0.00690 0.03481 0.00689 0.11306 -0.03280 69 3S 0.09862 0.13522 -0.04582 0.49911 -0.62856 70 4PX 0.00707 0.01940 0.01546 -0.03817 0.01228 71 4PY 0.05665 0.02239 0.03578 0.00900 -0.00395 72 4PZ -0.00201 -0.03830 0.01491 0.02693 0.00425 73 5PX -0.00545 0.01501 -0.08132 0.17358 -0.05020 74 5PY -0.21801 -0.05030 -0.06816 -0.03798 0.06419 75 5PZ -0.00254 0.07318 -0.04250 -0.04569 -0.02907 76 6PX -0.03445 0.00757 -0.09870 0.36184 0.05675 77 6PY 0.14366 -0.03677 -0.00995 -0.08047 0.04839 78 6PZ -0.00018 0.09783 -0.08882 -0.07775 0.05019 79 7D 0 -0.00875 -0.03485 -0.00795 -0.00934 -0.00436 80 7D+1 0.00058 -0.02453 0.02260 0.03327 0.01796 81 7D-1 -0.03538 0.03198 0.04743 -0.00529 -0.00769 82 7D+2 -0.00792 0.05753 -0.03318 0.00672 0.00675 83 7D-2 -0.01953 0.01242 0.03063 -0.00032 0.00284 84 8D 0 -0.00165 -0.01172 -0.00275 -0.00368 -0.00109 85 8D+1 -0.00104 -0.00673 0.00798 0.01069 0.00566 86 8D-1 -0.01275 0.01021 0.01532 -0.00231 -0.00237 87 8D+2 -0.00187 0.01847 -0.00981 0.00159 0.00325 88 8D-2 -0.00604 0.00392 0.00928 0.00068 0.00333 89 5 Cu 1S -0.00104 -0.00012 0.00205 0.00008 0.00041 90 2S -0.00621 0.03463 0.00708 -0.11286 -0.03196 91 3S -0.09839 0.13589 -0.04522 -0.49806 -0.62055 92 4PX -0.00287 0.04207 -0.00841 0.04044 0.00113 93 4PY -0.05666 0.02360 0.03459 -0.00892 -0.00441 94 4PZ 0.00800 -0.00315 -0.02191 -0.02386 -0.01272 95 5PX -0.00665 -0.05899 0.00787 -0.11370 0.00435 96 5PY 0.21797 -0.05433 -0.06419 0.04106 0.06611 97 5PZ -0.01516 -0.04139 0.09504 0.13951 0.05382 98 6PX 0.01877 -0.08411 0.04010 -0.21983 -0.02510 99 6PY -0.14296 -0.04092 -0.00008 0.08836 0.04675 100 6PZ -0.02385 -0.04569 0.12799 0.29778 -0.07371 101 7D 0 0.00589 0.03648 -0.00357 -0.02813 0.01750 102 7D+1 0.00425 -0.05836 0.02520 -0.01351 0.00635 103 7D-1 -0.03079 -0.02236 -0.04834 -0.00439 0.00193 104 7D+2 0.01360 0.01994 -0.02936 0.01562 -0.00657 105 7D-2 -0.02336 -0.02572 -0.03169 -0.00429 0.00810 106 8D 0 0.00252 0.01259 -0.00005 -0.00883 0.00643 107 8D+1 0.00177 -0.01834 0.00814 -0.00411 0.00179 108 8D-1 -0.01024 -0.00706 -0.01496 -0.00085 -0.00149 109 8D+2 0.00281 0.00558 -0.00936 0.00585 -0.00117 110 8D-2 -0.00892 -0.00827 -0.01049 -0.00220 0.00356 111 6 Cu 1S 0.00000 0.00388 0.00279 0.00001 0.00275 112 2S -0.00001 -0.02451 -0.03751 -0.00010 -0.01909 113 3S -0.00042 -0.14292 -0.05598 -0.00082 -0.49487 114 4PX -0.03398 -0.00087 -0.05991 0.01654 0.02604 115 4PY -0.00176 -0.05002 0.00062 0.00064 -0.04259 116 4PZ -0.05227 0.00226 0.03891 0.02539 -0.01547 117 5PX 0.11806 0.08416 0.19527 -0.02909 -0.10774 118 5PY 0.00597 0.20789 0.04661 -0.00075 0.23038 119 5PZ 0.18148 -0.06168 -0.12853 -0.04482 0.06199 120 6PX 0.11092 0.16804 0.29701 -0.02795 -0.07031 121 6PY 0.00558 0.24019 0.10459 0.00011 0.35335 122 6PZ 0.17068 -0.11745 -0.19652 -0.04329 0.03470 123 7D 0 -0.03152 0.00542 -0.00225 0.00881 0.01007 124 7D+1 0.01645 0.03687 -0.02762 -0.00133 -0.00144 125 7D-1 -0.00646 0.01734 -0.00003 -0.06050 -0.00676 126 7D+2 0.01829 -0.02162 0.02069 -0.00109 0.01775 127 7D-2 -0.00300 -0.02594 0.00004 -0.03946 0.01253 128 8D 0 -0.00931 0.00119 -0.00070 0.00169 0.00262 129 8D+1 0.00480 0.01199 -0.00827 0.00014 0.00034 130 8D-1 -0.00052 0.00492 -0.00062 -0.01913 -0.00298 131 8D+2 0.00531 -0.00811 0.00606 0.00028 0.00383 132 8D-2 0.00002 -0.00743 0.00093 -0.01242 0.00514 133 7 Cu 1S -0.00001 -0.00509 -0.00455 -0.00002 0.00217 134 2S -0.00021 0.05687 -0.01799 -0.00019 0.04913 135 3S 0.00036 0.11241 -0.15543 -0.00005 0.26430 136 4PX 0.02953 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22 8D-2 -0.00438 -0.00115 -0.00023 0.00093 0.00316 23 2 Cu 1S -0.00087 0.00118 -0.00189 -0.00211 -0.00068 24 2S 0.00761 0.13739 -0.07890 0.05134 0.00850 25 3S 0.37832 1.78723 -1.24002 1.30175 -0.17075 26 4PX -0.00231 0.00081 0.00128 -0.01636 -0.02051 27 4PY 0.01664 0.00429 -0.00204 0.00058 -0.00467 28 4PZ -0.01135 -0.00252 0.00095 -0.00186 -0.03931 29 5PX -0.02454 -0.17279 0.09090 0.01030 0.09040 30 5PY -0.07600 -0.01226 -0.03478 -0.00867 0.02040 31 5PZ 0.05171 -0.00047 0.04346 0.00399 0.20930 32 6PX -0.21657 -1.08845 0.47876 -0.01715 -0.31595 33 6PY 0.16000 -0.00626 -0.40044 0.50739 -0.14302 34 6PZ 0.38853 -0.34668 -0.40487 0.60264 -1.27645 35 7D 0 0.01028 0.00759 0.01969 -0.01673 -0.01539 36 7D+1 -0.01856 -0.00044 -0.00187 -0.00522 0.06117 37 7D-1 0.01082 0.00516 0.02253 -0.00669 0.00776 38 7D+2 0.02342 0.02392 0.01675 -0.02208 0.00159 39 7D-2 -0.03795 -0.00112 0.01419 -0.01559 0.00873 40 8D 0 -0.00107 -0.00054 0.01228 -0.00351 -0.00550 41 8D+1 -0.00164 -0.00146 -0.00501 -0.00234 0.01491 42 8D-1 0.00262 0.00163 0.00675 -0.00011 0.00135 43 8D+2 0.00437 0.01415 0.00303 -0.00076 0.00278 44 8D-2 -0.00819 -0.00189 0.00446 -0.00357 0.00291 45 3 Cu 1S -0.00088 -0.00111 -0.00189 0.00212 -0.00069 46 2S 0.00718 -0.13457 -0.08363 -0.05130 0.00826 47 3S 0.37412 -1.74202 -1.29938 -1.29832 -0.17631 48 4PX 0.00881 -0.00258 -0.00037 0.00508 0.02768 49 4PY 0.01707 -0.00441 -0.00233 -0.00124 -0.00250 50 4PZ 0.00605 -0.00007 -0.00153 -0.01579 0.03481 51 5PX -0.05415 0.06971 0.00047 -0.00092 -0.15500 52 5PY -0.07688 0.00899 -0.03852 0.00929 0.00958 53 5PZ 0.00393 -0.15478 -0.10322 0.01151 -0.16827 54 6PX -0.44541 0.10741 0.58638 0.56430 1.04885 55 6PY 0.14743 -0.03453 -0.39890 -0.47788 -0.09391 56 6PZ 0.02843 -1.12515 -0.28808 0.24572 0.81540 57 7D 0 -0.00017 -0.01543 0.00719 0.01603 0.04524 58 7D+1 -0.01425 0.00383 0.00663 0.00642 0.03097 59 7D-1 0.03122 -0.00041 -0.02024 -0.01445 -0.00848 60 7D+2 0.02797 -0.02080 0.02593 0.02386 -0.03221 61 7D-2 -0.02419 0.00469 -0.01285 0.00181 -0.00373 62 8D 0 0.00180 -0.00921 -0.00386 0.00136 0.01321 63 8D+1 -0.00332 0.00638 0.00401 0.00359 0.00552 64 8D-1 0.00658 -0.00182 -0.00647 -0.00302 -0.00243 65 8D+2 0.00239 -0.00888 0.01278 0.00214 -0.00775 66 8D-2 -0.00571 0.00219 -0.00335 0.00163 -0.00019 67 4 Cu 1S -0.00190 0.00090 -0.00078 -0.00165 0.00016 68 2S -0.04881 0.16419 -0.08669 -0.02114 0.11094 69 3S -0.29623 2.50840 -1.35485 -0.17583 1.41441 70 4PX 0.00401 0.01911 0.00029 -0.02028 0.01883 71 4PY 0.01052 -0.00134 0.01196 -0.00728 0.01215 72 4PZ -0.00548 -0.00683 0.00729 -0.00405 0.03567 73 5PX 0.02400 0.10675 -0.11993 0.15648 -0.07517 74 5PY -0.09562 -0.00305 -0.08695 0.01295 -0.08554 75 5PZ 0.03432 0.10428 -0.09379 0.01168 -0.10654 76 6PX 0.33103 -0.08908 0.05003 1.47686 1.49035 77 6PY -0.44426 0.03648 -0.35276 0.78355 -0.57186 78 6PZ 0.25294 0.83773 -1.06126 0.08127 -0.71589 79 7D 0 -0.00828 0.01598 0.03666 0.01959 -0.01287 80 7D+1 0.02290 -0.00166 -0.01180 0.01563 0.00628 81 7D-1 -0.04055 0.00735 0.00366 0.00258 -0.00369 82 7D+2 0.01235 0.00983 0.02335 0.03823 0.01972 83 7D-2 0.04415 -0.00550 -0.01007 -0.00497 -0.00829 84 8D 0 -0.00385 0.00597 0.01680 0.00361 -0.00660 85 8D+1 0.00544 -0.00161 -0.00479 0.00280 0.00074 86 8D-1 -0.01349 0.00203 0.00369 0.00129 -0.00264 87 8D+2 0.00350 0.00965 0.00720 0.00959 0.00196 88 8D-2 0.01445 -0.00212 -0.00458 -0.00131 -0.00179 89 5 Cu 1S -0.00191 -0.00084 -0.00079 0.00163 0.00011 90 2S -0.04960 -0.16155 -0.09175 0.02128 0.11069 91 3S -0.30661 -2.46277 -1.42358 0.18092 1.40746 92 4PX 0.00620 -0.01383 -0.00733 0.00434 -0.02527 93 4PY 0.01070 0.00114 0.01161 0.00653 0.01040 94 4PZ -0.00180 0.01470 -0.00341 -0.02033 -0.03212 95 5PX -0.01806 0.05043 0.04073 -0.05192 0.06977 96 5PY -0.09742 0.01425 -0.07874 -0.00833 -0.07983 97 5PZ -0.03093 0.13455 0.15531 0.14627 0.11594 98 6PX -0.07796 0.76596 1.01222 -0.50910 1.26599 99 6PY -0.46674 0.02032 -0.30158 -0.73406 -0.63213 100 6PZ -0.38492 0.25638 0.41368 1.40778 -1.04791 101 7D 0 0.02771 -0.00200 -0.00085 -0.03230 0.02088 102 7D+1 0.00347 -0.00595 0.00684 -0.00870 -0.01149 103 7D-1 -0.02182 -0.00349 0.00986 -0.00782 0.01047 104 7D+2 -0.00961 -0.01961 0.04363 -0.03089 -0.00058 105 7D-2 0.05476 0.00748 -0.00406 0.00212 -0.00022 106 8D 0 0.00761 -0.00433 -0.00252 -0.00773 0.00337 107 8D+1 -0.00077 0.00062 0.00507 -0.00069 -0.00457 108 8D-1 -0.00728 -0.00198 0.00347 -0.00166 0.00263 109 8D+2 -0.00357 -0.01122 0.01783 -0.00728 -0.00412 110 8D-2 0.01796 0.00213 -0.00382 0.00122 0.00129 111 6 Cu 1S 0.00323 -0.00006 0.00231 -0.00001 -0.00162 112 2S -0.04500 -0.00328 0.21091 -0.00023 -0.02025 113 3S -0.85119 -0.05235 3.24199 -0.00604 -0.70319 114 4PX -0.01541 -0.00239 -0.00753 0.01960 -0.00078 115 4PY -0.02982 0.00033 -0.02301 0.00113 -0.02891 116 4PZ 0.01097 -0.00401 0.00569 0.03030 0.00172 117 5PX 0.16918 0.01877 -0.00806 -0.10910 0.03239 118 5PY 0.18121 0.00365 -0.16118 -0.00566 0.23132 119 5PZ -0.11552 0.02985 0.01051 -0.16917 -0.03001 120 6PX 0.57441 -0.27694 -0.64446 -0.46573 -0.84267 121 6PY 0.96044 -0.01113 -0.55244 -0.02606 0.89843 122 6PZ -0.40698 -0.45441 0.42161 -0.72665 0.51657 123 7D 0 0.00769 0.02885 -0.00020 0.01668 -0.01696 124 7D+1 0.01875 -0.01510 0.00420 -0.00991 -0.01994 125 7D-1 0.01241 0.00457 -0.00551 0.02681 0.00432 126 7D+2 -0.00215 -0.01679 -0.00597 -0.01132 -0.01145 127 7D-2 -0.01796 0.00173 0.00858 0.01665 -0.00951 128 8D 0 0.00403 0.01447 -0.00486 0.00588 -0.00333 129 8D+1 0.01147 -0.00745 -0.00340 -0.00319 -0.00570 130 8D-1 0.00111 0.00197 -0.00349 0.00378 0.00215 131 8D+2 -0.00324 -0.00825 -0.00633 -0.00359 -0.00052 132 8D-2 -0.00112 0.00059 0.00457 0.00217 -0.00381 133 7 Cu 1S -0.00065 0.00001 -0.00045 0.00001 -0.00311 134 2S -0.12279 0.00049 -0.00321 0.00016 -0.06175 135 3S -1.36264 0.00173 0.14133 0.00247 -1.07397 136 4PX -0.00743 0.01069 -0.01887 0.00193 -0.00803 137 4PY -0.00868 0.00029 0.01550 0.00002 0.00481 138 4PZ 0.00515 0.01578 0.01213 0.00277 0.00489 139 5PX -0.00898 -0.01516 0.09987 -0.00513 -0.00887 140 5PY 0.01495 -0.00036 -0.01875 0.00003 -0.12444 141 5PZ 0.00542 -0.02024 -0.06505 -0.00742 0.01108 142 6PX -0.21457 0.52193 -0.17710 -0.58064 -0.94592 143 6PY -0.36226 0.01458 0.77910 -0.02635 0.61622 144 6PZ 0.15387 0.79402 0.10425 -0.89186 0.57993 145 7D 0 0.00957 -0.02841 -0.01195 -0.00456 -0.01631 146 7D+1 0.01206 0.01221 0.01235 0.00448 -0.01365 147 7D-1 -0.00772 0.04448 -0.02003 -0.04019 -0.00116 148 7D+2 0.00491 0.01409 -0.03266 0.00531 -0.01655 149 7D-2 0.01371 0.02930 0.02992 -0.02589 -0.00099 150 8D 0 0.00249 -0.00871 -0.00432 -0.00045 -0.00159 151 8D+1 0.00614 0.00390 0.00331 0.00052 -0.00234 152 8D-1 0.00153 0.01065 -0.00524 -0.00586 0.00210 153 8D+2 -0.00093 0.00456 -0.01063 0.00066 -0.00044 154 8D-2 -0.00189 0.00712 0.00758 -0.00381 -0.00343 155 8 Cu 1S -0.00071 -0.00001 0.00005 0.00002 -0.00321 156 2S 0.15470 -0.00068 0.02853 0.00035 -0.02937 157 3S 1.74577 -0.01395 0.47738 0.00279 -0.21163 158 4PX 0.02620 0.00546 -0.00356 0.01289 -0.00104 159 4PY 0.01118 0.00062 -0.01761 0.00060 -0.02048 160 4PZ -0.01744 0.00843 0.00307 0.01977 0.00159 161 5PX -0.02962 0.00941 -0.01182 -0.06818 0.00078 162 5PY -0.11599 0.00034 0.01661 -0.00319 0.18256 163 5PZ 0.02358 0.01440 0.00741 -0.10472 -0.00814 164 6PX 0.07071 0.52150 -0.55647 -0.12596 -0.80264 165 6PY -1.43113 0.04378 -0.74832 -0.00384 -0.31005 166 6PZ 0.00846 0.77693 0.40338 -0.20061 0.55781 167 7D 0 -0.00344 -0.01472 -0.00853 -0.02610 -0.00252 168 7D+1 0.01431 0.00955 0.04322 0.01215 0.00467 169 7D-1 0.02041 -0.05093 0.00693 0.02768 0.00059 170 7D+2 -0.01619 0.01297 -0.05158 0.01335 -0.00769 171 7D-2 -0.03248 -0.03193 -0.01432 0.01906 -0.00222 172 8D 0 -0.00243 -0.00459 -0.00377 -0.00523 0.00036 173 8D+1 -0.00641 0.00292 0.01058 0.00250 -0.00023 174 8D-1 0.00806 -0.01223 0.00213 0.00408 0.00031 175 8D+2 0.00250 0.00378 -0.01544 0.00276 0.00101 176 8D-2 -0.01274 -0.00757 -0.00448 0.00287 -0.00058 177 9 C 1S 0.01622 -0.00021 0.01013 0.00005 -0.00371 178 2S -0.04025 0.00062 -0.02762 -0.00014 0.01501 179 3S -0.13365 0.00001 -0.00561 -0.00056 -0.02577 180 4PX 0.03283 -0.02597 0.01588 0.11510 0.01332 181 4PY -0.01650 -0.00139 0.00265 0.00633 0.01401 182 4PZ -0.02167 -0.03924 -0.01151 0.17742 -0.00910 183 5PX 0.01717 -0.02281 0.00294 0.08548 0.04227 184 5PY 0.02939 -0.00239 0.03021 0.00503 -0.03624 185 5PZ -0.01292 -0.03549 -0.00372 0.13203 -0.02629 186 10 O 1S -0.00559 0.00022 -0.01314 0.00001 0.00175 187 2S 0.01363 -0.00059 0.03718 -0.00004 -0.00403 188 3S 0.04840 -0.00142 0.07604 0.00008 -0.01823 189 4PX 0.00586 0.01672 -0.03295 -0.00833 -0.01103 190 4PY 0.02883 0.00089 -0.00561 -0.00039 -0.01377 191 4PZ -0.00444 0.02451 0.02219 -0.01288 0.00807 192 5PX -0.00917 0.01476 -0.00817 -0.03196 -0.01021 193 5PY 0.01519 0.00109 -0.01848 -0.00165 -0.00386 194 5PZ 0.00582 0.02241 0.00649 -0.04927 0.00695 106 107 108 109 110 V V V V V EIGENVALUES -- 0.05610 0.05964 0.06383 0.07042 0.07611 1 1 Cu 1S -0.00003 -0.00297 -0.00215 -0.00024 -0.00072 2 2S 0.00001 -0.07481 -0.05489 -0.06631 0.01100 3 3S 0.01579 -0.25432 -0.45460 -0.59016 -0.39052 4 4PX -0.02696 0.01205 -0.02362 -0.03338 -0.01058 5 4PY -0.00150 0.00977 -0.01971 0.01366 -0.00284 6 4PZ -0.04132 -0.00801 0.01609 0.02135 0.00691 7 5PX 0.15277 -0.12941 0.20797 0.28468 -0.02276 8 5PY 0.00950 -0.10182 0.13030 -0.20656 0.10724 9 5PZ 0.23418 0.08681 -0.13956 -0.17924 0.01152 10 6PX -0.27815 -0.71422 0.37806 -1.85569 -3.07796 11 6PY -0.00912 0.57688 -0.32683 1.77051 -3.37488 12 6PZ -0.41939 0.44235 -0.23756 1.14190 2.11825 13 7D 0 -0.02238 0.00990 0.01404 -0.00585 -0.00931 14 7D+1 0.01298 -0.00264 -0.03337 -0.01153 -0.00756 15 7D-1 -0.02522 -0.02987 0.00230 0.02159 0.01035 16 7D+2 0.01481 0.01604 0.05402 0.00257 -0.00821 17 7D-2 -0.01553 0.04767 -0.00037 -0.03398 -0.01743 18 8D 0 -0.00412 0.00362 0.00591 -0.00353 0.00126 19 8D+1 0.00248 0.00021 -0.00497 -0.00198 0.00064 20 8D-1 -0.00649 -0.00561 -0.00226 0.00704 0.00240 21 8D+2 0.00283 0.00541 0.01435 -0.00354 0.00189 22 8D-2 -0.00404 0.00924 0.00465 -0.01132 -0.00354 23 2 Cu 1S 0.00078 0.00002 0.00204 -0.00042 0.00020 24 2S -0.01680 0.01794 -0.01745 -0.00525 0.03251 25 3S -0.46195 0.33773 -0.93869 -0.06817 1.33039 26 4PX 0.00712 -0.02669 0.05417 0.01285 -0.00788 27 4PY 0.02510 -0.01143 -0.01530 0.01664 0.01739 28 4PZ -0.00191 0.01004 0.00042 -0.00051 0.00082 29 5PX -0.00385 0.11476 -0.20423 -0.07499 -0.01366 30 5PY -0.14759 0.04122 0.08735 -0.05890 -0.16188 31 5PZ 0.01316 -0.04946 -0.02341 -0.01130 -0.00217 32 6PX 0.15693 -0.00660 0.44199 0.15223 0.32924 33 6PY 1.19441 -0.47501 0.23408 -1.71979 0.88955 34 6PZ -0.19690 0.68047 0.05127 0.22741 -1.33577 35 7D 0 0.00177 -0.00305 -0.00521 -0.00015 -0.00479 36 7D+1 0.00439 -0.00888 -0.00108 -0.00499 0.00345 37 7D-1 0.01858 0.03737 0.01747 -0.00160 -0.01361 38 7D+2 -0.00188 -0.00720 -0.01558 0.00527 -0.02014 39 7D-2 -0.03904 0.00897 -0.00047 0.03202 -0.02470 40 8D 0 0.00050 -0.00171 0.00313 -0.00049 -0.00221 41 8D+1 0.00155 -0.00405 0.00260 0.00041 -0.00177 42 8D-1 0.00436 0.00678 0.00199 -0.00526 -0.00316 43 8D+2 -0.00180 0.00080 -0.00584 0.00248 -0.00488 44 8D-2 -0.00809 0.00377 0.00177 0.00221 -0.00375 45 3 Cu 1S -0.00077 0.00002 0.00202 -0.00042 0.00022 46 2S 0.01679 0.01837 -0.01716 -0.00538 0.03247 47 3S 0.46099 0.34807 -0.93054 -0.07236 1.32851 48 4PX -0.00423 -0.01986 0.02212 0.00526 -0.00458 49 4PY -0.02499 -0.01087 -0.01677 0.01629 0.01753 50 4PZ 0.00641 0.02088 -0.04892 -0.01243 0.00610 51 5PX 0.01092 0.09135 -0.06436 -0.01876 0.00158 52 5PY 0.14874 0.03890 0.09368 -0.05633 -0.16088 53 5PZ -0.00291 -0.08628 0.19207 0.07627 0.02084 54 6PX -0.21572 -0.60803 0.12160 -0.08741 1.35466 55 6PY -1.20716 -0.50264 0.22734 -1.72763 0.93433 56 6PZ 0.11143 -0.24562 -0.43841 -0.15234 0.20798 57 7D 0 0.00063 -0.00823 -0.01014 0.00299 -0.01325 58 7D+1 -0.00574 -0.00301 0.00284 -0.00504 0.00594 59 7D-1 -0.02828 -0.02425 -0.00783 -0.02833 0.02650 60 7D+2 0.00093 -0.00005 -0.01117 0.00530 -0.01792 61 7D-2 0.03259 -0.03092 -0.01693 0.01448 0.00164 62 8D 0 0.00070 -0.00107 -0.00316 0.00217 -0.00445 63 8D+1 -0.00227 -0.00372 0.00609 -0.00119 -0.00101 64 8D-1 -0.00555 -0.00635 -0.00257 0.00030 0.00417 65 8D+2 0.00119 0.00134 -0.00196 0.00060 -0.00406 66 8D-2 0.00724 -0.00481 -0.00099 0.00569 0.00109 67 4 Cu 1S 0.00112 0.00161 -0.00050 -0.00027 0.00005 68 2S 0.01009 0.02870 0.01314 0.01204 -0.04059 69 3S -0.01384 0.12765 0.25873 0.24522 -0.62478 70 4PX 0.00436 0.00763 -0.01502 -0.00211 -0.01198 71 4PY -0.04299 0.01430 0.01174 -0.04147 -0.01404 72 4PZ 0.00491 -0.04015 0.04343 0.01119 -0.00616 73 5PX -0.05500 -0.10637 0.17526 0.06196 0.02615 74 5PY 0.19337 -0.10230 -0.07393 0.27439 0.08622 75 5PZ -0.01931 0.25585 -0.29650 -0.06222 0.06649 76 6PX -0.45740 -0.78839 -0.25157 0.01708 1.14120 77 6PY 3.18701 -0.83544 -1.09104 0.73502 -1.14932 78 6PZ -0.11447 0.93551 0.35528 0.27167 -1.69402 79 7D 0 -0.00780 -0.02283 0.02256 0.00863 0.00981 80 7D+1 -0.00357 -0.01112 0.01665 0.00515 -0.00691 81 7D-1 0.01750 -0.01619 -0.01124 -0.05163 -0.01747 82 7D+2 -0.01637 0.00287 -0.04481 -0.01083 0.01081 83 7D-2 -0.00616 -0.03173 -0.00999 -0.02769 -0.01870 84 8D 0 -0.00153 -0.00267 0.00240 -0.00139 0.00384 85 8D+1 -0.00078 -0.00271 0.00298 0.00247 -0.00137 86 8D-1 0.00370 -0.00354 -0.00161 -0.00934 -0.00585 87 8D+2 -0.00426 -0.00105 -0.00814 -0.00203 0.00085 88 8D-2 -0.00125 -0.00659 -0.00048 -0.00627 -0.00226 89 5 Cu 1S -0.00110 0.00160 -0.00050 -0.00029 0.00002 90 2S -0.01152 0.02849 0.01331 0.01211 -0.04081 91 3S -0.00637 0.12544 0.25978 0.24582 -0.62657 92 4PX 0.00176 0.03916 -0.04605 -0.00974 0.00118 93 4PY 0.04319 0.01577 0.01002 -0.04177 -0.01338 94 4PZ 0.00447 0.00877 -0.00446 -0.00072 0.01419 95 5PX 0.00914 -0.27254 0.34344 0.07325 -0.05220 96 5PY -0.19496 -0.11012 -0.06423 0.27443 0.08209 97 5PZ -0.05063 -0.00256 -0.03643 -0.04361 -0.05565 98 6PX 0.16943 -1.13447 -0.37714 -0.25915 2.01104 99 6PY -3.18171 -0.84536 -1.09545 0.72636 -1.08484 100 6PZ -0.29338 0.36898 0.12042 -0.16127 -0.30795 101 7D 0 0.01156 -0.00215 -0.02822 -0.01047 -0.00094 102 7D+1 0.00037 -0.02438 0.04154 0.00984 -0.00333 103 7D-1 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6 4PZ -0.00807 0.01858 0.01461 -0.00983 0.02473 7 5PX 0.04932 -0.11020 -0.04952 -0.12575 0.15104 8 5PY 0.00378 -0.00611 -0.01307 0.10849 0.19841 9 5PZ 0.07670 -0.17065 -0.10169 0.06474 -0.10770 10 6PX -1.94533 3.08277 -1.58356 2.74765 7.39961 11 6PY -0.09162 0.15773 -0.10034 0.39079 1.52069 12 6PZ -3.02399 4.74700 -1.88365 -2.00242 -4.90333 13 7D 0 -0.00187 -0.01138 0.01002 0.00103 -0.00580 14 7D+1 0.00173 0.00437 -0.00703 0.01017 -0.01096 15 7D-1 -0.01343 0.02760 0.01611 0.00027 0.00042 16 7D+2 0.00198 0.00485 -0.00601 -0.01009 -0.00013 17 7D-2 -0.00862 0.01827 0.00983 0.00302 -0.00068 18 8D 0 -0.00170 -0.00066 -0.00009 0.00217 -0.00072 19 8D+1 0.00100 0.00015 -0.00082 0.00508 -0.00485 20 8D-1 -0.00217 0.00274 0.00554 -0.00029 0.00047 21 8D+2 0.00113 0.00018 -0.00034 -0.00089 0.00309 22 8D-2 -0.00131 0.00175 0.00341 0.00180 -0.00058 23 2 Cu 1S 0.00061 -0.00032 -0.00212 0.00073 0.00086 24 2S -0.01289 0.02123 0.01566 -0.01248 -0.02144 25 3S -0.67013 0.60284 0.93468 -1.30388 -0.65520 26 4PX 0.01851 -0.03020 -0.03070 -0.01853 0.00490 27 4PY 0.00081 -0.00977 0.01069 -0.00167 0.03629 28 4PZ -0.01878 0.00445 0.01206 -0.00783 -0.00179 29 5PX -0.03693 0.17819 0.13768 0.12716 0.01244 30 5PY -0.01678 0.05557 -0.06225 0.03815 -0.28169 31 5PZ 0.09939 -0.05054 -0.11183 0.05885 0.01938 32 6PX 0.18502 -0.95567 -1.57285 -1.93675 0.30210 33 6PY -0.56517 4.15602 -2.91299 0.64945 4.68663 34 6PZ 3.30202 2.97841 3.55901 0.20604 0.56973 35 7D 0 -0.01687 -0.00782 0.00256 -0.00240 0.01037 36 7D+1 -0.01521 -0.02971 -0.03549 0.01311 -0.00302 37 7D-1 -0.00424 0.00099 0.00452 -0.00534 -0.02760 38 7D+2 -0.00982 -0.00029 0.01557 -0.00100 0.01627 39 7D-2 0.00519 -0.01931 0.00843 0.00403 -0.02868 40 8D 0 -0.00088 -0.00166 -0.00035 0.00199 0.00298 41 8D+1 0.00127 -0.00495 -0.00524 0.00266 0.00032 42 8D-1 -0.00051 -0.00036 0.00094 -0.00273 -0.00285 43 8D+2 -0.00372 -0.00098 0.00158 -0.00241 0.00155 44 8D-2 0.00086 0.00046 -0.00136 -0.00029 -0.00407 45 3 Cu 1S -0.00060 0.00032 0.00195 0.00113 0.00086 46 2S 0.01270 -0.02111 -0.01329 -0.01560 -0.02093 47 3S 0.66319 -0.58858 -0.68654 -1.46827 -0.63917 48 4PX -0.02463 0.01599 0.02342 0.00424 0.00319 49 4PY -0.00118 0.00908 -0.01059 -0.00273 0.03607 50 4PZ 0.00929 -0.02654 -0.02597 0.01541 -0.00620 51 5PX 0.10505 -0.11648 -0.15599 -0.03383 -0.00844 52 5PY 0.02092 -0.05304 0.05335 0.04208 -0.28163 53 5PZ 0.00563 0.14707 0.10179 -0.12395 -0.00136 54 6PX 2.91607 3.22870 3.90451 -0.22412 -0.63911 55 6PY 0.72276 -4.03833 2.85932 1.19075 4.63742 56 6PZ 1.48664 0.49960 -0.43765 1.60927 -0.75769 57 7D 0 0.01240 0.01845 0.00965 0.01055 0.00461 58 7D+1 0.01748 0.02467 0.02570 0.01249 -0.00285 59 7D-1 0.00517 -0.01525 0.01036 0.00070 0.03867 60 7D+2 0.01245 -0.00479 -0.02255 -0.01213 0.01600 61 7D-2 -0.00431 0.00947 -0.00081 0.00650 0.01441 62 8D 0 0.00160 0.00344 0.00228 -0.00019 0.00030 63 8D+1 -0.00165 0.00396 0.00350 0.00455 0.00152 64 8D-1 0.00083 0.00063 -0.00089 0.00125 0.00511 65 8D+2 0.00333 -0.00005 -0.00237 -0.00166 0.00266 66 8D-2 -0.00068 -0.00037 0.00094 0.00272 0.00119 67 4 Cu 1S 0.00177 0.00245 0.00298 0.00129 -0.00080 68 2S -0.02191 0.02293 0.05003 -0.01427 0.01845 69 3S -0.58625 0.01262 0.61791 -0.12213 0.25274 70 4PX 0.02163 -0.02251 -0.02652 -0.02781 0.01603 71 4PY 0.00196 0.00815 -0.00117 -0.02040 0.01419 72 4PZ -0.00356 0.01678 0.02603 -0.01286 0.00737 73 5PX -0.17626 0.10178 0.15082 0.14955 -0.10497 74 5PY -0.00865 -0.03848 -0.00976 0.16087 -0.07595 75 5PZ -0.00307 -0.10556 -0.14265 0.02572 -0.07441 76 6PX -3.07313 0.95967 2.44131 0.20618 -1.23942 77 6PY -0.18269 -1.77866 1.10311 -1.11588 -3.49951 78 6PZ -1.13533 -3.32078 -4.10898 -1.97217 1.90663 79 7D 0 0.00317 -0.00107 -0.00635 -0.01140 0.00208 80 7D+1 -0.02915 -0.00308 0.00040 -0.02504 0.00866 81 7D-1 -0.00037 0.00458 -0.00516 -0.01688 -0.00108 82 7D+2 -0.01162 0.00143 0.00233 0.02926 -0.00844 83 7D-2 -0.00387 -0.00719 0.01156 -0.01416 -0.00942 84 8D 0 -0.00077 -0.00150 -0.00266 -0.00046 0.00146 85 8D+1 -0.00376 0.00167 0.00156 -0.00567 -0.00014 86 8D-1 0.00051 0.00001 -0.00162 -0.00112 0.00020 87 8D+2 -0.00445 -0.00036 -0.00039 0.01008 -0.00108 88 8D-2 -0.00103 0.00099 0.00088 -0.00185 -0.00080 89 5 Cu 1S -0.00177 -0.00247 -0.00318 0.00069 -0.00084 90 2S 0.02148 -0.02255 -0.04617 -0.02378 0.01837 91 3S 0.57817 -0.00760 -0.58107 -0.23286 0.26082 92 4PX -0.01197 0.02466 0.03376 0.00770 -0.00006 93 4PY -0.00150 -0.00777 0.00519 -0.01834 0.01309 94 4PZ 0.01855 -0.01391 -0.01958 0.02838 -0.01888 95 5PX 0.06898 -0.13896 -0.19445 -0.00564 0.02263 96 5PY 0.00358 0.03469 -0.02202 0.15327 -0.06747 97 5PZ -0.16297 0.05118 0.10830 -0.13725 0.13164 98 6PX 0.20600 -3.50520 -4.99051 0.92202 -1.90396 99 6PY 0.05208 1.66070 -1.01933 -1.17544 -3.59044 100 6PZ -3.25566 -0.55529 0.47433 0.77392 0.46125 101 7D 0 0.02813 0.00105 -0.00512 0.00537 -0.00184 102 7D+1 0.01311 0.00364 0.01143 -0.03428 0.00911 103 7D-1 -0.00153 -0.00497 0.00462 0.02114 0.00907 104 7D+2 -0.00632 -0.00174 0.00039 0.01688 -0.00648 105 7D-2 0.00141 0.00710 -0.01057 0.00737 -0.00283 106 8D 0 0.00550 -0.00126 -0.00198 0.00320 -0.00130 107 8D+1 0.00134 -0.00020 0.00201 -0.00762 0.00118 108 8D-1 -0.00023 0.00085 -0.00029 0.00258 0.00059 109 8D+2 0.00175 0.00178 0.00139 0.00789 0.00059 110 8D-2 0.00102 -0.00029 -0.00170 0.00009 -0.00041 111 6 Cu 1S 0.00001 0.00000 0.00002 -0.00037 -0.00009 112 2S -0.00015 0.00021 0.00490 -0.05042 0.06339 113 3S -0.00070 0.00517 0.11015 -1.13228 1.61649 114 4PX -0.00472 0.01063 0.00533 0.03692 0.00788 115 4PY -0.00017 0.00041 -0.00174 0.02155 -0.04621 116 4PZ -0.00725 0.01702 0.01580 -0.02276 -0.00315 117 5PX 0.02944 -0.06240 -0.06301 -0.20829 -0.02822 118 5PY 0.00062 -0.00238 0.01060 -0.14918 0.19436 119 5PZ 0.04555 -0.09994 -0.13957 0.12264 0.00906 120 6PX -1.04810 -2.31893 3.20261 1.64210 -4.28442 121 6PY -0.05665 -0.11373 0.20987 -0.52114 0.58526 122 6PZ -1.62184 -3.54566 5.20009 -0.39689 2.71818 123 7D 0 -0.02524 0.00734 0.01518 -0.00456 0.00474 124 7D+1 0.01193 -0.00411 -0.00769 0.02898 -0.00490 125 7D-1 0.01869 0.00407 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0.09457 0.50962 -0.30450 31 5PZ -0.03401 -0.31512 -0.34030 0.06406 -1.21070 32 6PX -0.00821 0.12345 -0.24853 0.35877 -0.21629 33 6PY -1.00979 0.38985 -1.77691 0.06240 0.67699 34 6PZ -0.18623 -0.17851 0.81731 0.09886 2.30909 35 7D 0 0.00135 0.06280 -0.03202 0.00978 0.06143 36 7D+1 -0.00061 0.01479 0.01284 -0.00603 0.06123 37 7D-1 -0.01876 0.01206 0.00568 0.02221 0.00606 38 7D+2 -0.00149 0.02807 -0.04990 0.03700 0.02505 39 7D-2 -0.00482 -0.00195 0.00612 0.00887 0.01636 40 8D 0 0.00065 0.01684 -0.00519 0.00746 0.01473 41 8D+1 -0.00038 0.00473 0.00230 -0.00387 0.01296 42 8D-1 -0.00336 0.00256 0.00057 -0.00207 0.00227 43 8D+2 0.00074 0.00672 -0.00806 0.01395 0.00586 44 8D-2 -0.00218 0.00028 -0.00029 -0.00082 0.00511 45 3 Cu 1S 0.00027 -0.00639 0.00284 -0.00250 -0.00302 46 2S -0.00054 -0.04791 0.03734 -0.01400 -0.01741 47 3S 0.00042 0.02051 0.72597 -1.46555 0.19350 48 4PX 0.00427 0.02822 -0.03046 -0.00037 0.08875 49 4PY 0.06350 -0.00424 -0.01193 -0.03711 -0.01671 50 4PZ -0.00517 0.02710 -0.00880 0.00290 0.03286 51 5PX -0.03312 -0.29204 0.30990 -0.02562 -1.13346 52 5PY -0.53597 0.04457 0.11143 0.49633 0.24697 53 5PZ 0.04227 -0.15273 0.09127 -0.16421 -0.46710 54 6PX -0.19692 -0.17120 -0.80515 0.05751 2.22006 55 6PY 1.00606 -0.31366 -1.81427 0.05884 -0.57476 56 6PZ -0.12679 0.04891 -0.02180 -0.36671 0.77117 57 7D 0 0.00253 -0.01275 -0.01964 0.02162 -0.04364 58 7D+1 0.00038 -0.04079 0.00509 -0.01049 -0.07132 59 7D-1 -0.01186 -0.00119 -0.01186 -0.01465 0.01031 60 7D+2 0.00124 -0.05435 -0.05884 0.03250 -0.03638 61 7D-2 -0.01517 0.00680 -0.00556 -0.01516 -0.00635 62 8D 0 0.00010 -0.00347 -0.00321 0.00561 -0.00934 63 8D+1 0.00038 -0.01169 0.00069 -0.00322 -0.01606 64 8D-1 -0.00340 0.00007 -0.00057 0.00253 0.00401 65 8D+2 -0.00075 -0.01398 -0.00988 0.01475 -0.00927 66 8D-2 -0.00224 0.00091 -0.00111 0.00232 -0.00133 67 4 Cu 1S -0.00019 0.00043 0.00595 -0.00082 -0.00757 68 2S -0.00399 0.05863 0.07530 -0.04756 -0.07303 69 3S 0.10450 1.40436 1.20584 -1.33603 -1.51553 70 4PX -0.00276 0.02991 -0.00445 0.01673 -0.02916 71 4PY -0.03195 -0.00187 0.03825 -0.00820 0.00728 72 4PZ 0.00282 0.04551 0.00220 0.00280 -0.00575 73 5PX 0.03470 -0.22631 0.05360 -0.15357 0.33693 74 5PY 0.21831 0.03592 -0.30288 0.05669 -0.04149 75 5PZ -0.00516 -0.25618 0.03389 -0.10412 0.05504 76 6PX -0.79132 0.64853 0.20214 -0.24988 -1.85849 77 6PY -2.79917 -0.73513 1.91698 0.35040 -0.12729 78 6PZ 0.94835 2.10332 0.70368 0.12936 -1.18271 79 7D 0 0.00772 -0.06525 0.01625 0.00386 -0.03074 80 7D+1 -0.01011 -0.04566 -0.03908 0.02494 0.05516 81 7D-1 -0.04802 -0.00936 0.04273 0.00818 -0.00968 82 7D+2 0.01265 -0.05128 -0.01179 0.00560 0.01667 83 7D-2 0.06315 0.00339 -0.03712 -0.03028 0.00755 84 8D 0 0.00151 -0.01816 0.00618 -0.00306 -0.00788 85 8D+1 -0.00310 -0.01199 -0.01175 0.00880 0.01789 86 8D-1 -0.01275 -0.00314 0.00799 0.00169 -0.00274 87 8D+2 0.00451 -0.01586 -0.00336 0.00246 0.00557 88 8D-2 0.02072 0.00297 -0.00896 -0.01345 0.00293 89 5 Cu 1S 0.00020 -0.00070 0.00595 -0.00080 0.00765 90 2S 0.00374 -0.06174 0.07257 -0.04693 0.07356 91 3S -0.11493 -1.43654 1.13023 -1.30625 1.51147 92 4PX 0.00278 0.02945 -0.00364 0.00457 0.00724 93 4PY 0.03219 0.00293 0.03824 -0.00873 -0.00863 94 4PZ -0.00237 0.04490 0.00350 -0.01604 -0.02834 95 5PX -0.01319 -0.14052 -0.00549 0.02943 -0.09366 96 5PY -0.21923 -0.03934 -0.30656 0.06451 0.05836 97 5PZ 0.03684 -0.30182 -0.06231 0.17727 0.32616 98 6PX 1.09225 1.64643 -0.52911 -0.22429 -0.31744 99 6PY 2.80819 0.76500 1.90831 0.34389 0.01309 100 6PZ -0.45517 1.42226 -0.49333 0.14775 -2.17521 101 7D 0 -0.00366 0.05124 -0.03654 0.01684 -0.05587 102 7D+1 0.00861 0.05399 -0.00665 0.01720 -0.01051 103 7D-1 0.03740 0.00715 0.01423 0.02598 -0.00084 104 7D+2 -0.01447 0.05957 0.02475 -0.00313 0.03376 105 7D-2 -0.07035 -0.00123 -0.05324 -0.01901 -0.01092 106 8D 0 -0.00197 0.01479 -0.01122 0.00724 -0.01773 107 8D+1 0.00335 0.01388 -0.00163 0.00295 -0.00465 108 8D-1 0.01345 0.00370 0.00430 0.01219 0.00030 109 8D+2 -0.00434 0.01763 0.00815 -0.00414 0.00938 110 8D-2 -0.02028 -0.00184 -0.01070 -0.00708 -0.00347 111 6 Cu 1S 0.00001 0.00008 -0.00356 0.00723 -0.00005 112 2S 0.00021 0.00145 -0.06210 0.03859 -0.00016 113 3S 0.00564 0.03038 -1.34951 -0.28554 0.01149 114 4PX -0.01571 -0.03901 0.03005 -0.00372 -0.02858 115 4PY -0.00080 -0.00230 0.01316 0.04447 -0.00141 116 4PZ -0.02434 -0.05832 -0.02191 0.00102 -0.04395 117 5PX 0.11192 0.37413 -0.21438 0.13612 0.37097 118 5PY 0.00563 0.02109 -0.08691 -0.57648 0.01759 119 5PZ 0.17451 0.56253 0.16140 -0.07048 0.57169 120 6PX -1.01541 -1.00694 2.65345 -0.25698 -1.10008 121 6PY -0.05143 -0.07500 0.96869 0.79257 -0.05702 122 6PZ -1.55942 -1.42640 -1.80392 0.14405 -1.68733 123 7D 0 0.06320 -0.00916 0.02494 -0.01462 0.02387 124 7D+1 -0.03363 0.00471 0.02751 0.00444 -0.01136 125 7D-1 0.02243 -0.01417 -0.03930 -0.03045 -0.02029 126 7D+2 -0.03774 0.00549 0.01472 -0.03309 -0.01225 127 7D-2 0.01172 -0.01060 0.06377 0.04429 -0.01453 128 8D 0 0.01939 -0.00350 0.00628 -0.00466 0.00712 129 8D+1 -0.01030 0.00199 0.00891 0.00783 -0.00323 130 8D-1 0.00641 -0.00792 -0.01213 -0.00796 -0.00898 131 8D+2 -0.01154 0.00239 0.00175 -0.01600 -0.00351 132 8D-2 0.00331 -0.00557 0.01923 0.01137 -0.00622 133 7 Cu 1S 0.00002 -0.00028 0.01063 -0.00162 0.00006 134 2S 0.00020 -0.00273 0.10119 -0.01741 0.00042 135 3S -0.00084 0.00262 -0.61028 -1.03315 0.00127 136 4PX -0.04234 -0.03583 -0.00767 0.02779 0.03158 137 4PY -0.00236 -0.00097 -0.02603 -0.06766 0.00172 138 4PZ -0.06524 -0.05540 0.00412 -0.01549 0.04885 139 5PX 0.35762 0.35023 -0.01455 -0.40978 -0.41013 140 5PY 0.01978 0.01388 0.04182 0.93116 -0.02283 141 5PZ 0.55147 0.53731 0.02559 0.23051 -0.63355 142 6PX 0.22023 -0.27995 0.43192 0.31147 0.72670 143 6PY 0.00594 0.00838 -0.83989 -1.67248 0.04054 144 6PZ 0.32659 -0.40083 -0.26031 -0.14060 1.12041 145 7D 0 -0.00025 0.01739 -0.02948 -0.00638 0.02749 146 7D+1 0.00023 -0.00958 -0.01995 0.00066 -0.01278 147 7D-1 -0.00115 0.02246 0.01996 -0.03405 -0.02425 148 7D+2 0.00021 -0.01047 -0.03196 -0.01585 -0.01411 149 7D-2 -0.00086 0.01505 -0.03446 0.05080 -0.01720 150 8D 0 0.00157 0.00219 -0.00065 0.00200 0.00241 151 8D+1 -0.00066 -0.00136 -0.00055 0.00509 -0.00099 152 8D-1 -0.00240 0.00431 0.00354 -0.01154 -0.00466 153 8D+2 -0.00076 -0.00149 -0.00032 -0.00253 -0.00105 154 8D-2 -0.00166 0.00288 -0.00525 0.01784 -0.00316 155 8 Cu 1S 0.00002 0.00007 -0.00400 -0.00684 -0.00008 156 2S 0.00023 0.00018 -0.01612 -0.02874 -0.00050 157 3S 0.00150 -0.00313 -0.13903 0.73580 -0.00720 158 4PX 0.04267 -0.03658 -0.05489 -0.03297 0.03967 159 4PY 0.00215 0.00040 -0.10350 -0.02990 0.00193 160 4PZ 0.06589 -0.05927 0.03711 0.02249 0.06080 161 5PX -0.35091 0.34879 0.53188 0.47492 -0.50783 162 5PY -0.01765 -0.00219 0.96352 0.22243 -0.02352 163 5PZ -0.54109 0.56428 -0.35852 -0.31682 -0.77767 164 6PX 0.23529 -0.44855 -0.66800 -0.41167 0.84854 165 6PY 0.00973 0.00875 -1.16923 -0.98453 0.04353 166 6PZ 0.36254 -0.73033 0.44958 0.30339 1.30886 167 7D 0 0.00348 0.02005 0.00803 0.00614 0.03559 168 7D+1 -0.00122 -0.00995 -0.00446 -0.01964 -0.02032 169 7D-1 -0.00624 -0.01539 -0.00803 0.00266 0.03673 170 7D+2 -0.00147 -0.01108 0.01549 0.02865 -0.02288 171 7D-2 -0.00416 -0.01125 0.01291 -0.00258 0.02253 172 8D 0 -0.00062 0.00447 0.00287 -0.00129 0.00338 173 8D+1 0.00058 -0.00223 0.00103 -0.00916 -0.00205 174 8D-1 -0.00375 -0.00432 0.00086 -0.00166 0.00633 175 8D+2 0.00061 -0.00235 0.00383 0.00579 -0.00232 176 8D-2 -0.00238 -0.00295 -0.00106 0.00244 0.00404 177 9 C 1S -0.00007 0.00109 -0.04498 0.06027 -0.00016 178 2S 0.00017 -0.00239 0.10043 -0.12708 0.00012 179 3S 0.00086 -0.01425 0.57501 -1.04179 0.00388 180 4PX 0.03681 -0.05853 -0.02472 0.05624 -0.05434 181 4PY 0.00212 -0.00505 0.06893 -0.08532 -0.00306 182 4PZ 0.05703 -0.09167 0.01129 -0.03340 -0.08347 183 5PX 0.01287 -0.06619 0.00037 0.45167 -0.02252 184 5PY 0.00189 -0.00647 0.04007 -1.20250 -0.00144 185 5PZ 0.02054 -0.10319 -0.00427 -0.25380 -0.03392 186 10 O 1S 0.00001 -0.00013 0.00753 0.02214 0.00007 187 2S -0.00009 0.00042 -0.01945 -0.00755 -0.00014 188 3S 0.00030 0.00091 -0.07680 -0.50833 -0.00093 189 4PX -0.03444 0.03763 0.03131 -0.00836 0.02527 190 4PY -0.00183 0.00313 -0.05152 -0.03922 0.00106 191 4PZ -0.05315 0.05948 -0.01668 0.00665 0.03849 192 5PX -0.01614 0.02958 0.02546 -0.03430 0.01567 193 5PY -0.00097 0.00341 -0.07545 0.05438 0.00040 194 5PZ -0.02486 0.04680 -0.01254 0.02134 0.02351 126 127 128 129 130 V V V V V EIGENVALUES -- 0.20556 0.21586 0.23059 0.24151 0.25395 1 1 Cu 1S -0.00035 -0.04381 -0.03407 0.00001 0.01350 2 2S -0.00318 -0.31994 -0.27389 -0.00020 0.14274 3 3S 0.00145 2.84583 0.49689 -0.03063 2.87555 4 4PX -0.03415 -0.03480 0.04373 -0.00776 -0.05710 5 4PY -0.00223 -0.07505 -0.03410 -0.00013 -0.04850 6 4PZ -0.05216 0.02572 -0.02709 -0.01221 0.03937 7 5PX 0.49179 0.99862 -0.03830 0.03042 1.38774 8 5PY 0.02625 0.22160 -1.01518 -0.01180 1.88286 9 5PZ 0.74567 -0.66488 0.05711 0.04708 -0.97284 10 6PX -0.75248 -2.04091 -0.62435 -0.34595 -1.65366 11 6PY -0.04151 0.20232 1.01746 -0.02096 0.57321 12 6PZ -1.12407 1.32551 0.37300 -0.54189 1.09693 13 7D 0 -0.06223 0.01673 0.00345 0.02300 0.01411 14 7D+1 0.03205 0.02652 -0.01472 -0.01195 0.05772 15 7D-1 0.00335 -0.00740 -0.00532 -0.00138 -0.00061 16 7D+2 0.03593 0.00298 0.01806 -0.01311 -0.02549 17 7D-2 0.00492 0.01444 0.00999 -0.00203 0.00316 18 8D 0 -0.01670 -0.01979 -0.01649 0.01783 -0.00224 19 8D+1 0.00861 -0.00430 -0.00568 -0.00926 0.01836 20 8D-1 -0.00091 0.00270 0.00988 0.00177 -0.01182 21 8D+2 0.00953 -0.03015 -0.02242 -0.01036 -0.02058 22 8D-2 0.00008 -0.00754 -0.01787 0.00026 0.01702 23 2 Cu 1S 0.00067 0.00989 -0.00762 -0.01675 0.00526 24 2S -0.00293 0.04914 -0.01417 -0.04741 0.00406 25 3S -0.58483 -1.91098 -0.14412 3.11671 -2.26102 26 4PX -0.01276 -0.01074 -0.00209 0.03194 -0.01366 27 4PY -0.06475 0.03290 0.01749 -0.00070 -0.02480 28 4PZ 0.02048 -0.01061 0.02500 -0.03481 0.00034 29 5PX 0.26518 0.43547 0.05806 -1.18812 0.53353 30 5PY 1.04068 -0.26746 -0.03803 0.02075 0.88313 31 5PZ -0.28472 0.34299 -0.62505 0.81971 0.12393 32 6PX -0.14440 0.69745 -0.02441 -0.07505 -0.04565 33 6PY -2.09522 -0.35757 -0.92802 0.13942 -1.82274 34 6PZ 0.68895 -0.64409 1.03905 -2.32042 0.18387 35 7D 0 0.00568 0.02816 -0.05379 0.00689 0.03365 36 7D+1 0.01889 -0.04298 0.07039 -0.06362 -0.00835 37 7D-1 0.01637 0.01144 -0.00931 0.02076 -0.10051 38 7D+2 -0.01434 0.00031 -0.05476 0.05753 0.00431 39 7D-2 -0.08751 0.01621 0.01425 -0.01190 -0.05982 40 8D 0 0.00414 0.02802 -0.00728 -0.00374 0.01897 41 8D+1 0.00440 -0.01783 0.02111 -0.02849 -0.00946 42 8D-1 -0.00508 -0.00039 -0.01214 0.00489 -0.00273 43 8D+2 -0.00386 0.02035 0.00103 0.03334 -0.00254 44 8D-2 -0.02114 -0.00974 -0.01015 -0.00254 -0.02883 45 3 Cu 1S -0.00051 0.00998 -0.00722 0.01669 0.00605 46 2S 0.00399 0.04936 -0.01174 0.04740 0.01008 47 3S 0.57213 -1.91514 -0.13734 -3.09098 -2.15763 48 4PX 0.02204 0.00356 -0.02410 -0.04461 -0.00549 49 4PY 0.06593 0.03299 0.01605 0.00014 -0.02536 50 4PZ -0.00638 0.01242 -0.00952 0.01492 0.01118 51 5PX -0.33795 -0.11644 0.59556 1.23114 0.08556 52 5PY -1.05068 -0.28371 -0.00458 -0.02101 0.88188 53 5PZ 0.17171 -0.52213 0.20783 -0.74614 -0.52941 54 6PX 0.63392 0.85883 -0.92593 -2.08241 -0.13724 55 6PY 2.11221 -0.37293 -0.98401 -0.24290 -1.86389 56 6PZ 0.04714 -0.36344 -0.35297 -0.99556 0.07457 57 7D 0 0.00514 -0.03270 0.02014 0.00125 -0.01744 58 7D+1 -0.02196 -0.00929 0.03302 0.05867 0.01002 59 7D-1 -0.07369 -0.01979 -0.01070 -0.00390 0.09698 60 7D+2 0.01150 0.03763 -0.09722 -0.06349 0.02136 61 7D-2 0.04998 -0.00289 0.00970 0.02242 0.07005 62 8D 0 0.00270 -0.00452 0.01497 -0.00647 -0.01442 63 8D+1 -0.00660 -0.00149 0.00839 0.03369 0.00644 64 8D-1 -0.02121 0.01073 0.01526 -0.00121 0.02776 65 8D+2 0.00202 0.03847 -0.01357 -0.02785 0.01498 66 8D-2 0.00371 -0.00137 0.00655 0.00546 -0.00806 67 4 Cu 1S 0.00235 0.01445 0.01002 -0.01114 0.00374 68 2S 0.01009 0.09006 0.03404 -0.02172 -0.02019 69 3S -0.67730 1.02139 -0.31972 2.92126 -3.18818 70 4PX -0.00457 0.01295 -0.04203 -0.06429 0.02182 71 4PY -0.06470 0.00932 0.03544 -0.02033 -0.01368 72 4PZ -0.00094 -0.04767 0.04405 0.06713 0.01518 73 5PX -0.01772 -0.41459 0.81556 1.65294 -0.61116 74 5PY 0.89545 -0.16150 -0.61792 0.35953 0.78202 75 5PZ 0.00835 0.82048 -0.77518 -1.34991 -0.48683 76 6PX -0.24725 0.81020 -0.93362 -1.94669 -0.28810 77 6PY -2.04923 0.14418 1.35948 -0.80025 1.49217 78 6PZ -0.46037 -0.86911 1.36189 3.53695 -0.62412 79 7D 0 -0.01109 0.00366 -0.00382 -0.02811 0.00974 80 7D+1 0.02297 -0.02380 -0.01529 -0.04636 0.01520 81 7D-1 0.04973 -0.01707 -0.02705 0.02340 0.08355 82 7D+2 -0.01445 -0.03411 0.03305 0.04359 -0.00536 83 7D-2 -0.03087 -0.00233 -0.01854 -0.00056 -0.01776 84 8D 0 -0.00297 0.01733 -0.00970 -0.01801 0.01647 85 8D+1 0.00716 -0.00883 0.00316 -0.01973 -0.00420 86 8D-1 0.01753 -0.00439 -0.00487 0.01095 0.03980 87 8D+2 -0.00509 -0.01409 0.02164 0.03626 0.00231 88 8D-2 -0.00440 -0.00199 -0.00946 -0.00012 -0.01774 89 5 Cu 1S -0.00220 0.01449 0.00979 0.01114 0.00285 90 2S -0.00907 0.09019 0.03307 0.02196 -0.02497 91 3S 0.69607 0.99897 -0.31879 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8D+2 -0.00841 -0.01348 0.01068 -0.01520 0.01216 132 8D-2 0.00350 -0.01040 0.00290 -0.00826 0.00888 133 7 Cu 1S -0.00001 0.00784 -0.01298 -0.00011 -0.00580 134 2S -0.00004 0.04739 -0.04531 -0.00079 0.07729 135 3S -0.01290 -2.10304 0.20546 0.00244 4.95879 136 4PX 0.03459 -0.01671 -0.00526 0.01436 -0.04417 137 4PY 0.00242 0.05837 0.00549 0.00084 -0.04084 138 4PZ 0.05367 0.00840 0.00316 0.02201 0.03037 139 5PX -0.57838 0.10057 0.03491 -0.46238 1.35322 140 5PY -0.04061 -1.23345 0.33373 -0.02421 0.94185 141 5PZ -0.89379 -0.01465 -0.03293 -0.71358 -0.92305 142 6PX 0.96254 -0.99608 0.15415 1.11811 -0.04715 143 6PY 0.06201 1.24368 -0.31231 0.05489 1.21130 144 6PZ 1.50001 0.59092 -0.09283 1.72022 0.00317 145 7D 0 0.08276 -0.00799 -0.01027 0.02962 -0.02207 146 7D+1 -0.04207 -0.06877 0.00957 -0.00990 -0.05229 147 7D-1 -0.01873 0.06084 -0.00504 -0.10223 -0.00552 148 7D+2 -0.04601 0.05598 -0.02651 -0.01024 0.00609 149 7D-2 -0.01660 -0.09340 0.00596 -0.06724 0.00463 150 8D 0 0.01439 0.00529 -0.00291 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-0.05686 -0.01790 -0.03795 -0.00880 15 7D-1 0.03987 -0.01210 -0.10232 -0.02587 -0.02623 16 7D+2 -0.00845 0.02992 -0.02261 0.03592 0.00049 17 7D-2 0.02550 0.01490 -0.06960 0.03568 0.03811 18 8D 0 0.00935 0.01224 0.01211 0.00990 0.01016 19 8D+1 -0.00562 -0.00567 -0.00525 -0.01473 0.02267 20 8D-1 0.02015 -0.01130 -0.01616 -0.00709 -0.02358 21 8D+2 -0.00697 0.02433 -0.00746 0.02913 -0.00466 22 8D-2 0.01305 0.01923 -0.01193 0.01165 0.03719 23 2 Cu 1S 0.00680 0.00666 0.02903 -0.00901 0.00207 24 2S 0.05902 0.02991 0.26836 -0.10627 -0.04054 25 3S 1.41314 0.10205 5.14822 -3.20073 -4.86861 26 4PX 0.02447 0.00059 0.09167 -0.06613 -0.04351 27 4PY -0.03430 -0.05452 0.00074 0.00830 0.01151 28 4PZ 0.00871 0.00441 0.04881 0.01937 -0.00646 29 5PX -0.59328 -0.03084 -2.01236 1.44844 1.63676 30 5PY 0.82334 1.49112 -0.07957 -0.18792 -0.33593 31 5PZ -0.14186 0.02147 -1.14950 -0.46294 0.07037 32 6PX -0.29256 -0.05404 -0.99862 0.83944 0.14589 33 6PY -1.53197 -0.65852 0.19545 0.87483 0.61041 34 6PZ -0.44813 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-0.34229 0.05038 0.39351 0.25840 0.24019 55 6PY 1.45466 -0.64760 -0.28902 0.82016 0.61418 56 6PZ -0.52019 0.07180 -0.87683 -0.86860 -0.06874 57 7D 0 -0.00388 -0.03087 -0.04197 -0.02343 -0.01055 58 7D+1 -0.00584 0.00328 -0.06154 0.08084 0.04413 59 7D-1 -0.04675 0.11910 0.00313 -0.00171 -0.00181 60 7D+2 -0.01687 0.00082 0.02332 -0.00730 0.01378 61 7D-2 -0.00097 -0.05668 -0.00336 0.00373 -0.03026 62 8D 0 -0.00194 -0.00839 -0.02247 -0.01369 -0.01697 63 8D+1 0.00552 -0.00248 0.00046 0.01371 0.02316 64 8D-1 -0.01845 0.03025 0.00014 -0.00587 -0.01046 65 8D+2 -0.00333 0.00309 -0.00092 0.00117 0.02477 66 8D-2 0.00321 0.00246 0.00023 -0.00088 0.00435 67 4 Cu 1S -0.01179 -0.00845 -0.03531 0.01247 0.01256 68 2S -0.06250 -0.04451 -0.16841 0.13160 -0.02085 69 3S 0.23063 0.63037 1.79819 3.32309 -5.71855 70 4PX 0.00146 0.01880 0.02762 -0.03417 0.00585 71 4PY 0.08325 0.03537 -0.02391 -0.03344 0.01166 72 4PZ 0.02408 -0.01130 0.00479 -0.00116 0.04443 73 5PX 0.09017 -0.57638 -0.01834 0.26016 0.00316 74 5PY -1.59339 -0.73083 0.34347 0.90612 -0.25944 75 5PZ -0.55788 0.49276 -0.35248 0.07186 -1.78334 76 6PX -0.33279 -0.02161 -0.06737 -0.05352 0.24688 77 6PY 2.79414 0.49431 -0.37043 -1.00526 -0.97506 78 6PZ 0.48453 -0.00859 0.16100 0.61296 -1.79556 79 7D 0 -0.01041 0.02908 -0.00136 0.02569 0.02995 80 7D+1 -0.03130 -0.00607 -0.05268 -0.08564 -0.01331 81 7D-1 -0.03454 -0.07591 0.01945 0.04478 -0.01616 82 7D+2 0.01642 0.00329 0.04995 -0.00683 0.05514 83 7D-2 -0.05963 0.06222 -0.00411 0.05144 0.02934 84 8D 0 -0.00175 0.01608 0.00119 0.01951 0.01551 85 8D+1 -0.01036 -0.00797 -0.01199 -0.02918 -0.01650 86 8D-1 -0.01736 -0.02343 0.00735 0.00778 0.00471 87 8D+2 0.00914 -0.00776 0.01550 -0.00943 0.04032 88 8D-2 -0.02162 0.01348 -0.00084 0.01685 0.00045 89 5 Cu 1S 0.01205 -0.00748 0.03507 0.01367 0.01269 90 2S 0.06303 -0.04014 0.16568 0.13674 -0.01808 91 3S -0.30289 0.57678 -1.87783 3.23350 -5.56454 92 4PX 0.02324 0.01699 -0.00742 -0.01216 -0.03789 93 4PY -0.08355 0.03496 0.02576 -0.03020 0.00968 94 4PZ 0.01474 -0.01366 0.02537 0.03389 -0.02240 95 5PX -0.57483 -0.67567 -0.29180 0.00595 1.60930 96 5PY 1.62184 -0.72489 -0.38527 0.85277 -0.18178 97 5PZ -0.20831 0.35839 -0.14794 -0.31156 0.69059 98 6PX 0.66427 0.00189 0.16304 -0.54777 1.77626 99 6PY -2.74440 0.47675 0.46116 -0.98287 -0.88978 100 6PZ 0.03605 -0.00295 -0.01142 -0.14950 0.52178 101 7D 0 0.01102 -0.00693 -0.00124 -0.06113 0.02541 102 7D+1 0.03642 0.01149 0.05453 -0.03345 -0.00937 103 7D-1 -0.06982 -0.02548 0.00876 -0.06824 -0.01567 104 7D+2 -0.00972 0.01894 -0.05169 0.04879 0.05702 105 7D-2 -0.01052 0.09666 0.01607 -0.01777 0.03001 106 8D 0 0.00185 -0.01462 -0.00222 -0.02892 0.01507 107 8D+1 0.01263 0.00716 0.01257 -0.00254 -0.01540 108 8D-1 -0.02712 -0.00348 0.00317 -0.01963 0.00050 109 8D+2 -0.00568 0.00800 -0.01614 0.01976 0.04104 110 8D-2 -0.00847 0.02772 0.00529 0.00116 -0.00244 111 6 Cu 1S -0.00052 -0.02268 0.00075 -0.01229 -0.03185 112 2S -0.00164 -0.18279 0.00506 -0.03327 -0.07562 113 3S 0.07832 -2.36627 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Cu 1S 0.00008 -0.01669 -0.00007 0.00659 -0.02662 134 2S 0.00240 -0.16771 0.00285 -0.05402 -0.05296 135 3S 0.08632 -4.05164 0.14858 -4.73227 5.54035 136 4PX -0.00350 0.05802 -0.01074 0.06773 -0.02575 137 4PY -0.00106 0.05237 -0.00144 0.00534 -0.00522 138 4PZ -0.00350 -0.03967 -0.01194 -0.04452 0.01695 139 5PX 0.20304 -1.27790 0.14808 -1.61331 0.81247 140 5PY 0.03339 -1.21406 0.02019 -0.06636 0.95187 141 5PZ 0.26154 0.87599 0.10876 1.05056 -0.56868 142 6PX -0.24032 -0.43716 0.15586 0.01162 0.35746 143 6PY 0.00176 -0.29432 0.03847 -0.86774 0.24234 144 6PZ -0.38030 0.29711 0.24028 0.03135 -0.23453 145 7D 0 -0.01930 -0.00194 -0.02201 0.01030 -0.01809 146 7D+1 0.00882 0.02315 0.01015 0.10250 -0.00119 147 7D-1 0.01884 0.04004 -0.04616 0.01692 -0.00141 148 7D+2 0.00949 -0.01804 0.01724 -0.07083 -0.02995 149 7D-2 0.01364 -0.06285 -0.02725 -0.02771 -0.00211 150 8D 0 -0.01176 0.00001 0.00205 0.00551 -0.01365 151 8D+1 0.00526 0.00476 -0.00219 0.02173 -0.00527 152 8D-1 0.00811 0.01606 0.00584 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7D+2 -0.01584 -0.02248 0.03929 0.02268 0.00459 17 7D-2 0.01698 0.03636 -0.06254 -0.02474 -0.00059 18 8D 0 0.00284 0.02706 0.01198 0.00685 0.01477 19 8D+1 0.00615 -0.01438 -0.00796 -0.00408 -0.00945 20 8D-1 -0.00194 0.01487 -0.00044 0.00848 0.04013 21 8D+2 -0.00082 -0.01749 0.02535 0.01627 -0.01073 22 8D-2 0.00399 0.00881 0.00333 -0.01166 0.02565 23 2 Cu 1S -0.00237 -0.03073 0.02284 0.02326 -0.00924 24 2S -0.05982 -0.07456 0.16612 0.04329 -0.03540 25 3S -2.03763 4.65685 1.44636 -1.86905 -1.36026 26 4PX -0.03094 0.02274 0.04272 -0.00786 -0.00967 27 4PY -0.00642 -0.00785 0.02434 0.00756 -0.00997 28 4PZ 0.00438 0.00898 0.00398 -0.00269 -0.00490 29 5PX 0.66271 -1.10402 -0.97320 0.35826 0.41703 30 5PY -0.49963 0.18607 -0.62363 0.19429 -0.16384 31 5PZ -0.01451 -0.16502 0.58747 -0.02577 -0.03365 32 6PX 0.36376 -0.81563 -0.16856 -0.37326 0.42667 33 6PY -0.43167 -0.09730 0.56977 1.07346 -0.47056 34 6PZ 0.06851 0.43307 -0.12432 0.29750 0.02767 35 7D 0 0.04046 -0.01702 -0.01794 -0.00681 -0.00427 36 7D+1 0.00955 0.00551 -0.05344 -0.00169 0.00110 37 7D-1 0.03088 -0.00253 0.03525 -0.00681 -0.01934 38 7D+2 0.01298 0.06291 -0.03318 -0.00685 -0.02704 39 7D-2 0.04633 -0.01609 0.02646 -0.01234 0.01329 40 8D 0 0.00005 -0.00447 0.00693 0.01927 -0.00419 41 8D+1 -0.00658 0.00101 -0.02645 0.00978 0.00592 42 8D-1 0.00599 0.00103 0.00207 -0.01114 0.01296 43 8D+2 -0.01279 0.01735 0.02095 0.01819 -0.01463 44 8D-2 0.02111 -0.00239 0.00501 -0.00329 0.00486 45 3 Cu 1S -0.00222 0.02927 0.02447 0.02324 0.00908 46 2S -0.05725 0.06238 0.16752 0.04380 0.03500 47 3S -1.95719 -4.81230 1.09582 -1.84897 1.37390 48 4PX -0.01639 -0.00242 0.01269 -0.00086 -0.00082 49 4PY -0.00552 0.00751 0.02350 0.00786 0.00933 50 4PZ 0.02555 0.02759 -0.03908 0.00765 -0.01133 51 5PX 0.30026 0.37303 -0.88934 0.16171 -0.20591 52 5PY -0.52380 -0.19320 -0.63504 0.18506 0.17535 53 5PZ -0.54535 -1.13326 0.58766 -0.31862 0.36260 54 6PX 0.08794 0.72880 0.07461 -0.44994 -0.16355 55 6PY -0.43237 0.05813 0.58171 1.06706 0.47916 56 6PZ 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-0.14372 1.99530 -1.00572 -0.22619 -1.25891 77 6PY 0.77322 0.29150 -0.72832 -0.94875 1.51426 78 6PZ 0.08663 0.01980 -0.27705 0.18968 0.57693 79 7D 0 0.03887 0.04588 0.07959 -0.03193 0.00423 80 7D+1 -0.02194 0.06666 0.05726 -0.00079 -0.01350 81 7D-1 -0.07636 -0.00338 0.00298 -0.03448 -0.00177 82 7D+2 -0.00836 0.00798 -0.02627 -0.01814 0.00136 83 7D-2 -0.12357 0.00048 0.03122 -0.00997 0.03160 84 8D 0 0.01370 0.01115 0.04060 0.00511 -0.00737 85 8D+1 -0.01517 0.01362 -0.00773 -0.00348 -0.00339 86 8D-1 -0.01586 0.00057 -0.00081 0.02150 0.00656 87 8D+2 -0.01621 0.03057 -0.01219 0.01923 -0.01285 88 8D-2 -0.03398 -0.00209 0.00415 -0.00690 -0.01038 89 5 Cu 1S -0.00101 -0.01708 -0.01228 0.00323 -0.00504 90 2S 0.01949 -0.26318 -0.18164 0.04273 0.07939 91 3S 0.54438 -9.67590 -6.04858 1.31531 4.15374 92 4PX 0.00373 -0.05195 0.00632 0.00550 -0.00009 93 4PY 0.04577 -0.00962 -0.01285 0.00918 0.02017 94 4PZ -0.00356 -0.10101 -0.07498 0.00971 0.03582 95 5PX -0.30776 1.27020 -1.26178 0.31470 -0.08367 96 5PY -1.92033 0.26422 0.34903 -0.29377 -0.55015 97 5PZ 0.36881 2.90938 2.21677 -0.42507 -1.16560 98 6PX -0.14580 -0.74524 -0.17423 -0.24814 1.07343 99 6PY 0.73234 -0.18859 -0.69434 -0.94726 -1.51284 100 6PZ 0.04839 1.76929 1.17872 0.17118 -0.84395 101 7D 0 -0.04136 -0.03678 -0.00270 -0.00722 0.00644 102 7D+1 0.00828 -0.07758 0.09500 -0.01633 0.00647 103 7D-1 0.14174 -0.00421 -0.02598 0.02048 0.02864 104 7D+2 0.02423 -0.01325 0.01996 -0.03571 -0.00955 105 7D-2 0.02128 -0.00820 0.01562 0.02437 -0.01460 106 8D 0 -0.02771 -0.02624 -0.02550 0.01052 0.01011 107 8D+1 0.00355 -0.00687 0.02506 -0.00505 0.00210 108 8D-1 0.03538 -0.00456 -0.00357 -0.00104 -0.00552 109 8D+2 0.00454 -0.02206 0.02356 0.01760 0.01130 110 8D-2 0.00097 -0.00065 0.00512 -0.02156 0.01102 111 6 Cu 1S 0.02985 0.00062 -0.01701 -0.00800 -0.00007 112 2S 0.30575 -0.00010 0.03945 -0.04258 -0.00040 113 3S 7.57746 -0.21412 7.58928 -0.94018 -0.00429 114 4PX 0.04962 0.00261 0.03157 -0.00770 -0.00284 115 4PY 0.09892 -0.00064 0.04454 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3S -2.26562 0.07765 -1.37203 2.48211 -0.01103 136 4PX 0.03571 -0.01458 0.01090 0.00738 0.00276 137 4PY 0.01130 -0.00106 0.00581 -0.01357 0.00019 138 4PZ -0.02328 -0.02133 -0.00836 -0.00432 0.00399 139 5PX -0.71033 0.71596 -0.95853 0.47520 -0.19870 140 5PY -0.68304 0.03041 0.28495 -0.12308 -0.01226 141 5PZ 0.48094 1.01907 0.66430 -0.30534 -0.29989 142 6PX -0.51844 -0.26264 0.16857 0.44507 0.28818 143 6PY 0.22528 0.00076 -0.40553 -1.58205 0.01460 144 6PZ 0.32658 -0.39302 -0.11137 -0.23962 0.44283 145 7D 0 -0.03302 -0.04328 -0.00873 0.00843 0.00045 146 7D+1 -0.05088 0.01816 0.02168 -0.01500 0.00145 147 7D-1 0.00681 0.06784 -0.03349 0.00531 -0.03124 148 7D+2 -0.01143 0.02150 -0.03366 0.02831 0.00191 149 7D-2 -0.01539 0.04343 0.05455 -0.00636 -0.02041 150 8D 0 0.00382 -0.02201 -0.00189 -0.01473 0.01163 151 8D+1 0.00214 0.00959 0.03130 -0.02170 -0.00617 152 8D-1 0.01803 0.01154 0.00229 0.01178 0.00307 153 8D+2 0.00698 0.01291 -0.02916 -0.00481 -0.00696 154 8D-2 -0.02696 0.00852 -0.00315 -0.02047 0.00154 155 8 Cu 1S 0.01883 0.00001 0.00554 0.01848 0.00001 156 2S 0.07126 0.00108 0.01935 0.05338 -0.00023 157 3S -1.90217 0.06982 -1.15827 0.87587 -0.01316 158 4PX 0.02124 -0.01649 0.00508 -0.01075 -0.00099 159 4PY 0.00480 -0.00063 0.00571 0.00111 -0.00015 160 4PZ -0.01358 -0.02428 -0.00473 0.00701 -0.00164 161 5PX -0.71460 0.64542 -0.62687 0.31935 -0.02617 162 5PY -0.33116 0.02532 -0.12282 -0.07412 0.00244 163 5PZ 0.46036 0.92902 0.45949 -0.20725 -0.03723 164 6PX 0.22129 -0.13950 -0.36966 -0.47631 0.42805 165 6PY 0.49456 -0.01540 0.01235 -0.34761 0.02327 166 6PZ -0.14558 -0.23106 0.23007 0.32123 0.65522 167 7D 0 0.02097 -0.01861 -0.02959 0.02093 0.00454 168 7D+1 0.07504 0.01426 -0.01705 0.00374 -0.00156 169 7D-1 -0.02196 -0.06666 0.01436 0.00408 -0.01705 170 7D+2 -0.03493 0.01681 -0.03127 0.03276 -0.00126 171 7D-2 0.03830 -0.04102 -0.03262 -0.00214 -0.01100 172 8D 0 -0.00257 -0.01251 0.00607 -0.01447 -0.00234 173 8D+1 0.01716 0.00616 0.02726 -0.00741 0.00066 174 8D-1 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-0.00456 194 5PZ 0.05156 0.00519 -0.00500 -0.08497 -0.08747 141 142 143 144 145 V V V V V EIGENVALUES -- 0.53498 0.59492 0.64104 0.65315 0.66574 1 1 Cu 1S -0.06856 0.00989 -0.02828 0.00009 0.01117 2 2S -0.23442 0.05080 -0.01180 0.00019 -0.00407 3 3S 2.41702 -1.32655 1.83141 -0.03547 2.37711 4 4PX 0.01258 -0.01319 0.00465 -0.00351 -0.00522 5 4PY -0.03342 0.03147 -0.00023 0.00002 0.00337 6 4PZ -0.00707 0.00753 -0.00317 -0.00546 0.00310 7 5PX 0.15244 0.40979 -0.30444 -0.02987 0.25879 8 5PY -0.31208 -0.22141 0.77368 -0.00732 -0.20037 9 5PZ -0.08978 -0.25847 0.17169 -0.03756 -0.16107 10 6PX 0.98685 -0.64478 -0.34146 0.03504 -1.03642 11 6PY -0.16068 -0.03671 -0.07785 -0.00694 0.99459 12 6PZ -0.63727 0.42106 0.22392 0.02906 0.63119 13 7D 0 0.09175 0.06802 -0.03232 0.17733 0.03386 14 7D+1 0.01142 -0.00393 -0.07718 -0.09267 -0.04289 15 7D-1 -0.03843 0.07636 0.05547 0.07346 -0.04854 16 7D+2 0.14412 0.12998 0.01279 -0.10771 0.08692 17 7D-2 0.07425 -0.10478 -0.08757 0.04065 0.08040 18 8D 0 -0.14395 -0.10550 0.05049 -0.28838 -0.05520 19 8D+1 -0.02435 0.01027 0.11048 0.14986 0.05522 20 8D-1 0.06499 -0.10798 -0.07675 -0.09934 0.07001 21 8D+2 -0.21981 -0.20378 -0.00964 0.17356 -0.12966 22 8D-2 -0.12371 0.14650 0.12181 -0.05288 -0.11651 23 2 Cu 1S 0.00355 -0.02615 0.06176 0.10743 0.04051 24 2S 0.02141 -0.09673 0.12749 0.18407 0.07262 25 3S -0.31356 -0.33735 -1.40383 -3.70156 -1.23568 26 4PX 0.00335 -0.01232 0.00096 0.00107 -0.00523 27 4PY 0.00757 -0.00423 0.00591 -0.00396 -0.00416 28 4PZ 0.00164 -0.00447 0.00506 -0.00569 0.00153 29 5PX -0.07010 0.21209 0.31463 0.72450 0.25621 30 5PY 0.07963 0.04563 -0.19301 -0.04892 0.09528 31 5PZ 0.00877 -0.01868 -0.01088 0.07674 -0.07513 32 6PX -0.03293 -0.35838 0.49586 0.86185 0.25662 33 6PY 0.77884 -0.49163 -0.25102 0.00781 -0.68863 34 6PZ 0.12650 -0.14695 0.16617 -0.18736 0.06048 35 7D 0 -0.02249 0.08221 -0.10754 0.02706 0.02009 36 7D+1 -0.00651 -0.09216 0.09251 -0.01553 0.04128 37 7D-1 0.00656 -0.01107 0.01167 -0.01089 0.02605 38 7D+2 -0.05285 -0.17170 0.02557 0.10077 -0.01020 39 7D-2 0.02296 -0.01248 -0.06558 0.01661 0.04444 40 8D 0 0.02512 -0.10666 0.17470 -0.02170 -0.01877 41 8D+1 0.00863 0.13535 -0.13016 0.03607 -0.04563 42 8D-1 -0.01330 0.01058 -0.02129 0.01551 -0.03805 43 8D+2 0.07757 0.22923 -0.05598 -0.18734 0.00862 44 8D-2 -0.03001 0.00931 0.09030 -0.00844 -0.05080 45 3 Cu 1S 0.00391 -0.02630 0.05968 -0.11041 0.03836 46 2S 0.02215 -0.09697 0.12354 -0.18987 0.06918 47 3S -0.32211 -0.33220 -1.33253 3.77296 -1.16065 48 4PX -0.00038 -0.00077 -0.00452 -0.00557 -0.00346 49 4PY 0.00741 -0.00367 0.00574 0.00349 -0.00404 50 4PZ -0.00402 0.01317 -0.00308 -0.00165 0.00426 51 5PX -0.03815 0.10146 0.13973 -0.23420 0.16568 52 5PY 0.08097 0.04050 -0.20080 0.07875 0.09261 53 5PZ 0.05440 -0.18664 -0.26276 0.70527 -0.19303 54 6PX -0.15327 0.00572 0.04556 -0.52887 0.05880 55 6PY 0.77113 -0.47135 -0.27418 0.02581 -0.69425 56 6PZ -0.05889 0.41058 -0.49450 0.72751 -0.21261 57 7D 0 -0.03469 -0.20443 0.09886 -0.05861 0.01699 58 7D+1 0.00158 0.05419 -0.01544 0.03130 0.04666 59 7D-1 -0.02853 0.00130 0.05841 0.00305 -0.04930 60 7D+2 -0.04358 -0.00681 -0.09954 -0.08143 -0.00602 61 7D-2 0.00079 0.00684 -0.04441 -0.01705 -0.00381 62 8D 0 0.05244 0.27931 -0.15916 0.10989 -0.02104 63 8D+1 -0.00805 -0.06234 0.04327 -0.08212 -0.04970 64 8D-1 0.03966 0.00748 -0.07874 0.01150 0.06006 65 8D+2 0.05840 0.00630 0.14506 0.13396 0.00773 66 8D-2 0.00312 -0.00803 0.06734 0.01710 0.01197 67 4 Cu 1S 0.02055 0.01176 0.05660 0.15437 -0.01251 68 2S 0.02636 0.02276 0.10625 0.23918 -0.02184 69 3S -0.44980 -0.73389 -1.37121 -4.91638 0.19321 70 4PX 0.00086 0.00477 -0.00108 0.01045 -0.00154 71 4PY -0.00037 -0.00082 -0.00454 -0.00434 0.00003 72 4PZ 0.00070 0.00376 0.00751 0.00424 -0.00018 73 5PX -0.00056 0.23145 -0.39921 -0.88665 0.05899 74 5PY 0.14659 -0.08618 0.06677 0.14390 0.05917 75 5PZ -0.02197 -0.33708 -0.13149 -0.41575 -0.01830 76 6PX -0.20162 0.58959 -0.46917 -1.15105 0.03293 77 6PY -0.30945 0.44777 0.30198 -0.18897 0.57338 78 6PZ 0.24073 -0.71647 0.13291 0.19633 -0.07235 79 7D 0 -0.01387 0.04359 -0.20287 0.07822 -0.02743 80 7D+1 -0.01515 -0.08411 0.05110 -0.03771 0.07778 81 7D-1 0.00563 -0.04815 -0.11414 0.00733 0.05185 82 7D+2 -0.04747 -0.18827 0.01160 0.15936 -0.01866 83 7D-2 0.02782 -0.01721 0.02393 0.02394 0.03707 84 8D 0 0.01735 -0.07448 0.30816 -0.11723 0.04401 85 8D+1 0.02593 0.11445 -0.08769 0.05695 -0.11204 86 8D-1 0.00247 0.05911 0.16851 -0.00954 -0.06242 87 8D+2 0.06199 0.26507 -0.02405 -0.25367 0.02664 88 8D-2 -0.01725 0.00341 -0.04833 -0.02663 -0.04053 89 5 Cu 1S 0.02037 0.01153 0.05342 -0.15496 -0.01543 90 2S 0.02577 0.02255 0.10110 -0.24014 -0.02652 91 3S -0.45690 -0.71668 -1.27404 4.93469 0.28560 92 4PX -0.00034 -0.00147 -0.00715 -0.00027 -0.00044 93 4PY -0.00052 -0.00111 -0.00472 0.00510 0.00004 94 4PZ -0.00117 -0.00570 -0.00170 0.01123 0.00160 95 5PX 0.01608 0.40243 -0.04582 -0.01948 0.03897 96 5PY 0.14791 -0.07621 0.07892 -0.19723 0.05647 97 5PZ 0.00503 -0.07400 0.39513 -0.97931 -0.06626 98 6PX -0.29020 0.86976 -0.30290 0.63444 0.08216 99 6PY -0.31830 0.46212 0.30777 0.14608 0.56164 100 6PZ 0.10173 -0.26668 0.33722 -0.98590 -0.04766 101 7D 0 -0.03805 -0.20279 0.08861 -0.07660 0.04639 102 7D+1 -0.00099 0.03872 -0.10564 0.03539 0.04505 103 7D-1 -0.03269 0.01798 0.02148 0.01363 -0.05329 104 7D+2 -0.03071 -0.04986 -0.16975 -0.16069 -0.05763 105 7D-2 0.00422 0.03559 0.09865 -0.01395 -0.03361 106 8D 0 0.05552 0.28446 -0.14668 0.12509 -0.06646 107 8D+1 0.00556 -0.06617 0.15569 -0.05888 -0.06144 108 8D-1 0.02178 -0.00362 -0.02049 -0.01028 0.06035 109 8D+2 0.03827 0.06142 0.25739 0.24918 0.08777 110 8D-2 -0.00666 -0.05173 -0.15061 0.01941 0.04280 111 6 Cu 1S -0.01629 0.01098 -0.15699 0.00185 -0.00456 112 2S -0.05472 0.00715 -0.26359 0.00277 -0.00202 113 3S -0.51859 -1.11487 5.37182 -0.07789 0.69207 114 4PX -0.00404 0.00007 0.00718 -0.00596 -0.00030 115 4PY -0.01578 -0.00641 0.00812 -0.00046 0.00049 116 4PZ 0.00314 0.00017 -0.00502 -0.00894 0.00005 117 5PX 0.04344 0.25414 -0.51825 0.04798 -0.05227 118 5PY 0.24644 0.00539 -0.77687 0.01318 -0.06356 119 5PZ -0.03642 -0.16536 0.36164 0.05874 0.03759 120 6PX -0.32233 0.70948 -0.07764 -0.16604 0.79635 121 6PY -0.46838 -0.36666 -0.89484 0.00126 -0.25892 122 6PZ 0.22516 -0.44493 0.07358 -0.25428 -0.51100 123 7D 0 0.04045 0.12731 -0.00550 0.16515 -0.01483 124 7D+1 -0.00055 0.04120 0.03439 -0.08730 -0.08153 125 7D-1 0.00626 0.05053 0.00625 0.03983 -0.05461 126 7D+2 0.07086 0.18920 -0.04471 -0.09650 0.03591 127 7D-2 -0.00272 -0.05545 -0.01001 0.01703 0.08190 128 8D 0 -0.05191 -0.17430 -0.00992 -0.25655 0.01805 129 8D+1 -0.00298 -0.04592 -0.08602 0.13581 0.10725 130 8D-1 -0.01149 -0.06335 -0.00934 -0.05236 0.07373 131 8D+2 -0.08812 -0.26756 0.06664 0.14941 -0.04825 132 8D-2 0.00878 0.06699 0.01241 -0.02058 -0.11096 133 7 Cu 1S -0.01955 -0.11648 -0.03294 0.00019 0.01716 134 2S -0.02999 -0.22097 -0.07616 -0.00001 0.02944 135 3S 0.11396 2.48534 0.20966 -0.01399 -0.73198 136 4PX -0.00433 -0.00139 0.00799 -0.00001 0.00332 137 4PY 0.00703 -0.00463 0.00360 0.00016 -0.00422 138 4PZ 0.00254 0.00101 -0.00534 0.00005 -0.00200 139 5PX 0.08561 0.47679 -0.11443 -0.15371 -0.07511 140 5PY 0.05541 0.31258 0.12899 -0.01322 0.03422 141 5PZ -0.05648 -0.32094 0.06661 -0.23115 0.04497 142 6PX -0.10051 -0.08429 0.17002 0.10708 -0.18816 143 6PY 0.08730 0.44180 0.29138 0.00258 -0.07013 144 6PZ 0.06115 0.03793 -0.11673 0.16627 0.12721 145 7D 0 0.01410 0.02129 0.09758 -0.17068 0.02532 146 7D+1 -0.01786 -0.04300 0.02234 0.08846 -0.02586 147 7D-1 0.01669 -0.04640 0.00890 -0.02168 0.02307 148 7D+2 0.04207 0.06939 0.15444 0.09743 0.07338 149 7D-2 -0.02248 0.07605 0.00315 -0.00711 -0.03034 150 8D 0 -0.01538 -0.03653 -0.14706 0.25644 -0.03769 151 8D+1 0.01557 0.02633 -0.04041 -0.13218 0.02817 152 8D-1 -0.02900 0.04097 -0.01497 0.02570 -0.02451 153 8D+2 -0.04363 -0.08173 -0.22694 -0.14613 -0.09895 154 8D-2 0.04105 -0.07077 -0.00253 0.00624 0.03031 155 8 Cu 1S -0.02938 -0.07809 0.05811 -0.00129 0.00537 156 2S -0.06115 -0.14913 0.07001 -0.00199 0.01673 157 3S 0.22083 1.98302 -2.10631 0.03693 -0.32966 158 4PX 0.00173 -0.00541 -0.00005 -0.00072 0.00394 159 4PY -0.00090 -0.00147 -0.01668 0.00020 -0.00402 160 4PZ -0.00110 0.00351 0.00061 -0.00108 -0.00241 161 5PX 0.03085 0.35665 -0.44986 -0.07546 -0.07965 162 5PY -0.01863 -0.27047 0.32007 -0.00929 0.05449 163 5PZ -0.01903 -0.22293 0.27961 -0.13281 0.04746 164 6PX 0.22846 0.06526 -0.09970 -0.00011 -0.01018 165 6PY 0.15737 -0.06898 0.26055 -0.00457 0.20284 166 6PZ -0.15184 -0.04133 0.05864 -0.01302 0.00522 167 7D 0 0.00625 0.03621 0.11084 -0.15384 -0.01160 168 7D+1 -0.00772 0.02398 0.00300 0.08378 -0.02313 169 7D-1 0.01686 0.02725 -0.01144 -0.08357 0.05834 170 7D+2 0.01958 0.04343 0.19146 0.09221 0.01203 171 7D-2 -0.02485 -0.03587 0.03698 -0.04674 -0.09266 172 8D 0 -0.01065 -0.05809 -0.15374 0.21811 0.01335 173 8D+1 0.00064 -0.05282 0.01772 -0.11880 0.02885 174 8D-1 -0.01550 -0.02107 -0.00663 0.10843 -0.08267 175 8D+2 -0.02071 -0.05461 -0.28765 -0.12973 -0.01905 176 8D-2 0.02215 0.02336 -0.01769 0.05910 0.13070 177 9 C 1S 0.03718 0.01226 -0.01826 -0.00016 0.05194 178 2S -0.17669 -0.09732 0.09174 -0.00584 0.36106 179 3S -2.23208 0.38616 0.24643 0.00183 -0.27066 180 4PX -0.32675 0.08367 0.00468 -0.03216 -0.12448 181 4PY 0.98864 -0.30598 -0.08785 -0.00382 0.30063 182 4PZ 0.17513 -0.04333 -0.00039 -0.05195 0.06898 183 5PX 0.14210 -0.04369 -0.14131 0.11756 0.18761 184 5PY -0.53053 0.10506 0.30348 0.01095 -0.59052 185 5PZ -0.07339 0.02405 0.08377 0.17932 -0.09822 186 10 O 1S -0.09061 0.01471 0.00172 -0.00019 0.00978 187 2S 0.25914 -0.02802 -0.00970 0.00000 0.05946 188 3S 0.83262 -0.19311 0.04200 0.00221 -0.27354 189 4PX -0.08179 -0.18173 -0.23158 0.12764 -0.32208 190 4PY 0.08578 -0.09025 -0.22207 0.00344 0.71029 191 4PZ 0.04886 0.12097 0.16151 0.18246 0.18580 192 5PX -0.39667 0.34656 0.38041 -0.19630 0.44635 193 5PY 1.33489 -0.19299 0.17784 -0.00476 -0.94496 194 5PZ 0.21022 -0.21733 -0.25816 -0.28036 -0.25929 146 147 148 149 150 V V V V V EIGENVALUES -- 0.68515 0.69009 0.69414 0.72279 0.73871 1 1 Cu 1S 0.03435 -0.02102 -0.00026 0.00267 -0.00033 2 2S 0.06795 0.00784 -0.00136 0.00225 -0.00074 3 3S 1.65773 0.45734 -0.01615 -1.74811 0.03842 4 4PX 0.00536 0.00278 -0.00679 -0.01194 -0.00039 5 4PY -0.00559 0.02605 -0.00073 0.00648 -0.00045 6 4PZ -0.00341 -0.00292 -0.01019 0.00760 -0.00190 7 5PX -0.04937 -0.15760 0.19465 0.26821 0.16021 8 5PY 0.33334 0.13456 0.00637 -0.08440 0.01959 9 5PZ 0.02155 0.10798 0.29447 -0.17656 0.29576 10 6PX -0.46713 0.49315 -0.26101 0.13430 -0.20973 11 6PY 0.57310 -0.02058 -0.01322 0.04364 0.00580 12 6PZ 0.28015 -0.32926 -0.39138 -0.08882 -0.32805 13 7D 0 0.07162 0.02687 0.06863 -0.07776 -0.14473 14 7D+1 0.15951 0.09684 -0.02968 -0.19444 0.07376 15 7D-1 0.01052 -0.04618 -0.16663 -0.08730 0.02178 16 7D+2 -0.01876 -0.04609 -0.02827 0.02758 0.08203 17 7D-2 -0.00727 0.06722 -0.11207 0.12275 0.02013 18 8D 0 -0.10738 -0.05518 -0.11636 0.13473 0.22684 19 8D+1 -0.23718 -0.15901 0.05296 0.35328 -0.11553 20 8D-1 -0.02328 0.05854 0.22760 0.14378 -0.03336 21 8D+2 0.02585 0.05512 0.05172 -0.06336 -0.12945 22 8D-2 0.02233 -0.08782 0.15342 -0.20131 -0.03132 23 2 Cu 1S 0.02338 -0.00145 0.06158 -0.06298 0.03680 24 2S 0.04154 -0.02945 0.10185 -0.10076 0.06532 25 3S -0.66694 -0.85067 -1.51384 1.43324 -0.51711 26 4PX -0.00915 -0.00674 -0.00369 0.00979 -0.00060 27 4PY 0.00184 -0.00994 0.00848 -0.00075 0.00645 28 4PZ -0.00255 0.00068 -0.00236 0.00083 -0.00092 29 5PX 0.13103 0.23916 0.33941 -0.45678 0.09133 30 5PY 0.02046 -0.15225 0.00906 0.05611 -0.18759 31 5PZ 0.13870 0.03416 0.10285 0.09956 0.10426 32 6PX 0.25848 0.05000 0.32708 -0.29932 0.10620 33 6PY -0.31513 0.24870 -0.15222 -0.08287 0.02820 34 6PZ -0.07887 0.13037 -0.05204 0.02076 -0.03526 35 7D 0 -0.14858 -0.01633 0.01732 -0.01842 0.03181 36 7D+1 -0.20007 -0.04631 0.00366 0.03732 -0.03137 37 7D-1 -0.00939 0.01600 0.08886 0.26052 -0.01458 38 7D+2 0.02081 0.01647 0.00770 0.00011 0.04093 39 7D-2 -0.04241 0.09701 -0.16021 -0.03219 0.16709 40 8D 0 0.22137 0.03337 -0.01345 0.01424 -0.04372 41 8D+1 0.26296 0.06170 -0.00629 -0.07250 0.04086 42 8D-1 0.01526 -0.00299 -0.14294 -0.43074 0.04074 43 8D+2 -0.01300 -0.02438 -0.02267 0.01691 -0.05901 44 8D-2 0.05127 -0.11249 0.21237 0.06143 -0.22252 45 3 Cu 1S 0.02249 -0.00359 -0.06255 -0.06317 -0.03978 46 2S 0.03999 -0.03321 -0.10228 -0.10122 -0.06954 47 3S -0.63632 -0.80629 1.56878 1.43251 0.57366 48 4PX -0.00151 -0.00309 -0.00020 0.00315 -0.00017 49 4PY 0.00221 -0.01010 -0.00838 -0.00097 -0.00690 50 4PZ 0.00926 0.00625 -0.00443 -0.00913 -0.00126 51 5PX -0.07473 0.07144 -0.05102 -0.27809 0.03609 52 5PY 0.00983 -0.15979 0.01321 0.06387 0.19657 53 5PZ -0.17024 -0.21507 0.36715 0.37282 0.13414 54 6PX 0.18195 -0.11406 -0.18721 -0.13656 -0.08412 55 6PY -0.31697 0.24737 0.15360 -0.07568 -0.02374 56 6PZ -0.18367 -0.10414 0.27865 0.27083 0.08559 57 7D 0 -0.07877 -0.00543 0.00671 0.03504 -0.01083 58 7D+1 -0.23759 -0.04631 -0.01085 0.02672 0.01712 59 7D-1 0.02729 -0.09995 -0.10795 -0.07426 0.14699 60 7D+2 -0.02238 0.01688 -0.02084 -0.00912 -0.06269 61 7D-2 -0.01973 0.02829 0.14361 -0.25128 -0.08318 62 8D 0 0.10738 0.00467 0.00424 -0.04768 0.01658 63 8D+1 0.32344 0.07109 0.00511 -0.06826 -0.02546 64 8D-1 -0.03118 0.11050 0.13454 0.11548 -0.18740 65 8D+2 0.05685 -0.01413 0.02909 0.01759 0.08569 66 8D-2 0.02347 -0.04740 -0.21331 0.41785 0.12968 67 4 Cu 1S -0.03071 0.01358 0.04131 0.03426 0.00871 68 2S -0.08652 0.01171 0.08900 0.03721 0.03244 69 3S -0.78570 -0.90358 -0.89408 -1.81335 0.19465 70 4PX 0.01302 0.00781 -0.00494 0.00835 -0.00732 71 4PY -0.00305 0.01305 0.00981 -0.01637 0.00785 72 4PZ 0.00429 0.00805 -0.00138 0.00096 -0.00017 73 5PX -0.19993 -0.22128 -0.08201 -0.19149 0.12773 74 5PY 0.07220 -0.47046 -0.22229 0.74145 -0.23496 75 5PZ -0.19618 -0.22143 0.03744 -0.08773 0.08708 76 6PX -0.25880 -0.33040 -0.48382 -0.09709 -0.14570 77 6PY 0.31110 -0.38111 0.65547 0.32407 0.55520 78 6PZ 0.08013 0.17037 0.32990 -0.08757 0.19704 79 7D 0 -0.06467 -0.15396 -0.00530 0.03012 -0.01184 80 7D+1 -0.16417 -0.08027 0.01791 -0.08496 0.00421 81 7D-1 -0.02664 0.11515 0.08498 -0.03157 -0.08478 82 7D+2 0.07259 -0.06974 0.02078 -0.01550 0.02928 83 7D-2 -0.03536 0.05855 -0.17600 0.09075 -0.02332 84 8D 0 0.09662 0.22791 0.00367 -0.06215 0.01984 85 8D+1 0.21015 0.10009 -0.01121 0.15257 0.00250 86 8D-1 0.04068 -0.16648 -0.11970 0.10357 0.11011 87 8D+2 -0.08863 0.11266 -0.04800 0.02528 -0.04992 88 8D-2 0.04879 -0.09401 0.23461 -0.13710 0.02324 89 5 Cu 1S -0.03146 0.01278 -0.04078 0.03327 -0.00637 90 2S -0.08777 0.00931 -0.08791 0.03593 -0.03146 91 3S -0.74678 -0.89265 0.89664 -1.78749 -0.34530 92 4PX 0.00155 -0.00443 0.00125 0.00295 0.00256 93 4PY -0.00368 0.01197 -0.01046 -0.01657 -0.00868 94 4PZ -0.01336 -0.01127 -0.00423 -0.00718 -0.00723 95 5PX 0.09407 0.12590 0.05383 -0.02198 0.00916 96 5PY 0.08693 -0.44119 0.23560 0.74452 0.24896 97 5PZ 0.25101 0.31648 -0.07879 0.17027 0.17438 98 6PX -0.17814 -0.25777 0.52087 0.02549 0.23555 99 6PY 0.30701 -0.39992 -0.64016 0.32798 -0.55121 100 6PZ 0.18012 0.24336 -0.28252 0.10617 -0.00575 101 7D 0 -0.04027 -0.05518 -0.01651 -0.06864 -0.02579 102 7D+1 -0.17963 -0.11910 0.00051 -0.03235 0.01927 103 7D-1 0.03664 -0.11870 -0.12395 -0.07465 -0.05506 104 7D+2 0.05350 -0.11109 -0.00116 0.04345 -0.00211 105 7D-2 0.00611 -0.08956 0.15241 0.06584 -0.06329 106 8D 0 0.05190 0.07608 0.02825 0.12651 0.03956 107 8D+1 0.23744 0.16007 -0.01395 0.05685 -0.03563 108 8D-1 -0.05193 0.17971 0.16302 0.09147 0.06536 109 8D+2 -0.05522 0.17769 0.01959 -0.08145 0.01055 110 8D-2 -0.01139 0.12649 -0.20901 -0.15116 0.08472 111 6 Cu 1S -0.00695 -0.01100 0.00002 -0.00035 -0.00111 112 2S -0.00205 0.04252 -0.00124 -0.00512 -0.00164 113 3S 1.79050 2.33690 -0.05097 0.22559 0.03228 114 4PX 0.00951 0.00340 -0.00067 0.01403 -0.00542 115 4PY 0.00203 0.02195 -0.00050 -0.00178 -0.00010 116 4PZ -0.00623 -0.00296 -0.00099 -0.00903 -0.00861 117 5PX -0.15386 -0.22101 0.12220 -0.58329 0.07900 118 5PY -0.27980 -0.79530 0.02187 0.31309 -0.00337 119 5PZ 0.10940 0.17458 0.18233 0.36640 0.14144 120 6PX 0.05010 0.11739 -0.00878 -0.21250 0.12010 121 6PY -0.24126 -0.68405 0.00909 0.07363 0.00290 122 6PZ -0.02624 -0.05170 -0.01308 0.13492 0.19785 123 7D 0 0.05498 0.02787 0.08189 0.08915 0.16919 124 7D+1 0.18018 -0.05489 -0.03525 0.16465 -0.09234 125 7D-1 -0.00159 -0.10349 -0.12252 -0.03401 0.11736 126 7D+2 -0.06649 0.08222 -0.04007 0.00375 -0.10472 127 7D-2 0.00891 0.15982 -0.08785 0.06601 0.06419 128 8D 0 -0.08780 -0.04429 -0.12326 -0.14632 -0.25984 129 8D+1 -0.25917 0.07889 0.05531 -0.28556 0.14102 130 8D-1 0.00429 0.12779 0.14233 0.03970 -0.16963 131 8D+2 0.08099 -0.12755 0.06317 0.00580 0.15985 132 8D-2 -0.01769 -0.19947 0.10404 -0.08313 -0.09100 133 7 Cu 1S 0.02270 0.02293 -0.00093 -0.12122 -0.00037 134 2S 0.04628 -0.01121 -0.00069 -0.15437 -0.00040 135 3S -0.00552 -0.53399 0.01872 4.06709 0.00260 136 4PX -0.00145 -0.00127 -0.00065 -0.01694 0.00073 137 4PY -0.01064 0.01066 -0.00016 -0.01189 0.00051 138 4PZ 0.00130 0.00045 -0.00090 0.01134 0.00123 139 5PX -0.05944 -0.22400 0.07856 0.91311 0.00753 140 5PY 0.30931 -0.17873 0.00622 0.59688 0.00575 141 5PZ 0.02742 0.15484 0.10773 -0.61481 0.01913 142 6PX 0.14350 0.04225 -0.05137 0.55257 0.01753 143 6PY -0.16165 -0.03848 -0.00170 0.32854 -0.00669 144 6PZ -0.08689 -0.02756 -0.08216 -0.37133 0.00882 145 7D 0 -0.00537 0.12381 -0.10877 -0.02368 0.15118 146 7D+1 0.10102 0.17502 0.04739 -0.05318 -0.08053 147 7D-1 -0.01278 0.09117 0.07163 0.02653 0.08435 148 7D+2 -0.09855 0.07055 0.05581 0.01093 -0.09162 149 7D-2 0.01719 -0.11775 0.05345 -0.04427 0.05139 150 8D 0 0.00875 -0.19014 0.14400 0.03355 -0.23931 151 8D+1 -0.12586 -0.24480 -0.06331 0.04243 0.12809 152 8D-1 0.00909 -0.12587 -0.07464 -0.06651 -0.13978 153 8D+2 0.12514 -0.12709 -0.07435 0.00977 0.14474 154 8D-2 -0.01040 0.16029 -0.05770 0.10689 -0.08386 155 8 Cu 1S 0.06507 -0.05944 0.00008 0.00884 -0.00114 156 2S 0.11841 -0.07763 -0.00069 -0.06203 -0.00236 157 3S -0.69654 1.15233 -0.00863 -1.85287 0.01899 158 4PX -0.00429 -0.00082 0.00277 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-0.15244 0.00267 -0.08596 0.00331 179 3S 0.12783 0.27085 -0.00271 0.17584 0.00509 180 4PX -0.09171 0.08398 0.02625 0.00589 0.02490 181 4PY 0.19993 -0.31161 0.00415 -0.09860 0.00371 182 4PZ 0.05221 -0.04196 0.04127 -0.00089 0.04338 183 5PX 0.07002 -0.02857 -0.22067 0.08519 -0.22491 184 5PY -0.22215 0.43951 -0.01750 -0.01153 -0.00832 185 5PZ -0.03711 -0.00818 -0.34021 -0.05087 -0.38051 186 10 O 1S 0.00010 0.00191 0.00004 0.00170 0.00007 187 2S 0.02107 -0.00543 -0.00003 0.01021 0.00031 188 3S -0.07481 -0.01414 -0.00049 -0.08986 -0.00172 189 4PX -0.15123 0.19941 -0.25974 0.11562 -0.19450 190 4PY 0.29184 -0.13114 -0.01332 0.06163 -0.00205 191 4PZ 0.08714 -0.13684 -0.39651 -0.07408 -0.31955 192 5PX 0.18043 -0.23029 0.42397 -0.15913 0.34439 193 5PY -0.28064 -0.04325 0.02318 -0.16792 0.00431 194 5PZ -0.10643 0.17105 0.64830 0.10388 0.56801 151 152 153 154 155 V V V V V EIGENVALUES -- 0.74065 0.77384 0.77629 0.79434 0.81202 1 1 Cu 1S 0.00431 0.02437 0.00017 0.00162 0.00127 2 2S -0.00431 0.08576 0.00105 0.05816 0.00256 3 3S -1.89780 0.78710 0.02417 -1.84777 -0.03606 4 4PX -0.02607 -0.01189 -0.01568 -0.01237 0.00164 5 4PY 0.01331 0.01208 -0.00087 0.06806 0.00091 6 4PZ 0.01641 0.00788 -0.02379 0.00581 0.00319 7 5PX 1.02473 0.24336 0.46217 -0.24629 -0.19315 8 5PY -0.57077 0.27733 0.02930 0.21878 -0.00346 9 5PZ -0.63467 -0.18018 0.69996 0.15597 -0.30024 10 6PX -0.15769 0.39668 -0.01956 -0.33731 0.03042 11 6PY -0.71292 -0.22329 -0.00397 -0.12600 -0.00665 12 6PZ 0.11905 -0.25100 -0.04925 0.22360 0.06088 13 7D 0 -0.02114 -0.02801 0.13314 -0.01129 -0.03404 14 7D+1 -0.05290 0.01242 -0.06776 -0.02410 0.02652 15 7D-1 -0.00502 0.05928 -0.00565 -0.03733 -0.16027 16 7D+2 0.01611 -0.04752 -0.07727 -0.00275 0.02849 17 7D-2 0.00597 -0.09297 -0.01187 0.05819 -0.10408 18 8D 0 0.04378 0.06190 -0.23388 0.05740 0.07565 19 8D+1 0.07540 -0.02297 0.11970 0.05311 -0.05368 20 8D-1 0.01038 -0.13729 -0.00481 0.02610 0.27450 21 8D+2 0.00053 0.10326 0.13709 0.05562 -0.05703 22 8D-2 -0.01094 0.21722 0.01257 -0.03509 0.17958 23 2 Cu 1S 0.05851 0.10948 0.06277 -0.02952 -0.00484 24 2S 0.09102 0.12446 0.10680 -0.05729 -0.03191 25 3S -0.87097 -2.86053 -0.60040 0.65131 0.23034 26 4PX -0.01225 -0.02295 -0.00189 0.00707 0.01001 27 4PY 0.01097 -0.00438 -0.00014 -0.00859 -0.00189 28 4PZ -0.00065 -0.00457 -0.00163 -0.00406 -0.01052 29 5PX 0.35659 1.03657 0.12743 -0.17546 -0.06927 30 5PY -0.04249 -0.08673 0.23033 -0.19167 -0.08290 31 5PZ -0.13571 -0.30181 0.14974 0.17244 0.20509 32 6PX 0.08799 0.55327 0.06114 -0.09805 -0.04585 33 6PY -0.09725 0.14162 -0.25128 -0.20718 0.11742 34 6PZ -0.17825 -0.01360 -0.03104 -0.03468 -0.16876 35 7D 0 -0.00028 -0.03855 0.10710 -0.18831 0.14325 36 7D+1 -0.08325 -0.09822 -0.08203 0.02884 -0.07230 37 7D-1 0.06055 0.07556 -0.03976 -0.03908 0.02306 38 7D+2 0.01913 -0.14181 0.04905 -0.09836 -0.16137 39 7D-2 0.03109 0.00042 -0.01262 0.04016 -0.01345 40 8D 0 0.01037 0.09508 -0.16239 0.31673 -0.23290 41 8D+1 0.13862 0.19664 0.11734 -0.05938 0.10890 42 8D-1 -0.10515 -0.12868 0.06472 0.07688 -0.03817 43 8D+2 -0.02805 0.19866 -0.07596 0.15680 0.27254 44 8D-2 -0.04171 0.01352 0.00015 -0.05346 0.02508 45 3 Cu 1S 0.05600 0.11092 -0.05818 -0.02910 0.00720 46 2S 0.08733 0.12706 -0.10102 -0.05718 0.03541 47 3S -0.80451 -2.84735 0.48690 0.63004 -0.27142 48 4PX -0.00469 -0.00476 -0.00085 0.00699 -0.01358 49 4PY 0.01100 -0.00358 0.00000 -0.00853 0.00171 50 4PZ 0.01064 0.02288 -0.00152 -0.00433 0.00513 51 5PX 0.26889 0.69079 0.11895 -0.22349 0.22290 52 5PY -0.03750 -0.09491 -0.22140 -0.19678 0.08013 53 5PZ -0.25126 -0.81883 0.15528 0.09259 0.00133 54 6PX 0.19554 0.23462 -0.05117 0.00107 -0.12323 55 6PY -0.09682 0.11713 0.25887 -0.19846 -0.13521 56 6PZ 0.00780 -0.49961 0.01122 0.10982 -0.11072 57 7D 0 -0.03619 -0.15739 0.04134 -0.00532 0.19782 58 7D+1 -0.05868 -0.03216 0.00601 -0.06511 -0.10409 59 7D-1 -0.05014 -0.04650 -0.03147 -0.03244 0.00780 60 7D+2 0.04392 -0.06272 -0.13574 -0.20567 -0.04067 61 7D-2 -0.04614 -0.07358 -0.04123 0.03604 0.01908 62 8D 0 0.06125 0.24883 -0.05550 -0.00315 -0.32400 63 8D+1 0.10234 0.10913 -0.00270 0.10637 0.18008 64 8D-1 0.07901 0.06650 0.03279 0.03601 -0.01077 65 8D+2 -0.06460 0.09355 0.20412 0.34601 0.05690 66 8D-2 0.08528 0.13251 0.07504 -0.06524 -0.03296 67 4 Cu 1S -0.05118 -0.07323 0.00284 0.08493 -0.01538 68 2S -0.02861 -0.04824 0.04497 0.14007 -0.02237 69 3S 3.13682 3.87311 1.02030 -2.25610 0.67243 70 4PX -0.01017 -0.02468 -0.01528 0.00016 0.00476 71 4PY 0.00882 -0.00707 0.00091 0.00394 -0.00251 72 4PZ -0.02059 0.00881 -0.00019 -0.00296 -0.01138 73 5PX 0.72648 0.77304 0.36994 -0.35614 0.19460 74 5PY -0.06634 0.16539 -0.08931 -0.29738 0.03824 75 5PZ 0.13423 -0.17363 0.19822 0.01118 0.08650 76 6PX 0.56140 0.22205 0.04980 -0.20291 0.06160 77 6PY 0.15707 -0.15261 0.00312 -0.11455 0.09177 78 6PZ -0.15128 0.16294 0.10198 -0.26732 0.20706 79 7D 0 0.03681 -0.03855 -0.08798 0.01280 -0.15485 80 7D+1 0.02913 0.17189 0.04616 0.04773 0.08490 81 7D-1 0.10567 -0.02618 -0.06811 0.01587 -0.03223 82 7D+2 0.07087 0.07748 0.04891 0.01399 0.13389 83 7D-2 0.01432 -0.00101 0.14441 0.01332 -0.07584 84 8D 0 -0.09211 0.06627 0.13961 -0.00946 0.24839 85 8D+1 -0.06181 -0.32198 -0.05273 -0.05226 -0.14396 86 8D-1 -0.14562 0.04589 0.10629 -0.02697 0.04931 87 8D+2 -0.10773 -0.13051 -0.08342 -0.02485 -0.20210 88 8D-2 -0.02102 0.00826 -0.21530 -0.04768 0.12027 89 5 Cu 1S -0.05217 -0.07319 -0.00589 0.08484 0.01463 90 2S -0.03045 -0.04621 -0.04731 0.13950 0.02288 91 3S 3.15319 3.92744 -0.85942 -2.26819 -0.61430 92 4PX 0.01450 -0.01780 0.00528 0.00274 -0.01271 93 4PY 0.00967 -0.00662 -0.00171 0.00398 0.00211 94 4PZ 0.01707 0.01995 -0.01314 0.00069 -0.00007 95 5PX 0.17806 0.46774 0.04744 -0.14784 0.00683 96 5PY -0.08224 0.14525 0.11813 -0.28457 -0.03561 97 5PZ -0.71560 -0.66618 0.38621 0.33877 0.20643 98 6PX 0.37398 -0.05510 0.07048 0.15963 0.18071 99 6PY 0.11701 -0.17341 -0.00427 -0.08686 -0.08435 100 6PZ -0.46553 -0.27165 0.07500 0.30201 0.13891 101 7D 0 0.06402 0.18094 -0.08863 0.04062 -0.18053 102 7D+1 0.02336 0.05669 0.04901 0.03481 0.09686 103 7D-1 -0.05036 0.02222 0.10247 -0.01265 -0.09148 104 7D+2 0.06355 -0.05262 0.05267 0.00102 0.06822 105 7D-2 -0.08903 0.02770 -0.11506 -0.00748 0.01038 106 8D 0 -0.09842 -0.32369 0.12933 -0.05649 0.28479 107 8D+1 -0.07016 -0.11636 -0.09465 -0.03197 -0.14563 108 8D-1 0.06681 -0.04673 -0.15231 0.04647 0.14473 109 8D+2 -0.11427 0.10168 -0.07197 -0.00492 -0.11945 110 8D-2 0.11869 -0.04522 0.17551 0.00373 -0.01823 111 6 Cu 1S 0.05584 0.00620 0.00050 -0.12520 -0.00073 112 2S 0.08296 0.01644 0.00066 -0.18810 -0.00093 113 3S -1.72187 1.23006 0.00850 2.67119 0.03250 114 4PX -0.00201 -0.00709 0.00466 -0.00436 -0.00787 115 4PY -0.01030 0.00001 0.00013 0.01476 -0.00018 116 4PZ 0.00136 0.00451 0.00755 0.00249 -0.01191 117 5PX 0.35612 0.37416 -0.07162 -0.24982 0.11624 118 5PY 0.42875 -0.01382 -0.00147 -0.61934 -0.00170 119 5PZ -0.23984 -0.23988 -0.13309 0.17959 0.17092 120 6PX 0.25133 -0.07818 0.23685 -0.14536 -0.06405 121 6PY 0.17489 0.00873 0.01431 -0.36439 -0.00198 122 6PZ -0.16559 0.04031 0.36864 0.10832 -0.09564 123 7D 0 -0.00164 0.07903 -0.11511 0.02934 0.00817 124 7D+1 0.00871 0.06402 0.05491 -0.04216 -0.00641 125 7D-1 -0.08147 -0.08149 0.13083 0.06324 0.05819 126 7D+2 -0.03193 0.06309 0.05938 0.09686 -0.00800 127 7D-2 0.12813 0.13082 0.09255 -0.09103 0.03828 128 8D 0 0.01092 -0.13750 0.17631 -0.05827 -0.01076 129 8D+1 -0.00082 -0.12391 -0.08546 0.04298 0.00850 130 8D-1 0.13918 0.15678 -0.18354 -0.10366 -0.08765 131 8D+2 0.05424 -0.09781 -0.09234 -0.15294 0.01116 132 8D-2 -0.21674 -0.25293 -0.13229 0.14780 -0.05848 133 7 Cu 1S 0.00898 0.15649 0.00337 -0.05660 0.00141 134 2S 0.01550 0.32438 0.00707 -0.13008 0.00274 135 3S 0.10770 -1.80220 -0.03950 1.13993 -0.00915 136 4PX 0.00106 0.00226 0.00193 -0.00019 0.00263 137 4PY -0.02247 -0.00012 0.00012 -0.00063 0.00017 138 4PZ 0.00009 -0.00157 0.00294 0.00015 0.00408 139 5PX 0.23543 -0.18899 -0.03308 0.06484 0.05155 140 5PY -0.19429 -0.13820 -0.00416 -0.02452 -0.00152 141 5PZ -0.14718 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0.03786 0.01546 -0.01300 181 4PY -0.09805 0.05095 0.00378 -0.11514 0.00166 182 4PZ -0.06805 0.04843 0.06202 -0.00594 -0.01701 183 5PX -0.70209 0.19846 -0.42335 -0.08072 0.32005 184 5PY -0.28345 0.34946 -0.01696 0.45800 0.02206 185 5PZ 0.45174 -0.12901 -0.66099 0.03267 0.49576 186 10 O 1S -0.00194 -0.00780 -0.00019 -0.00981 -0.00011 187 2S -0.00798 0.00575 0.00058 0.06388 -0.00071 188 3S 0.04939 0.11052 0.00241 -0.16737 -0.00006 189 4PX -0.42756 0.20426 -0.22339 -0.04216 0.16341 190 4PY -0.39831 0.07283 -0.01049 0.15311 0.01078 191 4PZ 0.28041 -0.12979 -0.35242 0.01979 0.25360 192 5PX 0.81082 -0.41942 0.44371 0.05174 -0.34570 193 5PY 0.65631 -0.00614 0.02371 -0.22603 -0.01685 194 5PZ -0.52928 0.26122 0.70067 -0.02125 -0.53241 156 157 158 159 160 V V V V V EIGENVALUES -- 0.82770 0.83259 0.83532 0.86018 0.88713 1 1 Cu 1S 0.00002 0.00163 -0.11241 -0.00574 -0.00729 2 2S 0.00024 0.00191 -0.15461 0.02870 0.07277 3 3S 0.00599 -0.06975 4.50578 0.32680 2.54720 4 4PX 0.01701 -0.00796 0.01006 -0.00263 0.00788 5 4PY 0.00081 -0.00002 -0.03194 0.00617 -0.00879 6 4PZ 0.02620 -0.01192 -0.00572 0.00153 -0.00452 7 5PX -0.47683 0.38242 0.32291 -0.71371 -0.22841 8 5PY -0.02191 0.02321 -0.50123 0.19910 0.82283 9 5PZ -0.73410 0.57846 -0.18466 0.45708 0.11530 10 6PX -0.00093 0.09383 0.82352 0.24031 0.06084 11 6PY -0.00121 -0.00150 0.52061 0.03377 0.14533 12 6PZ -0.00251 0.17307 -0.55109 -0.15427 -0.04559 13 7D 0 0.05074 -0.02988 -0.01848 0.03659 0.01643 14 7D+1 -0.02731 0.01099 -0.10049 -0.08603 0.05742 15 7D-1 0.02738 0.13938 -0.04254 0.06973 -0.02245 16 7D+2 -0.03139 0.00694 0.05427 0.14807 -0.01999 17 7D-2 0.01591 0.09176 0.06635 -0.09806 0.03935 18 8D 0 -0.09459 0.04611 -0.04953 -0.06894 -0.03984 19 8D+1 0.05196 -0.01568 0.14309 0.11782 -0.12054 20 8D-1 -0.07105 -0.22395 0.11871 -0.12187 0.03581 21 8D+2 0.05975 -0.00801 -0.20218 -0.23876 0.03332 22 8D-2 -0.04281 -0.14537 -0.19722 0.17074 -0.06518 23 2 Cu 1S -0.00573 0.01621 0.01199 -0.03847 0.03960 24 2S 0.01778 0.00489 -0.01493 -0.08185 0.06998 25 3S 0.05509 -0.01804 -1.27447 0.42163 -1.14766 26 4PX 0.00532 -0.00225 -0.01068 0.00280 -0.00539 27 4PY -0.00845 -0.00864 -0.01333 0.00962 -0.00038 28 4PZ 0.00413 -0.00458 0.00307 0.00074 -0.01768 29 5PX -0.13278 0.08449 0.22953 -0.07358 0.32110 30 5PY -0.03892 0.08826 0.38703 -0.24609 -0.01014 31 5PZ -0.10316 0.14869 -0.04443 0.06163 0.17439 32 6PX 0.11111 -0.11438 0.15327 -0.01975 0.31387 33 6PY -0.02789 -0.12801 0.43282 0.35282 0.29408 34 6PZ -0.08295 0.00438 0.20457 -0.01021 -0.19983 35 7D 0 0.04505 -0.00266 -0.12807 -0.03554 -0.11799 36 7D+1 -0.10321 0.06433 -0.09035 -0.00138 0.15063 37 7D-1 0.06138 0.03339 -0.05423 -0.02429 -0.06987 38 7D+2 0.17509 -0.17110 -0.02347 -0.04618 -0.00863 39 7D-2 0.02330 0.10341 0.03644 -0.10831 0.01974 40 8D 0 -0.07924 0.00845 0.23043 0.06406 0.23954 41 8D+1 0.16081 -0.10310 0.15771 -0.00446 -0.26893 42 8D-1 -0.09966 -0.05183 0.09393 0.05066 0.13323 43 8D+2 -0.30238 0.30102 0.05486 0.08141 -0.00026 44 8D-2 -0.02766 -0.16164 -0.06442 0.18906 -0.03586 45 3 Cu 1S 0.00583 -0.01547 0.01251 -0.03826 0.03944 46 2S -0.01767 -0.00237 -0.01307 -0.08174 0.06884 47 3S -0.05328 0.03314 -1.29873 0.40643 -1.14702 48 4PX 0.00131 -0.00324 -0.00709 0.00009 0.01402 49 4PY 0.00872 0.00865 -0.01280 0.00963 0.00089 50 4PZ 0.00613 -0.00438 0.00921 -0.00319 0.01215 51 5PX -0.03915 0.10246 0.13009 -0.07645 -0.03033 52 5PY 0.03346 -0.08821 0.37920 -0.24666 -0.02654 53 5PZ -0.16443 0.14258 -0.21097 0.04947 -0.36626 54 6PX -0.12159 0.05279 -0.14022 -0.01024 0.30160 55 6PY 0.02887 0.10813 0.41905 0.35479 0.28865 56 6PZ 0.06656 -0.10463 -0.25286 0.00192 -0.21602 57 7D 0 -0.05274 0.07555 -0.03608 -0.03276 0.11636 58 7D+1 0.10227 -0.10310 -0.14137 -0.00970 0.02641 59 7D-1 0.03602 0.11586 -0.01821 0.10509 0.01890 60 7D+2 -0.17589 0.12276 -0.07187 -0.05456 -0.15038 61 7D-2 0.04097 -0.01111 0.05363 -0.02462 0.07129 62 8D 0 0.10085 -0.14023 0.07096 0.05294 -0.22622 63 8D+1 -0.16435 0.17206 0.24582 0.01393 -0.02241 64 8D-1 -0.04718 -0.18355 0.03466 -0.18692 -0.03588 65 8D+2 0.29747 -0.21604 0.13812 0.10012 0.28098 66 8D-2 -0.06973 0.01751 -0.09255 0.03552 -0.13411 67 4 Cu 1S 0.07331 -0.06281 -0.00366 0.01842 0.00515 68 2S 0.08259 -0.05753 -0.02371 0.01239 0.01260 69 3S -2.44070 2.51929 0.29322 -1.06391 0.05746 70 4PX 0.00748 -0.00512 -0.00172 0.00626 -0.00790 71 4PY 0.00037 0.00591 -0.00888 0.01138 -0.01011 72 4PZ 0.01161 -0.01686 -0.00972 0.00029 0.00564 73 5PX -0.50412 0.61852 0.19996 -0.23702 -0.21147 74 5PY 0.35729 0.19858 0.12493 -0.18589 0.30066 75 5PZ -0.42805 0.37651 -0.01819 -0.05007 0.12738 76 6PX -0.39520 0.22104 -0.33062 -0.17460 0.09462 77 6PY -0.44430 -0.71116 0.07391 -0.59045 -0.31573 78 6PZ -0.21814 0.41588 0.45184 0.04961 -0.32865 79 7D 0 -0.07898 -0.02068 -0.00394 -0.04810 0.02337 80 7D+1 0.10540 -0.05099 -0.00549 0.00037 0.06746 81 7D-1 0.13838 0.17872 0.03003 0.11731 0.05071 82 7D+2 -0.11563 0.12186 0.02920 -0.01858 -0.12641 83 7D-2 0.04578 0.05540 -0.01829 -0.05169 -0.03117 84 8D 0 0.12795 0.01840 0.00744 0.08550 -0.02071 85 8D+1 -0.16262 0.08345 -0.00074 0.00568 -0.11804 86 8D-1 -0.19379 -0.25963 -0.04677 -0.20157 -0.08961 87 8D+2 0.18226 -0.18830 -0.03171 0.03702 0.20588 88 8D-2 -0.06401 -0.07780 0.03282 0.09616 0.08045 89 5 Cu 1S -0.07397 0.06259 -0.00122 0.01893 0.00418 90 2S -0.08323 0.05809 -0.02089 0.01264 0.01137 91 3S 2.46622 -2.50403 0.18907 -1.08801 0.09774 92 4PX 0.00757 -0.01345 0.00776 0.00175 -0.00771 93 4PY 0.00049 -0.00648 -0.00856 0.01104 -0.01034 94 4PZ 0.01166 -0.01127 0.00547 -0.00645 0.00552 95 5PX -0.17538 0.09721 0.09515 -0.04531 -0.21365 96 5PY -0.38347 -0.16270 0.11336 -0.17837 0.30323 97 5PZ -0.62210 0.72749 -0.15176 0.25295 0.11638 98 6PX -0.05361 0.28790 -0.52995 -0.09632 0.34456 99 6PY 0.42296 0.73955 0.07786 -0.56923 -0.31007 100 6PZ -0.47339 0.33031 0.12837 0.17159 0.05369 101 7D 0 -0.01175 -0.07146 0.01309 -0.00190 -0.05312 102 7D+1 -0.07110 0.08388 -0.01183 -0.01702 0.10954 103 7D-1 0.10330 0.11577 0.00843 -0.00147 0.00132 104 7D+2 0.15240 -0.08972 0.01617 -0.03741 -0.07843 105 7D-2 0.11435 0.14287 -0.03033 -0.12947 -0.05847 106 8D 0 0.01573 0.10251 -0.01654 0.01049 0.07915 107 8D+1 0.10597 -0.12478 0.00842 0.03370 -0.17301 108 8D-1 -0.14659 -0.16483 -0.01562 -0.00306 -0.02626 109 8D+2 -0.24363 0.14829 -0.01309 0.06693 0.14319 110 8D-2 -0.16217 -0.20897 0.04970 0.22619 0.11474 111 6 Cu 1S 0.00067 -0.00018 0.00244 0.00441 -0.01800 112 2S 0.00082 -0.00020 0.00172 0.03508 -0.05646 113 3S -0.01621 0.02008 -0.60272 0.30007 0.95706 114 4PX -0.00250 -0.01061 -0.00290 0.01320 0.00296 115 4PY -0.00020 -0.00038 -0.00790 -0.00437 0.00315 116 4PZ -0.00366 -0.01639 0.00166 -0.00854 -0.00193 117 5PX -0.16811 0.25879 0.08813 0.20371 0.43125 118 5PY -0.00232 0.01065 0.21409 -0.42574 -0.38389 119 5PZ -0.25981 0.40466 -0.05424 -0.11586 -0.27249 120 6PX -0.08701 -0.04429 0.13040 -0.42990 -0.71724 121 6PY -0.00152 0.00244 -0.44338 0.08819 0.25830 122 6PZ -0.13497 -0.06643 -0.07317 0.27548 0.45524 123 7D 0 0.02155 -0.08702 0.04744 -0.07543 0.07319 124 7D+1 -0.01669 0.03974 -0.02278 0.03107 0.21714 125 7D-1 0.11322 0.11044 0.03023 0.01616 0.02668 126 7D+2 -0.01941 0.04166 0.10935 -0.15437 -0.06931 127 7D-2 0.07363 0.07673 -0.03306 -0.03650 -0.02983 128 8D 0 -0.04775 0.16541 -0.09035 0.13812 -0.14177 129 8D+1 0.03197 -0.07626 0.03532 0.00797 -0.35959 130 8D-1 -0.15223 -0.19939 -0.04626 -0.03025 -0.03782 131 8D+2 0.03696 -0.07963 -0.20006 0.22441 0.08051 132 8D-2 -0.09860 -0.13864 0.04637 0.06727 0.03654 133 7 Cu 1S 0.00015 -0.00005 -0.02134 0.08121 0.04429 134 2S 0.00029 0.00070 -0.06116 0.15060 0.06074 135 3S -0.00355 0.02703 -0.88363 -1.27832 -1.16888 136 4PX 0.00380 0.00945 0.01070 0.00817 0.00322 137 4PY 0.00015 0.00054 -0.00685 -0.01240 0.01279 138 4PZ 0.00588 0.01519 -0.00638 -0.00472 -0.00255 139 5PX -0.12032 0.00129 -0.19696 -0.35011 -0.30637 140 5PY -0.00603 -0.00091 0.14705 0.00030 -0.16751 141 5PZ -0.18510 -0.01477 0.12386 0.22786 0.20445 142 6PX 0.11128 0.17014 -0.14642 -0.04824 -0.23115 143 6PY 0.00591 0.01525 -0.35293 -0.12723 -0.04024 144 6PZ 0.17364 0.25686 0.11180 0.03847 0.15082 145 7D 0 0.00727 -0.15767 -0.05601 0.09152 -0.10013 146 7D+1 -0.01504 0.08003 -0.12694 -0.09322 -0.07463 147 7D-1 0.22328 0.08215 0.03504 0.07655 -0.03034 148 7D+2 -0.01932 0.08436 0.02654 0.25122 -0.10757 149 7D-2 0.14421 0.06262 -0.05606 -0.09792 0.02650 150 8D 0 -0.02562 0.25486 0.10327 -0.16260 0.19147 151 8D+1 0.03290 -0.13089 0.21907 0.15826 0.16166 152 8D-1 -0.38753 -0.11021 -0.06116 -0.12043 0.06148 153 8D+2 0.04110 -0.13802 -0.03352 -0.43736 0.18929 154 8D-2 -0.24983 -0.08684 0.10022 0.15091 -0.05638 155 8 Cu 1S 0.00035 0.00136 -0.02248 -0.12095 0.07033 156 2S 0.00021 0.00236 -0.03763 -0.21927 0.16568 157 3S -0.01302 -0.01994 -0.00329 1.84666 -0.28781 158 4PX -0.00583 -0.00419 0.00566 -0.01286 -0.00970 159 4PY -0.00045 -0.00036 0.00301 -0.00548 -0.00085 160 4PZ -0.00929 -0.00644 -0.00383 0.00839 0.00629 161 5PX -0.00832 0.11955 0.01257 0.32753 0.10510 162 5PY 0.00383 0.01038 -0.00616 -0.28500 0.08877 163 5PZ -0.00658 0.19197 -0.00318 -0.20112 -0.07277 164 6PX -0.07345 -0.16361 0.26766 0.20229 -0.24144 165 6PY -0.00222 -0.00656 0.17886 -0.34465 -0.19525 166 6PZ -0.11202 -0.23684 -0.18131 -0.12443 0.16579 167 7D 0 0.06800 -0.00952 -0.01863 -0.09359 0.07822 168 7D+1 -0.04236 -0.00236 -0.06653 0.07844 0.24587 169 7D-1 0.14122 0.13977 -0.01738 -0.05546 0.09856 170 7D+2 -0.04868 -0.00459 0.02586 -0.23859 -0.08234 171 7D-2 0.08804 0.08920 0.02672 0.06803 -0.14439 172 8D 0 -0.11300 0.02323 0.03092 0.15650 -0.14753 173 8D+1 0.06955 0.00135 0.09857 -0.13450 -0.43390 174 8D-1 -0.21868 -0.24733 0.03418 0.11022 -0.18517 175 8D+2 0.07973 0.00429 -0.03173 0.40368 0.12837 176 8D-2 -0.13598 -0.15774 -0.05303 -0.14012 0.27120 177 9 C 1S -0.00010 0.00077 -0.04834 0.00933 -0.00120 178 2S 0.00101 -0.02032 1.49865 -0.22126 0.06223 179 3S -0.00209 0.03434 -2.71195 0.52268 0.07075 180 4PX -0.02639 -0.00767 0.11978 0.04298 0.00826 181 4PY -0.00155 0.00469 -0.33406 -0.03719 -0.08714 182 4PZ -0.04084 -0.00746 -0.06663 -0.02689 -0.00296 183 5PX 0.23147 -0.23171 0.10081 0.23254 -0.07298 184 5PY 0.01194 -0.01362 -0.10502 0.32414 0.19264 185 5PZ 0.35854 -0.34896 -0.06488 -0.16102 0.04529 186 10 O 1S 0.00002 -0.00016 0.00814 -0.00221 -0.00064 187 2S -0.00017 -0.00043 0.05399 0.02007 0.02327 188 3S 0.00015 -0.00069 0.06576 -0.04937 -0.01638 189 4PX 0.07451 -0.08562 0.17643 0.10304 0.00101 190 4PY 0.00328 -0.00089 -0.25476 0.07509 -0.02839 191 4PZ 0.11523 -0.12382 -0.10405 -0.06877 0.00188 192 5PX -0.16972 0.19950 -0.14361 -0.24743 0.03927 193 5PY -0.00800 0.01265 -0.06513 -0.19426 -0.04206 194 5PZ -0.26279 0.29718 0.09480 0.16604 -0.02740 161 162 163 164 165 V V V V V EIGENVALUES -- 0.89603 0.89637 0.93332 0.94662 0.96565 1 1 Cu 1S -0.00278 -0.04587 -0.00054 0.02051 -0.02107 2 2S -0.00759 -0.15271 -0.00396 0.14894 -0.01106 3 3S 0.05470 0.20189 -0.05834 2.41972 1.41977 4 4PX -0.00527 -0.01948 -0.00166 0.00216 0.01095 5 4PY 0.00008 0.00898 0.00071 -0.02953 0.00060 6 4PZ -0.00582 0.01306 -0.00257 -0.00063 -0.00726 7 5PX 0.08403 1.04507 0.18441 -0.59447 -0.82716 8 5PY -0.03302 -0.81349 -0.04473 2.08162 0.55025 9 5PZ 0.00415 -0.65692 0.26252 0.32670 0.51749 10 6PX 0.07021 0.08025 0.18251 0.45000 -0.07264 11 6PY 0.00816 0.03276 0.00278 0.32118 0.08931 12 6PZ 0.09397 -0.06139 0.30585 -0.28891 0.04271 13 7D 0 0.12177 0.03187 0.04557 -0.16045 0.00160 14 7D+1 -0.04925 0.13727 -0.01672 -0.04197 0.01295 15 7D-1 -0.05779 -0.03372 -0.07750 -0.04394 0.08224 16 7D+2 -0.06818 -0.05228 -0.01224 -0.24485 0.00211 17 7D-2 -0.03650 0.06346 -0.05395 0.03499 -0.12518 18 8D 0 -0.22369 -0.08367 -0.08515 0.34489 -0.00152 19 8D+1 0.08956 -0.25919 0.02948 0.07902 -0.04556 20 8D-1 0.09406 0.06169 0.17017 0.09038 -0.15518 21 8D+2 0.12275 0.05911 0.01877 0.53548 0.01760 22 8D-2 0.05907 -0.11856 0.11711 -0.06923 0.23588 23 2 Cu 1S 0.00001 0.05207 -0.04079 0.03034 0.04488 24 2S -0.01918 0.08976 -0.16091 0.08952 0.12196 25 3S -0.21373 -1.23619 -0.60217 -0.02818 0.30477 26 4PX -0.00336 -0.00775 -0.01886 0.00297 0.00734 27 4PY 0.01047 -0.00837 -0.00112 -0.00573 -0.00044 28 4PZ -0.00341 -0.01264 -0.00214 0.00477 0.00248 29 5PX 0.10479 0.27495 0.46407 -0.02387 -0.15333 30 5PY -0.00991 0.13175 -0.04098 0.38106 -0.02763 31 5PZ 0.06710 0.02929 0.16225 0.10200 0.02698 32 6PX -0.00024 0.22143 -0.06424 -0.20576 0.14620 33 6PY -0.04822 -0.09727 0.01082 0.34786 0.09367 34 6PZ 0.02229 -0.00955 0.23553 -0.09918 0.08569 35 7D 0 0.04032 -0.07856 0.14267 0.02715 0.09899 36 7D+1 0.00468 0.09439 -0.06413 0.00021 0.06473 37 7D-1 -0.30236 0.06753 0.06242 0.02194 0.03136 38 7D+2 -0.02027 0.03195 -0.04406 -0.00773 0.10770 39 7D-2 -0.06505 -0.01945 -0.00150 0.05107 -0.02556 40 8D 0 -0.07184 0.16181 -0.26826 -0.05373 -0.18651 41 8D+1 -0.00725 -0.16297 0.09440 -0.01336 -0.14453 42 8D-1 0.55448 -0.13039 -0.11561 -0.04518 -0.05899 43 8D+2 0.03439 -0.06156 0.09862 0.01202 -0.20873 44 8D-2 0.08458 0.05127 0.00574 -0.11163 0.04437 45 3 Cu 1S 0.00719 0.05125 0.03950 0.03297 0.04388 46 2S 0.03158 0.08632 0.15772 0.09805 0.11893 47 3S 0.03582 -1.23542 0.61309 -0.01324 0.29955 48 4PX 0.00005 0.00880 0.00586 -0.00267 0.00066 49 4PY -0.01142 -0.00626 0.00078 -0.00597 -0.00074 50 4PZ -0.00211 0.01281 -0.01806 -0.00517 -0.00736 51 5PX 0.02533 0.07615 -0.04216 -0.11561 -0.08678 52 5PY 0.03013 0.11996 0.03895 0.37830 -0.02537 53 5PZ 0.07973 -0.27704 0.49314 -0.01710 0.12433 54 6PX 0.03987 0.09848 0.24061 0.01055 -0.02282 55 6PY 0.04640 -0.11157 -0.01877 0.35690 0.08482 56 6PZ -0.02323 -0.18926 0.02221 0.21110 -0.17206 57 7D 0 0.05226 0.09742 0.10919 -0.00174 0.09273 58 7D+1 -0.01819 0.00793 -0.06876 0.01825 0.06918 59 7D-1 -0.17985 0.01638 0.03008 -0.05339 0.02546 60 7D+2 -0.00531 -0.07042 -0.10669 0.01252 0.11211 61 7D-2 -0.25745 -0.04388 0.04729 0.00427 -0.03133 62 8D 0 -0.09204 -0.17821 -0.19981 -0.00745 -0.19361 63 8D+1 0.03336 0.00457 0.15243 -0.04262 -0.14387 64 8D-1 0.29742 -0.03683 -0.05379 0.11527 -0.04614 65 8D+2 0.01207 0.13622 0.18200 -0.02370 -0.20600 66 8D-2 0.48758 0.09225 -0.08841 -0.01103 0.05732 67 4 Cu 1S -0.02442 -0.01036 -0.11577 0.01469 -0.00328 68 2S -0.02449 0.01517 -0.12820 -0.01740 -0.04765 69 3S 0.74515 1.30210 2.88481 -1.80272 -0.92201 70 4PX -0.00314 -0.01555 -0.00293 0.02268 -0.00513 71 4PY -0.00818 0.01118 -0.00212 -0.01305 -0.01043 72 4PZ -0.00431 -0.00736 -0.02446 0.00891 0.00621 73 5PX 0.15637 0.24468 0.22464 -0.54905 -0.28700 74 5PY 0.20614 -0.48109 0.03703 0.42889 0.17241 75 5PZ 0.15108 0.19748 1.11668 -0.16701 -0.05129 76 6PX 0.11111 0.09052 0.84091 -0.01612 -0.41695 77 6PY -0.15267 0.13821 -0.05331 -0.56352 -0.15013 78 6PZ 0.06364 0.00441 -0.11754 -0.48358 0.23710 79 7D 0 0.00486 0.03682 0.00078 -0.01297 -0.18004 80 7D+1 -0.01247 0.00575 0.01585 0.05335 -0.08503 81 7D-1 0.02256 -0.02480 -0.01814 0.04386 0.02851 82 7D+2 -0.00361 -0.08342 -0.13747 0.00640 -0.03104 83 7D-2 0.02823 0.05636 0.02832 -0.16901 -0.07017 84 8D 0 -0.01207 -0.07080 0.02125 0.04560 0.36148 85 8D+1 0.02530 -0.01559 -0.00107 -0.09454 0.15446 86 8D-1 -0.02350 0.02754 0.01911 -0.08970 -0.05919 87 8D+2 0.00509 0.13011 0.23846 -0.00725 0.04921 88 8D-2 -0.04421 -0.13825 -0.04041 0.36336 0.13904 89 5 Cu 1S 0.02308 -0.01355 0.11505 0.02060 -0.00421 90 2S 0.02609 0.01248 0.12800 -0.01227 -0.04912 91 3S -0.58723 1.40147 -2.81793 -1.95739 -0.90212 92 4PX -0.00309 0.00063 -0.02150 0.00019 -0.00721 93 4PY 0.00895 0.01097 0.00137 -0.01398 -0.01043 94 4PZ -0.00285 0.01713 -0.01153 -0.02437 0.00268 95 5PX 0.06358 -0.07341 0.92587 -0.03326 -0.07957 96 5PY -0.23993 -0.46604 -0.00108 0.45073 0.18142 97 5PZ 0.18429 -0.31135 0.64043 0.58689 0.27124 98 6PX 0.01992 0.02378 -0.48221 0.42269 -0.37770 99 6PY 0.16325 0.10514 0.09679 -0.52527 -0.14884 100 6PZ 0.11110 -0.10835 0.71046 0.27698 0.28537 101 7D 0 -0.00089 -0.06215 0.08381 0.03562 -0.03683 102 7D+1 0.01236 0.05609 -0.06456 0.02243 -0.15918 103 7D-1 0.02992 -0.05114 0.02048 0.14065 0.03799 104 7D+2 -0.01377 -0.02350 0.08695 -0.02040 -0.11721 105 7D-2 0.01224 0.04534 -0.02149 -0.11008 -0.06794 106 8D 0 -0.00399 0.09286 -0.15727 -0.06237 0.05408 107 8D+1 -0.02281 -0.10144 0.08040 -0.02835 0.31341 108 8D-1 -0.03729 0.12841 -0.03137 -0.30142 -0.07603 109 8D+2 0.02606 0.02736 -0.15755 0.05445 0.23351 110 8D-2 -0.00882 -0.08371 0.01842 0.23266 0.13738 111 6 Cu 1S -0.00184 -0.02403 -0.00265 0.05437 -0.07997 112 2S -0.00093 0.00567 -0.00172 -0.00722 -0.16509 113 3S 0.10237 1.45329 0.08274 -2.05283 1.26030 114 4PX 0.00224 0.01260 -0.00435 0.00746 0.00040 115 4PY 0.00034 0.00486 0.00030 -0.00948 0.00497 116 4PZ 0.00157 -0.00834 -0.00631 -0.00481 -0.00031 117 5PX 0.13320 -0.25889 0.20185 0.32372 -0.26365 118 5PY -0.01149 -0.22407 -0.00215 0.24939 -0.04982 119 5PZ 0.22503 0.15339 0.33694 -0.20501 0.16969 120 6PX -0.02947 0.04299 0.22113 -0.10361 -0.17711 121 6PY -0.01258 -0.26788 0.00031 0.35484 -0.12704 122 6PZ -0.02384 -0.01584 0.34473 0.06778 0.11742 123 7D 0 -0.08704 0.06379 0.03094 0.12586 0.10819 124 7D+1 0.05618 0.04386 -0.02285 0.02815 0.05713 125 7D-1 -0.06901 0.01339 0.10271 0.06342 0.00185 126 7D+2 0.05918 0.05397 -0.03065 0.19753 0.13476 127 7D-2 -0.04252 -0.00317 0.06635 -0.06969 0.01412 128 8D 0 0.15731 -0.12458 -0.04841 -0.23279 -0.21756 129 8D+1 -0.10087 -0.09579 0.03657 0.00138 -0.14009 130 8D-1 0.09421 -0.01412 -0.20328 -0.13040 -0.01023 131 8D+2 -0.10602 -0.09754 0.05373 -0.41589 -0.24945 132 8D-2 0.05544 -0.00699 -0.13223 0.14745 -0.01813 133 7 Cu 1S 0.00386 0.05250 -0.00134 0.07516 0.13002 134 2S 0.00839 0.12227 -0.00136 0.10598 0.24383 135 3S -0.03682 -0.30088 0.00288 -0.32470 -1.36325 136 4PX 0.00037 0.00139 -0.00382 -0.00785 0.00352 137 4PY -0.00045 -0.01108 -0.00037 0.00601 -0.00040 138 4PZ 0.00029 -0.00065 -0.00640 0.00472 -0.00223 139 5PX -0.00958 0.12668 0.25912 -0.20432 -0.37642 140 5PY -0.01071 -0.13068 0.01441 -0.02982 0.08235 141 5PZ -0.02010 -0.07560 0.39036 0.14950 0.24070 142 6PX -0.00608 -0.19471 -0.15536 -0.15857 0.00806 143 6PY -0.00430 -0.06168 -0.00843 -0.03670 -0.14549 144 6PZ 0.02287 0.12436 -0.25200 0.09580 0.00093 145 7D 0 0.07456 0.11992 -0.06466 0.09285 -0.15888 146 7D+1 -0.03402 0.13559 0.04137 0.07243 -0.17749 147 7D-1 0.10115 -0.10472 -0.25238 0.03023 0.01362 148 7D+2 -0.04329 0.08512 0.04860 0.10519 -0.11562 149 7D-2 0.07756 0.16618 -0.15898 -0.04582 -0.04519 150 8D 0 -0.14078 -0.22278 0.12112 -0.17652 0.32522 151 8D+1 0.06478 -0.25423 -0.08008 -0.10131 0.37525 152 8D-1 -0.19011 0.19646 0.50747 -0.05073 -0.01954 153 8D+2 0.08194 -0.15628 -0.09230 -0.23133 0.22720 154 8D-2 -0.14577 -0.31147 0.32058 0.07876 0.07996 155 8 Cu 1S 0.00357 0.03943 0.00496 -0.15754 0.06760 156 2S 0.00715 0.07041 0.00936 -0.26785 0.16861 157 3S -0.08307 -1.27588 -0.09373 3.30175 -0.32084 158 4PX -0.00069 0.00123 -0.00293 -0.00688 0.00473 159 4PY -0.00100 -0.01552 -0.00046 0.01226 0.00821 160 4PZ -0.00087 -0.00017 -0.00495 0.00385 -0.00342 161 5PX 0.04904 -0.22140 0.19458 0.56626 -0.13172 162 5PY 0.01890 0.23017 0.02262 -0.46782 -0.17411 163 5PZ 0.09976 0.12546 0.33305 -0.33736 0.09123 164 6PX -0.04097 -0.12779 -0.16654 0.16954 0.04678 165 6PY 0.01161 0.27137 0.00598 -0.52358 0.08451 166 6PZ -0.03778 0.08053 -0.24453 -0.10390 -0.03208 167 7D 0 -0.15558 -0.20771 -0.14466 0.02656 -0.11013 168 7D+1 0.05931 -0.19623 0.05959 0.10977 -0.14924 169 7D-1 0.13138 -0.05300 0.19214 -0.06431 0.00385 170 7D+2 0.05977 -0.21171 0.07048 -0.05012 -0.06112 171 7D-2 0.09138 0.02472 0.12420 0.11485 -0.02536 172 8D 0 0.29536 0.39440 0.28037 -0.07478 0.21352 173 8D+1 -0.11136 0.38647 -0.11285 -0.27331 0.29755 174 8D-1 -0.25120 0.09550 -0.38696 0.14348 -0.00150 175 8D+2 -0.11454 0.38884 -0.13574 0.11324 0.11193 176 8D-2 -0.17404 -0.03885 -0.24924 -0.25584 0.04024 177 9 C 1S -0.00023 -0.00368 0.00031 -0.01398 -0.00570 178 2S 0.02044 0.32551 0.00224 -0.07714 -0.00618 179 3S -0.05840 -0.99912 -0.02279 0.90032 0.36054 180 4PX 0.00991 0.02387 0.00326 -0.10396 -0.01987 181 4PY -0.00793 -0.11162 -0.00632 0.25232 0.11348 182 4PZ 0.01181 -0.01278 -0.00055 0.05928 0.00919 183 5PX -0.04392 -0.23051 0.06190 -0.39918 0.15419 184 5PY -0.01546 -0.28804 -0.00188 0.21234 0.25321 185 5PZ -0.03545 0.16422 0.06968 0.25601 -0.10853 186 10 O 1S 0.00000 0.00018 0.00008 -0.00199 -0.00227 187 2S 0.00194 0.02534 0.00057 -0.03454 0.00522 188 3S 0.00020 0.01152 -0.00310 0.13215 0.03681 189 4PX -0.00853 -0.04492 0.03627 -0.10364 0.01860 190 4PY -0.00731 -0.10913 0.00033 0.06094 0.06225 191 4PZ -0.00766 0.03448 0.04926 0.06698 -0.01447 192 5PX 0.02583 0.18152 -0.07972 0.21531 -0.10486 193 5PY 0.00829 0.14175 -0.00587 0.05712 -0.09891 194 5PZ 0.01552 -0.12598 -0.10842 -0.14677 0.07161 166 167 168 169 170 V V V V V EIGENVALUES -- 0.98856 0.99236 1.01746 1.03499 1.05460 1 1 Cu 1S -0.00246 0.04895 -0.05347 0.00013 0.06120 2 2S -0.00513 0.09640 -0.04997 -0.00139 0.37849 3 3S 0.00020 -0.13532 1.98102 -0.03142 2.67530 4 4PX -0.00847 -0.00152 -0.01467 -0.00835 -0.00007 5 4PY 0.00008 -0.00824 -0.00879 -0.00005 -0.04150 6 4PZ -0.01305 0.00033 0.00954 -0.01355 0.00138 7 5PX 0.07481 -0.11345 0.28792 -0.06425 -0.34147 8 5PY -0.02848 0.57046 -0.11813 -0.01087 2.32536 9 5PZ 0.09829 0.05980 -0.18581 -0.08950 0.14470 10 6PX 0.00910 0.26824 0.49194 -0.22530 0.25123 11 6PY 0.00197 -0.03079 0.37420 -0.01696 0.15000 12 6PZ 0.04098 -0.17332 -0.33886 -0.32153 -0.16740 13 7D 0 -0.12962 -0.07956 0.13370 -0.12559 0.02829 14 7D+1 0.07395 -0.06401 0.26072 0.06123 0.02820 15 7D-1 -0.04809 0.00092 0.03582 -0.01544 -0.04311 16 7D+2 0.08321 -0.05900 0.00789 0.07252 0.02165 17 7D-2 -0.02445 -0.01746 -0.03475 -0.00507 0.06944 18 8D 0 0.25385 0.19109 -0.31684 0.27531 -0.05021 19 8D+1 -0.14549 0.12578 -0.56397 -0.13283 -0.09574 20 8D-1 0.09321 -0.02164 -0.04991 0.00924 0.06166 21 8D+2 -0.16692 0.17329 -0.06165 -0.15682 -0.00054 22 8D-2 0.04457 0.07015 0.02717 -0.00408 -0.09950 23 2 Cu 1S -0.00726 0.03496 -0.01104 -0.11373 0.02465 24 2S -0.00894 0.03802 -0.02901 -0.14410 0.01957 25 3S 0.16981 -1.16578 -0.23373 1.56492 -0.80765 26 4PX 0.00096 -0.02125 0.00335 0.00578 -0.00997 27 4PY -0.00301 0.00952 0.00576 0.00332 -0.00259 28 4PZ 0.00162 0.00149 -0.00420 0.01065 -0.00356 29 5PX -0.04858 0.51804 -0.02404 -0.50401 0.39609 30 5PY 0.07888 -0.14656 0.20666 0.01186 0.52453 31 5PZ -0.02678 -0.10806 0.04027 -0.18288 0.01218 32 6PX -0.02061 0.12715 -0.05620 -0.13480 -0.08031 33 6PY 0.03915 0.08873 0.33767 -0.00401 0.24913 34 6PZ -0.00493 -0.05004 0.02558 -0.42270 -0.11864 35 7D 0 0.04312 -0.13514 -0.01541 -0.08596 -0.06181 36 7D+1 -0.03056 -0.05815 0.05046 0.01346 0.00522 37 7D-1 -0.21381 0.08421 0.20795 -0.00328 0.01520 38 7D+2 0.04730 0.09959 -0.07641 0.05739 0.02583 39 7D-2 0.12481 -0.09123 -0.08935 -0.01959 0.17748 40 8D 0 -0.08841 0.28447 0.03650 0.16966 0.14895 41 8D+1 0.05990 0.11341 -0.09576 -0.04836 -0.00845 42 8D-1 0.43741 -0.17329 -0.44023 0.00853 -0.03209 43 8D+2 -0.09197 -0.21221 0.16114 -0.08801 -0.06959 44 8D-2 -0.24523 0.18154 0.16808 0.02917 -0.40971 45 3 Cu 1S 0.00329 0.03651 -0.00688 0.11418 0.02539 46 2S 0.00389 0.03947 -0.02351 0.14527 0.02051 47 3S -0.05482 -1.19488 -0.29503 -1.55288 -0.81855 48 4PX 0.00191 -0.01009 0.00525 0.00763 -0.00070 49 4PY 0.00212 0.01032 0.00579 -0.00298 -0.00216 50 4PZ -0.00041 0.01854 -0.00125 0.00975 0.01077 51 5PX -0.03151 0.31269 -0.05048 0.04003 0.13437 52 5PY -0.06680 -0.16481 0.20373 -0.04251 0.51178 53 5PZ -0.00970 -0.43295 -0.02384 -0.53176 -0.39485 54 6PX -0.00446 0.08891 -0.06730 -0.32790 0.06738 55 6PY -0.04799 0.08295 0.33590 -0.03417 0.25536 56 6PZ -0.00756 -0.10445 0.01316 -0.29693 0.10854 57 7D 0 -0.01335 0.06155 -0.02028 -0.06871 0.05119 58 7D+1 0.03590 -0.15472 0.06453 0.06721 -0.04353 59 7D-1 0.01946 0.05089 -0.00599 -0.02038 -0.16753 60 7D+2 -0.05540 -0.01769 -0.05930 0.03717 -0.02761 61 7D-2 -0.23612 -0.14586 -0.22617 0.01860 0.05514 62 8D 0 0.02602 -0.13847 0.04653 0.13170 -0.12467 63 8D+1 -0.07021 0.32154 -0.12537 -0.10815 0.11101 64 8D-1 -0.03149 -0.09903 0.03215 0.03077 0.38515 65 8D+2 0.10912 0.03860 0.12282 -0.09681 0.06106 66 8D-2 0.47906 0.29739 0.47082 -0.03231 -0.12956 67 4 Cu 1S 0.01405 -0.03630 0.02158 0.09369 -0.01765 68 2S 0.03381 -0.01522 0.02133 0.09951 -0.06327 69 3S -0.05768 1.40042 -0.33567 -1.89077 -0.29307 70 4PX -0.00009 -0.02268 0.00997 0.01796 0.00259 71 4PY -0.01253 -0.01276 -0.00989 0.00432 0.00592 72 4PZ -0.00030 -0.01359 0.00158 0.00896 -0.00474 73 5PX 0.00889 0.35655 -0.03134 -0.09721 -0.06181 74 5PY 0.15108 0.04853 -0.06933 -0.05587 0.22233 75 5PZ 0.01887 -0.00674 -0.02473 -0.91948 -0.13769 76 6PX 0.00009 0.13494 -0.04347 -0.77473 0.14690 77 6PY -0.00977 -0.31732 -0.20356 0.01360 -0.38884 78 6PZ -0.01791 -0.07663 0.03063 0.34432 -0.43922 79 7D 0 -0.01413 0.05422 -0.01348 -0.09172 -0.06093 80 7D+1 0.02703 -0.10213 0.07972 0.10686 -0.03684 81 7D-1 0.05867 0.05289 0.04526 -0.04457 -0.06035 82 7D+2 -0.03241 -0.05007 -0.00979 -0.07767 -0.09157 83 7D-2 -0.12121 -0.08553 -0.06163 0.04908 -0.00986 84 8D 0 0.02571 -0.10043 0.02875 0.14792 0.13624 85 8D+1 -0.04366 0.14374 -0.14166 -0.23158 0.05915 86 8D-1 -0.10017 -0.11711 -0.12188 0.10779 0.08837 87 8D+2 0.06260 0.10245 0.03534 0.20367 0.21307 88 8D-2 0.22037 0.16538 0.13753 -0.10977 0.11208 89 5 Cu 1S -0.01035 -0.03950 0.01897 -0.09362 -0.01909 90 2S -0.03205 -0.02083 0.01871 -0.09807 -0.06757 91 3S -0.07682 1.44327 -0.28733 1.90439 -0.28624 92 4PX -0.00087 0.00378 0.00280 0.00098 0.00506 93 4PY 0.01360 -0.01018 -0.01039 -0.00296 0.00600 94 4PZ -0.00355 0.02689 -0.00868 0.02062 -0.00080 95 5PX 0.00691 0.13481 -0.01224 -0.80117 0.09508 96 5PY -0.15311 0.02199 -0.06388 0.00816 0.23089 97 5PZ 0.05290 -0.33169 0.03002 -0.46908 0.10551 98 6PX -0.02760 0.14105 -0.01970 0.62672 0.47136 99 6PY 0.04129 -0.31007 -0.20435 -0.00742 -0.36805 100 6PZ -0.00201 -0.08966 0.02244 -0.56633 0.05995 101 7D 0 0.02198 -0.11887 0.04346 -0.03838 -0.07644 102 7D+1 -0.02121 -0.01508 0.04909 -0.04046 -0.03309 103 7D-1 -0.09039 0.04130 0.04252 0.02788 0.02324 104 7D+2 0.03249 0.05519 -0.03735 0.15361 -0.08724 105 7D-2 0.11231 -0.06984 -0.06834 -0.05062 0.04362 106 8D 0 -0.04425 0.19732 -0.06588 0.04443 0.16690 107 8D+1 0.03902 -0.00643 -0.09087 0.13263 0.05355 108 8D-1 0.16683 -0.07717 -0.08333 -0.05975 -0.11565 109 8D+2 -0.06198 -0.08120 0.07595 -0.31760 0.20652 110 8D-2 -0.20100 0.15039 0.17191 0.12323 -0.01921 111 6 Cu 1S 0.00116 -0.01343 0.03748 -0.00117 0.05422 112 2S 0.00251 -0.02732 0.04722 -0.00143 -0.04366 113 3S -0.01974 0.26289 -1.58185 0.03839 -2.85845 114 4PX 0.00832 0.01131 0.00960 -0.00911 -0.00337 115 4PY -0.00019 0.01261 -0.01855 -0.00013 -0.04623 116 4PZ 0.01406 -0.00685 -0.00598 -0.01374 0.00360 117 5PX -0.09495 0.25072 0.19094 -0.08670 0.58359 118 5PY 0.00458 -0.17511 0.20968 -0.00734 0.72905 119 5PZ -0.12207 -0.16903 -0.13351 -0.11758 -0.40159 120 6PX -0.01524 0.00736 -0.04665 -0.31169 0.14790 121 6PY -0.00591 0.11136 0.07819 -0.01920 0.30637 122 6PZ -0.02358 -0.01599 0.01774 -0.48033 -0.10781 123 7D 0 0.10421 -0.08203 -0.07018 -0.14668 -0.09838 124 7D+1 -0.04368 -0.18974 -0.14051 0.08250 -0.15402 125 7D-1 0.00057 0.06459 0.02403 -0.02612 -0.08319 126 7D+2 -0.06006 0.02321 0.01360 0.08738 -0.04001 127 7D-2 0.00387 -0.11228 -0.04733 -0.00840 0.11299 128 8D 0 -0.18928 0.16876 0.14371 0.30157 0.22377 129 8D+1 0.07776 0.38166 0.31940 -0.17208 0.38529 130 8D-1 -0.00667 -0.09304 -0.04764 0.07988 0.16186 131 8D+2 0.10877 -0.03836 -0.05604 -0.18087 0.05653 132 8D-2 -0.00818 0.16962 0.09520 0.03418 -0.21501 133 7 Cu 1S -0.00396 0.06888 0.00227 -0.00015 0.06522 134 2S -0.00707 0.12315 -0.06401 0.00061 0.09435 135 3S 0.06000 -1.05660 -0.65034 0.00922 -1.14906 136 4PX 0.00517 0.00734 -0.00386 0.00824 0.01178 137 4PY -0.00044 0.01349 0.00305 0.00030 0.02167 138 4PZ 0.00883 -0.00446 0.00270 0.01252 -0.00836 139 5PX -0.04962 -0.25023 -0.14851 -0.29607 -0.43899 140 5PY 0.01081 -0.26863 -0.13128 -0.01177 -0.28596 141 5PZ -0.10754 0.15842 0.09230 -0.46067 0.29473 142 6PX 0.00742 -0.14787 -0.10691 0.22697 -0.33313 143 6PY 0.01018 -0.19559 -0.24460 0.01549 -0.03595 144 6PZ -0.00573 0.10726 0.08414 0.34379 0.21888 145 7D 0 -0.18288 -0.01219 -0.05328 -0.21795 -0.07089 146 7D+1 0.10265 -0.07244 0.02806 0.11013 -0.19133 147 7D-1 -0.08307 -0.08225 0.04877 0.03949 -0.09193 148 7D+2 0.10864 0.06334 -0.10214 0.12402 0.03919 149 7D-2 -0.05528 0.11986 -0.08259 0.03526 0.12945 150 8D 0 0.36233 0.02480 0.11399 0.48031 0.15469 151 8D+1 -0.20529 0.15887 -0.02610 -0.24187 0.43962 152 8D-1 0.18356 0.17756 -0.09643 -0.11347 0.19481 153 8D+2 -0.21598 -0.13716 0.18933 -0.27107 -0.10595 154 8D-2 0.12333 -0.25833 0.16349 -0.09443 -0.27401 155 8 Cu 1S 0.00171 -0.04166 -0.10620 0.00260 -0.09270 156 2S 0.00129 -0.04285 -0.15851 0.00369 -0.11372 157 3S -0.01060 0.26288 1.73778 -0.04540 3.09415 158 4PX -0.00467 0.01537 -0.00011 0.00894 -0.01272 159 4PY -0.00015 -0.00153 0.01577 0.00010 0.02641 160 4PZ -0.00555 -0.01031 -0.00017 0.01382 0.00736 161 5PX 0.06773 0.03288 0.34924 -0.27381 0.64811 162 5PY 0.00374 -0.00022 -0.36242 -0.00605 -0.62163 163 5PZ 0.10655 -0.01830 -0.22338 -0.40089 -0.39924 164 6PX 0.00173 -0.15270 0.18544 0.19622 0.15711 165 6PY -0.00028 -0.01028 -0.26466 0.01615 -0.34550 166 6PZ -0.01418 0.10079 -0.10438 0.30923 -0.08980 167 7D 0 0.16051 0.02410 0.05874 -0.21430 0.02295 168 7D+1 -0.08028 -0.02719 0.05958 0.11310 0.06991 169 7D-1 -0.02363 0.13301 -0.04499 -0.09249 -0.12187 170 7D+2 -0.09417 0.06066 0.05315 0.12771 -0.03520 171 7D-2 -0.00730 -0.20544 0.07592 -0.05170 0.19092 172 8D 0 -0.32387 -0.05699 -0.12785 0.45489 -0.06086 173 8D+1 0.16385 0.01017 -0.16480 -0.23990 -0.19167 174 8D-1 0.05731 -0.25818 0.11103 0.21619 0.27717 175 8D+2 0.18826 -0.09584 -0.08213 -0.27327 0.09449 176 8D-2 0.02203 0.40006 -0.18413 0.12339 -0.43506 177 9 C 1S 0.00022 -0.00443 0.00097 -0.00002 0.00510 178 2S 0.01265 -0.24634 0.40323 -0.00369 -0.39604 179 3S -0.03366 0.63823 -0.90694 0.00818 1.21827 180 4PX 0.02383 -0.05846 0.06746 0.02413 0.03678 181 4PY -0.00784 0.16226 -0.16254 0.00337 -0.11720 182 4PZ 0.02989 0.03494 -0.03756 0.03902 -0.01952 183 5PX -0.00104 -0.09156 -0.11076 -0.06540 -0.36368 184 5PY -0.00700 0.12452 -0.14200 -0.00199 0.43192 185 5PZ -0.01103 0.05418 0.07456 -0.10961 0.22408 186 10 O 1S -0.00003 0.00110 -0.00380 0.00003 0.00190 187 2S 0.00355 -0.07127 0.10485 -0.00099 -0.02453 188 3S -0.00644 0.12326 -0.11151 0.00109 -0.02644 189 4PX 0.00216 -0.02094 0.01063 -0.02729 -0.02362 190 4PY -0.00295 0.05048 -0.08042 -0.00027 -0.02216 191 4PZ 0.00091 0.01113 -0.00439 -0.04258 0.01675 192 5PX -0.00946 -0.00236 0.06947 0.05718 0.12044 193 5PY -0.00355 0.06433 -0.00993 0.00233 -0.03340 194 5PZ -0.01494 -0.00072 -0.04349 0.09241 -0.07891 171 172 173 174 175 V V V V V EIGENVALUES -- 1.12734 1.13766 1.14075 1.14408 1.17476 1 1 Cu 1S 0.00037 0.00194 -0.05367 0.00243 0.06854 2 2S 0.00309 0.16356 -0.28022 0.00915 0.23202 3 3S 0.02882 2.06703 -1.45050 0.02517 0.32852 4 4PX -0.00824 0.00889 0.01756 0.00187 0.01560 5 4PY -0.00091 -0.01626 0.04317 -0.00145 -0.03209 6 4PZ -0.01224 -0.00510 -0.01272 0.00377 -0.00940 7 5PX -0.37082 -0.45959 0.15979 -0.17750 0.87522 8 5PY 0.00016 1.21184 -0.78847 0.00757 0.74804 9 5PZ -0.55562 0.25721 -0.09371 -0.28230 -0.58843 10 6PX 0.01561 -0.09846 0.26136 -0.12705 -0.23823 11 6PY 0.00427 0.19259 -0.17826 -0.00190 0.02725 12 6PZ 0.02679 0.05282 -0.16707 -0.17568 0.15461 13 7D 0 0.03039 0.14752 -0.02029 -0.07690 -0.03155 14 7D+1 -0.02466 0.10634 -0.01486 0.03540 -0.11678 15 7D-1 0.20547 0.04182 0.07776 0.03045 0.09060 16 7D+2 -0.03019 0.16417 -0.01531 0.03944 0.05477 17 7D-2 0.13396 -0.03916 -0.11462 0.02719 -0.14441 18 8D 0 -0.05418 -0.33625 0.06623 0.20385 0.06634 19 8D+1 0.05247 -0.28355 0.04325 -0.09380 0.35462 20 8D-1 -0.55597 -0.12813 -0.21587 -0.09088 -0.24331 21 8D+2 0.06606 -0.34192 0.05404 -0.10659 -0.21507 22 8D-2 -0.36345 0.14004 0.32082 -0.08004 0.38346 23 2 Cu 1S -0.02038 -0.00225 0.02870 -0.20646 0.00363 24 2S 0.16248 -0.02352 -0.04882 -0.39949 -0.08459 25 3S 2.49047 -0.68237 -2.16926 1.87501 -1.33554 26 4PX 0.04334 -0.01209 -0.02576 0.00943 -0.01611 27 4PY 0.00126 -0.00368 -0.00587 0.00065 0.00652 28 4PZ 0.02154 -0.00862 -0.01157 -0.00899 -0.00862 29 5PX -1.11770 0.40200 0.96354 -0.43456 0.69748 30 5PY 0.04565 0.33991 -0.64788 0.05334 0.45730 31 5PZ -0.75834 -0.10106 -0.16114 0.06915 -0.26462 32 6PX -0.33559 0.12765 0.11878 -0.28765 -0.00237 33 6PY 0.03064 -0.09156 0.14067 0.00503 -0.32828 34 6PZ -0.05458 0.11124 -0.12354 -0.31955 -0.02761 35 7D 0 -0.00551 -0.01110 -0.05061 0.27087 -0.05240 36 7D+1 -0.21432 0.01229 -0.02024 0.04987 -0.05130 37 7D-1 -0.00795 0.04175 -0.06462 0.03706 0.05353 38 7D+2 -0.13544 0.18308 0.13651 0.02213 0.04911 39 7D-2 0.00051 0.09989 -0.12724 0.00177 0.09074 40 8D 0 0.00376 0.04219 0.15690 -0.62654 0.14900 41 8D+1 0.50023 -0.01983 0.08060 -0.11592 0.16798 42 8D-1 0.01736 -0.10499 0.17805 -0.08659 -0.16395 43 8D+2 0.31958 -0.42995 -0.33747 -0.04531 -0.14703 44 8D-2 -0.00539 -0.26076 0.35333 -0.01119 -0.25838 45 3 Cu 1S 0.01962 0.00508 0.04516 0.20369 0.00165 46 2S -0.16149 -0.00745 -0.01865 0.39950 -0.08799 47 3S -2.44400 -0.73862 -2.34722 -1.73793 -1.32046 48 4PX 0.00215 0.00257 -0.00054 -0.01201 0.00137 49 4PY 0.00109 -0.00289 -0.00443 -0.00022 0.00732 50 4PZ 0.04783 0.01466 0.02942 0.00317 0.01793 51 5PX -0.24856 0.25818 0.57716 0.21074 0.50988 52 5PY -0.09835 0.32924 -0.67279 -0.02295 0.44621 53 5PZ -1.31050 -0.34631 -0.82730 -0.31683 -0.54753 54 6PX 0.08653 -0.05393 0.14275 -0.18186 0.03742 55 6PY -0.04127 -0.10028 0.14051 -0.04024 -0.32418 56 6PZ -0.32489 -0.17115 -0.10266 -0.38197 0.03243 57 7D 0 0.23315 0.15121 0.09311 0.01038 0.02537 58 7D+1 0.09863 -0.07169 -0.11528 -0.19402 -0.07999 59 7D-1 0.01538 -0.09348 0.14991 -0.00503 -0.10428 60 7D+2 0.00244 0.09500 0.03359 -0.19594 0.02030 61 7D-2 -0.00268 0.00458 0.00561 0.01176 -0.01548 62 8D 0 -0.54881 -0.35521 -0.21438 -0.02726 -0.06286 63 8D+1 -0.22409 0.18401 0.32587 0.44860 0.24603 64 8D-1 -0.03894 0.24714 -0.41057 0.00868 0.30239 65 8D+2 -0.00121 -0.21635 -0.07232 0.44852 -0.06922 66 8D-2 0.00726 -0.01377 -0.01198 -0.02483 0.05461 67 4 Cu 1S -0.05326 0.06974 0.05407 -0.01363 0.00753 68 2S -0.30845 0.16987 0.21540 -0.14066 0.09250 69 3S -1.66955 -0.28576 1.00600 -1.35038 1.11085 70 4PX 0.03391 -0.00939 -0.00651 0.00895 -0.00429 71 4PY -0.00404 0.00894 -0.00841 0.00248 0.00562 72 4PZ 0.01298 0.01253 -0.02571 0.01216 -0.02058 73 5PX -0.83806 0.15624 0.85424 -0.14495 0.86436 74 5PY -0.04512 0.11036 -0.36946 -0.03195 0.88422 75 5PZ -0.86716 -0.30792 -0.37729 -0.86359 -0.39152 76 6PX -0.05782 -0.32767 0.48859 -0.35781 0.51469 77 6PY -0.06274 0.12467 -0.46553 0.02968 0.58504 78 6PZ -0.30374 0.19138 -0.51024 0.08847 -0.39477 79 7D 0 0.05427 0.13820 0.07261 0.20720 0.01893 80 7D+1 0.16466 0.03422 0.06120 -0.03140 0.07763 81 7D-1 -0.01590 0.02929 -0.02585 0.02620 -0.08419 82 7D+2 -0.01110 0.08680 -0.05611 -0.03388 -0.15501 83 7D-2 -0.00222 -0.07187 0.14618 0.00188 -0.13724 84 8D 0 -0.12273 -0.29634 -0.19799 -0.49448 -0.09157 85 8D+1 -0.42412 -0.09914 -0.18354 0.03739 -0.20722 86 8D-1 0.03994 -0.05705 0.05470 -0.04632 0.27033 87 8D+2 0.02100 -0.15914 0.18019 0.11278 0.40213 88 8D-2 -0.00808 0.18373 -0.36037 -0.01394 0.33779 89 5 Cu 1S 0.05282 0.06971 0.05812 0.00889 0.00772 90 2S 0.30526 0.17112 0.23461 0.12507 0.09166 91 3S 1.63556 -0.27085 1.09234 1.30710 1.09303 92 4PX -0.00255 -0.01537 0.02150 0.00681 0.01672 93 4PY 0.00596 0.00859 -0.00686 -0.00127 0.00684 94 4PZ 0.03575 0.00290 0.01806 0.01237 0.01187 95 5PX -0.46854 0.31752 0.63458 -0.76669 0.68672 96 5PY -0.00899 0.11941 -0.37440 0.02053 0.86839 97 5PZ -1.10189 -0.02323 -0.65314 -0.45626 -0.66619 98 6PX -0.26686 -0.30165 0.68689 0.20034 0.54510 99 6PY 0.05019 0.12411 -0.44579 -0.00090 0.58584 100 6PZ -0.17086 0.20912 -0.23030 -0.28400 -0.33199 101 7D 0 -0.08278 0.05085 -0.00169 0.09368 -0.08018 102 7D+1 -0.15014 0.07867 0.09634 -0.13167 0.11738 103 7D-1 -0.01592 0.06633 -0.12014 0.01828 0.15130 104 7D+2 0.03152 0.13591 -0.00770 -0.14948 -0.11042 105 7D-2 -0.02040 -0.04373 0.08875 0.00414 0.01782 106 8D 0 0.22379 -0.10490 0.01941 -0.22313 0.21548 107 8D+1 0.37403 -0.19356 -0.28476 0.35325 -0.33284 108 8D-1 0.02744 -0.17102 0.29983 -0.04691 -0.39880 109 8D+2 -0.08798 -0.26622 0.03736 0.32065 0.26254 110 8D-2 0.05621 0.10136 -0.20998 0.00756 -0.10393 111 6 Cu 1S -0.00047 -0.13030 0.02245 0.00077 -0.01144 112 2S -0.00227 -0.36485 0.14991 -0.00152 -0.18718 113 3S -0.00716 0.68858 0.73198 -0.04336 -2.30912 114 4PX -0.00434 0.00983 0.01105 0.00213 0.00147 115 4PY -0.00035 -0.00881 0.01546 -0.00049 -0.03660 116 4PZ -0.00640 -0.00589 -0.00750 0.00409 0.00026 117 5PX -0.49677 -0.31391 0.98014 -0.22079 0.32857 118 5PY -0.01295 0.47125 -1.11027 0.02969 1.20509 119 5PZ -0.74373 0.18433 -0.62009 -0.28010 -0.25148 120 6PX -0.06853 0.27562 0.05723 -0.16433 0.57136 121 6PY 0.00109 -0.40880 -0.19062 0.00262 0.05836 122 6PZ -0.09574 -0.17033 -0.04394 -0.25049 -0.37001 123 7D 0 0.06870 0.10192 0.06568 -0.07638 -0.04902 124 7D+1 -0.02591 0.12509 -0.10208 0.04252 0.00532 125 7D-1 -0.16808 0.00758 -0.07586 -0.05344 -0.04435 126 7D+2 -0.03061 0.06435 0.19646 0.03685 -0.10010 127 7D-2 -0.11353 0.00463 0.12333 -0.03613 0.05996 128 8D 0 -0.15321 -0.22949 -0.15799 0.20175 0.11438 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12 6PZ -0.03417 -0.34069 0.20753 -0.15952 -0.05362 13 7D 0 0.17785 0.02840 0.03943 0.01822 0.12011 14 7D+1 -0.09351 0.01593 -0.13747 0.12194 -0.05906 15 7D-1 0.04641 -0.20688 0.02071 0.00025 -0.03146 16 7D+2 -0.10798 -0.04078 0.18433 -0.07543 -0.06718 17 7D-2 0.02578 -0.11272 -0.10265 -0.00287 -0.02575 18 8D 0 -0.43465 -0.06326 -0.09841 -0.03899 -0.37304 19 8D+1 0.22803 -0.05884 0.41230 -0.32475 0.18506 20 8D-1 -0.10995 0.56340 -0.06010 0.01079 0.07636 21 8D+2 0.26385 0.10696 -0.52875 0.21785 0.21028 22 8D-2 -0.06218 0.30540 0.28544 -0.00844 0.06580 23 2 Cu 1S -0.18026 -0.05038 0.07581 -0.03628 0.00572 24 2S -0.40114 -0.14050 0.16903 -0.05318 0.01041 25 3S 1.19407 0.06328 -0.25214 0.54427 -0.12339 26 4PX 0.00127 -0.00426 -0.00005 0.00336 -0.00265 27 4PY -0.00396 0.00190 -0.00150 -0.00622 -0.02425 28 4PZ -0.01047 0.03148 0.00788 0.00266 0.00221 29 5PX -0.19803 0.11960 -0.14240 -0.14553 0.06734 30 5PY 0.13750 -0.02610 0.27181 0.05655 0.57250 31 5PZ 0.40592 -0.26045 0.44019 0.09800 -0.04555 32 6PX -0.18423 -0.03205 0.03563 -0.01333 0.00187 33 6PY -0.04188 -0.00494 0.00280 0.29016 -0.44860 34 6PZ -0.45016 0.14136 -0.42211 -0.08420 0.02490 35 7D 0 0.00784 -0.13241 -0.07026 -0.00253 -0.01184 36 7D+1 0.13835 -0.14902 0.09534 0.01245 -0.01176 37 7D-1 -0.01888 -0.01373 -0.00348 0.00453 0.05632 38 7D+2 -0.13234 -0.07424 -0.06187 -0.01224 0.03045 39 7D-2 0.05646 0.00175 0.04792 0.02887 0.18214 40 8D 0 -0.01687 0.36033 0.20787 0.00662 0.02893 41 8D+1 -0.36913 0.34146 -0.31944 -0.04974 0.03436 42 8D-1 0.05132 0.04247 0.01584 -0.01141 -0.13761 43 8D+2 0.33058 0.20404 0.21608 0.03657 -0.08194 44 8D-2 -0.13908 -0.00605 -0.14499 -0.07009 -0.49705 45 3 Cu 1S 0.17969 0.02027 0.08927 -0.03629 -0.00524 46 2S 0.40386 0.07131 0.20901 -0.05157 -0.00919 47 3S -1.11903 0.02034 -0.25864 0.55898 0.12362 48 4PX -0.01022 0.03103 0.00429 0.00011 0.00242 49 4PY 0.00348 0.00034 -0.00207 -0.00673 0.02422 50 4PZ -0.00437 0.00946 0.00032 -0.00377 -0.00259 51 5PX 0.43325 -0.09549 -0.53581 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-0.00639 -0.05122 72 4PZ 0.00442 0.03289 -0.02358 -0.00140 0.00322 73 5PX 0.27856 0.69754 -0.36198 -0.22611 0.08308 74 5PY 0.03585 -0.19237 0.18537 1.50937 1.18371 75 5PZ -0.70101 -0.61527 0.57347 0.05450 -0.09113 76 6PX -0.28534 -0.52932 0.52395 -0.12869 -0.16266 77 6PY -0.17791 -0.02755 -0.14584 -0.10616 -1.11657 78 6PZ 0.31773 0.60112 -0.75657 -0.03645 0.14422 79 7D 0 -0.07806 0.21615 0.02753 0.02585 0.04830 80 7D+1 -0.03989 0.03168 -0.08317 -0.04198 0.01015 81 7D-1 -0.05012 0.03619 0.00509 -0.26017 -0.21472 82 7D+2 -0.19435 -0.08748 0.15194 0.06579 0.03110 83 7D-2 -0.00868 0.04112 -0.05328 -0.00106 -0.13937 84 8D 0 0.18245 -0.58263 -0.08564 -0.08085 -0.13833 85 8D+1 0.04372 -0.06597 0.24257 0.11981 -0.01563 86 8D-1 0.14102 -0.09103 -0.02101 0.76252 0.59286 87 8D+2 0.51270 0.22447 -0.41906 -0.18884 -0.08319 88 8D-2 0.00067 -0.09920 0.15362 0.02091 0.35803 89 5 Cu 1S 0.01890 0.02298 0.01580 0.03179 -0.01862 90 2S 0.09139 0.04313 0.02813 0.06061 -0.05160 91 3S 0.29926 -0.33872 -0.11059 -0.74440 0.06959 92 4PX 0.00538 0.02837 0.04308 0.00293 0.00170 93 4PY 0.00398 -0.00972 -0.00524 -0.00711 0.05140 94 4PZ -0.00277 -0.00847 -0.01239 -0.00027 -0.00155 95 5PX -0.78045 -0.54534 -0.94254 -0.20096 -0.08665 96 5PY -0.05242 0.05965 0.21610 1.51134 -1.16074 97 5PZ -0.00453 0.31811 0.21942 0.12803 0.09892 98 6PX 0.38927 0.37980 1.12626 0.00054 0.17238 99 6PY 0.18130 0.08638 -0.10396 -0.10426 1.10886 100 6PZ -0.13033 -0.16803 -0.24119 0.13517 -0.14117 101 7D 0 0.14836 0.07114 0.07707 0.00748 0.00069 102 7D+1 0.00136 -0.14594 -0.15988 -0.05571 -0.01409 103 7D-1 -0.00794 0.02354 0.06773 0.10954 -0.21711 104 7D+2 0.15680 -0.14170 0.09362 0.04919 -0.02856 105 7D-2 -0.03281 0.00225 -0.02047 0.24214 -0.14112 106 8D 0 -0.35720 -0.19966 -0.20174 -0.01828 -0.01112 107 8D+1 0.05294 0.37391 0.43229 0.15441 0.03519 108 8D-1 0.00799 -0.04723 -0.18295 -0.33610 0.57323 109 8D+2 -0.42082 0.40188 -0.26719 -0.14393 0.08589 110 8D-2 0.10649 -0.00716 0.06505 -0.70172 0.39989 111 6 Cu 1S 0.00032 0.01029 -0.05848 0.04324 0.00044 112 2S 0.00055 0.03816 -0.20157 0.01131 0.00029 113 3S -0.00252 0.22724 -1.09055 -0.90763 -0.00963 114 4PX 0.00476 -0.00937 -0.03043 -0.01798 0.00593 115 4PY 0.00030 -0.00059 -0.00123 0.01194 0.00040 116 4PZ 0.00780 -0.02649 0.01357 0.01050 0.00971 117 5PX -0.05006 0.21637 0.92855 0.28082 0.01216 118 5PY 0.00325 0.04326 -0.16015 0.26768 0.00004 119 5PZ -0.05398 0.69910 -0.43332 -0.16654 0.00048 120 6PX -0.15404 -0.17923 -0.57366 -0.59156 -0.03389 121 6PY 0.00007 -0.13181 0.55426 0.72233 0.00708 122 6PZ -0.21761 -0.50609 0.23102 0.34320 -0.03280 123 7D 0 0.15291 -0.01447 0.01674 -0.02135 -0.15060 124 7D+1 -0.07978 0.02079 -0.12328 -0.07081 0.07769 125 7D-1 0.01967 0.18928 0.01956 0.01935 -0.03944 126 7D+2 -0.09192 -0.03271 0.13976 0.02951 0.09004 127 7D-2 0.00407 0.11548 0.05273 -0.02269 -0.01882 128 8D 0 -0.34461 0.05793 -0.03503 0.05340 0.45511 129 8D+1 0.17982 -0.07238 0.36280 0.17658 -0.23408 130 8D-1 -0.05301 -0.50305 -0.06260 -0.04525 0.09962 131 8D+2 0.20861 0.07987 -0.39815 -0.07336 -0.27063 132 8D-2 -0.01339 -0.31172 -0.12479 0.04928 0.04437 133 7 Cu 1S 0.00140 -0.00499 0.02403 0.02315 0.00014 134 2S 0.00208 -0.02343 0.10950 0.14510 0.00055 135 3S -0.01975 -0.20318 0.97538 0.92529 0.00627 136 4PX 0.00104 0.00013 -0.00725 -0.00158 -0.00562 137 4PY 0.00020 0.00211 -0.00936 -0.02049 -0.00037 138 4PZ 0.00132 -0.00294 0.00453 0.00144 -0.00877 139 5PX -0.25517 -0.31547 0.65388 0.06028 -0.30679 140 5PY -0.01534 0.06838 -0.51152 1.05785 -0.01003 141 5PZ -0.37918 -0.19905 -0.48365 -0.07445 -0.47314 142 6PX 0.15605 0.24861 -0.25444 0.27843 0.35244 143 6PY 0.00513 -0.08621 0.52640 -0.18136 0.01798 144 6PZ 0.23849 0.27578 0.22951 -0.17276 0.54068 145 7D 0 -0.05636 -0.02671 0.02135 0.00001 -0.06550 146 7D+1 0.02215 -0.02177 0.16493 -0.10189 0.02967 147 7D-1 0.10378 0.08370 -0.05282 0.10419 0.07414 148 7D+2 0.02549 0.02685 -0.10732 0.10056 0.03369 149 7D-2 0.07124 0.03120 0.11395 -0.15851 0.05001 150 8D 0 0.16464 0.09225 -0.04560 0.00409 0.22956 151 8D+1 -0.06588 0.05496 -0.48481 0.29971 -0.10484 152 8D-1 -0.28668 -0.24287 0.15526 -0.31800 -0.24458 153 8D+2 -0.07573 -0.09306 0.33665 -0.29132 -0.11840 154 8D-2 -0.19633 -0.09124 -0.33117 0.48393 -0.16530 155 8 Cu 1S 0.00179 -0.00535 0.03177 -0.07656 0.00031 156 2S 0.00323 -0.01053 0.07495 -0.33112 0.00036 157 3S -0.02052 -0.09499 0.64503 -1.77299 -0.00485 158 4PX 0.00376 -0.00258 0.00511 0.01685 0.00074 159 4PY -0.00004 -0.00115 0.00848 -0.04051 0.00002 160 4PZ 0.00579 -0.00121 -0.00396 -0.00920 0.00098 161 5PX -0.16153 -0.26408 0.50404 -0.38110 0.31932 162 5PY -0.00396 -0.08687 0.30484 1.36806 0.02448 163 5PZ -0.23886 -0.19360 -0.40964 0.19382 0.48803 164 6PX 0.05972 0.21165 -0.26688 -0.29018 -0.31404 165 6PY 0.00109 0.09305 -0.42840 -0.28499 -0.02072 166 6PZ 0.09526 0.19077 0.25295 0.20623 -0.47501 167 7D 0 0.01415 0.00737 0.00098 -0.06290 0.03976 168 7D+1 -0.00256 -0.02247 0.11906 0.07775 -0.02694 169 7D-1 -0.10966 -0.08291 -0.00055 0.09732 0.13890 170 7D+2 -0.00194 0.02379 -0.10354 -0.16428 -0.03357 171 7D-2 -0.07327 -0.04420 -0.03555 -0.16697 0.08726 172 8D 0 -0.03472 -0.00479 0.00885 0.16847 -0.12878 173 8D+1 0.00592 0.06168 -0.37456 -0.24137 0.08496 174 8D-1 0.28091 0.23301 0.01303 -0.27127 -0.41008 175 8D+2 0.00349 -0.08675 0.33932 0.46849 0.10623 176 8D-2 0.18728 0.12788 0.08436 0.46271 -0.25698 177 9 C 1S 0.00003 -0.00167 0.00914 -0.00118 0.00003 178 2S 0.00109 0.00030 -0.00870 0.06950 -0.00139 179 3S 0.00180 -0.01010 0.02055 0.35177 0.00881 180 4PX -0.01403 0.02008 0.08974 -0.01519 -0.01523 181 4PY -0.00126 0.02186 -0.11085 -0.01553 -0.00130 182 4PZ -0.02087 0.06330 -0.04027 0.01137 -0.02362 183 5PX -0.13380 -0.06355 -0.14727 0.03664 0.02661 184 5PY -0.00800 0.00412 -0.06484 0.18460 0.00555 185 5PZ -0.19915 -0.15122 0.06355 -0.02974 0.04184 186 10 O 1S -0.00006 0.00159 -0.00780 -0.00460 -0.00011 187 2S 0.00107 -0.03082 0.15428 0.09165 0.00165 188 3S -0.00151 0.05171 -0.26390 -0.13950 -0.00240 189 4PX -0.02961 -0.01227 0.01286 -0.00395 0.00814 190 4PY -0.00175 0.00130 -0.01354 0.01877 0.00085 191 4PZ -0.04380 -0.01333 -0.01143 0.00210 0.01255 192 5PX 0.09835 0.01983 0.02542 0.02741 -0.01839 193 5PY 0.00521 0.02149 -0.09649 -0.13276 -0.00309 194 5PZ 0.14512 0.03907 -0.00407 -0.01390 -0.02884 181 182 183 184 185 V V V V V EIGENVALUES -- 1.32802 1.33977 1.35780 1.35862 1.40552 1 1 Cu 1S 0.00000 0.00023 -0.00047 -0.00022 0.04253 2 2S -0.00004 0.00017 -0.00159 0.00353 0.05297 3 3S -0.00922 -0.00184 -0.00997 0.22135 0.57209 4 4PX -0.00016 0.01845 -0.00054 -0.00143 -0.03470 5 4PY -0.00004 0.00093 0.00014 0.00518 -0.00161 6 4PZ -0.00048 0.02874 -0.00143 0.00073 0.02263 7 5PX 0.02492 -0.56918 -0.37955 0.38178 1.17003 8 5PY -0.00198 -0.02926 -0.02421 0.33123 -0.18749 9 5PZ 0.03989 -0.88111 -0.55311 -0.26380 -0.74865 10 6PX -0.09830 0.52302 0.28330 -0.40682 -0.56469 11 6PY -0.00595 0.02575 0.01320 -0.04048 0.11165 12 6PZ -0.15388 0.80535 0.41819 0.26635 0.36100 13 7D 0 -0.04748 0.00887 -0.11436 0.03257 -0.07861 14 7D+1 0.02471 -0.01608 0.05686 -0.04364 0.03755 15 7D-1 -0.01599 0.21258 0.05327 -0.00974 0.17408 16 7D+2 0.02883 -0.01984 0.06204 0.09597 -0.14784 17 7D-2 -0.00740 0.13683 0.04133 0.02157 -0.28121 18 8D 0 0.14940 -0.01675 0.33539 -0.07871 0.21426 19 8D+1 -0.07755 0.04210 -0.16462 0.14126 -0.12253 20 8D-1 0.04949 -0.62134 -0.19888 0.00189 -0.51663 21 8D+2 -0.09046 0.05230 -0.17890 -0.26699 0.41508 22 8D-2 0.02300 -0.40078 -0.14932 -0.02012 0.83248 23 2 Cu 1S 0.00793 0.02578 -0.00677 0.06822 -0.00111 24 2S 0.07143 0.04483 -0.01564 0.13790 -0.01711 25 3S 1.18106 -0.24152 -0.03565 -0.56823 -0.23398 26 4PX 0.02237 -0.00173 0.00298 -0.00618 -0.00197 27 4PY 0.00116 0.00291 0.02533 -0.00837 -0.01519 28 4PZ 0.02008 0.00642 -0.00365 0.01565 -0.01022 29 5PX -0.38444 0.07982 -0.05146 0.18406 0.04785 30 5PY 0.08830 -0.62192 -0.65850 0.42296 0.84264 31 5PZ -0.84322 -0.13591 0.12987 -0.27031 0.13819 32 6PX -0.26692 0.04674 0.08398 0.00656 -0.10385 33 6PY -0.06953 0.68548 0.51495 -0.50682 -0.62374 34 6PZ 0.74381 0.21503 -0.14745 0.16480 -0.03789 35 7D 0 0.01058 -0.00147 0.00692 0.03486 -0.04419 36 7D+1 -0.20127 -0.05746 0.03409 -0.10921 0.05857 37 7D-1 0.02353 -0.02828 -0.03704 0.06155 0.04560 38 7D+2 -0.02116 0.01100 -0.02709 0.09477 -0.05820 39 7D-2 0.00616 -0.11723 -0.19545 0.08642 0.16004 40 8D 0 -0.02738 0.00479 -0.01622 -0.10942 0.13452 41 8D+1 0.58430 0.15985 -0.10009 0.31154 -0.16747 42 8D-1 -0.07194 0.09096 0.11461 -0.18018 -0.13877 43 8D+2 0.01731 -0.03137 0.07819 -0.26921 0.16199 44 8D-2 -0.02335 0.37109 0.55468 -0.26363 -0.49119 45 3 Cu 1S -0.00861 -0.02642 0.00622 0.06860 -0.00160 46 2S -0.07298 -0.04641 0.01487 0.13825 -0.01772 47 3S -1.17703 0.24589 0.04503 -0.56715 -0.22750 48 4PX 0.00902 0.00659 -0.00363 -0.01664 0.00911 49 4PY 0.00051 -0.00266 -0.02522 -0.00921 -0.01492 50 4PZ 0.02866 0.00108 0.00235 -0.00035 0.00665 51 5PX -0.61093 -0.17027 0.11697 0.31141 -0.13540 52 5PY -0.14623 0.62351 0.63812 0.43479 0.83493 53 5PZ -0.68892 -0.00925 -0.02143 -0.07851 -0.13684 54 6PX 0.78741 0.19173 -0.14986 -0.13702 0.01584 55 6PY 0.10001 -0.67742 -0.50001 -0.51677 -0.61690 56 6PZ 0.05496 0.16151 0.03779 -0.04939 0.14049 57 7D 0 0.14579 0.03704 0.01459 -0.00278 0.02069 58 7D+1 0.11849 0.04514 -0.03284 -0.08284 0.03726 59 7D-1 0.02876 -0.11700 -0.18884 -0.10334 -0.16787 60 7D+2 -0.07207 -0.02134 0.02856 0.12695 -0.08145 61 7D-2 0.02003 0.02208 0.04534 -0.01670 0.02040 62 8D 0 -0.38992 -0.10603 -0.03949 0.00978 -0.06698 63 8D+1 -0.36286 -0.12708 0.09316 0.22915 -0.10052 64 8D-1 -0.08685 0.37157 0.53836 0.31157 0.51341 65 8D+2 0.23301 0.05712 -0.08600 -0.36938 0.23508 66 8D-2 -0.05864 -0.06841 -0.12030 0.04437 -0.06384 67 4 Cu 1S 0.11672 -0.01759 0.02810 -0.04818 0.00678 68 2S 0.27918 -0.02056 0.05472 -0.11786 0.02581 69 3S 0.78718 0.44542 -0.44335 -0.28934 0.04584 70 4PX -0.01850 -0.00792 0.00175 0.01400 -0.00529 71 4PY 0.00014 -0.02019 -0.01584 0.00936 0.01682 72 4PZ -0.03618 -0.00454 0.00292 0.01059 -0.01082 73 5PX 0.39570 0.21664 0.04307 -0.30976 0.06459 74 5PY 0.01499 0.75838 0.85702 -0.53982 -0.82265 75 5PZ 1.07242 0.29670 -0.24687 -0.27905 0.21162 76 6PX 0.17772 -0.05504 -0.27151 0.11478 0.00477 77 6PY -0.03672 -0.72635 -0.82240 0.49451 0.70268 78 6PZ -0.90030 -0.03520 0.23290 -0.10251 -0.18117 79 7D 0 -0.07530 -0.01139 0.04178 -0.10135 0.05289 80 7D+1 -0.30153 -0.06273 0.00350 0.11314 -0.08859 81 7D-1 -0.02799 0.00233 -0.20498 -0.00748 0.08745 82 7D+2 -0.05597 -0.05195 0.03104 -0.00153 0.01874 83 7D-2 0.05135 -0.24139 0.07327 0.13021 0.15481 84 8D 0 0.22171 0.02576 -0.12709 0.31330 -0.16337 85 8D+1 0.85236 0.18965 -0.00808 -0.33455 0.26258 86 8D-1 0.08643 -0.01199 0.60973 0.01859 -0.25507 87 8D+2 0.13890 0.13833 -0.08046 0.02218 -0.07473 88 8D-2 -0.14905 0.70577 -0.19461 -0.39689 -0.46356 89 5 Cu 1S -0.11759 0.01843 -0.02787 -0.04870 0.00761 90 2S -0.28098 0.02254 -0.05392 -0.11831 0.02731 91 3S -0.78276 -0.44975 0.45113 -0.26391 0.03489 92 4PX -0.02528 -0.00174 0.00139 -0.00422 0.00718 93 4PY -0.00253 0.01998 0.01589 0.00865 0.01749 94 4PZ -0.03165 -0.00984 0.00217 -0.01723 0.00828 95 5PX 0.81700 0.21037 -0.21628 0.13842 -0.13993 96 5PY 0.05537 -0.75477 -0.84785 -0.52886 -0.83110 97 5PZ 0.79744 0.35181 -0.02537 0.41251 -0.09926 98 6PX -0.88986 -0.03911 0.29494 0.13183 0.14455 99 6PY -0.00297 0.72702 0.80565 0.50425 0.70887 100 6PZ -0.20676 -0.09549 -0.19185 -0.09110 0.03528 101 7D 0 0.21259 0.09191 -0.01348 0.10518 -0.04134 102 7D+1 0.22967 0.03299 -0.00670 0.01149 -0.02528 103 7D-1 0.05972 -0.21308 -0.01754 -0.11286 -0.17630 104 7D+2 -0.02531 0.01722 -0.03142 -0.11447 0.09029 105 7D-2 -0.03564 0.09991 -0.22062 0.04968 -0.01557 106 8D 0 -0.58437 -0.26495 0.02755 -0.30284 0.10995 107 8D+1 -0.66260 -0.10051 0.02450 -0.03196 0.07793 108 8D-1 -0.16806 0.62143 0.07215 0.34798 0.52296 109 8D+2 0.07559 -0.03406 0.08893 0.35775 -0.28270 110 8D-2 0.10821 -0.29549 0.64575 -0.14717 0.03988 111 6 Cu 1S 0.00097 -0.00053 -0.00011 0.01250 0.02955 112 2S 0.00245 -0.00114 0.00031 0.01217 0.05608 113 3S -0.00058 -0.00255 0.00654 0.60838 -0.56154 114 4PX 0.00929 -0.01249 0.00240 0.02901 0.00544 115 4PY 0.00072 -0.00092 0.00029 0.00308 -0.00782 116 4PZ 0.01455 -0.01978 0.00430 -0.01895 -0.00318 117 5PX -0.23729 0.67501 0.34251 -0.71272 -0.57191 118 5PY -0.01740 0.03983 0.01223 -0.37147 0.25947 119 5PZ -0.37416 1.05344 0.50161 0.47759 0.36288 120 6PX 0.12998 -0.61460 -0.45011 0.76409 0.76316 121 6PY 0.01192 -0.03718 -0.01721 -0.18821 -0.17870 122 6PZ 0.21155 -0.96152 -0.66128 -0.49534 -0.48778 123 7D 0 -0.00053 -0.10855 0.10688 -0.00501 -0.01981 124 7D+1 0.00478 0.04561 -0.06076 -0.02080 0.01974 125 7D-1 -0.10106 0.21200 0.10714 0.19615 0.04249 126 7D+2 0.00775 0.04708 -0.06772 0.03022 -0.04920 127 7D-2 -0.06549 0.14116 0.06831 -0.30078 -0.06922 128 8D 0 0.02193 0.31801 -0.30322 0.01958 0.05709 129 8D+1 -0.02400 -0.13258 0.17464 0.08269 -0.06752 130 8D-1 0.28844 -0.64037 -0.34919 -0.57615 -0.15112 131 8D+2 -0.03379 -0.13687 0.19503 -0.09991 0.14806 132 8D-2 0.18598 -0.42607 -0.22394 0.88409 0.24351 133 7 Cu 1S 0.00046 -0.00098 -0.00015 0.04264 -0.07966 134 2S 0.00170 -0.00291 -0.00066 0.10719 -0.17815 135 3S 0.00806 -0.00629 -0.00287 0.37387 0.13848 136 4PX 0.01310 -0.00638 0.00300 -0.00608 0.01448 137 4PY 0.00066 -0.00016 0.00027 -0.00034 -0.02359 138 4PZ 0.02037 -0.00992 0.00448 0.00404 -0.00841 139 5PX -0.05381 0.02889 -0.35641 0.22578 -0.08783 140 5PY -0.00026 -0.00469 -0.01390 -0.09517 -0.13028 141 5PZ -0.09086 0.05098 -0.54297 -0.15037 0.05674 142 6PX 0.04973 0.04410 0.29076 -0.13533 -0.08675 143 6PY 0.00263 0.00260 0.01204 0.13569 0.03199 144 6PZ 0.07522 0.06846 0.44151 0.08881 0.05832 145 7D 0 -0.05744 0.02805 -0.11057 -0.00970 0.00316 146 7D+1 0.02632 -0.01312 0.05121 0.04281 -0.04428 147 7D-1 0.06702 -0.02091 0.10072 -0.02089 0.02228 148 7D+2 0.02840 -0.01541 0.05776 -0.05452 0.04962 149 7D-2 0.04551 -0.01339 0.06936 0.03163 -0.03064 150 8D 0 0.14993 -0.07243 0.34423 0.01592 -0.01053 151 8D+1 -0.06869 0.03403 -0.15830 -0.14312 0.09967 152 8D-1 -0.17384 0.04901 -0.33069 0.06651 -0.03912 153 8D+2 -0.07416 0.04023 -0.17863 0.15429 -0.11788 154 8D-2 -0.11762 0.03061 -0.22631 -0.10328 0.04965 155 8 Cu 1S 0.00039 0.00058 0.00012 0.09777 0.03126 156 2S 0.00060 0.00270 -0.00022 0.24016 0.09424 157 3S -0.00694 0.01097 -0.01089 0.30065 0.38667 158 4PX 0.00715 0.01292 -0.00922 -0.01844 -0.00754 159 4PY 0.00027 0.00088 -0.00030 -0.01565 -0.00180 160 4PZ 0.01093 0.02023 -0.01449 0.01229 0.00474 161 5PX 0.06975 -0.04650 0.30755 0.27877 0.03088 162 5PY 0.00835 -0.01227 0.02085 -0.10521 -0.26595 163 5PZ 0.10573 -0.07409 0.47567 -0.17198 -0.00869 164 6PX -0.03227 0.03509 -0.18387 -0.04535 0.13352 165 6PY -0.00407 0.00435 -0.01193 0.05122 0.05807 166 6PZ -0.04372 0.04611 -0.27669 0.02517 -0.08935 167 7D 0 -0.00218 -0.04487 0.09724 -0.01108 0.01587 168 7D+1 0.00171 0.02638 -0.05897 0.10401 -0.00003 169 7D-1 -0.00714 -0.07687 0.15859 0.00850 -0.01017 170 7D+2 0.00081 0.03221 -0.06658 -0.11338 0.02465 171 7D-2 -0.00518 -0.04647 0.09858 -0.01340 0.02018 172 8D 0 -0.00508 0.11974 -0.27414 0.02236 -0.03796 173 8D+1 0.00195 -0.06836 0.16655 -0.28490 0.03195 174 8D-1 -0.00167 0.17630 -0.46118 -0.01997 0.03654 175 8D+2 0.00592 -0.08467 0.18931 0.29743 -0.08555 176 8D-2 0.00098 0.10498 -0.28633 0.02957 -0.06799 177 9 C 1S 0.00003 -0.00006 0.00006 0.00742 -0.02013 178 2S -0.00032 0.00050 -0.00173 -0.17317 0.44280 179 3S -0.00082 -0.00188 0.00436 0.31818 -0.93158 180 4PX 0.00832 -0.04174 0.00250 0.04998 -0.12494 181 4PY -0.00033 -0.00039 -0.00126 -0.12118 0.41297 182 4PZ 0.01224 -0.06304 0.00371 -0.02828 0.06760 183 5PX -0.00132 0.07197 0.06758 -0.04635 -0.12663 184 5PY -0.00103 0.00284 0.00426 0.13118 -0.14744 185 5PZ -0.00334 0.11200 0.09931 0.02733 0.08578 186 10 O 1S 0.00004 -0.00002 -0.00003 -0.00122 0.00106 187 2S -0.00032 -0.00044 0.00091 0.03970 -0.13482 188 3S -0.00017 0.00159 -0.00252 -0.10787 0.47541 189 4PX 0.00185 0.00680 0.00363 0.01400 -0.02919 190 4PY -0.00022 0.00079 -0.00004 -0.00723 0.07678 191 4PZ 0.00268 0.01087 0.00535 -0.00860 0.01593 192 5PX -0.00698 -0.01070 -0.02148 -0.00577 -0.01688 193 5PY -0.00010 0.00055 -0.00182 -0.07667 0.14314 194 5PZ -0.01055 -0.01629 -0.03277 0.00572 0.00576 186 187 188 189 190 V V V V V EIGENVALUES -- 1.65347 1.74012 1.90817 2.04863 2.05683 1 1 Cu 1S 0.25505 -0.05485 -0.00060 -0.00269 -0.06016 2 2S 0.60773 -0.07582 -0.00086 -0.00576 -0.09180 3 3S -1.31455 0.31050 -0.00409 -0.00852 1.40974 4 4PX -0.00677 -0.01386 -0.01318 -0.00074 -0.04598 5 4PY 0.02066 -0.03252 -0.00079 0.00105 0.00380 6 4PZ 0.00376 0.01029 -0.01924 -0.00135 0.02980 7 5PX 0.18286 -0.09762 -0.11563 0.09909 1.31321 8 5PY -0.54862 0.28110 -0.00687 -0.01184 0.39405 9 5PZ -0.09797 0.06174 -0.19111 0.16912 -0.86857 10 6PX 0.48332 -0.30019 -0.01171 0.31326 -0.54899 11 6PY -0.52823 0.14391 -0.00180 0.01452 -0.05581 12 6PZ -0.29248 0.19508 -0.01163 0.44840 0.36625 13 7D 0 0.05487 -0.01411 0.02953 0.04163 0.00897 14 7D+1 0.03174 0.02040 -0.01397 -0.02135 -0.06033 15 7D-1 -0.02089 0.01482 -0.01913 0.00005 0.01236 16 7D+2 0.06385 -0.03995 -0.01580 -0.02397 0.07010 17 7D-2 0.04259 -0.02565 -0.01454 -0.00040 -0.01625 18 8D 0 -0.19178 0.05132 -0.09715 -0.16728 -0.03071 19 8D+1 -0.10277 -0.06899 0.04750 0.08561 0.22454 20 8D-1 0.08118 -0.04099 0.03308 0.00159 -0.04424 21 8D+2 -0.22946 0.14298 0.05398 0.09586 -0.25586 22 8D-2 -0.16109 0.07406 0.02828 0.00338 0.05829 23 2 Cu 1S -0.09130 -0.50732 -0.89103 -0.57772 0.07891 24 2S -0.20167 -0.97426 -1.63059 -1.23152 0.12485 25 3S -0.05662 2.04580 4.02725 -0.67628 -1.10249 26 4PX -0.00702 0.01643 0.04332 -0.03879 -0.01035 27 4PY -0.00516 0.00113 -0.00021 0.00248 0.00061 28 4PZ -0.00071 0.01373 0.00829 0.00021 -0.00436 29 5PX 0.12699 -0.17830 -0.30575 1.63732 0.21697 30 5PY -0.18925 0.21016 -0.05984 -0.09034 0.61660 31 5PZ 0.13543 0.09856 -0.67691 -0.21144 0.02957 32 6PX -0.05300 -0.44305 -0.64465 -0.48679 -0.19757 33 6PY 0.24799 -0.00986 0.25745 0.02471 -0.52482 34 6PZ -0.13089 0.06269 0.31641 0.95063 0.14970 35 7D 0 -0.02565 -0.00215 -0.02403 -0.05064 -0.01522 36 7D+1 0.02861 -0.04319 -0.01807 -0.05215 0.01696 37 7D-1 -0.00344 0.00918 -0.00629 0.00662 0.01849 38 7D+2 -0.00913 0.01518 -0.01666 0.11732 -0.00888 39 7D-2 -0.01378 0.01526 -0.00406 -0.01851 0.02675 40 8D 0 0.07958 0.01433 0.09115 0.16523 0.05478 41 8D+1 -0.09239 0.11151 0.08747 0.20103 -0.05294 42 8D-1 0.02070 -0.02987 0.01761 -0.02670 -0.08620 43 8D+2 0.04057 -0.05473 0.03017 -0.41694 0.02969 44 8D-2 0.06054 -0.05654 0.02237 0.06625 -0.11888 45 3 Cu 1S -0.09897 -0.52216 0.87583 0.59315 0.08012 46 2S -0.21676 -0.99997 1.60136 1.26220 0.12773 47 3S -0.02543 2.14163 -3.97666 0.66645 -1.09753 48 4PX -0.00206 -0.00555 -0.01016 0.01610 -0.00026 49 4PY -0.00493 -0.00003 0.00176 -0.00396 0.00109 50 4PZ 0.00674 -0.02193 0.04239 -0.03542 0.01106 51 5PX -0.05888 -0.16594 -0.50145 -0.86481 0.04155 52 5PY -0.19915 0.20822 0.02317 0.12721 0.60773 53 5PZ -0.16111 0.14045 -0.55590 1.42664 -0.23326 54 6PX 0.08120 -0.23602 0.56083 1.06414 -0.20118 55 6PY 0.25518 0.01049 -0.25592 0.02157 -0.52272 56 6PZ 0.09379 0.38796 -0.43767 -0.07095 0.14067 57 7D 0 0.01707 -0.01600 0.01774 -0.06454 0.01057 58 7D+1 0.00499 -0.03471 0.02109 0.11169 0.00632 59 7D-1 0.01404 -0.01871 -0.00356 -0.01874 -0.03233 60 7D+2 -0.03478 0.02314 0.02052 -0.04995 -0.02081 61 7D-2 -0.00443 -0.00232 -0.00202 0.01554 -0.00711 62 8D 0 -0.04485 0.02710 -0.05659 0.21582 -0.03682 63 8D+1 -0.02136 0.10081 -0.10528 -0.39807 -0.01783 64 8D-1 -0.06306 0.06517 0.01857 0.06475 0.14503 65 8D+2 0.11706 -0.06263 -0.05088 0.19402 0.06880 66 8D-2 0.01211 0.00512 -0.00059 -0.05737 0.03427 67 4 Cu 1S -0.11090 0.47581 0.62275 -0.90797 -0.12900 68 2S -0.23793 1.06075 1.14396 -1.85583 -0.27144 69 3S 0.50050 -1.09872 -3.18984 0.67143 0.12242 70 4PX 0.00807 -0.01454 0.05281 0.02707 0.00444 71 4PY -0.00552 -0.00510 -0.00124 -0.00203 -0.01715 72 4PZ -0.00544 -0.02830 -0.00694 -0.00317 0.00203 73 5PX -0.19031 -0.34968 -0.98550 -1.49232 -0.18662 74 5PY -0.13968 -0.18543 -0.08571 0.13674 -0.04647 75 5PZ 0.12596 1.18397 0.11273 0.32659 -0.09134 76 6PX 0.25480 -0.19276 0.38015 1.50069 -0.10583 77 6PY -0.15920 -0.11064 -0.09588 -0.20887 -0.20746 78 6PZ -0.08107 0.31114 -1.44478 -1.23364 -0.00819 79 7D 0 -0.02441 -0.07151 -0.02388 -0.03168 0.00170 80 7D+1 0.01492 0.06060 -0.00831 -0.04119 -0.00475 81 7D-1 -0.00042 0.02118 0.01937 -0.00303 -0.05670 82 7D+2 0.03190 0.06041 0.09046 0.10078 0.01044 83 7D-2 -0.00162 -0.00708 -0.02184 -0.00461 0.02350 84 8D 0 0.07673 0.23359 0.07762 0.09870 0.00116 85 8D+1 -0.03539 -0.21596 0.02057 0.18123 0.01994 86 8D-1 0.00037 -0.09344 -0.07593 0.01041 0.19180 87 8D+2 -0.09590 -0.22322 -0.30080 -0.36519 -0.03420 88 8D-2 -0.00593 0.02748 0.07776 0.01629 -0.09998 89 5 Cu 1S -0.10913 0.49609 -0.61235 0.91358 -0.12603 90 2S -0.23449 1.09830 -1.12049 1.86539 -0.26553 91 3S 0.48472 -1.22642 3.18101 -0.69144 0.11821 92 4PX 0.00871 0.02037 -0.02717 -0.01437 0.00039 93 4PY -0.00550 -0.00320 0.00247 0.00241 -0.01684 94 4PZ -0.00521 0.02394 0.04595 0.02311 -0.00406 95 5PX -0.19779 -1.20352 0.46506 0.92488 0.01114 96 5PY -0.13988 -0.23565 0.05106 -0.16560 -0.05084 97 5PZ 0.13497 -0.13286 -0.86057 -1.23379 0.20777 98 6PX 0.19706 -0.34871 -1.47136 -1.75209 -0.03127 99 6PY -0.15900 -0.10989 0.03238 0.17430 -0.17553 100 6PZ -0.19237 0.08340 -0.24779 0.87151 0.11126 101 7D 0 0.03901 0.10080 -0.06232 -0.05612 0.00375 102 7D+1 -0.01879 -0.02659 0.05306 0.08648 -0.00841 103 7D-1 0.00367 0.00376 -0.01801 -0.00891 0.00118 104 7D+2 -0.00378 -0.03724 -0.03963 -0.04961 0.00491 105 7D-2 -0.00149 -0.02723 0.02646 0.00003 0.06028 106 8D 0 -0.11280 -0.35991 0.21011 0.17923 -0.01277 107 8D+1 0.06515 0.08242 -0.16995 -0.32418 0.03477 108 8D-1 -0.00004 -0.00949 0.06052 0.03039 0.01529 109 8D+2 0.00969 0.11204 0.13083 0.20312 -0.01264 110 8D-2 0.00138 0.11230 -0.09984 0.00066 -0.21146 111 6 Cu 1S 0.07077 -0.15972 -0.00138 -0.01373 0.40511 112 2S 0.21030 -0.27439 -0.00164 -0.02856 0.85953 113 3S 0.91999 0.10138 0.00565 0.01038 -0.53278 114 4PX -0.00451 0.00365 -0.01420 0.00343 0.03814 115 4PY 0.02597 0.01562 -0.00026 -0.00028 -0.00716 116 4PZ 0.00216 -0.00238 -0.02173 0.00549 -0.02443 117 5PX 0.16847 -0.50791 -0.18156 0.00292 -1.29840 118 5PY -0.81924 0.12621 -0.01469 0.01307 0.16478 119 5PZ -0.08026 0.32907 -0.27167 -0.02032 0.83825 120 6PX -0.58200 -0.25504 -0.33363 0.44581 1.86755 121 6PY 0.26242 -0.02911 -0.00648 0.01813 -1.05080 122 6PZ 0.36848 0.18618 -0.48149 0.70231 -1.17719 123 7D 0 0.02641 0.00263 0.00881 0.05704 0.01540 124 7D+1 -0.02581 0.04140 -0.00712 -0.02977 0.11558 125 7D-1 0.00564 -0.02258 0.05534 -0.00766 0.01168 126 7D+2 0.06986 -0.03547 -0.00855 -0.03267 -0.07565 127 7D-2 -0.00408 0.03258 0.03606 -0.00738 -0.01631 128 8D 0 -0.08033 0.00366 -0.04024 -0.21762 -0.05916 129 8D+1 0.08829 -0.13013 0.02782 0.11408 -0.42840 130 8D-1 -0.01813 0.06049 -0.15157 0.01956 -0.03615 131 8D+2 -0.22156 0.13086 0.03280 0.12468 0.27753 132 8D-2 0.01345 -0.08505 -0.09810 0.02205 0.04894 133 7 Cu 1S -0.18082 -0.57926 -0.00648 0.00498 0.95591 134 2S -0.37006 -1.26196 -0.01395 0.00965 1.85086 135 3S 0.68952 -1.61777 -0.02158 -0.00313 -2.55243 136 4PX 0.00422 0.02311 -0.00514 0.00655 0.00357 137 4PY -0.00784 0.02721 -0.00010 0.00033 0.01684 138 4PZ -0.00248 -0.01562 -0.00864 0.00988 -0.00290 139 5PX -0.04648 -0.99467 0.17757 -0.01308 0.67747 140 5PY -0.00174 -1.36109 -0.00916 0.00593 -0.25885 141 5PZ 0.02802 0.69019 0.29794 -0.02233 -0.43529 142 6PX 0.13114 0.17237 -0.29204 -0.34836 -1.01181 143 6PY -0.00217 0.29680 -0.01188 -0.02440 0.27147 144 6PZ -0.08239 -0.11979 -0.45182 -0.54250 0.65349 145 7D 0 -0.00231 -0.03345 0.06121 -0.04805 -0.00715 146 7D+1 -0.01531 -0.02295 -0.02738 0.02255 0.05583 147 7D-1 0.00941 -0.09428 -0.08364 0.03937 0.00365 148 7D+2 0.01120 -0.04505 -0.03052 0.02524 -0.06056 149 7D-2 -0.01405 0.14138 -0.05437 0.02663 -0.00683 150 8D 0 0.00701 0.10798 -0.20241 0.15012 0.01248 151 8D+1 0.03792 0.07876 0.09017 -0.07134 -0.22037 152 8D-1 -0.02414 0.31127 0.28294 -0.10346 -0.01392 153 8D+2 -0.02598 0.14284 0.10076 -0.08025 0.21195 154 8D-2 0.03573 -0.46617 0.18334 -0.06989 0.02338 155 8 Cu 1S 0.09757 -0.70398 -0.00750 0.00347 -1.14120 156 2S 0.19054 -1.42442 -0.01534 0.00823 -2.19545 157 3S -0.78175 0.21681 -0.00817 0.02563 3.73208 158 4PX 0.00010 0.00632 -0.00343 0.00246 -0.00513 159 4PY -0.00346 -0.01409 -0.00040 0.00054 0.02394 160 4PZ 0.00012 -0.00360 -0.00552 0.00439 0.00251 161 5PX 0.12768 -0.55547 0.04951 0.06475 -0.80531 162 5PY 0.17592 0.83555 0.01702 -0.00840 -0.17125 163 5PZ -0.09040 0.33751 0.08899 0.07305 0.53170 164 6PX -0.32345 0.33395 -0.10577 -0.39781 1.06560 165 6PY -0.15251 -0.45432 -0.01806 -0.02095 0.41492 166 6PZ 0.21566 -0.21091 -0.15841 -0.61014 -0.71317 167 7D 0 -0.00483 -0.04317 0.02034 -0.01530 0.00360 168 7D+1 0.01710 -0.00304 -0.01397 0.01031 -0.07719 169 7D-1 -0.00165 0.04356 0.06553 -0.02424 0.02540 170 7D+2 -0.02339 -0.06609 -0.01750 0.01034 0.07790 171 7D-2 0.00059 -0.07503 0.04012 -0.01382 -0.03650 172 8D 0 0.01432 0.14009 -0.05973 0.04879 -0.00172 173 8D+1 -0.07080 0.03335 0.04219 -0.03198 0.30717 174 8D-1 0.00307 -0.13955 -0.21058 0.05333 -0.09636 175 8D+2 0.08722 0.19423 0.05325 -0.03107 -0.28760 176 8D-2 0.00137 0.23949 -0.12893 0.02824 0.14019 177 9 C 1S -0.02184 -0.00409 -0.00010 0.00000 0.00221 178 2S -0.10126 0.13380 0.00162 -0.00161 0.03536 179 3S -2.51231 -0.07544 -0.01310 -0.01370 -0.72761 180 4PX -0.07674 -0.01502 0.03130 -0.00165 0.05435 181 4PY 0.24087 0.10298 0.00406 -0.00023 0.00969 182 4PZ 0.04021 0.00571 0.04865 -0.00176 -0.03600 183 5PX -0.25472 -0.17320 -0.18238 -0.02720 -0.51588 184 5PY 0.76118 -0.15523 -0.00703 0.00942 0.08537 185 5PZ 0.13439 0.12201 -0.26929 -0.04401 0.33262 186 10 O 1S 0.08223 -0.00028 0.00027 0.00029 0.01015 187 2S -1.90351 -0.00165 -0.00793 -0.00919 -0.30926 188 3S 3.58591 0.02816 0.01693 0.02007 0.68808 189 4PX 0.02104 -0.04078 -0.04042 -0.00091 -0.04081 190 4PY -0.04762 0.01855 -0.00194 0.00011 -0.02618 191 4PZ -0.01217 0.02700 -0.06100 -0.00258 0.02791 192 5PX -0.37747 0.12029 0.12418 0.00659 0.11943 193 5PY 1.05038 0.01293 0.01100 0.00415 0.23419 194 5PZ 0.20814 -0.08216 0.19002 0.01768 -0.08732 191 192 193 194 V V V V EIGENVALUES -- 2.38276 3.04088 3.92431 10.25134 1 1 Cu 1S 0.42644 -0.02697 0.88125 -3.34797 2 2S 0.93345 -0.07247 1.48806 -5.41780 3 3S 2.38511 -1.17088 -5.37648 9.49332 4 4PX 0.01692 0.05472 0.01136 0.01069 5 4PY -0.09614 0.03915 -0.02527 -0.07179 6 4PZ -0.00777 -0.03681 -0.00644 -0.00466 7 5PX -0.30571 -1.57454 0.81145 -2.30961 8 5PY 3.08861 -0.65463 -2.53773 7.39188 9 5PZ 0.09473 1.04208 -0.44796 1.25991 10 6PX -0.64619 -0.58115 -0.34767 2.18746 11 6PY 0.14185 -0.65594 0.70544 0.03241 12 6PZ 0.42404 0.40197 0.20814 -1.43002 13 7D 0 0.02029 0.00440 0.00448 -0.03734 14 7D+1 0.00261 0.03294 0.01149 -0.00317 15 7D-1 0.02153 -0.02361 -0.00574 0.02687 16 7D+2 0.03352 -0.02419 -0.00348 -0.05859 17 7D-2 -0.02928 0.03672 0.00977 -0.04759 18 8D 0 -0.06003 -0.00509 -0.05181 0.29405 19 8D+1 -0.00692 -0.13006 -0.05339 0.04477 20 8D-1 -0.08614 0.08718 0.04600 -0.20102 21 8D+2 -0.10032 0.11602 -0.03521 0.44510 22 8D-2 0.12077 -0.13372 -0.08018 0.35822 23 2 Cu 1S -0.43623 1.04717 -0.31064 -0.50612 24 2S -0.88082 1.93288 -0.50928 -0.77410 25 3S -0.66003 -1.75077 -0.75042 -1.72907 26 4PX -0.01894 -0.02840 0.01604 0.03327 27 4PY 0.01711 0.00158 -0.00298 0.00935 28 4PZ -0.00314 -0.00505 0.00901 0.00932 29 5PX 1.01426 -0.57320 -0.02180 0.55293 30 5PY -0.08023 -0.20441 -0.37615 0.44162 31 5PZ 0.34048 -0.02563 -0.06506 0.05293 32 6PX -0.26669 -0.06907 0.18417 0.09056 33 6PY -0.16495 -0.35404 -0.78136 1.41297 34 6PZ -0.44143 -0.38794 0.28543 0.32194 35 7D 0 -0.06582 0.02167 -0.00128 -0.00395 36 7D+1 0.05340 0.01775 0.02312 0.00824 37 7D-1 -0.01927 -0.01191 0.00214 -0.00293 38 7D+2 0.03111 -0.00107 -0.00647 0.02033 39 7D-2 -0.02045 -0.01485 0.01722 0.00454 40 8D 0 0.25940 -0.09794 0.00748 0.03230 41 8D+1 -0.20023 -0.07184 -0.09289 -0.05041 42 8D-1 0.06783 0.04854 -0.00567 0.01309 43 8D+2 -0.10671 0.00591 0.03442 -0.13553 44 8D-2 0.05859 0.05775 -0.04924 -0.05017 45 3 Cu 1S -0.42095 1.04865 -0.30905 -0.50577 46 2S -0.84875 1.93533 -0.50612 -0.77357 47 3S -0.62182 -1.76353 -0.75236 -1.73412 48 4PX -0.00502 -0.00706 -0.00169 0.00473 49 4PY 0.01766 0.00267 -0.00376 0.00786 50 4PZ 0.01683 0.02802 -0.01821 -0.03453 51 5PX 0.08407 -0.20715 0.05989 0.16453 52 5PY -0.11907 -0.18619 -0.37165 0.42135 53 5PZ -1.01792 0.54162 0.06654 -0.54684 54 6PX 0.32493 0.34633 -0.16518 -0.30347 55 6PY -0.14148 -0.33267 -0.79546 1.39131 56 6PZ 0.43454 0.23733 -0.25236 -0.28207 57 7D 0 0.06945 0.00370 0.01157 0.02116 58 7D+1 -0.01710 0.02550 0.01755 -0.00471 59 7D-1 0.02870 0.01989 -0.01573 -0.00115 60 7D+2 -0.05192 0.00704 -0.01309 0.00570 61 7D-2 0.00578 0.00641 0.00503 0.00464 62 8D 0 -0.25812 -0.01141 -0.03950 -0.14125 63 8D+1 0.06807 -0.11056 -0.07189 0.03770 64 8D-1 -0.08817 -0.07868 0.04466 0.02878 65 8D+2 0.20925 -0.03479 0.05987 -0.03629 66 8D-2 -0.02397 -0.02796 -0.01446 -0.03267 67 4 Cu 1S -0.40880 -0.13328 -1.12150 -1.17661 68 2S -0.84323 -0.19725 -1.90340 -1.88647 69 3S -1.31628 2.41996 5.38739 0.56482 70 4PX 0.02045 0.00755 -0.04522 -0.05229 71 4PY 0.01483 0.00075 -0.02350 0.03672 72 4PZ 0.00059 -0.04953 -0.05434 -0.02962 73 5PX -1.14014 -0.41488 0.50868 -0.68049 74 5PY 0.31621 0.12328 -0.45363 1.08527 75 5PZ -0.22785 1.12988 0.66147 -0.11114 76 6PX 0.66683 1.12145 0.89852 -0.26350 77 6PY 0.42397 0.47620 -0.09433 -0.38885 78 6PZ -0.98244 -1.30309 1.32471 0.98864 79 7D 0 -0.06337 -0.02650 -0.00644 -0.00765 80 7D+1 0.02777 -0.02046 0.00853 0.00899 81 7D-1 0.00675 0.01604 -0.00776 0.00064 82 7D+2 0.02284 0.04008 0.00845 -0.00248 83 7D-2 0.00293 -0.00741 -0.00328 -0.01004 84 8D 0 0.25607 0.09901 0.01361 0.06568 85 8D+1 -0.11220 0.07332 -0.02896 -0.07551 86 8D-1 -0.00720 -0.06362 0.01721 0.02104 87 8D+2 -0.07656 -0.17171 -0.04337 -0.00049 88 8D-2 -0.00660 0.03352 -0.01180 0.10730 89 5 Cu 1S -0.38447 -0.13749 -1.12031 -1.17022 90 2S -0.79435 -0.20561 -1.90066 -1.87754 91 3S -1.29238 2.40748 5.35799 0.52928 92 4PX 0.00705 0.04789 0.03171 0.00466 93 4PY 0.01410 0.00285 -0.01916 0.03938 94 4PZ -0.01896 0.01316 0.06444 0.05762 95 5PX -0.24488 -1.18877 -0.37598 -0.20527 96 5PY 0.35258 0.08159 -0.50601 1.11080 97 5PZ 1.07745 -0.08117 -0.71136 0.62340 98 6PX 1.10803 1.60642 -0.84252 -0.98338 99 6PY 0.44352 0.49700 -0.16286 -0.44856 100 6PZ -0.21317 -0.51144 -1.34023 -0.13835 101 7D 0 0.04934 0.02242 0.01257 0.00529 102 7D+1 -0.02851 -0.04436 -0.00175 0.00202 103 7D-1 -0.00483 0.00123 0.00658 0.00932 104 7D+2 -0.04293 0.01279 -0.00346 -0.01060 105 7D-2 -0.00861 -0.01897 0.00537 -0.00515 106 8D 0 -0.18773 -0.10118 -0.05312 -0.05725 107 8D+1 0.11062 0.17144 0.00517 -0.00631 108 8D-1 0.00770 -0.01020 0.00117 -0.11011 109 8D+2 0.18460 -0.05951 -0.00381 0.07949 110 8D-2 0.01897 0.07609 -0.01997 0.02846 111 6 Cu 1S 1.36736 0.31084 -1.25073 -0.07142 112 2S 2.70460 0.53904 -2.07089 -0.16463 113 3S -0.27410 -1.44434 3.58488 -0.39670 114 4PX -0.00443 0.01883 0.03009 0.00447 115 4PY 0.02375 -0.03796 0.07081 -0.00621 116 4PZ 0.00213 -0.01097 -0.02181 -0.00265 117 5PX -0.37128 -0.69006 -0.01229 -0.04909 118 5PY -1.67792 0.83388 -0.74415 0.45797 119 5PZ 0.29783 0.41893 0.03307 0.01698 120 6PX -0.22741 0.97260 0.61793 -0.62268 121 6PY 0.82916 -0.44078 -0.81053 -0.65894 122 6PZ 0.12921 -0.61319 -0.37344 0.42898 123 7D 0 0.04296 -0.01228 0.01462 -0.00940 124 7D+1 0.01585 0.04269 0.00792 0.00876 125 7D-1 0.00658 0.01136 0.00322 -0.00240 126 7D+2 0.05876 -0.05797 0.01865 -0.02430 127 7D-2 -0.00274 -0.02013 -0.00242 0.00191 128 8D 0 -0.15890 0.05088 -0.05057 0.05083 129 8D+1 -0.07542 -0.17092 -0.01415 -0.03682 130 8D-1 -0.01880 -0.03983 -0.01015 0.01266 131 8D+2 -0.20080 0.23572 -0.07636 0.12192 132 8D-2 0.00149 0.07230 0.00662 -0.00998 133 7 Cu 1S -0.40351 -1.17840 -0.28039 -0.52409 134 2S -0.71497 -2.20127 -0.48544 -0.76754 135 3S 2.11596 1.06279 -2.21258 -1.46578 136 4PX -0.02020 -0.01315 -0.00514 -0.03249 137 4PY -0.00795 -0.00849 -0.00328 -0.00949 138 4PZ 0.01355 0.00882 0.00339 0.02140 139 5PX 0.06858 -0.87386 -0.00617 -0.39850 140 5PY 0.19280 -0.48059 -0.52853 -0.00357 141 5PZ -0.05213 0.58774 0.02164 0.26064 142 6PX -0.13159 -0.49578 0.07737 -0.26528 143 6PY 0.49825 0.60346 -0.76486 -0.35133 144 6PZ 0.05683 0.29558 -0.02530 0.18130 145 7D 0 0.01306 -0.01525 -0.00572 0.00815 146 7D+1 -0.00391 -0.03353 -0.00712 0.01133 147 7D-1 0.00151 -0.00580 0.01244 -0.00841 148 7D+2 0.02739 0.00247 -0.00190 0.00313 149 7D-2 0.00088 0.00613 -0.01978 0.01416 150 8D 0 -0.04968 0.06595 0.02802 -0.03750 151 8D+1 0.01750 0.15045 0.02399 -0.01863 152 8D-1 0.00138 0.03009 -0.04688 0.05088 153 8D+2 -0.10514 -0.01492 0.02072 -0.04277 154 8D-2 -0.01326 -0.03427 0.07558 -0.08415 155 8 Cu 1S 0.12304 -0.70794 -0.61250 -0.02642 156 2S 0.16828 -1.35551 -1.00104 -0.02478 157 3S -0.74541 0.02547 -1.76748 -1.61359 158 4PX 0.01448 -0.00148 -0.02566 0.00246 159 4PY -0.01504 -0.00325 0.02435 0.00063 160 4PZ -0.00873 0.00110 0.01574 -0.00161 161 5PX -0.37445 -0.62606 0.10760 -0.16932 162 5PY 0.24515 0.84162 0.35054 0.13563 163 5PZ 0.23457 0.37929 -0.07968 0.10615 164 6PX -0.32394 -0.30760 -0.37876 0.15078 165 6PY -0.30791 0.27854 0.66871 0.53367 166 6PZ 0.21354 0.19027 0.21256 -0.10918 167 7D 0 -0.00333 -0.02228 0.00166 0.01025 168 7D+1 -0.05501 -0.03170 0.02544 0.00477 169 7D-1 0.00781 0.00882 -0.00909 -0.00477 170 7D+2 0.04532 -0.00883 -0.02103 0.01301 171 7D-2 -0.01259 -0.01677 0.01386 0.00894 172 8D 0 0.00421 0.09126 0.00291 -0.05031 173 8D+1 0.18320 0.13954 -0.09805 -0.02085 174 8D-1 -0.03269 -0.04058 0.02781 0.02254 175 8D+2 -0.16364 0.02712 0.09632 -0.06620 176 8D-2 0.05037 0.07530 -0.04079 -0.04263 177 9 C 1S -0.00523 -0.00239 0.01182 -0.05301 178 2S -0.12910 -0.16755 0.32248 -1.04306 179 3S 1.86838 0.41149 -0.78867 4.76267 180 4PX 0.03645 -0.06700 0.01331 -0.02890 181 4PY -0.04758 -0.07100 -0.02549 0.15067 182 4PZ -0.02189 0.04581 -0.00779 0.01397 183 5PX -0.07168 0.64336 0.66666 -1.74391 184 5PY -0.36345 0.56406 -1.91233 4.26138 185 5PZ 0.06180 -0.43575 -0.36860 0.99582 186 10 O 1S -0.01268 -0.00023 -0.00097 -0.01146 187 2S 0.53829 -0.02150 0.48502 -0.53661 188 3S -1.30889 0.04733 -1.42971 1.89108 189 4PX -0.01722 0.08443 0.02551 -0.07177 190 4PY -0.01796 0.03316 -0.06195 0.19456 191 4PZ 0.01167 -0.05585 -0.01482 0.04098 192 5PX 0.19075 -0.33998 -0.00568 0.23495 193 5PY -0.29031 -0.15964 -0.01545 -0.51543 194 5PZ -0.11296 0.22568 0.00685 -0.14194 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.99533 2 2S -0.00251 0.27869 3 3S 0.03193 0.03305 0.63792 4 4PX 0.00052 0.00368 0.00755 2.00002 5 4PY -0.00350 -0.00963 0.01328 -0.00501 2.00992 6 4PZ -0.00023 -0.00206 -0.00531 -0.00115 0.00286 7 5PX -0.00847 -0.03040 -0.07825 0.02265 0.01215 8 5PY 0.02665 0.08366 0.31750 0.01013 0.00084 9 5PZ 0.00464 0.01702 0.04035 -0.00065 -0.00717 10 6PX 0.00836 0.00481 0.00948 -0.02166 -0.00136 11 6PY 0.00001 -0.03422 0.05319 -0.00165 -0.00167 12 6PZ -0.00547 -0.00201 -0.00835 0.00144 0.00032 13 7D 0 -0.00132 0.04005 0.08157 -0.00517 0.00990 14 7D+1 -0.00111 0.02089 0.17027 0.00193 0.00228 15 7D-1 0.00029 -0.02492 0.00975 0.00432 -0.00963 16 7D+2 -0.00126 0.04789 -0.01024 -0.01273 0.01390 17 7D-2 -0.00068 0.04462 -0.00247 0.00311 0.01684 18 8D 0 0.00079 0.01161 0.02791 -0.00140 0.00256 19 8D+1 0.00004 0.00418 0.05411 0.00014 0.00061 20 8D-1 -0.00065 -0.00809 0.00143 0.00124 -0.00235 21 8D+2 0.00124 0.01552 -0.00006 -0.00304 0.00358 22 8D-2 0.00113 0.01421 0.00214 0.00030 0.00413 23 2 Cu 1S -0.00241 -0.00640 -0.00222 -0.00312 -0.00319 24 2S -0.00418 0.10353 0.01349 -0.03417 -0.03612 25 3S -0.00538 0.02997 -0.13087 -0.03046 -0.01215 26 4PX 0.00219 0.01709 0.03577 0.00084 -0.00191 27 4PY 0.00034 0.01200 0.02414 0.00284 0.00146 28 4PZ 0.00021 0.00384 -0.00686 0.00050 -0.00070 29 5PX 0.00241 -0.01927 0.02337 0.00206 0.00581 30 5PY 0.00340 -0.02833 0.03098 0.00456 0.00384 31 5PZ 0.00050 -0.00368 0.01710 0.00048 0.00356 32 6PX -0.00008 0.00040 0.03128 0.00155 -0.00269 33 6PY 0.00545 0.01059 0.02630 -0.01397 -0.00099 34 6PZ 0.00074 -0.00414 0.02382 -0.00104 -0.00075 35 7D 0 -0.00024 -0.03644 -0.26676 0.01093 0.01135 36 7D+1 0.00113 0.00787 0.06672 -0.00693 -0.00484 37 7D-1 -0.00035 0.02083 0.00032 -0.00900 -0.00920 38 7D+2 -0.00106 -0.00904 -0.01254 0.00505 -0.00569 39 7D-2 -0.00085 0.05206 0.24783 -0.02612 -0.02296 40 8D 0 -0.00019 -0.01253 -0.09071 0.00238 0.00253 41 8D+1 0.00048 0.00184 0.02152 -0.00139 -0.00110 42 8D-1 -0.00011 0.00606 -0.00126 -0.00273 -0.00259 43 8D+2 -0.00068 -0.00310 -0.00440 0.00332 -0.00216 44 8D-2 -0.00022 0.01589 0.08095 -0.00530 -0.00536 45 3 Cu 1S -0.00241 -0.00640 -0.00231 -0.00100 -0.00308 46 2S -0.00420 0.10342 0.01362 -0.00007 -0.03450 47 3S -0.00546 0.03001 -0.13034 -0.00208 -0.01083 48 4PX 0.00069 0.00309 0.02008 0.00281 -0.00004 49 4PY 0.00026 0.01129 0.02326 0.00132 0.00147 50 4PZ -0.00209 -0.01771 -0.03108 0.00043 0.00204 51 5PX 0.00043 -0.00362 -0.00704 -0.00795 -0.00139 52 5PY 0.00329 -0.02754 0.02940 0.00044 0.00330 53 5PZ -0.00259 0.02034 -0.02983 -0.00411 -0.00702 54 6PX -0.00089 0.00372 -0.01016 0.00600 -0.00018 55 6PY 0.00541 0.01072 0.02428 -0.00211 -0.00028 56 6PZ -0.00050 0.00093 -0.03947 0.00302 0.00296 57 7D 0 -0.00007 0.01218 0.11909 -0.00342 -0.01192 58 7D+1 0.00099 -0.01317 -0.11923 -0.00546 0.00519 59 7D-1 0.00088 -0.05704 -0.23140 0.01029 0.02338 60 7D+2 -0.00126 -0.03187 -0.22039 0.00173 0.00505 61 7D-2 -0.00005 -0.00057 0.08096 0.01088 0.00034 62 8D 0 -0.00016 0.00346 0.03935 -0.00075 -0.00344 63 8D+1 0.00045 -0.00519 -0.04137 -0.00264 0.00142 64 8D-1 0.00021 -0.01740 -0.07519 0.00359 0.00565 65 8D+2 -0.00073 -0.01075 -0.07474 0.00065 0.00053 66 8D-2 -0.00001 -0.00002 0.02741 0.00496 0.00053 67 4 Cu 1S -0.00353 -0.00823 -0.00570 0.00169 -0.00148 68 2S -0.00513 0.07718 -0.00435 0.03374 -0.02223 69 3S -0.00863 -0.08401 -0.19145 0.00924 -0.00013 70 4PX -0.00127 -0.01371 -0.03171 0.00127 0.00329 71 4PY 0.00251 0.02937 0.01332 0.00238 -0.00267 72 4PZ 0.00011 -0.00365 -0.02087 -0.00151 0.00027 73 5PX -0.00401 0.00585 -0.03067 0.00194 -0.00932 74 5PY 0.00491 -0.04231 0.03728 -0.01143 0.01024 75 5PZ -0.00169 -0.00713 -0.02829 0.00177 -0.00018 76 6PX -0.00280 -0.01229 -0.06990 0.00162 0.00470 77 6PY -0.00298 -0.00607 0.02324 0.00156 -0.00036 78 6PZ 0.00095 -0.02862 0.02381 -0.00896 0.00033 79 7D 0 -0.00111 -0.03940 -0.21477 -0.01228 0.00842 80 7D+1 0.00032 0.02280 0.03588 0.00747 -0.00584 81 7D-1 0.00234 0.01637 -0.01534 -0.00530 -0.00015 82 7D+2 -0.00123 -0.02876 -0.06692 -0.01046 0.00060 83 7D-2 0.00177 -0.05362 -0.24882 -0.01175 0.02134 84 8D 0 -0.00029 -0.01259 -0.07375 -0.00331 0.00189 85 8D+1 -0.00001 0.00725 0.01227 0.00195 -0.00163 86 8D-1 0.00075 0.00651 -0.00523 -0.00097 -0.00096 87 8D+2 -0.00030 -0.00947 -0.02174 -0.00405 -0.00033 88 8D-2 0.00094 -0.01514 -0.08120 -0.00119 0.00543 89 5 Cu 1S -0.00350 -0.00819 -0.00579 0.00002 -0.00155 90 2S -0.00510 0.07685 -0.00495 0.00093 -0.02371 91 3S -0.00872 -0.08331 -0.19054 -0.00101 -0.00080 92 4PX -0.00069 -0.00312 0.00574 0.00480 0.00131 93 4PY 0.00253 0.02985 0.01521 0.00294 -0.00276 94 4PZ 0.00099 0.01261 0.03668 0.00059 -0.00294 95 5PX -0.00024 0.01012 0.01224 -0.01087 -0.00442 96 5PY 0.00512 -0.04199 0.03936 -0.00585 0.01081 97 5PZ 0.00416 -0.00043 0.03780 -0.00274 0.00810 98 6PX -0.00187 0.02119 -0.04964 0.01247 0.00176 99 6PY -0.00302 -0.00443 0.02334 0.01168 0.00000 100 6PZ 0.00231 0.02280 0.05219 -0.00331 -0.00456 101 7D 0 -0.00019 0.00051 0.01041 0.00031 -0.00379 102 7D+1 0.00009 0.00122 -0.09146 0.00176 0.00147 103 7D-1 -0.00264 0.03974 0.22145 -0.00044 -0.01982 104 7D+2 -0.00144 -0.05304 -0.21212 -0.00576 0.00949 105 7D-2 -0.00150 -0.03984 -0.10374 0.00979 0.00989 106 8D 0 -0.00006 0.00014 0.00472 0.00020 -0.00133 107 8D+1 -0.00004 0.00055 -0.03186 0.00125 0.00026 108 8D-1 -0.00120 0.01035 0.07223 -0.00012 -0.00466 109 8D+2 -0.00030 -0.01697 -0.07202 -0.00224 0.00196 110 8D-2 -0.00033 -0.01308 -0.03391 0.00422 0.00340 111 6 Cu 1S 0.00226 -0.00122 -0.01037 -0.00038 0.00259 112 2S -0.00004 -0.04244 -0.02538 -0.01732 -0.00375 113 3S -0.00281 -0.02523 0.02044 -0.01099 0.00640 114 4PX -0.00069 -0.01038 -0.00827 0.00275 0.00234 115 4PY -0.00225 0.01303 -0.00070 -0.00025 -0.00544 116 4PZ 0.00052 0.00629 0.00545 0.00149 -0.00118 117 5PX -0.00050 0.02283 0.01588 -0.00375 -0.00671 118 5PY 0.00345 -0.01790 0.03079 0.00301 0.00969 119 5PZ 0.00021 -0.01421 -0.01137 -0.00495 0.00368 120 6PX -0.00279 -0.01080 0.04108 0.00735 0.00094 121 6PY -0.00132 -0.01068 -0.08195 -0.00323 -0.00301 122 6PZ 0.00186 0.00732 -0.02403 -0.00178 -0.00034 123 7D 0 0.00118 0.00061 0.07894 0.00224 0.00235 124 7D+1 -0.00105 -0.00973 0.05728 0.00193 0.00201 125 7D-1 0.00015 0.00235 0.02154 -0.00108 0.00037 126 7D+2 0.00299 0.01005 0.08776 0.00094 0.00223 127 7D-2 -0.00002 -0.00333 -0.02019 -0.00369 -0.00045 128 8D 0 0.00077 0.00104 0.02772 0.00114 0.00184 129 8D+1 -0.00045 -0.00308 0.01913 0.00093 0.00070 130 8D-1 0.00013 0.00124 0.00745 -0.00024 0.00034 131 8D+2 0.00173 0.00468 0.03166 0.00038 0.00256 132 8D-2 -0.00005 -0.00166 -0.00689 -0.00181 -0.00032 133 7 Cu 1S -0.00256 -0.00569 -0.00655 0.00360 -0.00037 134 2S -0.00349 0.15330 -0.02777 0.04415 -0.01742 135 3S -0.00339 0.09950 -0.13542 0.02393 0.00553 136 4PX -0.00117 -0.01775 -0.04519 0.00133 0.00202 137 4PY -0.00043 -0.00104 0.00596 -0.00248 0.00078 138 4PZ 0.00077 0.01157 0.02911 0.00085 -0.00126 139 5PX -0.00265 0.03232 -0.03295 0.00174 -0.00235 140 5PY 0.00065 -0.00733 -0.00492 -0.00180 -0.00148 141 5PZ 0.00171 -0.02075 0.02156 -0.00822 0.00124 142 6PX -0.00054 -0.00591 -0.02314 -0.00143 0.00104 143 6PY -0.00073 0.01981 0.00423 0.00816 0.00437 144 6PZ 0.00037 0.00323 0.01512 0.00836 -0.00046 145 7D 0 0.00011 -0.00939 0.00097 0.00308 0.00000 146 7D+1 0.00088 -0.05020 -0.19211 -0.02866 0.00386 147 7D-1 0.00137 0.01545 0.03216 0.01044 0.00523 148 7D+2 -0.00041 0.03013 0.17673 0.01484 -0.00370 149 7D-2 -0.00207 -0.02480 -0.04769 -0.01029 -0.00779 150 8D 0 -0.00007 -0.00291 0.00136 0.00184 -0.00030 151 8D+1 -0.00013 -0.01737 -0.06358 -0.00630 0.00140 152 8D-1 0.00073 0.00381 0.01126 0.00337 0.00256 153 8D+2 0.00009 0.01083 0.06038 0.00205 -0.00183 154 8D-2 -0.00112 -0.00617 -0.01655 -0.00263 -0.00389 155 8 Cu 1S 0.00072 -0.00065 0.00121 -0.00071 0.00099 156 2S 0.00076 -0.09635 -0.00026 -0.00129 0.01935 157 3S 0.00228 0.01504 0.11358 0.00467 0.00481 158 4PX 0.00088 0.00588 -0.00853 0.00163 -0.00005 159 4PY -0.00118 0.00230 -0.01131 0.00189 -0.00092 160 4PZ -0.00053 -0.00387 0.00593 0.00083 0.00015 161 5PX -0.00001 -0.00549 0.00624 -0.00397 -0.00004 162 5PY -0.00115 -0.01771 -0.00739 -0.00360 0.00038 163 5PZ 0.00005 0.00411 -0.00394 -0.00416 -0.00028 164 6PX 0.00077 0.01355 0.05864 -0.00105 -0.00308 165 6PY 0.00049 -0.01713 0.00762 0.00001 0.00477 166 6PZ -0.00048 -0.00810 -0.03767 -0.00240 0.00164 167 7D 0 0.00019 0.00654 0.10100 -0.00153 -0.00066 168 7D+1 -0.00116 -0.01069 0.14712 -0.00161 -0.00044 169 7D-1 -0.00028 -0.00490 -0.00467 -0.00317 0.00080 170 7D+2 0.00134 0.02033 0.04210 0.00691 -0.00026 171 7D-2 0.00047 0.00876 0.02577 -0.00280 -0.00168 172 8D 0 -0.00022 0.00314 0.03609 -0.00014 -0.00097 173 8D+1 -0.00052 -0.00199 0.05090 -0.00048 -0.00076 174 8D-1 0.00006 -0.00291 -0.00154 -0.00091 0.00074 175 8D+2 0.00009 0.00691 0.01656 0.00279 -0.00077 176 8D-2 -0.00012 0.00499 0.00897 -0.00082 -0.00141 177 9 C 1S 0.00810 -0.04262 0.12393 0.00991 -0.02714 178 2S -0.01411 0.09306 -0.27161 -0.02131 0.06162 179 3S -0.00010 0.12631 -0.20712 -0.03675 0.08890 180 4PX 0.00278 -0.04804 0.05647 -0.00728 -0.02668 181 4PY -0.00795 0.12000 -0.15498 -0.02896 0.06275 182 4PZ -0.00158 0.02713 -0.03131 -0.00664 0.01447 183 5PX -0.00535 -0.01049 -0.00382 -0.01516 -0.00407 184 5PY 0.01298 0.01518 0.00116 -0.00565 -0.00443 185 5PZ 0.00305 0.00639 0.00256 -0.00048 0.00224 186 10 O 1S -0.00261 0.00305 0.00513 -0.00219 0.00614 187 2S 0.00580 -0.00871 0.00083 0.00537 -0.01510 188 3S 0.01518 0.00522 0.02989 0.00864 -0.02359 189 4PX 0.00006 0.02081 0.00627 -0.00375 0.01045 190 4PY 0.00046 -0.04969 -0.01748 0.01333 -0.03529 191 4PZ -0.00016 -0.01179 -0.00353 0.00296 -0.00529 192 5PX 0.00092 0.00606 0.00112 0.00580 0.00363 193 5PY -0.00185 -0.00586 -0.00226 0.00522 -0.00653 194 5PZ -0.00059 -0.00381 -0.00067 0.00101 -0.00178 6 7 8 9 10 6 4PZ 1.99863 7 5PX -0.00076 0.14277 8 5PY -0.00579 -0.03674 0.24664 9 5PZ 0.02290 -0.02921 0.01885 0.11429 10 6PX 0.00147 -0.00429 -0.01597 -0.00426 0.08501 11 6PY 0.00051 -0.01270 0.02743 0.00696 0.00031 12 6PZ -0.02053 -0.00422 0.00887 -0.00916 -0.03718 13 7D 0 0.00421 0.02405 -0.03903 -0.00160 -0.00093 14 7D+1 -0.00247 -0.03820 -0.02087 0.02479 -0.03252 15 7D-1 0.00829 -0.02615 0.02149 -0.09770 -0.01175 16 7D+2 0.00644 0.06819 -0.04668 -0.04268 -0.04397 17 7D-2 0.00436 -0.07030 -0.04457 -0.02742 0.05002 18 8D 0 0.00112 0.00766 -0.01337 -0.00156 0.00069 19 8D+1 -0.00039 -0.01254 -0.00773 0.00878 -0.01028 20 8D-1 0.00176 -0.00869 0.00726 -0.03194 -0.00457 21 8D+2 0.00152 0.02348 -0.01542 -0.01404 -0.01324 22 8D-2 0.00126 -0.02279 -0.01504 -0.00911 0.01874 23 2 Cu 1S -0.00018 -0.00257 0.00018 -0.00060 0.00061 24 2S -0.01392 0.08679 0.07163 0.03788 -0.05459 25 3S -0.01085 0.00455 -0.03114 0.03134 -0.03314 26 4PX -0.00034 0.00802 0.01097 0.00446 0.00266 27 4PY -0.00011 -0.00489 -0.00082 0.00332 -0.00586 28 4PZ 0.00332 0.00359 0.00467 -0.01195 0.00568 29 5PX 0.00018 0.01145 0.00165 -0.00037 0.00384 30 5PY 0.00096 0.01816 0.01444 -0.00569 -0.00089 31 5PZ -0.00965 0.00458 -0.00252 0.02271 0.00265 32 6PX 0.00105 0.00810 0.01803 0.00300 -0.00429 33 6PY -0.00350 -0.00004 0.00468 -0.00351 0.03781 34 6PZ 0.00678 -0.00911 0.00585 0.00033 0.00808 35 7D 0 0.00478 -0.05199 -0.09336 -0.00506 -0.04553 36 7D+1 0.00346 0.02775 0.04053 0.00903 -0.00885 37 7D-1 0.01199 0.06678 0.05937 -0.07696 0.08804 38 7D+2 0.00079 -0.06747 0.05455 -0.00482 -0.04167 39 7D-2 -0.00520 0.10763 0.17490 0.02249 -0.01962 40 8D 0 0.00159 -0.01750 -0.03225 -0.00242 -0.01501 41 8D+1 0.00187 0.00846 0.01322 0.00339 -0.00249 42 8D-1 0.00553 0.02254 0.01927 -0.02583 0.03003 43 8D+2 0.00027 -0.02126 0.01911 -0.00159 -0.01416 44 8D-2 -0.00075 0.03591 0.05643 0.00756 -0.00697 45 3 Cu 1S 0.00306 -0.00048 0.00022 0.00256 0.00054 46 2S 0.03849 -0.00151 0.06732 -0.09787 -0.03012 47 3S 0.03277 -0.02586 -0.03270 -0.01555 -0.02587 48 4PX 0.00147 -0.01148 -0.00032 -0.00522 0.00612 49 4PY -0.00250 -0.00549 -0.00140 0.00333 0.00746 50 4PZ 0.00132 -0.00368 -0.01170 0.00809 0.00117 51 5PX -0.00377 0.01879 0.00346 0.00833 -0.00636 52 5PY -0.00484 0.01285 0.01419 -0.01399 -0.00617 53 5PZ 0.00094 0.00263 -0.00054 0.01544 -0.00920 54 6PX 0.00047 0.00379 0.00148 -0.01112 -0.00729 55 6PY 0.01439 0.00314 0.00400 0.00121 0.02936 56 6PZ 0.00162 0.00154 -0.01879 0.00529 -0.00446 57 7D 0 0.00517 -0.00868 0.10347 0.00108 -0.00053 58 7D+1 -0.00235 0.00687 -0.04873 -0.01161 -0.01676 59 7D-1 -0.02652 -0.05717 -0.17594 0.12274 -0.01033 60 7D+2 -0.01280 -0.01766 -0.04007 0.08114 -0.04147 61 7D-2 0.00660 -0.08086 0.00850 -0.01262 -0.09819 62 8D 0 -0.00068 -0.00313 0.03507 -0.00025 -0.00021 63 8D+1 -0.00031 0.00210 -0.01751 -0.00273 -0.00537 64 8D-1 -0.00534 -0.01916 -0.05672 0.04092 -0.00344 65 8D+2 -0.00396 -0.00490 -0.01360 0.02649 -0.01417 66 8D-2 0.00160 -0.02716 0.00248 -0.00403 -0.03334 67 4 Cu 1S 0.00076 0.00418 -0.00281 0.00085 0.00280 68 2S 0.01463 -0.06793 0.01309 -0.04771 0.00255 69 3S 0.00523 0.08708 -0.12259 -0.01762 0.01478 70 4PX -0.00099 0.00946 -0.02656 0.00817 0.00749 71 4PY -0.00188 -0.01883 0.01542 0.00020 0.00885 72 4PZ 0.00453 0.01259 -0.01386 -0.01403 -0.00494 73 5PX 0.00307 0.01809 -0.00681 -0.00513 -0.00582 74 5PY 0.00050 0.01486 0.00620 -0.00415 0.00900 75 5PZ -0.01159 0.01409 -0.02030 0.02165 -0.00134 76 6PX -0.00790 0.03412 -0.02809 -0.00362 -0.01518 77 6PY -0.01193 0.00130 0.02575 0.00446 -0.03118 78 6PZ 0.00766 0.00264 -0.00848 0.02616 0.01606 79 7D 0 -0.00312 0.08830 -0.08882 -0.01383 -0.04199 80 7D+1 -0.00046 -0.01433 0.00674 -0.03296 0.00898 81 7D-1 0.00763 0.00847 -0.03463 -0.02045 -0.00354 82 7D+2 -0.00065 0.05322 -0.03062 0.02975 0.00663 83 7D-2 -0.01065 0.08201 -0.17385 0.02633 0.01817 84 8D 0 -0.00092 0.03001 -0.02978 -0.00493 -0.01485 85 8D+1 -0.00110 -0.00478 0.00315 -0.01144 0.00281 86 8D-1 0.00388 0.00263 -0.01124 -0.00623 -0.00173 87 8D+2 -0.00007 0.01636 -0.00920 0.01072 0.00244 88 8D-2 -0.00268 0.02691 -0.05538 0.00916 0.00661 89 5 Cu 1S -0.00177 0.00103 -0.00306 -0.00407 0.00047 90 2S -0.03570 0.01583 0.01668 0.08066 -0.02236 91 3S -0.01080 0.05511 -0.12375 -0.06623 0.00412 92 4PX 0.00010 -0.01762 0.00089 -0.00014 0.01940 93 4PY -0.00125 -0.00898 0.01730 0.01698 0.00152 94 4PZ 0.00106 -0.00443 0.02946 0.01117 -0.00103 95 5PX -0.00416 0.01701 0.01668 0.01352 -0.00750 96 5PY 0.00972 0.00990 0.00712 -0.01077 0.00321 97 5PZ 0.00074 -0.00624 0.01510 0.02182 0.00525 98 6PX -0.00408 0.02782 -0.00332 0.00017 -0.03037 99 6PY 0.00305 -0.00371 0.02620 -0.00272 -0.00876 100 6PZ -0.00356 -0.00693 0.02864 0.03106 0.00518 101 7D 0 0.00096 0.00092 -0.00980 -0.01339 0.01836 102 7D+1 0.00006 0.05221 -0.04315 -0.00647 -0.03530 103 7D-1 -0.01267 -0.01982 0.16939 0.06438 0.00045 104 7D+2 0.01704 0.02694 -0.09332 -0.09626 -0.01972 105 7D-2 0.00512 -0.01099 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7D-1 -0.00491 0.00208 0.01838 0.05098 0.00321 126 7D+2 -0.00107 0.00738 0.03030 -0.00287 0.01674 127 7D-2 -0.00126 0.04945 -0.02214 0.00329 -0.00251 128 8D 0 -0.00004 -0.00233 0.00770 -0.00292 0.00645 129 8D+1 -0.00090 -0.00428 0.00346 0.00387 0.01781 130 8D-1 -0.00215 0.00030 0.00661 0.01760 0.00060 131 8D+2 -0.00062 0.00324 0.01129 -0.00123 0.00547 132 8D-2 -0.00033 0.01750 -0.00794 0.00072 -0.00008 133 7 Cu 1S -0.00233 -0.00070 -0.00028 0.00046 -0.00017 134 2S -0.02811 -0.10886 0.02596 0.06988 0.01711 135 3S -0.01573 0.00512 -0.00902 -0.00311 0.03543 136 4PX 0.00070 -0.00269 -0.00503 -0.00756 0.00300 137 4PY 0.00167 0.01299 -0.00713 -0.00869 -0.00111 138 4PZ 0.00199 -0.00816 0.00303 -0.00935 0.00676 139 5PX -0.00820 0.01829 0.00678 0.00178 0.00143 140 5PY 0.00086 -0.01058 -0.00179 0.00767 -0.00018 141 5PZ -0.00568 0.00237 -0.00368 0.01993 -0.00386 142 6PX 0.00860 0.00564 -0.01252 -0.00291 0.01032 143 6PY -0.00506 0.00663 0.00627 -0.00451 -0.02012 144 6PZ 0.00643 -0.00361 0.00805 0.00263 -0.00637 145 7D 0 0.01109 -0.00635 0.00850 -0.05889 0.02211 146 7D+1 0.01149 0.16204 -0.06629 -0.06734 0.00714 147 7D-1 -0.00078 -0.08938 -0.02619 -0.01446 -0.01731 148 7D+2 -0.01747 -0.07854 0.07502 0.08966 0.07759 149 7D-2 0.01043 0.06724 0.03853 -0.08995 -0.00217 150 8D 0 0.00423 -0.00259 0.00280 -0.01958 0.00746 151 8D+1 0.00114 0.05516 -0.02267 -0.02303 0.00202 152 8D-1 0.00042 -0.02850 -0.00927 -0.00592 -0.00568 153 8D+2 -0.00457 -0.02751 0.02542 0.03090 0.02657 154 8D-2 0.00337 0.02009 0.01366 -0.02866 -0.00077 155 8 Cu 1S 0.00043 0.00008 0.00050 -0.00007 -0.00100 156 2S 0.00027 0.01398 -0.08090 -0.00657 0.00585 157 3S -0.00309 -0.03255 0.03680 0.01978 -0.05300 158 4PX 0.00088 -0.00361 0.00607 -0.00276 0.00851 159 4PY -0.00109 -0.00402 -0.00827 0.00259 -0.00712 160 4PZ 0.00246 -0.00246 -0.00387 -0.00589 -0.00702 161 5PX -0.00424 0.01456 -0.00511 0.01133 -0.01478 162 5PY 0.00193 0.01281 0.00106 -0.00723 0.01016 163 5PZ -0.00781 0.01079 0.00420 0.02462 0.00545 164 6PX -0.00234 -0.01741 0.03216 0.00770 -0.00982 165 6PY -0.00032 0.00796 -0.01177 -0.00489 0.00448 166 6PZ -0.00328 0.00841 -0.02023 -0.00870 0.00192 167 7D 0 -0.00502 -0.02131 0.05202 0.02570 0.01963 168 7D+1 0.00460 -0.01310 0.07219 -0.00200 -0.04918 169 7D-1 -0.00604 0.01039 -0.01391 0.01111 0.00251 170 7D+2 -0.00045 -0.04295 0.02220 0.01816 0.00316 171 7D-2 -0.00308 -0.00433 0.03176 0.01243 -0.02255 172 8D 0 -0.00182 -0.00808 0.01921 0.00845 0.00707 173 8D+1 0.00147 -0.00441 0.02649 -0.00033 -0.01656 174 8D-1 -0.00185 0.00372 -0.00588 0.00299 0.00111 175 8D+2 -0.00050 -0.01500 0.00837 0.00690 0.00190 176 8D-2 -0.00090 -0.00251 0.01276 0.00441 -0.00773 177 9 C 1S -0.00556 -0.01080 0.03847 0.00573 0.00226 178 2S 0.01184 0.04042 -0.11963 -0.02226 -0.01609 179 3S 0.02105 0.03074 -0.10445 -0.01656 0.01363 180 4PX -0.00678 0.02596 0.05434 0.01439 0.04065 181 4PY 0.01611 0.06706 -0.12727 -0.03780 0.09872 182 4PZ -0.01523 0.01372 -0.02883 0.04286 0.00253 183 5PX -0.00054 0.01037 -0.00413 0.00457 0.00437 184 5PY 0.00329 0.00073 0.00234 0.00010 0.00218 185 5PZ -0.01596 0.00440 0.00328 0.01426 -0.00173 186 10 O 1S 0.00122 -0.00370 0.00605 0.00221 -0.02603 187 2S -0.00300 0.00475 -0.00511 -0.00295 0.04914 188 3S -0.00481 0.01248 -0.01545 -0.00773 0.07935 189 4PX 0.00318 -0.02962 -0.03346 -0.01088 0.17911 190 4PY -0.00748 -0.04730 0.06773 0.02701 -0.05626 191 4PZ -0.00011 -0.01032 0.01782 -0.04181 -0.03833 192 5PX 0.00110 -0.02252 -0.00933 -0.00464 0.06608 193 5PY -0.00292 -0.01468 0.01451 0.00800 -0.00332 194 5PZ 0.00709 -0.00450 0.00461 -0.02738 -0.01111 11 12 13 14 15 11 6PY 0.03172 12 6PZ -0.00040 0.05187 13 7D 0 -0.00895 0.05375 1.51706 14 7D+1 0.02080 -0.00837 0.01166 1.51935 15 7D-1 0.00626 0.04489 -0.01596 0.02073 1.46247 16 7D+2 -0.03684 -0.00308 -0.01032 0.01677 0.00183 17 7D-2 -0.00959 -0.01013 -0.01147 -0.00725 -0.00548 18 8D 0 -0.00303 0.01700 0.47490 0.00086 -0.00200 19 8D+1 0.00704 -0.00306 0.00082 0.47561 0.00136 20 8D-1 0.00227 0.01624 -0.00247 0.00176 0.47081 21 8D+2 -0.01243 -0.00182 0.00072 -0.00004 -0.00048 22 8D-2 -0.00344 -0.00411 -0.00023 -0.00008 -0.00326 23 2 Cu 1S 0.00076 -0.00035 -0.00084 -0.00007 -0.00077 24 2S -0.00371 0.00865 -0.03317 0.00975 0.01597 25 3S -0.01613 0.01368 -0.17778 0.02639 0.02950 26 4PX 0.00357 -0.00027 -0.00860 0.00494 0.00746 27 4PY 0.00866 -0.01073 -0.00779 0.00717 0.00178 28 4PZ -0.00096 0.00958 -0.00705 -0.00973 -0.00540 29 5PX 0.00105 -0.00479 0.04956 -0.01716 -0.02520 30 5PY 0.00290 0.00554 0.03265 -0.02548 -0.00968 31 5PZ 0.00387 -0.00975 0.03250 0.02497 -0.00931 32 6PX 0.00390 -0.00225 0.02916 -0.00083 0.00276 33 6PY -0.00563 -0.01555 -0.00543 -0.00428 -0.01037 34 6PZ 0.00359 -0.00442 -0.01272 0.00849 -0.00537 35 7D 0 -0.03370 0.03355 -0.01772 0.01919 0.01168 36 7D+1 0.00747 -0.00711 0.01721 0.01947 0.03029 37 7D-1 0.00722 -0.05921 0.00468 0.02444 0.00972 38 7D+2 -0.01879 0.00483 0.00387 0.00271 -0.01630 39 7D-2 -0.01957 0.02605 0.00341 -0.01253 -0.00686 40 8D 0 -0.01150 0.01144 -0.00495 0.00477 0.00271 41 8D+1 0.00243 -0.00244 0.00252 0.00344 0.00836 42 8D-1 0.00240 -0.02003 -0.00148 0.00197 0.00071 43 8D+2 -0.00611 0.00183 0.00043 -0.00062 -0.00381 44 8D-2 -0.00631 0.00877 0.00157 -0.00226 -0.00097 45 3 Cu 1S 0.00075 -0.00044 0.00161 -0.00143 0.00129 46 2S -0.00239 0.04662 0.02405 -0.01751 -0.02582 47 3S -0.01568 0.02582 0.11269 -0.11436 -0.12173 48 4PX 0.00257 0.00700 0.00197 0.01187 -0.00371 49 4PY 0.00927 0.00976 0.01787 -0.00459 -0.01413 50 4PZ -0.00299 0.00550 -0.00098 0.00405 0.01938 51 5PX -0.00350 -0.00188 -0.00634 -0.03179 0.01298 52 5PY 0.00242 -0.00158 -0.06461 0.01994 0.03712 53 5PZ -0.00292 0.00104 0.02702 -0.03192 -0.08795 54 6PX -0.00137 0.00797 -0.02190 0.01484 0.01155 55 6PY -0.00625 -0.02767 -0.01106 -0.00097 -0.02673 56 6PZ -0.00494 -0.00052 0.01689 -0.02164 -0.00832 57 7D 0 -0.00022 0.02443 0.02824 0.00416 0.01210 58 7D+1 -0.00949 0.00954 0.00412 0.02510 -0.00924 59 7D-1 0.01347 0.01962 0.02618 -0.01060 -0.02841 60 7D+2 -0.03751 0.03489 0.03694 -0.01835 0.00101 61 7D-2 -0.01751 0.05783 -0.00740 -0.02466 0.00347 62 8D 0 0.00008 0.00808 0.00425 -0.00004 0.00152 63 8D+1 -0.00345 0.00269 0.00147 0.00462 -0.00247 64 8D-1 0.00429 0.00640 0.00735 -0.00207 -0.01036 65 8D+2 -0.01259 0.01167 0.00776 -0.00440 -0.00136 66 8D-2 -0.00576 0.01986 -0.00028 -0.00146 0.00123 67 4 Cu 1S -0.00053 0.00072 -0.00085 0.00209 -0.00003 68 2S -0.00153 0.02569 -0.03653 0.03505 0.00043 69 3S -0.03782 0.00274 -0.09872 0.07510 -0.01736 70 4PX -0.00168 -0.00617 0.00554 -0.00354 0.00547 71 4PY 0.00465 0.00264 -0.01075 0.00809 -0.00268 72 4PZ -0.00553 0.01698 0.00561 0.00636 -0.00440 73 5PX -0.00748 0.00629 -0.03058 0.01440 -0.01646 74 5PY -0.00134 0.00041 0.02296 -0.05866 0.01489 75 5PZ -0.00399 -0.00558 -0.01363 -0.01349 -0.01587 76 6PX -0.01066 0.01196 -0.02706 -0.00468 0.02539 77 6PY 0.00259 -0.00524 -0.02472 0.00445 -0.05407 78 6PZ 0.00382 -0.02152 0.02194 0.01019 -0.04394 79 7D 0 -0.03080 0.02598 -0.01296 0.01716 -0.01901 80 7D+1 -0.02028 0.00913 0.01457 0.00715 -0.02537 81 7D-1 0.00471 0.02769 -0.02702 -0.02177 0.01530 82 7D+2 -0.01815 -0.01307 0.00317 0.00880 0.00363 83 7D-2 0.00273 -0.00393 0.00545 0.01329 -0.01170 84 8D 0 -0.01063 0.00905 -0.00474 0.00361 -0.00551 85 8D+1 -0.00666 0.00318 0.00253 -0.00023 -0.00722 86 8D-1 0.00107 0.00931 -0.00677 -0.00504 0.00276 87 8D+2 -0.00588 -0.00424 0.00019 0.00045 0.00013 88 8D-2 0.00088 -0.00150 0.00067 0.00222 -0.00325 89 5 Cu 1S -0.00067 -0.00278 0.00284 0.00026 -0.00128 90 2S -0.00291 -0.01268 0.02748 0.00043 0.03844 91 3S -0.03827 -0.01218 0.09211 -0.02931 0.13387 92 4PX 0.00487 0.00047 -0.00066 -0.00786 -0.00447 93 4PY 0.00458 -0.00915 0.00601 -0.00199 0.01888 94 4PZ 0.00378 0.00519 -0.00674 -0.00065 0.01509 95 5PX 0.00031 -0.00191 0.01240 0.01272 0.01111 96 5PY -0.00122 -0.00851 -0.04753 -0.01724 -0.06644 97 5PZ 0.00850 -0.00407 0.00299 0.01444 -0.07263 98 6PX -0.00833 0.00881 0.02882 -0.03736 -0.02537 99 6PY 0.00384 0.03020 0.02963 -0.03003 0.08316 100 6PZ 0.00780 -0.00779 -0.02385 0.02093 -0.00924 101 7D 0 -0.01805 -0.01623 0.03271 -0.00304 0.00012 102 7D+1 -0.02685 0.01110 0.00239 0.00790 0.00477 103 7D-1 -0.00702 0.01721 0.00578 0.00016 -0.02825 104 7D+2 -0.02421 0.02428 0.03163 -0.01056 0.00229 105 7D-2 -0.00488 0.00292 0.01045 0.03343 0.00162 106 8D 0 -0.00577 -0.00572 0.00487 -0.00200 0.00065 107 8D+1 -0.00920 0.00431 0.00102 -0.00015 0.00124 108 8D-1 -0.00212 0.00594 0.00227 0.00061 -0.00938 109 8D+2 -0.00830 0.00839 0.00580 -0.00288 0.00062 110 8D-2 -0.00122 0.00039 0.00244 0.00734 0.00088 111 6 Cu 1S 0.00032 -0.00080 0.00195 -0.00111 0.00038 112 2S 0.00285 0.01364 0.00245 -0.00775 -0.00258 113 3S 0.04281 -0.03432 0.06319 0.04573 -0.01069 114 4PX -0.00112 -0.00330 0.00240 0.00209 -0.00177 115 4PY -0.00098 0.00251 -0.00492 0.00082 0.00170 116 4PZ 0.00110 0.01194 -0.00281 -0.00062 0.00016 117 5PX -0.00372 0.00833 -0.00563 -0.00574 0.00608 118 5PY -0.01055 -0.00343 -0.00041 -0.01559 -0.00296 119 5PZ 0.00227 -0.01960 0.01076 0.00167 -0.02529 120 6PX 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159 4PY 0.00084 0.00442 -0.00179 -0.00027 0.00114 160 4PZ -0.00375 0.00220 -0.00036 0.00026 0.00202 161 5PX -0.00070 0.00586 0.00705 0.00291 0.00181 162 5PY -0.00264 -0.00675 -0.00688 -0.01898 0.00028 163 5PZ 0.00032 -0.00942 0.00363 -0.00517 -0.00593 164 6PX 0.00002 0.00202 0.00633 0.01573 -0.01983 165 6PY -0.00406 -0.00301 0.01613 0.00925 -0.00007 166 6PZ -0.00007 -0.00782 -0.00580 -0.00772 -0.03336 167 7D 0 0.01560 0.04651 -0.00342 -0.00201 0.00638 168 7D+1 -0.00434 0.00181 -0.00121 0.00185 -0.00182 169 7D-1 0.00491 -0.01919 0.01010 -0.00465 -0.00043 170 7D+2 0.02763 -0.03700 -0.00465 -0.00475 0.00453 171 7D-2 -0.00552 0.00098 -0.00084 -0.00111 0.00318 172 8D 0 0.00545 0.01532 -0.00162 -0.00098 0.00284 173 8D+1 -0.00127 0.00061 -0.00092 0.00078 -0.00005 174 8D-1 0.00156 -0.00645 0.00336 -0.00120 0.00008 175 8D+2 0.00947 -0.01300 -0.00193 -0.00224 0.00279 176 8D-2 -0.00167 0.00053 -0.00168 -0.00035 0.00218 177 9 C 1S 0.02267 -0.00227 0.00091 0.00075 -0.00025 178 2S -0.03609 0.01169 0.00172 0.00302 0.00128 179 3S -0.06021 -0.00676 0.04950 -0.00995 -0.05611 180 4PX 0.05075 0.00434 0.00661 -0.02671 -0.02658 181 4PY -0.07342 -0.05955 -0.00628 -0.02327 0.03097 182 4PZ -0.02854 0.04948 -0.04986 0.04945 -0.14705 183 5PX 0.00454 -0.00184 -0.00010 -0.01149 -0.00397 184 5PY -0.00139 -0.00132 0.01094 -0.00833 0.00487 185 5PZ -0.00283 0.00299 -0.02418 0.02366 -0.07431 186 10 O 1S 0.02150 0.01603 0.00404 0.00100 -0.00286 187 2S -0.03869 -0.03031 -0.01015 -0.00299 0.00676 188 3S -0.05400 -0.04935 -0.03422 -0.00532 0.02666 189 4PX 0.01468 -0.04080 0.00385 0.02678 0.01626 190 4PY 0.09897 0.03712 -0.02226 0.01393 -0.00920 191 4PZ -0.00908 0.14221 0.04180 -0.04740 0.13858 192 5PX 0.00953 -0.01151 0.00415 0.01926 0.00810 193 5PY 0.02720 0.00292 -0.02180 0.01041 -0.00120 194 5PZ -0.00547 0.05627 0.02766 -0.03308 0.09942 16 17 18 19 20 16 7D+2 1.48025 17 7D-2 0.02101 1.46881 18 8D 0 0.00061 0.00022 0.14927 19 8D+1 -0.00018 -0.00008 -0.00053 0.14920 20 8D-1 -0.00015 -0.00322 0.00003 -0.00117 0.15192 21 8D+2 0.47484 0.00302 0.00197 -0.00164 -0.00066 22 8D-2 0.00321 0.47409 0.00153 0.00078 -0.00184 23 2 Cu 1S 0.00211 -0.00094 -0.00022 0.00018 -0.00060 24 2S 0.01018 0.02187 -0.01234 0.00189 0.00428 25 3S 0.05619 0.12088 -0.05997 0.00893 0.00731 26 4PX -0.00784 0.01674 -0.00158 0.00043 0.00207 27 4PY 0.01388 0.01688 -0.00090 0.00078 -0.00031 28 4PZ 0.00271 0.00598 -0.00198 -0.00386 -0.00203 29 5PX 0.00703 -0.08050 0.01667 -0.00541 -0.00756 30 5PY -0.05193 -0.04504 0.01022 -0.00779 -0.00299 31 5PZ -0.01141 -0.01842 0.00979 0.00847 -0.00393 32 6PX -0.02078 -0.01628 0.00920 -0.00072 0.00093 33 6PY -0.01633 0.03223 -0.00089 -0.00135 -0.00421 34 6PZ 0.00593 0.00927 -0.00463 0.00300 -0.00205 35 7D 0 0.00672 0.00565 -0.00347 0.00378 0.00292 36 7D+1 0.00024 -0.01126 0.00147 0.00190 0.00609 37 7D-1 -0.01918 -0.01324 -0.00183 -0.00001 -0.00024 38 7D+2 0.05809 0.00033 0.00214 -0.00138 -0.00526 39 7D-2 -0.01783 -0.02987 0.00019 -0.00160 -0.00164 40 8D 0 0.00152 0.00253 -0.00081 0.00078 0.00063 41 8D+1 -0.00061 -0.00267 -0.00057 -0.00031 0.00147 42 8D-1 -0.00461 -0.00376 -0.00155 -0.00197 -0.00088 43 8D+2 0.01117 0.00201 0.00032 -0.00093 -0.00123 44 8D-2 -0.00512 -0.01105 0.00018 0.00009 -0.00009 45 3 Cu 1S 0.00057 0.00030 0.00081 -0.00039 0.00036 46 2S -0.02021 -0.00780 0.00852 -0.00836 -0.00488 47 3S -0.10104 0.01058 0.03716 -0.03840 -0.03768 48 4PX -0.00464 -0.00665 0.00043 0.00424 -0.00050 49 4PY 0.00057 0.00469 0.00416 -0.00159 -0.00014 50 4PZ 0.01075 -0.00235 0.00145 0.00135 0.00316 51 5PX 0.01152 -0.00536 -0.00221 -0.00998 0.00401 52 5PY -0.00023 -0.00824 -0.02006 0.00629 0.01203 53 5PZ -0.04182 0.00473 0.00812 -0.01047 -0.02835 54 6PX 0.01249 -0.01080 -0.00785 0.00496 0.00390 55 6PY -0.01171 0.02174 -0.00304 -0.00006 -0.01007 56 6PZ -0.00407 0.00256 0.00584 -0.00669 -0.00263 57 7D 0 0.03233 -0.00652 0.00193 -0.00021 0.00077 58 7D+1 -0.01853 -0.03342 0.00087 0.00318 -0.00267 59 7D-1 0.01293 0.01038 0.00586 -0.00069 -0.00581 60 7D+2 0.00512 0.01301 0.00614 -0.00312 -0.00009 61 7D-2 0.01275 0.00960 0.00196 -0.00065 0.00091 62 8D 0 0.00617 -0.00210 -0.00107 -0.00054 -0.00056 63 8D+1 -0.00500 -0.00864 0.00037 -0.00009 -0.00073 64 8D-1 0.00338 0.00402 0.00153 0.00022 -0.00223 65 8D+2 0.00030 0.00429 0.00062 -0.00049 -0.00060 66 8D-2 0.00338 0.00055 0.00135 0.00193 0.00030 67 4 Cu 1S 0.00161 0.00166 -0.00015 0.00074 -0.00002 68 2S -0.00191 -0.04201 -0.01232 0.01047 0.00216 69 3S 0.03981 -0.13607 -0.03412 0.02583 -0.00562 70 4PX 0.01119 0.01632 0.00056 -0.00088 0.00157 71 4PY -0.00013 -0.01892 -0.00214 0.00224 0.00021 72 4PZ 0.00022 0.00573 0.00225 0.00272 -0.00196 73 5PX -0.01061 -0.07405 -0.01080 0.00448 -0.00470 74 5PY -0.01316 0.05948 0.00759 -0.01910 0.00493 75 5PZ -0.00484 -0.01917 -0.00536 -0.00352 -0.00627 76 6PX 0.03946 -0.00426 -0.00943 -0.00113 0.00813 77 6PY 0.03734 -0.06668 -0.00884 0.00102 -0.01754 78 6PZ -0.02415 -0.00678 0.00770 0.00351 -0.01510 79 7D 0 0.00420 0.00499 -0.00329 0.00366 -0.00490 80 7D+1 0.01419 0.01225 0.00142 -0.00073 -0.00602 81 7D-1 -0.00048 -0.02031 -0.00531 -0.00277 0.00202 82 7D+2 0.05059 0.00559 0.00024 -0.00055 0.00099 83 7D-2 -0.00426 -0.02333 0.00152 0.00330 -0.00203 84 8D 0 0.00061 0.00156 -0.00122 0.00055 -0.00136 85 8D+1 0.00358 0.00300 -0.00029 -0.00105 -0.00163 86 8D-1 -0.00100 -0.00524 -0.00111 -0.00022 -0.00008 87 8D+2 0.00894 0.00097 -0.00025 -0.00093 -0.00004 88 8D-2 -0.00152 -0.00847 0.00012 0.00037 -0.00045 89 5 Cu 1S -0.00044 0.00070 0.00117 0.00010 -0.00080 90 2S -0.04095 -0.01964 0.00647 0.00043 0.01096 91 3S -0.07948 -0.04524 0.03119 -0.00980 0.04386 92 4PX 0.00394 -0.00509 -0.00004 -0.00361 -0.00093 93 4PY -0.01174 -0.00628 0.00246 -0.00042 0.00297 94 4PZ -0.01144 -0.00448 -0.00253 0.00002 0.00317 95 5PX -0.00720 -0.01255 0.00426 0.00348 0.00355 96 5PY 0.03431 0.01170 -0.01516 -0.00569 -0.02217 97 5PZ 0.03496 0.01307 0.00053 0.00534 -0.02386 98 6PX 0.00775 -0.04610 0.01044 -0.01309 -0.00755 99 6PY -0.00308 0.02000 0.00933 -0.01051 0.02838 100 6PZ -0.00387 0.00728 -0.00885 0.00720 -0.00365 101 7D 0 0.03286 0.01353 0.00265 -0.00211 -0.00083 102 7D+1 -0.01101 0.03017 0.00058 0.00042 0.00162 103 7D-1 0.01113 0.01053 -0.00024 -0.00094 -0.00703 104 7D+2 -0.00010 0.00073 0.00512 -0.00176 -0.00154 105 7D-2 0.00756 0.02431 0.00159 0.00582 -0.00043 106 8D 0 0.00694 0.00390 -0.00102 -0.00101 -0.00012 107 8D+1 -0.00284 0.00835 0.00029 -0.00076 0.00048 108 8D-1 0.00325 0.00315 0.00007 -0.00011 -0.00233 109 8D+2 -0.00201 0.00071 0.00018 -0.00037 -0.00057 110 8D-2 0.00229 0.00499 0.00021 0.00073 -0.00003 111 6 Cu 1S 0.00440 -0.00024 0.00081 -0.00050 0.00034 112 2S 0.01086 0.00433 0.00078 -0.00281 0.00053 113 3S 0.06764 0.02694 0.01949 0.01421 -0.00259 114 4PX 0.00396 0.00229 0.00089 0.00078 -0.00051 115 4PY -0.00894 -0.00347 -0.00298 0.00030 0.00022 116 4PZ -0.00142 -0.00193 -0.00058 -0.00050 0.00094 117 5PX -0.01073 -0.03218 -0.00162 -0.00144 0.00192 118 5PY 0.01229 0.00344 0.00025 -0.00487 -0.00156 119 5PZ 0.00388 0.00663 0.00239 0.00080 -0.00925 120 6PX 0.02611 -0.03326 0.00266 0.00906 0.00374 121 6PY -0.03594 0.00213 -0.01151 -0.00706 -0.00164 122 6PZ 0.00021 0.00783 -0.01026 -0.00072 -0.00981 123 7D 0 -0.00388 0.00144 -0.00002 -0.00051 -0.00047 124 7D+1 0.00947 0.00255 0.00034 -0.00344 -0.00018 125 7D-1 -0.00750 -0.00064 -0.00147 0.00155 0.00956 126 7D+2 -0.01888 -0.00143 0.00116 0.00154 -0.00046 127 7D-2 0.00939 0.02284 -0.00016 -0.00194 0.00039 128 8D 0 0.00163 -0.00029 0.00050 -0.00018 0.00003 129 8D+1 0.00321 0.00020 0.00013 -0.00124 0.00003 130 8D-1 -0.00179 -0.00011 -0.00060 0.00045 0.00417 131 8D+2 -0.00182 -0.00140 0.00139 0.00049 0.00011 132 8D-2 0.00289 0.01042 -0.00013 -0.00045 0.00018 133 7 Cu 1S 0.00085 0.00300 0.00040 -0.00043 -0.00055 134 2S 0.01483 0.00138 -0.00598 -0.01473 -0.00106 135 3S 0.07196 0.04710 -0.01810 -0.06435 -0.01137 136 4PX -0.00930 0.00573 -0.00164 0.00282 0.00003 137 4PY 0.00674 0.01325 0.00037 0.00000 -0.00337 138 4PZ 0.01510 -0.00336 -0.00408 0.00079 0.00000 139 5PX 0.03857 -0.00781 0.00204 -0.02948 -0.00194 140 5PY -0.01175 -0.03516 -0.00054 0.00313 0.00709 141 5PZ -0.04914 -0.00511 0.01200 0.01250 -0.00452 142 6PX -0.00859 0.02163 -0.00341 -0.00452 -0.00338 143 6PY 0.04068 0.00153 0.00498 -0.00612 0.00046 144 6PZ 0.00283 -0.00899 0.00274 0.00270 0.00494 145 7D 0 -0.02094 0.00925 0.00340 -0.00248 0.00025 146 7D+1 0.01914 -0.00440 -0.00325 -0.00333 -0.00054 147 7D-1 -0.01105 -0.03582 -0.00489 0.00161 0.00122 148 7D+2 -0.00146 0.01214 -0.00125 0.00386 -0.00197 149 7D-2 0.02137 0.04067 0.00148 0.00078 -0.00701 150 8D 0 -0.00309 0.00139 -0.00046 0.00039 0.00035 151 8D+1 0.00632 -0.00170 0.00042 -0.00123 -0.00007 152 8D-1 -0.00198 -0.00733 -0.00206 0.00101 0.00001 153 8D+2 -0.00300 0.00152 0.00065 0.00088 -0.00008 154 8D-2 0.00700 0.00808 -0.00018 0.00023 -0.00082 155 8 Cu 1S 0.00189 0.00217 0.00041 0.00012 -0.00035 156 2S 0.04760 0.04344 0.00962 0.00137 -0.00885 157 3S 0.02111 0.02068 0.01531 0.02007 -0.00277 158 4PX -0.00059 0.00088 -0.00039 -0.00004 0.00057 159 4PY -0.00267 -0.00187 -0.00011 0.00004 0.00009 160 4PZ 0.00084 0.00140 0.00019 -0.00001 0.00104 161 5PX 0.00029 -0.00718 0.00279 0.00156 0.00084 162 5PY 0.00433 -0.00163 -0.00277 -0.00697 0.00030 163 5PZ -0.00459 0.00137 0.00055 -0.00188 -0.00217 164 6PX 0.00050 -0.01491 0.00240 0.00538 -0.00666 165 6PY 0.01968 0.00008 0.00576 0.00359 -0.00019 166 6PZ 0.00261 -0.02040 -0.00197 -0.00277 -0.01097 167 7D 0 -0.00337 -0.00408 -0.00151 -0.00096 0.00218 168 7D+1 -0.00291 -0.00073 0.00033 0.00096 -0.00095 169 7D-1 0.00213 0.00294 0.00266 -0.00046 -0.00005 170 7D+2 -0.00195 -0.01125 -0.00189 -0.00283 0.00233 171 7D-2 -0.01267 -0.00496 -0.00249 -0.00048 0.00189 172 8D 0 -0.00171 -0.00306 -0.00068 -0.00042 0.00098 173 8D+1 -0.00198 -0.00099 -0.00004 0.00034 -0.00011 174 8D-1 0.00194 0.00204 0.00091 -0.00001 0.00004 175 8D+2 -0.00063 -0.00556 -0.00073 -0.00116 0.00122 176 8D-2 -0.00553 -0.00268 -0.00132 -0.00021 0.00100 177 9 C 1S 0.00086 0.00055 0.00277 0.00080 -0.00191 178 2S 0.00041 -0.00168 -0.00668 -0.00081 0.00534 179 3S 0.08834 0.09430 0.01398 -0.00393 -0.01736 180 4PX 0.10550 -0.11578 -0.00127 -0.00886 -0.00566 181 4PY 0.01720 -0.05689 0.00665 -0.00574 0.00287 182 4PZ -0.03286 -0.02752 -0.01341 0.01553 -0.04623 183 5PX 0.04706 -0.06781 0.00029 -0.00354 -0.00144 184 5PY 0.02856 -0.00920 0.00220 -0.00308 0.00252 185 5PZ -0.01300 -0.00452 -0.00819 0.00767 -0.02387 186 10 O 1S 0.00580 0.00500 0.00465 0.00106 -0.00334 187 2S -0.01417 -0.01193 -0.01025 -0.00248 0.00730 188 3S -0.05169 -0.04614 -0.01261 -0.00213 0.00986 189 4PX -0.08447 0.11902 0.00535 0.01039 0.00332 190 4PY -0.05580 0.01844 -0.01894 0.00321 0.00468 191 4PZ 0.02260 0.01735 0.01441 -0.01827 0.05213 192 5PX -0.05632 0.08918 0.00186 0.00672 0.00265 193 5PY -0.04966 0.00371 -0.00835 0.00355 0.00014 194 5PZ 0.01482 0.00894 0.01009 -0.01187 0.03475 21 22 23 24 25 21 8D+2 0.15334 22 8D-2 0.00034 0.15374 23 2 Cu 1S 0.00092 -0.00005 2.00966 24 2S 0.00528 0.00364 0.01475 0.37720 25 3S 0.01812 0.03816 0.01247 0.19018 0.40261 26 4PX -0.00303 0.00220 0.00779 0.04248 -0.08529 27 4PY 0.00458 0.00081 0.00042 -0.00077 0.00060 28 4PZ 0.00105 0.00158 0.00073 -0.00057 -0.03023 29 5PX 0.00300 -0.02603 -0.00445 -0.05164 -0.12456 30 5PY -0.01612 -0.01458 -0.00010 0.00803 0.01043 31 5PZ -0.00378 -0.00571 -0.00149 0.00567 -0.00303 32 6PX -0.00732 -0.00543 -0.00344 0.02120 -0.03906 33 6PY -0.00442 0.01248 0.00093 -0.02563 -0.00568 34 6PZ 0.00221 0.00328 0.00199 -0.00714 0.01907 35 7D 0 0.00188 0.00125 0.00101 0.00406 0.10939 36 7D+1 -0.00156 -0.00093 0.00144 0.00797 0.02945 37 7D-1 -0.00540 -0.00191 -0.00005 0.00369 -0.01194 38 7D+2 0.00913 0.00184 -0.00116 -0.00982 -0.08376 39 7D-2 -0.00379 -0.00594 -0.00071 -0.00214 -0.01359 40 8D 0 0.00046 0.00067 0.00061 -0.00249 0.03467 41 8D+1 -0.00080 0.00006 0.00091 0.00092 0.01109 42 8D-1 -0.00123 -0.00046 0.00005 0.00079 -0.00420 43 8D+2 0.00031 0.00122 -0.00036 0.00004 -0.02553 44 8D-2 -0.00105 -0.00235 -0.00021 -0.00196 -0.00503 45 3 Cu 1S 0.00027 0.00052 -0.00143 -0.00812 -0.00516 46 2S -0.00618 -0.00321 -0.00813 0.05947 -0.05258 47 3S -0.03480 0.00488 -0.00516 -0.05245 -0.08244 48 4PX -0.00168 -0.00262 -0.00103 -0.02239 -0.02816 49 4PY 0.00177 0.00056 0.00059 -0.00040 0.00188 50 4PZ 0.00234 0.00008 -0.00202 -0.02655 -0.01999 51 5PX 0.00480 -0.00273 -0.00288 0.05242 0.01689 52 5PY -0.00008 -0.00284 -0.00037 0.00449 -0.00472 53 5PZ -0.01401 0.00161 -0.00408 0.03313 0.00008 54 6PX 0.00416 -0.00394 0.00216 0.00905 0.03182 55 6PY -0.00268 0.00869 0.00035 -0.00726 -0.00166 56 6PZ -0.00092 0.00071 0.00010 -0.00187 0.00278 57 7D 0 0.00533 0.00096 -0.00166 -0.01713 0.09772 58 7D+1 -0.00462 -0.00762 0.00160 0.02314 0.15183 59 7D-1 0.00379 0.00125 0.00082 -0.00114 0.05720 60 7D+2 0.00191 0.00379 0.00281 0.02961 0.21664 61 7D-2 0.00333 0.00019 -0.00009 -0.00215 -0.01896 62 8D 0 0.00013 0.00034 -0.00123 -0.00592 0.03248 63 8D+1 -0.00111 -0.00174 -0.00023 0.00685 0.05063 64 8D-1 0.00099 0.00064 0.00027 0.00025 0.01916 65 8D+2 0.00016 0.00123 0.00095 0.01118 0.07329 66 8D-2 0.00079 -0.00078 -0.00012 -0.00075 -0.00642 67 4 Cu 1S 0.00081 0.00098 0.00056 -0.00462 -0.00658 68 2S -0.00351 -0.01316 -0.00503 -0.11456 -0.06298 69 3S 0.01273 -0.04462 -0.00789 -0.07863 -0.04064 70 4PX 0.00368 0.00325 0.00212 -0.01742 0.01269 71 4PY 0.00114 -0.00305 0.00010 0.00333 0.00010 72 4PZ -0.00039 0.00169 0.00088 0.00011 0.00568 73 5PX -0.00287 -0.02461 -0.00503 0.01859 -0.00724 74 5PY -0.00386 0.01998 0.00068 -0.00500 -0.00153 75 5PZ -0.00271 -0.00601 -0.00015 -0.00591 -0.00476 76 6PX 0.01436 -0.00213 0.00198 0.05216 0.09519 77 6PY 0.01196 -0.02325 -0.00098 0.01978 -0.00602 78 6PZ -0.00861 -0.00139 -0.00218 -0.02683 -0.07105 79 7D 0 0.00047 0.00239 0.00284 0.00530 0.02207 80 7D+1 0.00145 0.00197 -0.00346 -0.02972 -0.04362 81 7D-1 -0.00023 -0.00474 0.00009 0.00604 -0.01083 82 7D+2 0.00679 0.00291 -0.00629 -0.03826 -0.08584 83 7D-2 -0.00008 -0.00567 0.00126 0.00221 0.02697 84 8D 0 -0.00008 0.00072 0.00132 0.00332 0.00849 85 8D+1 0.00014 0.00031 -0.00128 -0.00963 -0.01465 86 8D-1 -0.00040 -0.00109 0.00006 0.00219 -0.00341 87 8D+2 -0.00033 0.00075 -0.00264 -0.01477 -0.03037 88 8D-2 -0.00008 -0.00213 0.00056 0.00108 0.00905 89 5 Cu 1S 0.00010 0.00043 -0.00276 -0.00499 -0.00544 90 2S -0.01481 -0.00813 -0.00584 0.16970 0.08965 91 3S -0.02793 -0.01504 -0.00518 -0.08576 -0.16503 92 4PX 0.00104 -0.00237 -0.00299 -0.04124 -0.01314 93 4PY -0.00187 -0.00167 0.00044 0.00839 0.00680 94 4PZ -0.00281 -0.00100 0.00298 0.01829 0.01700 95 5PX -0.00083 -0.00538 -0.00126 0.08796 -0.01319 96 5PY 0.01158 0.00398 0.00066 -0.01258 -0.00628 97 5PZ 0.01220 0.00462 0.00206 -0.00680 0.03216 98 6PX 0.00276 -0.01606 -0.00496 0.01899 -0.06836 99 6PY -0.00153 0.00575 -0.00097 0.00084 -0.00025 100 6PZ -0.00141 0.00214 0.00027 0.04847 0.04862 101 7D 0 0.00512 0.00290 -0.00270 -0.02860 -0.02570 102 7D+1 -0.00306 0.00724 0.00311 -0.00454 -0.14437 103 7D-1 0.00181 0.00251 -0.00100 -0.00326 0.02206 104 7D+2 -0.00099 0.00130 0.00301 0.06078 0.25220 105 7D-2 0.00225 0.00410 0.00030 -0.01248 -0.04287 106 8D 0 0.00035 0.00082 -0.00089 -0.00919 -0.00832 107 8D+1 -0.00072 0.00184 0.00050 -0.00048 -0.04761 108 8D-1 0.00050 0.00075 -0.00034 -0.00118 0.00778 109 8D+2 -0.00101 0.00058 0.00164 0.01998 0.08693 110 8D-2 0.00073 0.00036 -0.00002 -0.00287 -0.01402 111 6 Cu 1S 0.00189 -0.00038 -0.00184 -0.00562 -0.00103 112 2S 0.00389 -0.00066 -0.00619 0.11071 0.02516 113 3S 0.02086 0.00725 0.00102 -0.02938 -0.10426 114 4PX 0.00084 0.00155 -0.00202 -0.03253 -0.01805 115 4PY -0.00537 -0.00082 0.00309 0.02827 0.01926 116 4PZ -0.00036 -0.00058 -0.00110 -0.01170 -0.02231 117 5PX -0.00219 -0.01135 -0.00187 0.07382 0.00265 118 5PY 0.00446 0.00207 0.00058 -0.04180 0.01221 119 5PZ 0.00102 0.00203 -0.00135 0.02109 0.01336 120 6PX 0.00877 -0.01205 -0.00192 0.00812 -0.02778 121 6PY -0.01307 0.00042 0.00055 0.02282 0.04984 122 6PZ 0.00040 0.00334 0.00162 0.00434 0.03043 123 7D 0 0.00182 0.00032 -0.00196 -0.03703 -0.21308 124 7D+1 0.00280 -0.00019 0.00032 0.01563 0.09287 125 7D-1 -0.00119 0.00040 0.00192 -0.00335 -0.01929 126 7D+2 -0.00039 0.00014 0.00338 0.04162 0.02217 127 7D-2 0.00253 0.00935 -0.00069 -0.03460 -0.18654 128 8D 0 0.00164 -0.00013 -0.00094 -0.01306 -0.07400 129 8D+1 0.00098 -0.00026 0.00039 0.00329 0.03138 130 8D-1 -0.00014 0.00016 0.00073 -0.00052 -0.00522 131 8D+2 0.00156 -0.00026 0.00092 0.01573 0.00757 132 8D-2 0.00073 0.00403 -0.00038 -0.01096 -0.06278 133 7 Cu 1S 0.00100 0.00092 0.00076 -0.00048 0.00291 134 2S 0.00264 0.00080 -0.00015 -0.05840 0.03235 135 3S 0.02488 0.01510 0.00169 0.03782 0.08289 136 4PX 0.00113 0.00006 0.00138 -0.00988 0.02600 137 4PY 0.00059 0.00524 0.00068 0.00325 -0.01165 138 4PZ 0.00221 -0.00006 -0.00050 -0.00954 0.00234 139 5PX 0.01331 -0.00320 0.00083 0.03812 0.01320 140 5PY -0.00373 -0.01133 0.00049 -0.00131 0.01996 141 5PZ -0.01582 -0.00169 0.00021 0.02488 0.00389 142 6PX -0.00339 0.00730 0.00042 0.00025 0.00176 143 6PY 0.01400 0.00042 -0.00035 0.02717 0.01773 144 6PZ 0.00112 -0.00299 -0.00149 -0.01467 -0.03134 145 7D 0 -0.00224 0.00221 0.00184 0.02289 0.06738 146 7D+1 0.00220 -0.00051 -0.00010 0.00561 -0.06346 147 7D-1 -0.00187 -0.00704 0.00188 -0.01346 0.14844 148 7D+2 -0.00036 0.00191 -0.00313 -0.03187 -0.13524 149 7D-2 0.00663 0.00808 -0.00229 -0.02979 -0.05262 150 8D 0 0.00052 0.00017 0.00038 0.00830 0.02346 151 8D+1 0.00076 -0.00020 -0.00014 0.00337 -0.02205 152 8D-1 -0.00009 -0.00084 0.00066 -0.00348 0.04975 153 8D+2 -0.00091 -0.00019 -0.00089 -0.01204 -0.04851 154 8D-2 0.00216 0.00088 -0.00064 -0.01122 -0.01778 155 8 Cu 1S 0.00056 0.00060 0.00083 -0.00066 0.00138 156 2S 0.01438 0.01524 0.00056 -0.08540 0.01304 157 3S 0.00846 0.00666 0.00111 0.02832 0.05993 158 4PX -0.00063 0.00048 0.00120 -0.00834 0.02338 159 4PY -0.00021 -0.00008 -0.00103 -0.00406 0.00492 160 4PZ 0.00037 0.00061 -0.00025 -0.00682 0.00691 161 5PX 0.00085 -0.00268 0.00089 0.03223 0.00486 162 5PY 0.00124 -0.00093 -0.00074 -0.00097 -0.01172 163 5PZ -0.00178 0.00064 0.00001 0.01865 0.00464 164 6PX 0.00032 -0.00475 -0.00048 0.00602 -0.00724 165 6PY 0.00674 0.00036 -0.00069 -0.02625 -0.03701 166 6PZ 0.00066 -0.00689 -0.00048 -0.01154 -0.01781 167 7D 0 -0.00078 -0.00184 0.00185 0.01361 0.10543 168 7D+1 -0.00064 0.00052 -0.00041 0.01007 -0.10544 169 7D-1 0.00260 0.00196 -0.00088 0.01705 -0.11796 170 7D+2 -0.00076 -0.00494 -0.00205 -0.01981 -0.09024 171 7D-2 -0.00525 -0.00249 0.00252 0.03378 0.06958 172 8D 0 -0.00041 -0.00121 0.00036 0.00567 0.03676 173 8D+1 -0.00051 -0.00010 -0.00030 0.00563 -0.03589 174 8D-1 0.00128 0.00101 -0.00027 0.00381 -0.04065 175 8D+2 -0.00024 -0.00227 -0.00055 -0.00835 -0.03338 176 8D-2 -0.00220 -0.00119 0.00053 0.01339 0.02541 177 9 C 1S 0.00383 0.00343 -0.00096 0.00979 -0.01386 178 2S -0.01017 -0.00934 0.00230 -0.02348 0.02757 179 3S 0.02584 0.02891 0.00554 -0.03987 0.02301 180 4PX 0.02748 -0.03960 0.00004 0.06444 0.00013 181 4PY 0.01814 -0.00587 0.00010 -0.01218 0.00265 182 4PZ -0.00736 -0.00599 0.00075 0.02573 0.03947 183 5PX 0.01587 -0.02152 -0.00102 0.02720 0.00599 184 5PY 0.00740 -0.00464 0.00056 -0.00854 -0.00805 185 5PZ -0.00443 -0.00159 0.00076 0.01433 0.01554 186 10 O 1S 0.00672 0.00587 -0.00074 -0.00304 -0.00009 187 2S -0.01472 -0.01282 0.00154 0.00928 0.00038 188 3S -0.01889 -0.01705 -0.00031 0.00225 -0.00997 189 4PX -0.02646 0.04819 -0.00076 -0.05649 -0.02583 190 4PY -0.03653 -0.00742 0.00113 0.00144 0.00459 191 4PZ 0.00535 0.00392 -0.00047 -0.02220 -0.00545 192 5PX -0.01978 0.03138 0.00058 -0.03499 -0.01060 193 5PY -0.01850 0.00029 -0.00039 -0.00332 -0.00025 194 5PZ 0.00495 0.00298 -0.00065 -0.01706 -0.01119 26 27 28 29 30 26 4PX 1.99226 27 4PY -0.00016 1.99189 28 4PZ -0.00006 -0.00014 1.99310 29 5PX 0.05111 0.00073 0.00855 0.05694 30 5PY 0.00056 0.03525 0.00010 -0.00308 0.03235 31 5PZ 0.00397 0.00001 0.03474 0.00573 -0.00094 32 6PX 0.00622 -0.00021 0.00545 0.00910 -0.00162 33 6PY -0.00115 -0.02574 -0.00081 -0.00339 0.00447 34 6PZ 0.00376 -0.00075 -0.02947 -0.00538 0.00011 35 7D 0 -0.00021 -0.00069 -0.00100 -0.04221 -0.00124 36 7D+1 -0.00189 0.00061 -0.00269 -0.00186 0.00222 37 7D-1 0.00065 0.00452 -0.00063 0.00574 0.02043 38 7D+2 -0.00110 0.00100 -0.00279 0.05596 -0.00102 39 7D-2 0.00035 0.00317 0.00033 0.00602 0.11104 40 8D 0 0.00066 -0.00028 -0.00062 -0.01309 -0.00058 41 8D+1 -0.00190 0.00030 -0.00258 -0.00159 0.00075 42 8D-1 0.00019 0.00201 -0.00045 0.00198 0.00692 43 8D+2 -0.00193 0.00023 -0.00204 0.01678 -0.00042 44 8D-2 -0.00015 0.00032 0.00013 0.00230 0.03642 45 3 Cu 1S 0.00141 0.00072 0.00173 0.00257 -0.00010 46 2S 0.01514 0.00150 0.03127 -0.00905 0.00138 47 3S 0.00670 0.00362 0.03378 0.00695 -0.00520 48 4PX -0.00014 0.00010 0.00204 0.00286 -0.00030 49 4PY -0.00014 0.00052 -0.00009 -0.00043 -0.00171 50 4PZ -0.00158 0.00010 0.00006 0.00649 -0.00014 51 5PX 0.00940 0.00046 0.00546 0.00575 -0.00019 52 5PY 0.00076 -0.00163 0.00095 0.00083 0.00730 53 5PZ 0.00934 0.00115 0.00814 0.00020 -0.00102 54 6PX 0.00425 -0.00081 -0.01603 -0.00510 0.00107 55 6PY 0.00191 0.01215 -0.00085 0.00070 -0.00095 56 6PZ 0.00072 -0.00058 0.00412 0.00284 0.00029 57 7D 0 0.01147 0.00164 0.00645 -0.06061 0.00225 58 7D+1 0.00605 0.00069 0.02031 -0.07313 -0.00257 59 7D-1 0.00013 -0.01126 0.00096 -0.01661 -0.01266 60 7D+2 -0.00278 0.00125 0.00689 -0.02237 -0.00580 61 7D-2 -0.00021 -0.01015 0.00107 0.00009 0.01835 62 8D 0 0.00487 0.00078 0.00100 -0.02033 0.00074 63 8D+1 0.00245 0.00023 0.00612 -0.02380 -0.00086 64 8D-1 0.00007 -0.00501 0.00048 -0.00564 -0.00449 65 8D+2 -0.00106 0.00048 0.00282 -0.00773 -0.00181 66 8D-2 -0.00002 -0.00462 0.00033 0.00007 0.00585 67 4 Cu 1S -0.00323 0.00063 0.00016 0.00414 -0.00006 68 2S 0.00217 0.00044 0.01209 0.00056 0.00067 69 3S -0.00936 0.00262 -0.00730 0.05968 -0.00714 70 4PX -0.00273 0.00017 -0.00192 0.00288 0.00026 71 4PY 0.00070 0.00264 0.00030 -0.00156 -0.00699 72 4PZ -0.00084 -0.00010 0.00313 -0.00046 0.00114 73 5PX 0.00556 0.00047 0.00620 0.01633 -0.00187 74 5PY -0.00203 -0.00367 -0.00050 0.00297 0.01916 75 5PZ -0.00319 0.00071 -0.00768 0.00820 -0.00182 76 6PX -0.00122 -0.00042 0.00144 -0.01381 0.00226 77 6PY -0.00033 0.00411 0.00044 0.00658 0.00158 78 6PZ -0.00688 0.00203 0.00320 0.01968 -0.00365 79 7D 0 -0.00241 -0.00057 0.00118 0.00042 0.00716 80 7D+1 0.00355 0.00010 0.00164 0.00383 -0.00207 81 7D-1 0.00105 0.00379 -0.00090 -0.00034 -0.01677 82 7D+2 0.00376 -0.00105 0.00033 0.00288 0.00359 83 7D-2 -0.00036 -0.00335 0.00081 -0.00948 -0.01185 84 8D 0 -0.00199 -0.00024 0.00042 0.00005 0.00243 85 8D+1 0.00131 0.00013 0.00114 0.00146 -0.00084 86 8D-1 0.00028 0.00148 -0.00033 0.00003 -0.00567 87 8D+2 0.00314 -0.00025 0.00094 0.00135 0.00079 88 8D-2 -0.00046 -0.00048 0.00020 -0.00309 -0.00398 89 5 Cu 1S 0.00297 0.00042 0.00028 0.00170 -0.00071 90 2S 0.02151 -0.00011 -0.01478 -0.03038 0.00285 91 3S 0.04701 0.00289 -0.02404 0.04753 -0.01104 92 4PX 0.00139 -0.00024 -0.00271 -0.00219 -0.00124 93 4PY 0.00043 0.00212 0.00015 -0.00164 -0.00688 94 4PZ 0.00073 -0.00006 0.00141 -0.00798 0.00216 95 5PX 0.00464 0.00011 0.00737 0.01813 -0.00127 96 5PY -0.00282 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4PZ -0.00001 0.00013 0.00268 0.00311 -0.00462 117 5PX 0.00724 0.00226 0.00518 0.00943 -0.01128 118 5PY -0.00821 -0.00019 -0.00328 0.00217 0.01558 119 5PZ 0.00427 -0.00389 -0.00792 0.00217 0.00006 120 6PX 0.00090 0.00641 0.00751 0.01844 -0.00022 121 6PY -0.00076 0.01362 -0.00308 -0.01833 0.00452 122 6PZ 0.00332 0.00867 0.00578 -0.00753 -0.00649 123 7D 0 -0.00489 0.00822 -0.01043 0.04457 -0.03386 124 7D+1 0.00625 -0.01336 -0.00988 -0.03232 0.05063 125 7D-1 -0.01187 0.00922 0.00372 0.03945 -0.02068 126 7D+2 -0.01292 -0.00706 0.00136 0.04460 0.04464 127 7D-2 -0.01536 0.01920 -0.01345 0.09143 -0.07039 128 8D 0 -0.00026 0.00081 -0.00318 0.01586 -0.01130 129 8D+1 0.00089 -0.00252 -0.00431 -0.01072 0.01648 130 8D-1 -0.00296 0.00098 0.00207 0.01256 -0.00670 131 8D+2 -0.00394 -0.00407 0.00099 0.01498 0.01484 132 8D-2 -0.00268 0.00166 -0.00329 0.03046 -0.02332 133 7 Cu 1S -0.00142 -0.00025 0.00064 -0.00132 -0.00091 134 2S 0.00373 0.01024 -0.00876 -0.02001 -0.03190 135 3S -0.01054 -0.01300 0.01707 -0.02441 -0.00715 136 4PX -0.00104 -0.00060 0.00066 -0.00808 -0.00353 137 4PY -0.00065 0.00073 0.00097 0.00166 -0.00083 138 4PZ 0.00016 0.00087 0.00133 -0.00107 -0.00094 139 5PX -0.00398 -0.00426 0.00355 0.00340 -0.00097 140 5PY 0.00006 -0.00296 -0.00011 -0.00468 0.00967 141 5PZ -0.00028 -0.00042 -0.00545 0.00119 0.00389 142 6PX -0.00458 -0.00117 0.00104 -0.00399 -0.00079 143 6PY -0.00116 -0.00701 0.00304 -0.00306 0.00288 144 6PZ 0.00149 0.00205 -0.00699 0.01328 -0.00044 145 7D 0 -0.00186 -0.00277 -0.00294 -0.00214 -0.00432 146 7D+1 -0.00106 0.00275 0.00259 0.00688 0.00298 147 7D-1 0.00056 -0.00130 0.00179 -0.05380 -0.01051 148 7D+2 0.00239 -0.00061 -0.00275 0.02142 0.01272 149 7D-2 0.00075 0.00370 0.00149 0.00496 0.00254 150 8D 0 0.00005 -0.00049 -0.00109 -0.00105 -0.00189 151 8D+1 -0.00026 0.00104 0.00112 0.00241 0.00121 152 8D-1 0.00051 -0.00071 0.00061 -0.01838 -0.00332 153 8D+2 -0.00027 -0.00065 -0.00063 0.00811 0.00377 154 8D-2 -0.00016 0.00159 0.00060 0.00194 0.00030 155 8 Cu 1S 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0.01540 -0.00599 175 8D+2 0.00026 0.00050 -0.00119 0.00302 -0.00511 176 8D-2 0.00027 0.00042 -0.00034 -0.00159 0.00285 177 9 C 1S 0.00143 -0.00047 0.00018 -0.00007 0.00711 178 2S -0.00318 0.00041 -0.00129 -0.00081 -0.01132 179 3S -0.00998 -0.00268 0.00067 0.00096 -0.01494 180 4PX 0.00159 -0.00190 -0.00097 0.00258 0.00822 181 4PY -0.00320 0.00127 0.00040 0.00518 -0.00789 182 4PZ -0.00009 0.00085 -0.00635 -0.00162 -0.00504 183 5PX -0.00006 0.00291 -0.00057 0.00233 0.00026 184 5PY 0.00066 0.00546 0.00200 0.00481 0.00071 185 5PZ 0.00073 0.00168 -0.00131 -0.00046 -0.00034 186 10 O 1S -0.00025 0.00014 -0.00003 0.00123 -0.00101 187 2S 0.00018 -0.00117 -0.00009 -0.00312 0.00219 188 3S 0.00310 0.00349 0.00095 0.00061 0.00459 189 4PX -0.00025 0.00374 0.00114 -0.01109 -0.00755 190 4PY 0.00127 -0.00092 -0.00067 -0.00706 -0.00040 191 4PZ 0.00002 -0.00065 0.00557 -0.00372 0.00110 192 5PX -0.00038 -0.00126 -0.00002 -0.00718 -0.00391 193 5PY 0.00130 -0.00113 -0.00071 -0.00260 -0.00073 194 5PZ -0.00006 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0.07291 52 5PY 0.00098 0.00052 -0.00134 -0.00103 0.00064 53 5PZ 0.00989 0.00580 -0.00344 -0.00203 0.08539 54 6PX 0.00063 -0.00765 -0.00245 0.00801 0.00295 55 6PY 0.00700 -0.00126 0.01568 0.00187 -0.01587 56 6PZ 0.00416 -0.00587 -0.00083 -0.00675 0.04851 57 7D 0 -0.02244 0.00495 0.00754 0.01699 0.01495 58 7D+1 -0.10230 -0.00669 0.00495 -0.02631 -0.02940 59 7D-1 -0.00443 0.00335 -0.01173 0.00534 -0.00295 60 7D+2 -0.05716 -0.05221 -0.02172 -0.00096 -0.02069 61 7D-2 -0.00099 0.00558 -0.04499 0.00142 -0.00204 62 8D 0 -0.00734 0.00246 0.00254 0.00630 0.00326 63 8D+1 -0.03271 -0.00282 0.00175 -0.00863 -0.00245 64 8D-1 -0.00151 0.00125 -0.00385 0.00186 -0.00116 65 8D+2 -0.01872 -0.01758 -0.00737 -0.00030 -0.00125 66 8D-2 -0.00034 0.00176 -0.01525 0.00051 0.00004 67 4 Cu 1S -0.00019 -0.00039 -0.00007 0.00227 0.00202 68 2S -0.02357 -0.02643 0.00397 -0.00525 -0.00666 69 3S -0.00074 -0.03287 -0.01048 0.00442 0.07515 70 4PX 0.00253 -0.00525 0.00080 -0.00068 0.00315 71 4PY -0.00070 0.00165 0.00382 -0.00068 -0.00125 72 4PZ -0.00809 -0.00091 -0.00005 0.00700 -0.00087 73 5PX -0.00375 -0.00575 -0.00770 0.00239 0.00825 74 5PY 0.00157 -0.00170 0.00429 -0.00053 0.00272 75 5PZ 0.02238 -0.00157 -0.00241 -0.00411 0.02276 76 6PX -0.00049 -0.01698 -0.00646 0.00374 0.04177 77 6PY 0.00276 0.00447 -0.01372 -0.00205 0.01319 78 6PZ 0.01058 0.01945 0.00301 -0.00468 -0.02158 79 7D 0 -0.01805 -0.01567 -0.00929 -0.02387 -0.00294 80 7D+1 -0.02359 0.00797 0.00472 -0.00133 0.01298 81 7D-1 0.00415 0.00335 0.00422 -0.00656 -0.00038 82 7D+2 0.01515 0.03398 -0.00154 -0.02001 0.00568 83 7D-2 -0.00822 -0.00197 -0.01467 0.00588 -0.00186 84 8D 0 -0.00614 -0.00546 -0.00332 -0.00885 0.00012 85 8D+1 -0.00805 0.00271 0.00132 0.00014 0.00575 86 8D-1 0.00150 0.00107 0.00130 -0.00236 -0.00002 87 8D+2 0.00510 0.01188 -0.00026 -0.00688 0.00003 88 8D-2 -0.00268 -0.00071 -0.00429 0.00209 -0.00043 89 5 Cu 1S -0.00134 0.00189 0.00010 -0.00097 0.00325 90 2S 0.04577 0.00926 -0.01151 -0.02049 0.02467 91 3S -0.02200 0.03258 -0.00159 -0.03945 0.06600 92 4PX -0.00050 -0.00274 0.00455 0.01994 -0.00279 93 4PY 0.00157 0.00058 0.01089 -0.00308 -0.00007 94 4PZ 0.00233 -0.00438 0.00063 -0.00031 -0.01615 95 5PX -0.00625 0.01267 -0.00915 -0.00665 0.04225 96 5PY 0.00055 -0.00061 0.00496 0.00160 -0.00865 97 5PZ 0.01280 -0.01059 0.00262 0.01421 0.04458 98 6PX -0.00057 0.00236 -0.01308 -0.03316 0.06723 99 6PY -0.00615 -0.00271 -0.01168 -0.00158 -0.00450 100 6PZ 0.01343 -0.00031 0.00132 0.00889 -0.04662 101 7D 0 -0.04201 0.03103 0.00495 0.03677 0.02935 102 7D+1 -0.01028 -0.00393 -0.01320 -0.04878 -0.02792 103 7D-1 0.00153 -0.00686 -0.01503 0.00637 0.00584 104 7D+2 0.06120 -0.03941 -0.00331 -0.01437 -0.02467 105 7D-2 -0.01718 0.00554 -0.02004 -0.00386 0.00458 106 8D 0 -0.01391 0.01105 0.00164 0.01233 0.00349 107 8D+1 -0.00410 -0.00158 -0.00466 -0.01619 -0.00511 108 8D-1 0.00053 -0.00228 -0.00500 0.00208 0.00167 109 8D+2 0.01997 -0.01367 -0.00105 -0.00454 -0.00407 110 8D-2 -0.00548 0.00204 -0.00662 -0.00130 0.00016 111 6 Cu 1S 0.00031 0.00122 -0.00003 0.00163 -0.00217 112 2S -0.01288 0.00761 -0.01661 0.00115 -0.02930 113 3S 0.01923 0.04167 -0.00344 0.03118 -0.27015 114 4PX -0.00012 0.00647 0.02226 -0.00468 0.00812 115 4PY -0.00536 -0.00201 -0.00334 0.00388 -0.00809 116 4PZ -0.00714 0.00295 0.00453 0.00760 0.00860 117 5PX 0.00383 0.00587 -0.01765 -0.00638 -0.03171 118 5PY 0.00274 -0.01451 0.01194 -0.00552 0.06046 119 5PZ 0.01643 0.00289 -0.00207 -0.00117 -0.02219 120 6PX -0.00277 -0.00386 -0.02214 0.00394 0.01471 121 6PY -0.00465 -0.00229 -0.00199 -0.00755 0.05352 122 6PZ 0.00870 -0.00214 0.00795 0.00229 -0.00433 123 7D 0 0.03922 0.03714 0.02439 -0.01729 -0.01358 124 7D+1 0.02906 0.00331 0.03165 -0.00616 0.02566 125 7D-1 0.02361 -0.00955 -0.01128 -0.00698 -0.02786 126 7D+2 -0.01199 -0.04558 -0.00998 0.01858 -0.00254 127 7D-2 0.04558 0.01279 -0.02985 -0.00170 0.00323 128 8D 0 0.01286 0.01225 0.00806 -0.00660 -0.00434 129 8D+1 0.01022 0.00066 0.01086 -0.00185 0.00460 130 8D-1 0.00808 -0.00334 -0.00379 -0.00246 -0.00643 131 8D+2 -0.00426 -0.01607 -0.00321 0.00616 -0.00011 132 8D-2 0.01494 0.00459 -0.00940 -0.00058 0.00011 133 7 Cu 1S 0.00055 -0.00106 -0.00021 -0.00060 0.00165 134 2S 0.02789 -0.02266 0.00731 -0.00722 0.01603 135 3S 0.00618 -0.02377 0.01249 -0.01079 0.03214 136 4PX 0.00073 -0.00957 -0.00189 -0.00391 0.00064 137 4PY -0.00175 -0.00008 -0.00542 -0.00176 0.00003 138 4PZ -0.00345 -0.00118 0.00502 -0.00970 -0.00220 139 5PX 0.00461 -0.00137 -0.00128 -0.00547 0.00878 140 5PY 0.00653 -0.00593 0.00025 -0.00392 0.00557 141 5PZ 0.01379 0.00707 -0.00273 0.00300 0.00858 142 6PX 0.00080 0.00463 0.00111 0.00238 -0.01752 143 6PY -0.00455 -0.00107 -0.00307 -0.00201 0.01822 144 6PZ -0.00101 -0.00134 -0.00258 -0.00425 0.01132 145 7D 0 0.01226 -0.01429 0.00247 0.06175 -0.00195 146 7D+1 -0.00101 0.02431 0.00141 -0.03378 -0.00949 147 7D-1 -0.00124 -0.00992 -0.00631 0.02185 -0.00758 148 7D+2 -0.00454 0.01294 0.03740 -0.00924 0.00391 149 7D-2 -0.00123 -0.00582 -0.02986 -0.00441 0.00149 150 8D 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0.00353 0.00697 170 7D+2 -0.00053 0.01156 -0.03360 0.00049 0.00365 171 7D-2 0.00181 0.00264 -0.01626 -0.00200 -0.00328 172 8D 0 0.00277 -0.00624 0.00368 0.02042 -0.00259 173 8D+1 -0.00020 0.00634 -0.00694 -0.01397 -0.00179 174 8D-1 0.00143 0.00025 -0.01049 0.00141 0.00222 175 8D+2 -0.00006 0.00425 -0.01097 0.00045 0.00118 176 8D-2 0.00046 0.00134 -0.00549 -0.00073 -0.00329 177 9 C 1S -0.00112 0.00497 0.00561 0.00275 -0.00311 178 2S 0.00274 -0.00970 -0.02174 -0.00527 0.00812 179 3S 0.00024 -0.00862 0.00127 0.00076 0.01482 180 4PX 0.00467 0.00179 0.00377 0.00320 -0.01306 181 4PY -0.00311 -0.00903 0.05216 0.00361 0.00425 182 4PZ 0.01589 -0.00008 0.00410 -0.00282 0.00395 183 5PX 0.00172 0.00150 -0.00170 0.00050 0.00777 184 5PY 0.00135 -0.00009 -0.00148 0.00249 -0.02191 185 5PZ 0.00908 0.00035 -0.00054 0.00085 -0.00123 186 10 O 1S 0.00067 0.00120 -0.01589 -0.00147 0.00084 187 2S -0.00172 -0.00160 0.03050 0.00301 -0.00037 188 3S -0.00147 -0.00183 0.05194 0.00565 -0.01357 189 4PX -0.00466 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0.00174 -0.00102 -0.00141 0.00078 -0.00109 112 2S 0.01098 -0.04567 -0.02470 -0.04592 -0.01149 113 3S 0.09485 -0.06995 -0.03804 -0.17547 -0.09364 114 4PX -0.00765 0.01412 0.01488 0.02099 0.00113 115 4PY 0.00820 -0.00853 0.00576 -0.02408 -0.00129 116 4PZ 0.00239 -0.01029 -0.00046 0.00947 0.00305 117 5PX 0.02364 -0.07900 -0.07559 -0.06484 -0.01060 118 5PY -0.03923 0.06347 -0.00945 0.11269 0.02127 119 5PZ 0.01787 0.04779 -0.01227 -0.03171 -0.00797 120 6PX -0.05664 -0.08219 -0.00263 0.05118 0.00526 121 6PY 0.02393 0.03844 0.01611 -0.04423 0.01774 122 6PZ 0.03335 0.03775 -0.02270 -0.03221 -0.00178 123 7D 0 0.02377 -0.02150 -0.00284 0.00273 -0.00435 124 7D+1 0.01252 -0.01559 0.01210 0.01939 0.00420 125 7D-1 -0.02189 0.01398 0.01286 -0.02463 -0.00675 126 7D+2 0.01279 0.01202 0.04777 -0.01049 -0.00007 127 7D-2 0.01873 -0.02004 -0.01014 -0.02808 0.00077 128 8D 0 0.00389 -0.00207 -0.00221 0.00133 -0.00134 129 8D+1 0.00229 -0.00003 0.00000 0.00452 0.00013 130 8D-1 -0.00578 0.00123 0.00333 -0.00576 -0.00132 131 8D+2 0.00022 0.00408 0.00533 -0.00011 0.00030 132 8D-2 0.00359 -0.00327 -0.00171 -0.00710 -0.00009 133 7 Cu 1S 0.00168 0.00185 -0.00329 -0.00208 0.00044 134 2S 0.02484 -0.00789 -0.03822 -0.03398 0.00666 135 3S 0.00721 0.20138 -0.06995 -0.02881 0.01135 136 4PX 0.00104 0.00144 -0.00249 -0.00141 -0.00040 137 4PY -0.00189 -0.00128 0.00070 -0.00390 0.00007 138 4PZ -0.00425 0.00091 0.00010 -0.00228 -0.00033 139 5PX -0.00011 0.04994 -0.01181 -0.00365 0.00280 140 5PY -0.01194 0.01787 -0.00055 0.00336 0.00189 141 5PZ 0.01483 -0.02164 0.00397 -0.00432 0.00194 142 6PX 0.01145 0.03965 0.01882 -0.01901 -0.00650 143 6PY 0.00795 -0.01833 0.00678 0.04060 0.00608 144 6PZ 0.00302 0.00184 0.00093 0.02410 0.00445 145 7D 0 0.00061 -0.00531 0.00378 0.00650 -0.00124 146 7D+1 -0.00033 -0.00028 0.00575 -0.00269 -0.00310 147 7D-1 -0.00173 0.00463 0.00119 0.00268 -0.00325 148 7D+2 0.00775 0.00558 -0.00474 -0.00645 0.00235 149 7D-2 -0.00011 -0.00433 -0.00819 -0.00539 0.00339 150 8D 0 -0.00068 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-0.00261 -0.00183 -0.00188 -0.00239 -0.00023 58 7D+1 -0.00303 0.00074 0.00480 -0.00014 0.00205 59 7D-1 0.00028 0.00945 0.00122 0.01280 0.00069 60 7D+2 0.00305 -0.00147 -0.00172 0.00003 -0.00051 61 7D-2 -0.00076 0.00168 0.00097 0.00439 -0.00018 62 8D 0 0.00208 -0.00047 0.00114 -0.00110 0.00016 63 8D+1 0.00001 0.00063 0.00163 0.00018 0.00114 64 8D-1 0.00045 0.00217 0.00074 0.00435 0.00022 65 8D+2 0.00114 -0.00017 -0.00086 0.00012 -0.00012 66 8D-2 -0.00034 -0.00175 0.00034 0.00104 -0.00009 67 4 Cu 1S -0.00134 -0.00007 -0.00217 -0.00001 -0.00277 68 2S -0.00737 0.00076 -0.00769 0.00122 -0.00585 69 3S -0.01900 -0.01141 -0.06926 0.00159 -0.00514 70 4PX -0.00061 0.00010 -0.00314 0.00039 -0.00395 71 4PY -0.00005 0.00011 -0.00096 -0.00201 0.00039 72 4PZ -0.00237 -0.00015 0.00044 0.00006 0.00151 73 5PX -0.00672 -0.00116 -0.01125 -0.00083 -0.00240 74 5PY 0.00164 0.00793 0.00615 0.01208 0.00059 75 5PZ 0.01309 -0.00226 -0.00666 -0.00090 0.00028 76 6PX -0.00219 -0.00304 -0.02222 0.00265 -0.00224 77 6PY -0.00434 -0.01197 0.00476 -0.00217 -0.00083 78 6PZ 0.00393 -0.00107 0.01146 -0.00630 0.00453 79 7D 0 0.00301 -0.00031 0.00142 0.00016 0.00484 80 7D+1 0.00534 -0.00117 -0.00420 0.00053 -0.00082 81 7D-1 -0.00010 -0.00416 -0.00107 -0.00018 0.00044 82 7D+2 -0.00320 0.00042 0.00039 0.00104 -0.00144 83 7D-2 0.00081 0.00638 0.00272 0.01122 0.00093 84 8D 0 0.00113 -0.00009 0.00012 0.00029 0.00172 85 8D+1 0.00285 -0.00043 -0.00141 0.00011 -0.00087 86 8D-1 -0.00015 -0.00110 -0.00008 0.00060 0.00027 87 8D+2 -0.00099 0.00015 0.00132 0.00033 0.00010 88 8D-2 0.00045 0.00224 0.00136 0.00509 0.00027 89 5 Cu 1S -0.00125 0.00014 0.00088 -0.00018 0.00058 90 2S -0.01518 0.00491 0.01410 -0.00463 -0.00500 91 3S -0.06935 0.01063 0.07898 -0.02869 -0.00777 92 4PX 0.00528 -0.00111 -0.00209 0.00122 0.00005 93 4PY -0.00102 -0.00415 0.00089 0.00418 -0.00001 94 4PZ -0.00135 0.00029 0.00404 -0.00148 -0.00230 95 5PX -0.04332 0.01024 0.01738 -0.00708 -0.00192 96 5PY 0.00770 0.02599 -0.00311 -0.00361 0.00082 97 5PZ 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0.00000 0.00000 68 2S -0.00019 0.01867 -0.00164 -0.00059 -0.00044 69 3S -0.00070 -0.03165 -0.11952 -0.00013 0.00000 70 4PX 0.00000 -0.00024 -0.00045 0.00000 0.00000 71 4PY 0.00000 -0.00057 -0.00021 0.00000 0.00000 72 4PZ 0.00000 -0.00002 -0.00009 0.00000 0.00000 73 5PX -0.00035 0.00168 -0.00846 -0.00002 -0.00034 74 5PY -0.00049 0.01360 -0.01155 -0.00041 -0.00021 75 5PZ -0.00005 -0.00065 -0.00247 -0.00002 0.00000 76 6PX -0.00022 -0.00372 -0.02864 0.00001 0.00004 77 6PY 0.00026 0.00206 -0.01068 0.00001 0.00000 78 6PZ 0.00002 -0.00274 0.00309 0.00002 0.00000 79 7D 0 0.00000 0.00019 0.00031 0.00000 0.00000 80 7D+1 0.00000 0.00006 0.00003 0.00000 0.00000 81 7D-1 0.00000 -0.00005 0.00001 0.00000 0.00000 82 7D+2 0.00000 0.00003 0.00002 0.00000 0.00000 83 7D-2 0.00000 0.00049 0.00067 0.00000 0.00000 84 8D 0 0.00000 0.00075 0.00154 -0.00003 -0.00002 85 8D+1 0.00000 0.00023 0.00014 -0.00001 -0.00001 86 8D-1 0.00000 -0.00023 0.00007 -0.00001 0.00001 87 8D+2 0.00000 0.00012 0.00010 -0.00002 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185 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 186 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00001 -0.00002 188 3S 0.00000 0.00000 0.00000 0.00006 -0.00011 189 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 190 4PY 0.00000 0.00000 0.00000 -0.00002 0.00007 191 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00000 0.00000 0.00000 0.00001 -0.00003 193 5PY 0.00000 0.00000 0.00000 -0.00004 0.00013 194 5PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 166 167 168 169 170 166 6PZ 0.01451 167 7D 0 0.00000 1.50784 168 7D+1 0.00000 0.00000 1.49417 169 7D-1 0.00000 0.00000 0.00000 1.49198 170 7D+2 0.00000 0.00000 0.00000 0.00000 1.49813 171 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D 0 0.00000 0.14892 0.00000 0.00000 0.00000 173 8D+1 0.00000 0.00000 0.14792 0.00000 0.00000 174 8D-1 0.00000 0.00000 0.00000 0.14709 0.00000 175 8D+2 0.00000 0.00000 0.00000 0.00000 0.14846 176 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 177 9 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 178 2S -0.00009 0.00000 0.00000 0.00000 0.00000 179 3S -0.00009 0.00000 0.00000 0.00000 0.00000 180 4PX -0.00002 0.00000 0.00000 0.00000 0.00000 181 4PY -0.00003 0.00000 0.00000 0.00000 0.00000 182 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 183 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 184 5PY 0.00005 0.00000 0.00000 0.00000 0.00000 185 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000 186 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00000 0.00000 0.00000 0.00000 188 3S 0.00002 0.00000 0.00000 0.00000 0.00000 189 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 190 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 191 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 192 5PX -0.00001 0.00000 0.00000 0.00000 0.00000 193 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 194 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 7D-2 1.49501 172 8D 0 0.00000 0.16602 173 8D+1 0.00000 0.00000 0.16527 174 8D-1 0.00000 0.00000 0.00000 0.16364 175 8D+2 0.00000 0.00000 0.00000 0.00000 0.16607 176 8D-2 0.14795 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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 184 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 185 5PZ 0.00000 0.00000 0.00000 0.00000 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 0.16536 177 9 C 1S 0.00000 2.09454 178 2S 0.00000 -0.04987 0.51174 179 3S 0.00000 -0.03663 0.31659 0.44067 180 4PX 0.00000 0.00000 0.00000 0.00000 0.38773 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 0.03027 184 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 185 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 10 O 1S 0.00000 0.00000 -0.00034 0.00236 -0.00054 187 2S 0.00000 -0.00028 0.00225 -0.03015 0.00691 188 3S 0.00000 0.00130 -0.03735 -0.05886 -0.00109 189 4PX 0.00000 -0.00056 0.00811 0.00010 0.04106 190 4PY 0.00000 -0.00468 0.06789 -0.00013 0.04491 191 4PZ 0.00000 -0.00017 0.00239 0.00004 0.00146 192 5PX 0.00000 -0.00028 0.00262 -0.00012 0.04730 193 5PY 0.00000 -0.00227 0.02180 -0.00035 0.01257 194 5PZ 0.00000 -0.00008 0.00076 -0.00003 0.00034 181 182 183 184 185 181 4PY 0.64942 182 4PZ 0.00000 0.36740 183 5PX 0.00000 0.00000 0.01711 184 5PY 0.00283 0.00000 0.00000 0.02476 185 5PZ 0.00000 0.03428 0.00000 0.00000 0.01740 186 10 O 1S -0.00448 -0.00016 0.00008 0.00039 0.00002 187 2S 0.05771 0.00204 -0.00032 -0.00002 -0.00011 188 3S -0.01015 -0.00031 0.00080 0.01212 0.00020 189 4PX 0.04494 0.00146 0.00980 -0.00014 -0.00001 190 4PY 0.10982 0.01329 0.00006 0.00193 0.00004 191 4PZ 0.01330 0.06434 -0.00001 -0.00004 0.01040 192 5PX 0.01258 0.00034 0.00957 0.00039 -0.00001 193 5PY 0.00414 0.00374 0.00050 0.00265 0.00016 194 5PZ 0.00375 0.05883 -0.00001 0.00012 0.01004 186 187 188 189 190 186 10 O 1S 2.11861 187 2S -0.07077 0.60506 188 3S -0.04543 0.41335 0.53919 189 4PX 0.00000 0.00000 0.00000 0.83977 190 4PY 0.00000 0.00000 0.00000 0.00000 0.85309 191 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00000 0.00000 0.00000 0.15771 0.00000 193 5PY 0.00000 0.00000 0.00000 0.00000 0.09158 194 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 193 194 191 4PZ 0.84218 192 5PX 0.00000 0.12260 193 5PY 0.00000 0.00000 0.05132 194 5PZ 0.16515 0.00000 0.00000 0.13085 Gross orbital populations: 1 1 1 Cu 1S 1.99745 2 2S 0.60994 3 3S -0.13184 4 4PX 1.99532 5 4PY 1.99583 6 4PZ 1.99544 7 5PX 0.28400 8 5PY 0.31371 9 5PZ 0.26314 10 6PX -0.02870 11 6PY 0.05250 12 6PZ -0.03675 13 7D 0 1.66102 14 7D+1 1.66413 15 7D-1 1.60810 16 7D+2 1.62455 17 7D-2 1.61403 18 8D 0 0.30170 19 8D+1 0.30368 20 8D-1 0.31110 21 8D+2 0.30695 22 8D-2 0.30936 23 2 Cu 1S 2.00461 24 2S 0.70894 25 3S 0.27259 26 4PX 1.99401 27 4PY 1.99467 28 4PZ 1.99488 29 5PX 0.07232 30 5PY 0.06932 31 5PZ 0.11392 32 6PX 0.02971 33 6PY -0.02493 34 6PZ -0.00326 35 7D 0 1.64763 36 7D+1 1.64988 37 7D-1 1.65109 38 7D+2 1.65204 39 7D-2 1.63496 40 8D 0 0.32158 41 8D+1 0.32064 42 8D-1 0.32130 43 8D+2 0.32335 44 8D-2 0.32165 45 3 Cu 1S 2.00462 46 2S 0.70898 47 3S 0.27304 48 4PX 1.99483 49 4PY 1.99468 50 4PZ 1.99405 51 5PX 0.10203 52 5PY 0.06992 53 5PZ 0.08322 54 6PX -0.00537 55 6PY -0.02466 56 6PZ 0.03179 57 7D 0 1.65706 58 7D+1 1.64633 59 7D-1 1.62998 60 7D+2 1.64485 61 7D-2 1.65740 62 8D 0 0.32175 63 8D+1 0.32129 64 8D-1 0.32136 65 8D+2 0.32261 66 8D-2 0.32154 67 4 Cu 1S 2.00345 68 2S 0.64795 69 3S -0.10445 70 4PX 1.99427 71 4PY 1.99527 72 4PZ 1.99468 73 5PX 0.11441 74 5PY 0.19241 75 5PZ 0.19419 76 6PX 0.04125 77 6PY 0.02479 78 6PZ 0.00839 79 7D 0 1.64424 80 7D+1 1.64491 81 7D-1 1.64562 82 7D+2 1.65532 83 7D-2 1.62825 84 8D 0 0.31782 85 8D+1 0.31711 86 8D-1 0.31563 87 8D+2 0.31691 88 8D-2 0.31700 89 5 Cu 1S 2.00347 90 2S 0.64723 91 3S -0.10162 92 4PX 1.99496 93 4PY 1.99526 94 4PZ 1.99399 95 5PX 0.21808 96 5PY 0.19006 97 5PZ 0.09138 98 6PX 0.02109 99 6PY 0.02242 100 6PZ 0.03070 101 7D 0 1.65682 102 7D+1 1.65318 103 7D-1 1.64577 104 7D+2 1.63356 105 7D-2 1.62930 106 8D 0 0.31684 107 8D+1 0.31501 108 8D-1 0.31297 109 8D+2 0.32018 110 8D-2 0.31948 111 6 Cu 1S 2.00387 112 2S 0.62512 113 3S -0.03337 114 4PX 1.99500 115 4PY 1.99425 116 4PZ 1.99511 117 5PX 0.17826 118 5PY 0.12365 119 5PZ 0.16850 120 6PX 0.02161 121 6PY -0.01631 122 6PZ 0.02287 123 7D 0 1.64474 124 7D+1 1.64668 125 7D-1 1.64713 126 7D+2 1.65247 127 7D-2 1.64000 128 8D 0 0.32119 129 8D+1 0.32120 130 8D-1 0.31773 131 8D+2 0.32052 132 8D-2 0.32060 133 7 Cu 1S 2.00492 134 2S 0.69477 135 3S 0.31860 136 4PX 1.99448 137 4PY 1.99452 138 4PZ 1.99471 139 5PX 0.07123 140 5PY 0.06088 141 5PZ 0.07603 142 6PX -0.00569 143 6PY 0.00818 144 6PZ -0.01478 145 7D 0 1.65577 146 7D+1 1.64424 147 7D-1 1.64533 148 7D+2 1.65315 149 7D-2 1.64609 150 8D 0 0.32376 151 8D+1 0.32449 152 8D-1 0.32407 153 8D+2 0.32319 154 8D-2 0.32488 155 8 Cu 1S 2.00508 156 2S 0.71341 157 3S 0.30049 158 4PX 1.99461 159 4PY 1.99449 160 4PZ 1.99480 161 5PX 0.06215 162 5PY 0.06675 163 5PZ 0.06333 164 6PX -0.00294 165 6PY 0.03898 166 6PZ -0.01000 167 7D 0 1.65851 168 7D+1 1.64526 169 7D-1 1.64263 170 7D+2 1.64919 171 7D-2 1.64585 172 8D 0 0.32292 173 8D+1 0.32479 174 8D-1 0.32371 175 8D+2 0.32412 176 8D-2 0.32479 177 9 C 1S 1.99855 178 2S 0.88747 179 3S 0.68082 180 4PX 0.59459 181 4PY 0.91289 182 4PZ 0.56924 183 5PX 0.08646 184 5PY 0.04331 185 5PZ 0.09505 186 10 O 1S 1.99922 187 2S 0.99108 188 3S 0.83675 189 4PX 1.10209 190 4PY 1.17115 191 4PZ 1.09922 192 5PX 0.35081 193 5PY 0.18088 194 5PZ 0.36744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.299702 -0.047438 -0.047176 -0.234308 -0.232865 -0.015157 2 Cu -0.047438 19.062273 0.028076 0.003306 -0.086685 -0.025519 3 Cu -0.047176 0.028076 19.062253 -0.087441 0.003982 -0.024847 4 Cu -0.234308 0.003306 -0.087441 19.277625 0.097502 -0.058313 5 Cu -0.232865 -0.086685 0.003982 0.097502 19.274614 -0.059079 6 Cu -0.015157 -0.025519 -0.024847 -0.058313 -0.059079 19.118392 7 Cu 0.018572 0.070948 0.070514 -0.071677 -0.070881 0.033434 8 Cu 0.072916 0.066635 0.066581 -0.026654 -0.025638 -0.059843 9 C 0.158408 0.010211 0.010185 0.011227 0.011036 0.002217 10 O 0.042006 -0.010904 -0.010840 -0.001830 -0.001860 -0.000446 7 8 9 10 1 Cu 0.018572 0.072916 0.158408 0.042006 2 Cu 0.070948 0.066635 0.010211 -0.010904 3 Cu 0.070514 0.066581 0.010185 -0.010840 4 Cu -0.071677 -0.026654 0.011227 -0.001830 5 Cu -0.070881 -0.025638 0.011036 -0.001860 6 Cu 0.033434 -0.059843 0.002217 -0.000446 7 Cu 18.996806 0.018069 0.000996 -0.003970 8 Cu 0.018069 18.973138 -0.002275 -0.000020 9 C 0.000996 -0.002275 5.105696 0.560684 10 O -0.003970 -0.000020 0.560684 7.525820 Mulliken atomic charges: 1 1 Cu -0.014660 2 Cu -0.070904 3 Cu -0.071287 4 Cu 0.090563 5 Cu 0.089874 6 Cu 0.089161 7 Cu -0.062812 8 Cu -0.082909 9 C 0.131615 10 O -0.098640 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.014660 2 Cu -0.070904 3 Cu -0.071287 4 Cu 0.090563 5 Cu 0.089874 6 Cu 0.089161 7 Cu -0.062812 8 Cu -0.082909 9 C 0.131615 10 O -0.098640 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3942.2124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1900 Y= -0.1239 Z= 0.1275 Tot= 0.2602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.5918 YY= -117.7891 ZZ= -115.8812 XY= 1.7883 XZ= -6.2059 YZ= -1.2513 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1623 YY= -3.0351 ZZ= -1.1272 XY= 1.7883 XZ= -6.2059 YZ= -1.2513 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.5422 YYY= 306.6107 ZZZ= -101.4038 XYY= -6.0911 XXY= 90.4168 XXZ= -23.3310 XZZ= 6.2179 YZZ= 90.3802 YYZ= -22.5537 XYZ= 2.6682 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1191.8863 YYYY= -2876.7615 ZZZZ= -1000.1632 XXXY= 154.3924 XXXZ= 133.6432 YYYX= 238.1763 YYYZ= -57.8409 ZZZX= 128.3014 ZZZY= -9.6356 XXYY= -638.3205 XXZZ= -362.9443 YYZZ= -601.3354 XXYZ= -15.3206 YYXZ= 33.5278 ZZXY= 54.6311 N-N= 2.125039568333D+03 E-N=-8.359815119705D+03 KE= 1.132118424766D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.27400 29.12430 2 O -10.35444 15.96891 3 O -4.34467 2.68657 4 O -4.29882 2.68507 5 O -4.29856 2.68816 6 O -4.29846 2.68788 7 O -4.28988 2.68763 8 O -4.28968 2.68719 9 O -4.28962 2.68751 10 O -4.28166 2.68765 11 O -2.85557 5.08086 12 O -2.84949 5.08511 13 O -2.84759 5.08913 14 O -2.80756 5.07449 15 O -2.80706 5.08144 16 O -2.80700 5.08062 17 O -2.80588 5.08193 18 O -2.80563 5.08315 19 O -2.80552 5.08406 20 O -2.80495 5.09073 21 O -2.80448 5.08279 22 O -2.80376 5.09476 23 O -2.79896 5.08777 24 O -2.79793 5.08348 25 O -2.79773 5.08884 26 O -2.79711 5.08777 27 O -2.79702 5.09019 28 O -2.79640 5.08885 29 O -2.79625 5.09020 30 O -2.79573 5.08557 31 O -2.79537 5.09334 32 O -2.79102 5.08687 33 O -2.78796 5.08929 34 O -2.78781 5.09001 35 O -1.19062 2.85890 36 O -0.58923 2.51861 37 O -0.48601 2.02997 38 O -0.48560 2.03117 39 O -0.47712 2.38864 40 O -0.36044 1.78253 41 O -0.33941 7.66213 42 O -0.33221 8.27733 43 O -0.32831 8.12816 44 O -0.32577 8.85202 45 O -0.32315 7.60897 46 O -0.31793 7.58815 47 O -0.31106 7.96071 48 O -0.31012 7.87801 49 O -0.30680 8.03829 50 O -0.30427 8.12384 51 O -0.30050 8.55233 52 O -0.29718 8.61155 53 O -0.29376 8.68995 54 O -0.29367 8.91903 55 O -0.29088 8.88407 56 O -0.28418 8.77294 57 O -0.28272 9.06041 58 O -0.28137 8.92605 59 O -0.27415 8.57719 60 O -0.27401 9.17167 61 O -0.27185 8.95174 62 O -0.26931 9.12257 63 O -0.26889 8.98569 64 O -0.26756 9.23433 65 O -0.26658 9.28683 66 O -0.26419 9.34979 67 O -0.26402 9.33834 68 O -0.26334 8.70734 69 O -0.26219 9.42102 70 O -0.26062 9.32187 71 O -0.25942 9.47347 72 O -0.25815 9.33069 73 O -0.25593 9.64289 74 O -0.25505 9.36498 75 O -0.25450 9.63628 76 O -0.25326 9.54968 77 O -0.25084 9.66215 78 O -0.25000 9.73646 79 O -0.24678 9.67597 80 O -0.24628 9.64091 81 O -0.21518 3.16914 82 O -0.19403 2.82995 83 O -0.18290 2.07241 84 V -0.09827 1.75370 85 V -0.08687 1.94949 86 V -0.08452 0.96662 87 V -0.06897 0.87924 88 V -0.06161 1.46710 89 V -0.04555 1.02692 90 V -0.04066 0.76695 91 V -0.02929 1.01895 92 V -0.01249 0.60058 93 V -0.00697 0.53149 94 V 0.00417 0.50094 95 V 0.01902 0.49604 96 V 0.02190 0.41638 97 V 0.02929 0.49246 98 V 0.02950 0.51477 99 V 0.03357 0.36343 100 V 0.03368 0.37983 101 V 0.03854 0.42796 102 V 0.04278 0.34973 103 V 0.04289 0.39726 104 V 0.04986 0.37106 105 V 0.05523 0.37153 106 V 0.05610 0.39068 107 V 0.05964 0.43183 108 V 0.06383 0.50005 109 V 0.07042 0.45590 110 V 0.07611 0.30934 111 V 0.07942 0.22794 112 V 0.08274 0.25357 113 V 0.08426 0.30448 114 V 0.08435 0.36222 115 V 0.08888 0.37297 116 V 0.09138 0.34330 117 V 0.09330 0.34315 118 V 0.09767 0.26613 119 V 0.09806 0.31191 120 V 0.10984 0.72841 121 V 0.11164 0.69584 122 V 0.12803 0.82809 123 V 0.12989 0.96453 124 V 0.18244 0.85783 125 V 0.19593 0.95777 126 V 0.20556 1.20174 127 V 0.21586 1.22639 128 V 0.23059 1.31507 129 V 0.24151 1.16569 130 V 0.25395 1.31700 131 V 0.25643 1.22758 132 V 0.26479 1.59691 133 V 0.26643 1.45076 134 V 0.27129 1.55620 135 V 0.28328 0.96026 136 V 0.29175 1.64579 137 V 0.31593 1.32924 138 V 0.31719 1.51993 139 V 0.39598 1.42350 140 V 0.40133 1.35895 141 V 0.53498 2.90298 142 V 0.59492 4.16318 143 V 0.64104 3.93261 144 V 0.65315 3.89424 145 V 0.66574 3.46561 146 V 0.68515 4.55867 147 V 0.69009 4.43265 148 V 0.69414 4.06788 149 V 0.72279 4.07119 150 V 0.73871 4.20836 151 V 0.74065 3.38197 152 V 0.77384 3.65003 153 V 0.77629 4.02203 154 V 0.79434 3.81938 155 V 0.81202 4.29602 156 V 0.82770 4.46619 157 V 0.83259 4.48857 158 V 0.83532 3.34799 159 V 0.86018 4.40967 160 V 0.88713 4.46483 161 V 0.89603 4.45880 162 V 0.89637 4.28219 163 V 0.93332 4.25487 164 V 0.94662 4.17602 165 V 0.96565 4.35420 166 V 0.98856 4.47991 167 V 0.99236 4.46163 168 V 1.01746 4.30221 169 V 1.03499 4.31597 170 V 1.05460 4.33068 171 V 1.12734 4.44276 172 V 1.13766 4.46240 173 V 1.14075 4.29612 174 V 1.14408 4.30101 175 V 1.17476 4.31434 176 V 1.18048 4.39346 177 V 1.27328 4.67767 178 V 1.27391 4.52806 179 V 1.28137 4.56645 180 V 1.28849 4.63953 181 V 1.32802 4.67138 182 V 1.33977 4.71966 183 V 1.35780 4.73541 184 V 1.35862 4.70234 185 V 1.40552 4.87284 186 V 1.65347 4.01631 187 V 1.74012 2.09027 188 V 1.90817 1.43997 189 V 2.04863 2.13511 190 V 2.05683 1.79314 191 V 2.38276 1.93307 192 V 3.04088 1.47582 193 V 3.92431 1.36025 194 V 10.25134 2.98688 Total kinetic energy from orbitals= 1.132118424766D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 11 13:49:08 2008, MaxMem= 1258291200 cpu: 2.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Cu8O1\ZNAMESKI\11-Apr-2008\ 0\\#P B3LYP/LANL2DZ Opt nosymm Pop=Full Freq(Raman) Geom=AllCheck\\Cu8 CO04\\0,1\Cu,0.2144538023,-2.2754936723,0.1255319209\Cu,2.0404091938,- 0.5702101106,0.5275666805\Cu,0.5396068395,-0.6456036366,-1.783869616\C u,-1.4658602542,-0.3897321166,-0.4071630149\Cu,-0.0386630806,-0.315674 2255,1.7919610534\Cu,0.4273980386,1.2289134292,-0.1267821593\Cu,-1.856 4825727,-1.9416093525,1.4605443261\Cu,-1.5749297834,1.6072675084,1.156 7312093\C,0.8566719001,-4.0394489916,-0.2344005619\O,1.2330065063,-5.1 276841919,-0.4388468077\\Version=IA64L-G03RevE.01\HF=-1682.7469841\RMS D=4.259e-09\RMSF=6.408e-05\Thermal=0.\Dipole=-0.0747684,-0.0487325,0.0 501614\PG=C01 [X(C1Cu8O1)]\\@ ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Leave Link 9999 at Fri Apr 11 13:49:09 2008, MaxMem= 1258291200 cpu: 0.2 Job cpu time: 0 days 0 hours 1 minutes 46.6 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Fri Apr 11 13:49:09 2008. (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=3,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Fri Apr 11 13:49:09 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------- Cu8CO04 ------- Redundant internal coordinates taken from checkpoint file: Cu8CO04.chk Charge = 0 Multiplicity = 1 Cu,0,0.2144538023,-2.2754936723,0.1255319209 Cu,0,2.0404091938,-0.5702101106,0.5275666805 Cu,0,0.5396068395,-0.6456036366,-1.783869616 Cu,0,-1.4658602542,-0.3897321166,-0.4071630149 Cu,0,-0.0386630806,-0.3156742255,1.7919610534 Cu,0,0.4273980386,1.2289134292,-0.1267821593 Cu,0,-1.8564825727,-1.9416093525,1.4605443261 Cu,0,-1.5749297834,1.6072675084,1.1567312093 C,0,0.8566719001,-4.0394489916,-0.2344005619 O,0,1.2330065063,-5.1276841919,-0.4388468077 Recover connectivity data from disk. 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= -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -3.6000000 -5.6000000 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 Fri Apr 11 13:49:09 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5306 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.5314 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.5813 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.5849 calculate D2E/DX2 analytically ! ! R5 R(1,6) 3.5199 calculate D2E/DX2 analytically ! ! R6 R(1,7) 2.4865 calculate D2E/DX2 analytically ! ! R7 R(1,8) 4.3979 calculate D2E/DX2 analytically ! ! R8 R(1,9) 1.9114 calculate D2E/DX2 analytically ! ! R9 R(2,3) 2.757 calculate D2E/DX2 analytically ! ! R10 R(2,6) 2.5034 calculate D2E/DX2 analytically ! ! R11 R(3,4) 2.446 calculate D2E/DX2 analytically ! ! R12 R(3,6) 2.5045 calculate D2E/DX2 analytically ! ! R13 R(4,7) 2.4595 calculate D2E/DX2 analytically ! ! R14 R(4,8) 2.5388 calculate D2E/DX2 analytically ! ! R15 R(5,6) 2.5069 calculate D2E/DX2 analytically ! ! R16 R(5,8) 2.5419 calculate D2E/DX2 analytically ! ! R17 R(6,8) 2.4083 calculate D2E/DX2 analytically ! ! R18 R(7,8) 3.573 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.1695 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 90.584 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 57.1341 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 115.1626 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 70.2075 calculate D2E/DX2 analytically ! ! A5 A(2,1,9) 114.165 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.612 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 115.1826 calculate D2E/DX2 analytically ! ! A8 A(3,1,8) 70.164 calculate D2E/DX2 analytically ! ! A9 A(3,1,9) 114.1419 calculate D2E/DX2 analytically ! ! A10 A(4,1,5) 61.0155 calculate D2E/DX2 analytically ! ! A11 A(4,1,6) 45.3538 calculate D2E/DX2 analytically ! ! A12 A(4,1,9) 148.6524 calculate D2E/DX2 analytically ! ! A13 A(5,1,7) 58.0289 calculate D2E/DX2 analytically ! ! A14 A(5,1,9) 148.646 calculate D2E/DX2 analytically ! ! A15 A(6,1,7) 87.4314 calculate D2E/DX2 analytically ! ! A16 A(6,1,9) 152.2462 calculate D2E/DX2 analytically ! ! A17 A(7,1,9) 120.3224 calculate D2E/DX2 analytically ! ! A18 A(8,1,9) 174.6371 calculate D2E/DX2 analytically ! ! A19 A(2,3,4) 88.3714 calculate D2E/DX2 analytically ! ! A20 A(4,3,6) 60.8272 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 119.4478 calculate D2E/DX2 analytically ! ! A22 A(3,4,8) 117.6597 calculate D2E/DX2 analytically ! ! A23 A(2,6,5) 58.461 calculate D2E/DX2 analytically ! ! A24 A(2,6,8) 120.6187 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 93.072 calculate D2E/DX2 analytically ! ! A26 A(3,6,8) 120.4955 calculate D2E/DX2 analytically ! ! A27 A(4,8,5) 62.1557 calculate D2E/DX2 analytically ! ! A28 A(4,8,6) 60.8177 calculate D2E/DX2 analytically ! ! A29 A(5,8,7) 43.5298 calculate D2E/DX2 analytically ! ! A30 A(6,8,7) 87.4088 calculate D2E/DX2 analytically ! ! A31 A(1,9,10) 178.7949 calculate D2E/DX2 analytically ! ! A32 L(2,6,8,4,-1) 155.1358 calculate D2E/DX2 analytically ! ! A33 L(6,8,7,3,-1) 95.1208 calculate D2E/DX2 analytically ! ! A34 L(2,6,8,4,-2) 123.3216 calculate D2E/DX2 analytically ! ! A35 L(6,8,7,3,-2) 134.9177 calculate D2E/DX2 analytically ! ! D1 D(2,1,9,10) 134.1456 calculate D2E/DX2 analytically ! ! D2 D(3,1,9,10) -152.5584 calculate D2E/DX2 analytically ! ! D3 D(4,1,9,10) -86.5619 calculate D2E/DX2 analytically ! ! D4 D(5,1,9,10) 68.1455 calculate D2E/DX2 analytically ! ! D5 D(6,1,9,10) 170.789 calculate D2E/DX2 analytically ! ! D6 D(7,1,9,10) -9.2054 calculate D2E/DX2 analytically ! ! D7 D(8,1,9,10) -9.8213 calculate D2E/DX2 analytically ! ! D8 D(2,3,4,7) -53.4005 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,8) 55.5077 calculate D2E/DX2 analytically ! ! D10 D(6,3,4,7) -105.4334 calculate D2E/DX2 analytically ! ! D11 D(6,3,4,8) 3.4749 calculate D2E/DX2 analytically ! ! D12 D(4,3,6,5) 55.5954 calculate D2E/DX2 analytically ! ! D13 D(4,3,6,8) -3.7659 calculate D2E/DX2 analytically ! ! D14 D(3,4,8,5) -73.8997 calculate D2E/DX2 analytically ! ! D15 D(3,4,8,6) -3.6141 calculate D2E/DX2 analytically ! ! D16 D(2,6,8,4) -75.8534 calculate D2E/DX2 analytically ! ! D17 D(2,6,8,7) -39.6151 calculate D2E/DX2 analytically ! ! D18 D(3,6,8,4) 3.6283 calculate D2E/DX2 analytically ! ! D19 D(3,6,8,7) 39.8665 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 11 13:49:10 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Fri Apr 11 13:49:10 2008, MaxMem= 1258291200 cpu: 0.0 (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 0.214454 -2.275494 0.125532 2 29 0 2.040409 -0.570210 0.527567 3 29 0 0.539607 -0.645604 -1.783870 4 29 0 -1.465860 -0.389732 -0.407163 5 29 0 -0.038663 -0.315674 1.791961 6 29 0 0.427398 1.228913 -0.126782 7 29 0 -1.856483 -1.941609 1.460544 8 29 0 -1.574930 1.607268 1.156731 9 6 0 0.856672 -4.039449 -0.234401 10 8 0 1.233007 -5.127684 -0.438847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.530561 0.000000 3 Cu 2.531419 2.756960 0.000000 4 Cu 2.581340 3.633210 2.445954 0.000000 5 Cu 2.584946 2.446635 3.637281 2.622694 0.000000 6 Cu 3.519926 2.503362 2.504465 2.506602 2.506898 7 Cu 2.486466 4.235203 4.236401 2.459520 2.461294 8 Cu 4.397852 4.267075 4.265422 2.538832 2.541916 9 C 1.911422 3.743988 3.744272 4.329484 4.332928 10 O 3.080741 4.728258 4.730638 5.452804 5.454272 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.217574 0.000000 8 Cu 2.408293 3.572968 0.000000 9 C 5.286918 3.825569 6.303439 0.000000 10 O 6.415039 4.827391 7.469267 1.169479 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): 0.3798401 0.2748780 0.2238289 Leave Link 202 at Fri Apr 11 13:49:10 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2125.0395683332 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 Fri Apr 11 13:49:10 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. 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= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Fri Apr 11 13:49:14 2008, MaxMem= 1258291200 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 11 13:49:14 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the checkpoint file: Cu8CO04.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 11 13:49:14 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234403. IEnd= 284439 IEndB= 284439 NGot=1258291200 MDV=1012634608 LenX=1012634608 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= -1682.74698408637 DIIS: error= 3.10D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.74698408637 IErMin= 1 ErrMin= 3.10D-09 ErrMax= 3.10D-09 EMaxC= 1.00D-01 BMatC= 2.86D-15 BMatP= 2.86D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.10D-09 MaxDP=3.99D-08 OVMax= 8.35D-08 SCF Done: E(RB+HF-LYP) = -1682.74698409 A.U. after 1 cycles Convg = 0.2096D-08 -V/T = 2.4864 S**2 = 0.0000 KE= 1.132118426925D+03 PE=-8.359815121863D+03 EE= 3.419910142519D+03 Leave Link 502 at Fri Apr 11 13:49:30 2008, MaxMem= 1258291200 cpu: 52.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 194 NBasis= 194 NAE= 83 NBE= 83 NFC= 0 NFV= 0 NROrb= 194 NOA= 83 NOB= 83 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10026085D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84620914D-01 Leave Link 801 at Fri Apr 11 13:49:30 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Fri Apr 11 13:49:39 2008, MaxMem= 1258291200 cpu: 23.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Apr 11 13:49:40 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291118. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Apr 11 13:50:48 2008, MaxMem= 1258291200 cpu: 267.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1258291108 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 246256574. 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. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 30 vectors were produced by pass 6. 19 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.96D-15 Conv= 1.00D-12. Inverted reduced A of dimension 235 with in-core refinement. FullF1: Do perturbations 1 to 33. Isotropic polarizability for W= 0.000000 291.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Apr 11 13:53:51 2008, MaxMem= 1258291200 cpu: 637.6 (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 -- -19.27400 -10.35444 -4.34467 -4.29882 -4.29856 Alpha occ. eigenvalues -- -4.29846 -4.28988 -4.28968 -4.28962 -4.28166 Alpha occ. eigenvalues -- -2.85557 -2.84949 -2.84759 -2.80756 -2.80706 Alpha occ. eigenvalues -- -2.80700 -2.80589 -2.80563 -2.80552 -2.80495 Alpha occ. eigenvalues -- -2.80448 -2.80376 -2.79896 -2.79793 -2.79773 Alpha occ. eigenvalues -- -2.79711 -2.79702 -2.79640 -2.79625 -2.79573 Alpha occ. eigenvalues -- -2.79537 -2.79102 -2.78796 -2.78781 -1.19062 Alpha occ. eigenvalues -- -0.58923 -0.48601 -0.48560 -0.47712 -0.36044 Alpha occ. eigenvalues -- -0.33941 -0.33221 -0.32831 -0.32577 -0.32315 Alpha occ. eigenvalues -- -0.31793 -0.31106 -0.31012 -0.30680 -0.30427 Alpha occ. eigenvalues -- -0.30050 -0.29718 -0.29376 -0.29367 -0.29088 Alpha occ. eigenvalues -- -0.28418 -0.28272 -0.28137 -0.27415 -0.27401 Alpha occ. eigenvalues -- -0.27185 -0.26931 -0.26889 -0.26756 -0.26658 Alpha occ. eigenvalues -- -0.26419 -0.26402 -0.26334 -0.26219 -0.26062 Alpha occ. eigenvalues -- -0.25942 -0.25815 -0.25593 -0.25505 -0.25450 Alpha occ. eigenvalues -- -0.25326 -0.25084 -0.25000 -0.24678 -0.24628 Alpha occ. eigenvalues -- -0.21518 -0.19403 -0.18290 Alpha virt. eigenvalues -- -0.09827 -0.08687 -0.08452 -0.06897 -0.06161 Alpha virt. eigenvalues -- -0.04555 -0.04066 -0.02929 -0.01249 -0.00697 Alpha virt. eigenvalues -- 0.00417 0.01902 0.02190 0.02929 0.02950 Alpha virt. eigenvalues -- 0.03357 0.03368 0.03854 0.04278 0.04289 Alpha virt. eigenvalues -- 0.04986 0.05523 0.05610 0.05964 0.06383 Alpha virt. eigenvalues -- 0.07042 0.07611 0.07942 0.08274 0.08426 Alpha virt. 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0.00011 0.00128 0.00117 0.00189 91 3S 0.00491 -0.00009 0.00188 -0.02128 -0.01130 92 4PX -0.00170 -0.00020 0.02549 0.02984 -0.03402 93 4PY -0.00672 0.00376 0.01280 0.03183 0.00498 94 4PZ 0.00100 0.00003 0.00574 0.00322 0.01306 95 5PX -0.00007 -0.00011 0.00042 -0.00016 0.00236 96 5PY -0.00321 0.00182 -0.00138 -0.00022 -0.00022 97 5PZ -0.00107 -0.00009 -0.00157 0.00127 -0.00208 98 6PX -0.00057 -0.00103 0.00302 0.00513 0.00024 99 6PY 0.00220 0.00183 0.00436 0.00415 0.00017 100 6PZ -0.00069 0.00012 0.00077 0.00995 0.00604 101 7D 0 0.00001 -0.00002 0.00016 0.00019 -0.00003 102 7D+1 0.00002 0.00000 -0.00005 -0.00008 0.00027 103 7D-1 -0.00001 0.00006 -0.00007 -0.00008 -0.00003 104 7D+2 0.00000 0.00000 -0.00005 -0.00002 -0.00020 105 7D-2 -0.00003 0.00001 -0.00014 -0.00037 0.00005 106 8D 0 -0.00004 0.00012 -0.00093 -0.00108 0.00043 107 8D+1 -0.00013 -0.00003 0.00043 0.00090 -0.00208 108 8D-1 0.00028 -0.00040 0.00067 0.00084 0.00030 109 8D+2 -0.00003 0.00001 -0.00017 0.00012 0.00123 110 8D-2 -0.00003 0.00002 0.00090 0.00224 -0.00041 111 6 Cu 1S -0.00111 -0.00038 0.00000 0.00000 0.00052 112 2S 0.00090 0.00030 -0.00003 0.00000 0.00007 113 3S -0.01902 -0.00653 0.00560 0.00000 -0.00429 114 4PX -0.03301 0.01652 0.00048 -0.00026 0.00918 115 4PY 0.04933 0.01795 -0.00114 -0.00001 -0.01266 116 4PZ 0.00098 0.04291 -0.00031 -0.00038 -0.00513 117 5PX -0.00007 0.00131 -0.00050 0.00038 0.00295 118 5PY 0.00029 0.00016 -0.00093 0.00002 -0.00020 119 5PZ -0.00084 0.00175 0.00035 0.00058 -0.00182 120 6PX 0.00308 -0.00321 -0.00156 -0.00162 0.00091 121 6PY 0.01033 0.00334 0.00272 -0.00008 -0.00220 122 6PZ 0.00053 -0.00635 0.00093 -0.00251 0.00000 123 7D 0 0.00012 -0.00016 0.00002 -0.00002 -0.00001 124 7D+1 -0.00012 0.00008 0.00001 0.00001 0.00001 125 7D-1 -0.00008 -0.00041 0.00004 0.00002 0.00003 126 7D+2 0.00012 0.00018 0.00002 0.00001 -0.00002 127 7D-2 0.00039 -0.00011 -0.00005 0.00002 -0.00007 128 8D 0 -0.00084 0.00032 -0.00008 0.00016 -0.00004 129 8D+1 0.00085 -0.00014 -0.00008 -0.00008 -0.00034 130 8D-1 0.00016 0.00252 -0.00021 -0.00017 0.00004 131 8D+2 -0.00151 -0.00103 -0.00010 -0.00008 0.00022 132 8D-2 -0.00202 0.00089 0.00031 -0.00011 0.00003 133 7 Cu 1S -0.00021 -0.00007 -0.00037 0.00001 0.00040 134 2S -0.00049 -0.00017 -0.00038 0.00000 0.00089 135 3S -0.01277 -0.00440 0.00564 0.00012 0.01209 136 4PX -0.00509 -0.00756 -0.38123 0.54261 0.00109 137 4PY 0.00966 0.00355 0.89453 0.02929 -0.01773 138 4PZ 0.00644 -0.00637 0.21662 0.83389 -0.00224 139 5PX -0.00359 -0.00066 -0.00655 0.01137 0.00274 140 5PY 0.00004 0.00005 0.01830 0.00064 0.00115 141 5PZ 0.00194 0.00156 0.00363 0.01741 -0.00176 142 6PX -0.00057 -0.00063 0.00458 -0.00589 0.00245 143 6PY -0.00484 -0.00170 -0.01166 -0.00031 0.00094 144 6PZ 0.00082 -0.00038 -0.00261 -0.00910 -0.00187 145 7D 0 -0.00001 0.00002 0.00055 0.00209 -0.00003 146 7D+1 -0.00006 -0.00003 -0.00094 -0.00102 0.00001 147 7D-1 0.00002 0.00002 0.00099 -0.00086 0.00000 148 7D+2 0.00006 0.00001 0.00190 -0.00114 -0.00005 149 7D-2 -0.00003 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7D-1 -0.00002 -0.00002 -0.00004 0.00006 -0.00003 170 7D+2 -0.00005 0.00002 -0.00019 -0.00003 0.00001 171 7D-2 0.00004 0.00001 0.00003 0.00003 0.00005 172 8D 0 -0.00009 0.00036 0.00075 -0.00024 -0.00002 173 8D+1 -0.00016 -0.00026 0.00018 0.00014 0.00007 174 8D-1 0.00011 0.00019 0.00020 -0.00034 0.00015 175 8D+2 0.00034 -0.00012 0.00116 0.00016 -0.00006 176 8D-2 -0.00026 -0.00001 -0.00018 -0.00021 -0.00026 177 9 C 1S 0.00006 0.00002 0.00008 0.00000 -0.00002 178 2S 0.00013 0.00005 0.00091 0.00000 -0.00044 179 3S -0.00466 -0.00162 -0.00663 0.00000 0.00071 180 4PX -0.00022 0.00022 0.00049 0.00004 -0.00005 181 4PY -0.00083 -0.00027 -0.00005 0.00000 -0.00017 182 4PZ -0.00003 0.00044 -0.00032 0.00005 0.00003 183 5PX 0.00194 -0.00065 -0.00212 0.00023 -0.00030 184 5PY 0.00328 0.00106 -0.00096 0.00001 0.00166 185 5PZ -0.00048 -0.00218 0.00141 0.00036 0.00022 186 10 O 1S -0.00003 -0.00001 -0.00002 0.00000 -0.00001 187 2S -0.00055 -0.00019 -0.00040 0.00000 -0.00017 188 3S 0.00240 0.00084 0.00181 0.00000 0.00077 189 4PX 0.00028 -0.00006 -0.00025 0.00001 0.00008 190 4PY 0.00023 0.00007 0.00000 0.00000 0.00007 191 4PZ -0.00008 -0.00027 0.00016 0.00002 -0.00005 192 5PX -0.00147 0.00022 0.00101 -0.00010 -0.00034 193 5PY -0.00072 -0.00021 0.00059 -0.00001 -0.00026 194 5PZ 0.00048 0.00128 -0.00068 -0.00015 0.00018 31 32 33 34 35 O O O O O EIGENVALUES -- -2.79537 -2.79102 -2.78796 -2.78781 -1.19062 1 1 Cu 1S 0.00000 0.00068 -0.00010 0.00000 0.00205 2 2S 0.00003 0.00113 -0.00018 0.00001 0.01373 3 3S 0.00023 -0.00222 -0.00666 0.00022 -0.09063 4 4PX 0.00032 -0.00018 0.00004 -0.00001 -0.00014 5 4PY -0.00010 0.00008 -0.00004 0.00000 0.00053 6 4PZ 0.00076 0.00011 -0.00003 0.00000 0.00006 7 5PX -0.00004 0.00175 0.00024 0.00029 0.00877 8 5PY -0.00002 0.00212 -0.00160 0.00007 -0.02664 9 5PZ 0.00025 -0.00120 -0.00008 0.00045 -0.00473 10 6PX 0.00278 0.00551 0.00061 -0.00140 0.00792 11 6PY 0.00015 0.00235 0.00239 -0.00017 -0.02400 12 6PZ 0.00446 -0.00363 -0.00064 -0.00201 -0.00418 13 7D 0 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5PZ 0.01199 0.00118 0.00093 -0.00222 0.00315 54 6PX -0.01661 -0.00188 -0.00327 -0.00289 -0.00077 55 6PY 0.00113 0.00263 -0.00323 0.00116 -0.00036 56 6PZ -0.00069 0.00380 0.00010 -0.00401 0.00371 57 7D 0 -0.00117 -0.00003 0.00000 0.00000 -0.00006 58 7D+1 -0.00089 0.00005 0.00001 -0.00004 0.00002 59 7D-1 0.00000 -0.00006 -0.00001 0.00004 0.00009 60 7D+2 0.00080 0.00001 0.00003 0.00000 -0.00005 61 7D-2 -0.00007 0.00008 0.00000 -0.00004 -0.00006 62 8D 0 -0.00010 0.00016 0.00004 -0.00002 0.00066 63 8D+1 -0.00006 -0.00032 0.00000 0.00025 -0.00032 64 8D-1 0.00004 0.00041 0.00010 -0.00023 -0.00092 65 8D+2 0.00067 -0.00001 -0.00024 -0.00003 0.00036 66 8D-2 -0.00010 -0.00046 0.00002 0.00023 0.00052 67 4 Cu 1S -0.00012 -0.00104 0.00026 0.00022 0.00113 68 2S -0.00129 -0.00010 -0.00064 -0.00067 0.00033 69 3S 0.00642 -0.01979 0.00429 0.02226 0.01385 70 4PX 0.02093 -0.00132 -0.00168 -0.00243 0.00027 71 4PY -0.00432 -0.02419 0.00973 0.01451 -0.00002 72 4PZ -0.02161 -0.02001 0.01049 0.00870 0.00019 73 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6PY -0.03198 -0.05806 -0.00381 -0.01968 0.04023 78 6PZ 0.06216 -0.02351 0.00643 0.04800 0.02486 79 7D 0 -0.10075 0.08667 0.02296 0.03886 -0.03437 80 7D+1 -0.08232 0.06511 0.03866 -0.01333 -0.00266 81 7D-1 0.10736 -0.00932 0.08323 0.05662 -0.25384 82 7D+2 0.13584 0.00750 0.00260 0.09961 0.16486 83 7D-2 0.02075 0.11699 0.01724 -0.00576 -0.17780 84 8D 0 -0.03447 0.02873 0.00693 0.01311 -0.01214 85 8D+1 -0.02748 0.02045 0.01246 -0.00499 0.00026 86 8D-1 0.03643 -0.00373 0.02781 0.01925 -0.08463 87 8D+2 0.04712 0.00210 0.00183 0.03537 0.05792 88 8D-2 0.00627 0.03873 0.00402 -0.00241 -0.05791 89 5 Cu 1S 0.00285 0.00047 0.00058 0.00234 0.00015 90 2S -0.07033 0.07608 0.05208 0.02911 -0.01981 91 3S -0.08279 0.12502 0.17623 0.12040 -0.01797 92 4PX -0.01781 -0.00693 0.00416 0.00301 -0.00692 93 4PY -0.00901 0.00885 -0.00596 0.00554 0.01818 94 4PZ -0.00695 0.00933 0.00920 0.00047 0.00192 95 5PX 0.00555 -0.00680 0.00025 0.00431 0.00125 96 5PY 0.00030 -0.03112 -0.03436 -0.02386 0.01908 97 5PZ 0.03810 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0.01100 117 5PX -0.01949 -0.01009 0.00521 0.00595 0.02185 118 5PY -0.03648 -0.00054 -0.02340 0.00063 0.02606 119 5PZ 0.01392 -0.01536 -0.00262 0.00891 -0.01511 120 6PX -0.03033 -0.01268 0.05198 -0.01696 -0.04757 121 6PY 0.01304 -0.00023 -0.00517 -0.00074 0.04053 122 6PZ 0.01904 -0.01881 -0.03383 -0.02628 0.02949 123 7D 0 -0.03729 0.02072 -0.00087 0.04125 -0.04787 124 7D+1 0.02834 -0.00891 -0.06418 -0.02082 0.19763 125 7D-1 0.01786 -0.03961 -0.05364 -0.00061 0.06546 126 7D+2 -0.08798 -0.00947 0.04948 -0.02446 -0.25247 127 7D-2 -0.03401 -0.02606 0.08204 -0.00240 -0.11203 128 8D 0 -0.01600 0.00705 -0.00144 0.01479 -0.01703 129 8D+1 0.00769 -0.00317 -0.02249 -0.00744 0.06861 130 8D-1 0.00397 -0.01083 -0.01813 -0.00070 0.02333 131 8D+2 -0.03414 -0.00340 0.01546 -0.00873 -0.08827 132 8D-2 -0.00892 -0.00715 0.02755 -0.00119 -0.03986 133 7 Cu 1S 0.00386 0.00001 -0.00258 -0.00001 -0.00226 134 2S -0.12220 0.00010 -0.05407 0.00036 0.00762 135 3S -0.08752 0.00040 -0.19705 0.00024 -0.02263 136 4PX 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-0.00001 0.00150 156 2S -0.03561 -0.00012 0.05241 -0.00036 -0.11908 157 3S -0.01214 -0.00090 0.02510 -0.00098 -0.12911 158 4PX 0.00357 -0.00277 -0.00666 -0.00120 0.01676 159 4PY -0.00669 -0.00017 0.00975 -0.00010 -0.01777 160 4PZ -0.00209 -0.00426 0.00397 -0.00198 -0.01027 161 5PX -0.01123 0.00812 0.01699 0.00405 -0.04361 162 5PY -0.00283 0.00071 -0.02351 0.00058 0.06643 163 5PZ 0.00742 0.01277 -0.01022 0.00671 0.02591 164 6PX 0.01604 -0.02090 -0.00430 0.00490 0.01514 165 6PY -0.00829 -0.00118 0.02660 0.00028 -0.03782 166 6PZ -0.01024 -0.03157 0.00174 0.00739 -0.00828 167 7D 0 0.01694 -0.01310 -0.02713 -0.02160 0.05250 168 7D+1 0.00733 0.00834 -0.02470 0.01192 0.09209 169 7D-1 -0.01665 -0.03684 0.03974 -0.01139 -0.09910 170 7D+2 0.02102 0.01008 -0.01987 0.01289 -0.00282 171 7D-2 0.02859 -0.02343 -0.06578 -0.00579 0.15994 172 8D 0 0.00474 -0.00459 -0.00957 -0.00829 0.02031 173 8D+1 0.00302 0.00291 -0.00901 0.00458 0.03368 174 8D-1 -0.00671 -0.01270 0.01450 -0.00439 -0.03724 175 8D+2 0.00483 0.00351 -0.00669 0.00497 0.00075 176 8D-2 0.01114 -0.00808 -0.02392 -0.00223 0.06028 177 9 C 1S -0.00759 -0.00003 0.00898 0.00006 0.02264 178 2S 0.01657 0.00009 -0.01124 -0.00014 -0.05388 179 3S 0.03073 -0.00002 -0.08146 -0.00021 -0.04302 180 4PX -0.03319 -0.02248 0.00729 -0.00683 0.02598 181 4PY 0.01211 -0.00116 -0.02759 -0.00055 -0.07159 182 4PZ 0.02102 -0.03458 -0.00381 -0.01089 -0.01409 183 5PX -0.02894 -0.01934 0.00998 -0.00613 0.00178 184 5PY -0.00757 -0.00096 -0.01934 -0.00032 -0.00094 185 5PZ 0.01900 -0.02972 -0.00599 -0.00963 -0.00104 186 10 O 1S 0.00084 0.00000 -0.00182 -0.00001 -0.00357 187 2S -0.00320 0.00000 0.00549 0.00004 0.01325 188 3S -0.00033 0.00011 0.00785 0.00004 0.00176 189 4PX 0.08072 0.05876 -0.00390 0.01706 -0.02050 190 4PY 0.01972 0.00336 0.02868 0.00108 0.05193 191 4PZ -0.05288 0.09066 0.00175 0.02684 0.01111 192 5PX 0.04789 0.03509 -0.00259 0.00982 -0.00591 193 5PY 0.01642 0.00199 0.01386 0.00056 0.01159 194 5PZ -0.03156 0.05412 0.00138 0.01545 0.00329 46 47 48 49 50 O O O O O EIGENVALUES -- -0.31793 -0.31106 -0.31012 -0.30680 -0.30427 1 1 Cu 1S -0.00438 -0.00002 -0.00197 0.00072 -0.00074 2 2S 0.16564 -0.00052 0.03240 0.08324 0.03545 3 3S 0.19494 -0.00186 -0.01754 0.32075 0.10572 4 4PX -0.00145 0.00171 0.00552 0.00784 0.00100 5 4PY -0.00983 0.00013 -0.00842 -0.02364 -0.00453 6 4PZ 0.00126 0.00259 -0.00334 -0.00432 -0.00049 7 5PX -0.02860 0.02266 0.01583 -0.06088 0.00849 8 5PY 0.09282 0.00064 0.04947 0.18111 0.05761 9 5PZ 0.01549 0.03428 -0.01218 0.03393 -0.00749 10 6PX -0.01974 0.01102 -0.01788 -0.01540 0.03568 11 6PY -0.00555 0.00053 -0.02447 -0.00324 -0.01198 12 6PZ 0.01321 0.01707 0.01236 0.01002 -0.02284 13 7D 0 0.36785 0.04661 -0.06429 0.03477 0.04315 14 7D+1 0.38117 -0.02763 0.05982 0.10727 -0.03328 15 7D-1 0.00300 0.06240 -0.13068 0.00459 0.02111 16 7D+2 0.29155 -0.03319 -0.17489 -0.03660 0.10605 17 7D-2 0.05805 0.03941 0.18797 -0.00120 -0.02472 18 8D 0 0.11680 0.01429 -0.02046 0.01003 0.01268 19 8D+1 0.11834 -0.00864 0.02038 0.03328 -0.01093 20 8D-1 0.00074 0.02275 -0.04290 0.00121 0.00541 21 8D+2 0.09493 -0.01044 -0.05702 -0.01271 0.03211 22 8D-2 0.01881 0.01444 0.06175 -0.00012 -0.00604 23 2 Cu 1S -0.00223 0.00060 0.00245 -0.00182 -0.00160 24 2S 0.08806 -0.07757 -0.02653 -0.02833 -0.05902 25 3S 0.04007 -0.09682 0.02395 -0.09122 -0.12056 26 4PX 0.01234 -0.01421 -0.00443 -0.00301 -0.00435 27 4PY 0.00712 0.00813 0.00923 0.01050 0.01085 28 4PZ -0.00221 0.00474 -0.00613 0.00571 -0.01072 29 5PX -0.02697 0.05555 0.00839 0.02810 0.04006 30 5PY -0.00035 -0.00891 0.01310 0.00032 -0.02191 31 5PZ 0.01933 0.01728 0.01416 -0.01826 0.01747 32 6PX 0.00028 -0.01570 -0.03451 0.01050 0.02430 33 6PY 0.00421 0.00243 0.01195 0.00801 0.02360 34 6PZ -0.00429 0.00899 -0.03495 0.02431 -0.00431 35 7D 0 -0.04602 0.09625 0.06058 -0.00596 -0.10199 36 7D+1 -0.07382 0.10067 -0.07154 0.13789 -0.16969 37 7D-1 -0.02976 -0.04984 0.06954 -0.08216 0.15475 38 7D+2 -0.01920 -0.05521 -0.00169 0.01580 0.09159 39 7D-2 0.07326 0.20025 0.19151 0.22847 0.12742 40 8D 0 -0.01672 0.03314 0.02456 -0.00131 -0.03594 41 8D+1 -0.02786 0.03176 -0.02465 0.04716 -0.05711 42 8D-1 -0.01193 -0.01800 0.02308 -0.03090 0.05419 43 8D+2 -0.00855 -0.01993 -0.00284 0.00583 0.03111 44 8D-2 0.02309 0.06879 0.06246 0.07617 0.04150 45 3 Cu 1S -0.00221 -0.00055 0.00248 -0.00182 -0.00161 46 2S 0.08799 0.07726 -0.02715 -0.02773 -0.05870 47 3S 0.04094 0.09779 0.02382 -0.09029 -0.12010 48 4PX 0.00681 0.01044 0.00345 -0.00670 0.00769 49 4PY 0.00684 -0.00834 0.00968 0.01020 0.01140 50 4PZ -0.01069 -0.01060 0.00621 -0.00012 0.00778 51 5PX -0.02858 -0.00741 -0.01004 0.02810 0.00109 52 5PY -0.00050 0.01153 0.01225 0.00039 -0.02378 53 5PZ 0.01686 0.05726 -0.01436 -0.01791 -0.04249 54 6PX 0.00375 0.01491 0.01754 -0.01851 0.01298 55 6PY 0.00440 -0.00255 0.01438 0.00671 0.02281 56 6PZ 0.00147 -0.00994 0.04555 -0.02011 -0.02148 57 7D 0 -0.04500 -0.01402 -0.04668 0.11487 -0.00297 58 7D+1 -0.07258 -0.14901 -0.00185 0.07923 -0.20340 59 7D-1 -0.06131 0.15725 -0.20530 -0.16426 -0.18299 60 7D+2 -0.01774 0.00214 0.07845 -0.04947 0.05539 61 7D-2 0.05221 -0.13445 0.02009 0.16677 -0.09610 62 8D 0 -0.01844 -0.00229 -0.01894 0.03918 -0.00042 63 8D+1 -0.02656 -0.04962 0.00247 0.02725 -0.06949 64 8D-1 -0.01880 0.05389 -0.06722 -0.05321 -0.06122 65 8D+2 -0.00713 0.00026 0.02824 -0.01639 0.01778 66 8D-2 0.01852 -0.04696 0.00653 0.05884 -0.03494 67 4 Cu 1S -0.00177 0.00029 0.00046 -0.00082 0.00141 68 2S 0.02708 0.09364 0.04789 -0.03744 0.01420 69 3S -0.19561 0.16700 0.09872 0.00212 0.11914 70 4PX -0.00052 -0.01317 0.00524 -0.00162 -0.00702 71 4PY 0.01568 -0.00589 0.00858 0.00931 0.00166 72 4PZ 0.01064 0.00297 -0.01731 -0.00050 0.00175 73 5PX -0.03994 0.06163 0.01614 -0.00428 0.03407 74 5PY -0.01394 0.02637 0.02297 -0.00405 0.01795 75 5PZ -0.04180 0.04207 0.03912 -0.00258 -0.00748 76 6PX -0.02003 -0.01180 0.05975 -0.02292 -0.03092 77 6PY 0.01094 -0.03604 0.01415 0.00183 -0.00386 78 6PZ -0.00941 0.01892 -0.07184 0.01275 0.03341 79 7D 0 -0.06329 -0.07476 0.35324 -0.14486 -0.11902 80 7D+1 -0.20275 -0.19851 0.00096 0.29206 0.03355 81 7D-1 -0.06394 -0.08251 -0.04205 0.05652 0.08053 82 7D+2 -0.03642 0.10146 -0.06579 -0.07247 0.11516 83 7D-2 -0.15250 0.21185 -0.16531 -0.23909 0.02231 84 8D 0 -0.02113 -0.02462 0.12039 -0.04888 -0.04103 85 8D+1 -0.07026 -0.06378 -0.00061 0.09891 0.01101 86 8D-1 -0.02031 -0.02813 -0.01143 0.02055 0.02770 87 8D+2 -0.01527 0.03511 -0.02098 -0.02304 0.04000 88 8D-2 -0.04967 0.07174 -0.05428 -0.07717 0.00836 89 5 Cu 1S -0.00173 -0.00028 0.00048 -0.00079 0.00141 90 2S 0.02723 -0.09275 0.04896 -0.03826 0.01389 91 3S -0.19293 -0.16617 0.10169 0.00080 0.11904 92 4PX -0.01039 0.00815 0.01758 -0.00037 -0.00449 93 4PY 0.01520 0.00563 0.00909 0.00946 0.00182 94 4PZ -0.00452 -0.01113 0.00198 0.00109 0.00559 95 5PX 0.02221 0.01380 -0.02988 0.00076 0.02002 96 5PY -0.01102 -0.02213 0.02100 -0.00428 0.01700 97 5PZ 0.05349 0.07429 -0.03274 0.00600 -0.02888 98 6PX 0.00013 0.02208 0.08883 -0.01972 -0.04256 99 6PY 0.01257 0.03679 0.01495 0.00246 -0.00476 100 6PZ 0.02112 -0.00523 -0.02607 0.01512 0.01447 101 7D 0 -0.15325 0.01798 -0.14944 0.15485 0.13909 102 7D+1 -0.16719 0.22296 0.24547 0.13247 -0.09187 103 7D-1 0.14931 0.16539 0.17089 0.20236 -0.04526 104 7D+2 0.00048 -0.07207 0.20832 -0.25491 -0.02437 105 7D-2 -0.01100 -0.15264 -0.00131 -0.15873 -0.07044 106 8D 0 -0.05494 0.00351 -0.05022 0.05378 0.04786 107 8D+1 -0.05631 0.07305 0.08271 0.04451 -0.03216 108 8D-1 0.04792 0.05569 0.05528 0.06462 -0.01621 109 8D+2 -0.00060 -0.02404 0.07246 -0.08517 -0.00801 110 8D-2 -0.00419 -0.05199 -0.00224 -0.05345 -0.02396 111 6 Cu 1S 0.00125 -0.00002 -0.00231 0.00257 0.00055 112 2S -0.01145 -0.00046 -0.13308 -0.07380 -0.09578 113 3S -0.00733 -0.00132 -0.34627 -0.08364 0.07041 114 4PX -0.01042 0.01345 -0.00312 -0.00018 0.00456 115 4PY -0.00129 0.00061 -0.01875 -0.01129 -0.00474 116 4PZ 0.00681 0.02074 0.00244 0.00066 -0.00277 117 5PX 0.01172 -0.01031 0.03538 0.02152 -0.01543 118 5PY 0.01811 -0.00013 0.10958 0.03942 0.01568 119 5PZ -0.00827 -0.01617 -0.02624 -0.01540 0.00940 120 6PX -0.00468 0.02493 -0.00623 0.07506 0.00673 121 6PY -0.03289 0.00158 0.03108 -0.05634 -0.03622 122 6PZ 0.00406 0.03897 0.00261 -0.04663 -0.00328 123 7D 0 0.03668 -0.11017 0.05095 -0.09986 0.03329 124 7D+1 0.13985 0.03665 0.00992 -0.24774 0.17952 125 7D-1 0.08931 0.41732 -0.03572 0.00191 -0.28796 126 7D+2 -0.05147 0.03692 0.07101 0.04980 -0.13517 127 7D-2 -0.13207 0.27517 0.05772 -0.01112 0.44723 128 8D 0 0.01504 -0.03688 0.01856 -0.03399 0.01136 129 8D+1 0.04801 0.01238 0.00509 -0.08529 0.06110 130 8D-1 0.03090 0.13816 -0.01059 0.00056 -0.09738 131 8D+2 -0.01341 0.01246 0.02494 0.01777 -0.04588 132 8D-2 -0.04526 0.09109 0.01749 -0.00369 0.15124 133 7 Cu 1S -0.00019 0.00000 -0.00300 -0.00378 -0.00280 134 2S 0.05770 0.00085 0.07497 -0.04613 -0.00876 135 3S 0.04744 0.00162 0.05908 -0.21504 -0.03737 136 4PX -0.00677 0.00520 -0.00688 -0.00212 -0.00096 137 4PY -0.00120 0.00007 -0.01392 0.01193 0.00433 138 4PZ 0.00442 0.00812 0.00484 0.00099 0.00050 139 5PX 0.00270 -0.01391 0.02591 -0.03275 -0.00152 140 5PY 0.02477 -0.00019 0.02371 -0.04915 -0.01006 141 5PZ -0.00256 -0.02224 -0.01736 0.02278 0.00115 142 6PX -0.00005 0.02007 -0.04219 -0.04600 -0.00002 143 6PY 0.02206 0.00089 0.00096 0.01605 -0.00078 144 6PZ -0.00061 0.03087 0.02695 0.02982 0.00015 145 7D 0 0.02261 0.05020 -0.12064 0.02668 0.02858 146 7D+1 -0.00571 -0.01893 -0.04780 -0.14915 -0.03079 147 7D-1 0.00971 -0.13010 -0.10968 0.01829 0.05800 148 7D+2 0.04614 -0.02293 -0.17627 0.18188 0.08283 149 7D-2 -0.01101 -0.08384 0.14966 -0.02107 -0.08369 150 8D 0 0.00726 0.01619 -0.04457 0.00973 0.01064 151 8D+1 -0.00056 -0.00604 -0.02100 -0.05061 -0.00820 152 8D-1 0.00323 -0.04409 -0.03811 0.00577 0.02036 153 8D+2 0.01375 -0.00732 -0.06195 0.06285 0.02777 154 8D-2 -0.00372 -0.02836 0.05157 -0.00637 -0.02933 155 8 Cu 1S 0.00373 -0.00002 0.00063 0.00213 -0.00147 156 2S -0.01559 0.00017 0.01006 -0.01238 -0.06706 157 3S 0.12756 -0.00025 0.05460 0.12033 -0.15713 158 4PX 0.00588 0.00152 0.00658 -0.00232 0.01179 159 4PY -0.00426 0.00015 0.00982 -0.00353 0.00125 160 4PZ -0.00364 0.00227 -0.00464 0.00165 -0.00765 161 5PX -0.00097 0.01149 -0.00633 0.02570 -0.04743 162 5PY -0.01750 0.00053 -0.01711 -0.00803 0.00944 163 5PZ 0.00118 0.01794 0.00456 -0.01623 0.03034 164 6PX 0.03828 -0.01273 -0.00932 0.03423 0.01138 165 6PY -0.01855 -0.00063 -0.00192 0.02082 0.05014 166 6PZ -0.02430 -0.01913 0.00635 -0.02282 -0.00883 167 7D 0 0.04050 0.02709 -0.06215 0.03143 0.00283 168 7D+1 0.07323 -0.01544 0.07342 -0.02339 0.15650 169 7D-1 -0.05886 0.02758 -0.01540 0.03064 0.03980 170 7D+2 -0.00282 -0.01879 -0.17268 0.07818 -0.13161 171 7D-2 0.09747 0.01696 0.01086 -0.04001 -0.06209 172 8D 0 0.01501 0.00790 -0.02285 0.01188 0.00106 173 8D+1 0.02692 -0.00458 0.02405 -0.00757 0.05229 174 8D-1 -0.02175 0.00916 -0.00559 0.01217 0.01418 175 8D+2 -0.00081 -0.00565 -0.06091 0.02856 -0.04367 176 8D-2 0.03596 0.00569 0.00392 -0.01610 -0.02206 177 9 C 1S -0.00846 0.00001 0.00319 0.00895 -0.00120 178 2S 0.01333 0.00001 -0.00882 -0.02584 -0.00023 179 3S 0.07181 -0.00016 0.00188 0.01377 0.01902 180 4PX -0.00275 -0.00424 -0.01418 0.00694 0.00592 181 4PY 0.02892 -0.00029 -0.01808 -0.02959 0.00570 182 4PZ 0.00038 -0.00631 0.00993 -0.00350 -0.00406 183 5PX -0.00134 -0.00904 -0.02512 -0.01457 -0.00436 184 5PY 0.01903 -0.00069 -0.01377 0.02469 0.01412 185 5PZ 0.00004 -0.01378 0.01695 0.00854 0.00239 186 10 O 1S 0.00234 0.00000 -0.00029 -0.00143 0.00027 187 2S -0.00641 0.00002 0.00186 0.00370 -0.00134 188 3S -0.01191 -0.00001 -0.00354 0.00701 0.00158 189 4PX -0.00488 0.00966 0.03594 0.00104 -0.01067 190 4PY -0.03598 0.00071 0.02315 0.01882 -0.00892 191 4PZ 0.00507 0.01443 -0.02433 -0.00124 0.00727 192 5PX -0.00369 0.00757 0.02730 0.00509 -0.00592 193 5PY -0.01764 0.00052 0.01368 0.00330 -0.00410 194 5PZ 0.00339 0.01136 -0.01833 -0.00334 0.00398 51 52 53 54 55 O O O O O EIGENVALUES -- -0.30050 -0.29718 -0.29376 -0.29367 -0.29088 1 1 Cu 1S 0.00000 -0.00062 -0.00157 -0.00016 0.00000 2 2S 0.00000 -0.01522 0.01713 0.00172 -0.00007 3 3S -0.00133 -0.14218 -0.11796 -0.01110 -0.00126 4 4PX -0.00268 -0.00917 -0.01138 -0.00019 -0.00290 5 4PY -0.00001 0.00777 0.01754 0.00181 -0.00011 6 4PZ -0.00384 0.00579 0.00653 0.00218 -0.00443 7 5PX 0.01692 0.01210 0.06724 0.00741 -0.00154 8 5PY -0.00027 -0.07029 -0.09495 -0.00941 -0.00065 9 5PZ 0.02522 -0.00583 -0.04031 -0.00413 -0.00253 10 6PX -0.02017 -0.06882 0.00874 0.00845 -0.00172 11 6PY -0.00134 -0.03856 -0.02192 -0.00150 -0.00018 12 6PZ -0.02928 0.04661 -0.00641 0.00917 -0.00231 13 7D 0 -0.11692 0.07091 0.22986 -0.07884 -0.03427 14 7D+1 0.06171 -0.08874 0.23555 0.07134 0.02243 15 7D-1 -0.02167 0.08063 -0.05612 0.11368 -0.09656 16 7D+2 0.07252 0.21164 0.15444 0.06612 0.02606 17 7D-2 -0.01085 -0.10683 0.09050 0.09126 -0.06121 18 8D 0 -0.03466 0.02145 0.06860 -0.02359 -0.01061 19 8D+1 0.01832 -0.02766 0.06883 0.02108 0.00695 20 8D-1 -0.00700 0.02474 -0.01838 0.03527 -0.03014 21 8D+2 0.02159 0.06480 0.04727 0.01979 0.00809 22 8D-2 -0.00363 -0.03283 0.02912 0.02843 -0.01911 23 2 Cu 1S -0.00278 0.00135 -0.00006 -0.00018 -0.00047 24 2S -0.03040 0.02203 -0.00922 -0.01704 0.01957 25 3S -0.17468 0.12639 -0.02818 -0.02353 0.03472 26 4PX -0.00348 0.00323 -0.00203 -0.00444 0.00334 27 4PY 0.00712 0.00211 0.00232 -0.00078 0.00196 28 4PZ -0.00067 0.00278 0.00303 0.00355 -0.00646 29 5PX 0.03654 -0.03711 0.00382 0.01497 -0.01813 30 5PY -0.03168 -0.01753 -0.01851 0.00408 -0.00074 31 5PZ 0.01462 -0.00547 -0.00264 0.00220 0.01956 32 6PX 0.03411 -0.00258 0.01890 -0.00807 0.00054 33 6PY 0.00468 -0.01244 0.00163 -0.00907 -0.00513 34 6PZ -0.03214 -0.01250 -0.00003 -0.00417 -0.01775 35 7D 0 0.05421 0.09620 -0.02075 -0.03537 0.14027 36 7D+1 0.02211 0.02862 0.19707 0.16815 -0.21701 37 7D-1 0.04438 -0.10924 0.03001 0.04619 0.04961 38 7D+2 0.01461 0.08796 -0.09592 -0.19324 0.10745 39 7D-2 0.10441 -0.05192 -0.05351 0.00529 0.09156 40 8D 0 0.01834 0.03204 -0.00704 -0.01140 0.04643 41 8D+1 0.00669 0.01057 0.06647 0.05559 -0.07159 42 8D-1 0.01439 -0.03850 0.01053 0.01682 0.01685 43 8D+2 0.00610 0.03227 -0.03017 -0.06562 0.03577 44 8D-2 0.03485 -0.01586 -0.01844 0.00009 0.03066 45 3 Cu 1S 0.00279 0.00130 -0.00011 0.00013 0.00049 46 2S 0.03097 0.02200 -0.01275 0.01426 -0.01883 47 3S 0.17624 0.12400 -0.03347 0.01407 -0.03301 48 4PX 0.00096 -0.00118 -0.00464 0.00416 -0.00721 49 4PY -0.00722 0.00199 0.00205 0.00119 -0.00220 50 4PZ -0.00322 -0.00420 0.00108 -0.00242 0.00047 51 5PX -0.00242 -0.00970 0.00522 -0.00278 0.02509 52 5PY 0.03302 -0.01660 -0.01751 -0.00705 0.00115 53 5PZ 0.03846 0.03667 -0.00478 0.01330 -0.00819 54 6PX -0.04313 0.01135 0.00808 0.00075 -0.01644 55 6PY -0.00605 -0.01159 -0.00093 0.00902 0.00433 56 6PZ 0.01817 0.00740 -0.01498 -0.01335 -0.00661 57 7D 0 -0.01912 0.05046 0.05406 0.03256 0.08819 58 7D+1 -0.04613 0.03939 0.18646 -0.12866 0.09394 59 7D-1 0.11093 0.10094 0.03154 0.03642 0.10391 60 7D+2 -0.04386 0.10470 -0.17915 0.15871 -0.24768 61 7D-2 -0.00515 0.08751 -0.05872 0.03060 -0.00302 62 8D 0 -0.00668 0.01969 0.01950 0.01252 0.02884 63 8D+1 -0.01463 0.01258 0.06203 -0.04338 0.03100 64 8D-1 0.03680 0.03343 0.01119 0.01141 0.03485 65 8D+2 -0.01576 0.03611 -0.05906 0.05318 -0.08204 66 8D-2 -0.00208 0.03175 -0.02066 0.01193 -0.00077 67 4 Cu 1S -0.00261 0.00208 0.00130 0.00034 -0.00104 68 2S -0.04377 -0.01864 -0.03301 0.01265 -0.04792 69 3S -0.12555 0.06224 0.14065 0.07061 -0.05382 70 4PX 0.00032 0.00141 0.00231 -0.00651 -0.00063 71 4PY 0.00998 -0.00177 0.00455 -0.00777 -0.00625 72 4PZ 0.00365 -0.00115 -0.00428 0.00561 0.00065 73 5PX -0.02288 0.00365 0.01214 0.03011 0.00266 74 5PY -0.03889 -0.02292 -0.02031 0.02833 0.01907 75 5PZ -0.01002 0.03219 0.03193 -0.00159 -0.02243 76 6PX -0.06798 0.02704 0.03363 -0.02412 0.00022 77 6PY 0.05193 -0.02544 -0.00058 -0.06321 -0.03199 78 6PZ 0.07177 0.00032 -0.01151 0.04458 -0.00009 79 7D 0 0.10774 0.16141 0.13848 -0.04358 -0.20596 80 7D+1 -0.04106 -0.01965 0.29026 -0.07204 0.30632 81 7D-1 -0.06856 0.29704 -0.18059 0.32877 0.08151 82 7D+2 0.24889 0.19441 0.06427 0.17364 -0.01054 83 7D-2 -0.12054 -0.09869 0.21699 -0.11355 0.08376 84 8D 0 0.03599 0.05538 0.04497 -0.01425 -0.06763 85 8D+1 -0.01474 -0.00543 0.09618 -0.02291 0.09953 86 8D-1 -0.02250 0.09874 -0.05883 0.10813 0.02682 87 8D+2 0.08394 0.06527 0.02121 0.05697 -0.00343 88 8D-2 -0.04007 -0.03332 0.07000 -0.03820 0.02806 89 5 Cu 1S 0.00264 0.00203 0.00131 -0.00010 0.00104 90 2S 0.04351 -0.01991 -0.02962 -0.01899 0.04842 91 3S 0.12745 0.05806 0.15029 -0.04091 0.05435 92 4PX 0.00348 0.00176 0.00306 0.00834 0.00067 93 4PY -0.00980 -0.00150 0.00290 0.00854 0.00622 94 4PZ 0.00226 -0.00086 0.00024 -0.00406 -0.00058 95 5PX -0.00148 -0.02715 -0.02063 -0.01721 -0.02104 96 5PY 0.03680 -0.02536 -0.01572 -0.03080 -0.01985 97 5PZ -0.02716 -0.01419 -0.02816 0.02303 -0.00593 98 6PX 0.09388 0.01099 0.01289 0.05228 -0.00051 99 6PY -0.05042 -0.02380 -0.01465 0.06287 0.03184 100 6PZ -0.03081 -0.02299 -0.02353 -0.01170 -0.00179 101 7D 0 -0.11140 0.09045 0.22137 -0.04816 -0.25151 102 7D+1 0.05618 0.03565 0.21905 0.17307 -0.08153 103 7D-1 -0.15948 -0.00782 -0.10004 0.00019 0.09986 104 7D+2 -0.22730 0.25690 0.04455 -0.11662 0.26288 105 7D-2 -0.02850 -0.28902 0.18643 0.39906 0.05230 106 8D 0 -0.03717 0.03075 0.07345 -0.01605 -0.08203 107 8D+1 0.01974 0.01342 0.07228 0.05630 -0.02605 108 8D-1 -0.05292 -0.00197 -0.03170 -0.00051 0.03338 109 8D+2 -0.07683 0.08663 0.01398 -0.03819 0.08591 110 8D-2 -0.00925 -0.09616 0.06015 0.13140 0.01702 111 6 Cu 1S 0.00000 -0.00152 0.00160 0.00018 -0.00003 112 2S 0.00015 -0.04267 -0.00790 -0.00028 0.00013 113 3S -0.00019 -0.18474 0.11881 0.01513 -0.00113 114 4PX -0.00290 -0.00824 -0.00604 -0.00253 0.00226 115 4PY -0.00008 0.00227 0.00586 0.00055 0.00015 116 4PZ -0.00438 0.00530 0.00416 -0.00258 0.00355 117 5PX 0.01725 0.03328 0.00624 0.02449 -0.00832 118 5PY 0.00069 0.01077 -0.02661 -0.00190 -0.00028 119 5PZ 0.02640 -0.02176 -0.00879 0.03635 -0.01303 120 6PX -0.00203 -0.01071 -0.05524 -0.01988 0.00711 121 6PY -0.00019 0.05471 0.03892 0.00295 0.00086 122 6PZ -0.00423 0.00498 0.03766 -0.01709 0.01171 123 7D 0 0.44156 -0.21016 -0.07872 -0.09315 0.00831 124 7D+1 -0.23334 -0.10478 0.09097 0.05505 -0.01657 125 7D-1 0.09016 0.04755 -0.05368 0.02102 0.26869 126 7D+2 -0.26256 -0.25302 -0.24339 0.02409 -0.02266 127 7D-2 0.03934 -0.10782 0.05872 0.02793 0.17291 128 8D 0 0.14892 -0.07246 -0.02648 -0.03045 0.00328 129 8D+1 -0.07873 -0.03757 0.03037 0.01809 -0.00572 130 8D-1 0.03036 0.01560 -0.01754 0.00661 0.08830 131 8D+2 -0.08856 -0.08615 -0.08139 0.00769 -0.00775 132 8D-2 0.01324 -0.03597 0.01910 0.00895 0.05679 133 7 Cu 1S 0.00000 -0.00039 0.00011 0.00003 0.00001 134 2S -0.00042 -0.05034 -0.00582 -0.00029 0.00015 135 3S -0.00159 -0.13762 -0.00413 0.00101 0.00052 136 4PX -0.00161 0.00670 0.00065 -0.00378 -0.00346 137 4PY -0.00005 0.00273 -0.00031 -0.00025 -0.00020 138 4PZ -0.00262 -0.00445 0.00048 -0.00580 -0.00534 139 5PX 0.00620 -0.03234 0.01284 0.00540 -0.00185 140 5PY 0.00001 -0.01824 -0.01452 -0.00112 0.00004 141 5PZ 0.01021 0.02151 -0.00876 0.00458 -0.00303 142 6PX 0.00447 -0.01590 -0.00216 0.00852 -0.00016 143 6PY 0.00051 0.02972 -0.00946 -0.00081 0.00006 144 6PZ 0.00700 0.00957 -0.00039 0.01297 -0.00025 145 7D 0 -0.05377 -0.09733 0.01022 -0.24884 -0.11289 146 7D+1 0.02665 -0.06268 0.02506 0.12099 0.04435 147 7D-1 0.01626 0.10299 -0.09297 0.21377 0.27495 148 7D+2 0.02946 -0.09741 -0.08236 0.12190 0.04606 149 7D-2 0.01079 -0.17168 0.08697 0.16624 0.18252 150 8D 0 -0.01941 -0.03465 0.00330 -0.08422 -0.03608 151 8D+1 0.00966 -0.01969 0.00684 0.04085 0.01393 152 8D-1 0.00568 0.03481 -0.03159 0.07085 0.09262 153 8D+2 0.01064 -0.03731 -0.02675 0.04151 0.01438 154 8D-2 0.00380 -0.05839 0.02993 0.05535 0.06140 155 8 Cu 1S 0.00001 0.00144 -0.00165 -0.00020 0.00000 156 2S -0.00014 0.00842 -0.09347 -0.00991 0.00012 157 3S -0.00006 0.09017 -0.20943 -0.02348 -0.00001 158 4PX -0.00713 0.00387 0.00646 0.00410 -0.00176 159 4PY -0.00038 0.00591 -0.00961 -0.00085 -0.00007 160 4PZ -0.01109 -0.00255 -0.00468 0.00484 -0.00274 161 5PX 0.01247 0.00834 -0.02494 -0.01010 0.00573 162 5PY 0.00059 -0.02787 0.05678 0.00596 0.00032 163 5PZ 0.01928 -0.00461 0.01586 -0.00948 0.00898 164 6PX 0.00856 0.01773 -0.03984 -0.00626 -0.01263 165 6PY 0.00070 -0.01043 -0.00386 -0.00034 -0.00084 166 6PZ 0.01246 -0.01161 0.02630 0.00013 -0.01922 167 7D 0 -0.24320 -0.08618 -0.03342 0.02794 0.02703 168 7D+1 0.13253 0.03091 -0.00658 -0.02517 -0.01097 169 7D-1 -0.13307 -0.03507 -0.04309 0.15668 -0.04458 170 7D+2 0.14812 -0.18518 -0.04486 -0.03286 -0.01324 171 7D-2 -0.07494 0.04231 0.02155 0.10454 -0.03004 172 8D 0 -0.08660 -0.03185 -0.01186 0.00801 0.00931 173 8D+1 0.04701 0.00926 -0.00400 -0.00799 -0.00378 174 8D-1 -0.04422 -0.01341 -0.01467 0.05316 -0.01523 175 8D+2 0.05253 -0.06642 -0.01501 -0.01026 -0.00458 176 8D-2 -0.02464 0.01618 0.00731 0.03553 -0.01025 177 9 C 1S -0.00011 -0.00725 -0.01773 -0.00179 0.00000 178 2S 0.00027 0.01693 0.03974 0.00402 0.00002 179 3S 0.00020 0.02124 0.05328 0.00523 -0.00012 180 4PX 0.00469 0.01307 -0.01616 -0.00658 0.00697 181 4PY 0.00069 0.03098 0.05142 0.00488 0.00040 182 4PZ 0.00697 -0.00979 0.00977 -0.00649 0.01075 183 5PX 0.00074 0.01321 0.00084 -0.00062 0.00519 184 5PY -0.00006 -0.00640 -0.00817 -0.00084 0.00013 185 5PZ 0.00073 -0.00842 -0.00014 -0.00099 0.00786 186 10 O 1S 0.00002 0.00130 0.00363 0.00037 0.00000 187 2S -0.00006 -0.00313 -0.01037 -0.00105 0.00000 188 3S -0.00010 -0.00849 -0.01566 -0.00154 -0.00006 189 4PX -0.00842 -0.02924 0.00975 0.00860 -0.01121 190 4PY -0.00090 -0.03043 -0.04056 -0.00362 -0.00067 191 4PZ -0.01228 0.02039 -0.00671 0.01088 -0.01730 192 5PX -0.00388 -0.01665 0.00240 0.00389 -0.00699 193 5PY -0.00038 -0.01297 -0.01120 -0.00089 -0.00039 194 5PZ -0.00552 0.01144 -0.00204 0.00536 -0.01077 56 57 58 59 60 O O O O O EIGENVALUES -- -0.28418 -0.28272 -0.28137 -0.27415 -0.27401 1 1 Cu 1S -0.00001 0.00059 -0.00098 0.00012 -0.00001 2 2S 0.00055 -0.01129 -0.00088 0.00384 -0.00022 3 3S -0.00151 0.06048 -0.15077 -0.01362 0.00169 4 4PX -0.00980 0.00483 -0.00442 -0.00889 0.01287 5 4PY -0.00040 -0.00407 -0.00232 -0.01128 0.00093 6 4PZ -0.01475 -0.00366 0.00296 0.00723 0.01924 7 5PX 0.04457 -0.02830 0.02087 0.02725 -0.05430 8 5PY 0.00173 0.01896 0.00120 0.01984 -0.00280 9 5PZ 0.06649 0.02076 -0.01370 -0.02293 -0.08273 10 6PX 0.00000 -0.00616 -0.02921 0.00681 -0.00231 11 6PY -0.00060 0.01653 -0.01394 -0.00573 0.00026 12 6PZ -0.00017 0.00369 0.01953 -0.00426 -0.00304 13 7D 0 -0.04695 -0.06265 0.03951 0.03034 0.09179 14 7D+1 0.02852 0.00312 0.02914 0.09173 -0.06182 15 7D-1 -0.08404 0.01029 0.04232 0.07579 0.21181 16 7D+2 0.03673 -0.10620 0.04727 -0.03296 -0.06570 17 7D-2 -0.05151 -0.03088 -0.05736 -0.09312 0.13712 18 8D 0 -0.01400 -0.01834 0.01118 0.00733 0.02681 19 8D+1 0.00858 0.00217 0.00758 0.02349 -0.01818 20 8D-1 -0.02735 0.00302 0.01250 0.02371 0.06696 21 8D+2 0.01111 -0.03220 0.01405 -0.00921 -0.01950 22 8D-2 -0.01686 -0.00922 -0.01703 -0.02937 0.04348 23 2 Cu 1S -0.00048 0.00084 0.00127 -0.00165 0.00048 24 2S 0.04773 0.01143 0.01464 0.08375 -0.01400 25 3S 0.09228 0.00759 0.08579 0.07126 0.04193 26 4PX 0.00496 0.00152 0.00112 0.00811 -0.00019 27 4PY -0.00163 -0.00159 0.00464 -0.00082 -0.00191 28 4PZ -0.00140 0.00044 0.00421 0.00546 -0.00292 29 5PX -0.03007 -0.00860 -0.02238 -0.02543 -0.01361 30 5PY 0.01362 -0.00475 -0.00388 0.01381 -0.00886 31 5PZ -0.00251 0.01096 -0.01868 -0.01906 0.02671 32 6PX -0.01531 0.00316 -0.01488 -0.01207 -0.02045 33 6PY 0.00236 0.01225 -0.01186 0.00955 -0.00635 34 6PZ -0.01242 -0.00578 0.00413 -0.00345 0.01694 35 7D 0 -0.05645 0.06211 0.34199 0.32961 0.16450 36 7D+1 -0.04124 0.21414 0.12502 0.05666 0.03092 37 7D-1 -0.12286 -0.03726 0.08531 0.28168 0.09851 38 7D+2 -0.21841 -0.01888 0.21095 -0.11679 -0.17025 39 7D-2 -0.03104 -0.08838 0.11369 -0.03290 -0.14106 40 8D 0 -0.01792 0.02143 0.11441 0.10857 0.05427 41 8D+1 -0.01290 0.07041 0.04220 0.01748 0.00873 42 8D-1 -0.04101 -0.01126 0.02797 0.09413 0.03124 43 8D+2 -0.07221 -0.00636 0.07092 -0.03963 -0.05656 44 8D-2 -0.00970 -0.02926 0.03754 -0.01073 -0.04670 45 3 Cu 1S 0.00040 0.00089 0.00127 -0.00168 -0.00036 46 2S -0.04824 0.00825 0.01429 0.08463 0.00707 47 3S -0.09320 0.00213 0.08485 0.06808 -0.04821 48 4PX -0.00327 0.00003 -0.00355 -0.00186 -0.00248 49 4PY 0.00182 -0.00155 0.00445 -0.00116 0.00189 50 4PZ 0.00400 -0.00122 -0.00291 -0.00967 -0.00066 51 5PX 0.01117 -0.01266 0.00820 0.00886 0.02867 52 5PY -0.01416 -0.00578 -0.00245 0.01604 0.00882 53 5PZ -0.02831 0.00190 0.02797 0.03016 -0.00472 54 6PX -0.00535 0.00615 -0.00931 -0.00006 0.02365 55 6PY -0.00428 0.01194 -0.01150 0.01022 0.00586 56 6PZ -0.01859 -0.00206 0.01231 0.01108 -0.01323 57 7D 0 0.16648 0.11162 0.15751 -0.11106 0.16382 58 7D+1 -0.02535 0.18591 0.22854 0.29042 -0.21756 59 7D-1 -0.06562 0.10290 -0.10633 -0.08319 -0.08019 60 7D+2 0.16396 -0.03935 0.33160 0.16679 -0.03130 61 7D-2 -0.09055 -0.00290 -0.00113 -0.23527 0.15472 62 8D 0 0.05475 0.03636 0.05314 -0.03802 0.05548 63 8D+1 -0.00937 0.06182 0.07654 0.09545 -0.07085 64 8D-1 -0.02139 0.03364 -0.03485 -0.02824 -0.02695 65 8D+2 0.05391 -0.01225 0.11095 0.05480 -0.01054 66 8D-2 -0.03052 -0.00193 -0.00005 -0.07878 0.05007 67 4 Cu 1S 0.00031 -0.00102 0.00012 0.00046 0.00074 68 2S -0.04203 0.01627 -0.00239 0.01600 0.01584 69 3S 0.04041 -0.04901 -0.00713 0.01764 0.04969 70 4PX -0.00036 0.00253 0.00361 -0.00462 -0.00115 71 4PY 0.00074 -0.00539 0.00860 -0.00807 0.00493 72 4PZ 0.00332 -0.00357 -0.00007 0.01124 -0.00344 73 5PX 0.01827 -0.02465 -0.01187 0.00495 0.01239 74 5PY -0.00743 0.01706 -0.02504 0.03857 -0.01355 75 5PZ -0.02866 0.00748 -0.00077 -0.03310 0.02115 76 6PX 0.01035 0.02005 0.01898 0.01568 0.01368 77 6PY 0.01928 -0.02812 0.00585 0.01367 0.02198 78 6PZ 0.01997 -0.03035 -0.00618 -0.01789 -0.01887 79 7D 0 -0.02740 -0.04644 -0.04468 -0.02527 -0.27819 80 7D+1 0.09464 0.00067 -0.17205 0.10000 -0.00264 81 7D-1 -0.16900 0.14491 -0.09061 0.04991 -0.12528 82 7D+2 0.30625 -0.30988 -0.07334 0.18106 0.06150 83 7D-2 0.11607 -0.02278 0.09877 -0.10758 -0.17992 84 8D 0 -0.00877 -0.01436 -0.01413 -0.00680 -0.09108 85 8D+1 0.02989 -0.00080 -0.05516 0.03181 0.00124 86 8D-1 -0.05526 0.04653 -0.02819 0.01473 -0.04054 87 8D+2 0.09941 -0.10139 -0.02383 0.05569 0.01920 88 8D-2 0.03878 -0.00731 0.03315 -0.03417 -0.05998 89 5 Cu 1S -0.00025 -0.00104 0.00012 0.00038 -0.00079 90 2S 0.04129 0.01896 -0.00211 0.01433 -0.01706 91 3S -0.03694 -0.05050 -0.00715 0.01281 -0.05221 92 4PX 0.00283 0.00457 0.00127 -0.01214 -0.00139 93 4PY -0.00025 -0.00532 0.00844 -0.00876 -0.00451 94 4PZ 0.00118 -0.00050 -0.00365 -0.00014 -0.00223 95 5PX -0.03220 -0.01923 -0.00348 0.03270 0.01059 96 5PY 0.00549 0.01778 -0.02452 0.04065 0.01199 97 5PZ 0.00326 0.01866 0.01220 0.00866 0.01878 98 6PX 0.01240 0.03685 0.01292 0.02026 -0.02370 99 6PY -0.01589 -0.02871 0.00569 0.01164 -0.02324 100 6PZ 0.01878 -0.00352 -0.01493 -0.00712 0.00664 101 7D 0 -0.27657 -0.22630 -0.14940 0.18763 -0.11008 102 7D+1 0.07033 0.09955 -0.11936 0.00182 0.21117 103 7D-1 0.01540 -0.06314 -0.07001 0.07697 -0.21603 104 7D+2 -0.09817 -0.21013 -0.01596 0.06505 0.17295 105 7D-2 -0.19775 -0.16532 0.11673 -0.08859 -0.01539 106 8D 0 -0.08923 -0.07486 -0.04805 0.05787 -0.03638 107 8D+1 0.02332 0.03239 -0.03797 0.00203 0.06725 108 8D-1 0.00586 -0.02041 -0.02417 0.02456 -0.07151 109 8D+2 -0.03226 -0.06784 -0.00507 0.02063 0.05800 110 8D-2 -0.06505 -0.05319 0.03725 -0.02701 -0.00432 111 6 Cu 1S 0.00003 -0.00152 0.00032 -0.00331 0.00014 112 2S -0.00016 0.00829 -0.05174 0.03967 -0.00158 113 3S -0.00097 0.00462 -0.09120 -0.12610 0.00512 114 4PX -0.00476 -0.00508 0.00205 0.00026 -0.00123 115 4PY -0.00048 0.00679 -0.00630 0.00536 -0.00030 116 4PZ -0.00770 0.00271 -0.00119 -0.00044 -0.00191 117 5PX 0.00790 0.01843 -0.02634 -0.01538 0.00749 118 5PY 0.00166 -0.03259 0.03307 0.02504 -0.00058 119 5PZ 0.01320 -0.01029 0.01616 0.00976 0.01030 120 6PX -0.00328 -0.05188 0.01674 -0.01880 0.01028 121 6PY -0.00130 0.02576 0.01446 0.03464 -0.00097 122 6PZ -0.00955 0.03248 -0.01142 0.01186 0.01432 123 7D 0 -0.24616 0.06444 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0.02756 66 8D-2 0.06839 -0.06138 0.08260 -0.07837 0.14805 67 4 Cu 1S 0.00135 -0.00197 -0.00007 0.00047 -0.00056 68 2S 0.01026 -0.00798 0.03633 -0.01015 -0.00495 69 3S 0.08766 -0.08363 0.00801 0.03372 -0.02591 70 4PX -0.00611 -0.01141 0.00649 -0.00377 -0.00043 71 4PY 0.00543 0.00021 0.00720 0.00536 0.01411 72 4PZ 0.01005 0.01453 -0.00383 0.00478 0.00161 73 5PX 0.03510 0.04282 -0.03547 0.01820 -0.00263 74 5PY -0.02091 -0.00101 -0.03240 -0.03025 -0.06548 75 5PZ -0.03928 -0.08754 0.01512 -0.01338 -0.01254 76 6PX 0.01052 0.02487 0.00153 0.00031 -0.00786 77 6PY -0.00275 0.00432 -0.00988 -0.04361 -0.04642 78 6PZ -0.00293 -0.05593 -0.01243 0.00069 0.00429 79 7D 0 0.05178 0.15670 -0.01896 0.12723 0.07225 80 7D+1 0.07957 -0.00927 0.05387 0.01743 0.02051 81 7D-1 -0.06582 0.00114 0.02254 0.14869 0.16098 82 7D+2 0.01198 -0.01454 0.14829 -0.01272 0.04035 83 7D-2 0.05953 0.04317 0.00882 0.02004 0.28775 84 8D 0 0.01646 0.04940 -0.00653 0.04021 0.02330 85 8D+1 0.02597 -0.00229 0.01616 0.00636 0.00648 86 8D-1 -0.02079 -0.00066 0.00790 0.04776 0.05201 87 8D+2 0.00236 -0.00554 0.04622 -0.00440 0.01301 88 8D-2 0.01798 0.01467 0.00353 0.00815 0.09117 89 5 Cu 1S 0.00136 0.00195 0.00003 0.00048 0.00054 90 2S 0.01003 0.00600 0.03658 -0.00996 0.00540 91 3S 0.08794 0.08184 0.01275 0.03346 0.02441 92 4PX -0.01156 0.01750 0.00682 -0.00610 0.00226 93 4PY 0.00507 -0.00033 0.00714 0.00463 -0.01416 94 4PZ 0.00114 -0.00424 -0.00491 0.00130 0.00088 95 5PX 0.04946 -0.09570 -0.03223 0.02085 -0.01313 96 5PY -0.01991 0.00024 -0.03187 -0.02738 0.06575 97 5PZ -0.01486 0.00210 0.02768 -0.01004 -0.01013 98 6PX 0.00579 -0.06117 0.00871 0.00146 0.00568 99 6PY -0.00289 -0.00580 -0.00934 -0.04128 0.04801 100 6PZ -0.00823 0.00001 0.00401 0.00136 -0.00770 101 7D 0 0.04882 0.04463 0.15032 -0.02583 -0.04945 102 7D+1 0.07981 -0.09783 -0.03568 0.10459 -0.06068 103 7D-1 -0.02248 0.03640 -0.00051 -0.06064 0.32350 104 7D+2 0.01071 -0.11067 0.04802 0.08681 -0.08877 105 7D-2 0.08929 -0.02960 -0.01608 -0.11669 0.02700 106 8D 0 0.01484 0.01434 0.04674 -0.00774 -0.01577 107 8D+1 0.02635 -0.03155 -0.01194 0.03382 -0.01947 108 8D-1 -0.00645 0.01209 -0.00122 -0.02108 0.10294 109 8D+2 0.00236 -0.03402 0.01486 0.02696 -0.02861 110 8D-2 0.02785 -0.01063 -0.00561 -0.03678 0.00944 111 6 Cu 1S -0.00082 0.00002 -0.00094 -0.00006 0.00000 112 2S 0.00670 -0.00032 0.01185 -0.01854 0.00034 113 3S -0.04472 0.00030 -0.01587 0.00538 -0.00022 114 4PX -0.00715 0.00256 -0.01011 0.00897 -0.00430 115 4PY 0.00372 0.00002 0.00277 -0.00485 -0.00006 116 4PZ 0.00451 0.00308 0.00660 -0.00588 -0.00619 117 5PX 0.03048 -0.00868 0.03635 -0.05246 0.01499 118 5PY -0.00986 0.00006 -0.00615 0.02547 0.00004 119 5PZ -0.01930 -0.00976 -0.02386 0.03394 0.02074 120 6PX 0.03522 0.00472 0.01214 -0.04264 0.00313 121 6PY -0.00071 0.00080 -0.01065 0.01466 -0.00031 122 6PZ -0.02249 0.00922 -0.00718 0.02735 0.00260 123 7D 0 -0.01922 -0.03533 0.06059 -0.05357 -0.01965 124 7D+1 0.04649 0.01673 0.06212 0.01306 0.00767 125 7D-1 -0.05224 0.01980 0.01451 0.13782 0.09684 126 7D+2 -0.08032 0.01899 0.05293 -0.08842 0.00956 127 7D-2 0.07651 0.01231 -0.01169 -0.21597 0.06904 128 8D 0 -0.00662 -0.01122 0.01941 -0.01672 -0.00479 129 8D+1 0.01305 0.00536 0.01821 0.00453 0.00170 130 8D-1 -0.01677 0.00651 0.00562 0.04376 0.03031 131 8D+2 -0.02489 0.00598 0.01857 -0.02799 0.00223 132 8D-2 0.02450 0.00411 -0.00522 -0.06856 0.02158 133 7 Cu 1S -0.00107 0.00006 -0.00158 -0.00031 0.00001 134 2S 0.01999 -0.00128 0.03180 -0.03853 0.00070 135 3S -0.06651 0.00078 0.00847 -0.00646 -0.00013 136 4PX -0.00151 -0.00123 -0.00307 0.00537 0.00045 137 4PY 0.00165 0.00005 -0.00498 0.00000 0.00004 138 4PZ 0.00090 -0.00214 0.00208 -0.00345 0.00093 139 5PX -0.02485 -0.01059 0.01801 -0.00936 0.00530 140 5PY 0.01148 -0.00034 -0.00271 0.00388 0.00014 141 5PZ 0.01576 -0.01564 -0.01217 0.00627 0.00782 142 6PX -0.02483 -0.00989 -0.00222 -0.00257 0.01531 143 6PY 0.00760 -0.00088 0.01587 -0.00851 0.00103 144 6PZ 0.01572 -0.01575 0.00042 0.00272 0.02357 145 7D 0 0.08966 0.21294 0.27359 0.30868 0.10952 146 7D+1 -0.21667 -0.14799 0.48202 0.05274 -0.05875 147 7D-1 0.03503 0.47442 0.01459 -0.08646 -0.03274 148 7D+2 0.33987 -0.15865 0.02197 0.47051 -0.07359 149 7D-2 -0.02651 0.29584 0.04575 0.18075 -0.03089 150 8D 0 0.02962 0.06990 0.08951 0.10048 0.03500 151 8D+1 -0.07261 -0.04862 0.15924 0.01611 -0.01871 152 8D-1 0.01064 0.15623 0.00482 -0.02817 -0.01177 153 8D+2 0.11310 -0.05208 0.00578 0.15412 -0.02352 154 8D-2 -0.00733 0.09741 0.01491 0.05882 -0.01074 155 8 Cu 1S 0.00113 -0.00002 0.00091 0.00150 -0.00002 156 2S -0.05243 0.00037 -0.00206 -0.00086 -0.00020 157 3S 0.01943 -0.00158 0.04587 -0.03401 0.00101 158 4PX 0.00276 -0.00163 0.00095 -0.00223 -0.00220 159 4PY -0.00527 -0.00009 0.00052 -0.00318 -0.00007 160 4PZ -0.00162 -0.00238 -0.00072 0.00145 -0.00353 161 5PX 0.00504 -0.00535 0.01482 -0.00736 -0.00367 162 5PY 0.00822 -0.00033 0.00306 0.01281 -0.00045 163 5PZ -0.00378 -0.00695 -0.01001 0.00428 -0.00601 164 6PX 0.00885 -0.00879 0.01253 -0.01111 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0.00044 -0.01321 -0.00260 0.00015 185 5PZ -0.00258 0.00231 -0.00247 0.00334 0.00379 186 10 O 1S 0.00135 0.00003 -0.00189 -0.00018 -0.00001 187 2S -0.00283 -0.00012 0.00597 0.00058 0.00002 188 3S -0.01091 -0.00007 0.00623 0.00079 0.00000 189 4PX 0.04550 -0.00068 -0.02682 -0.00508 -0.00184 190 4PY 0.00754 -0.00034 0.00970 -0.00038 -0.00004 191 4PZ -0.02925 -0.00178 0.01681 0.00324 -0.00289 192 5PX 0.02200 -0.00040 -0.01316 -0.00231 -0.00169 193 5PY 0.00479 -0.00015 0.00352 0.00052 -0.00009 194 5PZ -0.01414 -0.00096 0.00828 0.00141 -0.00263 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26419 -0.26402 -0.26334 -0.26219 -0.26062 1 1 Cu 1S -0.00002 0.00058 -0.00046 0.00000 -0.00109 2 2S -0.00046 0.00817 -0.02137 0.00006 -0.00281 3 3S -0.00033 0.01716 0.03103 -0.00029 -0.04527 4 4PX -0.00562 0.00638 -0.01914 -0.00238 -0.00474 5 4PY -0.00033 0.00168 0.00002 -0.00019 0.01068 6 4PZ -0.00786 -0.00469 0.01248 -0.00369 0.00276 7 5PX 0.02161 -0.03332 0.05527 0.01106 0.01570 8 5PY 0.00105 0.00641 0.02595 0.00052 -0.01334 9 5PZ 0.02991 0.02335 -0.03695 0.01677 -0.00993 10 6PX -0.00433 -0.01141 -0.01292 0.01347 0.00204 11 6PY 0.00026 -0.01235 -0.00027 0.00073 -0.00384 12 6PZ -0.00756 0.00773 0.00867 0.02060 -0.00131 13 7D 0 0.11023 0.04706 0.01305 0.09424 0.06177 14 7D+1 -0.05544 0.03638 -0.06276 -0.04743 -0.06202 15 7D-1 -0.06926 0.03178 -0.00808 -0.02304 -0.05904 16 7D+2 -0.06127 0.04079 0.07895 -0.05361 0.15474 17 7D-2 -0.04726 -0.04762 0.01582 -0.01937 0.10241 18 8D 0 0.02969 0.01372 0.00618 0.02800 0.01931 19 8D+1 -0.01487 0.01122 -0.01776 -0.01409 -0.01887 20 8D-1 -0.02134 0.00912 -0.00114 -0.00707 -0.01871 21 8D+2 -0.01634 0.01158 0.02674 -0.01593 0.04788 22 8D-2 -0.01445 -0.01377 0.00315 -0.00591 0.03242 23 2 Cu 1S 0.00028 0.00083 -0.00202 0.00076 -0.00002 24 2S 0.02209 -0.00974 0.03747 -0.00409 -0.01376 25 3S 0.06006 0.01410 -0.04900 0.06175 -0.05716 26 4PX 0.00490 -0.00362 0.00425 0.00041 -0.00458 27 4PY -0.00160 -0.00441 -0.00112 -0.00362 0.00365 28 4PZ 0.00381 -0.00440 0.00217 0.00115 -0.00049 29 5PX -0.02680 0.00850 0.00300 -0.01599 0.02827 30 5PY 0.00049 0.01625 0.00631 0.02807 -0.02275 31 5PZ -0.03235 0.01334 0.00413 -0.00420 -0.00205 32 6PX -0.01703 0.01024 0.00876 -0.01267 0.00904 33 6PY -0.01512 0.00697 -0.01265 0.02875 -0.01409 34 6PZ 0.00013 0.00760 0.00675 0.01680 -0.00230 35 7D 0 -0.11405 -0.02199 -0.00884 -0.11428 -0.05191 36 7D+1 -0.25178 0.13732 0.08672 0.02976 -0.04643 37 7D-1 -0.06788 -0.16353 -0.12688 0.32223 -0.01197 38 7D+2 -0.36134 0.30097 -0.03481 -0.14171 0.19079 39 7D-2 0.09992 0.11813 0.07763 0.22679 -0.15105 40 8D 0 -0.03727 -0.00878 -0.00293 -0.03695 -0.01622 41 8D+1 -0.07978 0.04540 0.02767 0.01046 -0.01558 42 8D-1 -0.02281 -0.05295 -0.04202 0.10423 -0.00444 43 8D+2 -0.11728 0.09730 -0.01207 -0.04652 0.06296 44 8D-2 0.03377 0.03854 0.02516 0.07383 -0.04939 45 3 Cu 1S -0.00036 0.00080 -0.00202 -0.00076 -0.00003 46 2S -0.02096 -0.01147 0.03787 0.00406 -0.01381 47 3S -0.06128 0.00847 -0.04883 -0.06164 -0.05697 48 4PX 0.00123 0.00276 -0.00025 0.00077 -0.00150 49 4PY 0.00221 -0.00389 -0.00135 0.00369 0.00379 50 4PZ 0.00548 0.00577 -0.00477 0.00064 0.00421 51 5PX -0.01802 -0.01048 -0.00229 0.00357 0.01388 52 5PY -0.00388 0.01464 0.00585 -0.02868 -0.02330 53 5PZ -0.03639 -0.01710 -0.00439 -0.01486 -0.02389 54 6PX 0.00673 -0.00236 -0.00181 0.02145 0.00614 55 6PY 0.01408 0.00689 -0.01358 -0.02809 -0.01402 56 6PZ -0.01545 -0.01413 -0.00994 -0.00321 -0.00677 57 7D 0 0.36450 0.34560 0.03105 0.02428 0.11028 58 7D+1 0.11420 -0.03451 0.05609 -0.01941 -0.13651 59 7D-1 0.10753 -0.00096 -0.01680 0.34735 0.15143 60 7D+2 0.19202 0.11140 -0.06895 0.14677 0.08891 61 7D-2 -0.09966 0.19474 0.14761 0.21044 -0.05057 62 8D 0 0.11688 0.11275 0.00923 0.00779 0.03601 63 8D+1 0.03599 -0.01163 0.01809 -0.00710 -0.04469 64 8D-1 0.03573 -0.00052 -0.00518 0.11278 0.04976 65 8D+2 0.06338 0.03453 -0.02275 0.04819 0.03006 66 8D-2 -0.03358 0.06297 0.04866 0.06789 -0.01600 67 4 Cu 1S 0.00207 -0.00082 0.00182 0.00010 0.00106 68 2S -0.00727 -0.01044 -0.04990 -0.00207 0.00638 69 3S 0.09917 -0.04301 0.08975 0.01696 0.10748 70 4PX 0.00026 -0.00123 -0.00240 -0.00639 0.00219 71 4PY 0.00030 0.00598 -0.00146 -0.00526 -0.00337 72 4PZ -0.00130 0.00123 0.00282 0.00673 0.00325 73 5PX 0.01437 0.00222 0.00179 0.03287 -0.00064 74 5PY -0.00134 -0.01380 -0.00908 0.01808 0.01683 75 5PZ 0.00968 -0.00449 0.02264 -0.03802 -0.00793 76 6PX 0.03586 -0.00749 0.01236 0.03507 0.00271 77 6PY -0.00350 -0.01130 0.00591 0.00098 0.01614 78 6PZ -0.01003 0.00721 0.00817 -0.03913 0.00420 79 7D 0 0.17751 0.10731 -0.04694 0.12702 0.12611 80 7D+1 0.03610 0.01753 -0.14908 0.05599 0.11367 81 7D-1 0.07109 -0.04344 0.12103 -0.15010 -0.02119 82 7D+2 -0.07859 0.04976 0.16124 -0.09938 0.05159 83 7D-2 0.02140 0.11701 0.04494 -0.20862 -0.13974 84 8D 0 0.05663 0.03408 -0.01403 0.03976 0.03732 85 8D+1 0.01162 0.00548 -0.04591 0.01877 0.03707 86 8D-1 0.02280 -0.01362 0.03910 -0.04742 -0.00769 87 8D+2 -0.02474 0.01624 0.04960 -0.03233 0.01487 88 8D-2 0.00625 0.03943 0.01368 -0.06659 -0.04445 89 5 Cu 1S -0.00199 -0.00099 0.00185 -0.00012 0.00105 90 2S 0.00722 -0.00978 -0.04974 0.00246 0.00629 91 3S -0.09491 -0.05132 0.09109 -0.01802 0.10721 92 4PX -0.00111 -0.00194 -0.00336 0.00859 -0.00193 93 4PY -0.00085 0.00594 -0.00146 0.00537 -0.00346 94 4PZ -0.00028 0.00029 0.00102 -0.00335 -0.00315 95 5PX 0.00191 0.00576 -0.02050 -0.04720 0.00628 96 5PY 0.00337 -0.01343 -0.01042 -0.01900 0.01658 97 5PZ 0.01691 0.00212 -0.01035 0.01550 0.00292 98 6PX -0.02333 -0.01132 -0.00339 -0.04936 -0.00312 99 6PY 0.00487 -0.01101 0.00507 -0.00204 0.01544 100 6PZ 0.02789 0.00685 -0.01498 0.01621 -0.00497 101 7D 0 0.07232 0.03365 0.04107 0.08677 0.06808 102 7D+1 -0.17880 0.04695 -0.18313 -0.14472 0.13483 103 7D-1 0.05141 -0.07990 -0.08929 -0.25060 0.14679 104 7D+2 -0.08110 0.09337 0.12541 0.00096 0.07552 105 7D-2 0.03613 0.09992 -0.09483 -0.06010 -0.02756 106 8D 0 0.02278 0.01108 0.01255 0.02734 0.02181 107 8D+1 -0.05694 0.01472 -0.05602 -0.04657 0.04224 108 8D-1 0.01604 -0.02751 -0.02808 -0.07978 0.04691 109 8D+2 -0.02604 0.02999 0.03906 0.00154 0.02070 110 8D-2 0.01182 0.03254 -0.03093 -0.01867 -0.00814 111 6 Cu 1S -0.00004 0.00105 -0.00074 0.00000 -0.00021 112 2S 0.00081 -0.02310 0.00018 0.00022 -0.04150 113 3S -0.00201 0.06553 0.02747 -0.00049 0.01799 114 4PX -0.00733 0.00059 -0.00952 0.00076 -0.00138 115 4PY -0.00050 0.00540 0.00991 -0.00006 0.00550 116 4PZ -0.01105 -0.00109 0.00599 0.00108 0.00063 117 5PX 0.03284 -0.01711 0.03216 -0.00373 0.01349 118 5PY 0.00237 -0.02911 -0.04001 0.00020 -0.04412 119 5PZ 0.04859 0.01429 -0.02020 -0.00566 -0.00686 120 6PX 0.02273 -0.01176 0.03581 -0.00268 0.01690 121 6PY 0.00170 -0.01829 -0.02600 0.00014 -0.00951 122 6PZ 0.03386 0.00987 -0.02265 -0.00376 -0.01040 123 7D 0 -0.01355 0.29505 0.09026 -0.04391 0.04034 124 7D+1 -0.01267 0.24534 0.05881 0.01465 -0.01554 125 7D-1 0.09778 0.05552 -0.01070 0.09536 0.05606 126 7D+2 -0.01529 0.29468 0.10146 0.01468 0.09103 127 7D-2 0.06654 -0.03051 0.03015 0.06335 -0.07574 128 8D 0 -0.00490 0.09269 0.02898 -0.01691 0.01241 129 8D+1 -0.00372 0.07705 0.01766 0.00620 -0.00497 130 8D-1 0.03185 0.01798 -0.00337 0.02998 0.01697 131 8D+2 -0.00451 0.09276 0.03370 0.00639 0.02816 132 8D-2 0.02171 -0.01034 0.00959 0.02004 -0.02281 133 7 Cu 1S 0.00004 -0.00091 0.00150 0.00000 0.00005 134 2S -0.00175 0.02938 -0.10548 0.00024 -0.01438 135 3S -0.00148 0.01261 -0.15170 0.00088 -0.01544 136 4PX -0.00212 -0.00231 0.01281 -0.00178 -0.00413 137 4PY 0.00014 -0.00500 0.01135 -0.00013 0.00400 138 4PZ -0.00361 0.00145 -0.00866 -0.00266 0.00255 139 5PX 0.01046 -0.00417 -0.04806 0.00132 0.02131 140 5PY -0.00098 0.03085 -0.05932 0.00024 -0.02715 141 5PZ 0.01641 0.00270 0.03284 0.00154 -0.01301 142 6PX -0.00095 0.00299 -0.02640 -0.01102 0.00687 143 6PY -0.00100 0.02214 -0.01463 -0.00045 -0.01874 144 6PZ -0.00090 -0.00284 0.01736 -0.01716 -0.00389 145 7D 0 0.21009 0.05270 -0.07813 -0.07995 0.16383 146 7D+1 -0.11480 -0.03487 -0.23802 0.04236 0.34353 147 7D-1 0.08472 0.12059 -0.33023 0.01145 -0.01427 148 7D+2 -0.13397 0.11449 0.04588 0.04544 -0.02255 149 7D-2 0.05931 -0.17246 0.49714 0.00880 0.04617 150 8D 0 0.06976 0.01655 -0.02541 -0.02693 0.05461 151 8D+1 -0.03810 -0.01094 -0.07644 0.01423 0.11314 152 8D-1 0.02812 0.03975 -0.10818 0.00423 -0.00485 153 8D+2 -0.04437 0.03576 0.01399 0.01528 -0.00632 154 8D-2 0.01966 -0.05698 0.16287 0.00321 0.01557 155 8 Cu 1S -0.00003 0.00080 0.00036 0.00001 -0.00060 156 2S 0.00126 -0.04667 -0.05546 0.00054 -0.01189 157 3S 0.00122 -0.04684 -0.03310 0.00113 -0.05745 158 4PX -0.00072 0.00372 0.00346 -0.00022 0.00174 159 4PY 0.00007 -0.00355 -0.00420 0.00003 -0.00085 160 4PZ -0.00087 -0.00234 -0.00211 -0.00025 -0.00107 161 5PX 0.00452 -0.01427 -0.00617 -0.00266 -0.00559 162 5PY 0.00003 0.01047 0.01503 -0.00044 0.01825 163 5PZ 0.00592 0.00918 0.00343 -0.00454 0.00294 164 6PX -0.00944 0.00329 -0.00183 -0.00523 -0.01172 165 6PY -0.00074 0.01245 0.02658 -0.00057 0.01096 166 6PZ -0.01414 -0.00332 0.00031 -0.00800 0.00729 167 7D 0 -0.21695 -0.17236 0.03671 0.28334 0.24653 168 7D+1 0.11293 -0.19640 0.05752 -0.13617 0.26382 169 7D-1 0.18488 0.01047 0.13009 -0.17633 0.22733 170 7D+2 0.11877 -0.10550 0.01734 -0.14996 0.21749 171 7D-2 0.12812 -0.03070 -0.19980 -0.12366 -0.30574 172 8D 0 -0.07213 -0.05699 0.01215 0.09410 0.08158 173 8D+1 0.03758 -0.06524 0.01952 -0.04530 0.08737 174 8D-1 0.06085 0.00372 0.04298 -0.05738 0.07498 175 8D+2 0.03950 -0.03457 0.00530 -0.04989 0.07187 176 8D-2 0.04222 -0.01056 -0.06601 -0.04031 -0.10078 177 9 C 1S 0.00007 -0.00279 -0.00813 0.00008 -0.01431 178 2S -0.00013 0.00509 0.01694 -0.00017 0.02960 179 3S -0.00054 0.02129 0.04408 -0.00046 0.07932 180 4PX 0.00511 -0.00182 0.00751 0.00014 -0.00882 181 4PY 0.00014 0.00737 0.02903 -0.00021 0.04027 182 4PZ 0.00757 0.00134 -0.00600 0.00007 0.00406 183 5PX 0.00224 -0.00089 -0.00037 -0.00043 0.00122 184 5PY -0.00012 0.00816 0.00745 -0.00009 0.00039 185 5PZ 0.00339 0.00045 -0.00004 -0.00069 -0.00085 186 10 O 1S 0.00000 0.00025 0.00140 -0.00002 0.00319 187 2S 0.00003 -0.00124 -0.00408 0.00005 -0.00802 188 3S -0.00007 0.00092 -0.00570 0.00007 -0.01939 189 4PX -0.00841 0.00373 -0.01852 -0.00054 0.00424 190 4PY -0.00048 -0.00279 -0.02480 0.00012 -0.03069 191 4PZ -0.01238 -0.00300 0.01303 -0.00073 -0.00138 192 5PX -0.00516 0.00216 -0.01053 -0.00031 0.00075 193 5PY -0.00030 -0.00155 -0.01202 0.00004 -0.01299 194 5PZ -0.00763 -0.00177 0.00733 -0.00044 0.00013 71 72 73 74 75 O O O O O EIGENVALUES -- -0.25942 -0.25815 -0.25593 -0.25505 -0.25450 1 1 Cu 1S 0.00000 0.00027 0.00000 0.00050 -0.00001 2 2S 0.00003 -0.00923 0.00007 -0.00879 -0.00004 3 3S -0.00049 0.00357 -0.00024 0.02651 -0.00062 4 4PX -0.00207 -0.00505 0.00460 0.00264 -0.00007 5 4PY -0.00008 -0.00045 0.00017 0.00902 0.00018 6 4PZ -0.00319 0.00330 0.00709 -0.00197 -0.00009 7 5PX 0.00844 0.01766 -0.01860 -0.01613 0.00177 8 5PY 0.00029 0.01084 -0.00097 -0.00562 -0.00026 9 5PZ 0.01280 -0.01188 -0.02897 0.01041 0.00280 10 6PX 0.01154 -0.02135 0.00269 0.00333 0.00318 11 6PY 0.00062 -0.00458 0.00018 -0.00269 0.00003 12 6PZ 0.01731 0.01393 0.00410 -0.00208 0.00439 13 7D 0 -0.01495 -0.01199 -0.11458 0.03581 -0.02494 14 7D+1 0.00925 -0.05901 0.05375 0.03450 0.01314 15 7D-1 -0.03718 0.01854 0.08875 -0.03867 -0.00656 16 7D+2 0.01104 0.03444 0.05973 0.02859 0.01698 17 7D-2 -0.02302 -0.03002 0.06181 0.06580 -0.00039 18 8D 0 -0.00559 -0.00349 -0.03366 0.01062 -0.00670 19 8D+1 0.00340 -0.01725 0.01568 0.01074 0.00354 20 8D-1 -0.01256 0.00680 0.02805 -0.01276 -0.00147 21 8D+2 0.00403 0.01027 0.01741 0.00790 0.00463 22 8D-2 -0.00777 -0.01089 0.01943 0.02151 0.00022 23 2 Cu 1S -0.00006 0.00025 -0.00026 0.00110 -0.00056 24 2S -0.00684 -0.00315 -0.02011 -0.02179 -0.00436 25 3S 0.04927 0.00798 -0.00706 -0.00277 -0.02096 26 4PX 0.00460 -0.00191 0.00213 -0.00469 -0.00230 27 4PY 0.00044 -0.00248 0.00585 0.00210 -0.00094 28 4PZ -0.00081 0.00049 -0.00003 -0.00313 0.00132 29 5PX -0.03173 0.00795 -0.01038 0.01118 0.01525 30 5PY 0.00736 0.02108 -0.02887 -0.01205 0.00527 31 5PZ 0.00556 -0.01099 0.00888 0.01328 -0.00305 32 6PX -0.01124 0.00142 -0.00817 -0.00022 0.00255 33 6PY 0.01683 -0.00104 -0.01077 -0.00304 0.00118 34 6PZ 0.02571 -0.00819 0.01128 0.00649 0.01110 35 7D 0 0.24336 0.03689 0.31297 -0.05475 0.02147 36 7D+1 -0.07307 -0.13187 -0.01271 0.11304 -0.04343 37 7D-1 -0.01180 -0.01901 -0.07823 0.01060 0.00953 38 7D+2 -0.16949 0.13927 -0.08123 0.07219 0.13075 39 7D-2 0.09023 0.19525 -0.28071 -0.16854 0.00870 40 8D 0 0.07811 0.01226 0.10014 -0.01826 0.00616 41 8D+1 -0.02401 -0.04371 -0.00326 0.03750 -0.01502 42 8D-1 -0.00278 -0.00559 -0.02567 0.00286 0.00320 43 8D+2 -0.05421 0.04609 -0.02752 0.02304 0.04240 44 8D-2 0.02954 0.06478 -0.09275 -0.05640 0.00255 45 3 Cu 1S 0.00006 0.00025 0.00025 0.00110 0.00056 46 2S 0.00664 -0.00309 0.02026 -0.02159 0.00356 47 3S -0.04998 0.00785 0.00700 -0.00323 0.02022 48 4PX -0.00264 -0.00115 -0.00073 0.00087 0.00203 49 4PY -0.00026 -0.00245 -0.00578 0.00229 0.00110 50 4PZ 0.00387 0.00171 0.00213 0.00552 -0.00148 51 5PX 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8D 0 0.02622 -0.02444 -0.04023 0.02542 0.08871 151 8D+1 -0.01303 -0.00404 0.02068 -0.01601 -0.04261 152 8D-1 0.00443 -0.02521 0.00725 -0.01779 -0.05067 153 8D+2 -0.01566 -0.04176 0.02204 0.05822 -0.04788 154 8D-2 0.00150 0.03442 0.00580 0.03332 -0.03503 155 8 Cu 1S 0.00000 -0.00145 0.00000 -0.00038 -0.00002 156 2S -0.00002 0.04874 -0.00037 0.05904 0.00033 157 3S -0.00023 0.07188 -0.00078 0.12445 0.00016 158 4PX -0.00261 -0.00579 -0.00081 -0.00837 -0.00279 159 4PY -0.00015 0.00597 -0.00012 0.01146 -0.00010 160 4PZ -0.00405 0.00352 -0.00135 0.00504 -0.00420 161 5PX 0.00779 0.01689 0.00173 0.04414 0.02003 162 5PY 0.00056 -0.04520 0.00038 -0.04278 0.00089 163 5PZ 0.01217 -0.00926 0.00319 -0.02733 0.03043 164 6PX -0.00562 0.00266 -0.00187 0.03184 0.00533 165 6PY -0.00040 -0.02168 -0.00004 -0.00977 0.00037 166 6PZ -0.00819 -0.00084 -0.00252 -0.02044 0.00814 167 7D 0 0.33286 0.24050 0.04642 0.13028 0.22998 168 7D+1 -0.16510 0.05211 -0.02366 0.29049 -0.13037 169 7D-1 -0.11511 -0.14980 -0.07242 -0.29287 0.20333 170 7D+2 -0.18313 0.34905 -0.02329 -0.06723 -0.14939 171 7D-2 -0.09121 0.27606 -0.05185 0.46615 0.12575 172 8D 0 0.10919 0.07841 0.01504 0.04328 0.07519 173 8D+1 -0.05412 0.01479 -0.00765 0.09702 -0.04261 174 8D-1 -0.03838 -0.04920 -0.02407 -0.09616 0.06686 175 8D+2 -0.06003 0.11574 -0.00749 -0.02268 -0.04887 176 8D-2 -0.03032 0.09058 -0.01721 0.15312 0.04135 177 9 C 1S 0.00000 -0.00158 0.00006 -0.00757 -0.00021 178 2S 0.00001 0.00392 -0.00012 0.01591 0.00045 179 3S 0.00001 0.00792 -0.00039 0.03981 0.00113 180 4PX 0.00435 0.00589 -0.00552 -0.01312 0.00046 181 4PY 0.00024 0.00797 -0.00047 0.01705 0.00058 182 4PZ 0.00676 -0.00407 -0.00866 0.00779 0.00121 183 5PX 0.00055 0.00130 -0.00191 -0.00502 -0.00039 184 5PY -0.00004 0.00003 -0.00020 0.00630 -0.00001 185 5PZ 0.00081 -0.00082 -0.00301 0.00303 -0.00054 186 10 O 1S 0.00000 0.00012 -0.00001 0.00152 0.00005 187 2S -0.00001 -0.00027 0.00004 -0.00478 -0.00013 188 3S -0.00006 -0.00086 0.00004 -0.00502 -0.00027 189 4PX 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-0.01131 0.01106 14 7D+1 0.07341 0.00734 -0.02355 0.00582 0.05607 15 7D-1 0.09211 0.03487 0.03852 -0.02115 0.01698 16 7D+2 -0.13614 0.00689 -0.02566 0.00810 -0.02737 17 7D-2 -0.15000 0.02247 0.02449 -0.01296 -0.02639 18 8D 0 -0.01545 -0.00505 0.01172 -0.00398 0.00289 19 8D+1 0.02137 0.00211 -0.00665 0.00203 0.01652 20 8D-1 0.02850 0.01145 0.01213 -0.00590 0.00487 21 8D+2 -0.04223 0.00196 -0.00724 0.00276 -0.00867 22 8D-2 -0.04655 0.00737 0.00777 -0.00359 -0.00764 23 2 Cu 1S 0.00008 0.00025 0.00005 -0.00009 0.00022 24 2S 0.03119 -0.01637 -0.00368 0.00023 -0.01253 25 3S 0.00612 -0.00587 0.01600 -0.00267 -0.00393 26 4PX 0.00470 -0.00582 0.00155 0.00135 -0.00215 27 4PY -0.00532 0.00753 0.00392 0.00730 -0.00380 28 4PZ -0.00466 0.00833 -0.00614 -0.00248 0.00607 29 5PX -0.01125 0.01104 -0.00504 -0.00301 0.00815 30 5PY 0.02012 -0.03261 -0.01829 -0.02449 0.01727 31 5PZ 0.02378 -0.04335 0.03406 0.01050 -0.02103 32 6PX -0.00264 0.00738 -0.01123 -0.00113 -0.00467 33 6PY 0.00067 -0.00441 0.00298 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0.00825 0.00032 0.00037 54 6PX -0.00589 -0.01320 0.01871 0.00507 0.00469 55 6PY 0.00062 0.00421 -0.00246 0.01246 0.00924 56 6PZ 0.00007 0.00219 -0.00390 0.00034 0.00693 57 7D 0 0.03091 0.10451 -0.06250 0.00352 -0.02879 58 7D+1 0.06269 0.38006 -0.14726 -0.05172 -0.08306 59 7D-1 -0.14588 -0.22978 -0.14214 -0.08570 -0.13577 60 7D+2 -0.20126 0.09874 0.31648 0.10778 0.09122 61 7D-2 0.04722 0.01726 -0.13274 0.14326 -0.05061 62 8D 0 0.01051 0.03382 -0.01995 0.00098 -0.00939 63 8D+1 0.02092 0.12335 -0.04959 -0.01684 -0.02632 64 8D-1 -0.04836 -0.07584 -0.04652 -0.02801 -0.04440 65 8D+2 -0.06545 0.02983 0.10312 0.03462 0.03017 66 8D-2 0.01530 0.00698 -0.04200 0.04581 -0.01617 67 4 Cu 1S -0.00133 -0.00074 0.00105 0.00068 0.00066 68 2S 0.00328 -0.00306 0.02418 0.00808 0.01027 69 3S -0.09212 -0.04589 0.08869 0.02232 0.03524 70 4PX -0.00218 0.00011 -0.00116 0.00104 0.00606 71 4PY -0.00032 -0.00031 0.00564 -0.00834 0.00258 72 4PZ 0.00156 -0.00275 0.00691 0.00188 -0.00424 73 5PX -0.00538 0.00013 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0.15219 16 7D+2 -0.01378 0.11560 0.01172 -0.11245 -0.04171 17 7D-2 0.07355 0.07765 0.03829 0.08291 0.09581 18 8D 0 0.00429 0.02175 -0.00576 -0.00994 0.01025 19 8D+1 0.01570 -0.00062 0.00182 0.00790 -0.00684 20 8D-1 -0.01702 -0.01429 0.02198 -0.01254 0.03161 21 8D+2 -0.00842 0.03655 0.00174 -0.02560 -0.00780 22 8D-2 0.02662 0.02566 0.01439 0.01757 0.01995 23 2 Cu 1S 0.00205 0.00101 -0.00239 -0.00179 -0.00215 24 2S -0.21509 -0.08671 -0.24914 0.01836 -0.02282 25 3S 0.01469 -0.00886 -0.12612 -0.05098 -0.06327 26 4PX -0.00414 -0.00624 -0.00633 0.00147 -0.00004 27 4PY 0.00471 -0.01920 -0.00048 0.04432 0.02760 28 4PZ -0.01897 -0.00334 0.02766 0.00320 0.00516 29 5PX -0.03012 0.00131 -0.00645 0.01796 0.00993 30 5PY -0.01812 0.06156 0.00083 -0.12754 -0.08610 31 5PZ 0.04977 0.00632 -0.08265 -0.00279 -0.02356 32 6PX -0.02627 -0.00900 -0.01941 0.01974 0.00278 33 6PY 0.02940 0.01056 0.01992 -0.13817 -0.10039 34 6PZ 0.01215 0.00383 -0.00657 -0.04460 -0.00172 35 7D 0 0.06533 0.02607 -0.03934 -0.00041 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-0.04144 76 6PX -0.04487 0.00088 -0.06296 0.05373 -0.10237 77 6PY -0.02382 0.01339 -0.02466 0.09381 0.07148 78 6PZ 0.03103 0.01909 -0.02789 -0.09410 0.04754 79 7D 0 -0.10425 0.01067 0.03333 -0.02807 -0.00315 80 7D+1 -0.05508 -0.00861 0.12733 0.00705 0.01497 81 7D-1 0.08157 -0.17768 -0.00687 -0.05758 0.02736 82 7D+2 0.17710 0.05725 0.01597 -0.02283 -0.00878 83 7D-2 -0.00210 -0.09766 0.02115 0.07037 -0.02310 84 8D 0 -0.03603 0.00294 0.01050 -0.00806 -0.00137 85 8D+1 -0.01923 -0.00343 0.04140 0.00207 0.00367 86 8D-1 0.02674 -0.05873 -0.00325 -0.01712 0.01031 87 8D+2 0.05898 0.01772 0.00588 -0.00779 -0.00269 88 8D-2 0.00002 -0.03462 0.00692 0.02167 -0.00551 89 5 Cu 1S -0.00088 0.00122 -0.00159 0.00064 -0.00357 90 2S 0.08807 -0.00150 -0.23555 0.05245 -0.09894 91 3S -0.03018 0.06984 0.03646 -0.00421 -0.06379 92 4PX 0.04236 0.00797 0.02825 0.01434 0.00411 93 4PY 0.01012 -0.05439 -0.00408 0.00005 0.02551 94 4PZ -0.01178 -0.00271 0.00756 -0.00389 0.01008 95 5PX -0.10763 -0.02450 -0.07536 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0.00055 -0.08000 -0.00038 135 3S 0.04088 -0.11272 0.00029 -0.01164 -0.00036 136 4PX -0.00407 0.01634 0.01407 0.00759 -0.00276 137 4PY -0.00928 -0.01013 0.00073 -0.03386 0.00009 138 4PZ 0.00296 -0.01023 0.02175 -0.00385 -0.00394 139 5PX -0.02075 -0.02654 -0.04464 0.00753 0.00083 140 5PY 0.00443 0.03374 -0.00233 0.11007 -0.00079 141 5PZ 0.01333 0.01597 -0.06872 -0.00850 -0.00008 142 6PX 0.00483 -0.00123 0.00546 -0.05677 0.04301 143 6PY -0.04100 0.01240 0.00030 0.17742 0.00126 144 6PZ -0.00178 0.00038 0.00837 0.03121 0.06481 145 7D 0 0.01475 0.04341 -0.08911 -0.00351 0.02663 146 7D+1 -0.03531 -0.03974 0.04347 -0.03198 -0.01466 147 7D-1 -0.02487 0.00724 0.04494 0.02259 0.02716 148 7D+2 0.05422 0.11122 0.04807 0.02464 -0.01727 149 7D-2 0.04142 -0.00275 0.03275 -0.03465 0.01697 150 8D 0 0.00474 0.01331 -0.02934 -0.00032 0.00783 151 8D+1 -0.01500 -0.01228 0.01429 -0.00932 -0.00427 152 8D-1 -0.01016 0.00518 0.01550 0.00911 0.00716 153 8D+2 0.02041 0.03455 0.01579 0.00867 -0.00505 154 8D-2 0.01666 -0.00536 0.01124 -0.01385 0.00445 155 8 Cu 1S -0.00039 0.00062 0.00000 0.00343 0.00005 156 2S 0.13318 0.33171 -0.00039 0.13125 0.00100 157 3S -0.01347 0.08669 0.00005 0.05147 0.00092 158 4PX 0.00776 -0.01617 0.01164 0.02116 0.01757 159 4PY 0.01415 -0.00273 0.00063 0.01024 0.00075 160 4PZ -0.00553 0.01060 0.01790 -0.01398 0.02722 161 5PX -0.03666 0.01679 -0.03785 -0.10558 -0.06222 162 5PY -0.02226 0.04149 -0.00208 -0.00874 -0.00268 163 5PZ 0.02456 -0.01246 -0.05823 0.06849 -0.09628 164 6PX -0.01082 -0.00715 0.00395 -0.01252 0.01037 165 6PY 0.00020 0.02806 0.00016 0.04642 0.00086 166 6PZ 0.00698 0.00370 0.00588 0.00694 0.01573 167 7D 0 0.03992 -0.03475 -0.06588 0.00168 -0.03059 168 7D+1 -0.07308 0.03511 0.03753 -0.03754 0.01801 169 7D-1 0.04623 0.00601 -0.06777 -0.00391 -0.03884 170 7D+2 0.13885 -0.09030 0.04274 0.03636 0.02009 171 7D-2 -0.06298 -0.01643 -0.04099 0.00666 -0.02382 172 8D 0 0.01236 -0.01166 -0.02123 0.00116 -0.00904 173 8D+1 -0.02773 0.00932 0.01213 -0.01260 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0.00222 -0.07497 -0.00835 194 5PZ -0.02605 0.00290 0.05897 0.11178 -0.24338 86 87 88 89 90 V V V V V EIGENVALUES -- -0.08452 -0.06897 -0.06161 -0.04555 -0.04066 1 1 Cu 1S -0.00340 0.00001 0.00210 0.00816 0.00033 2 2S -0.15104 0.00028 0.06944 0.24949 0.02728 3 3S 0.01422 0.00098 0.13139 -0.00445 0.10858 4 4PX -0.01359 0.00545 0.00958 0.00802 0.00660 5 4PY 0.02403 0.00019 0.00047 -0.02876 0.00399 6 4PZ 0.00792 0.00830 -0.00611 -0.00403 -0.00433 7 5PX 0.03469 -0.02096 -0.06722 -0.04114 -0.01881 8 5PY -0.07076 -0.00042 0.04637 0.07181 0.04440 9 5PZ -0.01974 -0.03163 0.04149 0.02347 0.01053 10 6PX -0.03524 0.01199 0.03327 -0.13386 0.02113 11 6PY -0.05103 0.00076 0.04400 0.07216 -0.02339 12 6PZ 0.02487 0.01844 -0.02328 0.08434 -0.01283 13 7D 0 -0.00877 0.06355 -0.01861 -0.02048 -0.06183 14 7D+1 0.05845 -0.03129 -0.06011 0.03738 -0.03399 15 7D-1 0.00914 -0.02671 0.07054 0.03118 -0.01301 16 7D+2 -0.06612 -0.03497 0.02969 -0.06469 -0.07792 17 7D-2 -0.01606 -0.02035 -0.11126 -0.05203 0.00976 18 8D 0 -0.00085 0.01360 -0.00598 -0.00787 -0.01449 19 8D+1 0.01514 -0.00672 -0.01226 0.00533 -0.00925 20 8D-1 0.00146 -0.00536 0.01534 0.00968 -0.00181 21 8D+2 -0.01478 -0.00751 0.00239 -0.01714 -0.01697 22 8D-2 -0.00253 -0.00413 -0.02454 -0.01632 0.00040 23 2 Cu 1S 0.00661 0.00995 0.00724 -0.00403 0.00048 24 2S 0.09787 0.24979 0.11255 -0.03909 -0.02512 25 3S 0.12931 0.20617 0.17691 -0.02123 0.04429 26 4PX -0.04430 -0.03132 -0.02408 0.02335 -0.00880 27 4PY -0.00982 -0.00529 0.02578 0.02666 0.01092 28 4PZ 0.02946 -0.00593 -0.00705 0.03182 -0.06064 29 5PX 0.15885 0.18899 0.10568 -0.10908 0.03113 30 5PY 0.03066 0.00743 -0.09884 -0.08754 -0.03640 31 5PZ -0.10609 0.01115 0.01960 -0.12412 0.22116 32 6PX 0.08923 0.10369 0.07462 -0.09268 0.04684 33 6PY 0.00115 0.00620 0.00931 -0.09846 -0.07111 34 6PZ -0.04737 0.05289 0.03163 -0.04836 0.17256 35 7D 0 -0.04655 0.04051 -0.03563 0.02927 0.00126 36 7D+1 -0.02031 -0.00862 0.01036 -0.02400 0.02894 37 7D-1 0.01736 -0.00289 -0.02169 -0.00768 -0.01209 38 7D+2 0.05564 0.00540 -0.01519 0.00640 0.01395 39 7D-2 0.00959 0.00549 -0.03073 -0.04127 -0.01522 40 8D 0 -0.01384 0.00740 -0.00813 0.00582 0.00083 41 8D+1 -0.00668 -0.00230 0.00353 -0.00844 0.01059 42 8D-1 0.00589 -0.00134 -0.00701 -0.00313 -0.00343 43 8D+2 0.01822 0.00189 -0.00344 -0.00102 0.00305 44 8D-2 0.00303 0.00175 -0.00893 -0.01357 -0.00573 45 3 Cu 1S 0.00662 -0.00994 0.00726 -0.00403 0.00048 46 2S 0.09793 -0.24940 0.11326 -0.03875 -0.02518 47 3S 0.12924 -0.20606 0.17637 -0.02191 0.04495 48 4PX -0.04463 0.00706 -0.00421 -0.02038 0.05149 49 4PY -0.00992 0.00417 0.02688 0.02476 0.01403 50 4PZ 0.02896 -0.03128 0.02375 -0.03538 0.03204 51 5PX 0.16051 -0.06614 0.02861 0.07185 -0.18827 52 5PY 0.03097 -0.00159 -0.10317 -0.07966 -0.04770 53 5PZ -0.10334 0.17749 -0.10071 0.15340 -0.11595 54 6PX 0.07984 0.00656 0.00126 0.00927 -0.13700 55 6PY 0.00053 -0.00032 0.00610 -0.09440 -0.08084 56 6PZ -0.06233 0.11642 -0.08190 0.10798 -0.10950 57 7D 0 0.04013 0.01147 0.00174 -0.02154 0.02684 58 7D+1 -0.06333 -0.01816 -0.01161 -0.00042 0.01433 59 7D-1 -0.01431 0.00274 0.03506 0.04080 0.02133 60 7D+2 0.00778 -0.03545 -0.04021 0.03252 -0.00297 61 7D-2 -0.01429 -0.00790 0.00431 -0.00815 0.00525 62 8D 0 0.01276 0.00186 0.00097 -0.00871 0.00827 63 8D+1 -0.01986 -0.00247 -0.00201 -0.00182 0.00630 64 8D-1 -0.00463 0.00086 0.01063 0.01329 0.00742 65 8D+2 0.00360 -0.00723 -0.00977 0.00629 -0.00194 66 8D-2 -0.00482 -0.00251 0.00208 -0.00245 0.00095 67 4 Cu 1S -0.00033 0.00683 0.00008 -0.00849 0.00356 68 2S -0.13972 0.19919 -0.02895 -0.16907 0.00127 69 3S 0.19756 -0.03077 -0.05540 -0.16875 0.15396 70 4PX 0.03651 0.04006 0.01079 -0.03188 0.00946 71 4PY -0.00165 0.00660 0.00658 0.02213 0.01394 72 4PZ -0.00454 -0.00714 0.01531 -0.01641 0.05953 73 5PX -0.08814 -0.20096 -0.04777 0.11817 -0.03636 74 5PY -0.00904 -0.01074 0.00734 -0.03841 -0.04389 75 5PZ 0.05436 0.01078 -0.06583 0.09833 -0.20875 76 6PX 0.04609 -0.03287 -0.06373 0.09400 -0.14169 77 6PY -0.00167 0.00082 -0.05417 0.03193 0.02680 78 6PZ -0.01630 -0.10821 0.00345 0.08729 -0.06924 79 7D 0 -0.01925 0.06350 -0.00378 0.07441 0.01612 80 7D+1 0.07482 -0.01001 0.01122 -0.02047 -0.00501 81 7D-1 0.02032 0.00537 -0.03465 0.01739 0.00918 82 7D+2 0.00284 0.01546 0.01710 0.03929 0.04176 83 7D-2 -0.03365 -0.00171 0.07558 0.04234 0.00404 84 8D 0 -0.00551 0.01806 0.00038 0.02018 0.00406 85 8D+1 0.02183 -0.00234 0.00261 -0.00650 -0.00173 86 8D-1 0.00568 -0.00008 -0.00754 0.00617 0.00260 87 8D+2 -0.00149 0.00365 0.00554 0.00828 0.01444 88 8D-2 -0.01052 -0.00054 0.02105 0.01396 0.00161 89 5 Cu 1S -0.00034 -0.00686 0.00015 -0.00846 0.00357 90 2S -0.13946 -0.19998 -0.02752 -0.16841 0.00126 91 3S 0.19560 0.02777 -0.05475 -0.17107 0.15515 92 4PX 0.01903 -0.02263 -0.00973 0.00144 -0.05099 93 4PY -0.00243 -0.00565 0.00541 0.02328 0.01072 94 4PZ -0.03139 0.03404 -0.01656 0.03453 -0.03337 95 5PX -0.08493 0.09113 0.04007 -0.04068 0.17728 96 5PY -0.00925 0.00508 0.01192 -0.04484 -0.03262 97 5PZ 0.05888 -0.17979 0.07092 -0.14501 0.11943 98 6PX 0.03299 -0.08472 -0.02805 -0.04218 0.00639 99 6PY -0.00254 -0.00767 -0.05107 0.02466 0.03464 100 6PZ -0.03470 -0.07399 0.06042 -0.12176 0.15527 101 7D 0 0.05321 0.01129 0.02492 0.00002 0.02344 102 7D+1 0.03731 -0.02825 -0.00238 0.02079 -0.00793 103 7D-1 0.02611 -0.00244 -0.05286 -0.04130 -0.00400 104 7D+2 -0.03910 -0.05862 0.00188 0.08613 0.03833 105 7D-2 -0.03281 0.00104 0.06231 0.00713 -0.00477 106 8D 0 0.01374 0.00345 0.00686 -0.00211 0.00848 107 8D+1 0.01178 -0.00856 -0.00025 0.00600 -0.00371 108 8D-1 0.00821 -0.00137 -0.01551 -0.01431 -0.00140 109 8D+2 -0.01271 -0.01593 0.00235 0.02248 0.01213 110 8D-2 -0.00965 -0.00114 0.01552 0.00152 -0.00116 111 6 Cu 1S 0.00342 0.00000 -0.00677 0.00485 0.00397 112 2S -0.00197 -0.00035 -0.23649 0.07420 -0.00042 113 3S 0.13854 0.00021 0.00669 -0.05706 0.24932 114 4PX -0.03226 -0.00803 0.00835 0.00385 0.01299 115 4PY -0.02337 -0.00036 0.00100 -0.02837 -0.04671 116 4PZ 0.02178 -0.01228 -0.00555 -0.00182 -0.00697 117 5PX 0.09741 0.03037 -0.07185 -0.02721 -0.05137 118 5PY 0.06169 0.00129 -0.06074 0.18774 0.14474 119 5PZ -0.06550 0.04660 0.04882 0.01225 0.02885 120 6PX -0.03485 0.03035 -0.05050 0.07684 0.12898 121 6PY 0.07148 0.00168 -0.04331 0.06812 0.03516 122 6PZ 0.02028 0.04769 0.03458 -0.05192 -0.08510 123 7D 0 -0.00630 0.07462 -0.00067 0.05126 -0.02716 124 7D+1 0.03182 -0.03969 0.00510 0.03984 -0.06523 125 7D-1 -0.03907 0.03032 -0.02405 -0.02488 -0.00486 126 7D+2 -0.04356 -0.04490 -0.00794 0.05065 0.01045 127 7D-2 0.05843 0.01674 0.03677 0.04669 0.00365 128 8D 0 -0.00166 0.01850 0.00009 0.01453 -0.00736 129 8D+1 0.01055 -0.00986 0.00269 0.00854 -0.01868 130 8D-1 -0.01100 0.00804 -0.00615 -0.00669 -0.00208 131 8D+2 -0.01350 -0.01117 -0.00286 0.01686 0.00365 132 8D-2 0.01645 0.00450 0.00945 0.01272 0.00218 133 7 Cu 1S 0.01244 -0.00001 -0.00777 0.00132 0.00364 134 2S 0.25091 -0.00004 -0.14413 0.07811 0.00470 135 3S 0.18013 -0.00038 -0.20398 0.02143 0.16617 136 4PX 0.04702 0.03149 -0.01752 -0.02085 -0.00126 137 4PY 0.01285 0.00160 0.00310 0.03788 0.04443 138 4PZ -0.03102 0.04859 0.01118 0.01233 -0.00051 139 5PX -0.21191 -0.12200 0.07847 0.05641 0.02098 140 5PY -0.08671 -0.00626 0.01649 -0.18003 -0.14586 141 5PZ 0.14077 -0.18797 -0.05112 -0.03064 -0.00936 142 6PX -0.11898 -0.06142 0.06578 0.00665 -0.00452 143 6PY -0.02820 -0.00305 -0.03261 -0.05128 -0.11391 144 6PZ 0.07809 -0.09459 -0.04167 -0.00304 0.00685 145 7D 0 -0.00417 -0.02649 0.00025 0.01061 -0.03107 146 7D+1 -0.04101 0.01060 0.00875 0.05446 -0.01942 147 7D-1 -0.01781 0.06217 -0.01744 -0.00332 -0.01093 148 7D+2 0.02708 0.01118 -0.00921 -0.03012 -0.03736 149 7D-2 0.02708 0.04136 0.02631 0.00601 0.01167 150 8D 0 -0.00175 -0.00814 -0.00134 0.00136 -0.00855 151 8D+1 -0.01449 0.00331 0.00389 0.01539 -0.00278 152 8D-1 -0.00557 0.01807 -0.00465 -0.00128 -0.00431 153 8D+2 0.00916 0.00349 -0.00625 -0.01138 -0.01269 154 8D-2 0.00838 0.01203 0.00674 0.00194 0.00518 155 8 Cu 1S 0.00427 0.00004 0.01121 0.00843 0.00140 156 2S 0.06359 0.00083 0.19895 0.15367 -0.02859 157 3S -0.02089 0.00179 0.33951 0.21066 0.06803 158 4PX 0.02555 0.02012 0.03587 -0.00129 -0.01718 159 4PY -0.01250 0.00104 -0.02483 -0.05827 -0.05025 160 4PZ -0.01609 0.03074 -0.02261 0.00231 0.01293 161 5PX -0.09656 -0.08177 -0.16545 -0.02555 0.07715 162 5PY 0.06792 -0.00416 0.09278 0.26051 0.15353 163 5PZ 0.06026 -0.12505 0.10496 0.00964 -0.05567 164 6PX -0.08409 -0.03475 -0.08129 -0.01944 0.06418 165 6PY 0.01000 -0.00198 0.08088 0.18863 0.18993 166 6PZ 0.05397 -0.05281 0.04967 0.00743 -0.04799 167 7D 0 -0.00531 0.01474 -0.01369 0.01694 -0.02480 168 7D+1 -0.01456 -0.00435 -0.03267 0.04744 0.00042 169 7D-1 0.03330 -0.06174 -0.00050 0.00685 0.01143 170 7D+2 0.00788 -0.00408 0.00544 -0.01305 -0.04202 171 7D-2 -0.05193 -0.04057 -0.00085 -0.00745 -0.02230 172 8D 0 -0.00194 0.00374 -0.00491 0.00308 -0.00802 173 8D+1 -0.00593 -0.00105 -0.01048 0.01214 0.00199 174 8D-1 0.00885 -0.01707 0.00123 0.00235 0.00397 175 8D+2 0.00302 -0.00092 0.00104 -0.00547 -0.01519 176 8D-2 -0.01387 -0.01121 -0.00253 -0.00302 -0.00766 177 9 C 1S -0.00206 0.00005 0.01797 0.02982 0.01361 178 2S 0.00309 -0.00014 -0.04846 -0.07489 -0.03988 179 3S -0.00272 -0.00006 -0.08049 -0.15889 -0.06151 180 4PX 0.07194 -0.04757 -0.31584 0.07728 0.17651 181 4PY 0.03770 -0.00298 -0.19469 -0.03462 0.04613 182 4PZ -0.04743 -0.07236 0.21032 -0.04971 -0.11596 183 5PX 0.04913 -0.02429 -0.20565 0.03554 0.10186 184 5PY 0.01723 -0.00142 -0.09492 0.01350 0.05508 185 5PZ -0.03214 -0.03667 0.13591 -0.02409 -0.06788 186 10 O 1S 0.00254 -0.00001 -0.00303 -0.00845 -0.00079 187 2S -0.00764 0.00002 0.00921 0.02490 0.00258 188 3S -0.01176 0.00004 0.01511 0.04570 0.00523 189 4PX -0.05176 0.02993 0.20475 -0.04692 -0.10417 190 4PY -0.03201 0.00188 0.12474 0.03000 -0.02798 191 4PZ 0.03428 0.04553 -0.13629 0.02992 0.06841 192 5PX -0.03988 0.02251 0.16508 -0.03266 -0.08332 193 5PY -0.02057 0.00139 0.08935 0.00802 -0.02834 194 5PZ 0.02626 0.03415 -0.10951 0.02136 0.05496 91 92 93 94 95 V V V V V EIGENVALUES -- -0.02929 -0.01249 -0.00697 0.00417 0.01902 1 1 Cu 1S 0.00002 0.00171 0.00185 0.00001 0.00228 2 2S 0.00010 0.04343 0.07070 0.00031 0.06757 3 3S 0.00022 -0.02792 0.45853 0.00077 0.83818 4 4PX 0.01684 0.03071 0.00981 0.01725 -0.03337 5 4PY 0.00110 0.00715 -0.00249 0.00088 -0.00226 6 4PZ 0.02603 -0.02025 -0.00622 0.02677 0.02176 7 5PX -0.03638 -0.03048 -0.03639 -0.03833 0.15853 8 5PY -0.00268 -0.03191 0.02403 -0.00223 -0.00251 9 5PZ -0.05664 0.02105 0.02229 -0.06015 -0.10388 10 6PX -0.04547 0.04182 -0.17853 0.02351 -0.19576 11 6PY -0.00125 0.03961 0.27690 0.00271 1.24500 12 6PZ -0.06926 -0.02835 0.10799 0.03777 0.08501 13 7D 0 0.04041 -0.01408 0.00978 0.00376 -0.00054 14 7D+1 -0.02518 0.03247 -0.00359 -0.00507 -0.01786 15 7D-1 0.09183 -0.03417 -0.02693 0.06138 0.01279 16 7D+2 -0.02892 -0.05680 0.01728 -0.00618 0.01643 17 7D-2 0.05832 0.04925 0.04287 0.03952 -0.02028 18 8D 0 0.00934 -0.00425 0.00079 -0.00058 -0.00648 19 8D+1 -0.00572 0.01050 -0.00071 -0.00060 -0.00521 20 8D-1 0.01931 -0.00915 -0.00347 0.01750 0.00474 21 8D+2 -0.00658 -0.01765 0.00165 -0.00085 -0.00599 22 8D-2 0.01223 0.01310 0.00542 0.01133 -0.00849 23 2 Cu 1S -0.00384 0.00155 -0.00317 0.00546 0.00109 24 2S -0.04785 -0.08113 -0.00662 -0.04297 0.03856 25 3S -0.09626 -0.10753 -0.07284 -0.09212 0.01334 26 4PX 0.00716 -0.04252 0.01791 -0.05144 -0.00873 27 4PY -0.03688 0.00466 -0.02755 0.00408 0.04026 28 4PZ 0.00672 0.00077 0.00138 0.02056 -0.00340 29 5PX -0.03982 0.18512 -0.09900 0.23913 0.03151 30 5PY 0.13918 -0.00571 0.14251 -0.01780 -0.10539 31 5PZ -0.03016 -0.02726 0.01009 -0.04756 0.02057 32 6PX -0.04832 0.31918 -0.20025 0.61029 -0.10470 33 6PY 0.09133 -0.01548 0.14939 -0.03762 -0.23668 34 6PZ -0.03486 -0.03207 0.01656 0.06505 0.05161 35 7D 0 0.01406 0.01071 -0.00731 0.01061 -0.00569 36 7D+1 -0.00289 0.03002 -0.00820 -0.04845 -0.00569 37 7D-1 -0.03937 0.00963 0.03518 0.00200 -0.03620 38 7D+2 0.01977 0.00382 0.01974 -0.01323 0.01272 39 7D-2 0.02362 -0.02150 -0.03586 0.00061 -0.02225 40 8D 0 0.00429 0.00315 -0.00326 0.00211 -0.00130 41 8D+1 -0.00039 0.00936 -0.00319 -0.01493 -0.00055 42 8D-1 -0.01013 0.00149 0.00708 0.00067 -0.01006 43 8D+2 0.00532 0.00061 0.00616 -0.00311 0.00577 44 8D-2 0.00645 -0.00608 -0.00814 0.00009 -0.01143 45 3 Cu 1S 0.00386 0.00154 -0.00317 -0.00547 0.00109 46 2S 0.04772 -0.08125 -0.00657 0.04275 0.03785 47 3S 0.09654 -0.10737 -0.07339 0.09218 0.00916 48 4PX 0.00206 -0.01822 0.00684 0.03967 -0.00177 49 4PY 0.03728 0.00577 -0.02808 -0.00441 0.04053 50 4PZ 0.00783 0.03833 -0.01566 -0.03849 0.00755 51 5PX -0.00696 0.10058 -0.05356 -0.14074 -0.00247 52 5PY -0.14138 -0.00951 0.14455 0.02183 -0.10673 53 5PZ -0.04306 -0.15785 0.07959 0.19854 -0.03287 54 6PX -0.00881 0.15964 -0.10096 -0.18909 -0.08157 55 6PY -0.09399 -0.02338 0.15447 0.05777 -0.23295 56 6PZ -0.05452 -0.27817 0.16911 0.58270 0.08287 57 7D 0 -0.00901 0.01802 0.00934 0.04324 0.00407 58 7D+1 0.00213 0.02575 -0.01587 0.02045 -0.01444 59 7D-1 0.00402 0.01792 0.01921 0.00487 0.03531 60 7D+2 -0.02016 -0.00086 0.01128 -0.01818 0.00255 61 7D-2 -0.04673 -0.01631 -0.04686 0.00148 0.02367 62 8D 0 -0.00255 0.00523 0.00286 0.01234 0.00295 63 8D+1 -0.00003 0.00806 -0.00619 0.00739 -0.00402 64 8D-1 0.00130 0.00558 0.00472 0.00140 0.01482 65 8D+2 -0.00568 -0.00086 0.00282 -0.00531 0.00174 66 8D-2 -0.01223 -0.00349 -0.00991 0.00061 0.00451 67 4 Cu 1S 0.00109 -0.00011 0.00203 -0.00004 0.00039 68 2S 0.00690 0.03481 0.00689 0.11306 -0.03280 69 3S 0.09862 0.13522 -0.04582 0.49911 -0.62856 70 4PX 0.00707 0.01940 0.01546 -0.03817 0.01228 71 4PY 0.05665 0.02239 0.03578 0.00900 -0.00395 72 4PZ -0.00201 -0.03830 0.01491 0.02693 0.00425 73 5PX -0.00545 0.01501 -0.08132 0.17358 -0.05020 74 5PY -0.21801 -0.05030 -0.06816 -0.03798 0.06419 75 5PZ -0.00254 0.07318 -0.04250 -0.04569 -0.02907 76 6PX -0.03445 0.00757 -0.09870 0.36184 0.05675 77 6PY 0.14366 -0.03677 -0.00995 -0.08047 0.04839 78 6PZ -0.00018 0.09783 -0.08882 -0.07775 0.05019 79 7D 0 -0.00875 -0.03485 -0.00795 -0.00934 -0.00436 80 7D+1 0.00058 -0.02453 0.02260 0.03327 0.01796 81 7D-1 -0.03538 0.03198 0.04743 -0.00529 -0.00769 82 7D+2 -0.00792 0.05753 -0.03318 0.00672 0.00675 83 7D-2 -0.01953 0.01242 0.03063 -0.00032 0.00284 84 8D 0 -0.00165 -0.01172 -0.00275 -0.00368 -0.00109 85 8D+1 -0.00104 -0.00673 0.00798 0.01069 0.00566 86 8D-1 -0.01275 0.01021 0.01532 -0.00231 -0.00237 87 8D+2 -0.00187 0.01847 -0.00981 0.00159 0.00325 88 8D-2 -0.00604 0.00392 0.00928 0.00068 0.00333 89 5 Cu 1S -0.00104 -0.00012 0.00205 0.00008 0.00041 90 2S -0.00621 0.03463 0.00708 -0.11286 -0.03196 91 3S -0.09839 0.13589 -0.04522 -0.49806 -0.62055 92 4PX -0.00287 0.04207 -0.00841 0.04044 0.00113 93 4PY -0.05666 0.02360 0.03459 -0.00892 -0.00441 94 4PZ 0.00800 -0.00315 -0.02191 -0.02386 -0.01272 95 5PX -0.00665 -0.05899 0.00787 -0.11370 0.00435 96 5PY 0.21797 -0.05433 -0.06419 0.04106 0.06611 97 5PZ -0.01516 -0.04139 0.09504 0.13951 0.05382 98 6PX 0.01877 -0.08411 0.04010 -0.21983 -0.02510 99 6PY -0.14296 -0.04092 -0.00008 0.08836 0.04675 100 6PZ -0.02385 -0.04569 0.12799 0.29778 -0.07371 101 7D 0 0.00589 0.03648 -0.00357 -0.02813 0.01750 102 7D+1 0.00425 -0.05836 0.02520 -0.01351 0.00635 103 7D-1 -0.03079 -0.02236 -0.04834 -0.00439 0.00193 104 7D+2 0.01360 0.01994 -0.02936 0.01562 -0.00657 105 7D-2 -0.02336 -0.02572 -0.03169 -0.00429 0.00810 106 8D 0 0.00252 0.01259 -0.00005 -0.00883 0.00643 107 8D+1 0.00177 -0.01834 0.00814 -0.00411 0.00179 108 8D-1 -0.01024 -0.00706 -0.01496 -0.00085 -0.00149 109 8D+2 0.00281 0.00558 -0.00936 0.00585 -0.00117 110 8D-2 -0.00892 -0.00827 -0.01049 -0.00220 0.00356 111 6 Cu 1S 0.00000 0.00388 0.00279 0.00001 0.00275 112 2S -0.00001 -0.02451 -0.03751 -0.00010 -0.01909 113 3S -0.00042 -0.14292 -0.05598 -0.00082 -0.49487 114 4PX -0.03398 -0.00087 -0.05991 0.01654 0.02604 115 4PY -0.00176 -0.05002 0.00062 0.00064 -0.04259 116 4PZ -0.05227 0.00226 0.03891 0.02539 -0.01547 117 5PX 0.11806 0.08416 0.19527 -0.02909 -0.10774 118 5PY 0.00597 0.20789 0.04661 -0.00075 0.23038 119 5PZ 0.18148 -0.06168 -0.12853 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-0.11398 0.25437 0.07347 0.06301 -0.16300 140 5PY -0.00512 0.16045 0.14802 0.00360 0.13598 141 5PZ -0.17571 -0.17055 -0.05235 0.09722 0.10111 142 6PX -0.13251 0.41005 0.05228 0.13133 -0.29711 143 6PY -0.00638 0.25376 0.35526 0.00731 0.35167 144 6PZ -0.20436 -0.27441 -0.04526 0.20277 0.18001 145 7D 0 -0.03163 -0.00110 -0.01989 -0.03877 -0.01176 146 7D+1 0.01613 -0.01066 -0.00479 0.02009 0.00782 147 7D-1 0.00082 -0.00147 -0.01605 -0.00647 -0.00209 148 7D+2 0.01826 0.00737 -0.03173 0.02267 -0.02764 149 7D-2 0.00198 0.00225 0.02113 -0.00250 0.00086 150 8D 0 -0.00977 0.00003 -0.00384 -0.00804 -0.00184 151 8D+1 0.00487 -0.00387 -0.00066 0.00407 -0.00113 152 8D-1 0.00246 -0.00140 -0.00406 0.00052 -0.00246 153 8D+2 0.00550 0.00329 -0.00648 0.00459 -0.00250 154 8D-2 0.00203 0.00219 0.00553 0.00067 0.00339 155 8 Cu 1S -0.00002 -0.00084 0.00431 -0.00003 -0.00426 156 2S -0.00063 -0.00387 -0.09228 -0.00031 -0.02900 157 3S -0.00085 0.09475 -0.02615 -0.00045 -0.25796 158 4PX -0.03074 -0.01411 0.05282 -0.01508 -0.03398 159 4PY -0.00141 0.00791 -0.02194 -0.00076 -0.00602 160 4PZ -0.04755 0.00891 -0.03334 -0.02294 0.02235 161 5PX 0.11158 0.10749 -0.20226 0.07595 0.15964 162 5PY 0.00474 -0.03941 0.08727 0.00375 0.02992 163 5PZ 0.17217 -0.06851 0.12761 0.11534 -0.10512 164 6PX 0.15834 0.20686 -0.32084 0.14911 0.46401 165 6PY 0.00728 -0.02314 0.29355 0.00678 -0.08136 166 6PZ 0.24391 -0.13382 0.19627 0.22777 -0.30236 167 7D 0 0.04126 0.01636 -0.00030 -0.03519 0.00103 168 7D+1 -0.02200 -0.00536 -0.01266 0.01818 0.00344 169 7D-1 0.00911 0.01831 0.00850 -0.00330 0.02620 170 7D+2 -0.02443 0.03500 0.01196 0.02041 0.00147 171 7D-2 0.00396 -0.02511 -0.01289 -0.00082 -0.03992 172 8D 0 0.01229 0.00381 0.00112 -0.00602 -0.00046 173 8D+1 -0.00676 -0.00375 -0.00362 0.00313 0.00052 174 8D-1 0.00669 0.00566 0.00179 -0.00115 0.00513 175 8D+2 -0.00754 0.01056 0.00546 0.00354 -0.00070 176 8D-2 0.00376 -0.00795 -0.00255 -0.00053 -0.00795 177 9 C 1S 0.00000 0.00553 -0.01404 0.00003 -0.00262 178 2S 0.00006 -0.01403 0.05084 -0.00002 0.02835 179 3S -0.00029 -0.04070 0.07683 -0.00045 0.01046 180 4PX 0.19985 0.05668 0.04953 0.02146 -0.19431 181 4PY 0.01121 0.01186 0.07774 0.00101 -0.04352 182 4PZ 0.30872 -0.03775 -0.03502 0.03424 0.12671 183 5PX 0.12392 0.04806 0.03907 0.02015 -0.12042 184 5PY 0.00706 0.00448 0.04404 0.00089 -0.11364 185 5PZ 0.19148 -0.03175 -0.02700 0.03187 0.08140 186 10 O 1S -0.00007 0.00024 -0.01134 -0.00004 -0.02510 187 2S 0.00017 0.00032 0.03052 0.00011 0.07396 188 3S 0.00049 -0.00553 0.06946 0.00028 0.12265 189 4PX -0.11227 -0.04681 -0.02783 -0.02210 0.07255 190 4PY -0.00618 -0.01466 -0.02723 -0.00104 0.02683 191 4PZ -0.17330 0.03117 0.01912 -0.03449 -0.04757 192 5PX -0.09193 -0.03207 -0.02382 -0.01361 0.08466 193 5PY -0.00514 -0.00942 -0.03169 -0.00062 0.00751 194 5PZ -0.14198 0.02141 0.01664 -0.02146 -0.05471 96 97 98 99 100 V V V V V EIGENVALUES -- 0.02190 0.02929 0.02950 0.03357 0.03368 1 1 Cu 1S 0.00034 0.00048 0.00003 -0.00044 0.00263 2 2S -0.01674 0.03539 0.00159 -0.01690 0.10168 3 3S 0.29203 1.08121 0.04073 -0.31108 1.88183 4 4PX 0.01795 0.00506 0.00790 -0.00256 0.00063 5 4PY 0.02439 -0.01720 -0.00020 0.00049 -0.00331 6 4PZ -0.01231 -0.00340 0.01190 -0.00360 -0.00107 7 5PX -0.01058 0.01030 -0.02108 -0.02496 -0.00684 8 5PY -0.13205 0.07050 0.00144 -0.00537 0.02827 9 5PZ 0.01041 -0.00693 -0.03321 -0.03830 -0.00642 10 6PX -0.14934 -0.08430 0.03338 -0.06363 -0.37978 11 6PY 0.98244 -0.27702 -0.00664 -0.17286 1.02318 12 6PZ 0.06510 0.06380 0.05623 -0.21992 0.17014 13 7D 0 0.01045 0.01765 -0.04337 0.00960 0.01303 14 7D+1 0.02287 -0.02388 0.02038 -0.00744 0.01182 15 7D-1 -0.01576 -0.02489 0.02520 -0.00994 -0.00096 16 7D+2 -0.00349 0.04480 0.02530 -0.00743 0.00676 17 7D-2 0.02577 0.03923 0.02001 -0.00702 -0.00079 18 8D 0 -0.00089 0.00237 -0.00784 0.00160 -0.00368 19 8D+1 0.00175 -0.00781 0.00357 0.00042 -0.00448 20 8D-1 -0.00164 -0.00675 0.00376 -0.00393 0.00244 21 8D+2 -0.00319 0.00958 0.00465 0.00003 -0.00245 22 8D-2 0.00240 0.01046 0.00327 -0.00145 -0.00565 23 2 Cu 1S 0.00250 0.00331 -0.00001 0.00183 -0.00075 24 2S 0.06320 -0.03554 0.00042 0.13238 -0.04151 25 3S -0.12716 -0.38015 -0.06968 1.21171 -0.33514 26 4PX -0.02287 0.00882 -0.00317 -0.02593 0.00398 27 4PY -0.02695 -0.00204 -0.04510 0.00810 0.00605 28 4PZ -0.02591 -0.03494 0.00745 0.01876 0.02242 29 5PX 0.15256 0.03676 0.02785 0.09730 0.00652 30 5PY 0.12954 0.02996 0.22847 -0.05292 0.01302 31 5PZ 0.11590 0.13666 -0.03943 -0.13534 -0.12062 32 6PX 0.13315 0.77474 0.06598 0.00882 0.51117 33 6PY 0.29750 0.03577 0.91210 -0.29973 0.29961 34 6PZ 0.27477 0.32009 -0.28377 -0.70497 -0.78787 35 7D 0 0.00087 0.04843 0.01822 0.04633 0.00483 36 7D+1 -0.00451 -0.01317 0.00182 0.01617 0.03166 37 7D-1 0.00431 0.00022 -0.02102 0.00937 -0.01731 38 7D+2 -0.01883 -0.03555 0.00480 -0.00295 -0.02757 39 7D-2 -0.00091 0.00055 -0.02854 0.00915 -0.02372 40 8D 0 0.00205 0.01440 0.00407 0.00737 0.00352 41 8D+1 0.00201 0.00158 0.00020 0.00304 0.00305 42 8D-1 0.00108 -0.00054 -0.00490 0.00191 -0.00342 43 8D+2 -0.00208 -0.01092 0.00119 -0.00065 -0.00503 44 8D-2 0.00253 -0.00032 -0.00343 0.00165 -0.00632 45 3 Cu 1S 0.00248 0.00329 0.00022 -0.00151 -0.00128 46 2S 0.06368 -0.03613 -0.00368 -0.11160 -0.08207 47 3S -0.12181 -0.39120 0.03974 -1.03631 -0.71100 48 4PX 0.01519 0.03523 0.00910 0.03236 -0.00917 49 4PY -0.02480 -0.00394 0.04530 -0.00920 0.00189 50 4PZ 0.03255 0.00629 -0.00172 -0.01064 -0.01739 51 5PX -0.04771 -0.10884 -0.04770 -0.19140 0.05399 52 5PY 0.11834 0.03876 -0.22789 0.04109 0.03419 53 5PZ -0.19156 -0.09152 0.01468 0.01621 0.05035 54 6PX -0.20721 0.03567 -0.25164 -0.92036 0.66348 55 6PY 0.27562 0.06330 -0.91882 0.14979 0.39205 56 6PZ -0.24380 -0.83647 -0.07236 -0.22087 -0.24569 57 7D 0 -0.01647 -0.04632 -0.00039 0.00359 -0.00204 58 7D+1 0.00488 0.03576 -0.00711 -0.05095 0.01818 59 7D-1 -0.00261 0.00021 -0.03546 0.00032 0.03027 60 7D+2 -0.00830 0.01974 -0.01186 -0.01685 -0.03295 61 7D-2 -0.00466 0.00344 -0.00862 -0.00093 0.00628 62 8D 0 -0.00047 -0.01053 -0.00028 0.00122 -0.00289 63 8D+1 0.00355 0.01438 -0.00099 -0.00873 0.00334 64 8D-1 -0.00273 0.00063 -0.00527 -0.00045 0.00732 65 8D+2 -0.00035 0.00355 -0.00288 -0.00318 -0.00301 66 8D-2 0.00015 0.00147 -0.00328 0.00021 0.00085 67 4 Cu 1S -0.00152 -0.00533 0.00127 0.00359 0.00287 68 2S -0.03576 0.02046 0.02315 -0.05461 0.04352 69 3S -0.85407 0.83258 0.23652 -0.98410 0.57596 70 4PX -0.01390 -0.04841 0.00100 -0.01314 -0.00334 71 4PY -0.01117 0.00051 -0.01123 0.00540 -0.01229 72 4PZ 0.00517 -0.02047 0.00643 0.02703 0.00620 73 5PX 0.06750 0.24274 -0.00443 0.01007 -0.01584 74 5PY 0.05509 0.00640 0.05599 -0.02948 0.06370 75 5PZ -0.03523 0.12115 -0.02924 -0.22300 -0.03109 76 6PX 0.40260 0.75855 -0.26943 -0.22262 -0.46054 77 6PY 0.15903 -0.05254 -0.00710 -0.01398 -0.04735 78 6PZ 0.34463 0.00499 0.02706 -0.53583 -0.59761 79 7D 0 -0.01175 -0.01893 -0.00681 -0.04736 0.02189 80 7D+1 0.01837 -0.00214 -0.01404 -0.02893 -0.05541 81 7D-1 0.00334 0.00371 -0.03442 0.00118 -0.01419 82 7D+2 0.02720 -0.01326 0.00267 -0.00182 0.00541 83 7D-2 -0.01009 -0.00296 0.06026 -0.01184 0.01876 84 8D 0 -0.00203 -0.00334 -0.00205 -0.01386 0.00641 85 8D+1 0.00299 -0.00727 -0.00389 -0.00851 -0.01399 86 8D-1 0.00232 0.00025 -0.00698 0.00117 -0.00554 87 8D+2 0.00760 -0.00424 0.00071 0.00064 0.00152 88 8D-2 -0.00341 -0.00040 0.01466 -0.00395 0.00733 89 5 Cu 1S -0.00151 -0.00529 -0.00163 -0.00430 0.00162 90 2S -0.03597 0.02139 -0.02150 0.03745 0.05905 91 3S -0.85629 0.84067 -0.17385 0.73652 0.86427 92 4PX -0.01002 -0.00112 0.00506 0.03085 0.00332 93 4PY -0.01095 0.00210 0.01170 -0.00031 -0.01331 94 4PZ 0.01112 0.05223 0.00663 -0.00140 0.00059 95 5PX 0.05816 -0.01143 -0.02415 -0.20411 -0.04740 96 5PY 0.05435 -0.00276 -0.05775 -0.00233 0.06828 97 5PZ -0.04977 -0.26994 -0.03204 -0.08385 -0.00285 98 6PX -0.15180 0.28710 0.15601 -0.49981 0.20387 99 6PY 0.13104 -0.07322 -0.00901 -0.01473 -0.00703 100 6PZ -0.51434 -0.67674 -0.27954 -0.60461 0.50150 101 7D 0 0.03363 -0.00614 0.00140 0.01998 -0.03175 102 7D+1 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-0.06535 0.35692 122 6PZ 0.13394 0.10199 0.20525 -0.03573 0.25002 123 7D 0 -0.02471 0.00019 0.06136 -0.00334 0.00330 124 7D+1 -0.00946 -0.01887 -0.03209 -0.00188 0.01896 125 7D-1 -0.01524 0.03165 0.00219 0.00640 0.00437 126 7D+2 -0.03622 0.02662 -0.03438 0.00253 -0.00954 127 7D-2 0.01909 -0.04798 -0.00363 0.00561 -0.00351 128 8D 0 -0.00653 -0.00001 0.01272 -0.00243 0.00094 129 8D+1 -0.00171 -0.00536 -0.00672 -0.00010 0.00680 130 8D-1 -0.00189 0.01053 0.00116 0.00344 0.00119 131 8D+2 -0.01003 0.00720 -0.00711 0.00158 -0.00342 132 8D-2 0.00173 -0.01606 -0.00060 0.00261 -0.00034 133 7 Cu 1S 0.00425 0.00251 0.00008 0.00008 -0.00041 134 2S 0.11670 -0.01107 -0.00092 0.02119 -0.12938 135 3S 0.42537 -0.45890 -0.01961 0.18476 -1.12102 136 4PX -0.00328 0.00967 -0.02424 -0.01451 -0.02007 137 4PY 0.03984 -0.01473 -0.00180 -0.00447 0.02206 138 4PZ 0.00067 -0.00412 -0.03793 -0.02830 0.00624 139 5PX 0.01186 -0.13065 0.11883 0.05305 0.03650 140 5PY -0.17587 0.02467 0.00731 0.02217 -0.11556 141 5PZ 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0.01803 0.00716 0.01414 5 4PY -0.00666 -0.00028 0.00383 0.00036 0.01909 6 4PZ 0.00383 -0.00676 -0.01195 0.01118 -0.01006 7 5PX -0.01232 0.02498 -0.10592 -0.01915 -0.04963 8 5PY -0.00602 -0.00376 0.20680 -0.00145 -0.28536 9 5PZ 0.00892 0.03398 0.06223 -0.03079 0.04332 10 6PX -0.12610 -0.21404 -0.67189 -0.91136 -0.97882 11 6PY -0.00968 -0.02285 0.71404 -0.05413 -0.39848 12 6PZ 0.08127 -0.34929 0.40706 -1.40484 0.64305 13 7D 0 -0.02851 0.03009 -0.01552 0.01717 -0.01958 14 7D+1 -0.02850 -0.01480 -0.00258 -0.00893 -0.02850 15 7D-1 0.00688 -0.00613 0.00120 0.00352 -0.01669 16 7D+2 -0.02306 -0.01629 -0.02566 -0.00985 -0.01006 17 7D-2 -0.01550 -0.00512 -0.00505 0.00171 0.02234 18 8D 0 -0.00621 0.01273 -0.00557 0.00467 -0.00465 19 8D+1 -0.00772 -0.00640 0.00008 -0.00244 -0.00610 20 8D-1 0.00218 -0.00094 -0.00058 0.00164 -0.00255 21 8D+2 -0.00368 -0.00705 -0.01027 -0.00269 -0.00292 22 8D-2 -0.00438 -0.00115 -0.00023 0.00093 0.00316 23 2 Cu 1S -0.00087 0.00118 -0.00189 -0.00211 -0.00068 24 2S 0.00761 0.13739 -0.07890 0.05134 0.00850 25 3S 0.37832 1.78723 -1.24002 1.30175 -0.17075 26 4PX -0.00231 0.00081 0.00128 -0.01636 -0.02051 27 4PY 0.01664 0.00429 -0.00204 0.00058 -0.00467 28 4PZ -0.01135 -0.00252 0.00095 -0.00186 -0.03931 29 5PX -0.02454 -0.17279 0.09090 0.01030 0.09040 30 5PY -0.07600 -0.01226 -0.03478 -0.00867 0.02040 31 5PZ 0.05171 -0.00047 0.04346 0.00399 0.20930 32 6PX -0.21657 -1.08845 0.47876 -0.01715 -0.31595 33 6PY 0.16000 -0.00626 -0.40044 0.50738 -0.14303 34 6PZ 0.38853 -0.34668 -0.40487 0.60264 -1.27645 35 7D 0 0.01028 0.00759 0.01969 -0.01673 -0.01539 36 7D+1 -0.01856 -0.00044 -0.00187 -0.00522 0.06117 37 7D-1 0.01082 0.00516 0.02253 -0.00669 0.00776 38 7D+2 0.02342 0.02392 0.01675 -0.02208 0.00159 39 7D-2 -0.03795 -0.00112 0.01419 -0.01559 0.00873 40 8D 0 -0.00107 -0.00054 0.01228 -0.00351 -0.00550 41 8D+1 -0.00164 -0.00146 -0.00501 -0.00234 0.01491 42 8D-1 0.00262 0.00163 0.00675 -0.00011 0.00135 43 8D+2 0.00437 0.01415 0.00303 -0.00076 0.00278 44 8D-2 -0.00819 -0.00189 0.00446 -0.00357 0.00291 45 3 Cu 1S -0.00088 -0.00111 -0.00189 0.00212 -0.00069 46 2S 0.00718 -0.13457 -0.08363 -0.05130 0.00826 47 3S 0.37412 -1.74202 -1.29937 -1.29832 -0.17631 48 4PX 0.00881 -0.00258 -0.00037 0.00508 0.02768 49 4PY 0.01707 -0.00441 -0.00233 -0.00124 -0.00250 50 4PZ 0.00605 -0.00007 -0.00153 -0.01579 0.03481 51 5PX -0.05415 0.06971 0.00047 -0.00092 -0.15500 52 5PY -0.07688 0.00899 -0.03852 0.00929 0.00958 53 5PZ 0.00393 -0.15478 -0.10322 0.01151 -0.16827 54 6PX -0.44541 0.10741 0.58638 0.56430 1.04885 55 6PY 0.14743 -0.03453 -0.39890 -0.47788 -0.09391 56 6PZ 0.02843 -1.12515 -0.28808 0.24572 0.81540 57 7D 0 -0.00017 -0.01543 0.00719 0.01603 0.04524 58 7D+1 -0.01425 0.00383 0.00663 0.00642 0.03097 59 7D-1 0.03122 -0.00041 -0.02024 -0.01445 -0.00848 60 7D+2 0.02797 -0.02080 0.02593 0.02386 -0.03221 61 7D-2 -0.02419 0.00469 -0.01285 0.00181 -0.00373 62 8D 0 0.00180 -0.00921 -0.00386 0.00136 0.01321 63 8D+1 -0.00332 0.00638 0.00401 0.00359 0.00552 64 8D-1 0.00658 -0.00182 -0.00647 -0.00302 -0.00243 65 8D+2 0.00239 -0.00888 0.01278 0.00214 -0.00775 66 8D-2 -0.00571 0.00219 -0.00335 0.00163 -0.00019 67 4 Cu 1S -0.00190 0.00090 -0.00078 -0.00165 0.00016 68 2S -0.04881 0.16419 -0.08669 -0.02114 0.11094 69 3S -0.29623 2.50839 -1.35486 -0.17583 1.41441 70 4PX 0.00401 0.01911 0.00029 -0.02028 0.01883 71 4PY 0.01052 -0.00134 0.01196 -0.00728 0.01215 72 4PZ -0.00548 -0.00683 0.00729 -0.00405 0.03567 73 5PX 0.02400 0.10675 -0.11993 0.15648 -0.07517 74 5PY -0.09562 -0.00305 -0.08695 0.01295 -0.08554 75 5PZ 0.03432 0.10428 -0.09379 0.01168 -0.10654 76 6PX 0.33103 -0.08908 0.05003 1.47685 1.49035 77 6PY -0.44426 0.03648 -0.35276 0.78355 -0.57186 78 6PZ 0.25294 0.83772 -1.06126 0.08128 -0.71589 79 7D 0 -0.00828 0.01598 0.03666 0.01959 -0.01287 80 7D+1 0.02290 -0.00166 -0.01180 0.01563 0.00628 81 7D-1 -0.04055 0.00735 0.00366 0.00258 -0.00369 82 7D+2 0.01235 0.00983 0.02335 0.03823 0.01972 83 7D-2 0.04415 -0.00550 -0.01007 -0.00497 -0.00829 84 8D 0 -0.00385 0.00597 0.01680 0.00361 -0.00660 85 8D+1 0.00544 -0.00161 -0.00479 0.00280 0.00074 86 8D-1 -0.01349 0.00203 0.00369 0.00129 -0.00264 87 8D+2 0.00350 0.00965 0.00720 0.00959 0.00196 88 8D-2 0.01445 -0.00212 -0.00458 -0.00131 -0.00179 89 5 Cu 1S -0.00191 -0.00084 -0.00079 0.00163 0.00011 90 2S -0.04960 -0.16155 -0.09174 0.02128 0.11069 91 3S -0.30661 -2.46278 -1.42357 0.18092 1.40745 92 4PX 0.00620 -0.01383 -0.00733 0.00434 -0.02527 93 4PY 0.01070 0.00114 0.01161 0.00653 0.01040 94 4PZ -0.00180 0.01470 -0.00341 -0.02033 -0.03212 95 5PX -0.01806 0.05043 0.04073 -0.05192 0.06977 96 5PY -0.09742 0.01425 -0.07874 -0.00833 -0.07983 97 5PZ -0.03093 0.13455 0.15531 0.14627 0.11594 98 6PX -0.07796 0.76597 1.01222 -0.50910 1.26599 99 6PY -0.46674 0.02031 -0.30158 -0.73406 -0.63212 100 6PZ -0.38492 0.25638 0.41368 1.40778 -1.04791 101 7D 0 0.02771 -0.00200 -0.00085 -0.03230 0.02088 102 7D+1 0.00347 -0.00595 0.00684 -0.00870 -0.01149 103 7D-1 -0.02182 -0.00349 0.00986 -0.00782 0.01047 104 7D+2 -0.00961 -0.01961 0.04363 -0.03089 -0.00058 105 7D-2 0.05476 0.00748 -0.00406 0.00212 -0.00022 106 8D 0 0.00761 -0.00433 -0.00252 -0.00773 0.00337 107 8D+1 -0.00077 0.00062 0.00507 -0.00069 -0.00457 108 8D-1 -0.00728 -0.00198 0.00347 -0.00166 0.00263 109 8D+2 -0.00357 -0.01122 0.01783 -0.00728 -0.00412 110 8D-2 0.01796 0.00213 -0.00382 0.00122 0.00129 111 6 Cu 1S 0.00323 -0.00006 0.00231 -0.00001 -0.00162 112 2S -0.04500 -0.00328 0.21091 -0.00023 -0.02025 113 3S -0.85119 -0.05234 3.24199 -0.00604 -0.70319 114 4PX -0.01541 -0.00239 -0.00753 0.01960 -0.00078 115 4PY -0.02982 0.00033 -0.02301 0.00113 -0.02891 116 4PZ 0.01097 -0.00401 0.00569 0.03030 0.00172 117 5PX 0.16918 0.01877 -0.00806 -0.10910 0.03239 118 5PY 0.18121 0.00365 -0.16118 -0.00566 0.23132 119 5PZ -0.11552 0.02985 0.01051 -0.16917 -0.03001 120 6PX 0.57441 -0.27694 -0.64445 -0.46573 -0.84267 121 6PY 0.96044 -0.01113 -0.55244 -0.02606 0.89843 122 6PZ -0.40698 -0.45441 0.42161 -0.72665 0.51657 123 7D 0 0.00769 0.02885 -0.00020 0.01668 -0.01696 124 7D+1 0.01875 -0.01510 0.00420 -0.00991 -0.01994 125 7D-1 0.01241 0.00457 -0.00551 0.02681 0.00432 126 7D+2 -0.00215 -0.01679 -0.00597 -0.01132 -0.01145 127 7D-2 -0.01796 0.00173 0.00858 0.01665 -0.00951 128 8D 0 0.00403 0.01447 -0.00486 0.00588 -0.00333 129 8D+1 0.01147 -0.00745 -0.00340 -0.00319 -0.00570 130 8D-1 0.00111 0.00197 -0.00349 0.00378 0.00215 131 8D+2 -0.00324 -0.00825 -0.00633 -0.00359 -0.00052 132 8D-2 -0.00112 0.00059 0.00457 0.00217 -0.00381 133 7 Cu 1S -0.00065 0.00001 -0.00045 0.00001 -0.00311 134 2S -0.12279 0.00049 -0.00321 0.00016 -0.06175 135 3S -1.36264 0.00173 0.14133 0.00247 -1.07397 136 4PX -0.00743 0.01069 -0.01887 0.00193 -0.00803 137 4PY -0.00868 0.00029 0.01550 0.00002 0.00481 138 4PZ 0.00515 0.01578 0.01213 0.00277 0.00489 139 5PX -0.00898 -0.01516 0.09987 -0.00513 -0.00887 140 5PY 0.01495 -0.00036 -0.01875 0.00003 -0.12444 141 5PZ 0.00542 -0.02024 -0.06505 -0.00742 0.01108 142 6PX -0.21457 0.52193 -0.17710 -0.58064 -0.94592 143 6PY -0.36226 0.01458 0.77910 -0.02635 0.61622 144 6PZ 0.15387 0.79402 0.10425 -0.89186 0.57993 145 7D 0 0.00957 -0.02841 -0.01195 -0.00456 -0.01631 146 7D+1 0.01206 0.01221 0.01235 0.00448 -0.01365 147 7D-1 -0.00772 0.04448 -0.02003 -0.04019 -0.00116 148 7D+2 0.00491 0.01409 -0.03266 0.00531 -0.01655 149 7D-2 0.01371 0.02930 0.02992 -0.02589 -0.00099 150 8D 0 0.00249 -0.00871 -0.00432 -0.00045 -0.00159 151 8D+1 0.00614 0.00390 0.00331 0.00052 -0.00234 152 8D-1 0.00153 0.01065 -0.00524 -0.00586 0.00210 153 8D+2 -0.00093 0.00456 -0.01063 0.00066 -0.00044 154 8D-2 -0.00189 0.00712 0.00758 -0.00381 -0.00343 155 8 Cu 1S -0.00071 -0.00001 0.00005 0.00002 -0.00321 156 2S 0.15470 -0.00068 0.02853 0.00035 -0.02937 157 3S 1.74577 -0.01395 0.47738 0.00279 -0.21163 158 4PX 0.02620 0.00546 -0.00356 0.01289 -0.00104 159 4PY 0.01118 0.00062 -0.01761 0.00060 -0.02048 160 4PZ -0.01744 0.00843 0.00307 0.01977 0.00159 161 5PX -0.02962 0.00941 -0.01182 -0.06818 0.00078 162 5PY -0.11599 0.00034 0.01661 -0.00319 0.18256 163 5PZ 0.02358 0.01440 0.00741 -0.10472 -0.00814 164 6PX 0.07071 0.52150 -0.55647 -0.12596 -0.80265 165 6PY -1.43113 0.04378 -0.74832 -0.00384 -0.31005 166 6PZ 0.00846 0.77693 0.40337 -0.20061 0.55781 167 7D 0 -0.00344 -0.01472 -0.00853 -0.02610 -0.00252 168 7D+1 0.01431 0.00955 0.04322 0.01215 0.00467 169 7D-1 0.02041 -0.05093 0.00693 0.02768 0.00059 170 7D+2 -0.01619 0.01297 -0.05158 0.01335 -0.00769 171 7D-2 -0.03248 -0.03193 -0.01432 0.01906 -0.00222 172 8D 0 -0.00243 -0.00459 -0.00377 -0.00523 0.00036 173 8D+1 -0.00641 0.00292 0.01058 0.00250 -0.00023 174 8D-1 0.00806 -0.01223 0.00213 0.00408 0.00031 175 8D+2 0.00250 0.00378 -0.01544 0.00276 0.00101 176 8D-2 -0.01274 -0.00757 -0.00448 0.00287 -0.00058 177 9 C 1S 0.01622 -0.00021 0.01013 0.00005 -0.00371 178 2S -0.04025 0.00062 -0.02762 -0.00014 0.01501 179 3S -0.13365 0.00001 -0.00561 -0.00056 -0.02577 180 4PX 0.03283 -0.02597 0.01588 0.11510 0.01332 181 4PY -0.01650 -0.00139 0.00265 0.00633 0.01401 182 4PZ -0.02167 -0.03924 -0.01151 0.17742 -0.00910 183 5PX 0.01717 -0.02281 0.00294 0.08548 0.04227 184 5PY 0.02939 -0.00239 0.03021 0.00503 -0.03624 185 5PZ -0.01292 -0.03549 -0.00372 0.13203 -0.02629 186 10 O 1S -0.00559 0.00022 -0.01314 0.00001 0.00175 187 2S 0.01363 -0.00059 0.03718 -0.00004 -0.00403 188 3S 0.04840 -0.00142 0.07604 0.00008 -0.01823 189 4PX 0.00586 0.01672 -0.03295 -0.00833 -0.01103 190 4PY 0.02883 0.00089 -0.00561 -0.00039 -0.01377 191 4PZ -0.00444 0.02451 0.02219 -0.01288 0.00807 192 5PX -0.00917 0.01476 -0.00817 -0.03196 -0.01021 193 5PY 0.01519 0.00109 -0.01848 -0.00165 -0.00386 194 5PZ 0.00582 0.02241 0.00649 -0.04927 0.00695 106 107 108 109 110 V V V V V EIGENVALUES -- 0.05610 0.05964 0.06383 0.07042 0.07611 1 1 Cu 1S -0.00003 -0.00297 -0.00215 -0.00024 -0.00072 2 2S 0.00001 -0.07481 -0.05489 -0.06631 0.01100 3 3S 0.01579 -0.25432 -0.45460 -0.59016 -0.39052 4 4PX -0.02696 0.01205 -0.02362 -0.03338 -0.01058 5 4PY -0.00150 0.00977 -0.01971 0.01366 -0.00284 6 4PZ -0.04132 -0.00801 0.01609 0.02135 0.00691 7 5PX 0.15277 -0.12941 0.20797 0.28468 -0.02276 8 5PY 0.00950 -0.10182 0.13030 -0.20656 0.10724 9 5PZ 0.23418 0.08681 -0.13956 -0.17924 0.01152 10 6PX -0.27815 -0.71422 0.37806 -1.85569 -3.07796 11 6PY -0.00912 0.57688 -0.32683 1.77051 -3.37488 12 6PZ -0.41939 0.44235 -0.23756 1.14190 2.11825 13 7D 0 -0.02238 0.00990 0.01404 -0.00585 -0.00931 14 7D+1 0.01298 -0.00264 -0.03337 -0.01153 -0.00756 15 7D-1 -0.02522 -0.02987 0.00230 0.02159 0.01035 16 7D+2 0.01481 0.01604 0.05402 0.00257 -0.00821 17 7D-2 -0.01553 0.04767 -0.00037 -0.03398 -0.01743 18 8D 0 -0.00412 0.00362 0.00591 -0.00353 0.00126 19 8D+1 0.00248 0.00021 -0.00497 -0.00198 0.00064 20 8D-1 -0.00649 -0.00561 -0.00226 0.00704 0.00240 21 8D+2 0.00283 0.00541 0.01435 -0.00354 0.00189 22 8D-2 -0.00404 0.00924 0.00465 -0.01132 -0.00354 23 2 Cu 1S 0.00078 0.00002 0.00204 -0.00042 0.00020 24 2S -0.01680 0.01794 -0.01745 -0.00525 0.03251 25 3S -0.46195 0.33773 -0.93869 -0.06817 1.33039 26 4PX 0.00712 -0.02669 0.05417 0.01285 -0.00788 27 4PY 0.02510 -0.01143 -0.01530 0.01664 0.01739 28 4PZ -0.00191 0.01004 0.00042 -0.00051 0.00082 29 5PX -0.00385 0.11476 -0.20423 -0.07499 -0.01366 30 5PY -0.14759 0.04122 0.08735 -0.05890 -0.16188 31 5PZ 0.01316 -0.04946 -0.02341 -0.01130 -0.00217 32 6PX 0.15694 -0.00660 0.44199 0.15223 0.32924 33 6PY 1.19441 -0.47502 0.23408 -1.71979 0.88955 34 6PZ -0.19690 0.68047 0.05127 0.22741 -1.33577 35 7D 0 0.00177 -0.00305 -0.00521 -0.00015 -0.00479 36 7D+1 0.00439 -0.00888 -0.00108 -0.00499 0.00345 37 7D-1 0.01858 0.03737 0.01747 -0.00160 -0.01361 38 7D+2 -0.00188 -0.00720 -0.01558 0.00527 -0.02014 39 7D-2 -0.03904 0.00897 -0.00047 0.03202 -0.02470 40 8D 0 0.00050 -0.00171 0.00313 -0.00049 -0.00221 41 8D+1 0.00155 -0.00405 0.00260 0.00041 -0.00177 42 8D-1 0.00436 0.00678 0.00199 -0.00526 -0.00316 43 8D+2 -0.00180 0.00080 -0.00584 0.00248 -0.00488 44 8D-2 -0.00809 0.00377 0.00177 0.00221 -0.00375 45 3 Cu 1S -0.00077 0.00002 0.00202 -0.00042 0.00022 46 2S 0.01679 0.01837 -0.01716 -0.00538 0.03247 47 3S 0.46099 0.34807 -0.93054 -0.07236 1.32851 48 4PX -0.00423 -0.01986 0.02212 0.00526 -0.00458 49 4PY -0.02499 -0.01087 -0.01677 0.01629 0.01753 50 4PZ 0.00641 0.02088 -0.04892 -0.01243 0.00610 51 5PX 0.01092 0.09135 -0.06436 -0.01876 0.00158 52 5PY 0.14874 0.03890 0.09368 -0.05633 -0.16088 53 5PZ -0.00291 -0.08628 0.19207 0.07627 0.02084 54 6PX -0.21572 -0.60803 0.12160 -0.08741 1.35466 55 6PY -1.20716 -0.50264 0.22734 -1.72763 0.93433 56 6PZ 0.11143 -0.24562 -0.43841 -0.15234 0.20798 57 7D 0 0.00063 -0.00823 -0.01014 0.00299 -0.01325 58 7D+1 -0.00574 -0.00301 0.00284 -0.00504 0.00594 59 7D-1 -0.02828 -0.02425 -0.00783 -0.02833 0.02650 60 7D+2 0.00093 -0.00005 -0.01117 0.00530 -0.01792 61 7D-2 0.03259 -0.03092 -0.01693 0.01448 0.00164 62 8D 0 0.00070 -0.00107 -0.00316 0.00217 -0.00445 63 8D+1 -0.00227 -0.00372 0.00609 -0.00119 -0.00101 64 8D-1 -0.00555 -0.00635 -0.00257 0.00030 0.00417 65 8D+2 0.00119 0.00134 -0.00196 0.00060 -0.00406 66 8D-2 0.00724 -0.00481 -0.00099 0.00569 0.00109 67 4 Cu 1S 0.00112 0.00161 -0.00050 -0.00027 0.00005 68 2S 0.01009 0.02871 0.01314 0.01204 -0.04059 69 3S -0.01384 0.12765 0.25873 0.24522 -0.62478 70 4PX 0.00436 0.00763 -0.01502 -0.00211 -0.01198 71 4PY -0.04299 0.01430 0.01174 -0.04147 -0.01404 72 4PZ 0.00491 -0.04015 0.04343 0.01119 -0.00616 73 5PX -0.05500 -0.10637 0.17526 0.06196 0.02615 74 5PY 0.19337 -0.10230 -0.07393 0.27439 0.08622 75 5PZ -0.01931 0.25585 -0.29650 -0.06222 0.06649 76 6PX -0.45740 -0.78839 -0.25157 0.01708 1.14120 77 6PY 3.18701 -0.83544 -1.09104 0.73502 -1.14932 78 6PZ -0.11447 0.93551 0.35528 0.27167 -1.69402 79 7D 0 -0.00780 -0.02283 0.02256 0.00863 0.00981 80 7D+1 -0.00357 -0.01112 0.01665 0.00515 -0.00691 81 7D-1 0.01750 -0.01619 -0.01124 -0.05163 -0.01747 82 7D+2 -0.01637 0.00287 -0.04481 -0.01083 0.01081 83 7D-2 -0.00616 -0.03173 -0.00999 -0.02769 -0.01870 84 8D 0 -0.00153 -0.00267 0.00240 -0.00139 0.00384 85 8D+1 -0.00078 -0.00271 0.00298 0.00247 -0.00137 86 8D-1 0.00370 -0.00354 -0.00161 -0.00934 -0.00585 87 8D+2 -0.00426 -0.00105 -0.00814 -0.00203 0.00085 88 8D-2 -0.00125 -0.00659 -0.00048 -0.00627 -0.00226 89 5 Cu 1S -0.00110 0.00160 -0.00050 -0.00029 0.00002 90 2S -0.01152 0.02849 0.01331 0.01211 -0.04081 91 3S -0.00637 0.12544 0.25978 0.24582 -0.62657 92 4PX 0.00176 0.03916 -0.04605 -0.00974 0.00118 93 4PY 0.04319 0.01577 0.01002 -0.04177 -0.01338 94 4PZ 0.00447 0.00877 -0.00446 -0.00072 0.01419 95 5PX 0.00914 -0.27254 0.34344 0.07325 -0.05220 96 5PY -0.19496 -0.11012 -0.06423 0.27443 0.08209 97 5PZ -0.05063 -0.00256 -0.03643 -0.04361 -0.05565 98 6PX 0.16943 -1.13447 -0.37714 -0.25915 2.01104 99 6PY -3.18171 -0.84536 -1.09545 0.72636 -1.08483 100 6PZ -0.29338 0.36898 0.12042 -0.16127 -0.30795 101 7D 0 0.01156 -0.00215 -0.02822 -0.01047 -0.00094 102 7D+1 0.00037 -0.02438 0.04154 0.00984 -0.00333 103 7D-1 0.00300 0.03424 0.01198 0.04575 0.02475 104 7D+2 0.01265 -0.01245 -0.01685 -0.00636 0.01423 105 7D-2 0.01920 0.00006 0.00715 0.03611 0.00914 106 8D 0 0.00308 -0.00241 -0.00460 -0.00031 -0.00158 107 8D+1 -0.00022 -0.00345 0.00651 0.00092 0.00089 108 8D-1 0.00069 0.00709 0.00069 0.00946 0.00454 109 8D+2 0.00310 -0.00190 -0.00419 -0.00391 0.00330 110 8D-2 0.00401 0.00025 0.00129 0.00587 0.00470 111 6 Cu 1S 0.00002 -0.00189 -0.00087 0.00324 0.00036 112 2S 0.00002 0.04621 -0.03821 0.05886 -0.01496 113 3S 0.00331 1.19235 -0.46806 0.57987 -0.38648 114 4PX 0.01866 -0.00233 -0.02421 0.01884 0.04639 115 4PY 0.00120 -0.00430 0.04453 0.01404 -0.00387 116 4PZ 0.02862 0.00153 0.01413 -0.01264 -0.03002 117 5PX -0.09696 -0.05809 0.23379 -0.08476 -0.28068 118 5PY -0.00697 0.00234 -0.25647 0.01263 0.01614 119 5PZ -0.14788 0.03833 -0.14266 0.05431 0.18195 120 6PX 0.37654 1.31390 0.65304 2.00102 -1.93704 121 6PY 0.00918 -1.55248 -0.83485 1.22628 0.36941 122 6PZ 0.55608 -0.80689 -0.39419 -1.34611 1.24377 123 7D 0 0.01899 0.01441 0.01129 0.00226 0.00538 124 7D+1 -0.00810 0.04089 -0.00756 0.00772 0.01155 125 7D-1 -0.02730 -0.00308 -0.01477 0.02258 -0.01260 126 7D+2 -0.00894 -0.01181 0.02472 -0.00044 -0.00243 127 7D-2 -0.01835 0.00700 0.02468 -0.03437 0.02017 128 8D 0 0.00209 0.00172 0.00171 -0.00040 0.00235 129 8D+1 -0.00078 0.00458 -0.00053 0.00003 0.00443 130 8D-1 -0.00501 -0.00123 -0.00049 0.00574 -0.00228 131 8D+2 -0.00086 -0.00118 0.00340 -0.00010 -0.00013 132 8D-2 -0.00329 0.00218 0.00104 -0.00890 0.00386 133 7 Cu 1S 0.00001 0.00269 0.00146 -0.00154 0.00210 134 2S 0.00038 -0.05975 0.01018 -0.00242 0.00849 135 3S 0.00736 -2.11546 0.24857 0.11659 -0.35740 136 4PX -0.01773 -0.02041 0.04213 0.03633 0.01628 137 4PY -0.00096 -0.04761 0.00690 0.03357 0.00169 138 4PZ -0.02741 0.01501 -0.02753 -0.02472 -0.01065 139 5PX 0.10793 0.00468 -0.17898 -0.15702 -0.11254 140 5PY 0.00657 0.23922 -0.01624 -0.14674 -0.00939 141 5PZ 0.16643 -0.01185 0.11614 0.10670 0.07352 142 6PX -0.98119 -0.47190 -0.00536 1.29308 -0.63500 143 6PY -0.05241 0.04137 1.06518 -0.41984 3.79995 144 6PZ -1.52050 0.31286 -0.02456 -0.82136 0.29138 145 7D 0 0.04223 -0.01016 -0.02457 0.00878 -0.00239 146 7D+1 -0.02147 -0.02239 -0.01204 -0.03034 0.00391 147 7D-1 -0.00282 0.01428 0.00120 -0.00083 -0.01565 148 7D+2 -0.02403 0.00422 -0.03143 0.04207 -0.00921 149 7D-2 -0.00367 -0.02325 -0.00591 0.00317 0.02357 150 8D 0 0.00786 0.00075 -0.00530 0.00182 0.00093 151 8D+1 -0.00398 0.00140 -0.00532 -0.00870 0.00203 152 8D-1 -0.00062 0.00425 -0.00123 -0.00280 -0.00160 153 8D+2 -0.00448 0.00060 -0.00454 0.01054 -0.00039 154 8D-2 -0.00070 -0.00635 0.00103 0.00469 0.00261 155 8 Cu 1S 0.00003 -0.00147 -0.00012 0.00007 0.00009 156 2S 0.00025 0.00683 0.08224 -0.02764 0.00636 157 3S -0.00057 0.38227 1.93426 -0.41392 -0.22593 158 4PX 0.01207 -0.01065 0.03220 -0.01166 -0.04449 159 4PY 0.00078 0.00473 -0.04722 0.04317 -0.00149 160 4PZ 0.01880 0.00661 -0.01939 0.00610 0.02878 161 5PX -0.07804 -0.00405 -0.08521 0.04832 0.24150 162 5PY -0.00530 -0.01607 0.19136 -0.18579 0.03795 163 5PZ -0.12125 0.00396 0.04906 -0.02484 -0.15716 164 6PX 1.43910 0.91216 1.35442 -1.05754 -0.20958 165 6PY 0.08077 2.23600 0.82927 0.05308 -0.07756 166 6PZ 2.20135 -0.66484 -0.89946 0.68330 0.13183 167 7D 0 -0.02521 0.03426 0.00356 -0.00572 0.00700 168 7D+1 0.01535 0.00939 -0.01071 0.01734 0.01950 169 7D-1 -0.04479 -0.00237 -0.00474 -0.01471 0.00495 170 7D+2 0.01773 0.05009 0.01519 -0.02700 -0.00486 171 7D-2 -0.02774 0.00971 0.00789 0.02134 -0.00654 172 8D 0 -0.00551 0.00695 -0.00329 0.00003 0.00137 173 8D+1 0.00328 0.00481 -0.00823 0.00276 0.00508 174 8D-1 -0.00797 -0.00166 0.00180 -0.00537 -0.00103 175 8D+2 0.00372 0.00738 0.00191 -0.00300 -0.00234 176 8D-2 -0.00489 0.00375 -0.00322 0.00819 0.00175 177 9 C 1S -0.00006 -0.01668 -0.01467 0.00558 0.00437 178 2S 0.00013 0.03890 0.03852 -0.01715 -0.01896 179 3S 0.00116 0.18961 0.10586 -0.00199 -0.02524 180 4PX -0.03493 0.01740 -0.05640 -0.01569 0.08213 181 4PY -0.00178 0.05805 -0.00191 0.00922 0.01030 182 4PZ -0.05360 -0.01277 0.03699 0.00986 -0.05375 183 5PX -0.02581 0.06264 -0.07368 0.03833 0.07648 184 5PY -0.00198 0.00742 -0.00411 -0.15410 0.15213 185 5PZ -0.03992 -0.04046 0.04822 -0.01961 -0.05484 186 10 O 1S -0.00006 -0.00740 0.00747 -0.01779 0.00616 187 2S 0.00023 0.02279 -0.02291 0.05734 -0.02110 188 3S 0.00000 0.02299 -0.03689 0.05322 -0.00597 189 4PX 0.03813 0.00952 0.01286 0.02519 0.03265 190 4PY 0.00190 -0.03138 -0.01006 -0.00948 0.03862 191 4PZ 0.05837 -0.00552 -0.00827 -0.01622 -0.02243 192 5PX 0.02186 -0.00494 0.02699 0.02331 -0.02079 193 5PY 0.00095 -0.04472 0.00391 -0.02472 0.01648 194 5PZ 0.03332 0.00456 -0.01784 -0.01414 0.01288 111 112 113 114 115 V V V V V EIGENVALUES -- 0.07942 0.08274 0.08426 0.08435 0.08888 1 1 Cu 1S 0.00000 0.00003 0.00039 -0.00411 -0.00018 2 2S 0.00019 0.00023 0.00212 -0.02164 0.01429 3 3S 0.00855 0.00533 0.06142 -0.69015 -0.31375 4 4PX -0.00519 0.01192 0.00713 0.01770 -0.03630 5 4PY -0.00027 0.00056 -0.00001 0.00455 -0.02028 6 4PZ -0.00807 0.01858 0.01461 -0.00983 0.02473 7 5PX 0.04932 -0.11020 -0.04952 -0.12575 0.15104 8 5PY 0.00378 -0.00611 -0.01307 0.10849 0.19841 9 5PZ 0.07670 -0.17065 -0.10169 0.06474 -0.10770 10 6PX -1.94533 3.08277 -1.58355 2.74766 7.39960 11 6PY -0.09162 0.15773 -0.10034 0.39080 1.52069 12 6PZ -3.02400 4.74700 -1.88365 -2.00242 -4.90333 13 7D 0 -0.00187 -0.01138 0.01002 0.00103 -0.00580 14 7D+1 0.00173 0.00437 -0.00703 0.01017 -0.01096 15 7D-1 -0.01343 0.02760 0.01611 0.00027 0.00042 16 7D+2 0.00198 0.00485 -0.00601 -0.01009 -0.00013 17 7D-2 -0.00862 0.01827 0.00983 0.00302 -0.00068 18 8D 0 -0.00170 -0.00066 -0.00009 0.00217 -0.00072 19 8D+1 0.00100 0.00015 -0.00082 0.00508 -0.00485 20 8D-1 -0.00217 0.00274 0.00554 -0.00029 0.00047 21 8D+2 0.00113 0.00018 -0.00034 -0.00089 0.00309 22 8D-2 -0.00131 0.00175 0.00341 0.00180 -0.00058 23 2 Cu 1S 0.00061 -0.00032 -0.00212 0.00073 0.00086 24 2S -0.01289 0.02123 0.01566 -0.01248 -0.02144 25 3S -0.67013 0.60284 0.93468 -1.30389 -0.65520 26 4PX 0.01851 -0.03020 -0.03070 -0.01853 0.00490 27 4PY 0.00081 -0.00977 0.01069 -0.00167 0.03629 28 4PZ -0.01878 0.00445 0.01206 -0.00783 -0.00179 29 5PX -0.03693 0.17819 0.13768 0.12716 0.01244 30 5PY -0.01678 0.05557 -0.06225 0.03815 -0.28169 31 5PZ 0.09939 -0.05054 -0.11183 0.05885 0.01938 32 6PX 0.18502 -0.95567 -1.57286 -1.93674 0.30210 33 6PY -0.56517 4.15602 -2.91299 0.64946 4.68663 34 6PZ 3.30202 2.97841 3.55901 0.20602 0.56973 35 7D 0 -0.01687 -0.00782 0.00256 -0.00240 0.01037 36 7D+1 -0.01521 -0.02971 -0.03549 0.01311 -0.00302 37 7D-1 -0.00424 0.00099 0.00452 -0.00534 -0.02760 38 7D+2 -0.00982 -0.00029 0.01557 -0.00100 0.01627 39 7D-2 0.00519 -0.01931 0.00843 0.00403 -0.02868 40 8D 0 -0.00088 -0.00166 -0.00035 0.00199 0.00298 41 8D+1 0.00127 -0.00495 -0.00524 0.00266 0.00032 42 8D-1 -0.00051 -0.00036 0.00094 -0.00273 -0.00285 43 8D+2 -0.00372 -0.00098 0.00158 -0.00241 0.00155 44 8D-2 0.00086 0.00046 -0.00136 -0.00029 -0.00407 45 3 Cu 1S -0.00060 0.00032 0.00195 0.00113 0.00086 46 2S 0.01270 -0.02111 -0.01329 -0.01560 -0.02093 47 3S 0.66319 -0.58858 -0.68654 -1.46826 -0.63917 48 4PX -0.02463 0.01599 0.02342 0.00424 0.00319 49 4PY -0.00118 0.00908 -0.01059 -0.00273 0.03607 50 4PZ 0.00929 -0.02654 -0.02597 0.01541 -0.00620 51 5PX 0.10505 -0.11648 -0.15599 -0.03383 -0.00844 52 5PY 0.02092 -0.05304 0.05335 0.04208 -0.28163 53 5PZ 0.00563 0.14707 0.10179 -0.12395 -0.00136 54 6PX 2.91607 3.22870 3.90451 -0.22413 -0.63911 55 6PY 0.72276 -4.03833 2.85932 1.19075 4.63742 56 6PZ 1.48663 0.49960 -0.43764 1.60927 -0.75769 57 7D 0 0.01240 0.01845 0.00965 0.01055 0.00461 58 7D+1 0.01748 0.02467 0.02570 0.01249 -0.00285 59 7D-1 0.00517 -0.01525 0.01036 0.00070 0.03867 60 7D+2 0.01245 -0.00479 -0.02255 -0.01213 0.01600 61 7D-2 -0.00431 0.00947 -0.00081 0.00650 0.01441 62 8D 0 0.00160 0.00344 0.00228 -0.00019 0.00030 63 8D+1 -0.00165 0.00396 0.00350 0.00455 0.00152 64 8D-1 0.00083 0.00063 -0.00089 0.00125 0.00511 65 8D+2 0.00333 -0.00005 -0.00237 -0.00166 0.00266 66 8D-2 -0.00068 -0.00037 0.00094 0.00272 0.00119 67 4 Cu 1S 0.00177 0.00245 0.00298 0.00129 -0.00080 68 2S -0.02191 0.02293 0.05003 -0.01427 0.01845 69 3S -0.58625 0.01262 0.61791 -0.12214 0.25274 70 4PX 0.02163 -0.02251 -0.02652 -0.02781 0.01603 71 4PY 0.00196 0.00815 -0.00117 -0.02040 0.01419 72 4PZ -0.00356 0.01678 0.02603 -0.01286 0.00737 73 5PX -0.17626 0.10178 0.15082 0.14955 -0.10497 74 5PY -0.00865 -0.03848 -0.00976 0.16087 -0.07595 75 5PZ -0.00307 -0.10556 -0.14265 0.02572 -0.07441 76 6PX -3.07313 0.95967 2.44131 0.20617 -1.23942 77 6PY -0.18269 -1.77866 1.10311 -1.11589 -3.49951 78 6PZ -1.13533 -3.32078 -4.10898 -1.97216 1.90662 79 7D 0 0.00317 -0.00107 -0.00635 -0.01140 0.00208 80 7D+1 -0.02915 -0.00308 0.00040 -0.02504 0.00866 81 7D-1 -0.00037 0.00458 -0.00516 -0.01688 -0.00108 82 7D+2 -0.01162 0.00143 0.00233 0.02926 -0.00844 83 7D-2 -0.00387 -0.00719 0.01156 -0.01416 -0.00942 84 8D 0 -0.00077 -0.00150 -0.00266 -0.00046 0.00146 85 8D+1 -0.00376 0.00167 0.00156 -0.00567 -0.00014 86 8D-1 0.00051 0.00001 -0.00162 -0.00112 0.00020 87 8D+2 -0.00445 -0.00036 -0.00039 0.01008 -0.00108 88 8D-2 -0.00103 0.00099 0.00088 -0.00185 -0.00080 89 5 Cu 1S -0.00177 -0.00247 -0.00318 0.00069 -0.00084 90 2S 0.02148 -0.02255 -0.04618 -0.02378 0.01837 91 3S 0.57817 -0.00760 -0.58107 -0.23286 0.26082 92 4PX -0.01197 0.02466 0.03376 0.00770 -0.00006 93 4PY -0.00150 -0.00777 0.00519 -0.01834 0.01309 94 4PZ 0.01855 -0.01391 -0.01958 0.02838 -0.01888 95 5PX 0.06898 -0.13896 -0.19445 -0.00564 0.02263 96 5PY 0.00358 0.03469 -0.02202 0.15327 -0.06747 97 5PZ -0.16297 0.05118 0.10830 -0.13725 0.13164 98 6PX 0.20600 -3.50520 -4.99050 0.92204 -1.90396 99 6PY 0.05208 1.66070 -1.01934 -1.17544 -3.59044 100 6PZ -3.25566 -0.55529 0.47433 0.77392 0.46125 101 7D 0 0.02813 0.00105 -0.00512 0.00537 -0.00184 102 7D+1 0.01311 0.00364 0.01143 -0.03428 0.00911 103 7D-1 -0.00153 -0.00497 0.00462 0.02114 0.00907 104 7D+2 -0.00632 -0.00174 0.00039 0.01688 -0.00648 105 7D-2 0.00141 0.00710 -0.01057 0.00737 -0.00283 106 8D 0 0.00550 -0.00126 -0.00198 0.00320 -0.00130 107 8D+1 0.00134 -0.00020 0.00201 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-1.52163 -5.40573 -1.83191 -2.04852 2.25225 11 6PY -0.08824 -1.64012 -0.09882 -0.64064 -0.31824 12 6PZ -2.22015 3.52913 -2.79959 1.34902 -1.44622 13 7D 0 -0.00501 -0.02247 -0.01859 0.00917 -0.01494 14 7D+1 0.00162 -0.01895 0.00849 0.00694 0.03566 15 7D-1 0.03263 0.00912 0.02084 -0.00305 0.03604 16 7D+2 0.00121 -0.02075 0.00911 0.00980 -0.05311 17 7D-2 0.02165 -0.01708 0.01407 0.00620 -0.05836 18 8D 0 -0.00084 -0.00695 -0.00247 0.00319 -0.00588 19 8D+1 0.00023 -0.00468 0.00077 0.00406 0.01047 20 8D-1 0.00825 0.00228 0.00872 -0.00144 0.01163 21 8D+2 0.00006 -0.00757 0.00075 0.00175 -0.01807 22 8D-2 0.00546 -0.00448 0.00568 0.00282 -0.01897 23 2 Cu 1S -0.00065 -0.00131 -0.00067 -0.00116 -0.00111 24 2S -0.02165 -0.05891 -0.00021 -0.03780 -0.03908 25 3S -0.45758 -1.52523 0.04927 -1.15178 -0.24762 26 4PX -0.04762 0.00526 -0.00614 0.01690 -0.00112 27 4PY 0.00742 0.03210 -0.04134 0.00228 -0.00477 28 4PZ 0.01319 0.00628 0.00558 0.03698 0.06550 29 5PX 0.30251 0.00427 0.04653 -0.10375 0.03708 30 5PY -0.05493 -0.25023 0.30894 -0.02300 0.03111 31 5PZ -0.09562 -0.04323 -0.04311 -0.27820 -0.54835 32 6PX -0.03609 -0.42310 0.02974 -0.03251 0.43962 33 6PY -0.48396 -3.81908 -0.57457 0.28614 1.39391 34 6PZ -3.54641 0.92848 0.07206 -2.09406 1.18854 35 7D 0 -0.01707 0.00062 0.00191 -0.03748 -0.03464 36 7D+1 -0.01945 0.00372 -0.00128 -0.00131 0.00141 37 7D-1 -0.00401 0.00585 0.00266 -0.00434 -0.01089 38 7D+2 -0.01840 0.02888 -0.00107 0.01326 0.01712 39 7D-2 0.00309 -0.02621 0.00745 -0.00038 0.00455 40 8D 0 -0.00355 0.00053 0.00149 -0.00514 -0.00875 41 8D+1 -0.00804 0.00064 -0.00083 -0.00506 -0.00124 42 8D-1 0.00024 -0.00131 -0.00329 0.00107 -0.00236 43 8D+2 -0.00231 0.00372 0.00096 0.00321 0.00190 44 8D-2 -0.00034 -0.00685 0.00329 0.00014 0.00243 45 3 Cu 1S 0.00062 -0.00131 0.00069 -0.00114 -0.00109 46 2S 0.02243 -0.05811 0.00092 -0.03874 -0.03885 47 3S 0.48789 -1.50131 -0.02215 -1.18025 -0.24234 48 4PX 0.03097 -0.00410 0.00691 -0.02727 -0.06040 49 4PY -0.00981 0.03133 0.04132 0.00146 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1.40311 70 4PX -0.03932 0.02477 -0.00125 0.01906 0.04964 71 4PY 0.00773 0.00336 0.01430 0.01057 -0.03070 72 4PZ 0.01530 0.01011 0.00237 -0.00616 0.02617 73 5PX 0.20260 -0.15550 0.00984 -0.09027 -0.26849 74 5PY -0.05693 -0.09340 -0.14357 -0.05886 0.21627 75 5PZ -0.16583 -0.07658 -0.01757 -0.00096 -0.19339 76 6PX -5.63452 0.04175 0.30483 4.04743 0.63593 77 6PY 0.29064 4.52528 8.38018 -1.06931 -1.50397 78 6PZ 6.65908 0.29037 -0.21930 -5.13043 1.40016 79 7D 0 0.01333 0.00155 -0.00370 -0.03244 0.04891 80 7D+1 0.03268 0.00112 -0.00270 -0.00120 -0.03308 81 7D-1 -0.00322 -0.00198 0.00739 0.00766 -0.00999 82 7D+2 -0.01761 0.00975 0.00202 0.00571 0.02130 83 7D-2 -0.00038 0.02517 0.03762 -0.00529 -0.00046 84 8D 0 -0.00191 0.00166 -0.00073 -0.00745 0.00962 85 8D+1 0.00503 -0.00135 -0.00145 0.00260 -0.01226 86 8D-1 0.00025 -0.00652 -0.00500 0.00235 -0.00082 87 8D+2 -0.00206 0.00254 0.00061 0.00146 0.00474 88 8D-2 -0.00136 0.00276 0.00696 -0.00061 0.00035 89 5 Cu 1S -0.00273 -0.00078 -0.00068 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54 6PX 0.63392 0.85883 -0.92593 -2.08241 -0.13724 55 6PY 2.11221 -0.37293 -0.98401 -0.24290 -1.86389 56 6PZ 0.04714 -0.36344 -0.35297 -0.99556 0.07456 57 7D 0 0.00514 -0.03270 0.02014 0.00125 -0.01744 58 7D+1 -0.02196 -0.00929 0.03302 0.05867 0.01002 59 7D-1 -0.07369 -0.01979 -0.01070 -0.00390 0.09698 60 7D+2 0.01150 0.03763 -0.09722 -0.06349 0.02136 61 7D-2 0.04998 -0.00289 0.00970 0.02242 0.07005 62 8D 0 0.00270 -0.00452 0.01497 -0.00647 -0.01442 63 8D+1 -0.00660 -0.00149 0.00839 0.03369 0.00644 64 8D-1 -0.02121 0.01073 0.01526 -0.00121 0.02776 65 8D+2 0.00202 0.03847 -0.01357 -0.02785 0.01498 66 8D-2 0.00371 -0.00137 0.00655 0.00546 -0.00806 67 4 Cu 1S 0.00235 0.01445 0.01002 -0.01114 0.00374 68 2S 0.01009 0.09006 0.03404 -0.02172 -0.02019 69 3S -0.67730 1.02139 -0.31973 2.92126 -3.18818 70 4PX -0.00457 0.01295 -0.04203 -0.06429 0.02182 71 4PY -0.06470 0.00932 0.03544 -0.02033 -0.01368 72 4PZ -0.00094 -0.04767 0.04405 0.06713 0.01518 73 5PX -0.01772 -0.41459 0.81556 1.65294 -0.61116 74 5PY 0.89545 -0.16150 -0.61792 0.35953 0.78202 75 5PZ 0.00835 0.82048 -0.77518 -1.34991 -0.48683 76 6PX -0.24725 0.81020 -0.93362 -1.94669 -0.28810 77 6PY -2.04923 0.14418 1.35948 -0.80025 1.49218 78 6PZ -0.46037 -0.86911 1.36189 3.53695 -0.62412 79 7D 0 -0.01109 0.00366 -0.00382 -0.02811 0.00974 80 7D+1 0.02297 -0.02380 -0.01529 -0.04636 0.01520 81 7D-1 0.04973 -0.01707 -0.02705 0.02340 0.08355 82 7D+2 -0.01445 -0.03411 0.03305 0.04359 -0.00536 83 7D-2 -0.03087 -0.00233 -0.01854 -0.00056 -0.01776 84 8D 0 -0.00297 0.01733 -0.00970 -0.01801 0.01647 85 8D+1 0.00716 -0.00883 0.00316 -0.01973 -0.00420 86 8D-1 0.01753 -0.00439 -0.00487 0.01095 0.03980 87 8D+2 -0.00509 -0.01409 0.02164 0.03626 0.00231 88 8D-2 -0.00440 -0.00199 -0.00946 -0.00012 -0.01774 89 5 Cu 1S -0.00220 0.01449 0.00979 0.01114 0.00285 90 2S -0.00907 0.09019 0.03307 0.02196 -0.02497 91 3S 0.69607 0.99897 -0.31879 -2.89183 -3.15578 92 4PX -0.00052 0.04862 -0.05847 0.08696 -0.00472 93 4PY 0.06499 0.01010 0.03456 0.02151 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1S -0.00001 0.00784 -0.01298 -0.00011 -0.00580 134 2S -0.00004 0.04739 -0.04531 -0.00079 0.07729 135 3S -0.01290 -2.10304 0.20546 0.00244 4.95879 136 4PX 0.03459 -0.01671 -0.00526 0.01436 -0.04417 137 4PY 0.00242 0.05837 0.00549 0.00084 -0.04084 138 4PZ 0.05367 0.00840 0.00316 0.02201 0.03037 139 5PX -0.57838 0.10057 0.03491 -0.46238 1.35322 140 5PY -0.04061 -1.23345 0.33373 -0.02421 0.94185 141 5PZ -0.89379 -0.01466 -0.03293 -0.71358 -0.92305 142 6PX 0.96254 -0.99608 0.15415 1.11811 -0.04715 143 6PY 0.06201 1.24368 -0.31231 0.05489 1.21130 144 6PZ 1.50001 0.59092 -0.09283 1.72022 0.00317 145 7D 0 0.08276 -0.00799 -0.01027 0.02962 -0.02207 146 7D+1 -0.04207 -0.06877 0.00957 -0.00990 -0.05229 147 7D-1 -0.01873 0.06084 -0.00504 -0.10223 -0.00552 148 7D+2 -0.04601 0.05598 -0.02651 -0.01024 0.00609 149 7D-2 -0.01660 -0.09340 0.00596 -0.06724 0.00463 150 8D 0 0.01439 0.00529 -0.00291 0.01697 -0.00745 151 8D+1 -0.00676 -0.00773 0.00579 -0.00760 -0.02503 152 8D-1 -0.01311 0.00875 -0.01306 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-0.00845 0.02992 -0.02261 0.03592 0.00049 17 7D-2 0.02550 0.01490 -0.06960 0.03568 0.03811 18 8D 0 0.00935 0.01224 0.01211 0.00990 0.01016 19 8D+1 -0.00562 -0.00567 -0.00525 -0.01473 0.02267 20 8D-1 0.02015 -0.01130 -0.01616 -0.00709 -0.02358 21 8D+2 -0.00697 0.02433 -0.00746 0.02913 -0.00466 22 8D-2 0.01305 0.01923 -0.01193 0.01165 0.03719 23 2 Cu 1S 0.00680 0.00666 0.02903 -0.00901 0.00207 24 2S 0.05902 0.02991 0.26836 -0.10627 -0.04054 25 3S 1.41314 0.10205 5.14822 -3.20072 -4.86861 26 4PX 0.02447 0.00059 0.09167 -0.06613 -0.04351 27 4PY -0.03430 -0.05452 0.00074 0.00830 0.01151 28 4PZ 0.00871 0.00441 0.04881 0.01937 -0.00646 29 5PX -0.59328 -0.03084 -2.01237 1.44844 1.63676 30 5PY 0.82334 1.49112 -0.07956 -0.18792 -0.33593 31 5PZ -0.14186 0.02147 -1.14950 -0.46294 0.07038 32 6PX -0.29256 -0.05404 -0.99862 0.83944 0.14589 33 6PY -1.53197 -0.65852 0.19545 0.87483 0.61041 34 6PZ -0.44813 -0.05098 0.00061 0.07707 -0.22773 35 7D 0 0.01755 0.01076 0.01036 0.05291 0.03896 36 7D+1 0.00302 -0.00983 0.07565 0.04440 0.01796 37 7D-1 -0.02160 0.00265 -0.00076 0.00076 0.03129 38 7D+2 0.01318 -0.01509 -0.00366 -0.05170 -0.01677 39 7D-2 -0.04253 -0.13387 0.01064 0.00224 -0.01058 40 8D 0 -0.00076 0.00380 -0.00610 0.01264 0.03704 41 8D+1 -0.00275 -0.00618 0.01403 0.00014 -0.00513 42 8D-1 -0.00445 -0.01461 0.00120 0.00361 0.00276 43 8D+2 0.00651 -0.00059 0.01730 -0.01412 -0.00733 44 8D-2 -0.01879 -0.02728 0.00185 0.00429 0.01092 45 3 Cu 1S -0.00682 0.00576 -0.02888 -0.01005 0.00129 46 2S -0.05974 0.02173 -0.26597 -0.11608 -0.04555 47 3S -1.48524 -0.04946 -5.03777 -3.38812 -4.86505 48 4PX -0.00352 -0.00198 0.00872 -0.04471 -0.01212 49 4PY 0.03541 -0.05421 0.00464 0.00934 0.01311 50 4PZ 0.02490 0.00333 0.10169 0.05583 0.04297 51 5PX 0.14841 -0.08190 -0.26276 1.00988 0.60661 52 5PY -0.83074 1.47823 -0.04887 -0.20633 -0.38391 53 5PZ -0.58127 -0.11750 -2.26247 -1.20871 -1.52512 54 6PX -0.34229 0.05038 0.39351 0.25840 0.24019 55 6PY 1.45466 -0.64760 -0.28902 0.82016 0.61418 56 6PZ -0.52019 0.07181 -0.87683 -0.86860 -0.06874 57 7D 0 -0.00388 -0.03087 -0.04197 -0.02343 -0.01055 58 7D+1 -0.00584 0.00328 -0.06154 0.08084 0.04413 59 7D-1 -0.04675 0.11910 0.00313 -0.00171 -0.00181 60 7D+2 -0.01687 0.00082 0.02332 -0.00730 0.01378 61 7D-2 -0.00097 -0.05668 -0.00336 0.00373 -0.03026 62 8D 0 -0.00194 -0.00839 -0.02247 -0.01369 -0.01697 63 8D+1 0.00552 -0.00248 0.00046 0.01371 0.02316 64 8D-1 -0.01845 0.03025 0.00014 -0.00587 -0.01046 65 8D+2 -0.00333 0.00309 -0.00092 0.00117 0.02477 66 8D-2 0.00321 0.00246 0.00023 -0.00088 0.00435 67 4 Cu 1S -0.01179 -0.00845 -0.03531 0.01247 0.01256 68 2S -0.06250 -0.04451 -0.16841 0.13160 -0.02085 69 3S 0.23063 0.63037 1.79818 3.32309 -5.71855 70 4PX 0.00146 0.01880 0.02762 -0.03417 0.00585 71 4PY 0.08325 0.03537 -0.02391 -0.03344 0.01166 72 4PZ 0.02408 -0.01130 0.00479 -0.00116 0.04443 73 5PX 0.09017 -0.57638 -0.01834 0.26016 0.00316 74 5PY -1.59339 -0.73083 0.34347 0.90612 -0.25943 75 5PZ -0.55788 0.49276 -0.35248 0.07186 -1.78334 76 6PX -0.33279 -0.02161 -0.06737 -0.05352 0.24688 77 6PY 2.79414 0.49431 -0.37043 -1.00526 -0.97506 78 6PZ 0.48453 -0.00859 0.16100 0.61296 -1.79556 79 7D 0 -0.01041 0.02908 -0.00136 0.02569 0.02995 80 7D+1 -0.03130 -0.00607 -0.05268 -0.08564 -0.01331 81 7D-1 -0.03454 -0.07591 0.01945 0.04478 -0.01616 82 7D+2 0.01642 0.00329 0.04995 -0.00683 0.05514 83 7D-2 -0.05963 0.06222 -0.00411 0.05144 0.02934 84 8D 0 -0.00175 0.01608 0.00119 0.01951 0.01551 85 8D+1 -0.01036 -0.00797 -0.01199 -0.02918 -0.01650 86 8D-1 -0.01736 -0.02343 0.00735 0.00778 0.00471 87 8D+2 0.00914 -0.00776 0.01550 -0.00943 0.04032 88 8D-2 -0.02162 0.01348 -0.00084 0.01685 0.00045 89 5 Cu 1S 0.01205 -0.00748 0.03507 0.01367 0.01269 90 2S 0.06303 -0.04014 0.16568 0.13674 -0.01808 91 3S -0.30288 0.57678 -1.87783 3.23350 -5.56454 92 4PX 0.02324 0.01699 -0.00742 -0.01216 -0.03789 93 4PY -0.08355 0.03496 0.02576 -0.03020 0.00968 94 4PZ 0.01474 -0.01366 0.02537 0.03389 -0.02240 95 5PX -0.57483 -0.67567 -0.29180 0.00595 1.60930 96 5PY 1.62184 -0.72489 -0.38527 0.85277 -0.18178 97 5PZ -0.20831 0.35839 -0.14794 -0.31156 0.69059 98 6PX 0.66427 0.00189 0.16304 -0.54777 1.77626 99 6PY -2.74441 0.47675 0.46116 -0.98287 -0.88978 100 6PZ 0.03605 -0.00295 -0.01142 -0.14950 0.52178 101 7D 0 0.01102 -0.00693 -0.00124 -0.06113 0.02541 102 7D+1 0.03642 0.01149 0.05453 -0.03345 -0.00937 103 7D-1 -0.06982 -0.02548 0.00876 -0.06824 -0.01567 104 7D+2 -0.00972 0.01894 -0.05169 0.04879 0.05702 105 7D-2 -0.01052 0.09666 0.01607 -0.01777 0.03001 106 8D 0 0.00185 -0.01462 -0.00222 -0.02892 0.01507 107 8D+1 0.01263 0.00716 0.01257 -0.00254 -0.01540 108 8D-1 -0.02712 -0.00348 0.00317 -0.01963 0.00050 109 8D+2 -0.00568 0.00800 -0.01614 0.01976 0.04104 110 8D-2 -0.00847 0.02772 0.00529 0.00116 -0.00244 111 6 Cu 1S -0.00052 -0.02268 0.00075 -0.01229 -0.03185 112 2S -0.00164 -0.18279 0.00506 -0.03327 -0.07562 113 3S 0.07832 -2.36628 -0.00088 3.55844 4.64685 114 4PX 0.03685 0.01936 0.02191 -0.00814 -0.01926 115 4PY 0.00152 -0.06534 0.00202 0.00300 0.04593 116 4PZ 0.05501 -0.00956 0.03204 0.00587 0.01114 117 5PX -0.93076 -0.51789 -0.66562 0.21092 1.18877 118 5PY -0.04117 1.04327 -0.03813 -0.17498 -2.32829 119 5PZ -1.38343 0.27483 -0.97686 -0.15104 -0.70497 120 6PX 1.34004 0.56732 -0.04286 -1.56134 -0.70254 121 6PY 0.03968 0.52055 -0.04547 0.55095 -0.72272 122 6PZ 1.99790 -0.37813 -0.18464 0.97554 0.47631 123 7D 0 -0.01459 0.02026 0.02256 -0.00982 -0.01699 124 7D+1 -0.00013 0.03551 -0.01764 -0.02147 0.04342 125 7D-1 0.10178 -0.03217 0.09877 0.05330 0.00078 126 7D+2 0.00186 -0.00175 -0.01924 0.00622 -0.06855 127 7D-2 0.06588 0.05642 0.06409 -0.08039 -0.00289 128 8D 0 -0.00391 0.00201 0.01581 -0.00334 -0.01739 129 8D+1 -0.00012 -0.00389 -0.00932 -0.00782 0.03101 130 8D-1 0.03146 -0.01182 0.01967 0.01542 -0.00214 131 8D+2 0.00039 0.00492 -0.00989 0.00200 -0.05750 132 8D-2 0.02040 0.01943 0.01249 -0.02376 0.00022 133 7 Cu 1S 0.00008 -0.01669 -0.00007 0.00659 -0.02662 134 2S 0.00240 -0.16771 0.00285 -0.05402 -0.05296 135 3S 0.08631 -4.05163 0.14858 -4.73227 5.54035 136 4PX -0.00350 0.05802 -0.01074 0.06773 -0.02575 137 4PY -0.00106 0.05237 -0.00144 0.00534 -0.00522 138 4PZ -0.00350 -0.03967 -0.01194 -0.04452 0.01695 139 5PX 0.20304 -1.27789 0.14808 -1.61331 0.81247 140 5PY 0.03339 -1.21406 0.02019 -0.06636 0.95187 141 5PZ 0.26154 0.87599 0.10876 1.05056 -0.56868 142 6PX -0.24032 -0.43716 0.15586 0.01162 0.35746 143 6PY 0.00176 -0.29432 0.03847 -0.86774 0.24234 144 6PZ -0.38030 0.29711 0.24028 0.03135 -0.23453 145 7D 0 -0.01930 -0.00194 -0.02201 0.01030 -0.01809 146 7D+1 0.00882 0.02315 0.01015 0.10250 -0.00119 147 7D-1 0.01884 0.04004 -0.04616 0.01692 -0.00141 148 7D+2 0.00949 -0.01804 0.01724 -0.07083 -0.02995 149 7D-2 0.01364 -0.06285 -0.02725 -0.02771 -0.00211 150 8D 0 -0.01176 0.00001 0.00205 0.00551 -0.01365 151 8D+1 0.00526 0.00476 -0.00219 0.02173 -0.00527 152 8D-1 0.00811 0.01606 0.00584 -0.00119 -0.01947 153 8D+2 0.00618 -0.00226 -0.00101 -0.01033 -0.02184 154 8D-2 0.00635 -0.02431 0.00380 0.00266 0.02696 155 8 Cu 1S -0.00048 0.03102 -0.00001 -0.00936 -0.01559 156 2S -0.00429 0.19831 -0.00082 -0.11449 0.05535 157 3S -0.05935 1.01846 -0.00665 -4.24806 6.98895 158 4PX 0.01240 -0.02970 -0.01373 0.04998 -0.05075 159 4PY -0.00051 0.05266 -0.00121 -0.04021 0.06059 160 4PZ 0.01691 0.01727 -0.02148 -0.03187 0.03087 161 5PX -0.43834 0.36275 0.27699 -1.00334 1.46827 162 5PY -0.00487 -0.81932 0.01736 1.08745 -1.88695 163 5PZ -0.61624 -0.20609 0.44509 0.63518 -0.89370 164 6PX 0.60850 -0.00729 -0.06755 -0.69446 -0.18643 165 6PY 0.05615 -0.13092 0.02025 -0.01097 -0.95183 166 6PZ 0.93029 0.01607 -0.15240 0.43687 0.15576 167 7D 0 -0.00644 -0.01523 -0.04229 -0.01006 -0.04087 168 7D+1 -0.00119 -0.00727 0.02402 -0.01616 -0.05901 169 7D-1 0.09601 0.03580 -0.00028 -0.04633 0.01780 170 7D+2 -0.00354 -0.01469 0.02467 -0.00513 -0.01449 171 7D-2 0.06300 -0.05627 0.00149 0.06813 -0.03318 172 8D 0 0.01144 0.00218 -0.00277 0.00936 -0.01552 173 8D+1 -0.00649 0.00993 0.00218 0.00640 -0.01284 174 8D-1 0.02125 0.00345 -0.01138 -0.00803 0.01369 175 8D+2 -0.00860 -0.00484 0.00186 0.00998 -0.01414 176 8D-2 0.01379 -0.00506 -0.00718 0.01305 -0.02315 177 9 C 1S -0.00013 0.00029 0.00066 0.00052 -0.03416 178 2S -0.00104 -0.02167 0.00055 -0.05384 0.04957 179 3S 0.00950 0.18162 -0.02822 0.39923 0.93746 180 4PX -0.11918 -0.03828 0.07289 0.07100 -0.03159 181 4PY -0.00696 -0.01007 0.00389 0.01587 0.02287 182 4PZ -0.18475 0.02610 0.11495 -0.04165 0.02146 183 5PX -0.08757 -0.24500 0.11354 -0.03587 -0.36170 184 5PY -0.00688 0.15365 -0.01066 0.42565 0.47585 185 5PZ -0.12623 0.15635 0.16836 0.01455 0.22220 186 10 O 1S 0.00014 0.00180 -0.00020 -0.00106 0.00286 187 2S -0.00030 -0.01967 0.00098 -0.00600 -0.02092 188 3S -0.00234 0.05253 -0.00017 0.06154 0.05118 189 4PX 0.04199 0.00046 -0.04191 -0.00736 0.00635 190 4PY 0.00149 -0.00019 -0.00106 -0.00126 -0.03934 191 4PZ 0.06338 -0.00121 -0.06480 0.00232 -0.00335 192 5PX 0.03727 0.05137 -0.02699 -0.02694 0.07702 193 5PY 0.00134 0.01546 0.00188 -0.04856 -0.06651 194 5PZ 0.05499 -0.03447 -0.04093 0.01751 -0.04875 136 137 138 139 140 V V V V V EIGENVALUES -- 0.29175 0.31593 0.31719 0.39598 0.40133 1 1 Cu 1S -0.00686 0.00023 -0.00271 0.00702 -0.00004 2 2S -0.05485 0.00057 0.02032 0.01859 0.00019 3 3S -0.05486 -0.11173 3.34058 -1.23845 0.00746 4 4PX -0.03082 -0.01115 0.08390 -0.03202 0.01524 5 4PY 0.08891 0.00087 -0.04187 0.02025 0.00097 6 4PZ 0.01611 -0.01080 -0.05345 0.02006 0.02354 7 5PX 0.42741 0.43742 -2.76508 1.38991 -0.66816 8 5PY -1.35907 -0.04829 2.10912 -0.26876 -0.03142 9 5PZ -0.20712 0.45491 1.73963 -0.89071 -1.02118 10 6PX -0.59444 -0.26516 0.48227 4.11070 -1.56793 11 6PY -1.10123 -0.03117 0.56807 1.39946 -0.08251 12 6PZ 0.40570 -0.38348 -0.35211 -2.71282 -2.40555 13 7D 0 -0.03333 0.02960 0.01188 0.00475 -0.00843 14 7D+1 -0.04788 -0.01744 -0.02028 -0.01397 0.00420 15 7D-1 -0.01348 0.05299 0.04420 0.01695 -0.00102 16 7D+2 -0.01584 -0.02248 0.03929 0.02268 0.00459 17 7D-2 0.01698 0.03636 -0.06254 -0.02474 -0.00059 18 8D 0 0.00284 0.02706 0.01198 0.00685 0.01477 19 8D+1 0.00615 -0.01438 -0.00796 -0.00408 -0.00945 20 8D-1 -0.00194 0.01487 -0.00044 0.00848 0.04013 21 8D+2 -0.00082 -0.01749 0.02535 0.01627 -0.01073 22 8D-2 0.00399 0.00881 0.00333 -0.01166 0.02565 23 2 Cu 1S -0.00237 -0.03073 0.02284 0.02326 -0.00924 24 2S -0.05982 -0.07456 0.16612 0.04329 -0.03540 25 3S -2.03764 4.65685 1.44636 -1.86905 -1.36026 26 4PX -0.03094 0.02274 0.04272 -0.00786 -0.00967 27 4PY -0.00642 -0.00785 0.02434 0.00756 -0.00997 28 4PZ 0.00438 0.00898 0.00398 -0.00269 -0.00490 29 5PX 0.66271 -1.10402 -0.97320 0.35826 0.41703 30 5PY -0.49963 0.18607 -0.62363 0.19429 -0.16384 31 5PZ -0.01451 -0.16502 0.58747 -0.02578 -0.03365 32 6PX 0.36376 -0.81563 -0.16856 -0.37326 0.42667 33 6PY -0.43167 -0.09730 0.56977 1.07346 -0.47056 34 6PZ 0.06851 0.43307 -0.12432 0.29750 0.02767 35 7D 0 0.04046 -0.01702 -0.01794 -0.00681 -0.00427 36 7D+1 0.00955 0.00551 -0.05344 -0.00169 0.00110 37 7D-1 0.03088 -0.00253 0.03525 -0.00681 -0.01934 38 7D+2 0.01298 0.06291 -0.03318 -0.00685 -0.02704 39 7D-2 0.04633 -0.01609 0.02646 -0.01234 0.01329 40 8D 0 0.00005 -0.00447 0.00693 0.01927 -0.00419 41 8D+1 -0.00658 0.00101 -0.02645 0.00978 0.00592 42 8D-1 0.00599 0.00103 0.00207 -0.01114 0.01296 43 8D+2 -0.01279 0.01735 0.02095 0.01819 -0.01463 44 8D-2 0.02111 -0.00239 0.00501 -0.00329 0.00486 45 3 Cu 1S -0.00222 0.02927 0.02447 0.02324 0.00908 46 2S -0.05725 0.06238 0.16752 0.04380 0.03500 47 3S -1.95719 -4.81230 1.09582 -1.84897 1.37390 48 4PX -0.01639 -0.00242 0.01269 -0.00086 -0.00082 49 4PY -0.00552 0.00751 0.02350 0.00786 0.00933 50 4PZ 0.02555 0.02759 -0.03908 0.00765 -0.01133 51 5PX 0.30026 0.37303 -0.88934 0.16171 -0.20591 52 5PY -0.52380 -0.19320 -0.63504 0.18506 0.17535 53 5PZ -0.54535 -1.13326 0.58766 -0.31862 0.36260 54 6PX 0.08794 0.72880 0.07461 -0.44994 -0.16355 55 6PY -0.43237 0.05813 0.58171 1.06706 0.47916 56 6PZ -0.33005 -0.58648 0.13505 0.17554 0.37786 57 7D 0 0.01032 -0.04894 -0.05433 -0.00525 0.01773 58 7D+1 0.02997 0.03350 -0.03070 -0.00349 -0.00712 59 7D-1 -0.05212 -0.01741 -0.04551 0.01324 0.00656 60 7D+2 0.03567 -0.02003 -0.01065 -0.00890 0.02030 61 7D-2 -0.00604 0.00562 -0.02312 0.00036 -0.02212 62 8D 0 -0.01138 -0.01402 -0.00401 0.01385 0.00463 63 8D+1 0.00093 0.01033 -0.02040 0.01156 -0.00753 64 8D-1 -0.02307 -0.00288 -0.00514 0.00993 0.01039 65 8D+2 -0.00419 -0.00820 0.02686 0.01986 0.01255 66 8D-2 0.00287 0.00196 0.00093 0.01068 0.01022 67 4 Cu 1S -0.00099 0.01785 -0.01101 0.00313 0.00521 68 2S 0.01878 0.27383 -0.16320 0.04216 -0.07842 69 3S 0.49551 10.02608 -5.39922 1.30093 -4.14700 70 4PX 0.00324 -0.07570 0.06647 -0.00675 0.03320 71 4PY 0.04686 0.00419 -0.00949 0.00865 -0.01846 72 4PZ -0.00333 -0.08968 0.01931 -0.00934 0.01519 73 5PX -0.40850 2.31226 -2.40000 0.52130 -1.04717 74 5PY -1.95116 -0.12088 0.28509 -0.28732 0.49514 75 5PZ 0.20817 2.30750 0.38968 -0.10236 -0.56816 76 6PX -0.14372 1.99530 -1.00573 -0.22619 -1.25891 77 6PY 0.77322 0.29150 -0.72832 -0.94875 1.51426 78 6PZ 0.08663 0.01980 -0.27705 0.18968 0.57693 79 7D 0 0.03887 0.04588 0.07959 -0.03193 0.00423 80 7D+1 -0.02194 0.06666 0.05726 -0.00079 -0.01350 81 7D-1 -0.07636 -0.00338 0.00298 -0.03448 -0.00177 82 7D+2 -0.00836 0.00798 -0.02627 -0.01814 0.00136 83 7D-2 -0.12357 0.00048 0.03122 -0.00997 0.03160 84 8D 0 0.01370 0.01115 0.04060 0.00511 -0.00737 85 8D+1 -0.01517 0.01362 -0.00773 -0.00348 -0.00339 86 8D-1 -0.01586 0.00057 -0.00081 0.02150 0.00656 87 8D+2 -0.01621 0.03057 -0.01219 0.01923 -0.01285 88 8D-2 -0.03398 -0.00209 0.00415 -0.00690 -0.01038 89 5 Cu 1S -0.00101 -0.01708 -0.01228 0.00323 -0.00504 90 2S 0.01949 -0.26318 -0.18164 0.04273 0.07939 91 3S 0.54439 -9.67591 -6.04857 1.31531 4.15374 92 4PX 0.00373 -0.05195 0.00632 0.00550 -0.00009 93 4PY 0.04577 -0.00962 -0.01285 0.00918 0.02017 94 4PZ -0.00356 -0.10101 -0.07498 0.00971 0.03582 95 5PX -0.30776 1.27020 -1.26179 0.31470 -0.08367 96 5PY -1.92033 0.26422 0.34903 -0.29377 -0.55015 97 5PZ 0.36881 2.90938 2.21676 -0.42507 -1.16560 98 6PX -0.14580 -0.74524 -0.17423 -0.24814 1.07343 99 6PY 0.73234 -0.18859 -0.69434 -0.94726 -1.51284 100 6PZ 0.04839 1.76929 1.17872 0.17118 -0.84395 101 7D 0 -0.04136 -0.03678 -0.00270 -0.00722 0.00644 102 7D+1 0.00828 -0.07758 0.09500 -0.01633 0.00647 103 7D-1 0.14174 -0.00421 -0.02598 0.02048 0.02864 104 7D+2 0.02423 -0.01325 0.01996 -0.03571 -0.00955 105 7D-2 0.02128 -0.00820 0.01562 0.02437 -0.01460 106 8D 0 -0.02771 -0.02624 -0.02550 0.01052 0.01011 107 8D+1 0.00355 -0.00687 0.02506 -0.00505 0.00210 108 8D-1 0.03538 -0.00456 -0.00357 -0.00104 -0.00552 109 8D+2 0.00454 -0.02206 0.02356 0.01760 0.01130 110 8D-2 0.00097 -0.00065 0.00512 -0.02156 0.01102 111 6 Cu 1S 0.02985 0.00062 -0.01701 -0.00800 -0.00007 112 2S 0.30575 -0.00010 0.03945 -0.04258 -0.00040 113 3S 7.57746 -0.21411 7.58928 -0.94018 -0.00429 114 4PX 0.04962 0.00261 0.03157 -0.00770 -0.00284 115 4PY 0.09892 -0.00064 0.04454 -0.01250 -0.00019 116 4PZ -0.03544 0.00655 -0.02160 0.00539 -0.00431 117 5PX -1.21773 0.25308 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137 4PY 0.01130 -0.00106 0.00581 -0.01357 0.00019 138 4PZ -0.02328 -0.02133 -0.00836 -0.00432 0.00399 139 5PX -0.71033 0.71596 -0.95854 0.47520 -0.19870 140 5PY -0.68304 0.03041 0.28495 -0.12308 -0.01226 141 5PZ 0.48094 1.01907 0.66430 -0.30534 -0.29989 142 6PX -0.51844 -0.26264 0.16857 0.44507 0.28818 143 6PY 0.22528 0.00076 -0.40553 -1.58205 0.01460 144 6PZ 0.32658 -0.39302 -0.11137 -0.23962 0.44283 145 7D 0 -0.03302 -0.04328 -0.00873 0.00843 0.00045 146 7D+1 -0.05088 0.01816 0.02168 -0.01500 0.00145 147 7D-1 0.00681 0.06784 -0.03349 0.00531 -0.03124 148 7D+2 -0.01143 0.02150 -0.03366 0.02831 0.00191 149 7D-2 -0.01539 0.04343 0.05455 -0.00636 -0.02041 150 8D 0 0.00382 -0.02201 -0.00189 -0.01473 0.01163 151 8D+1 0.00214 0.00959 0.03130 -0.02170 -0.00617 152 8D-1 0.01803 0.01154 0.00229 0.01178 0.00307 153 8D+2 0.00698 0.01291 -0.02916 -0.00481 -0.00696 154 8D-2 -0.02696 0.00852 -0.00315 -0.02047 0.00154 155 8 Cu 1S 0.01883 0.00001 0.00554 0.01848 0.00001 156 2S 0.07126 0.00108 0.01935 0.05338 -0.00023 157 3S -1.90217 0.06982 -1.15827 0.87587 -0.01316 158 4PX 0.02124 -0.01649 0.00508 -0.01075 -0.00099 159 4PY 0.00480 -0.00063 0.00571 0.00111 -0.00015 160 4PZ -0.01358 -0.02428 -0.00473 0.00701 -0.00164 161 5PX -0.71460 0.64542 -0.62687 0.31935 -0.02617 162 5PY -0.33116 0.02532 -0.12282 -0.07412 0.00244 163 5PZ 0.46036 0.92902 0.45949 -0.20725 -0.03723 164 6PX 0.22129 -0.13950 -0.36966 -0.47631 0.42805 165 6PY 0.49456 -0.01540 0.01235 -0.34761 0.02327 166 6PZ -0.14558 -0.23106 0.23007 0.32123 0.65522 167 7D 0 0.02097 -0.01861 -0.02959 0.02093 0.00454 168 7D+1 0.07504 0.01426 -0.01705 0.00374 -0.00156 169 7D-1 -0.02196 -0.06666 0.01436 0.00408 -0.01705 170 7D+2 -0.03493 0.01681 -0.03127 0.03276 -0.00126 171 7D-2 0.03830 -0.04102 -0.03262 -0.00214 -0.01100 172 8D 0 -0.00257 -0.01251 0.00607 -0.01447 -0.00234 173 8D+1 0.01716 0.00616 0.02726 -0.00741 0.00066 174 8D-1 0.00557 -0.01484 -0.01355 -0.00106 0.01100 175 8D+2 -0.01950 0.00855 -0.01434 -0.01826 0.00054 176 8D-2 -0.00877 -0.01015 0.02041 -0.00096 0.00714 177 9 C 1S 0.03308 0.00147 -0.04476 0.01621 -0.00010 178 2S 0.00878 -0.00101 0.03365 -0.01604 0.00014 179 3S -1.18291 -0.04974 1.49731 -0.43081 0.00377 180 4PX -0.06603 -0.13918 0.17942 0.65597 -0.43517 181 4PY 0.04428 -0.01005 0.07872 0.31076 -0.02478 182 4PZ 0.03861 -0.20120 -0.12817 -0.43689 -0.67126 183 5PX -0.08019 0.10443 -0.04127 -1.49633 0.99780 184 5PY 0.52750 -0.00865 0.45768 -0.70719 0.05351 185 5PZ 0.02881 0.16251 0.02356 0.99461 1.53602 186 10 O 1S -0.03815 -0.00054 0.01589 -0.00518 0.00018 187 2S 0.07087 0.00138 -0.04327 0.01359 -0.00035 188 3S 0.59015 0.00616 -0.16605 0.08341 -0.00276 189 4PX -0.01750 0.00523 -0.01232 0.05679 -0.09302 190 4PY 0.09864 0.00323 -0.08735 0.09148 -0.00513 191 4PZ 0.00893 0.00716 0.01090 -0.03982 -0.14350 192 5PX -0.08975 0.00323 0.01814 0.12619 -0.05626 193 5PY 0.20804 0.00722 -0.20724 0.08716 -0.00457 194 5PZ 0.05156 0.00519 -0.00500 -0.08497 -0.08747 141 142 143 144 145 V V V V V EIGENVALUES -- 0.53498 0.59492 0.64104 0.65315 0.66574 1 1 Cu 1S -0.06856 0.00989 -0.02828 0.00009 0.01117 2 2S -0.23442 0.05080 -0.01180 0.00019 -0.00407 3 3S 2.41702 -1.32655 1.83141 -0.03547 2.37711 4 4PX 0.01258 -0.01319 0.00465 -0.00351 -0.00522 5 4PY -0.03342 0.03147 -0.00023 0.00002 0.00337 6 4PZ -0.00707 0.00753 -0.00317 -0.00546 0.00310 7 5PX 0.15244 0.40979 -0.30444 -0.02987 0.25879 8 5PY -0.31208 -0.22141 0.77368 -0.00732 -0.20037 9 5PZ -0.08978 -0.25847 0.17169 -0.03756 -0.16107 10 6PX 0.98685 -0.64478 -0.34146 0.03504 -1.03642 11 6PY -0.16068 -0.03671 -0.07785 -0.00694 0.99459 12 6PZ -0.63727 0.42106 0.22392 0.02906 0.63119 13 7D 0 0.09175 0.06802 -0.03232 0.17733 0.03386 14 7D+1 0.01142 -0.00393 -0.07718 -0.09267 -0.04289 15 7D-1 -0.03843 0.07636 0.05547 0.07346 -0.04854 16 7D+2 0.14412 0.12998 0.01279 -0.10771 0.08692 17 7D-2 0.07425 -0.10478 -0.08757 0.04065 0.08040 18 8D 0 -0.14395 -0.10550 0.05049 -0.28838 -0.05520 19 8D+1 -0.02435 0.01027 0.11048 0.14986 0.05522 20 8D-1 0.06499 -0.10798 -0.07675 -0.09934 0.07001 21 8D+2 -0.21981 -0.20378 -0.00964 0.17356 -0.12966 22 8D-2 -0.12371 0.14650 0.12181 -0.05288 -0.11651 23 2 Cu 1S 0.00355 -0.02615 0.06176 0.10743 0.04051 24 2S 0.02141 -0.09673 0.12749 0.18407 0.07262 25 3S -0.31356 -0.33735 -1.40383 -3.70156 -1.23568 26 4PX 0.00335 -0.01232 0.00096 0.00107 -0.00523 27 4PY 0.00757 -0.00423 0.00591 -0.00396 -0.00416 28 4PZ 0.00164 -0.00447 0.00506 -0.00569 0.00153 29 5PX -0.07010 0.21209 0.31463 0.72450 0.25621 30 5PY 0.07963 0.04563 -0.19301 -0.04892 0.09528 31 5PZ 0.00877 -0.01868 -0.01088 0.07674 -0.07513 32 6PX -0.03293 -0.35838 0.49586 0.86185 0.25662 33 6PY 0.77884 -0.49163 -0.25102 0.00781 -0.68863 34 6PZ 0.12650 -0.14695 0.16617 -0.18736 0.06048 35 7D 0 -0.02249 0.08221 -0.10754 0.02706 0.02009 36 7D+1 -0.00651 -0.09216 0.09251 -0.01553 0.04128 37 7D-1 0.00656 -0.01107 0.01167 -0.01089 0.02605 38 7D+2 -0.05285 -0.17170 0.02557 0.10077 -0.01020 39 7D-2 0.02296 -0.01248 -0.06558 0.01661 0.04444 40 8D 0 0.02512 -0.10666 0.17470 -0.02170 -0.01877 41 8D+1 0.00863 0.13535 -0.13016 0.03607 -0.04563 42 8D-1 -0.01330 0.01058 -0.02129 0.01551 -0.03805 43 8D+2 0.07757 0.22923 -0.05598 -0.18734 0.00862 44 8D-2 -0.03001 0.00931 0.09030 -0.00844 -0.05080 45 3 Cu 1S 0.00391 -0.02630 0.05968 -0.11041 0.03836 46 2S 0.02215 -0.09697 0.12354 -0.18987 0.06918 47 3S -0.32211 -0.33220 -1.33253 3.77296 -1.16065 48 4PX -0.00038 -0.00077 -0.00452 -0.00557 -0.00346 49 4PY 0.00741 -0.00367 0.00574 0.00349 -0.00404 50 4PZ -0.00402 0.01317 -0.00308 -0.00165 0.00426 51 5PX -0.03815 0.10146 0.13973 -0.23420 0.16568 52 5PY 0.08097 0.04050 -0.20080 0.07875 0.09261 53 5PZ 0.05440 -0.18664 -0.26276 0.70527 -0.19303 54 6PX -0.15327 0.00572 0.04556 -0.52887 0.05880 55 6PY 0.77113 -0.47135 -0.27418 0.02581 -0.69425 56 6PZ -0.05889 0.41058 -0.49450 0.72751 -0.21261 57 7D 0 -0.03469 -0.20443 0.09886 -0.05861 0.01699 58 7D+1 0.00158 0.05419 -0.01544 0.03130 0.04666 59 7D-1 -0.02853 0.00130 0.05841 0.00305 -0.04930 60 7D+2 -0.04358 -0.00681 -0.09954 -0.08143 -0.00602 61 7D-2 0.00079 0.00684 -0.04441 -0.01705 -0.00381 62 8D 0 0.05244 0.27931 -0.15916 0.10989 -0.02104 63 8D+1 -0.00805 -0.06234 0.04327 -0.08212 -0.04970 64 8D-1 0.03966 0.00748 -0.07874 0.01150 0.06006 65 8D+2 0.05840 0.00630 0.14506 0.13396 0.00773 66 8D-2 0.00312 -0.00803 0.06734 0.01710 0.01197 67 4 Cu 1S 0.02055 0.01176 0.05660 0.15437 -0.01251 68 2S 0.02636 0.02276 0.10625 0.23918 -0.02184 69 3S -0.44980 -0.73389 -1.37121 -4.91638 0.19321 70 4PX 0.00086 0.00477 -0.00108 0.01045 -0.00154 71 4PY -0.00037 -0.00082 -0.00454 -0.00434 0.00003 72 4PZ 0.00070 0.00376 0.00751 0.00424 -0.00018 73 5PX -0.00056 0.23145 -0.39921 -0.88665 0.05899 74 5PY 0.14659 -0.08618 0.06677 0.14390 0.05917 75 5PZ -0.02197 -0.33708 -0.13149 -0.41575 -0.01830 76 6PX -0.20162 0.58959 -0.46917 -1.15105 0.03293 77 6PY -0.30945 0.44777 0.30198 -0.18898 0.57338 78 6PZ 0.24073 -0.71647 0.13291 0.19633 -0.07235 79 7D 0 -0.01387 0.04359 -0.20287 0.07822 -0.02743 80 7D+1 -0.01515 -0.08411 0.05110 -0.03771 0.07778 81 7D-1 0.00563 -0.04815 -0.11414 0.00733 0.05185 82 7D+2 -0.04747 -0.18827 0.01160 0.15936 -0.01866 83 7D-2 0.02782 -0.01721 0.02393 0.02394 0.03707 84 8D 0 0.01735 -0.07448 0.30816 -0.11723 0.04401 85 8D+1 0.02593 0.11445 -0.08769 0.05695 -0.11204 86 8D-1 0.00247 0.05911 0.16851 -0.00954 -0.06242 87 8D+2 0.06199 0.26507 -0.02405 -0.25367 0.02664 88 8D-2 -0.01725 0.00341 -0.04833 -0.02663 -0.04053 89 5 Cu 1S 0.02037 0.01153 0.05342 -0.15496 -0.01543 90 2S 0.02577 0.02255 0.10110 -0.24014 -0.02652 91 3S -0.45690 -0.71668 -1.27404 4.93469 0.28560 92 4PX -0.00034 -0.00147 -0.00715 -0.00027 -0.00044 93 4PY -0.00052 -0.00111 -0.00472 0.00510 0.00004 94 4PZ -0.00117 -0.00570 -0.00170 0.01123 0.00160 95 5PX 0.01608 0.40243 -0.04582 -0.01948 0.03897 96 5PY 0.14791 -0.07621 0.07892 -0.19723 0.05647 97 5PZ 0.00503 -0.07400 0.39513 -0.97931 -0.06625 98 6PX -0.29020 0.86976 -0.30290 0.63444 0.08216 99 6PY -0.31830 0.46212 0.30777 0.14608 0.56164 100 6PZ 0.10173 -0.26668 0.33722 -0.98590 -0.04766 101 7D 0 -0.03805 -0.20279 0.08861 -0.07660 0.04639 102 7D+1 -0.00099 0.03872 -0.10564 0.03539 0.04505 103 7D-1 -0.03269 0.01798 0.02148 0.01363 -0.05329 104 7D+2 -0.03071 -0.04986 -0.16975 -0.16069 -0.05763 105 7D-2 0.00422 0.03559 0.09865 -0.01395 -0.03361 106 8D 0 0.05552 0.28446 -0.14668 0.12509 -0.06646 107 8D+1 0.00556 -0.06617 0.15569 -0.05888 -0.06144 108 8D-1 0.02178 -0.00362 -0.02049 -0.01028 0.06035 109 8D+2 0.03827 0.06142 0.25739 0.24918 0.08777 110 8D-2 -0.00666 -0.05173 -0.15061 0.01941 0.04280 111 6 Cu 1S -0.01629 0.01098 -0.15699 0.00185 -0.00456 112 2S -0.05472 0.00715 -0.26359 0.00277 -0.00202 113 3S -0.51859 -1.11487 5.37182 -0.07789 0.69207 114 4PX -0.00404 0.00007 0.00718 -0.00596 -0.00030 115 4PY -0.01578 -0.00641 0.00812 -0.00046 0.00049 116 4PZ 0.00314 0.00017 -0.00502 -0.00894 0.00005 117 5PX 0.04344 0.25414 -0.51825 0.04798 -0.05227 118 5PY 0.24644 0.00539 -0.77687 0.01318 -0.06356 119 5PZ -0.03642 -0.16536 0.36164 0.05874 0.03759 120 6PX -0.32233 0.70948 -0.07764 -0.16604 0.79635 121 6PY -0.46838 -0.36666 -0.89484 0.00126 -0.25892 122 6PZ 0.22516 -0.44493 0.07358 -0.25428 -0.51100 123 7D 0 0.04045 0.12731 -0.00550 0.16515 -0.01483 124 7D+1 -0.00055 0.04120 0.03439 -0.08730 -0.08153 125 7D-1 0.00626 0.05053 0.00625 0.03983 -0.05461 126 7D+2 0.07086 0.18920 -0.04471 -0.09650 0.03591 127 7D-2 -0.00272 -0.05545 -0.01001 0.01703 0.08190 128 8D 0 -0.05191 -0.17430 -0.00992 -0.25655 0.01805 129 8D+1 -0.00298 -0.04592 -0.08602 0.13581 0.10724 130 8D-1 -0.01149 -0.06335 -0.00934 -0.05236 0.07373 131 8D+2 -0.08812 -0.26756 0.06664 0.14941 -0.04825 132 8D-2 0.00878 0.06699 0.01241 -0.02058 -0.11096 133 7 Cu 1S -0.01955 -0.11648 -0.03294 0.00019 0.01716 134 2S -0.02999 -0.22097 -0.07616 -0.00001 0.02944 135 3S 0.11396 2.48534 0.20966 -0.01399 -0.73198 136 4PX -0.00433 -0.00139 0.00799 -0.00001 0.00332 137 4PY 0.00703 -0.00463 0.00360 0.00016 -0.00422 138 4PZ 0.00254 0.00101 -0.00534 0.00005 -0.00200 139 5PX 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0.15342 -0.20131 -0.03132 23 2 Cu 1S 0.02338 -0.00145 0.06158 -0.06298 0.03680 24 2S 0.04154 -0.02945 0.10185 -0.10076 0.06532 25 3S -0.66694 -0.85067 -1.51384 1.43324 -0.51711 26 4PX -0.00915 -0.00674 -0.00369 0.00979 -0.00060 27 4PY 0.00184 -0.00994 0.00848 -0.00075 0.00645 28 4PZ -0.00255 0.00068 -0.00236 0.00083 -0.00092 29 5PX 0.13103 0.23916 0.33941 -0.45678 0.09133 30 5PY 0.02046 -0.15225 0.00906 0.05611 -0.18759 31 5PZ 0.13870 0.03416 0.10285 0.09956 0.10426 32 6PX 0.25848 0.05000 0.32708 -0.29932 0.10620 33 6PY -0.31513 0.24870 -0.15222 -0.08287 0.02820 34 6PZ -0.07887 0.13037 -0.05204 0.02076 -0.03526 35 7D 0 -0.14858 -0.01633 0.01732 -0.01842 0.03181 36 7D+1 -0.20007 -0.04631 0.00366 0.03732 -0.03137 37 7D-1 -0.00939 0.01600 0.08886 0.26052 -0.01458 38 7D+2 0.02081 0.01647 0.00770 0.00011 0.04093 39 7D-2 -0.04241 0.09701 -0.16021 -0.03219 0.16709 40 8D 0 0.22137 0.03337 -0.01345 0.01424 -0.04372 41 8D+1 0.26296 0.06170 -0.00629 -0.07250 0.04086 42 8D-1 0.01526 -0.00299 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7D+1 -0.17963 -0.11910 0.00051 -0.03235 0.01927 103 7D-1 0.03664 -0.11870 -0.12395 -0.07465 -0.05506 104 7D+2 0.05350 -0.11109 -0.00116 0.04345 -0.00211 105 7D-2 0.00611 -0.08956 0.15241 0.06584 -0.06329 106 8D 0 0.05190 0.07608 0.02825 0.12651 0.03956 107 8D+1 0.23744 0.16007 -0.01395 0.05685 -0.03563 108 8D-1 -0.05193 0.17971 0.16302 0.09147 0.06536 109 8D+2 -0.05522 0.17769 0.01959 -0.08145 0.01055 110 8D-2 -0.01139 0.12649 -0.20901 -0.15116 0.08472 111 6 Cu 1S -0.00695 -0.01100 0.00002 -0.00035 -0.00111 112 2S -0.00205 0.04252 -0.00124 -0.00512 -0.00164 113 3S 1.79050 2.33690 -0.05097 0.22559 0.03228 114 4PX 0.00951 0.00340 -0.00067 0.01403 -0.00542 115 4PY 0.00203 0.02195 -0.00050 -0.00178 -0.00010 116 4PZ -0.00623 -0.00296 -0.00099 -0.00903 -0.00861 117 5PX -0.15386 -0.22101 0.12220 -0.58329 0.07900 118 5PY -0.27980 -0.79530 0.02187 0.31309 -0.00337 119 5PZ 0.10940 0.17458 0.18233 0.36640 0.14144 120 6PX 0.05010 0.11739 -0.00878 -0.21250 0.12010 121 6PY -0.24126 -0.68405 0.00909 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-0.01189 -0.01568 -0.01237 0.00164 5 4PY 0.01331 0.01208 -0.00087 0.06806 0.00091 6 4PZ 0.01641 0.00788 -0.02379 0.00581 0.00319 7 5PX 1.02473 0.24336 0.46217 -0.24629 -0.19315 8 5PY -0.57077 0.27733 0.02931 0.21878 -0.00346 9 5PZ -0.63467 -0.18018 0.69996 0.15597 -0.30024 10 6PX -0.15768 0.39668 -0.01956 -0.33731 0.03042 11 6PY -0.71292 -0.22329 -0.00397 -0.12600 -0.00665 12 6PZ 0.11905 -0.25100 -0.04925 0.22360 0.06088 13 7D 0 -0.02114 -0.02801 0.13314 -0.01129 -0.03404 14 7D+1 -0.05290 0.01242 -0.06776 -0.02410 0.02652 15 7D-1 -0.00502 0.05928 -0.00565 -0.03733 -0.16027 16 7D+2 0.01611 -0.04752 -0.07727 -0.00275 0.02849 17 7D-2 0.00597 -0.09297 -0.01187 0.05819 -0.10408 18 8D 0 0.04378 0.06190 -0.23388 0.05740 0.07565 19 8D+1 0.07540 -0.02297 0.11970 0.05311 -0.05368 20 8D-1 0.01038 -0.13729 -0.00481 0.02610 0.27450 21 8D+2 0.00053 0.10326 0.13709 0.05562 -0.05703 22 8D-2 -0.01094 0.21722 0.01257 -0.03509 0.17958 23 2 Cu 1S 0.05851 0.10948 0.06277 -0.02952 -0.00484 24 2S 0.09102 0.12446 0.10680 -0.05729 -0.03191 25 3S -0.87097 -2.86053 -0.60040 0.65132 0.23034 26 4PX -0.01225 -0.02295 -0.00189 0.00707 0.01001 27 4PY 0.01097 -0.00438 -0.00014 -0.00859 -0.00189 28 4PZ -0.00065 -0.00457 -0.00163 -0.00406 -0.01052 29 5PX 0.35659 1.03657 0.12743 -0.17546 -0.06927 30 5PY -0.04249 -0.08673 0.23033 -0.19167 -0.08290 31 5PZ -0.13571 -0.30181 0.14974 0.17244 0.20509 32 6PX 0.08799 0.55327 0.06114 -0.09805 -0.04585 33 6PY -0.09725 0.14162 -0.25128 -0.20718 0.11742 34 6PZ -0.17825 -0.01360 -0.03104 -0.03468 -0.16876 35 7D 0 -0.00028 -0.03855 0.10710 -0.18831 0.14325 36 7D+1 -0.08325 -0.09822 -0.08203 0.02884 -0.07230 37 7D-1 0.06055 0.07556 -0.03976 -0.03908 0.02306 38 7D+2 0.01913 -0.14181 0.04905 -0.09836 -0.16137 39 7D-2 0.03109 0.00042 -0.01262 0.04016 -0.01345 40 8D 0 0.01037 0.09508 -0.16239 0.31673 -0.23290 41 8D+1 0.13862 0.19664 0.11734 -0.05938 0.10890 42 8D-1 -0.10515 -0.12868 0.06472 0.07688 -0.03817 43 8D+2 -0.02805 0.19866 -0.07596 0.15680 0.27254 44 8D-2 -0.04171 0.01352 0.00015 -0.05346 0.02508 45 3 Cu 1S 0.05600 0.11092 -0.05818 -0.02910 0.00720 46 2S 0.08733 0.12706 -0.10102 -0.05718 0.03541 47 3S -0.80451 -2.84735 0.48689 0.63004 -0.27142 48 4PX -0.00469 -0.00476 -0.00085 0.00699 -0.01358 49 4PY 0.01100 -0.00358 0.00000 -0.00853 0.00171 50 4PZ 0.01064 0.02288 -0.00152 -0.00433 0.00513 51 5PX 0.26889 0.69079 0.11895 -0.22349 0.22290 52 5PY -0.03750 -0.09491 -0.22140 -0.19678 0.08013 53 5PZ -0.25126 -0.81883 0.15528 0.09259 0.00133 54 6PX 0.19554 0.23462 -0.05117 0.00107 -0.12323 55 6PY -0.09682 0.11713 0.25887 -0.19846 -0.13521 56 6PZ 0.00780 -0.49961 0.01122 0.10982 -0.11072 57 7D 0 -0.03619 -0.15739 0.04134 -0.00532 0.19782 58 7D+1 -0.05868 -0.03216 0.00601 -0.06511 -0.10409 59 7D-1 -0.05014 -0.04650 -0.03147 -0.03244 0.00780 60 7D+2 0.04392 -0.06272 -0.13574 -0.20567 -0.04067 61 7D-2 -0.04614 -0.07358 -0.04123 0.03604 0.01908 62 8D 0 0.06125 0.24883 -0.05550 -0.00315 -0.32400 63 8D+1 0.10234 0.10913 -0.00270 0.10637 0.18008 64 8D-1 0.07901 0.06650 0.03279 0.03601 -0.01077 65 8D+2 -0.06460 0.09355 0.20412 0.34601 0.05690 66 8D-2 0.08528 0.13251 0.07504 -0.06524 -0.03296 67 4 Cu 1S -0.05118 -0.07323 0.00284 0.08493 -0.01538 68 2S -0.02861 -0.04824 0.04497 0.14007 -0.02237 69 3S 3.13682 3.87311 1.02030 -2.25610 0.67243 70 4PX -0.01017 -0.02468 -0.01528 0.00016 0.00476 71 4PY 0.00882 -0.00707 0.00091 0.00394 -0.00251 72 4PZ -0.02059 0.00881 -0.00019 -0.00296 -0.01138 73 5PX 0.72648 0.77304 0.36994 -0.35614 0.19460 74 5PY -0.06633 0.16539 -0.08931 -0.29738 0.03824 75 5PZ 0.13423 -0.17363 0.19822 0.01118 0.08650 76 6PX 0.56140 0.22205 0.04980 -0.20291 0.06160 77 6PY 0.15707 -0.15261 0.00312 -0.11455 0.09177 78 6PZ -0.15128 0.16294 0.10199 -0.26732 0.20706 79 7D 0 0.03681 -0.03855 -0.08798 0.01280 -0.15485 80 7D+1 0.02913 0.17189 0.04616 0.04773 0.08490 81 7D-1 0.10567 -0.02618 -0.06811 0.01587 -0.03223 82 7D+2 0.07087 0.07748 0.04891 0.01399 0.13389 83 7D-2 0.01432 -0.00101 0.14441 0.01332 -0.07584 84 8D 0 -0.09211 0.06627 0.13961 -0.00946 0.24839 85 8D+1 -0.06181 -0.32198 -0.05273 -0.05226 -0.14396 86 8D-1 -0.14562 0.04589 0.10629 -0.02697 0.04931 87 8D+2 -0.10773 -0.13051 -0.08342 -0.02485 -0.20210 88 8D-2 -0.02102 0.00826 -0.21530 -0.04768 0.12027 89 5 Cu 1S -0.05217 -0.07319 -0.00589 0.08484 0.01463 90 2S -0.03045 -0.04621 -0.04731 0.13950 0.02288 91 3S 3.15319 3.92744 -0.85942 -2.26819 -0.61430 92 4PX 0.01450 -0.01780 0.00528 0.00274 -0.01271 93 4PY 0.00967 -0.00662 -0.00171 0.00398 0.00211 94 4PZ 0.01707 0.01995 -0.01314 0.00069 -0.00007 95 5PX 0.17806 0.46774 0.04744 -0.14784 0.00683 96 5PY -0.08224 0.14525 0.11813 -0.28457 -0.03561 97 5PZ -0.71560 -0.66618 0.38621 0.33877 0.20643 98 6PX 0.37398 -0.05510 0.07048 0.15963 0.18071 99 6PY 0.11701 -0.17341 -0.00427 -0.08686 -0.08435 100 6PZ -0.46553 -0.27165 0.07500 0.30201 0.13891 101 7D 0 0.06402 0.18094 -0.08863 0.04062 -0.18053 102 7D+1 0.02336 0.05669 0.04901 0.03481 0.09686 103 7D-1 -0.05036 0.02222 0.10247 -0.01265 -0.09148 104 7D+2 0.06355 -0.05262 0.05267 0.00102 0.06822 105 7D-2 -0.08903 0.02770 -0.11506 -0.00748 0.01038 106 8D 0 -0.09842 -0.32369 0.12933 -0.05649 0.28479 107 8D+1 -0.07016 -0.11636 -0.09465 -0.03197 -0.14563 108 8D-1 0.06681 -0.04673 -0.15231 0.04647 0.14473 109 8D+2 -0.11427 0.10168 -0.07197 -0.00492 -0.11945 110 8D-2 0.11869 -0.04522 0.17551 0.00373 -0.01823 111 6 Cu 1S 0.05584 0.00620 0.00050 -0.12520 -0.00073 112 2S 0.08296 0.01644 0.00066 -0.18810 -0.00093 113 3S -1.72187 1.23006 0.00850 2.67119 0.03250 114 4PX -0.00201 -0.00709 0.00466 -0.00436 -0.00787 115 4PY -0.01030 0.00001 0.00013 0.01476 -0.00018 116 4PZ 0.00136 0.00451 0.00755 0.00249 -0.01191 117 5PX 0.35612 0.37416 -0.07162 -0.24982 0.11624 118 5PY 0.42875 -0.01382 -0.00147 -0.61934 -0.00170 119 5PZ -0.23984 -0.23988 -0.13309 0.17959 0.17092 120 6PX 0.25133 -0.07818 0.23685 -0.14536 -0.06405 121 6PY 0.17489 0.00873 0.01431 -0.36439 -0.00198 122 6PZ -0.16559 0.04031 0.36864 0.10832 -0.09564 123 7D 0 -0.00164 0.07903 -0.11511 0.02934 0.00817 124 7D+1 0.00871 0.06402 0.05491 -0.04216 -0.00641 125 7D-1 -0.08147 -0.08149 0.13083 0.06324 0.05819 126 7D+2 -0.03193 0.06309 0.05938 0.09686 -0.00800 127 7D-2 0.12813 0.13082 0.09255 -0.09103 0.03828 128 8D 0 0.01092 -0.13750 0.17631 -0.05827 -0.01076 129 8D+1 -0.00082 -0.12391 -0.08546 0.04298 0.00850 130 8D-1 0.13918 0.15678 -0.18354 -0.10366 -0.08765 131 8D+2 0.05424 -0.09781 -0.09234 -0.15294 0.01116 132 8D-2 -0.21674 -0.25293 -0.13229 0.14780 -0.05848 133 7 Cu 1S 0.00897 0.15649 0.00337 -0.05660 0.00141 134 2S 0.01550 0.32438 0.00707 -0.13008 0.00274 135 3S 0.10770 -1.80220 -0.03950 1.13993 -0.00915 136 4PX 0.00106 0.00226 0.00193 -0.00019 0.00263 137 4PY -0.02247 -0.00012 0.00012 -0.00063 0.00017 138 4PZ 0.00009 -0.00157 0.00294 0.00015 0.00408 139 5PX 0.23543 -0.18899 -0.03308 0.06484 0.05155 140 5PY -0.19429 -0.13820 -0.00416 -0.02452 -0.00152 141 5PZ -0.14718 0.12686 -0.04241 -0.04137 0.08226 142 6PX -0.32380 -0.35885 0.04100 0.31534 -0.04847 143 6PY 0.31485 -0.30793 -0.00486 0.30934 -0.00010 144 6PZ 0.19880 0.24160 0.08116 -0.21326 -0.06955 145 7D 0 -0.05841 -0.01222 -0.02517 -0.07572 -0.00069 146 7D+1 -0.06537 -0.09637 0.01421 -0.02807 -0.00568 147 7D-1 0.06272 -0.08852 -0.07878 0.09533 0.11919 148 7D+2 -0.04303 0.05394 0.02040 -0.09586 -0.00839 149 7D-2 -0.10332 0.13489 -0.04559 -0.15909 0.07884 150 8D 0 0.09816 0.02290 0.05209 0.12627 -0.02135 151 8D+1 0.08127 0.17378 -0.02842 0.03904 0.02043 152 8D-1 -0.07047 0.16752 0.13118 -0.15875 -0.18259 153 8D+2 0.10078 -0.09491 -0.03983 0.16671 0.02582 154 8D-2 0.12050 -0.25525 0.07463 0.26483 -0.12087 155 8 Cu 1S 0.05122 0.13583 0.00270 -0.04012 0.00165 156 2S 0.09936 0.23741 0.00490 -0.05971 0.00348 157 3S -1.01454 -2.41933 -0.04238 0.79775 -0.01455 158 4PX 0.00575 0.00975 0.00023 0.00136 0.00446 159 4PY -0.00145 -0.00364 0.00002 0.00714 0.00032 160 4PZ -0.00363 -0.00617 0.00001 -0.00120 0.00685 161 5PX -0.08650 -0.35653 0.05315 0.06089 0.00755 162 5PY 0.23191 0.37625 0.00987 -0.26555 0.00099 163 5PZ 0.04572 0.21498 0.09328 -0.03001 0.01412 164 6PX -0.10076 -0.38183 -0.06165 -0.01896 0.02127 165 6PY 0.34185 0.46010 0.00543 -0.17073 0.00343 166 6PZ 0.06150 0.23743 -0.08048 0.01473 0.04638 167 7D 0 -0.07752 -0.01919 0.12704 -0.08070 -0.01773 168 7D+1 0.02341 -0.01438 -0.05764 -0.20495 0.01448 169 7D-1 0.03160 0.04704 -0.14598 -0.02680 -0.11372 170 7D+2 -0.13747 -0.00733 -0.06358 0.03988 0.01795 171 7D-2 -0.06203 -0.06599 -0.10175 0.02949 -0.07453 172 8D 0 0.13213 0.03978 -0.22164 0.13581 0.02375 173 8D+1 -0.02122 0.03773 0.10267 0.33383 -0.02007 174 8D-1 -0.05109 -0.09977 0.21883 0.05259 0.17418 175 8D+2 0.21966 0.01026 0.11357 -0.05640 -0.02540 176 8D-2 0.10081 0.14493 0.15520 -0.06067 0.11509 177 9 C 1S -0.00402 0.00305 0.00004 0.04998 0.00053 178 2S -0.08859 -0.23595 -0.00177 -0.96684 -0.01829 179 3S -0.26887 0.24756 0.00142 1.71575 0.02969 180 4PX 0.11201 -0.07973 0.03786 0.01546 -0.01300 181 4PY -0.09805 0.05095 0.00378 -0.11514 0.00166 182 4PZ -0.06805 0.04843 0.06202 -0.00594 -0.01701 183 5PX -0.70209 0.19846 -0.42335 -0.08072 0.32005 184 5PY -0.28345 0.34946 -0.01696 0.45800 0.02206 185 5PZ 0.45174 -0.12901 -0.66099 0.03267 0.49576 186 10 O 1S -0.00194 -0.00780 -0.00019 -0.00981 -0.00011 187 2S -0.00798 0.00575 0.00058 0.06388 -0.00071 188 3S 0.04939 0.11052 0.00241 -0.16737 -0.00006 189 4PX -0.42756 0.20426 -0.22339 -0.04216 0.16341 190 4PY -0.39831 0.07283 -0.01049 0.15311 0.01078 191 4PZ 0.28041 -0.12979 -0.35242 0.01979 0.25360 192 5PX 0.81082 -0.41942 0.44371 0.05174 -0.34570 193 5PY 0.65631 -0.00614 0.02371 -0.22603 -0.01685 194 5PZ -0.52928 0.26122 0.70067 -0.02125 -0.53241 156 157 158 159 160 V V V V V EIGENVALUES -- 0.82770 0.83259 0.83532 0.86018 0.88713 1 1 Cu 1S 0.00002 0.00163 -0.11241 -0.00574 -0.00729 2 2S 0.00024 0.00191 -0.15461 0.02870 0.07277 3 3S 0.00599 -0.06975 4.50578 0.32680 2.54720 4 4PX 0.01701 -0.00796 0.01006 -0.00263 0.00788 5 4PY 0.00081 -0.00002 -0.03194 0.00617 -0.00879 6 4PZ 0.02620 -0.01192 -0.00572 0.00153 -0.00452 7 5PX -0.47683 0.38242 0.32291 -0.71371 -0.22841 8 5PY -0.02191 0.02321 -0.50123 0.19910 0.82283 9 5PZ -0.73410 0.57846 -0.18466 0.45708 0.11530 10 6PX -0.00093 0.09383 0.82352 0.24031 0.06084 11 6PY -0.00121 -0.00150 0.52061 0.03377 0.14533 12 6PZ -0.00251 0.17307 -0.55109 -0.15427 -0.04559 13 7D 0 0.05074 -0.02988 -0.01848 0.03659 0.01643 14 7D+1 -0.02731 0.01099 -0.10049 -0.08603 0.05742 15 7D-1 0.02738 0.13938 -0.04254 0.06973 -0.02245 16 7D+2 -0.03139 0.00694 0.05427 0.14807 -0.01999 17 7D-2 0.01591 0.09176 0.06635 -0.09806 0.03935 18 8D 0 -0.09459 0.04611 -0.04953 -0.06894 -0.03984 19 8D+1 0.05196 -0.01568 0.14309 0.11782 -0.12054 20 8D-1 -0.07105 -0.22395 0.11871 -0.12187 0.03581 21 8D+2 0.05975 -0.00801 -0.20218 -0.23877 0.03332 22 8D-2 -0.04281 -0.14537 -0.19722 0.17074 -0.06518 23 2 Cu 1S -0.00573 0.01621 0.01199 -0.03847 0.03960 24 2S 0.01778 0.00489 -0.01493 -0.08185 0.06998 25 3S 0.05509 -0.01804 -1.27447 0.42163 -1.14766 26 4PX 0.00532 -0.00225 -0.01068 0.00280 -0.00539 27 4PY -0.00845 -0.00864 -0.01333 0.00962 -0.00038 28 4PZ 0.00413 -0.00458 0.00307 0.00074 -0.01768 29 5PX -0.13278 0.08449 0.22953 -0.07358 0.32110 30 5PY -0.03892 0.08826 0.38703 -0.24609 -0.01014 31 5PZ -0.10316 0.14869 -0.04442 0.06163 0.17439 32 6PX 0.11111 -0.11438 0.15327 -0.01975 0.31387 33 6PY -0.02789 -0.12801 0.43282 0.35282 0.29408 34 6PZ -0.08295 0.00438 0.20457 -0.01021 -0.19983 35 7D 0 0.04505 -0.00266 -0.12807 -0.03554 -0.11799 36 7D+1 -0.10321 0.06433 -0.09035 -0.00138 0.15063 37 7D-1 0.06138 0.03339 -0.05423 -0.02429 -0.06987 38 7D+2 0.17509 -0.17110 -0.02347 -0.04618 -0.00863 39 7D-2 0.02330 0.10341 0.03644 -0.10831 0.01974 40 8D 0 -0.07924 0.00845 0.23043 0.06406 0.23954 41 8D+1 0.16081 -0.10310 0.15771 -0.00446 -0.26893 42 8D-1 -0.09966 -0.05183 0.09393 0.05066 0.13323 43 8D+2 -0.30238 0.30102 0.05486 0.08141 -0.00026 44 8D-2 -0.02766 -0.16164 -0.06442 0.18906 -0.03586 45 3 Cu 1S 0.00583 -0.01547 0.01251 -0.03826 0.03944 46 2S -0.01767 -0.00237 -0.01307 -0.08174 0.06884 47 3S -0.05328 0.03314 -1.29873 0.40643 -1.14702 48 4PX 0.00131 -0.00324 -0.00709 0.00009 0.01402 49 4PY 0.00872 0.00865 -0.01280 0.00963 0.00089 50 4PZ 0.00613 -0.00438 0.00921 -0.00319 0.01215 51 5PX -0.03915 0.10246 0.13009 -0.07645 -0.03033 52 5PY 0.03346 -0.08821 0.37920 -0.24666 -0.02654 53 5PZ -0.16443 0.14258 -0.21097 0.04947 -0.36626 54 6PX -0.12159 0.05279 -0.14022 -0.01024 0.30160 55 6PY 0.02887 0.10813 0.41905 0.35479 0.28865 56 6PZ 0.06656 -0.10463 -0.25286 0.00192 -0.21602 57 7D 0 -0.05274 0.07555 -0.03608 -0.03276 0.11636 58 7D+1 0.10227 -0.10310 -0.14137 -0.00970 0.02641 59 7D-1 0.03602 0.11586 -0.01821 0.10509 0.01890 60 7D+2 -0.17589 0.12276 -0.07187 -0.05456 -0.15038 61 7D-2 0.04097 -0.01111 0.05363 -0.02462 0.07129 62 8D 0 0.10085 -0.14023 0.07096 0.05294 -0.22622 63 8D+1 -0.16435 0.17206 0.24582 0.01393 -0.02241 64 8D-1 -0.04718 -0.18355 0.03466 -0.18692 -0.03588 65 8D+2 0.29747 -0.21604 0.13812 0.10012 0.28098 66 8D-2 -0.06973 0.01751 -0.09255 0.03552 -0.13411 67 4 Cu 1S 0.07331 -0.06281 -0.00366 0.01842 0.00515 68 2S 0.08259 -0.05753 -0.02371 0.01239 0.01260 69 3S -2.44070 2.51929 0.29322 -1.06391 0.05746 70 4PX 0.00748 -0.00512 -0.00172 0.00626 -0.00790 71 4PY 0.00037 0.00591 -0.00888 0.01138 -0.01011 72 4PZ 0.01161 -0.01686 -0.00972 0.00029 0.00564 73 5PX -0.50412 0.61852 0.19996 -0.23702 -0.21147 74 5PY 0.35729 0.19858 0.12493 -0.18589 0.30066 75 5PZ -0.42805 0.37651 -0.01819 -0.05007 0.12738 76 6PX -0.39520 0.22104 -0.33062 -0.17460 0.09462 77 6PY -0.44430 -0.71116 0.07391 -0.59045 -0.31573 78 6PZ -0.21814 0.41588 0.45184 0.04961 -0.32865 79 7D 0 -0.07898 -0.02068 -0.00394 -0.04810 0.02337 80 7D+1 0.10540 -0.05099 -0.00549 0.00037 0.06746 81 7D-1 0.13838 0.17872 0.03003 0.11731 0.05071 82 7D+2 -0.11563 0.12186 0.02920 -0.01858 -0.12641 83 7D-2 0.04578 0.05540 -0.01829 -0.05169 -0.03117 84 8D 0 0.12795 0.01840 0.00744 0.08550 -0.02071 85 8D+1 -0.16262 0.08345 -0.00074 0.00568 -0.11804 86 8D-1 -0.19379 -0.25963 -0.04677 -0.20157 -0.08961 87 8D+2 0.18226 -0.18830 -0.03171 0.03702 0.20588 88 8D-2 -0.06401 -0.07780 0.03282 0.09616 0.08045 89 5 Cu 1S -0.07397 0.06259 -0.00122 0.01893 0.00418 90 2S -0.08323 0.05809 -0.02089 0.01264 0.01137 91 3S 2.46622 -2.50403 0.18907 -1.08801 0.09774 92 4PX 0.00757 -0.01345 0.00776 0.00175 -0.00771 93 4PY 0.00049 -0.00648 -0.00856 0.01104 -0.01034 94 4PZ 0.01166 -0.01127 0.00547 -0.00645 0.00552 95 5PX -0.17537 0.09721 0.09515 -0.04531 -0.21365 96 5PY -0.38347 -0.16270 0.11336 -0.17837 0.30323 97 5PZ -0.62210 0.72749 -0.15176 0.25295 0.11638 98 6PX -0.05361 0.28790 -0.52995 -0.09632 0.34456 99 6PY 0.42296 0.73955 0.07787 -0.56923 -0.31007 100 6PZ -0.47339 0.33031 0.12837 0.17159 0.05369 101 7D 0 -0.01175 -0.07146 0.01309 -0.00190 -0.05312 102 7D+1 -0.07110 0.08388 -0.01183 -0.01702 0.10954 103 7D-1 0.10330 0.11577 0.00843 -0.00147 0.00132 104 7D+2 0.15240 -0.08972 0.01617 -0.03741 -0.07843 105 7D-2 0.11435 0.14287 -0.03033 -0.12947 -0.05847 106 8D 0 0.01573 0.10251 -0.01654 0.01049 0.07915 107 8D+1 0.10597 -0.12478 0.00842 0.03370 -0.17301 108 8D-1 -0.14659 -0.16483 -0.01562 -0.00306 -0.02626 109 8D+2 -0.24363 0.14829 -0.01309 0.06693 0.14319 110 8D-2 -0.16217 -0.20897 0.04970 0.22619 0.11474 111 6 Cu 1S 0.00067 -0.00018 0.00244 0.00441 -0.01800 112 2S 0.00082 -0.00020 0.00172 0.03508 -0.05646 113 3S -0.01621 0.02008 -0.60272 0.30007 0.95706 114 4PX -0.00250 -0.01061 -0.00290 0.01320 0.00296 115 4PY -0.00020 -0.00038 -0.00790 -0.00437 0.00315 116 4PZ -0.00366 -0.01639 0.00166 -0.00854 -0.00193 117 5PX -0.16811 0.25879 0.08813 0.20371 0.43125 118 5PY -0.00232 0.01065 0.21409 -0.42574 -0.38389 119 5PZ -0.25981 0.40466 -0.05424 -0.11586 -0.27249 120 6PX -0.08701 -0.04429 0.13040 -0.42990 -0.71724 121 6PY -0.00152 0.00244 -0.44338 0.08819 0.25830 122 6PZ -0.13497 -0.06643 -0.07317 0.27548 0.45524 123 7D 0 0.02155 -0.08702 0.04744 -0.07543 0.07319 124 7D+1 -0.01669 0.03974 -0.02278 0.03107 0.21714 125 7D-1 0.11322 0.11044 0.03023 0.01616 0.02668 126 7D+2 -0.01941 0.04166 0.10935 -0.15437 -0.06931 127 7D-2 0.07363 0.07673 -0.03306 -0.03650 -0.02983 128 8D 0 -0.04775 0.16541 -0.09035 0.13812 -0.14177 129 8D+1 0.03197 -0.07626 0.03532 0.00797 -0.35959 130 8D-1 -0.15223 -0.19939 -0.04626 -0.03025 -0.03782 131 8D+2 0.03696 -0.07963 -0.20006 0.22441 0.08051 132 8D-2 -0.09860 -0.13864 0.04637 0.06727 0.03654 133 7 Cu 1S 0.00015 -0.00005 -0.02134 0.08121 0.04429 134 2S 0.00029 0.00070 -0.06116 0.15060 0.06074 135 3S -0.00355 0.02703 -0.88363 -1.27832 -1.16888 136 4PX 0.00380 0.00945 0.01070 0.00817 0.00322 137 4PY 0.00015 0.00054 -0.00685 -0.01240 0.01279 138 4PZ 0.00588 0.01519 -0.00638 -0.00472 -0.00255 139 5PX -0.12032 0.00129 -0.19696 -0.35011 -0.30637 140 5PY -0.00603 -0.00091 0.14705 0.00030 -0.16751 141 5PZ -0.18510 -0.01477 0.12386 0.22786 0.20445 142 6PX 0.11128 0.17014 -0.14642 -0.04824 -0.23116 143 6PY 0.00591 0.01525 -0.35293 -0.12723 -0.04024 144 6PZ 0.17364 0.25686 0.11180 0.03847 0.15082 145 7D 0 0.00727 -0.15767 -0.05601 0.09152 -0.10013 146 7D+1 -0.01504 0.08003 -0.12694 -0.09322 -0.07463 147 7D-1 0.22328 0.08215 0.03504 0.07655 -0.03034 148 7D+2 -0.01932 0.08436 0.02654 0.25122 -0.10757 149 7D-2 0.14421 0.06262 -0.05606 -0.09792 0.02650 150 8D 0 -0.02562 0.25486 0.10327 -0.16260 0.19147 151 8D+1 0.03290 -0.13089 0.21907 0.15826 0.16166 152 8D-1 -0.38753 -0.11021 -0.06116 -0.12043 0.06148 153 8D+2 0.04110 -0.13802 -0.03352 -0.43736 0.18929 154 8D-2 -0.24983 -0.08684 0.10022 0.15091 -0.05638 155 8 Cu 1S 0.00035 0.00136 -0.02248 -0.12095 0.07033 156 2S 0.00021 0.00236 -0.03763 -0.21927 0.16568 157 3S -0.01302 -0.01994 -0.00329 1.84666 -0.28781 158 4PX -0.00583 -0.00419 0.00566 -0.01286 -0.00970 159 4PY -0.00045 -0.00036 0.00301 -0.00548 -0.00085 160 4PZ -0.00929 -0.00644 -0.00383 0.00839 0.00629 161 5PX -0.00832 0.11955 0.01257 0.32753 0.10510 162 5PY 0.00383 0.01038 -0.00616 -0.28500 0.08877 163 5PZ -0.00658 0.19197 -0.00318 -0.20112 -0.07277 164 6PX -0.07345 -0.16361 0.26766 0.20229 -0.24144 165 6PY -0.00222 -0.00656 0.17886 -0.34465 -0.19525 166 6PZ -0.11202 -0.23684 -0.18131 -0.12443 0.16579 167 7D 0 0.06800 -0.00952 -0.01863 -0.09359 0.07821 168 7D+1 -0.04236 -0.00236 -0.06653 0.07844 0.24587 169 7D-1 0.14122 0.13977 -0.01738 -0.05546 0.09856 170 7D+2 -0.04868 -0.00459 0.02586 -0.23859 -0.08234 171 7D-2 0.08804 0.08920 0.02672 0.06803 -0.14439 172 8D 0 -0.11300 0.02323 0.03092 0.15650 -0.14753 173 8D+1 0.06955 0.00135 0.09857 -0.13450 -0.43390 174 8D-1 -0.21868 -0.24733 0.03418 0.11022 -0.18517 175 8D+2 0.07973 0.00429 -0.03173 0.40368 0.12837 176 8D-2 -0.13598 -0.15774 -0.05303 -0.14012 0.27120 177 9 C 1S -0.00010 0.00077 -0.04834 0.00933 -0.00120 178 2S 0.00101 -0.02032 1.49865 -0.22126 0.06223 179 3S -0.00209 0.03434 -2.71195 0.52268 0.07075 180 4PX -0.02639 -0.00767 0.11978 0.04298 0.00826 181 4PY -0.00155 0.00469 -0.33406 -0.03719 -0.08714 182 4PZ -0.04084 -0.00746 -0.06663 -0.02689 -0.00296 183 5PX 0.23147 -0.23171 0.10081 0.23254 -0.07298 184 5PY 0.01194 -0.01362 -0.10502 0.32414 0.19264 185 5PZ 0.35854 -0.34896 -0.06488 -0.16102 0.04529 186 10 O 1S 0.00002 -0.00016 0.00814 -0.00221 -0.00064 187 2S -0.00017 -0.00043 0.05399 0.02007 0.02327 188 3S 0.00015 -0.00069 0.06576 -0.04937 -0.01638 189 4PX 0.07451 -0.08562 0.17642 0.10304 0.00101 190 4PY 0.00328 -0.00089 -0.25476 0.07509 -0.02839 191 4PZ 0.11523 -0.12382 -0.10405 -0.06877 0.00188 192 5PX -0.16972 0.19950 -0.14361 -0.24743 0.03927 193 5PY -0.00800 0.01265 -0.06513 -0.19426 -0.04206 194 5PZ -0.26279 0.29718 0.09480 0.16604 -0.02740 161 162 163 164 165 V V V V V EIGENVALUES -- 0.89603 0.89637 0.93332 0.94662 0.96565 1 1 Cu 1S -0.00278 -0.04587 -0.00054 0.02051 -0.02107 2 2S -0.00759 -0.15271 -0.00396 0.14894 -0.01106 3 3S 0.05470 0.20189 -0.05834 2.41972 1.41977 4 4PX -0.00527 -0.01948 -0.00166 0.00216 0.01095 5 4PY 0.00008 0.00898 0.00071 -0.02953 0.00060 6 4PZ -0.00582 0.01306 -0.00257 -0.00063 -0.00726 7 5PX 0.08402 1.04507 0.18441 -0.59447 -0.82716 8 5PY -0.03302 -0.81349 -0.04473 2.08162 0.55025 9 5PZ 0.00415 -0.65692 0.26252 0.32670 0.51749 10 6PX 0.07021 0.08025 0.18251 0.45000 -0.07264 11 6PY 0.00816 0.03276 0.00278 0.32118 0.08930 12 6PZ 0.09397 -0.06139 0.30585 -0.28891 0.04271 13 7D 0 0.12177 0.03187 0.04557 -0.16045 0.00160 14 7D+1 -0.04925 0.13727 -0.01672 -0.04197 0.01295 15 7D-1 -0.05779 -0.03372 -0.07750 -0.04394 0.08224 16 7D+2 -0.06818 -0.05228 -0.01224 -0.24485 0.00211 17 7D-2 -0.03650 0.06346 -0.05395 0.03499 -0.12518 18 8D 0 -0.22369 -0.08367 -0.08515 0.34489 -0.00152 19 8D+1 0.08956 -0.25919 0.02948 0.07902 -0.04556 20 8D-1 0.09406 0.06169 0.17017 0.09038 -0.15518 21 8D+2 0.12275 0.05911 0.01877 0.53548 0.01760 22 8D-2 0.05907 -0.11856 0.11711 -0.06923 0.23588 23 2 Cu 1S 0.00001 0.05207 -0.04079 0.03034 0.04488 24 2S -0.01918 0.08976 -0.16091 0.08952 0.12196 25 3S -0.21373 -1.23619 -0.60217 -0.02818 0.30477 26 4PX -0.00336 -0.00775 -0.01886 0.00297 0.00734 27 4PY 0.01047 -0.00837 -0.00112 -0.00573 -0.00044 28 4PZ -0.00341 -0.01264 -0.00214 0.00477 0.00248 29 5PX 0.10479 0.27495 0.46407 -0.02387 -0.15333 30 5PY -0.00991 0.13175 -0.04098 0.38106 -0.02763 31 5PZ 0.06710 0.02929 0.16225 0.10200 0.02698 32 6PX -0.00024 0.22143 -0.06424 -0.20576 0.14620 33 6PY -0.04822 -0.09727 0.01082 0.34786 0.09367 34 6PZ 0.02229 -0.00955 0.23553 -0.09918 0.08569 35 7D 0 0.04032 -0.07856 0.14267 0.02715 0.09899 36 7D+1 0.00468 0.09439 -0.06413 0.00021 0.06473 37 7D-1 -0.30236 0.06753 0.06242 0.02194 0.03136 38 7D+2 -0.02027 0.03195 -0.04406 -0.00773 0.10770 39 7D-2 -0.06505 -0.01945 -0.00150 0.05107 -0.02556 40 8D 0 -0.07184 0.16181 -0.26826 -0.05373 -0.18651 41 8D+1 -0.00725 -0.16297 0.09440 -0.01336 -0.14453 42 8D-1 0.55448 -0.13039 -0.11561 -0.04518 -0.05899 43 8D+2 0.03439 -0.06156 0.09862 0.01202 -0.20873 44 8D-2 0.08458 0.05127 0.00574 -0.11163 0.04437 45 3 Cu 1S 0.00719 0.05125 0.03950 0.03297 0.04388 46 2S 0.03158 0.08632 0.15772 0.09805 0.11893 47 3S 0.03582 -1.23542 0.61309 -0.01324 0.29955 48 4PX 0.00005 0.00880 0.00586 -0.00267 0.00066 49 4PY -0.01142 -0.00626 0.00078 -0.00597 -0.00074 50 4PZ -0.00211 0.01281 -0.01806 -0.00517 -0.00736 51 5PX 0.02533 0.07615 -0.04216 -0.11561 -0.08678 52 5PY 0.03012 0.11996 0.03895 0.37830 -0.02537 53 5PZ 0.07973 -0.27704 0.49314 -0.01710 0.12433 54 6PX 0.03987 0.09848 0.24061 0.01055 -0.02282 55 6PY 0.04640 -0.11157 -0.01877 0.35690 0.08482 56 6PZ -0.02323 -0.18926 0.02221 0.21110 -0.17206 57 7D 0 0.05226 0.09742 0.10919 -0.00174 0.09273 58 7D+1 -0.01819 0.00793 -0.06876 0.01825 0.06918 59 7D-1 -0.17985 0.01638 0.03008 -0.05339 0.02546 60 7D+2 -0.00531 -0.07042 -0.10669 0.01252 0.11211 61 7D-2 -0.25745 -0.04388 0.04729 0.00427 -0.03133 62 8D 0 -0.09204 -0.17821 -0.19981 -0.00745 -0.19361 63 8D+1 0.03336 0.00457 0.15243 -0.04262 -0.14387 64 8D-1 0.29742 -0.03682 -0.05379 0.11527 -0.04614 65 8D+2 0.01207 0.13622 0.18200 -0.02370 -0.20600 66 8D-2 0.48758 0.09225 -0.08841 -0.01103 0.05732 67 4 Cu 1S -0.02442 -0.01036 -0.11577 0.01469 -0.00328 68 2S -0.02449 0.01517 -0.12820 -0.01740 -0.04765 69 3S 0.74515 1.30210 2.88481 -1.80272 -0.92201 70 4PX -0.00314 -0.01555 -0.00293 0.02268 -0.00513 71 4PY -0.00818 0.01118 -0.00212 -0.01305 -0.01043 72 4PZ -0.00431 -0.00736 -0.02446 0.00891 0.00621 73 5PX 0.15637 0.24468 0.22464 -0.54905 -0.28700 74 5PY 0.20614 -0.48109 0.03703 0.42889 0.17241 75 5PZ 0.15108 0.19748 1.11668 -0.16701 -0.05129 76 6PX 0.11111 0.09052 0.84091 -0.01612 -0.41695 77 6PY -0.15267 0.13820 -0.05331 -0.56352 -0.15013 78 6PZ 0.06364 0.00441 -0.11754 -0.48358 0.23710 79 7D 0 0.00486 0.03682 0.00078 -0.01297 -0.18004 80 7D+1 -0.01247 0.00575 0.01585 0.05335 -0.08503 81 7D-1 0.02256 -0.02480 -0.01814 0.04386 0.02851 82 7D+2 -0.00361 -0.08342 -0.13747 0.00640 -0.03104 83 7D-2 0.02823 0.05637 0.02832 -0.16901 -0.07017 84 8D 0 -0.01207 -0.07080 0.02125 0.04560 0.36148 85 8D+1 0.02530 -0.01559 -0.00107 -0.09454 0.15446 86 8D-1 -0.02350 0.02754 0.01911 -0.08970 -0.05919 87 8D+2 0.00509 0.13011 0.23846 -0.00725 0.04921 88 8D-2 -0.04421 -0.13825 -0.04041 0.36336 0.13903 89 5 Cu 1S 0.02308 -0.01355 0.11505 0.02060 -0.00421 90 2S 0.02609 0.01248 0.12801 -0.01227 -0.04912 91 3S -0.58723 1.40147 -2.81793 -1.95739 -0.90212 92 4PX -0.00309 0.00063 -0.02150 0.00019 -0.00721 93 4PY 0.00895 0.01097 0.00137 -0.01398 -0.01043 94 4PZ -0.00285 0.01713 -0.01153 -0.02437 0.00268 95 5PX 0.06358 -0.07341 0.92587 -0.03326 -0.07957 96 5PY -0.23993 -0.46604 -0.00108 0.45073 0.18142 97 5PZ 0.18429 -0.31135 0.64043 0.58689 0.27124 98 6PX 0.01992 0.02378 -0.48221 0.42269 -0.37770 99 6PY 0.16325 0.10514 0.09679 -0.52527 -0.14884 100 6PZ 0.11110 -0.10835 0.71046 0.27698 0.28537 101 7D 0 -0.00089 -0.06215 0.08381 0.03562 -0.03683 102 7D+1 0.01236 0.05609 -0.06456 0.02243 -0.15918 103 7D-1 0.02992 -0.05114 0.02048 0.14065 0.03799 104 7D+2 -0.01377 -0.02350 0.08695 -0.02040 -0.11721 105 7D-2 0.01224 0.04534 -0.02149 -0.11008 -0.06794 106 8D 0 -0.00399 0.09286 -0.15727 -0.06237 0.05408 107 8D+1 -0.02281 -0.10144 0.08040 -0.02835 0.31341 108 8D-1 -0.03729 0.12841 -0.03137 -0.30142 -0.07603 109 8D+2 0.02606 0.02736 -0.15755 0.05445 0.23351 110 8D-2 -0.00882 -0.08371 0.01842 0.23266 0.13738 111 6 Cu 1S -0.00184 -0.02403 -0.00265 0.05437 -0.07997 112 2S -0.00093 0.00567 -0.00172 -0.00722 -0.16509 113 3S 0.10237 1.45329 0.08274 -2.05283 1.26030 114 4PX 0.00224 0.01260 -0.00435 0.00746 0.00040 115 4PY 0.00034 0.00486 0.00030 -0.00948 0.00497 116 4PZ 0.00157 -0.00834 -0.00631 -0.00481 -0.00031 117 5PX 0.13320 -0.25889 0.20185 0.32372 -0.26365 118 5PY -0.01148 -0.22407 -0.00215 0.24939 -0.04982 119 5PZ 0.22503 0.15339 0.33694 -0.20501 0.16969 120 6PX -0.02947 0.04299 0.22113 -0.10361 -0.17711 121 6PY -0.01257 -0.26788 0.00031 0.35484 -0.12704 122 6PZ -0.02384 -0.01584 0.34473 0.06778 0.11742 123 7D 0 -0.08704 0.06379 0.03094 0.12586 0.10819 124 7D+1 0.05618 0.04386 -0.02285 0.02815 0.05713 125 7D-1 -0.06901 0.01339 0.10271 0.06342 0.00185 126 7D+2 0.05918 0.05397 -0.03065 0.19753 0.13476 127 7D-2 -0.04252 -0.00317 0.06635 -0.06969 0.01412 128 8D 0 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-0.25238 0.03023 0.01362 148 7D+2 -0.04329 0.08512 0.04860 0.10519 -0.11562 149 7D-2 0.07756 0.16618 -0.15898 -0.04582 -0.04519 150 8D 0 -0.14078 -0.22278 0.12112 -0.17652 0.32523 151 8D+1 0.06478 -0.25423 -0.08008 -0.10131 0.37525 152 8D-1 -0.19011 0.19646 0.50747 -0.05073 -0.01954 153 8D+2 0.08194 -0.15628 -0.09230 -0.23133 0.22720 154 8D-2 -0.14577 -0.31147 0.32058 0.07876 0.07996 155 8 Cu 1S 0.00357 0.03943 0.00496 -0.15754 0.06760 156 2S 0.00715 0.07041 0.00936 -0.26785 0.16861 157 3S -0.08306 -1.27588 -0.09373 3.30175 -0.32084 158 4PX -0.00069 0.00123 -0.00293 -0.00688 0.00473 159 4PY -0.00100 -0.01552 -0.00046 0.01226 0.00821 160 4PZ -0.00087 -0.00017 -0.00495 0.00385 -0.00342 161 5PX 0.04904 -0.22140 0.19458 0.56626 -0.13172 162 5PY 0.01890 0.23017 0.02262 -0.46782 -0.17411 163 5PZ 0.09976 0.12546 0.33305 -0.33736 0.09123 164 6PX -0.04097 -0.12779 -0.16654 0.16954 0.04678 165 6PY 0.01160 0.27137 0.00598 -0.52358 0.08451 166 6PZ -0.03778 0.08053 -0.24453 -0.10390 -0.03208 167 7D 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5PZ -0.02678 -0.10806 0.04027 -0.18288 0.01218 32 6PX -0.02061 0.12715 -0.05620 -0.13480 -0.08031 33 6PY 0.03915 0.08873 0.33767 -0.00401 0.24913 34 6PZ -0.00493 -0.05004 0.02558 -0.42270 -0.11864 35 7D 0 0.04312 -0.13514 -0.01541 -0.08596 -0.06181 36 7D+1 -0.03056 -0.05815 0.05046 0.01346 0.00522 37 7D-1 -0.21381 0.08421 0.20795 -0.00328 0.01520 38 7D+2 0.04730 0.09959 -0.07641 0.05739 0.02583 39 7D-2 0.12481 -0.09123 -0.08935 -0.01959 0.17748 40 8D 0 -0.08841 0.28447 0.03650 0.16966 0.14895 41 8D+1 0.05990 0.11341 -0.09576 -0.04836 -0.00845 42 8D-1 0.43741 -0.17328 -0.44023 0.00853 -0.03209 43 8D+2 -0.09197 -0.21221 0.16114 -0.08801 -0.06959 44 8D-2 -0.24523 0.18154 0.16807 0.02917 -0.40971 45 3 Cu 1S 0.00329 0.03651 -0.00688 0.11418 0.02539 46 2S 0.00389 0.03947 -0.02351 0.14527 0.02051 47 3S -0.05482 -1.19488 -0.29503 -1.55288 -0.81855 48 4PX 0.00191 -0.01009 0.00525 0.00763 -0.00070 49 4PY 0.00212 0.01032 0.00579 -0.00298 -0.00216 50 4PZ -0.00041 0.01854 -0.00125 0.00975 0.01077 51 5PX -0.03151 0.31269 -0.05048 0.04003 0.13437 52 5PY -0.06680 -0.16481 0.20373 -0.04251 0.51178 53 5PZ -0.00970 -0.43295 -0.02384 -0.53176 -0.39485 54 6PX -0.00446 0.08891 -0.06730 -0.32790 0.06738 55 6PY -0.04799 0.08295 0.33590 -0.03417 0.25536 56 6PZ -0.00756 -0.10445 0.01316 -0.29693 0.10854 57 7D 0 -0.01335 0.06155 -0.02028 -0.06871 0.05119 58 7D+1 0.03590 -0.15472 0.06453 0.06721 -0.04353 59 7D-1 0.01946 0.05089 -0.00599 -0.02038 -0.16753 60 7D+2 -0.05540 -0.01769 -0.05930 0.03717 -0.02761 61 7D-2 -0.23612 -0.14586 -0.22617 0.01860 0.05514 62 8D 0 0.02602 -0.13847 0.04653 0.13170 -0.12467 63 8D+1 -0.07021 0.32154 -0.12537 -0.10815 0.11101 64 8D-1 -0.03149 -0.09903 0.03215 0.03077 0.38515 65 8D+2 0.10912 0.03860 0.12282 -0.09681 0.06106 66 8D-2 0.47906 0.29739 0.47082 -0.03231 -0.12956 67 4 Cu 1S 0.01405 -0.03630 0.02158 0.09369 -0.01765 68 2S 0.03381 -0.01522 0.02133 0.09951 -0.06327 69 3S -0.05768 1.40042 -0.33567 -1.89077 -0.29307 70 4PX -0.00009 -0.02268 0.00997 0.01796 0.00259 71 4PY -0.01253 -0.01276 -0.00989 0.00432 0.00592 72 4PZ -0.00030 -0.01359 0.00158 0.00896 -0.00474 73 5PX 0.00889 0.35656 -0.03134 -0.09721 -0.06181 74 5PY 0.15108 0.04853 -0.06933 -0.05587 0.22233 75 5PZ 0.01887 -0.00674 -0.02473 -0.91948 -0.13769 76 6PX 0.00009 0.13494 -0.04347 -0.77473 0.14690 77 6PY -0.00977 -0.31732 -0.20356 0.01360 -0.38884 78 6PZ -0.01791 -0.07663 0.03063 0.34432 -0.43922 79 7D 0 -0.01413 0.05422 -0.01348 -0.09172 -0.06093 80 7D+1 0.02703 -0.10213 0.07972 0.10686 -0.03684 81 7D-1 0.05867 0.05289 0.04526 -0.04457 -0.06035 82 7D+2 -0.03241 -0.05007 -0.00979 -0.07767 -0.09157 83 7D-2 -0.12121 -0.08553 -0.06163 0.04908 -0.00986 84 8D 0 0.02571 -0.10043 0.02875 0.14792 0.13624 85 8D+1 -0.04366 0.14374 -0.14166 -0.23158 0.05915 86 8D-1 -0.10017 -0.11711 -0.12188 0.10779 0.08837 87 8D+2 0.06260 0.10245 0.03534 0.20367 0.21307 88 8D-2 0.22037 0.16538 0.13753 -0.10977 0.11208 89 5 Cu 1S -0.01035 -0.03950 0.01897 -0.09362 -0.01909 90 2S -0.03205 -0.02083 0.01871 -0.09807 -0.06757 91 3S -0.07682 1.44327 -0.28733 1.90439 -0.28624 92 4PX -0.00087 0.00378 0.00280 0.00098 0.00506 93 4PY 0.01360 -0.01018 -0.01039 -0.00296 0.00600 94 4PZ -0.00355 0.02689 -0.00868 0.02062 -0.00080 95 5PX 0.00691 0.13481 -0.01224 -0.80117 0.09508 96 5PY -0.15311 0.02199 -0.06388 0.00816 0.23089 97 5PZ 0.05290 -0.33169 0.03002 -0.46908 0.10551 98 6PX -0.02760 0.14105 -0.01970 0.62672 0.47136 99 6PY 0.04129 -0.31007 -0.20435 -0.00742 -0.36805 100 6PZ -0.00201 -0.08966 0.02244 -0.56633 0.05995 101 7D 0 0.02198 -0.11887 0.04346 -0.03838 -0.07644 102 7D+1 -0.02121 -0.01508 0.04909 -0.04046 -0.03309 103 7D-1 -0.09039 0.04130 0.04252 0.02788 0.02324 104 7D+2 0.03249 0.05519 -0.03735 0.15361 -0.08724 105 7D-2 0.11231 -0.06984 -0.06834 -0.05062 0.04362 106 8D 0 -0.04425 0.19732 -0.06588 0.04443 0.16690 107 8D+1 0.03902 -0.00643 -0.09087 0.13263 0.05355 108 8D-1 0.16683 -0.07717 -0.08333 -0.05975 -0.11565 109 8D+2 -0.06198 -0.08120 0.07595 -0.31760 0.20652 110 8D-2 -0.20100 0.15039 0.17191 0.12323 -0.01921 111 6 Cu 1S 0.00116 -0.01343 0.03748 -0.00117 0.05422 112 2S 0.00251 -0.02732 0.04722 -0.00143 -0.04366 113 3S -0.01974 0.26289 -1.58185 0.03839 -2.85845 114 4PX 0.00832 0.01131 0.00960 -0.00911 -0.00337 115 4PY -0.00019 0.01261 -0.01855 -0.00013 -0.04623 116 4PZ 0.01406 -0.00685 -0.00598 -0.01374 0.00360 117 5PX -0.09495 0.25072 0.19094 -0.08670 0.58359 118 5PY 0.00458 -0.17511 0.20968 -0.00734 0.72905 119 5PZ -0.12207 -0.16904 -0.13351 -0.11758 -0.40159 120 6PX -0.01524 0.00736 -0.04665 -0.31169 0.14790 121 6PY -0.00591 0.11136 0.07819 -0.01920 0.30637 122 6PZ -0.02358 -0.01599 0.01774 -0.48033 -0.10781 123 7D 0 0.10421 -0.08203 -0.07018 -0.14668 -0.09838 124 7D+1 -0.04368 -0.18974 -0.14051 0.08250 -0.15402 125 7D-1 0.00057 0.06459 0.02403 -0.02612 -0.08319 126 7D+2 -0.06006 0.02321 0.01360 0.08738 -0.04001 127 7D-2 0.00387 -0.11228 -0.04733 -0.00840 0.11299 128 8D 0 -0.18928 0.16876 0.14371 0.30157 0.22377 129 8D+1 0.07776 0.38166 0.31940 -0.17208 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0.12326 -0.11151 0.00109 -0.02644 189 4PX 0.00216 -0.02094 0.01063 -0.02729 -0.02362 190 4PY -0.00295 0.05048 -0.08042 -0.00027 -0.02216 191 4PZ 0.00091 0.01113 -0.00439 -0.04258 0.01675 192 5PX -0.00946 -0.00236 0.06947 0.05718 0.12044 193 5PY -0.00355 0.06433 -0.00993 0.00233 -0.03340 194 5PZ -0.01494 -0.00072 -0.04349 0.09241 -0.07891 171 172 173 174 175 V V V V V EIGENVALUES -- 1.12734 1.13766 1.14075 1.14408 1.17476 1 1 Cu 1S 0.00037 0.00194 -0.05367 0.00243 0.06854 2 2S 0.00309 0.16356 -0.28022 0.00915 0.23202 3 3S 0.02882 2.06703 -1.45051 0.02517 0.32852 4 4PX -0.00824 0.00889 0.01756 0.00187 0.01560 5 4PY -0.00091 -0.01626 0.04317 -0.00145 -0.03209 6 4PZ -0.01224 -0.00510 -0.01272 0.00377 -0.00940 7 5PX -0.37082 -0.45959 0.15979 -0.17750 0.87522 8 5PY 0.00016 1.21184 -0.78847 0.00756 0.74804 9 5PZ -0.55562 0.25721 -0.09371 -0.28230 -0.58843 10 6PX 0.01561 -0.09846 0.26136 -0.12705 -0.23823 11 6PY 0.00427 0.19259 -0.17826 -0.00190 0.02725 12 6PZ 0.02679 0.05282 -0.16707 -0.17568 0.15461 13 7D 0 0.03039 0.14752 -0.02029 -0.07690 -0.03155 14 7D+1 -0.02466 0.10634 -0.01486 0.03540 -0.11678 15 7D-1 0.20547 0.04182 0.07776 0.03045 0.09060 16 7D+2 -0.03019 0.16417 -0.01531 0.03944 0.05477 17 7D-2 0.13396 -0.03916 -0.11462 0.02719 -0.14441 18 8D 0 -0.05418 -0.33625 0.06623 0.20385 0.06634 19 8D+1 0.05247 -0.28355 0.04325 -0.09380 0.35462 20 8D-1 -0.55597 -0.12813 -0.21587 -0.09088 -0.24331 21 8D+2 0.06606 -0.34192 0.05404 -0.10659 -0.21507 22 8D-2 -0.36345 0.14004 0.32082 -0.08004 0.38346 23 2 Cu 1S -0.02038 -0.00225 0.02870 -0.20646 0.00363 24 2S 0.16248 -0.02352 -0.04882 -0.39949 -0.08459 25 3S 2.49047 -0.68237 -2.16926 1.87501 -1.33554 26 4PX 0.04334 -0.01209 -0.02576 0.00943 -0.01611 27 4PY 0.00126 -0.00368 -0.00587 0.00065 0.00652 28 4PZ 0.02154 -0.00862 -0.01157 -0.00899 -0.00862 29 5PX -1.11770 0.40200 0.96354 -0.43456 0.69748 30 5PY 0.04565 0.33991 -0.64788 0.05333 0.45730 31 5PZ -0.75834 -0.10106 -0.16114 0.06915 -0.26462 32 6PX -0.33559 0.12765 0.11878 -0.28765 -0.00237 33 6PY 0.03064 -0.09156 0.14067 0.00503 -0.32828 34 6PZ -0.05458 0.11124 -0.12354 -0.31955 -0.02761 35 7D 0 -0.00551 -0.01110 -0.05061 0.27087 -0.05240 36 7D+1 -0.21432 0.01229 -0.02024 0.04987 -0.05130 37 7D-1 -0.00795 0.04175 -0.06462 0.03706 0.05353 38 7D+2 -0.13544 0.18308 0.13651 0.02213 0.04911 39 7D-2 0.00051 0.09989 -0.12724 0.00177 0.09074 40 8D 0 0.00376 0.04219 0.15690 -0.62654 0.14900 41 8D+1 0.50023 -0.01983 0.08060 -0.11592 0.16798 42 8D-1 0.01736 -0.10499 0.17805 -0.08659 -0.16395 43 8D+2 0.31958 -0.42995 -0.33747 -0.04531 -0.14703 44 8D-2 -0.00539 -0.26076 0.35333 -0.01119 -0.25838 45 3 Cu 1S 0.01962 0.00508 0.04516 0.20369 0.00165 46 2S -0.16149 -0.00745 -0.01865 0.39950 -0.08799 47 3S -2.44400 -0.73862 -2.34722 -1.73793 -1.32046 48 4PX 0.00215 0.00257 -0.00054 -0.01201 0.00137 49 4PY 0.00109 -0.00289 -0.00443 -0.00022 0.00732 50 4PZ 0.04783 0.01466 0.02942 0.00317 0.01793 51 5PX -0.24856 0.25818 0.57716 0.21074 0.50988 52 5PY -0.09835 0.32924 -0.67279 -0.02296 0.44621 53 5PZ -1.31050 -0.34631 -0.82730 -0.31683 -0.54753 54 6PX 0.08653 -0.05393 0.14275 -0.18186 0.03742 55 6PY -0.04127 -0.10028 0.14051 -0.04024 -0.32418 56 6PZ -0.32489 -0.17115 -0.10266 -0.38197 0.03243 57 7D 0 0.23315 0.15121 0.09311 0.01038 0.02537 58 7D+1 0.09863 -0.07169 -0.11528 -0.19402 -0.07999 59 7D-1 0.01538 -0.09348 0.14991 -0.00503 -0.10428 60 7D+2 0.00244 0.09500 0.03359 -0.19594 0.02030 61 7D-2 -0.00268 0.00458 0.00561 0.01176 -0.01548 62 8D 0 -0.54881 -0.35521 -0.21438 -0.02726 -0.06286 63 8D+1 -0.22409 0.18401 0.32587 0.44860 0.24603 64 8D-1 -0.03894 0.24714 -0.41057 0.00868 0.30239 65 8D+2 -0.00121 -0.21635 -0.07232 0.44852 -0.06922 66 8D-2 0.00726 -0.01377 -0.01198 -0.02483 0.05461 67 4 Cu 1S -0.05326 0.06974 0.05407 -0.01363 0.00753 68 2S -0.30845 0.16987 0.21540 -0.14066 0.09250 69 3S -1.66955 -0.28576 1.00600 -1.35038 1.11085 70 4PX 0.03391 -0.00939 -0.00651 0.00895 -0.00429 71 4PY -0.00404 0.00894 -0.00841 0.00248 0.00562 72 4PZ 0.01298 0.01253 -0.02571 0.01216 -0.02058 73 5PX -0.83806 0.15624 0.85424 -0.14495 0.86436 74 5PY -0.04512 0.11036 -0.36946 -0.03195 0.88422 75 5PZ -0.86716 -0.30792 -0.37729 -0.86359 -0.39152 76 6PX -0.05782 -0.32767 0.48859 -0.35781 0.51469 77 6PY -0.06274 0.12467 -0.46553 0.02968 0.58504 78 6PZ -0.30374 0.19138 -0.51024 0.08847 -0.39477 79 7D 0 0.05427 0.13820 0.07261 0.20720 0.01893 80 7D+1 0.16466 0.03422 0.06120 -0.03140 0.07763 81 7D-1 -0.01590 0.02929 -0.02585 0.02620 -0.08419 82 7D+2 -0.01110 0.08680 -0.05611 -0.03388 -0.15501 83 7D-2 -0.00222 -0.07187 0.14618 0.00188 -0.13724 84 8D 0 -0.12273 -0.29634 -0.19799 -0.49449 -0.09157 85 8D+1 -0.42412 -0.09914 -0.18354 0.03739 -0.20722 86 8D-1 0.03994 -0.05705 0.05470 -0.04632 0.27033 87 8D+2 0.02100 -0.15914 0.18019 0.11278 0.40213 88 8D-2 -0.00808 0.18373 -0.36037 -0.01394 0.33779 89 5 Cu 1S 0.05282 0.06971 0.05812 0.00889 0.00772 90 2S 0.30526 0.17112 0.23461 0.12507 0.09166 91 3S 1.63556 -0.27085 1.09234 1.30710 1.09303 92 4PX -0.00255 -0.01537 0.02150 0.00681 0.01672 93 4PY 0.00596 0.00859 -0.00686 -0.00127 0.00684 94 4PZ 0.03575 0.00290 0.01806 0.01237 0.01187 95 5PX -0.46854 0.31752 0.63458 -0.76669 0.68672 96 5PY -0.00899 0.11941 -0.37440 0.02053 0.86839 97 5PZ -1.10189 -0.02323 -0.65314 -0.45626 -0.66619 98 6PX -0.26686 -0.30165 0.68689 0.20034 0.54510 99 6PY 0.05019 0.12411 -0.44579 -0.00090 0.58584 100 6PZ -0.17086 0.20912 -0.23030 -0.28400 -0.33199 101 7D 0 -0.08278 0.05085 -0.00169 0.09368 -0.08018 102 7D+1 -0.15014 0.07867 0.09634 -0.13167 0.11738 103 7D-1 -0.01592 0.06633 -0.12014 0.01828 0.15130 104 7D+2 0.03152 0.13591 -0.00770 -0.14948 -0.11042 105 7D-2 -0.02040 -0.04373 0.08875 0.00414 0.01782 106 8D 0 0.22379 -0.10490 0.01941 -0.22313 0.21548 107 8D+1 0.37403 -0.19356 -0.28476 0.35325 -0.33284 108 8D-1 0.02744 -0.17102 0.29983 -0.04691 -0.39880 109 8D+2 -0.08798 -0.26622 0.03736 0.32065 0.26254 110 8D-2 0.05621 0.10136 -0.20998 0.00756 -0.10393 111 6 Cu 1S -0.00047 -0.13030 0.02245 0.00077 -0.01144 112 2S -0.00227 -0.36485 0.14991 -0.00152 -0.18718 113 3S -0.00716 0.68858 0.73198 -0.04336 -2.30912 114 4PX -0.00434 0.00983 0.01105 0.00213 0.00147 115 4PY -0.00035 -0.00881 0.01546 -0.00049 -0.03660 116 4PZ -0.00640 -0.00589 -0.00750 0.00409 0.00026 117 5PX -0.49677 -0.31391 0.98014 -0.22079 0.32857 118 5PY -0.01295 0.47125 -1.11027 0.02969 1.20509 119 5PZ -0.74373 0.18433 -0.62009 -0.28010 -0.25148 120 6PX -0.06853 0.27562 0.05723 -0.16433 0.57136 121 6PY 0.00109 -0.40880 -0.19062 0.00262 0.05836 122 6PZ -0.09574 -0.17033 -0.04394 -0.25049 -0.37001 123 7D 0 0.06870 0.10192 0.06568 -0.07638 -0.04902 124 7D+1 -0.02591 0.12509 -0.10208 0.04252 0.00532 125 7D-1 -0.16808 0.00758 -0.07586 -0.05344 -0.04435 126 7D+2 -0.03061 0.06435 0.19646 0.03685 -0.10010 127 7D-2 -0.11353 0.00463 0.12333 -0.03613 0.05996 128 8D 0 -0.15321 -0.22949 -0.15799 0.20175 0.11438 129 8D+1 0.05312 -0.32206 0.31156 -0.11459 -0.03557 130 8D-1 0.45424 -0.00272 0.19326 0.14345 0.13656 131 8D+2 0.06410 -0.10881 -0.53336 -0.09842 0.25820 132 8D-2 0.30521 -0.03198 -0.31250 0.09633 -0.19062 133 7 Cu 1S 0.00028 -0.04039 0.00886 -0.00159 -0.19396 134 2S -0.00018 -0.13293 0.04178 -0.00287 -0.26884 135 3S -0.01364 -0.72842 0.44778 0.02123 3.60409 136 4PX -0.00488 0.01513 -0.00207 -0.00129 -0.02882 137 4PY -0.00017 -0.00002 -0.00033 0.00000 -0.01247 138 4PZ -0.00782 -0.00981 0.00108 -0.00129 0.01904 139 5PX -0.05927 -0.49184 0.16416 -0.19810 1.03828 140 5PY -0.00441 0.13064 0.07390 -0.00994 0.55117 141 5PZ -0.07857 0.30785 -0.12620 -0.31948 -0.69365 142 6PX -0.02689 0.05273 -0.13903 0.11032 0.11282 143 6PY -0.00304 -0.06235 0.04659 0.00792 0.49860 144 6PZ -0.04347 -0.02780 0.09613 0.15820 -0.09105 145 7D 0 -0.00801 0.06306 -0.03055 -0.03063 0.02433 146 7D+1 0.00446 -0.05784 0.00659 0.01278 0.19134 147 7D-1 -0.01478 0.02131 0.03702 0.09840 0.06772 148 7D+2 0.00712 0.16333 -0.05216 0.00989 -0.12001 149 7D-2 -0.00790 -0.01675 -0.05396 0.06637 -0.10251 150 8D 0 0.02577 -0.14823 0.06768 0.09639 -0.05732 151 8D+1 -0.01288 0.14772 -0.02600 -0.04055 -0.48265 152 8D-1 0.01600 -0.04510 -0.09614 -0.26758 -0.17389 153 8D+2 -0.01959 -0.39475 0.12128 -0.03479 0.30856 154 8D-2 0.00610 0.03029 0.13655 -0.18047 0.26355 155 8 Cu 1S 0.00155 -0.01472 -0.23205 0.00789 0.07121 156 2S 0.00261 -0.04496 -0.44069 0.01443 0.08834 157 3S -0.02297 -0.20774 2.70789 -0.09495 -1.07786 158 4PX -0.00318 0.00416 -0.00562 0.00091 0.00400 159 4PY -0.00035 0.00325 0.01437 -0.00070 -0.01481 160 4PZ -0.00504 -0.00268 0.00319 0.00109 -0.00214 161 5PX -0.05668 -0.28643 0.60356 -0.19764 -0.19284 162 5PY 0.00099 -0.18405 -0.31062 0.00586 0.43766 163 5PZ -0.07318 0.18616 -0.39701 -0.26125 0.11477 164 6PX -0.01986 0.16274 -0.00527 0.09893 -0.14049 165 6PY -0.00045 0.23844 -0.33580 0.01510 0.30077 166 6PZ -0.02961 -0.10931 0.01982 0.15896 0.07922 167 7D 0 0.00138 0.04920 0.04456 -0.00995 -0.05979 168 7D+1 -0.00182 -0.03545 0.13245 0.00452 -0.06663 169 7D-1 0.00355 0.00405 -0.06809 -0.09566 0.00650 170 7D+2 -0.00056 0.11659 -0.04789 0.01106 -0.04465 171 7D-2 0.00044 -0.00084 0.10122 -0.06651 -0.01798 172 8D 0 -0.00737 -0.11531 -0.10254 0.03205 0.13855 173 8D+1 0.00581 0.10652 -0.35205 -0.01520 0.16878 174 8D-1 0.00782 -0.01386 0.16291 0.25103 -0.02070 175 8D+2 0.00220 -0.29500 0.15218 -0.03453 0.09064 176 8D-2 0.00961 0.00902 -0.23874 0.17294 0.04948 177 9 C 1S 0.00017 0.01166 -0.00311 -0.00022 -0.01321 178 2S -0.00186 -0.31250 -0.06600 0.00784 0.20411 179 3S 0.00795 0.82378 0.09506 -0.01515 -0.36132 180 4PX -0.01766 0.08854 -0.03695 0.01535 -0.05690 181 4PY -0.00314 -0.19078 0.15267 0.00060 0.16662 182 4PZ -0.02846 -0.05066 0.01913 0.02548 0.03104 183 5PX -0.15109 0.01824 0.17646 -0.04045 0.18932 184 5PY -0.00606 0.43570 0.15305 -0.01299 -0.11130 185 5PZ -0.22595 -0.02757 -0.12888 -0.05371 -0.12119 186 10 O 1S -0.00008 -0.00080 -0.00544 0.00025 0.00660 187 2S 0.00148 0.04061 0.01446 -0.00224 -0.11369 188 3S -0.00273 -0.13766 0.07140 0.00167 0.20144 189 4PX -0.04363 0.03546 0.02061 -0.01961 0.05951 190 4PY -0.00247 0.00074 0.07666 -0.00298 0.03140 191 4PZ -0.06624 -0.02336 -0.01904 -0.02876 -0.04021 192 5PX 0.13462 -0.06031 -0.13578 0.04377 -0.20533 193 5PY 0.00587 -0.18260 -0.05477 0.00662 0.04814 194 5PZ 0.20293 0.04654 0.09770 0.06026 0.13288 176 177 178 179 180 V V V V V EIGENVALUES -- 1.18048 1.27328 1.27391 1.28137 1.28849 1 1 Cu 1S 0.00010 0.01185 -0.06134 -0.01472 -0.00045 2 2S 0.00135 0.02276 -0.12716 0.09043 -0.00053 3 3S 0.01449 -0.03620 -0.00453 2.01428 0.01815 4 4PX -0.00153 -0.01156 -0.04480 0.02058 -0.00748 5 4PY -0.00032 0.00021 -0.00584 -0.00949 -0.00027 6 4PZ -0.00189 -0.03420 0.02171 -0.01342 -0.01159 7 5PX 0.05550 0.25620 1.31943 -0.89092 0.04278 8 5PY 0.01009 -0.06940 0.39775 0.97320 0.01561 9 5PZ 0.10732 0.87565 -0.68146 0.55363 0.08153 10 6PX -0.02252 -0.12251 -0.42463 0.22328 -0.03088 11 6PY 0.00137 0.02248 -0.20969 0.43645 0.00053 12 6PZ -0.03417 -0.34069 0.20753 -0.15952 -0.05362 13 7D 0 0.17785 0.02840 0.03943 0.01822 0.12011 14 7D+1 -0.09351 0.01593 -0.13747 0.12194 -0.05906 15 7D-1 0.04641 -0.20688 0.02071 0.00025 -0.03146 16 7D+2 -0.10798 -0.04077 0.18433 -0.07543 -0.06718 17 7D-2 0.02578 -0.11272 -0.10265 -0.00287 -0.02575 18 8D 0 -0.43465 -0.06326 -0.09841 -0.03899 -0.37304 19 8D+1 0.22803 -0.05884 0.41230 -0.32475 0.18506 20 8D-1 -0.10995 0.56340 -0.06011 0.01079 0.07636 21 8D+2 0.26385 0.10696 -0.52875 0.21785 0.21028 22 8D-2 -0.06218 0.30540 0.28544 -0.00844 0.06580 23 2 Cu 1S -0.18026 -0.05038 0.07581 -0.03628 0.00572 24 2S -0.40114 -0.14050 0.16903 -0.05318 0.01041 25 3S 1.19407 0.06328 -0.25214 0.54427 -0.12339 26 4PX 0.00127 -0.00426 -0.00005 0.00336 -0.00265 27 4PY -0.00396 0.00190 -0.00150 -0.00622 -0.02425 28 4PZ -0.01047 0.03148 0.00788 0.00266 0.00221 29 5PX -0.19803 0.11960 -0.14240 -0.14553 0.06734 30 5PY 0.13750 -0.02610 0.27181 0.05655 0.57250 31 5PZ 0.40592 -0.26045 0.44019 0.09800 -0.04555 32 6PX -0.18423 -0.03205 0.03563 -0.01333 0.00187 33 6PY -0.04188 -0.00494 0.00280 0.29016 -0.44860 34 6PZ -0.45016 0.14136 -0.42211 -0.08420 0.02490 35 7D 0 0.00784 -0.13241 -0.07026 -0.00253 -0.01184 36 7D+1 0.13835 -0.14902 0.09534 0.01245 -0.01176 37 7D-1 -0.01888 -0.01373 -0.00348 0.00453 0.05632 38 7D+2 -0.13234 -0.07424 -0.06187 -0.01224 0.03045 39 7D-2 0.05646 0.00175 0.04792 0.02887 0.18214 40 8D 0 -0.01687 0.36033 0.20787 0.00662 0.02893 41 8D+1 -0.36913 0.34146 -0.31944 -0.04974 0.03436 42 8D-1 0.05132 0.04247 0.01584 -0.01141 -0.13761 43 8D+2 0.33058 0.20404 0.21608 0.03657 -0.08194 44 8D-2 -0.13908 -0.00605 -0.14499 -0.07009 -0.49705 45 3 Cu 1S 0.17969 0.02028 0.08927 -0.03629 -0.00524 46 2S 0.40386 0.07131 0.20901 -0.05157 -0.00919 47 3S -1.11903 0.02034 -0.25864 0.55898 0.12362 48 4PX -0.01022 0.03103 0.00429 0.00011 0.00242 49 4PY 0.00348 0.00034 -0.00207 -0.00673 0.02422 50 4PZ -0.00437 0.00946 0.00032 -0.00377 -0.00259 51 5PX 0.43326 -0.09549 -0.53581 -0.15663 -0.05634 52 5PY -0.11574 -0.08089 0.25136 0.06873 -0.57316 53 5PZ 0.01823 0.02356 -0.05403 0.09646 0.06767 54 6PX -0.33814 -0.01450 0.42010 0.06697 0.01358 55 6PY 0.02077 -0.00718 0.01511 0.28119 0.45833 56 6PZ -0.34749 -0.02488 0.13901 0.03780 -0.00851 57 7D 0 0.00122 0.09412 0.07662 0.00483 -0.03174 58 7D+1 -0.14244 0.13159 0.09507 0.01627 0.02272 59 7D-1 0.04402 0.03014 -0.03767 -0.03122 0.18773 60 7D+2 0.12147 0.12268 -0.08332 -0.01032 -0.02195 61 7D-2 -0.03908 -0.00753 0.01601 0.00784 -0.02239 62 8D 0 0.01186 -0.21580 -0.20269 -0.01923 0.08282 63 8D+1 0.36805 -0.30045 -0.28699 -0.05474 -0.06212 64 8D-1 -0.10501 -0.08214 0.11491 0.07660 -0.50588 65 8D+2 -0.31454 -0.37995 0.27515 0.03458 0.06169 66 8D-2 0.10041 0.02930 -0.05103 -0.01873 0.07573 67 4 Cu 1S -0.02026 -0.02788 0.00493 0.02985 0.01899 68 2S -0.09770 -0.05185 0.00701 0.05779 0.05209 69 3S -0.34819 0.37837 0.02286 -0.71773 -0.08302 70 4PX -0.00431 -0.02871 0.01987 0.00080 -0.00036 71 4PY -0.00395 0.01166 -0.00166 -0.00639 -0.05122 72 4PZ 0.00442 0.03289 -0.02358 -0.00140 0.00322 73 5PX 0.27856 0.69754 -0.36198 -0.22611 0.08308 74 5PY 0.03585 -0.19237 0.18537 1.50937 1.18371 75 5PZ -0.70101 -0.61527 0.57347 0.05450 -0.09113 76 6PX -0.28534 -0.52932 0.52395 -0.12869 -0.16266 77 6PY -0.17791 -0.02755 -0.14584 -0.10616 -1.11657 78 6PZ 0.31773 0.60112 -0.75657 -0.03645 0.14422 79 7D 0 -0.07806 0.21615 0.02752 0.02585 0.04830 80 7D+1 -0.03989 0.03168 -0.08317 -0.04198 0.01015 81 7D-1 -0.05012 0.03619 0.00509 -0.26017 -0.21472 82 7D+2 -0.19435 -0.08748 0.15194 0.06579 0.03110 83 7D-2 -0.00868 0.04112 -0.05328 -0.00106 -0.13937 84 8D 0 0.18245 -0.58263 -0.08564 -0.08084 -0.13833 85 8D+1 0.04372 -0.06597 0.24257 0.11981 -0.01563 86 8D-1 0.14102 -0.09103 -0.02101 0.76252 0.59286 87 8D+2 0.51270 0.22447 -0.41906 -0.18884 -0.08319 88 8D-2 0.00067 -0.09920 0.15362 0.02091 0.35803 89 5 Cu 1S 0.01890 0.02298 0.01580 0.03179 -0.01862 90 2S 0.09139 0.04313 0.02813 0.06061 -0.05160 91 3S 0.29926 -0.33872 -0.11059 -0.74440 0.06959 92 4PX 0.00538 0.02837 0.04308 0.00293 0.00170 93 4PY 0.00398 -0.00972 -0.00524 -0.00711 0.05140 94 4PZ -0.00277 -0.00847 -0.01239 -0.00027 -0.00155 95 5PX -0.78045 -0.54534 -0.94253 -0.20096 -0.08665 96 5PY -0.05242 0.05965 0.21610 1.51134 -1.16074 97 5PZ -0.00453 0.31811 0.21942 0.12803 0.09892 98 6PX 0.38927 0.37981 1.12626 0.00054 0.17238 99 6PY 0.18130 0.08637 -0.10397 -0.10426 1.10886 100 6PZ -0.13033 -0.16803 -0.24119 0.13517 -0.14117 101 7D 0 0.14836 0.07114 0.07707 0.00748 0.00069 102 7D+1 0.00136 -0.14594 -0.15988 -0.05571 -0.01409 103 7D-1 -0.00794 0.02354 0.06773 0.10954 -0.21711 104 7D+2 0.15680 -0.14170 0.09362 0.04919 -0.02856 105 7D-2 -0.03281 0.00225 -0.02047 0.24214 -0.14112 106 8D 0 -0.35720 -0.19966 -0.20174 -0.01828 -0.01112 107 8D+1 0.05294 0.37391 0.43229 0.15441 0.03519 108 8D-1 0.00799 -0.04723 -0.18295 -0.33610 0.57323 109 8D+2 -0.42082 0.40188 -0.26719 -0.14393 0.08589 110 8D-2 0.10649 -0.00716 0.06505 -0.70172 0.39989 111 6 Cu 1S 0.00032 0.01029 -0.05848 0.04324 0.00044 112 2S 0.00055 0.03816 -0.20157 0.01131 0.00029 113 3S -0.00252 0.22724 -1.09055 -0.90763 -0.00963 114 4PX 0.00476 -0.00937 -0.03043 -0.01798 0.00593 115 4PY 0.00030 -0.00059 -0.00123 0.01194 0.00040 116 4PZ 0.00780 -0.02649 0.01357 0.01050 0.00971 117 5PX -0.05006 0.21638 0.92855 0.28082 0.01216 118 5PY 0.00325 0.04326 -0.16015 0.26768 0.00004 119 5PZ -0.05398 0.69910 -0.43332 -0.16654 0.00048 120 6PX -0.15404 -0.17924 -0.57366 -0.59156 -0.03389 121 6PY 0.00008 -0.13180 0.55426 0.72233 0.00708 122 6PZ -0.21761 -0.50609 0.23102 0.34320 -0.03280 123 7D 0 0.15291 -0.01447 0.01674 -0.02135 -0.15060 124 7D+1 -0.07978 0.02079 -0.12328 -0.07081 0.07769 125 7D-1 0.01967 0.18928 0.01955 0.01935 -0.03944 126 7D+2 -0.09192 -0.03271 0.13976 0.02951 0.09004 127 7D-2 0.00407 0.11548 0.05273 -0.02269 -0.01882 128 8D 0 -0.34461 0.05793 -0.03503 0.05340 0.45511 129 8D+1 0.17982 -0.07238 0.36280 0.17658 -0.23408 130 8D-1 -0.05301 -0.50305 -0.06260 -0.04525 0.09962 131 8D+2 0.20861 0.07986 -0.39815 -0.07336 -0.27063 132 8D-2 -0.01339 -0.31172 -0.12479 0.04928 0.04437 133 7 Cu 1S 0.00140 -0.00499 0.02403 0.02315 0.00014 134 2S 0.00208 -0.02343 0.10950 0.14510 0.00055 135 3S -0.01975 -0.20318 0.97538 0.92529 0.00627 136 4PX 0.00104 0.00013 -0.00725 -0.00158 -0.00562 137 4PY 0.00020 0.00211 -0.00936 -0.02049 -0.00037 138 4PZ 0.00132 -0.00294 0.00453 0.00144 -0.00877 139 5PX -0.25517 -0.31547 0.65388 0.06028 -0.30679 140 5PY -0.01534 0.06838 -0.51152 1.05785 -0.01003 141 5PZ -0.37918 -0.19905 -0.48365 -0.07445 -0.47314 142 6PX 0.15605 0.24861 -0.25444 0.27843 0.35244 143 6PY 0.00513 -0.08621 0.52640 -0.18136 0.01798 144 6PZ 0.23849 0.27578 0.22951 -0.17276 0.54068 145 7D 0 -0.05636 -0.02671 0.02135 0.00001 -0.06550 146 7D+1 0.02215 -0.02177 0.16493 -0.10189 0.02967 147 7D-1 0.10378 0.08370 -0.05282 0.10419 0.07414 148 7D+2 0.02549 0.02684 -0.10732 0.10056 0.03369 149 7D-2 0.07124 0.03120 0.11395 -0.15851 0.05001 150 8D 0 0.16464 0.09225 -0.04560 0.00409 0.22956 151 8D+1 -0.06588 0.05496 -0.48481 0.29971 -0.10484 152 8D-1 -0.28668 -0.24287 0.15526 -0.31800 -0.24458 153 8D+2 -0.07573 -0.09306 0.33665 -0.29132 -0.11840 154 8D-2 -0.19633 -0.09124 -0.33117 0.48393 -0.16530 155 8 Cu 1S 0.00179 -0.00535 0.03177 -0.07656 0.00031 156 2S 0.00323 -0.01053 0.07495 -0.33112 0.00036 157 3S -0.02052 -0.09499 0.64503 -1.77299 -0.00485 158 4PX 0.00376 -0.00258 0.00511 0.01685 0.00074 159 4PY -0.00004 -0.00115 0.00848 -0.04051 0.00002 160 4PZ 0.00579 -0.00121 -0.00396 -0.00920 0.00098 161 5PX -0.16153 -0.26408 0.50404 -0.38110 0.31932 162 5PY -0.00396 -0.08687 0.30484 1.36806 0.02448 163 5PZ -0.23886 -0.19360 -0.40964 0.19382 0.48803 164 6PX 0.05972 0.21165 -0.26688 -0.29018 -0.31404 165 6PY 0.00109 0.09305 -0.42840 -0.28499 -0.02072 166 6PZ 0.09526 0.19077 0.25295 0.20623 -0.47501 167 7D 0 0.01415 0.00737 0.00098 -0.06290 0.03976 168 7D+1 -0.00256 -0.02247 0.11906 0.07775 -0.02694 169 7D-1 -0.10966 -0.08291 -0.00055 0.09732 0.13890 170 7D+2 -0.00194 0.02379 -0.10354 -0.16428 -0.03357 171 7D-2 -0.07327 -0.04420 -0.03555 -0.16697 0.08726 172 8D 0 -0.03472 -0.00479 0.00885 0.16847 -0.12878 173 8D+1 0.00592 0.06168 -0.37456 -0.24136 0.08496 174 8D-1 0.28091 0.23301 0.01303 -0.27127 -0.41008 175 8D+2 0.00349 -0.08675 0.33932 0.46849 0.10623 176 8D-2 0.18728 0.12788 0.08436 0.46271 -0.25698 177 9 C 1S 0.00003 -0.00167 0.00914 -0.00118 0.00003 178 2S 0.00109 0.00030 -0.00870 0.06950 -0.00139 179 3S 0.00180 -0.01010 0.02055 0.35177 0.00881 180 4PX -0.01403 0.02008 0.08974 -0.01519 -0.01523 181 4PY -0.00126 0.02186 -0.11085 -0.01553 -0.00130 182 4PZ -0.02087 0.06330 -0.04027 0.01137 -0.02362 183 5PX -0.13380 -0.06355 -0.14727 0.03664 0.02661 184 5PY -0.00800 0.00412 -0.06484 0.18460 0.00555 185 5PZ -0.19915 -0.15122 0.06355 -0.02974 0.04184 186 10 O 1S -0.00006 0.00159 -0.00780 -0.00460 -0.00011 187 2S 0.00107 -0.03082 0.15428 0.09165 0.00165 188 3S -0.00151 0.05171 -0.26390 -0.13950 -0.00240 189 4PX -0.02961 -0.01227 0.01286 -0.00395 0.00814 190 4PY -0.00175 0.00130 -0.01354 0.01877 0.00085 191 4PZ -0.04380 -0.01333 -0.01143 0.00210 0.01255 192 5PX 0.09835 0.01983 0.02542 0.02741 -0.01839 193 5PY 0.00521 0.02149 -0.09649 -0.13276 -0.00309 194 5PZ 0.14512 0.03907 -0.00407 -0.01390 -0.02884 181 182 183 184 185 V V V V V EIGENVALUES -- 1.32802 1.33977 1.35780 1.35862 1.40552 1 1 Cu 1S 0.00000 0.00023 -0.00047 -0.00022 0.04253 2 2S -0.00004 0.00017 -0.00159 0.00353 0.05297 3 3S -0.00922 -0.00184 -0.00997 0.22135 0.57209 4 4PX -0.00016 0.01845 -0.00054 -0.00143 -0.03470 5 4PY -0.00004 0.00093 0.00014 0.00518 -0.00161 6 4PZ -0.00048 0.02874 -0.00143 0.00073 0.02263 7 5PX 0.02492 -0.56918 -0.37955 0.38178 1.17003 8 5PY -0.00198 -0.02926 -0.02421 0.33123 -0.18749 9 5PZ 0.03989 -0.88111 -0.55311 -0.26380 -0.74865 10 6PX -0.09830 0.52302 0.28331 -0.40681 -0.56469 11 6PY -0.00595 0.02575 0.01320 -0.04048 0.11165 12 6PZ -0.15388 0.80535 0.41819 0.26636 0.36100 13 7D 0 -0.04748 0.00887 -0.11436 0.03257 -0.07861 14 7D+1 0.02471 -0.01608 0.05686 -0.04364 0.03755 15 7D-1 -0.01599 0.21258 0.05327 -0.00974 0.17408 16 7D+2 0.02883 -0.01984 0.06204 0.09597 -0.14784 17 7D-2 -0.00740 0.13683 0.04133 0.02157 -0.28121 18 8D 0 0.14940 -0.01675 0.33539 -0.07871 0.21426 19 8D+1 -0.07755 0.04210 -0.16462 0.14126 -0.12253 20 8D-1 0.04949 -0.62134 -0.19888 0.00189 -0.51663 21 8D+2 -0.09046 0.05230 -0.17890 -0.26699 0.41508 22 8D-2 0.02300 -0.40078 -0.14932 -0.02012 0.83248 23 2 Cu 1S 0.00793 0.02578 -0.00677 0.06822 -0.00111 24 2S 0.07143 0.04483 -0.01564 0.13790 -0.01711 25 3S 1.18106 -0.24152 -0.03565 -0.56823 -0.23398 26 4PX 0.02237 -0.00173 0.00298 -0.00618 -0.00197 27 4PY 0.00116 0.00291 0.02534 -0.00837 -0.01519 28 4PZ 0.02008 0.00642 -0.00365 0.01565 -0.01022 29 5PX -0.38444 0.07982 -0.05146 0.18406 0.04785 30 5PY 0.08830 -0.62192 -0.65850 0.42295 0.84264 31 5PZ -0.84322 -0.13591 0.12987 -0.27031 0.13819 32 6PX -0.26692 0.04674 0.08398 0.00656 -0.10385 33 6PY -0.06953 0.68548 0.51496 -0.50681 -0.62374 34 6PZ 0.74381 0.21503 -0.14745 0.16480 -0.03789 35 7D 0 0.01058 -0.00147 0.00692 0.03486 -0.04419 36 7D+1 -0.20127 -0.05746 0.03409 -0.10921 0.05857 37 7D-1 0.02353 -0.02828 -0.03704 0.06155 0.04560 38 7D+2 -0.02116 0.01100 -0.02709 0.09477 -0.05820 39 7D-2 0.00616 -0.11723 -0.19545 0.08642 0.16004 40 8D 0 -0.02738 0.00479 -0.01622 -0.10943 0.13452 41 8D+1 0.58430 0.15985 -0.10009 0.31154 -0.16747 42 8D-1 -0.07194 0.09096 0.11461 -0.18018 -0.13877 43 8D+2 0.01731 -0.03137 0.07819 -0.26921 0.16199 44 8D-2 -0.02335 0.37109 0.55468 -0.26363 -0.49119 45 3 Cu 1S -0.00861 -0.02642 0.00622 0.06860 -0.00160 46 2S -0.07298 -0.04641 0.01487 0.13825 -0.01772 47 3S -1.17703 0.24589 0.04503 -0.56715 -0.22750 48 4PX 0.00902 0.00659 -0.00363 -0.01664 0.00911 49 4PY 0.00051 -0.00266 -0.02522 -0.00921 -0.01492 50 4PZ 0.02866 0.00108 0.00235 -0.00035 0.00665 51 5PX -0.61093 -0.17027 0.11697 0.31141 -0.13540 52 5PY -0.14623 0.62351 0.63812 0.43479 0.83493 53 5PZ -0.68892 -0.00925 -0.02143 -0.07851 -0.13684 54 6PX 0.78741 0.19173 -0.14986 -0.13702 0.01584 55 6PY 0.10001 -0.67742 -0.50001 -0.51677 -0.61690 56 6PZ 0.05496 0.16151 0.03779 -0.04939 0.14049 57 7D 0 0.14579 0.03704 0.01459 -0.00278 0.02069 58 7D+1 0.11849 0.04514 -0.03284 -0.08284 0.03726 59 7D-1 0.02876 -0.11700 -0.18884 -0.10334 -0.16787 60 7D+2 -0.07207 -0.02134 0.02856 0.12695 -0.08145 61 7D-2 0.02003 0.02208 0.04534 -0.01670 0.02040 62 8D 0 -0.38992 -0.10603 -0.03949 0.00978 -0.06698 63 8D+1 -0.36286 -0.12708 0.09315 0.22915 -0.10052 64 8D-1 -0.08685 0.37157 0.53835 0.31157 0.51341 65 8D+2 0.23301 0.05712 -0.08600 -0.36938 0.23508 66 8D-2 -0.05864 -0.06841 -0.12030 0.04437 -0.06384 67 4 Cu 1S 0.11672 -0.01759 0.02810 -0.04818 0.00678 68 2S 0.27918 -0.02056 0.05472 -0.11786 0.02581 69 3S 0.78718 0.44542 -0.44335 -0.28934 0.04584 70 4PX -0.01850 -0.00792 0.00175 0.01400 -0.00529 71 4PY 0.00014 -0.02019 -0.01584 0.00936 0.01682 72 4PZ -0.03618 -0.00454 0.00292 0.01059 -0.01082 73 5PX 0.39570 0.21664 0.04307 -0.30976 0.06459 74 5PY 0.01499 0.75838 0.85702 -0.53982 -0.82265 75 5PZ 1.07242 0.29670 -0.24687 -0.27905 0.21162 76 6PX 0.17772 -0.05504 -0.27151 0.11478 0.00477 77 6PY -0.03672 -0.72635 -0.82240 0.49450 0.70268 78 6PZ -0.90030 -0.03520 0.23290 -0.10251 -0.18117 79 7D 0 -0.07530 -0.01139 0.04178 -0.10135 0.05289 80 7D+1 -0.30153 -0.06273 0.00350 0.11314 -0.08859 81 7D-1 -0.02799 0.00233 -0.20498 -0.00748 0.08745 82 7D+2 -0.05597 -0.05195 0.03104 -0.00153 0.01874 83 7D-2 0.05135 -0.24139 0.07327 0.13021 0.15481 84 8D 0 0.22171 0.02576 -0.12709 0.31330 -0.16337 85 8D+1 0.85236 0.18965 -0.00808 -0.33455 0.26258 86 8D-1 0.08643 -0.01199 0.60973 0.01859 -0.25507 87 8D+2 0.13890 0.13833 -0.08046 0.02218 -0.07473 88 8D-2 -0.14905 0.70577 -0.19461 -0.39689 -0.46356 89 5 Cu 1S -0.11759 0.01843 -0.02787 -0.04870 0.00761 90 2S -0.28098 0.02254 -0.05392 -0.11831 0.02731 91 3S -0.78276 -0.44975 0.45113 -0.26391 0.03489 92 4PX -0.02528 -0.00174 0.00139 -0.00422 0.00718 93 4PY -0.00253 0.01998 0.01589 0.00865 0.01749 94 4PZ -0.03165 -0.00984 0.00217 -0.01723 0.00828 95 5PX 0.81700 0.21037 -0.21628 0.13842 -0.13993 96 5PY 0.05537 -0.75477 -0.84785 -0.52886 -0.83110 97 5PZ 0.79745 0.35181 -0.02537 0.41251 -0.09926 98 6PX -0.88986 -0.03911 0.29494 0.13183 0.14455 99 6PY -0.00297 0.72702 0.80565 0.50425 0.70887 100 6PZ -0.20676 -0.09549 -0.19185 -0.09111 0.03528 101 7D 0 0.21259 0.09191 -0.01348 0.10518 -0.04134 102 7D+1 0.22967 0.03299 -0.00670 0.01149 -0.02528 103 7D-1 0.05972 -0.21308 -0.01754 -0.11286 -0.17630 104 7D+2 -0.02531 0.01722 -0.03142 -0.11447 0.09029 105 7D-2 -0.03564 0.09991 -0.22062 0.04968 -0.01557 106 8D 0 -0.58437 -0.26495 0.02755 -0.30284 0.10995 107 8D+1 -0.66260 -0.10051 0.02450 -0.03196 0.07793 108 8D-1 -0.16806 0.62143 0.07215 0.34798 0.52296 109 8D+2 0.07559 -0.03406 0.08893 0.35776 -0.28270 110 8D-2 0.10821 -0.29549 0.64575 -0.14716 0.03988 111 6 Cu 1S 0.00097 -0.00053 -0.00011 0.01250 0.02955 112 2S 0.00245 -0.00114 0.00031 0.01217 0.05608 113 3S -0.00058 -0.00255 0.00654 0.60838 -0.56154 114 4PX 0.00929 -0.01249 0.00240 0.02901 0.00544 115 4PY 0.00072 -0.00092 0.00029 0.00308 -0.00782 116 4PZ 0.01455 -0.01978 0.00430 -0.01895 -0.00318 117 5PX -0.23729 0.67501 0.34251 -0.71272 -0.57191 118 5PY -0.01740 0.03983 0.01223 -0.37147 0.25947 119 5PZ -0.37416 1.05344 0.50161 0.47759 0.36288 120 6PX 0.12998 -0.61460 -0.45012 0.76409 0.76316 121 6PY 0.01192 -0.03718 -0.01721 -0.18821 -0.17870 122 6PZ 0.21155 -0.96152 -0.66128 -0.49534 -0.48778 123 7D 0 -0.00053 -0.10855 0.10688 -0.00501 -0.01981 124 7D+1 0.00478 0.04561 -0.06076 -0.02080 0.01974 125 7D-1 -0.10106 0.21200 0.10714 0.19615 0.04249 126 7D+2 0.00775 0.04708 -0.06772 0.03022 -0.04920 127 7D-2 -0.06549 0.14116 0.06831 -0.30078 -0.06922 128 8D 0 0.02193 0.31801 -0.30322 0.01958 0.05709 129 8D+1 -0.02400 -0.13258 0.17464 0.08270 -0.06752 130 8D-1 0.28844 -0.64037 -0.34919 -0.57616 -0.15112 131 8D+2 -0.03379 -0.13687 0.19503 -0.09991 0.14806 132 8D-2 0.18598 -0.42607 -0.22394 0.88409 0.24351 133 7 Cu 1S 0.00046 -0.00098 -0.00015 0.04264 -0.07966 134 2S 0.00170 -0.00291 -0.00066 0.10719 -0.17815 135 3S 0.00806 -0.00628 -0.00287 0.37387 0.13848 136 4PX 0.01310 -0.00638 0.00300 -0.00608 0.01448 137 4PY 0.00066 -0.00016 0.00027 -0.00034 -0.02359 138 4PZ 0.02037 -0.00992 0.00448 0.00404 -0.00841 139 5PX -0.05381 0.02889 -0.35641 0.22578 -0.08783 140 5PY -0.00026 -0.00469 -0.01390 -0.09517 -0.13028 141 5PZ -0.09087 0.05098 -0.54297 -0.15038 0.05674 142 6PX 0.04973 0.04410 0.29076 -0.13533 -0.08675 143 6PY 0.00263 0.00260 0.01204 0.13569 0.03199 144 6PZ 0.07522 0.06846 0.44151 0.08882 0.05832 145 7D 0 -0.05744 0.02805 -0.11057 -0.00970 0.00316 146 7D+1 0.02632 -0.01312 0.05121 0.04281 -0.04428 147 7D-1 0.06702 -0.02091 0.10072 -0.02089 0.02228 148 7D+2 0.02840 -0.01541 0.05776 -0.05452 0.04962 149 7D-2 0.04551 -0.01339 0.06936 0.03163 -0.03064 150 8D 0 0.14993 -0.07243 0.34423 0.01592 -0.01053 151 8D+1 -0.06869 0.03403 -0.15830 -0.14312 0.09967 152 8D-1 -0.17384 0.04901 -0.33069 0.06651 -0.03912 153 8D+2 -0.07416 0.04023 -0.17864 0.15429 -0.11788 154 8D-2 -0.11762 0.03061 -0.22631 -0.10328 0.04965 155 8 Cu 1S 0.00039 0.00058 0.00012 0.09777 0.03126 156 2S 0.00060 0.00270 -0.00022 0.24016 0.09424 157 3S -0.00694 0.01097 -0.01089 0.30065 0.38667 158 4PX 0.00715 0.01292 -0.00922 -0.01844 -0.00754 159 4PY 0.00027 0.00088 -0.00030 -0.01565 -0.00180 160 4PZ 0.01093 0.02023 -0.01449 0.01229 0.00474 161 5PX 0.06975 -0.04650 0.30755 0.27877 0.03088 162 5PY 0.00835 -0.01227 0.02085 -0.10521 -0.26595 163 5PZ 0.10573 -0.07409 0.47567 -0.17198 -0.00869 164 6PX -0.03227 0.03509 -0.18387 -0.04535 0.13352 165 6PY -0.00407 0.00435 -0.01193 0.05122 0.05807 166 6PZ -0.04372 0.04611 -0.27669 0.02517 -0.08935 167 7D 0 -0.00218 -0.04487 0.09724 -0.01108 0.01587 168 7D+1 0.00171 0.02638 -0.05897 0.10401 -0.00003 169 7D-1 -0.00714 -0.07687 0.15859 0.00850 -0.01017 170 7D+2 0.00081 0.03221 -0.06658 -0.11338 0.02465 171 7D-2 -0.00518 -0.04647 0.09858 -0.01340 0.02018 172 8D 0 -0.00508 0.11974 -0.27414 0.02236 -0.03796 173 8D+1 0.00195 -0.06836 0.16655 -0.28490 0.03195 174 8D-1 -0.00167 0.17630 -0.46118 -0.01997 0.03654 175 8D+2 0.00592 -0.08467 0.18931 0.29743 -0.08555 176 8D-2 0.00098 0.10498 -0.28633 0.02957 -0.06799 177 9 C 1S 0.00003 -0.00006 0.00006 0.00742 -0.02013 178 2S -0.00032 0.00050 -0.00173 -0.17317 0.44280 179 3S -0.00082 -0.00188 0.00436 0.31818 -0.93158 180 4PX 0.00832 -0.04174 0.00250 0.04998 -0.12494 181 4PY -0.00033 -0.00039 -0.00126 -0.12118 0.41297 182 4PZ 0.01224 -0.06304 0.00371 -0.02828 0.06760 183 5PX -0.00132 0.07197 0.06758 -0.04635 -0.12663 184 5PY -0.00103 0.00284 0.00426 0.13118 -0.14744 185 5PZ -0.00334 0.11200 0.09931 0.02733 0.08578 186 10 O 1S 0.00004 -0.00002 -0.00003 -0.00122 0.00106 187 2S -0.00032 -0.00044 0.00091 0.03970 -0.13482 188 3S -0.00017 0.00159 -0.00252 -0.10787 0.47541 189 4PX 0.00185 0.00680 0.00363 0.01400 -0.02919 190 4PY -0.00022 0.00079 -0.00004 -0.00723 0.07678 191 4PZ 0.00268 0.01087 0.00535 -0.00860 0.01593 192 5PX -0.00698 -0.01070 -0.02148 -0.00577 -0.01688 193 5PY -0.00010 0.00055 -0.00182 -0.07667 0.14314 194 5PZ -0.01055 -0.01629 -0.03277 0.00572 0.00576 186 187 188 189 190 V V V V V EIGENVALUES -- 1.65347 1.74012 1.90817 2.04863 2.05683 1 1 Cu 1S 0.25505 -0.05485 -0.00060 -0.00269 -0.06016 2 2S 0.60773 -0.07582 -0.00086 -0.00576 -0.09180 3 3S -1.31455 0.31050 -0.00409 -0.00852 1.40974 4 4PX -0.00677 -0.01386 -0.01318 -0.00074 -0.04598 5 4PY 0.02066 -0.03252 -0.00079 0.00105 0.00380 6 4PZ 0.00376 0.01029 -0.01924 -0.00135 0.02980 7 5PX 0.18286 -0.09762 -0.11563 0.09909 1.31321 8 5PY -0.54862 0.28110 -0.00687 -0.01184 0.39405 9 5PZ -0.09797 0.06174 -0.19111 0.16912 -0.86857 10 6PX 0.48332 -0.30019 -0.01171 0.31326 -0.54899 11 6PY -0.52823 0.14391 -0.00180 0.01452 -0.05581 12 6PZ -0.29248 0.19508 -0.01163 0.44840 0.36625 13 7D 0 0.05487 -0.01411 0.02953 0.04163 0.00897 14 7D+1 0.03174 0.02040 -0.01397 -0.02135 -0.06033 15 7D-1 -0.02089 0.01482 -0.01913 0.00005 0.01236 16 7D+2 0.06385 -0.03995 -0.01580 -0.02397 0.07010 17 7D-2 0.04259 -0.02565 -0.01454 -0.00040 -0.01625 18 8D 0 -0.19178 0.05132 -0.09715 -0.16728 -0.03071 19 8D+1 -0.10277 -0.06899 0.04750 0.08561 0.22454 20 8D-1 0.08118 -0.04099 0.03308 0.00159 -0.04424 21 8D+2 -0.22946 0.14298 0.05398 0.09586 -0.25586 22 8D-2 -0.16109 0.07406 0.02828 0.00338 0.05829 23 2 Cu 1S -0.09130 -0.50732 -0.89103 -0.57772 0.07891 24 2S -0.20167 -0.97426 -1.63059 -1.23152 0.12485 25 3S -0.05662 2.04580 4.02725 -0.67628 -1.10249 26 4PX -0.00702 0.01643 0.04332 -0.03879 -0.01035 27 4PY -0.00516 0.00113 -0.00021 0.00248 0.00061 28 4PZ -0.00071 0.01373 0.00829 0.00021 -0.00436 29 5PX 0.12699 -0.17830 -0.30575 1.63732 0.21697 30 5PY -0.18925 0.21016 -0.05984 -0.09034 0.61660 31 5PZ 0.13543 0.09856 -0.67691 -0.21144 0.02957 32 6PX -0.05300 -0.44305 -0.64465 -0.48679 -0.19757 33 6PY 0.24799 -0.00986 0.25745 0.02471 -0.52482 34 6PZ -0.13089 0.06269 0.31641 0.95063 0.14970 35 7D 0 -0.02565 -0.00215 -0.02403 -0.05064 -0.01522 36 7D+1 0.02861 -0.04319 -0.01807 -0.05215 0.01696 37 7D-1 -0.00344 0.00918 -0.00629 0.00662 0.01849 38 7D+2 -0.00913 0.01518 -0.01666 0.11732 -0.00888 39 7D-2 -0.01378 0.01526 -0.00406 -0.01851 0.02675 40 8D 0 0.07958 0.01433 0.09115 0.16523 0.05478 41 8D+1 -0.09239 0.11151 0.08747 0.20103 -0.05294 42 8D-1 0.02070 -0.02987 0.01761 -0.02670 -0.08620 43 8D+2 0.04057 -0.05473 0.03017 -0.41694 0.02969 44 8D-2 0.06054 -0.05654 0.02237 0.06625 -0.11888 45 3 Cu 1S -0.09897 -0.52216 0.87583 0.59315 0.08012 46 2S -0.21676 -0.99997 1.60136 1.26220 0.12773 47 3S -0.02543 2.14163 -3.97666 0.66645 -1.09753 48 4PX -0.00206 -0.00555 -0.01016 0.01610 -0.00026 49 4PY -0.00493 -0.00003 0.00176 -0.00396 0.00109 50 4PZ 0.00674 -0.02193 0.04239 -0.03542 0.01106 51 5PX -0.05888 -0.16594 -0.50145 -0.86481 0.04155 52 5PY -0.19915 0.20822 0.02317 0.12721 0.60773 53 5PZ -0.16111 0.14045 -0.55590 1.42664 -0.23326 54 6PX 0.08120 -0.23602 0.56083 1.06414 -0.20118 55 6PY 0.25518 0.01049 -0.25592 0.02157 -0.52272 56 6PZ 0.09379 0.38796 -0.43767 -0.07095 0.14067 57 7D 0 0.01707 -0.01600 0.01774 -0.06454 0.01057 58 7D+1 0.00499 -0.03471 0.02109 0.11169 0.00632 59 7D-1 0.01404 -0.01871 -0.00356 -0.01874 -0.03233 60 7D+2 -0.03478 0.02314 0.02052 -0.04995 -0.02081 61 7D-2 -0.00443 -0.00232 -0.00202 0.01554 -0.00711 62 8D 0 -0.04485 0.02710 -0.05659 0.21582 -0.03682 63 8D+1 -0.02136 0.10081 -0.10528 -0.39807 -0.01783 64 8D-1 -0.06306 0.06517 0.01857 0.06475 0.14503 65 8D+2 0.11706 -0.06263 -0.05088 0.19402 0.06880 66 8D-2 0.01211 0.00512 -0.00059 -0.05737 0.03427 67 4 Cu 1S -0.11090 0.47581 0.62275 -0.90797 -0.12900 68 2S -0.23793 1.06075 1.14396 -1.85583 -0.27144 69 3S 0.50050 -1.09872 -3.18984 0.67143 0.12242 70 4PX 0.00807 -0.01454 0.05281 0.02707 0.00444 71 4PY -0.00552 -0.00510 -0.00124 -0.00203 -0.01715 72 4PZ -0.00544 -0.02830 -0.00694 -0.00317 0.00203 73 5PX -0.19031 -0.34968 -0.98550 -1.49232 -0.18662 74 5PY -0.13968 -0.18543 -0.08571 0.13674 -0.04647 75 5PZ 0.12596 1.18397 0.11273 0.32659 -0.09134 76 6PX 0.25480 -0.19276 0.38015 1.50069 -0.10583 77 6PY -0.15920 -0.11064 -0.09588 -0.20887 -0.20746 78 6PZ -0.08107 0.31114 -1.44478 -1.23364 -0.00819 79 7D 0 -0.02441 -0.07151 -0.02388 -0.03168 0.00170 80 7D+1 0.01492 0.06060 -0.00831 -0.04119 -0.00475 81 7D-1 -0.00042 0.02118 0.01937 -0.00303 -0.05670 82 7D+2 0.03190 0.06041 0.09046 0.10078 0.01044 83 7D-2 -0.00162 -0.00708 -0.02184 -0.00461 0.02350 84 8D 0 0.07673 0.23359 0.07762 0.09870 0.00116 85 8D+1 -0.03539 -0.21596 0.02057 0.18123 0.01994 86 8D-1 0.00037 -0.09344 -0.07593 0.01041 0.19180 87 8D+2 -0.09590 -0.22322 -0.30080 -0.36519 -0.03420 88 8D-2 -0.00593 0.02748 0.07776 0.01629 -0.09998 89 5 Cu 1S -0.10913 0.49609 -0.61235 0.91358 -0.12603 90 2S -0.23449 1.09830 -1.12049 1.86539 -0.26553 91 3S 0.48472 -1.22642 3.18101 -0.69144 0.11821 92 4PX 0.00871 0.02037 -0.02717 -0.01437 0.00039 93 4PY -0.00550 -0.00320 0.00247 0.00241 -0.01684 94 4PZ -0.00521 0.02394 0.04595 0.02311 -0.00406 95 5PX -0.19779 -1.20352 0.46506 0.92488 0.01114 96 5PY -0.13988 -0.23565 0.05106 -0.16560 -0.05084 97 5PZ 0.13497 -0.13286 -0.86057 -1.23379 0.20777 98 6PX 0.19706 -0.34871 -1.47136 -1.75209 -0.03127 99 6PY -0.15900 -0.10989 0.03238 0.17430 -0.17553 100 6PZ -0.19237 0.08340 -0.24779 0.87151 0.11126 101 7D 0 0.03901 0.10080 -0.06232 -0.05612 0.00375 102 7D+1 -0.01879 -0.02659 0.05306 0.08648 -0.00841 103 7D-1 0.00367 0.00376 -0.01801 -0.00891 0.00118 104 7D+2 -0.00378 -0.03724 -0.03963 -0.04961 0.00491 105 7D-2 -0.00149 -0.02723 0.02646 0.00003 0.06028 106 8D 0 -0.11280 -0.35991 0.21011 0.17923 -0.01277 107 8D+1 0.06515 0.08242 -0.16995 -0.32418 0.03477 108 8D-1 -0.00004 -0.00949 0.06052 0.03039 0.01529 109 8D+2 0.00969 0.11204 0.13083 0.20312 -0.01264 110 8D-2 0.00138 0.11230 -0.09984 0.00066 -0.21146 111 6 Cu 1S 0.07077 -0.15972 -0.00138 -0.01373 0.40511 112 2S 0.21030 -0.27439 -0.00164 -0.02856 0.85953 113 3S 0.91999 0.10138 0.00565 0.01038 -0.53278 114 4PX -0.00451 0.00365 -0.01420 0.00343 0.03814 115 4PY 0.02597 0.01562 -0.00026 -0.00028 -0.00716 116 4PZ 0.00216 -0.00238 -0.02173 0.00549 -0.02443 117 5PX 0.16847 -0.50791 -0.18156 0.00292 -1.29840 118 5PY -0.81924 0.12621 -0.01469 0.01307 0.16478 119 5PZ -0.08026 0.32907 -0.27167 -0.02032 0.83825 120 6PX -0.58200 -0.25504 -0.33363 0.44581 1.86755 121 6PY 0.26242 -0.02911 -0.00648 0.01813 -1.05080 122 6PZ 0.36848 0.18618 -0.48149 0.70231 -1.17719 123 7D 0 0.02641 0.00263 0.00881 0.05704 0.01540 124 7D+1 -0.02581 0.04140 -0.00712 -0.02977 0.11558 125 7D-1 0.00564 -0.02258 0.05534 -0.00766 0.01168 126 7D+2 0.06986 -0.03547 -0.00855 -0.03267 -0.07565 127 7D-2 -0.00408 0.03258 0.03606 -0.00738 -0.01631 128 8D 0 -0.08033 0.00366 -0.04024 -0.21762 -0.05916 129 8D+1 0.08829 -0.13013 0.02782 0.11408 -0.42840 130 8D-1 -0.01813 0.06049 -0.15157 0.01956 -0.03615 131 8D+2 -0.22156 0.13086 0.03280 0.12468 0.27753 132 8D-2 0.01345 -0.08505 -0.09810 0.02205 0.04894 133 7 Cu 1S -0.18082 -0.57926 -0.00648 0.00498 0.95591 134 2S -0.37006 -1.26196 -0.01395 0.00965 1.85086 135 3S 0.68952 -1.61777 -0.02158 -0.00313 -2.55243 136 4PX 0.00422 0.02311 -0.00514 0.00655 0.00357 137 4PY -0.00784 0.02721 -0.00010 0.00033 0.01684 138 4PZ -0.00248 -0.01562 -0.00864 0.00988 -0.00290 139 5PX -0.04648 -0.99467 0.17757 -0.01308 0.67747 140 5PY -0.00174 -1.36109 -0.00916 0.00593 -0.25885 141 5PZ 0.02802 0.69019 0.29794 -0.02233 -0.43529 142 6PX 0.13114 0.17237 -0.29204 -0.34836 -1.01181 143 6PY -0.00217 0.29680 -0.01188 -0.02440 0.27147 144 6PZ -0.08239 -0.11979 -0.45182 -0.54250 0.65349 145 7D 0 -0.00231 -0.03345 0.06121 -0.04805 -0.00715 146 7D+1 -0.01531 -0.02295 -0.02738 0.02255 0.05583 147 7D-1 0.00941 -0.09428 -0.08364 0.03937 0.00365 148 7D+2 0.01120 -0.04505 -0.03052 0.02524 -0.06056 149 7D-2 -0.01405 0.14138 -0.05437 0.02663 -0.00683 150 8D 0 0.00701 0.10798 -0.20241 0.15012 0.01248 151 8D+1 0.03792 0.07876 0.09017 -0.07134 -0.22037 152 8D-1 -0.02414 0.31127 0.28294 -0.10346 -0.01392 153 8D+2 -0.02598 0.14284 0.10076 -0.08025 0.21195 154 8D-2 0.03573 -0.46617 0.18334 -0.06989 0.02338 155 8 Cu 1S 0.09757 -0.70398 -0.00750 0.00347 -1.14120 156 2S 0.19054 -1.42442 -0.01534 0.00823 -2.19545 157 3S -0.78175 0.21681 -0.00817 0.02563 3.73208 158 4PX 0.00010 0.00632 -0.00343 0.00246 -0.00513 159 4PY -0.00346 -0.01409 -0.00040 0.00054 0.02394 160 4PZ 0.00012 -0.00360 -0.00552 0.00439 0.00251 161 5PX 0.12768 -0.55547 0.04951 0.06475 -0.80531 162 5PY 0.17592 0.83555 0.01702 -0.00840 -0.17125 163 5PZ -0.09040 0.33751 0.08899 0.07305 0.53170 164 6PX -0.32345 0.33395 -0.10577 -0.39781 1.06560 165 6PY -0.15251 -0.45432 -0.01806 -0.02095 0.41492 166 6PZ 0.21566 -0.21091 -0.15841 -0.61014 -0.71317 167 7D 0 -0.00483 -0.04317 0.02034 -0.01530 0.00360 168 7D+1 0.01710 -0.00304 -0.01397 0.01031 -0.07719 169 7D-1 -0.00165 0.04356 0.06553 -0.02424 0.02540 170 7D+2 -0.02339 -0.06609 -0.01750 0.01034 0.07790 171 7D-2 0.00059 -0.07503 0.04012 -0.01382 -0.03650 172 8D 0 0.01432 0.14009 -0.05973 0.04879 -0.00172 173 8D+1 -0.07080 0.03335 0.04219 -0.03198 0.30717 174 8D-1 0.00307 -0.13955 -0.21058 0.05333 -0.09636 175 8D+2 0.08722 0.19423 0.05325 -0.03107 -0.28760 176 8D-2 0.00137 0.23949 -0.12893 0.02824 0.14019 177 9 C 1S -0.02184 -0.00409 -0.00010 0.00000 0.00221 178 2S -0.10126 0.13380 0.00162 -0.00161 0.03536 179 3S -2.51231 -0.07544 -0.01310 -0.01370 -0.72761 180 4PX -0.07674 -0.01502 0.03130 -0.00166 0.05435 181 4PY 0.24087 0.10298 0.00406 -0.00023 0.00969 182 4PZ 0.04021 0.00571 0.04865 -0.00176 -0.03600 183 5PX -0.25472 -0.17320 -0.18238 -0.02720 -0.51588 184 5PY 0.76118 -0.15523 -0.00703 0.00942 0.08537 185 5PZ 0.13439 0.12201 -0.26929 -0.04401 0.33262 186 10 O 1S 0.08223 -0.00028 0.00027 0.00029 0.01015 187 2S -1.90351 -0.00165 -0.00793 -0.00919 -0.30926 188 3S 3.58591 0.02816 0.01693 0.02007 0.68808 189 4PX 0.02104 -0.04078 -0.04042 -0.00091 -0.04081 190 4PY -0.04762 0.01855 -0.00194 0.00011 -0.02618 191 4PZ -0.01217 0.02700 -0.06100 -0.00258 0.02791 192 5PX -0.37747 0.12029 0.12418 0.00659 0.11943 193 5PY 1.05038 0.01293 0.01100 0.00415 0.23419 194 5PZ 0.20814 -0.08216 0.19002 0.01768 -0.08732 191 192 193 194 V V V V EIGENVALUES -- 2.38276 3.04088 3.92431 10.25134 1 1 Cu 1S 0.42644 -0.02697 0.88125 -3.34797 2 2S 0.93345 -0.07247 1.48806 -5.41780 3 3S 2.38511 -1.17088 -5.37648 9.49332 4 4PX 0.01692 0.05472 0.01136 0.01069 5 4PY -0.09614 0.03915 -0.02527 -0.07179 6 4PZ -0.00777 -0.03681 -0.00644 -0.00466 7 5PX -0.30571 -1.57454 0.81145 -2.30961 8 5PY 3.08861 -0.65463 -2.53773 7.39188 9 5PZ 0.09473 1.04208 -0.44796 1.25991 10 6PX -0.64619 -0.58115 -0.34767 2.18746 11 6PY 0.14185 -0.65594 0.70544 0.03241 12 6PZ 0.42404 0.40197 0.20814 -1.43002 13 7D 0 0.02029 0.00440 0.00448 -0.03734 14 7D+1 0.00261 0.03294 0.01149 -0.00317 15 7D-1 0.02153 -0.02361 -0.00574 0.02687 16 7D+2 0.03352 -0.02419 -0.00348 -0.05859 17 7D-2 -0.02928 0.03672 0.00977 -0.04759 18 8D 0 -0.06003 -0.00509 -0.05181 0.29405 19 8D+1 -0.00692 -0.13006 -0.05339 0.04477 20 8D-1 -0.08614 0.08718 0.04600 -0.20102 21 8D+2 -0.10032 0.11602 -0.03521 0.44510 22 8D-2 0.12077 -0.13372 -0.08018 0.35822 23 2 Cu 1S -0.43623 1.04717 -0.31064 -0.50612 24 2S -0.88082 1.93288 -0.50928 -0.77410 25 3S -0.66003 -1.75077 -0.75042 -1.72907 26 4PX -0.01894 -0.02840 0.01604 0.03327 27 4PY 0.01711 0.00158 -0.00298 0.00935 28 4PZ -0.00314 -0.00505 0.00901 0.00932 29 5PX 1.01426 -0.57320 -0.02180 0.55293 30 5PY -0.08023 -0.20441 -0.37615 0.44162 31 5PZ 0.34048 -0.02563 -0.06506 0.05293 32 6PX -0.26669 -0.06907 0.18417 0.09056 33 6PY -0.16495 -0.35404 -0.78136 1.41297 34 6PZ -0.44143 -0.38794 0.28543 0.32194 35 7D 0 -0.06582 0.02167 -0.00128 -0.00395 36 7D+1 0.05340 0.01775 0.02312 0.00824 37 7D-1 -0.01927 -0.01191 0.00214 -0.00293 38 7D+2 0.03111 -0.00107 -0.00647 0.02033 39 7D-2 -0.02045 -0.01485 0.01722 0.00454 40 8D 0 0.25940 -0.09794 0.00748 0.03230 41 8D+1 -0.20023 -0.07184 -0.09289 -0.05041 42 8D-1 0.06783 0.04854 -0.00567 0.01309 43 8D+2 -0.10671 0.00591 0.03442 -0.13553 44 8D-2 0.05859 0.05775 -0.04924 -0.05017 45 3 Cu 1S -0.42095 1.04865 -0.30905 -0.50577 46 2S -0.84875 1.93533 -0.50612 -0.77357 47 3S -0.62182 -1.76353 -0.75236 -1.73412 48 4PX -0.00502 -0.00706 -0.00169 0.00473 49 4PY 0.01766 0.00267 -0.00376 0.00786 50 4PZ 0.01683 0.02802 -0.01821 -0.03453 51 5PX 0.08407 -0.20715 0.05989 0.16453 52 5PY -0.11907 -0.18619 -0.37165 0.42135 53 5PZ -1.01792 0.54162 0.06654 -0.54684 54 6PX 0.32493 0.34633 -0.16518 -0.30347 55 6PY -0.14148 -0.33267 -0.79546 1.39131 56 6PZ 0.43454 0.23733 -0.25236 -0.28207 57 7D 0 0.06945 0.00370 0.01157 0.02116 58 7D+1 -0.01710 0.02550 0.01755 -0.00471 59 7D-1 0.02870 0.01989 -0.01573 -0.00115 60 7D+2 -0.05192 0.00704 -0.01309 0.00570 61 7D-2 0.00578 0.00641 0.00503 0.00464 62 8D 0 -0.25812 -0.01141 -0.03950 -0.14125 63 8D+1 0.06807 -0.11056 -0.07189 0.03770 64 8D-1 -0.08817 -0.07868 0.04466 0.02878 65 8D+2 0.20925 -0.03479 0.05987 -0.03629 66 8D-2 -0.02397 -0.02796 -0.01446 -0.03267 67 4 Cu 1S -0.40880 -0.13328 -1.12150 -1.17661 68 2S -0.84323 -0.19725 -1.90340 -1.88647 69 3S -1.31628 2.41996 5.38739 0.56482 70 4PX 0.02045 0.00755 -0.04522 -0.05229 71 4PY 0.01483 0.00075 -0.02350 0.03672 72 4PZ 0.00059 -0.04953 -0.05434 -0.02962 73 5PX -1.14014 -0.41488 0.50868 -0.68049 74 5PY 0.31621 0.12328 -0.45363 1.08527 75 5PZ -0.22785 1.12988 0.66147 -0.11114 76 6PX 0.66683 1.12145 0.89852 -0.26350 77 6PY 0.42397 0.47620 -0.09433 -0.38885 78 6PZ -0.98244 -1.30309 1.32471 0.98864 79 7D 0 -0.06337 -0.02650 -0.00644 -0.00765 80 7D+1 0.02777 -0.02046 0.00853 0.00899 81 7D-1 0.00675 0.01604 -0.00776 0.00064 82 7D+2 0.02284 0.04008 0.00845 -0.00248 83 7D-2 0.00293 -0.00741 -0.00328 -0.01004 84 8D 0 0.25607 0.09901 0.01361 0.06568 85 8D+1 -0.11220 0.07332 -0.02896 -0.07551 86 8D-1 -0.00720 -0.06362 0.01721 0.02104 87 8D+2 -0.07656 -0.17171 -0.04337 -0.00049 88 8D-2 -0.00660 0.03352 -0.01180 0.10730 89 5 Cu 1S -0.38447 -0.13749 -1.12031 -1.17022 90 2S -0.79435 -0.20561 -1.90066 -1.87754 91 3S -1.29238 2.40748 5.35799 0.52928 92 4PX 0.00705 0.04789 0.03171 0.00466 93 4PY 0.01410 0.00285 -0.01916 0.03938 94 4PZ -0.01896 0.01316 0.06444 0.05762 95 5PX -0.24488 -1.18877 -0.37598 -0.20527 96 5PY 0.35258 0.08159 -0.50601 1.11080 97 5PZ 1.07745 -0.08117 -0.71136 0.62340 98 6PX 1.10803 1.60642 -0.84252 -0.98338 99 6PY 0.44352 0.49700 -0.16286 -0.44856 100 6PZ -0.21317 -0.51144 -1.34023 -0.13835 101 7D 0 0.04934 0.02242 0.01257 0.00529 102 7D+1 -0.02851 -0.04436 -0.00175 0.00202 103 7D-1 -0.00483 0.00123 0.00658 0.00932 104 7D+2 -0.04293 0.01279 -0.00346 -0.01060 105 7D-2 -0.00861 -0.01897 0.00537 -0.00515 106 8D 0 -0.18773 -0.10118 -0.05312 -0.05725 107 8D+1 0.11062 0.17144 0.00517 -0.00631 108 8D-1 0.00770 -0.01020 0.00117 -0.11011 109 8D+2 0.18460 -0.05951 -0.00381 0.07949 110 8D-2 0.01897 0.07609 -0.01997 0.02846 111 6 Cu 1S 1.36736 0.31084 -1.25073 -0.07142 112 2S 2.70460 0.53904 -2.07089 -0.16463 113 3S -0.27410 -1.44434 3.58488 -0.39670 114 4PX -0.00443 0.01883 0.03009 0.00447 115 4PY 0.02375 -0.03796 0.07081 -0.00621 116 4PZ 0.00213 -0.01097 -0.02181 -0.00265 117 5PX -0.37128 -0.69006 -0.01229 -0.04909 118 5PY -1.67792 0.83388 -0.74415 0.45797 119 5PZ 0.29783 0.41893 0.03307 0.01698 120 6PX -0.22741 0.97260 0.61793 -0.62268 121 6PY 0.82916 -0.44078 -0.81053 -0.65894 122 6PZ 0.12921 -0.61319 -0.37344 0.42898 123 7D 0 0.04296 -0.01228 0.01462 -0.00940 124 7D+1 0.01585 0.04269 0.00792 0.00876 125 7D-1 0.00658 0.01136 0.00322 -0.00240 126 7D+2 0.05876 -0.05797 0.01865 -0.02430 127 7D-2 -0.00274 -0.02013 -0.00242 0.00191 128 8D 0 -0.15890 0.05088 -0.05057 0.05083 129 8D+1 -0.07542 -0.17092 -0.01415 -0.03682 130 8D-1 -0.01880 -0.03983 -0.01015 0.01266 131 8D+2 -0.20080 0.23572 -0.07636 0.12192 132 8D-2 0.00149 0.07230 0.00662 -0.00998 133 7 Cu 1S -0.40351 -1.17840 -0.28039 -0.52409 134 2S -0.71497 -2.20127 -0.48544 -0.76754 135 3S 2.11596 1.06279 -2.21258 -1.46578 136 4PX -0.02020 -0.01315 -0.00514 -0.03249 137 4PY -0.00795 -0.00849 -0.00328 -0.00949 138 4PZ 0.01355 0.00882 0.00339 0.02140 139 5PX 0.06858 -0.87386 -0.00617 -0.39850 140 5PY 0.19280 -0.48059 -0.52853 -0.00357 141 5PZ -0.05213 0.58774 0.02164 0.26064 142 6PX -0.13159 -0.49578 0.07737 -0.26528 143 6PY 0.49825 0.60346 -0.76486 -0.35133 144 6PZ 0.05683 0.29558 -0.02530 0.18130 145 7D 0 0.01306 -0.01525 -0.00572 0.00815 146 7D+1 -0.00391 -0.03353 -0.00712 0.01133 147 7D-1 0.00151 -0.00580 0.01244 -0.00841 148 7D+2 0.02739 0.00247 -0.00190 0.00313 149 7D-2 0.00088 0.00613 -0.01978 0.01416 150 8D 0 -0.04968 0.06595 0.02802 -0.03750 151 8D+1 0.01750 0.15045 0.02399 -0.01863 152 8D-1 0.00138 0.03009 -0.04688 0.05088 153 8D+2 -0.10514 -0.01492 0.02072 -0.04277 154 8D-2 -0.01326 -0.03427 0.07558 -0.08415 155 8 Cu 1S 0.12304 -0.70794 -0.61250 -0.02642 156 2S 0.16828 -1.35551 -1.00104 -0.02478 157 3S -0.74541 0.02547 -1.76748 -1.61359 158 4PX 0.01448 -0.00148 -0.02566 0.00246 159 4PY -0.01504 -0.00325 0.02435 0.00063 160 4PZ -0.00873 0.00110 0.01574 -0.00161 161 5PX -0.37445 -0.62606 0.10760 -0.16932 162 5PY 0.24515 0.84162 0.35054 0.13563 163 5PZ 0.23457 0.37929 -0.07968 0.10615 164 6PX -0.32394 -0.30760 -0.37876 0.15078 165 6PY -0.30791 0.27854 0.66871 0.53367 166 6PZ 0.21354 0.19027 0.21256 -0.10918 167 7D 0 -0.00333 -0.02228 0.00166 0.01025 168 7D+1 -0.05501 -0.03170 0.02544 0.00477 169 7D-1 0.00781 0.00882 -0.00909 -0.00477 170 7D+2 0.04532 -0.00883 -0.02103 0.01301 171 7D-2 -0.01259 -0.01677 0.01386 0.00894 172 8D 0 0.00421 0.09126 0.00291 -0.05031 173 8D+1 0.18320 0.13954 -0.09805 -0.02085 174 8D-1 -0.03269 -0.04058 0.02781 0.02254 175 8D+2 -0.16364 0.02712 0.09632 -0.06620 176 8D-2 0.05037 0.07530 -0.04079 -0.04263 177 9 C 1S -0.00523 -0.00239 0.01182 -0.05301 178 2S -0.12910 -0.16755 0.32248 -1.04306 179 3S 1.86838 0.41149 -0.78867 4.76267 180 4PX 0.03645 -0.06700 0.01331 -0.02890 181 4PY -0.04758 -0.07100 -0.02549 0.15067 182 4PZ -0.02189 0.04581 -0.00779 0.01397 183 5PX -0.07168 0.64336 0.66666 -1.74391 184 5PY -0.36345 0.56406 -1.91233 4.26138 185 5PZ 0.06180 -0.43575 -0.36860 0.99582 186 10 O 1S -0.01268 -0.00023 -0.00097 -0.01146 187 2S 0.53829 -0.02150 0.48502 -0.53661 188 3S -1.30889 0.04733 -1.42971 1.89108 189 4PX -0.01722 0.08443 0.02551 -0.07177 190 4PY -0.01796 0.03316 -0.06195 0.19456 191 4PZ 0.01167 -0.05585 -0.01482 0.04098 192 5PX 0.19075 -0.33998 -0.00568 0.23495 193 5PY -0.29031 -0.15964 -0.01545 -0.51543 194 5PZ -0.11296 0.22568 0.00685 -0.14194 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.99533 2 2S -0.00251 0.27869 3 3S 0.03193 0.03305 0.63792 4 4PX 0.00052 0.00368 0.00755 2.00002 5 4PY -0.00350 -0.00963 0.01328 -0.00501 2.00992 6 4PZ -0.00023 -0.00206 -0.00531 -0.00115 0.00286 7 5PX -0.00847 -0.03040 -0.07825 0.02265 0.01215 8 5PY 0.02665 0.08366 0.31750 0.01013 0.00084 9 5PZ 0.00464 0.01702 0.04035 -0.00065 -0.00717 10 6PX 0.00836 0.00481 0.00948 -0.02166 -0.00136 11 6PY 0.00001 -0.03422 0.05319 -0.00165 -0.00167 12 6PZ -0.00547 -0.00201 -0.00835 0.00144 0.00032 13 7D 0 -0.00132 0.04005 0.08157 -0.00517 0.00990 14 7D+1 -0.00111 0.02089 0.17027 0.00193 0.00228 15 7D-1 0.00029 -0.02492 0.00975 0.00432 -0.00963 16 7D+2 -0.00126 0.04789 -0.01024 -0.01273 0.01390 17 7D-2 -0.00068 0.04462 -0.00247 0.00311 0.01684 18 8D 0 0.00079 0.01161 0.02791 -0.00140 0.00256 19 8D+1 0.00004 0.00418 0.05411 0.00014 0.00061 20 8D-1 -0.00065 -0.00809 0.00143 0.00124 -0.00235 21 8D+2 0.00124 0.01552 -0.00006 -0.00304 0.00358 22 8D-2 0.00113 0.01421 0.00214 0.00030 0.00413 23 2 Cu 1S -0.00241 -0.00640 -0.00222 -0.00312 -0.00319 24 2S -0.00418 0.10353 0.01349 -0.03417 -0.03612 25 3S -0.00538 0.02997 -0.13087 -0.03046 -0.01215 26 4PX 0.00219 0.01709 0.03577 0.00084 -0.00191 27 4PY 0.00034 0.01200 0.02414 0.00284 0.00146 28 4PZ 0.00021 0.00384 -0.00686 0.00050 -0.00070 29 5PX 0.00241 -0.01927 0.02337 0.00206 0.00581 30 5PY 0.00340 -0.02833 0.03098 0.00456 0.00384 31 5PZ 0.00050 -0.00368 0.01710 0.00048 0.00356 32 6PX -0.00008 0.00040 0.03128 0.00155 -0.00269 33 6PY 0.00545 0.01059 0.02630 -0.01397 -0.00099 34 6PZ 0.00074 -0.00414 0.02382 -0.00104 -0.00075 35 7D 0 -0.00024 -0.03644 -0.26676 0.01093 0.01135 36 7D+1 0.00113 0.00787 0.06672 -0.00693 -0.00484 37 7D-1 -0.00035 0.02083 0.00032 -0.00900 -0.00920 38 7D+2 -0.00106 -0.00904 -0.01254 0.00505 -0.00569 39 7D-2 -0.00085 0.05206 0.24783 -0.02612 -0.02296 40 8D 0 -0.00019 -0.01253 -0.09071 0.00238 0.00253 41 8D+1 0.00048 0.00184 0.02152 -0.00139 -0.00110 42 8D-1 -0.00011 0.00606 -0.00126 -0.00273 -0.00259 43 8D+2 -0.00068 -0.00310 -0.00440 0.00332 -0.00216 44 8D-2 -0.00022 0.01589 0.08095 -0.00530 -0.00536 45 3 Cu 1S -0.00241 -0.00640 -0.00231 -0.00100 -0.00308 46 2S -0.00420 0.10342 0.01362 -0.00007 -0.03450 47 3S -0.00546 0.03001 -0.13034 -0.00208 -0.01083 48 4PX 0.00069 0.00309 0.02008 0.00281 -0.00004 49 4PY 0.00026 0.01129 0.02326 0.00132 0.00147 50 4PZ -0.00209 -0.01771 -0.03108 0.00043 0.00204 51 5PX 0.00043 -0.00362 -0.00704 -0.00795 -0.00139 52 5PY 0.00329 -0.02754 0.02940 0.00044 0.00330 53 5PZ -0.00259 0.02034 -0.02983 -0.00411 -0.00702 54 6PX -0.00089 0.00372 -0.01016 0.00600 -0.00018 55 6PY 0.00541 0.01072 0.02428 -0.00211 -0.00028 56 6PZ -0.00050 0.00093 -0.03947 0.00302 0.00296 57 7D 0 -0.00007 0.01218 0.11909 -0.00342 -0.01192 58 7D+1 0.00099 -0.01317 -0.11923 -0.00546 0.00519 59 7D-1 0.00088 -0.05704 -0.23140 0.01029 0.02338 60 7D+2 -0.00126 -0.03187 -0.22039 0.00173 0.00505 61 7D-2 -0.00005 -0.00057 0.08096 0.01088 0.00034 62 8D 0 -0.00016 0.00346 0.03935 -0.00075 -0.00344 63 8D+1 0.00045 -0.00519 -0.04137 -0.00264 0.00142 64 8D-1 0.00021 -0.01740 -0.07519 0.00359 0.00565 65 8D+2 -0.00073 -0.01075 -0.07474 0.00065 0.00053 66 8D-2 -0.00001 -0.00002 0.02741 0.00496 0.00053 67 4 Cu 1S -0.00353 -0.00823 -0.00570 0.00169 -0.00148 68 2S -0.00513 0.07718 -0.00435 0.03374 -0.02223 69 3S -0.00863 -0.08401 -0.19145 0.00924 -0.00013 70 4PX -0.00127 -0.01371 -0.03171 0.00127 0.00329 71 4PY 0.00251 0.02937 0.01332 0.00238 -0.00267 72 4PZ 0.00011 -0.00365 -0.02087 -0.00151 0.00027 73 5PX -0.00401 0.00585 -0.03067 0.00194 -0.00932 74 5PY 0.00491 -0.04231 0.03728 -0.01143 0.01024 75 5PZ -0.00169 -0.00713 -0.02829 0.00177 -0.00018 76 6PX -0.00280 -0.01229 -0.06990 0.00162 0.00470 77 6PY -0.00298 -0.00607 0.02324 0.00156 -0.00036 78 6PZ 0.00095 -0.02862 0.02381 -0.00896 0.00033 79 7D 0 -0.00111 -0.03940 -0.21477 -0.01228 0.00842 80 7D+1 0.00032 0.02280 0.03588 0.00747 -0.00584 81 7D-1 0.00234 0.01637 -0.01534 -0.00530 -0.00015 82 7D+2 -0.00123 -0.02876 -0.06692 -0.01046 0.00060 83 7D-2 0.00177 -0.05362 -0.24882 -0.01175 0.02134 84 8D 0 -0.00029 -0.01259 -0.07375 -0.00331 0.00189 85 8D+1 -0.00001 0.00725 0.01227 0.00195 -0.00163 86 8D-1 0.00075 0.00651 -0.00523 -0.00097 -0.00096 87 8D+2 -0.00030 -0.00947 -0.02174 -0.00405 -0.00033 88 8D-2 0.00094 -0.01514 -0.08120 -0.00119 0.00543 89 5 Cu 1S -0.00350 -0.00819 -0.00579 0.00002 -0.00155 90 2S -0.00510 0.07685 -0.00495 0.00093 -0.02371 91 3S -0.00872 -0.08331 -0.19054 -0.00101 -0.00080 92 4PX -0.00069 -0.00312 0.00574 0.00480 0.00131 93 4PY 0.00253 0.02985 0.01521 0.00294 -0.00276 94 4PZ 0.00099 0.01261 0.03668 0.00059 -0.00294 95 5PX -0.00024 0.01012 0.01224 -0.01087 -0.00442 96 5PY 0.00512 -0.04199 0.03936 -0.00585 0.01081 97 5PZ 0.00416 -0.00043 0.03780 -0.00274 0.00810 98 6PX -0.00187 0.02119 -0.04964 0.01247 0.00176 99 6PY -0.00302 -0.00443 0.02334 0.01168 0.00000 100 6PZ 0.00231 0.02280 0.05219 -0.00331 -0.00456 101 7D 0 -0.00019 0.00051 0.01041 0.00031 -0.00379 102 7D+1 0.00009 0.00122 -0.09146 0.00176 0.00147 103 7D-1 -0.00264 0.03974 0.22145 -0.00044 -0.01982 104 7D+2 -0.00144 -0.05304 -0.21212 -0.00576 0.00949 105 7D-2 -0.00150 -0.03984 -0.10374 0.00979 0.00989 106 8D 0 -0.00006 0.00014 0.00472 0.00020 -0.00133 107 8D+1 -0.00004 0.00055 -0.03186 0.00125 0.00026 108 8D-1 -0.00120 0.01035 0.07223 -0.00012 -0.00466 109 8D+2 -0.00030 -0.01697 -0.07202 -0.00224 0.00196 110 8D-2 -0.00033 -0.01308 -0.03391 0.00422 0.00340 111 6 Cu 1S 0.00226 -0.00122 -0.01037 -0.00038 0.00259 112 2S -0.00004 -0.04244 -0.02538 -0.01732 -0.00375 113 3S -0.00281 -0.02523 0.02044 -0.01099 0.00640 114 4PX -0.00069 -0.01038 -0.00827 0.00275 0.00234 115 4PY -0.00225 0.01303 -0.00070 -0.00025 -0.00544 116 4PZ 0.00052 0.00629 0.00545 0.00149 -0.00118 117 5PX -0.00050 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0.01463 -0.06793 0.01309 -0.04771 0.00255 69 3S 0.00523 0.08708 -0.12259 -0.01762 0.01478 70 4PX -0.00099 0.00946 -0.02656 0.00817 0.00749 71 4PY -0.00188 -0.01883 0.01542 0.00020 0.00885 72 4PZ 0.00453 0.01259 -0.01386 -0.01403 -0.00494 73 5PX 0.00307 0.01809 -0.00681 -0.00513 -0.00582 74 5PY 0.00050 0.01486 0.00620 -0.00415 0.00900 75 5PZ -0.01159 0.01409 -0.02030 0.02165 -0.00134 76 6PX -0.00790 0.03412 -0.02809 -0.00362 -0.01518 77 6PY -0.01193 0.00130 0.02575 0.00446 -0.03118 78 6PZ 0.00766 0.00264 -0.00848 0.02616 0.01606 79 7D 0 -0.00312 0.08830 -0.08882 -0.01383 -0.04199 80 7D+1 -0.00046 -0.01433 0.00674 -0.03296 0.00898 81 7D-1 0.00763 0.00847 -0.03463 -0.02045 -0.00354 82 7D+2 -0.00065 0.05322 -0.03062 0.02975 0.00663 83 7D-2 -0.01065 0.08201 -0.17385 0.02633 0.01817 84 8D 0 -0.00092 0.03001 -0.02978 -0.00493 -0.01485 85 8D+1 -0.00110 -0.00478 0.00315 -0.01144 0.00281 86 8D-1 0.00388 0.00263 -0.01124 -0.00623 -0.00173 87 8D+2 -0.00007 0.01636 -0.00920 0.01072 0.00244 88 8D-2 -0.00268 0.02691 -0.05538 0.00916 0.00661 89 5 Cu 1S -0.00177 0.00103 -0.00306 -0.00407 0.00047 90 2S -0.03570 0.01583 0.01668 0.08066 -0.02236 91 3S -0.01080 0.05511 -0.12375 -0.06623 0.00412 92 4PX 0.00010 -0.01762 0.00089 -0.00014 0.01940 93 4PY -0.00125 -0.00898 0.01730 0.01698 0.00152 94 4PZ 0.00106 -0.00443 0.02946 0.01117 -0.00103 95 5PX -0.00416 0.01701 0.01668 0.01352 -0.00750 96 5PY 0.00972 0.00990 0.00712 -0.01077 0.00321 97 5PZ 0.00074 -0.00624 0.01510 0.02182 0.00525 98 6PX -0.00408 0.02782 -0.00332 0.00017 -0.03037 99 6PY 0.00305 -0.00371 0.02620 -0.00272 -0.00876 100 6PZ -0.00356 -0.00693 0.02864 0.03106 0.00518 101 7D 0 0.00096 0.00092 -0.00980 -0.01339 0.01836 102 7D+1 0.00006 0.05221 -0.04315 -0.00647 -0.03530 103 7D-1 -0.01267 -0.01982 0.16939 0.06438 0.00045 104 7D+2 0.01704 0.02694 -0.09332 -0.09626 -0.01972 105 7D-2 0.00512 -0.01099 -0.04841 -0.03954 0.02620 106 8D 0 0.00116 -0.00059 -0.00172 -0.00362 0.00617 107 8D+1 -0.00013 0.01846 -0.01421 -0.00264 -0.01236 108 8D-1 -0.00120 -0.00587 0.05412 0.02143 -0.00013 109 8D+2 0.00501 0.00840 -0.03092 -0.03190 -0.00702 110 8D-2 0.00167 -0.00332 -0.01533 -0.01307 0.00910 111 6 Cu 1S 0.00016 0.00016 -0.00993 0.00023 0.00121 112 2S 0.01135 0.05643 -0.05555 -0.03473 -0.02115 113 3S 0.00699 -0.00183 -0.06474 0.00338 0.05038 114 4PX 0.00141 -0.00307 -0.01247 -0.00620 0.01506 115 4PY 0.00050 0.00496 0.01543 -0.00417 -0.00334 116 4PZ 0.00410 -0.00678 0.00719 -0.00907 -0.00331 117 5PX -0.00463 0.01232 0.02306 0.01442 -0.02688 118 5PY -0.00264 0.00374 0.02517 -0.00210 0.00511 119 5PZ -0.00811 0.01508 -0.01470 0.02632 0.00799 120 6PX -0.00195 -0.00066 0.01796 0.00498 -0.03364 121 6PY 0.00234 0.01400 -0.02792 -0.00792 -0.00698 122 6PZ 0.00565 0.00505 -0.01052 0.00495 0.01650 123 7D 0 -0.00023 -0.00697 0.02031 -0.00713 0.01849 124 7D+1 -0.00170 -0.01208 0.00871 0.01044 0.04970 125 7D-1 -0.00491 0.00208 0.01838 0.05098 0.00321 126 7D+2 -0.00107 0.00738 0.03030 -0.00287 0.01674 127 7D-2 -0.00126 0.04945 -0.02214 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-0.00035 -0.00084 -0.00007 -0.00077 24 2S -0.00371 0.00865 -0.03317 0.00975 0.01597 25 3S -0.01613 0.01368 -0.17778 0.02639 0.02950 26 4PX 0.00357 -0.00027 -0.00860 0.00494 0.00746 27 4PY 0.00866 -0.01073 -0.00779 0.00717 0.00178 28 4PZ -0.00096 0.00958 -0.00705 -0.00973 -0.00540 29 5PX 0.00105 -0.00479 0.04956 -0.01716 -0.02520 30 5PY 0.00290 0.00554 0.03265 -0.02548 -0.00968 31 5PZ 0.00387 -0.00975 0.03250 0.02497 -0.00931 32 6PX 0.00390 -0.00225 0.02916 -0.00083 0.00276 33 6PY -0.00563 -0.01555 -0.00543 -0.00428 -0.01037 34 6PZ 0.00359 -0.00442 -0.01272 0.00849 -0.00537 35 7D 0 -0.03370 0.03355 -0.01772 0.01919 0.01168 36 7D+1 0.00747 -0.00711 0.01721 0.01947 0.03029 37 7D-1 0.00722 -0.05921 0.00468 0.02444 0.00972 38 7D+2 -0.01879 0.00483 0.00387 0.00271 -0.01630 39 7D-2 -0.01957 0.02605 0.00341 -0.01253 -0.00686 40 8D 0 -0.01150 0.01144 -0.00495 0.00477 0.00271 41 8D+1 0.00243 -0.00244 0.00252 0.00344 0.00836 42 8D-1 0.00240 -0.02003 -0.00148 0.00197 0.00071 43 8D+2 -0.00611 0.00183 0.00043 -0.00062 -0.00381 44 8D-2 -0.00631 0.00877 0.00157 -0.00226 -0.00097 45 3 Cu 1S 0.00075 -0.00044 0.00161 -0.00143 0.00129 46 2S -0.00239 0.04662 0.02405 -0.01751 -0.02582 47 3S -0.01568 0.02582 0.11269 -0.11436 -0.12173 48 4PX 0.00257 0.00700 0.00197 0.01187 -0.00371 49 4PY 0.00927 0.00976 0.01787 -0.00459 -0.01413 50 4PZ -0.00299 0.00550 -0.00098 0.00405 0.01938 51 5PX -0.00350 -0.00188 -0.00634 -0.03179 0.01298 52 5PY 0.00242 -0.00158 -0.06461 0.01994 0.03712 53 5PZ -0.00292 0.00104 0.02702 -0.03192 -0.08795 54 6PX -0.00137 0.00797 -0.02190 0.01484 0.01155 55 6PY -0.00625 -0.02767 -0.01106 -0.00097 -0.02673 56 6PZ -0.00494 -0.00052 0.01689 -0.02164 -0.00832 57 7D 0 -0.00022 0.02443 0.02824 0.00416 0.01210 58 7D+1 -0.00949 0.00954 0.00412 0.02510 -0.00924 59 7D-1 0.01347 0.01962 0.02618 -0.01060 -0.02841 60 7D+2 -0.03751 0.03489 0.03694 -0.01835 0.00101 61 7D-2 -0.01751 0.05783 -0.00740 -0.02466 0.00347 62 8D 0 0.00008 0.00808 0.00425 -0.00004 0.00152 63 8D+1 -0.00345 0.00269 0.00147 0.00462 -0.00247 64 8D-1 0.00429 0.00640 0.00735 -0.00207 -0.01036 65 8D+2 -0.01259 0.01167 0.00776 -0.00440 -0.00136 66 8D-2 -0.00576 0.01986 -0.00028 -0.00146 0.00123 67 4 Cu 1S -0.00053 0.00072 -0.00085 0.00209 -0.00003 68 2S -0.00153 0.02569 -0.03653 0.03505 0.00043 69 3S -0.03782 0.00274 -0.09872 0.07510 -0.01736 70 4PX -0.00168 -0.00617 0.00554 -0.00354 0.00547 71 4PY 0.00465 0.00264 -0.01075 0.00809 -0.00268 72 4PZ -0.00553 0.01698 0.00561 0.00636 -0.00440 73 5PX -0.00748 0.00629 -0.03058 0.01440 -0.01646 74 5PY -0.00134 0.00041 0.02296 -0.05866 0.01489 75 5PZ -0.00399 -0.00558 -0.01363 -0.01349 -0.01587 76 6PX -0.01066 0.01196 -0.02706 -0.00468 0.02539 77 6PY 0.00259 -0.00524 -0.02472 0.00445 -0.05407 78 6PZ 0.00382 -0.02152 0.02194 0.01019 -0.04394 79 7D 0 -0.03080 0.02598 -0.01296 0.01716 -0.01901 80 7D+1 -0.02028 0.00913 0.01457 0.00715 -0.02537 81 7D-1 0.00471 0.02769 -0.02702 -0.02177 0.01530 82 7D+2 -0.01815 -0.01307 0.00317 0.00880 0.00363 83 7D-2 0.00273 -0.00393 0.00545 0.01329 -0.01170 84 8D 0 -0.01063 0.00905 -0.00474 0.00361 -0.00551 85 8D+1 -0.00666 0.00318 0.00253 -0.00023 -0.00722 86 8D-1 0.00107 0.00931 -0.00677 -0.00504 0.00276 87 8D+2 -0.00588 -0.00424 0.00019 0.00045 0.00013 88 8D-2 0.00088 -0.00150 0.00067 0.00222 -0.00325 89 5 Cu 1S -0.00067 -0.00278 0.00284 0.00026 -0.00128 90 2S -0.00291 -0.01268 0.02748 0.00043 0.03844 91 3S -0.03827 -0.01218 0.09211 -0.02931 0.13387 92 4PX 0.00487 0.00047 -0.00066 -0.00786 -0.00447 93 4PY 0.00458 -0.00915 0.00601 -0.00199 0.01888 94 4PZ 0.00378 0.00519 -0.00674 -0.00065 0.01509 95 5PX 0.00031 -0.00191 0.01240 0.01272 0.01111 96 5PY -0.00122 -0.00851 -0.04753 -0.01724 -0.06644 97 5PZ 0.00850 -0.00407 0.00299 0.01444 -0.07263 98 6PX -0.00833 0.00881 0.02882 -0.03736 -0.02537 99 6PY 0.00384 0.03020 0.02963 -0.03003 0.08316 100 6PZ 0.00780 -0.00779 -0.02385 0.02093 -0.00924 101 7D 0 -0.01805 -0.01623 0.03271 -0.00304 0.00012 102 7D+1 -0.02685 0.01110 0.00239 0.00790 0.00477 103 7D-1 -0.00702 0.01721 0.00578 0.00016 -0.02825 104 7D+2 -0.02421 0.02428 0.03163 -0.01056 0.00229 105 7D-2 -0.00488 0.00292 0.01045 0.03343 0.00162 106 8D 0 -0.00577 -0.00572 0.00487 -0.00200 0.00065 107 8D+1 -0.00920 0.00431 0.00102 -0.00015 0.00124 108 8D-1 -0.00212 0.00594 0.00227 0.00061 -0.00938 109 8D+2 -0.00830 0.00839 0.00580 -0.00288 0.00062 110 8D-2 -0.00122 0.00039 0.00244 0.00734 0.00088 111 6 Cu 1S 0.00032 -0.00080 0.00195 -0.00111 0.00038 112 2S 0.00285 0.01364 0.00245 -0.00775 -0.00258 113 3S 0.04281 -0.03432 0.06319 0.04573 -0.01069 114 4PX -0.00112 -0.00330 0.00240 0.00209 -0.00177 115 4PY -0.00098 0.00251 -0.00492 0.00082 0.00170 116 4PZ 0.00110 0.01194 -0.00281 -0.00062 0.00016 117 5PX -0.00372 0.00833 -0.00563 -0.00574 0.00608 118 5PY -0.01055 -0.00343 -0.00041 -0.01559 -0.00296 119 5PZ 0.00227 -0.01960 0.01076 0.00167 -0.02529 120 6PX 0.00249 0.01608 0.00820 0.02505 0.00898 121 6PY -0.00501 0.00452 -0.03195 -0.02004 -0.00523 122 6PZ -0.00172 -0.01919 -0.02919 -0.00174 -0.02834 123 7D 0 0.01019 -0.03456 -0.00654 -0.00268 -0.00205 124 7D+1 0.01212 -0.02107 0.00145 -0.01105 -0.00232 125 7D-1 0.01035 -0.00507 -0.00314 0.00376 0.02177 126 7D+2 0.00951 0.00170 -0.00762 0.00302 -0.00111 127 7D-2 -0.01428 0.00129 0.00236 -0.00708 -0.00049 128 8D 0 0.00364 -0.01215 -0.00099 -0.00074 -0.00014 129 8D+1 0.00431 -0.00762 0.00071 -0.00386 -0.00043 130 8D-1 0.00337 -0.00143 -0.00153 0.00107 0.01027 131 8D+2 0.00336 0.00088 0.00030 0.00088 0.00040 132 8D-2 -0.00459 -0.00008 0.00060 -0.00171 0.00001 133 7 Cu 1S -0.00038 0.00013 0.00052 -0.00020 -0.00189 134 2S 0.00218 -0.01125 -0.01448 -0.04523 -0.00205 135 3S 0.00047 -0.02298 -0.05585 -0.19332 -0.03540 136 4PX -0.00735 0.00692 -0.00521 0.02277 -0.00330 137 4PY 0.01387 0.00073 0.00107 -0.00542 -0.00843 138 4PZ 0.00477 0.00876 -0.01278 -0.00636 0.00265 139 5PX -0.00504 -0.00372 0.00748 -0.09058 -0.00580 140 5PY 0.00189 -0.00009 -0.00053 0.01193 0.02218 141 5PZ 0.00305 -0.00216 0.03938 0.03651 -0.01164 142 6PX 0.00618 -0.00722 -0.00983 -0.01351 -0.01009 143 6PY -0.01174 0.01348 0.01433 -0.01805 0.00111 144 6PZ -0.00360 0.00384 0.00728 0.00844 0.01444 145 7D 0 0.01541 -0.04991 0.02843 -0.02477 -0.00021 146 7D+1 0.02194 0.01474 -0.02454 -0.01657 -0.00028 147 7D-1 -0.00579 -0.02484 -0.00773 0.00708 0.00708 148 7D+2 0.00888 -0.02827 -0.02046 0.01968 -0.01079 149 7D-2 0.00956 -0.02065 0.00553 -0.00779 -0.03603 150 8D 0 0.00546 -0.01690 0.00443 -0.00435 0.00086 151 8D+1 0.00731 0.00524 -0.00355 -0.00595 0.00026 152 8D-1 -0.00188 -0.00828 -0.00409 0.00378 0.00118 153 8D+2 0.00352 -0.00980 -0.00341 0.00543 -0.00191 154 8D-2 0.00318 -0.00681 -0.00021 -0.00247 -0.00737 155 8 Cu 1S -0.00062 0.00070 0.00137 0.00038 -0.00127 156 2S -0.00575 -0.00348 0.02798 -0.00222 -0.02527 157 3S 0.00064 0.03457 0.03995 0.05336 -0.00942 158 4PX 0.00556 -0.00738 -0.00089 0.00016 0.00127 159 4PY 0.00084 0.00442 -0.00179 -0.00027 0.00114 160 4PZ -0.00375 0.00220 -0.00036 0.00026 0.00202 161 5PX -0.00070 0.00586 0.00705 0.00291 0.00181 162 5PY -0.00264 -0.00675 -0.00688 -0.01898 0.00028 163 5PZ 0.00032 -0.00942 0.00363 -0.00517 -0.00593 164 6PX 0.00002 0.00202 0.00633 0.01573 -0.01983 165 6PY -0.00406 -0.00301 0.01613 0.00925 -0.00007 166 6PZ -0.00007 -0.00782 -0.00580 -0.00772 -0.03336 167 7D 0 0.01560 0.04651 -0.00342 -0.00201 0.00638 168 7D+1 -0.00434 0.00181 -0.00121 0.00185 -0.00182 169 7D-1 0.00491 -0.01919 0.01010 -0.00465 -0.00043 170 7D+2 0.02763 -0.03700 -0.00465 -0.00475 0.00453 171 7D-2 -0.00552 0.00098 -0.00084 -0.00111 0.00318 172 8D 0 0.00545 0.01532 -0.00162 -0.00098 0.00284 173 8D+1 -0.00127 0.00061 -0.00092 0.00078 -0.00005 174 8D-1 0.00156 -0.00645 0.00336 -0.00120 0.00008 175 8D+2 0.00947 -0.01300 -0.00193 -0.00224 0.00279 176 8D-2 -0.00167 0.00053 -0.00168 -0.00035 0.00218 177 9 C 1S 0.02267 -0.00227 0.00091 0.00075 -0.00025 178 2S -0.03609 0.01169 0.00172 0.00302 0.00128 179 3S -0.06021 -0.00676 0.04950 -0.00995 -0.05611 180 4PX 0.05075 0.00434 0.00661 -0.02671 -0.02658 181 4PY -0.07342 -0.05955 -0.00628 -0.02327 0.03097 182 4PZ -0.02854 0.04948 -0.04986 0.04945 -0.14705 183 5PX 0.00454 -0.00184 -0.00010 -0.01149 -0.00397 184 5PY -0.00139 -0.00132 0.01094 -0.00833 0.00487 185 5PZ -0.00283 0.00299 -0.02418 0.02366 -0.07431 186 10 O 1S 0.02150 0.01603 0.00404 0.00100 -0.00286 187 2S -0.03869 -0.03031 -0.01015 -0.00299 0.00676 188 3S -0.05400 -0.04935 -0.03422 -0.00532 0.02666 189 4PX 0.01468 -0.04080 0.00385 0.02678 0.01626 190 4PY 0.09897 0.03712 -0.02226 0.01393 -0.00920 191 4PZ -0.00908 0.14221 0.04180 -0.04740 0.13858 192 5PX 0.00953 -0.01151 0.00415 0.01926 0.00810 193 5PY 0.02720 0.00292 -0.02180 0.01041 -0.00120 194 5PZ -0.00547 0.05627 0.02766 -0.03308 0.09942 16 17 18 19 20 16 7D+2 1.48025 17 7D-2 0.02101 1.46881 18 8D 0 0.00061 0.00022 0.14927 19 8D+1 -0.00018 -0.00008 -0.00053 0.14920 20 8D-1 -0.00015 -0.00322 0.00003 -0.00117 0.15192 21 8D+2 0.47484 0.00302 0.00197 -0.00164 -0.00066 22 8D-2 0.00321 0.47409 0.00153 0.00078 -0.00184 23 2 Cu 1S 0.00211 -0.00094 -0.00022 0.00018 -0.00060 24 2S 0.01018 0.02187 -0.01234 0.00189 0.00428 25 3S 0.05619 0.12088 -0.05997 0.00893 0.00731 26 4PX -0.00784 0.01674 -0.00158 0.00043 0.00207 27 4PY 0.01388 0.01688 -0.00090 0.00078 -0.00031 28 4PZ 0.00271 0.00598 -0.00198 -0.00386 -0.00203 29 5PX 0.00703 -0.08050 0.01667 -0.00541 -0.00756 30 5PY -0.05193 -0.04504 0.01022 -0.00779 -0.00299 31 5PZ -0.01141 -0.01842 0.00979 0.00847 -0.00393 32 6PX -0.02078 -0.01628 0.00920 -0.00072 0.00093 33 6PY -0.01633 0.03223 -0.00089 -0.00135 -0.00421 34 6PZ 0.00593 0.00927 -0.00463 0.00300 -0.00205 35 7D 0 0.00672 0.00565 -0.00347 0.00378 0.00292 36 7D+1 0.00024 -0.01126 0.00147 0.00190 0.00609 37 7D-1 -0.01918 -0.01324 -0.00183 -0.00001 -0.00024 38 7D+2 0.05809 0.00033 0.00214 -0.00138 -0.00526 39 7D-2 -0.01783 -0.02987 0.00019 -0.00160 -0.00164 40 8D 0 0.00152 0.00253 -0.00081 0.00078 0.00063 41 8D+1 -0.00061 -0.00267 -0.00057 -0.00031 0.00147 42 8D-1 -0.00461 -0.00376 -0.00155 -0.00197 -0.00088 43 8D+2 0.01117 0.00201 0.00032 -0.00093 -0.00123 44 8D-2 -0.00512 -0.01105 0.00018 0.00009 -0.00009 45 3 Cu 1S 0.00057 0.00030 0.00081 -0.00039 0.00036 46 2S -0.02021 -0.00780 0.00852 -0.00836 -0.00488 47 3S -0.10104 0.01058 0.03716 -0.03840 -0.03768 48 4PX -0.00464 -0.00665 0.00043 0.00424 -0.00050 49 4PY 0.00057 0.00469 0.00416 -0.00159 -0.00014 50 4PZ 0.01075 -0.00235 0.00145 0.00135 0.00316 51 5PX 0.01152 -0.00536 -0.00221 -0.00998 0.00401 52 5PY -0.00023 -0.00824 -0.02006 0.00629 0.01203 53 5PZ -0.04182 0.00473 0.00812 -0.01047 -0.02835 54 6PX 0.01249 -0.01080 -0.00785 0.00496 0.00390 55 6PY -0.01171 0.02174 -0.00304 -0.00006 -0.01007 56 6PZ -0.00407 0.00256 0.00584 -0.00669 -0.00263 57 7D 0 0.03233 -0.00652 0.00193 -0.00021 0.00077 58 7D+1 -0.01853 -0.03342 0.00087 0.00318 -0.00267 59 7D-1 0.01293 0.01038 0.00586 -0.00069 -0.00581 60 7D+2 0.00512 0.01301 0.00614 -0.00312 -0.00009 61 7D-2 0.01275 0.00960 0.00196 -0.00065 0.00091 62 8D 0 0.00617 -0.00210 -0.00107 -0.00054 -0.00056 63 8D+1 -0.00500 -0.00864 0.00037 -0.00009 -0.00073 64 8D-1 0.00338 0.00402 0.00153 0.00022 -0.00223 65 8D+2 0.00030 0.00429 0.00062 -0.00049 -0.00060 66 8D-2 0.00338 0.00055 0.00135 0.00193 0.00030 67 4 Cu 1S 0.00161 0.00166 -0.00015 0.00074 -0.00002 68 2S -0.00191 -0.04201 -0.01232 0.01047 0.00216 69 3S 0.03981 -0.13607 -0.03412 0.02583 -0.00562 70 4PX 0.01119 0.01632 0.00056 -0.00088 0.00157 71 4PY -0.00013 -0.01892 -0.00214 0.00224 0.00021 72 4PZ 0.00022 0.00573 0.00225 0.00272 -0.00196 73 5PX -0.01061 -0.07405 -0.01080 0.00448 -0.00470 74 5PY -0.01316 0.05948 0.00759 -0.01910 0.00493 75 5PZ -0.00484 -0.01917 -0.00536 -0.00352 -0.00627 76 6PX 0.03946 -0.00426 -0.00943 -0.00113 0.00813 77 6PY 0.03734 -0.06668 -0.00884 0.00102 -0.01754 78 6PZ -0.02415 -0.00678 0.00770 0.00351 -0.01510 79 7D 0 0.00420 0.00499 -0.00329 0.00366 -0.00490 80 7D+1 0.01419 0.01225 0.00142 -0.00073 -0.00602 81 7D-1 -0.00048 -0.02031 -0.00531 -0.00277 0.00202 82 7D+2 0.05059 0.00559 0.00024 -0.00055 0.00099 83 7D-2 -0.00426 -0.02333 0.00152 0.00330 -0.00203 84 8D 0 0.00061 0.00156 -0.00122 0.00055 -0.00136 85 8D+1 0.00358 0.00300 -0.00029 -0.00105 -0.00163 86 8D-1 -0.00100 -0.00524 -0.00111 -0.00022 -0.00008 87 8D+2 0.00894 0.00097 -0.00025 -0.00093 -0.00004 88 8D-2 -0.00152 -0.00847 0.00012 0.00037 -0.00045 89 5 Cu 1S -0.00044 0.00070 0.00117 0.00010 -0.00080 90 2S -0.04095 -0.01964 0.00647 0.00043 0.01096 91 3S -0.07948 -0.04524 0.03119 -0.00980 0.04386 92 4PX 0.00394 -0.00509 -0.00004 -0.00361 -0.00093 93 4PY -0.01174 -0.00628 0.00246 -0.00042 0.00297 94 4PZ -0.01144 -0.00448 -0.00253 0.00002 0.00317 95 5PX -0.00720 -0.01255 0.00426 0.00348 0.00355 96 5PY 0.03431 0.01170 -0.01516 -0.00569 -0.02217 97 5PZ 0.03496 0.01307 0.00053 0.00534 -0.02386 98 6PX 0.00775 -0.04610 0.01044 -0.01309 -0.00755 99 6PY -0.00308 0.02000 0.00933 -0.01051 0.02838 100 6PZ -0.00387 0.00728 -0.00885 0.00720 -0.00365 101 7D 0 0.03286 0.01353 0.00265 -0.00211 -0.00083 102 7D+1 -0.01101 0.03017 0.00058 0.00042 0.00162 103 7D-1 0.01113 0.01053 -0.00024 -0.00094 -0.00703 104 7D+2 -0.00010 0.00073 0.00512 -0.00176 -0.00154 105 7D-2 0.00756 0.02431 0.00159 0.00582 -0.00043 106 8D 0 0.00694 0.00390 -0.00102 -0.00101 -0.00012 107 8D+1 -0.00284 0.00835 0.00029 -0.00076 0.00048 108 8D-1 0.00325 0.00315 0.00007 -0.00011 -0.00233 109 8D+2 -0.00201 0.00071 0.00018 -0.00037 -0.00057 110 8D-2 0.00229 0.00499 0.00021 0.00073 -0.00003 111 6 Cu 1S 0.00440 -0.00024 0.00081 -0.00050 0.00034 112 2S 0.01086 0.00433 0.00078 -0.00281 0.00053 113 3S 0.06764 0.02694 0.01949 0.01421 -0.00259 114 4PX 0.00396 0.00229 0.00089 0.00078 -0.00051 115 4PY -0.00894 -0.00347 -0.00298 0.00030 0.00022 116 4PZ -0.00142 -0.00193 -0.00058 -0.00050 0.00094 117 5PX -0.01073 -0.03218 -0.00162 -0.00144 0.00192 118 5PY 0.01229 0.00344 0.00025 -0.00487 -0.00156 119 5PZ 0.00388 0.00663 0.00239 0.00080 -0.00925 120 6PX 0.02611 -0.03326 0.00266 0.00906 0.00374 121 6PY -0.03594 0.00213 -0.01151 -0.00706 -0.00164 122 6PZ 0.00021 0.00783 -0.01026 -0.00072 -0.00981 123 7D 0 -0.00388 0.00144 -0.00002 -0.00051 -0.00047 124 7D+1 0.00947 0.00255 0.00034 -0.00344 -0.00018 125 7D-1 -0.00750 -0.00064 -0.00147 0.00155 0.00956 126 7D+2 -0.01888 -0.00143 0.00116 0.00154 -0.00046 127 7D-2 0.00939 0.02284 -0.00016 -0.00194 0.00039 128 8D 0 0.00163 -0.00029 0.00050 -0.00018 0.00003 129 8D+1 0.00321 0.00020 0.00013 -0.00124 0.00003 130 8D-1 -0.00179 -0.00011 -0.00060 0.00045 0.00417 131 8D+2 -0.00182 -0.00140 0.00139 0.00049 0.00011 132 8D-2 0.00289 0.01042 -0.00013 -0.00045 0.00018 133 7 Cu 1S 0.00085 0.00300 0.00040 -0.00043 -0.00055 134 2S 0.01483 0.00138 -0.00598 -0.01473 -0.00106 135 3S 0.07196 0.04710 -0.01810 -0.06435 -0.01137 136 4PX -0.00930 0.00573 -0.00164 0.00282 0.00003 137 4PY 0.00674 0.01325 0.00037 0.00000 -0.00337 138 4PZ 0.01510 -0.00336 -0.00408 0.00079 0.00000 139 5PX 0.03857 -0.00781 0.00204 -0.02948 -0.00194 140 5PY -0.01175 -0.03516 -0.00054 0.00313 0.00709 141 5PZ -0.04914 -0.00511 0.01200 0.01250 -0.00452 142 6PX -0.00859 0.02163 -0.00341 -0.00452 -0.00338 143 6PY 0.04068 0.00153 0.00498 -0.00612 0.00046 144 6PZ 0.00283 -0.00899 0.00274 0.00270 0.00494 145 7D 0 -0.02094 0.00925 0.00340 -0.00248 0.00025 146 7D+1 0.01914 -0.00440 -0.00325 -0.00333 -0.00054 147 7D-1 -0.01105 -0.03582 -0.00489 0.00161 0.00122 148 7D+2 -0.00146 0.01214 -0.00125 0.00386 -0.00197 149 7D-2 0.02137 0.04067 0.00148 0.00078 -0.00701 150 8D 0 -0.00309 0.00139 -0.00046 0.00039 0.00035 151 8D+1 0.00632 -0.00170 0.00042 -0.00123 -0.00007 152 8D-1 -0.00198 -0.00733 -0.00206 0.00101 0.00001 153 8D+2 -0.00300 0.00152 0.00065 0.00088 -0.00008 154 8D-2 0.00700 0.00808 -0.00018 0.00023 -0.00082 155 8 Cu 1S 0.00189 0.00217 0.00041 0.00012 -0.00035 156 2S 0.04760 0.04344 0.00962 0.00137 -0.00885 157 3S 0.02111 0.02068 0.01531 0.02007 -0.00277 158 4PX -0.00059 0.00088 -0.00039 -0.00004 0.00057 159 4PY -0.00267 -0.00187 -0.00011 0.00004 0.00009 160 4PZ 0.00084 0.00140 0.00019 -0.00001 0.00104 161 5PX 0.00029 -0.00718 0.00279 0.00156 0.00084 162 5PY 0.00433 -0.00163 -0.00277 -0.00697 0.00030 163 5PZ -0.00459 0.00137 0.00055 -0.00188 -0.00217 164 6PX 0.00050 -0.01491 0.00240 0.00538 -0.00666 165 6PY 0.01968 0.00008 0.00576 0.00359 -0.00019 166 6PZ 0.00261 -0.02040 -0.00197 -0.00277 -0.01097 167 7D 0 -0.00337 -0.00408 -0.00151 -0.00096 0.00218 168 7D+1 -0.00291 -0.00073 0.00033 0.00096 -0.00095 169 7D-1 0.00213 0.00294 0.00266 -0.00046 -0.00005 170 7D+2 -0.00195 -0.01125 -0.00189 -0.00283 0.00233 171 7D-2 -0.01267 -0.00496 -0.00249 -0.00048 0.00189 172 8D 0 -0.00171 -0.00306 -0.00068 -0.00042 0.00098 173 8D+1 -0.00198 -0.00099 -0.00004 0.00034 -0.00011 174 8D-1 0.00194 0.00204 0.00091 -0.00001 0.00004 175 8D+2 -0.00063 -0.00556 -0.00073 -0.00116 0.00122 176 8D-2 -0.00553 -0.00268 -0.00132 -0.00021 0.00100 177 9 C 1S 0.00086 0.00055 0.00277 0.00080 -0.00191 178 2S 0.00041 -0.00168 -0.00668 -0.00081 0.00534 179 3S 0.08834 0.09430 0.01398 -0.00393 -0.01736 180 4PX 0.10550 -0.11578 -0.00127 -0.00886 -0.00566 181 4PY 0.01720 -0.05689 0.00665 -0.00574 0.00287 182 4PZ -0.03286 -0.02752 -0.01341 0.01553 -0.04623 183 5PX 0.04706 -0.06781 0.00029 -0.00354 -0.00144 184 5PY 0.02856 -0.00920 0.00220 -0.00308 0.00252 185 5PZ -0.01300 -0.00452 -0.00819 0.00767 -0.02387 186 10 O 1S 0.00580 0.00500 0.00465 0.00106 -0.00334 187 2S -0.01417 -0.01193 -0.01025 -0.00248 0.00730 188 3S -0.05169 -0.04614 -0.01261 -0.00213 0.00986 189 4PX -0.08447 0.11902 0.00535 0.01039 0.00332 190 4PY -0.05580 0.01844 -0.01894 0.00321 0.00468 191 4PZ 0.02260 0.01735 0.01441 -0.01827 0.05213 192 5PX -0.05632 0.08918 0.00186 0.00672 0.00265 193 5PY -0.04966 0.00371 -0.00835 0.00355 0.00014 194 5PZ 0.01482 0.00894 0.01009 -0.01187 0.03475 21 22 23 24 25 21 8D+2 0.15334 22 8D-2 0.00034 0.15374 23 2 Cu 1S 0.00092 -0.00005 2.00966 24 2S 0.00528 0.00364 0.01475 0.37720 25 3S 0.01812 0.03815 0.01247 0.19018 0.40261 26 4PX -0.00303 0.00220 0.00779 0.04248 -0.08529 27 4PY 0.00458 0.00081 0.00042 -0.00077 0.00060 28 4PZ 0.00105 0.00158 0.00073 -0.00057 -0.03023 29 5PX 0.00300 -0.02603 -0.00445 -0.05164 -0.12456 30 5PY -0.01612 -0.01458 -0.00010 0.00803 0.01043 31 5PZ -0.00378 -0.00571 -0.00149 0.00567 -0.00303 32 6PX -0.00732 -0.00543 -0.00344 0.02120 -0.03906 33 6PY -0.00442 0.01248 0.00093 -0.02563 -0.00568 34 6PZ 0.00221 0.00328 0.00199 -0.00714 0.01907 35 7D 0 0.00188 0.00125 0.00101 0.00406 0.10939 36 7D+1 -0.00156 -0.00093 0.00144 0.00797 0.02945 37 7D-1 -0.00540 -0.00191 -0.00005 0.00369 -0.01194 38 7D+2 0.00913 0.00184 -0.00116 -0.00982 -0.08376 39 7D-2 -0.00379 -0.00594 -0.00071 -0.00214 -0.01359 40 8D 0 0.00046 0.00067 0.00061 -0.00249 0.03467 41 8D+1 -0.00080 0.00006 0.00091 0.00092 0.01109 42 8D-1 -0.00123 -0.00046 0.00005 0.00079 -0.00420 43 8D+2 0.00031 0.00122 -0.00036 0.00004 -0.02553 44 8D-2 -0.00105 -0.00235 -0.00021 -0.00196 -0.00503 45 3 Cu 1S 0.00027 0.00052 -0.00143 -0.00812 -0.00516 46 2S -0.00618 -0.00321 -0.00813 0.05947 -0.05258 47 3S -0.03480 0.00488 -0.00516 -0.05245 -0.08244 48 4PX -0.00168 -0.00262 -0.00103 -0.02239 -0.02816 49 4PY 0.00177 0.00056 0.00059 -0.00040 0.00188 50 4PZ 0.00234 0.00008 -0.00202 -0.02655 -0.01999 51 5PX 0.00480 -0.00273 -0.00288 0.05242 0.01689 52 5PY -0.00008 -0.00284 -0.00037 0.00449 -0.00472 53 5PZ -0.01401 0.00161 -0.00408 0.03313 0.00008 54 6PX 0.00416 -0.00394 0.00216 0.00905 0.03182 55 6PY -0.00268 0.00869 0.00035 -0.00726 -0.00166 56 6PZ -0.00092 0.00071 0.00010 -0.00187 0.00278 57 7D 0 0.00533 0.00096 -0.00166 -0.01713 0.09772 58 7D+1 -0.00462 -0.00762 0.00160 0.02314 0.15183 59 7D-1 0.00379 0.00125 0.00082 -0.00114 0.05720 60 7D+2 0.00191 0.00379 0.00281 0.02961 0.21664 61 7D-2 0.00333 0.00019 -0.00009 -0.00215 -0.01896 62 8D 0 0.00013 0.00034 -0.00123 -0.00592 0.03248 63 8D+1 -0.00111 -0.00174 -0.00023 0.00685 0.05063 64 8D-1 0.00099 0.00064 0.00027 0.00025 0.01916 65 8D+2 0.00016 0.00123 0.00095 0.01118 0.07329 66 8D-2 0.00079 -0.00078 -0.00012 -0.00075 -0.00642 67 4 Cu 1S 0.00081 0.00098 0.00056 -0.00462 -0.00658 68 2S -0.00351 -0.01316 -0.00503 -0.11456 -0.06298 69 3S 0.01273 -0.04462 -0.00789 -0.07863 -0.04064 70 4PX 0.00368 0.00325 0.00212 -0.01742 0.01269 71 4PY 0.00114 -0.00305 0.00010 0.00333 0.00010 72 4PZ -0.00039 0.00169 0.00088 0.00011 0.00568 73 5PX -0.00287 -0.02461 -0.00503 0.01859 -0.00724 74 5PY -0.00386 0.01998 0.00068 -0.00500 -0.00153 75 5PZ -0.00271 -0.00601 -0.00015 -0.00591 -0.00476 76 6PX 0.01436 -0.00213 0.00198 0.05216 0.09519 77 6PY 0.01196 -0.02325 -0.00098 0.01978 -0.00602 78 6PZ -0.00861 -0.00139 -0.00218 -0.02683 -0.07105 79 7D 0 0.00047 0.00239 0.00284 0.00530 0.02207 80 7D+1 0.00145 0.00197 -0.00346 -0.02972 -0.04362 81 7D-1 -0.00023 -0.00474 0.00009 0.00604 -0.01083 82 7D+2 0.00679 0.00291 -0.00629 -0.03826 -0.08584 83 7D-2 -0.00008 -0.00567 0.00126 0.00221 0.02697 84 8D 0 -0.00008 0.00072 0.00132 0.00332 0.00849 85 8D+1 0.00014 0.00031 -0.00128 -0.00963 -0.01465 86 8D-1 -0.00040 -0.00109 0.00006 0.00219 -0.00341 87 8D+2 -0.00033 0.00075 -0.00264 -0.01477 -0.03037 88 8D-2 -0.00008 -0.00213 0.00056 0.00108 0.00905 89 5 Cu 1S 0.00010 0.00043 -0.00276 -0.00499 -0.00544 90 2S -0.01481 -0.00813 -0.00584 0.16970 0.08965 91 3S -0.02793 -0.01504 -0.00518 -0.08576 -0.16503 92 4PX 0.00104 -0.00237 -0.00299 -0.04124 -0.01314 93 4PY -0.00187 -0.00167 0.00044 0.00839 0.00680 94 4PZ -0.00281 -0.00100 0.00298 0.01829 0.01700 95 5PX -0.00083 -0.00538 -0.00126 0.08796 -0.01319 96 5PY 0.01158 0.00398 0.00066 -0.01258 -0.00628 97 5PZ 0.01220 0.00462 0.00206 -0.00680 0.03216 98 6PX 0.00276 -0.01606 -0.00496 0.01899 -0.06836 99 6PY -0.00153 0.00575 -0.00097 0.00084 -0.00025 100 6PZ -0.00141 0.00214 0.00027 0.04847 0.04862 101 7D 0 0.00512 0.00290 -0.00270 -0.02860 -0.02570 102 7D+1 -0.00306 0.00724 0.00311 -0.00454 -0.14437 103 7D-1 0.00181 0.00251 -0.00100 -0.00326 0.02206 104 7D+2 -0.00099 0.00130 0.00301 0.06078 0.25220 105 7D-2 0.00225 0.00410 0.00030 -0.01248 -0.04287 106 8D 0 0.00035 0.00082 -0.00089 -0.00919 -0.00832 107 8D+1 -0.00072 0.00184 0.00050 -0.00048 -0.04761 108 8D-1 0.00050 0.00075 -0.00034 -0.00118 0.00778 109 8D+2 -0.00101 0.00058 0.00164 0.01998 0.08693 110 8D-2 0.00073 0.00036 -0.00002 -0.00287 -0.01402 111 6 Cu 1S 0.00189 -0.00038 -0.00184 -0.00562 -0.00103 112 2S 0.00389 -0.00066 -0.00619 0.11071 0.02516 113 3S 0.02086 0.00725 0.00102 -0.02938 -0.10426 114 4PX 0.00084 0.00155 -0.00202 -0.03253 -0.01805 115 4PY -0.00537 -0.00082 0.00309 0.02827 0.01926 116 4PZ -0.00036 -0.00058 -0.00110 -0.01170 -0.02231 117 5PX -0.00219 -0.01135 -0.00187 0.07382 0.00265 118 5PY 0.00446 0.00207 0.00058 -0.04180 0.01221 119 5PZ 0.00102 0.00203 -0.00135 0.02109 0.01336 120 6PX 0.00877 -0.01205 -0.00192 0.00812 -0.02778 121 6PY -0.01307 0.00042 0.00055 0.02282 0.04984 122 6PZ 0.00040 0.00334 0.00162 0.00434 0.03043 123 7D 0 0.00182 0.00032 -0.00196 -0.03703 -0.21308 124 7D+1 0.00280 -0.00019 0.00032 0.01563 0.09287 125 7D-1 -0.00119 0.00040 0.00192 -0.00335 -0.01929 126 7D+2 -0.00039 0.00014 0.00338 0.04162 0.02217 127 7D-2 0.00253 0.00935 -0.00069 -0.03460 -0.18654 128 8D 0 0.00164 -0.00013 -0.00094 -0.01306 -0.07400 129 8D+1 0.00098 -0.00026 0.00039 0.00329 0.03138 130 8D-1 -0.00014 0.00016 0.00073 -0.00052 -0.00522 131 8D+2 0.00156 -0.00026 0.00092 0.01573 0.00757 132 8D-2 0.00073 0.00403 -0.00038 -0.01096 -0.06278 133 7 Cu 1S 0.00100 0.00092 0.00076 -0.00048 0.00291 134 2S 0.00264 0.00080 -0.00015 -0.05840 0.03235 135 3S 0.02488 0.01510 0.00169 0.03782 0.08289 136 4PX 0.00113 0.00006 0.00138 -0.00988 0.02600 137 4PY 0.00059 0.00524 0.00068 0.00325 -0.01165 138 4PZ 0.00221 -0.00006 -0.00050 -0.00954 0.00234 139 5PX 0.01331 -0.00320 0.00083 0.03812 0.01320 140 5PY -0.00373 -0.01133 0.00049 -0.00131 0.01996 141 5PZ -0.01582 -0.00169 0.00021 0.02488 0.00389 142 6PX -0.00339 0.00730 0.00042 0.00025 0.00176 143 6PY 0.01400 0.00042 -0.00035 0.02717 0.01773 144 6PZ 0.00112 -0.00299 -0.00149 -0.01467 -0.03134 145 7D 0 -0.00224 0.00221 0.00184 0.02289 0.06738 146 7D+1 0.00220 -0.00051 -0.00010 0.00561 -0.06346 147 7D-1 -0.00187 -0.00704 0.00188 -0.01346 0.14844 148 7D+2 -0.00036 0.00191 -0.00313 -0.03187 -0.13524 149 7D-2 0.00663 0.00808 -0.00229 -0.02979 -0.05262 150 8D 0 0.00052 0.00017 0.00038 0.00830 0.02346 151 8D+1 0.00076 -0.00020 -0.00014 0.00337 -0.02205 152 8D-1 -0.00009 -0.00084 0.00066 -0.00348 0.04975 153 8D+2 -0.00091 -0.00019 -0.00089 -0.01204 -0.04851 154 8D-2 0.00216 0.00088 -0.00064 -0.01122 -0.01778 155 8 Cu 1S 0.00056 0.00060 0.00083 -0.00066 0.00138 156 2S 0.01438 0.01524 0.00056 -0.08540 0.01304 157 3S 0.00846 0.00666 0.00111 0.02832 0.05993 158 4PX -0.00063 0.00048 0.00120 -0.00834 0.02338 159 4PY -0.00021 -0.00008 -0.00103 -0.00406 0.00492 160 4PZ 0.00037 0.00061 -0.00025 -0.00682 0.00691 161 5PX 0.00085 -0.00268 0.00089 0.03223 0.00486 162 5PY 0.00124 -0.00093 -0.00074 -0.00097 -0.01172 163 5PZ -0.00178 0.00064 0.00001 0.01865 0.00464 164 6PX 0.00032 -0.00475 -0.00048 0.00602 -0.00724 165 6PY 0.00674 0.00036 -0.00069 -0.02625 -0.03701 166 6PZ 0.00066 -0.00689 -0.00048 -0.01154 -0.01781 167 7D 0 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0.00168 0.00185 -0.00329 -0.00208 0.00044 134 2S 0.02484 -0.00789 -0.03822 -0.03398 0.00666 135 3S 0.00721 0.20138 -0.06995 -0.02881 0.01135 136 4PX 0.00104 0.00144 -0.00249 -0.00141 -0.00040 137 4PY -0.00189 -0.00128 0.00070 -0.00390 0.00007 138 4PZ -0.00425 0.00091 0.00010 -0.00228 -0.00033 139 5PX -0.00011 0.04994 -0.01181 -0.00365 0.00280 140 5PY -0.01194 0.01787 -0.00055 0.00336 0.00189 141 5PZ 0.01483 -0.02164 0.00397 -0.00432 0.00194 142 6PX 0.01145 0.03965 0.01882 -0.01901 -0.00650 143 6PY 0.00795 -0.01833 0.00678 0.04060 0.00608 144 6PZ 0.00302 0.00184 0.00093 0.02410 0.00445 145 7D 0 0.00061 -0.00531 0.00378 0.00650 -0.00124 146 7D+1 -0.00033 -0.00028 0.00575 -0.00269 -0.00310 147 7D-1 -0.00173 0.00463 0.00119 0.00268 -0.00325 148 7D+2 0.00775 0.00558 -0.00474 -0.00645 0.00235 149 7D-2 -0.00011 -0.00433 -0.00819 -0.00539 0.00339 150 8D 0 -0.00068 -0.00295 0.00159 0.00306 -0.00059 151 8D+1 -0.00031 -0.00047 0.00445 -0.00016 -0.00122 152 8D-1 -0.00016 0.00178 0.00141 0.00277 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0.01262 0.02105 -0.00476 0.01360 175 8D+2 -0.01417 -0.01787 0.00033 -0.00507 -0.01028 176 8D-2 0.01857 -0.01975 0.00333 0.01958 -0.02153 177 9 C 1S -0.00216 -0.00113 0.00144 0.00742 -0.00154 178 2S 0.00516 0.00357 -0.00347 -0.01631 0.00469 179 3S -0.00018 0.01518 -0.00039 -0.00718 0.01074 180 4PX 0.00898 -0.00124 0.00527 -0.00863 -0.00880 181 4PY 0.00303 0.01378 -0.00177 -0.01009 0.01207 182 4PZ 0.00514 0.00086 0.01372 -0.00712 0.00451 183 5PX 0.00406 0.00109 0.00143 -0.00173 -0.00121 184 5PY 0.00159 0.00221 -0.00088 0.00229 0.00253 185 5PZ 0.00141 -0.00058 0.00543 0.00005 0.00063 186 10 O 1S -0.00018 0.00022 0.00012 -0.00227 -0.00159 187 2S -0.00006 -0.00084 0.00005 0.00535 0.00246 188 3S 0.00001 0.00109 -0.00004 0.00764 0.00656 189 4PX -0.00726 -0.00169 -0.00509 -0.01851 -0.00427 190 4PY 0.00079 -0.01416 -0.00065 -0.00918 -0.01914 191 4PZ -0.00520 0.00110 -0.01190 -0.01205 0.00215 192 5PX -0.00484 -0.00253 -0.00307 -0.00735 -0.00269 193 5PY -0.00065 -0.00450 0.00021 -0.00354 -0.00555 194 5PZ -0.00315 0.00148 -0.00773 -0.00505 0.00141 166 167 168 169 170 166 6PZ 0.01451 167 7D 0 -0.01163 1.50784 168 7D+1 -0.02937 0.00185 1.49417 169 7D-1 0.04217 -0.00387 0.00489 1.49198 170 7D+2 0.01076 0.00279 0.01243 0.00695 1.49813 171 7D-2 -0.01290 -0.00703 0.00108 -0.00351 -0.00093 172 8D 0 -0.00416 0.50005 0.00032 -0.00066 0.00018 173 8D+1 -0.01000 -0.00052 0.49669 0.00006 0.00169 174 8D-1 0.01410 -0.00054 -0.00017 0.49391 0.00154 175 8D+2 0.00363 0.00086 0.00310 0.00212 0.49850 176 8D-2 -0.00449 -0.00046 0.00171 -0.00324 -0.00074 177 9 C 1S -0.00467 0.00092 -0.00106 -0.00092 0.00243 178 2S 0.01025 -0.00484 0.00015 0.00248 -0.00819 179 3S 0.00414 0.01554 0.02748 0.00130 0.00216 180 4PX -0.00704 0.00523 0.00044 0.00555 -0.01086 181 4PY 0.00520 -0.00353 0.00415 0.00203 -0.01070 182 4PZ -0.01557 0.01129 -0.00886 0.01400 -0.00209 183 5PX 0.00016 0.00051 -0.00421 0.00914 -0.00274 184 5PY -0.00163 0.01094 0.01304 -0.00055 0.00651 185 5PZ -0.00158 0.00456 -0.00127 0.01252 -0.00268 186 10 O 1S 0.00154 -0.00029 0.00019 0.00023 -0.00065 187 2S -0.00358 0.00080 -0.00051 -0.00062 0.00180 188 3S -0.00521 0.00153 -0.00079 -0.00114 0.00321 189 4PX -0.01218 -0.00446 -0.00126 -0.00544 0.01076 190 4PY 0.00532 0.00236 -0.00326 -0.00111 0.00790 191 4PZ -0.02958 -0.01012 0.00846 -0.01277 0.00124 192 5PX -0.00506 -0.00307 0.00060 -0.00634 0.00608 193 5PY 0.00194 -0.00184 -0.00443 -0.00043 0.00145 194 5PZ -0.01200 -0.00678 0.00506 -0.01067 0.00207 171 172 173 174 175 171 7D-2 1.49501 172 8D 0 -0.00107 0.16602 173 8D+1 0.00159 -0.00025 0.16527 174 8D-1 -0.00328 0.00001 -0.00063 0.16364 175 8D+2 -0.00107 0.00006 0.00024 0.00049 0.16607 176 8D-2 0.49680 0.00029 0.00108 -0.00192 -0.00055 177 9 C 1S 0.00157 0.00049 -0.00001 -0.00056 0.00079 178 2S -0.00472 -0.00182 -0.00066 0.00139 -0.00239 179 3S 0.00105 0.00540 0.00873 0.00079 0.00152 180 4PX 0.00847 0.00168 0.00060 0.00164 -0.00382 181 4PY -0.00290 -0.00108 0.00102 0.00100 -0.00302 182 4PZ 0.00544 0.00355 -0.00309 0.00449 -0.00043 183 5PX 0.00384 0.00024 -0.00128 0.00301 -0.00090 184 5PY 0.00389 0.00386 0.00438 -0.00006 0.00252 185 5PZ 0.00908 0.00147 -0.00050 0.00416 -0.00091 186 10 O 1S -0.00040 -0.00023 -0.00005 0.00010 -0.00035 187 2S 0.00110 0.00056 0.00013 -0.00031 0.00083 188 3S 0.00199 0.00089 0.00000 -0.00043 0.00148 189 4PX -0.00732 -0.00157 -0.00085 -0.00163 0.00385 190 4PY 0.00132 0.00055 -0.00114 -0.00044 0.00225 191 4PZ -0.00534 -0.00332 0.00309 -0.00428 0.00026 192 5PX -0.00461 -0.00113 -0.00004 -0.00203 0.00206 193 5PY -0.00046 -0.00072 -0.00156 -0.00017 0.00037 194 5PZ -0.00620 -0.00219 0.00184 -0.00354 0.00067 176 177 178 179 180 176 8D-2 0.16536 177 9 C 1S 0.00093 2.09454 178 2S -0.00245 -0.19885 0.51174 179 3S -0.00014 -0.20329 0.39721 0.44067 180 4PX 0.00286 0.01729 -0.02481 -0.10324 0.38773 181 4PY -0.00144 -0.04972 0.07366 0.28531 -0.10386 182 4PZ 0.00163 -0.00944 0.01341 0.05676 -0.01407 183 5PX 0.00132 0.01530 -0.02882 -0.02609 0.05619 184 5PY 0.00115 -0.04703 0.08915 0.07141 0.01826 185 5PZ 0.00299 -0.00824 0.01541 0.01436 0.00680 186 10 O 1S -0.00019 0.01221 -0.01164 0.04152 -0.02360 187 2S 0.00057 -0.01967 0.01094 -0.09658 0.05805 188 3S 0.00080 0.01735 -0.09328 -0.10277 -0.00778 189 4PX -0.00264 0.03541 -0.09103 -0.00180 0.36244 190 4PY 0.00051 -0.10224 0.26355 -0.00080 0.31861 191 4PZ -0.00160 -0.01920 0.04930 0.00144 0.05508 192 5PX -0.00161 0.00526 -0.01331 0.00067 0.14402 193 5PY -0.00013 -0.01500 0.03830 -0.00069 0.07781 194 5PZ -0.00198 -0.00282 0.00715 -0.00037 0.01129 181 182 183 184 185 181 4PY 0.64942 182 4PZ 0.05699 0.36740 183 5PX 0.01654 0.00687 0.01711 184 5PY 0.00525 -0.00955 -0.00336 0.02476 185 5PZ -0.00845 0.06361 0.00059 0.00193 0.01740 186 10 O 1S 0.06780 0.01285 0.00297 -0.00514 -0.00172 187 2S -0.16763 -0.03157 -0.00243 0.00005 0.00154 188 3S 0.02516 0.00411 0.00406 -0.02114 -0.00189 189 4PX 0.31882 0.05507 0.05994 -0.00256 -0.00107 190 4PY -0.44717 -0.17351 0.00115 0.07089 -0.00123 191 4PZ -0.17364 0.43577 -0.00125 0.00133 0.05888 192 5PX 0.07788 0.01126 0.01679 0.00290 -0.00042 193 5PY -0.05000 -0.04264 0.00369 0.01166 -0.00223 194 5PZ -0.04277 0.15996 -0.00046 -0.00166 0.01666 186 187 188 189 190 186 10 O 1S 2.11861 187 2S -0.25927 0.60506 188 3S -0.24797 0.52278 0.53919 189 4PX -0.01252 0.02169 0.10378 0.83977 190 4PY 0.03635 -0.06363 -0.29822 -0.00622 0.85309 191 4PZ 0.00679 -0.01170 -0.05648 0.00315 0.00382 192 5PX -0.01126 0.02690 0.03771 0.31167 0.04977 193 5PY 0.03201 -0.07690 -0.10684 0.05173 0.18099 194 5PZ 0.00613 -0.01462 -0.02058 0.01206 -0.02664 191 192 193 194 191 4PZ 0.84218 192 5PX 0.01219 0.12260 193 5PY -0.02806 0.02776 0.05132 194 5PZ 0.32637 0.00688 -0.01498 0.13085 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 1.99533 2 2S 0.00062 0.27869 3 3S 0.00646 0.02418 0.63792 4 4PX 0.00000 0.00000 0.00000 2.00002 5 4PY 0.00000 0.00000 0.00000 0.00000 2.00992 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00306 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00011 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00067 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00005 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cu 1S 0.00000 -0.00026 -0.00019 0.00000 0.00000 24 2S -0.00017 0.02615 0.00522 -0.00071 -0.00070 25 3S -0.00045 0.01159 -0.08321 -0.00049 -0.00018 26 4PX 0.00000 -0.00036 -0.00057 0.00000 0.00000 27 4PY 0.00000 -0.00023 -0.00036 0.00000 0.00000 28 4PZ 0.00000 -0.00002 0.00002 0.00000 0.00000 29 5PX -0.00025 0.00624 -0.00719 -0.00004 -0.00022 30 5PY -0.00033 0.00856 -0.00890 -0.00018 -0.00006 31 5PZ -0.00001 0.00026 -0.00116 0.00000 -0.00003 32 6PX 0.00001 -0.00013 -0.01412 0.00001 0.00003 33 6PY -0.00044 -0.00331 -0.01109 0.00013 -0.00001 34 6PZ -0.00001 0.00031 -0.00237 0.00000 0.00000 35 7D 0 0.00000 0.00020 0.00040 0.00000 0.00000 36 7D+1 0.00000 0.00002 0.00004 0.00000 0.00000 37 7D-1 0.00000 0.00005 0.00000 0.00000 0.00000 38 7D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 39 7D-2 0.00000 0.00051 0.00068 0.00000 0.00000 40 8D 0 0.00000 0.00081 0.00199 -0.00003 -0.00003 41 8D+1 0.00000 0.00005 0.00020 -0.00001 -0.00001 42 8D-1 0.00000 0.00016 -0.00001 -0.00002 -0.00001 43 8D+2 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 44 8D-2 0.00000 0.00187 0.00323 -0.00012 -0.00011 45 3 Cu 1S 0.00000 -0.00026 -0.00019 0.00000 0.00000 46 2S -0.00017 0.02611 0.00526 0.00000 -0.00064 47 3S -0.00046 0.01160 -0.08285 -0.00001 -0.00015 48 4PX 0.00000 -0.00001 -0.00006 0.00000 0.00000 49 4PY 0.00000 -0.00021 -0.00033 0.00000 0.00000 50 4PZ 0.00000 -0.00039 -0.00052 0.00000 0.00000 51 5PX -0.00001 0.00021 0.00039 -0.00016 0.00001 52 5PY -0.00030 0.00795 -0.00807 0.00000 -0.00004 53 5PZ -0.00028 0.00688 -0.00959 -0.00003 -0.00027 54 6PX 0.00001 -0.00022 0.00082 0.00011 0.00000 55 6PY -0.00042 -0.00320 -0.00978 0.00000 0.00000 56 6PZ -0.00005 0.00033 -0.01863 0.00001 0.00003 57 7D 0 0.00000 0.00005 0.00014 0.00000 0.00000 58 7D+1 0.00000 0.00003 0.00006 0.00000 0.00000 59 7D-1 0.00000 0.00056 0.00063 0.00000 0.00000 60 7D+2 0.00000 0.00013 0.00025 0.00000 0.00000 61 7D-2 0.00000 0.00000 0.00004 0.00000 0.00000 62 8D 0 0.00000 0.00017 0.00066 0.00000 -0.00004 63 8D+1 0.00000 0.00012 0.00033 -0.00001 -0.00001 64 8D-1 0.00000 0.00204 0.00300 -0.00002 -0.00010 65 8D+2 0.00001 0.00052 0.00122 0.00000 0.00000 66 8D-2 0.00000 0.00000 0.00019 -0.00002 0.00000 67 4 Cu 1S 0.00000 -0.00030 -0.00046 0.00000 0.00000 68 2S -0.00019 0.01867 -0.00164 -0.00059 -0.00044 69 3S -0.00070 -0.03165 -0.11952 -0.00013 0.00000 70 4PX 0.00000 -0.00024 -0.00045 0.00000 0.00000 71 4PY 0.00000 -0.00057 -0.00021 0.00000 0.00000 72 4PZ 0.00000 -0.00002 -0.00009 0.00000 0.00000 73 5PX -0.00035 0.00168 -0.00846 -0.00002 -0.00034 74 5PY -0.00049 0.01360 -0.01155 -0.00041 -0.00021 75 5PZ -0.00005 -0.00065 -0.00247 -0.00002 0.00000 76 6PX -0.00022 -0.00372 -0.02864 0.00001 0.00004 77 6PY 0.00026 0.00206 -0.01068 0.00001 0.00000 78 6PZ 0.00002 -0.00274 0.00309 0.00002 0.00000 79 7D 0 0.00000 0.00019 0.00031 0.00000 0.00000 80 7D+1 0.00000 0.00006 0.00003 0.00000 0.00000 81 7D-1 0.00000 -0.00005 0.00001 0.00000 0.00000 82 7D+2 0.00000 0.00003 0.00002 0.00000 0.00000 83 7D-2 0.00000 0.00049 0.00067 0.00000 0.00000 84 8D 0 0.00000 0.00075 0.00154 -0.00003 -0.00002 85 8D+1 0.00000 0.00023 0.00014 -0.00001 -0.00001 86 8D-1 0.00000 -0.00023 0.00007 -0.00001 0.00001 87 8D+2 0.00000 0.00012 0.00010 -0.00002 0.00000 88 8D-2 -0.00002 0.00171 0.00320 -0.00002 -0.00010 89 5 Cu 1S 0.00000 -0.00030 -0.00047 0.00000 0.00000 90 2S -0.00019 0.01853 -0.00186 0.00000 -0.00048 91 3S -0.00071 -0.03133 -0.11880 0.00000 -0.00001 92 4PX 0.00000 -0.00001 0.00001 0.00000 0.00000 93 4PY 0.00000 -0.00060 -0.00025 0.00000 0.00000 94 4PZ 0.00000 -0.00022 -0.00051 0.00000 0.00000 95 5PX 0.00000 0.00044 0.00051 -0.00021 -0.00002 96 5PY -0.00052 0.01399 -0.01264 -0.00003 -0.00026 97 5PZ -0.00036 0.00012 -0.01032 -0.00001 -0.00030 98 6PX -0.00002 0.00096 -0.00306 0.00022 0.00000 99 6PY 0.00027 0.00156 -0.01114 0.00002 0.00000 100 6PZ -0.00018 -0.00683 -0.02119 0.00000 0.00004 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00003 0.00000 0.00000 103 7D-1 0.00000 0.00037 0.00061 0.00000 0.00000 104 7D+2 0.00000 0.00028 0.00034 0.00000 0.00000 105 7D-2 0.00000 0.00006 0.00004 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00003 0.00000 -0.00001 107 8D+1 0.00000 -0.00001 0.00017 0.00000 0.00000 108 8D-1 -0.00002 0.00120 0.00292 0.00000 -0.00009 109 8D+2 0.00000 0.00114 0.00169 -0.00001 -0.00002 110 8D-2 0.00000 0.00023 0.00021 -0.00002 -0.00001 111 6 Cu 1S 0.00000 -0.00001 -0.00039 0.00000 0.00000 112 2S 0.00000 -0.00359 -0.00537 0.00000 -0.00002 113 3S -0.00010 -0.00534 0.00851 -0.00001 0.00009 114 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 115 4PY 0.00000 -0.00005 0.00001 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 117 5PX 0.00000 -0.00033 -0.00032 -0.00001 0.00001 118 5PY -0.00012 0.00432 -0.01018 0.00000 -0.00023 119 5PZ 0.00000 -0.00025 -0.00027 0.00000 0.00001 120 6PX 0.00002 0.00028 -0.00157 0.00008 0.00000 121 6PY 0.00013 0.00455 0.05159 0.00000 0.00003 122 6PZ 0.00001 0.00022 -0.00109 0.00000 0.00000 123 7D 0 0.00000 0.00000 -0.00011 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 126 7D+2 0.00000 -0.00002 -0.00021 0.00000 0.00000 127 7D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 128 8D 0 0.00000 -0.00003 -0.00059 0.00000 0.00000 129 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 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6PZ -0.03675 13 7D 0 1.66102 14 7D+1 1.66413 15 7D-1 1.60810 16 7D+2 1.62455 17 7D-2 1.61403 18 8D 0 0.30170 19 8D+1 0.30368 20 8D-1 0.31110 21 8D+2 0.30695 22 8D-2 0.30936 23 2 Cu 1S 2.00461 24 2S 0.70894 25 3S 0.27259 26 4PX 1.99401 27 4PY 1.99467 28 4PZ 1.99488 29 5PX 0.07232 30 5PY 0.06932 31 5PZ 0.11392 32 6PX 0.02971 33 6PY -0.02493 34 6PZ -0.00326 35 7D 0 1.64763 36 7D+1 1.64988 37 7D-1 1.65109 38 7D+2 1.65204 39 7D-2 1.63496 40 8D 0 0.32158 41 8D+1 0.32064 42 8D-1 0.32130 43 8D+2 0.32335 44 8D-2 0.32165 45 3 Cu 1S 2.00462 46 2S 0.70898 47 3S 0.27304 48 4PX 1.99483 49 4PY 1.99468 50 4PZ 1.99405 51 5PX 0.10203 52 5PY 0.06992 53 5PZ 0.08322 54 6PX -0.00537 55 6PY -0.02466 56 6PZ 0.03179 57 7D 0 1.65706 58 7D+1 1.64633 59 7D-1 1.62998 60 7D+2 1.64485 61 7D-2 1.65740 62 8D 0 0.32175 63 8D+1 0.32129 64 8D-1 0.32136 65 8D+2 0.32261 66 8D-2 0.32154 67 4 Cu 1S 2.00345 68 2S 0.64795 69 3S -0.10445 70 4PX 1.99427 71 4PY 1.99527 72 4PZ 1.99468 73 5PX 0.11441 74 5PY 0.19241 75 5PZ 0.19419 76 6PX 0.04125 77 6PY 0.02479 78 6PZ 0.00839 79 7D 0 1.64424 80 7D+1 1.64491 81 7D-1 1.64562 82 7D+2 1.65532 83 7D-2 1.62825 84 8D 0 0.31782 85 8D+1 0.31711 86 8D-1 0.31563 87 8D+2 0.31691 88 8D-2 0.31700 89 5 Cu 1S 2.00347 90 2S 0.64723 91 3S -0.10162 92 4PX 1.99496 93 4PY 1.99526 94 4PZ 1.99399 95 5PX 0.21808 96 5PY 0.19006 97 5PZ 0.09138 98 6PX 0.02109 99 6PY 0.02242 100 6PZ 0.03070 101 7D 0 1.65682 102 7D+1 1.65318 103 7D-1 1.64577 104 7D+2 1.63356 105 7D-2 1.62930 106 8D 0 0.31684 107 8D+1 0.31501 108 8D-1 0.31297 109 8D+2 0.32018 110 8D-2 0.31948 111 6 Cu 1S 2.00387 112 2S 0.62512 113 3S -0.03337 114 4PX 1.99500 115 4PY 1.99425 116 4PZ 1.99511 117 5PX 0.17826 118 5PY 0.12365 119 5PZ 0.16850 120 6PX 0.02161 121 6PY -0.01631 122 6PZ 0.02287 123 7D 0 1.64474 124 7D+1 1.64668 125 7D-1 1.64713 126 7D+2 1.65247 127 7D-2 1.64000 128 8D 0 0.32119 129 8D+1 0.32120 130 8D-1 0.31773 131 8D+2 0.32052 132 8D-2 0.32060 133 7 Cu 1S 2.00492 134 2S 0.69477 135 3S 0.31860 136 4PX 1.99448 137 4PY 1.99452 138 4PZ 1.99471 139 5PX 0.07123 140 5PY 0.06088 141 5PZ 0.07603 142 6PX -0.00569 143 6PY 0.00818 144 6PZ -0.01478 145 7D 0 1.65577 146 7D+1 1.64424 147 7D-1 1.64533 148 7D+2 1.65315 149 7D-2 1.64609 150 8D 0 0.32376 151 8D+1 0.32449 152 8D-1 0.32407 153 8D+2 0.32319 154 8D-2 0.32488 155 8 Cu 1S 2.00508 156 2S 0.71341 157 3S 0.30049 158 4PX 1.99461 159 4PY 1.99449 160 4PZ 1.99480 161 5PX 0.06215 162 5PY 0.06675 163 5PZ 0.06333 164 6PX -0.00294 165 6PY 0.03898 166 6PZ -0.01000 167 7D 0 1.65851 168 7D+1 1.64526 169 7D-1 1.64263 170 7D+2 1.64919 171 7D-2 1.64585 172 8D 0 0.32292 173 8D+1 0.32479 174 8D-1 0.32371 175 8D+2 0.32412 176 8D-2 0.32479 177 9 C 1S 1.99855 178 2S 0.88747 179 3S 0.68082 180 4PX 0.59459 181 4PY 0.91289 182 4PZ 0.56924 183 5PX 0.08646 184 5PY 0.04331 185 5PZ 0.09505 186 10 O 1S 1.99922 187 2S 0.99108 188 3S 0.83675 189 4PX 1.10209 190 4PY 1.17115 191 4PZ 1.09922 192 5PX 0.35081 193 5PY 0.18088 194 5PZ 0.36744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.299703 -0.047438 -0.047176 -0.234308 -0.232865 -0.015157 2 Cu -0.047438 19.062273 0.028076 0.003306 -0.086685 -0.025519 3 Cu -0.047176 0.028076 19.062253 -0.087441 0.003982 -0.024847 4 Cu -0.234308 0.003306 -0.087441 19.277625 0.097502 -0.058313 5 Cu -0.232865 -0.086685 0.003982 0.097502 19.274614 -0.059079 6 Cu -0.015157 -0.025519 -0.024847 -0.058313 -0.059079 19.118392 7 Cu 0.018572 0.070948 0.070514 -0.071677 -0.070881 0.033434 8 Cu 0.072916 0.066635 0.066581 -0.026654 -0.025638 -0.059843 9 C 0.158408 0.010211 0.010185 0.011227 0.011036 0.002217 10 O 0.042006 -0.010904 -0.010840 -0.001830 -0.001860 -0.000446 7 8 9 10 1 Cu 0.018572 0.072916 0.158408 0.042006 2 Cu 0.070948 0.066635 0.010211 -0.010904 3 Cu 0.070514 0.066581 0.010185 -0.010840 4 Cu -0.071677 -0.026654 0.011227 -0.001830 5 Cu -0.070881 -0.025638 0.011036 -0.001860 6 Cu 0.033434 -0.059843 0.002217 -0.000446 7 Cu 18.996806 0.018069 0.000996 -0.003970 8 Cu 0.018069 18.973138 -0.002275 -0.000020 9 C 0.000996 -0.002275 5.105696 0.560684 10 O -0.003970 -0.000020 0.560684 7.525820 Mulliken atomic charges: 1 1 Cu -0.014660 2 Cu -0.070904 3 Cu -0.071286 4 Cu 0.090563 5 Cu 0.089874 6 Cu 0.089161 7 Cu -0.062812 8 Cu -0.082909 9 C 0.131615 10 O -0.098640 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.014660 2 Cu -0.070904 3 Cu -0.071286 4 Cu 0.090563 5 Cu 0.089874 6 Cu 0.089161 7 Cu -0.062812 8 Cu -0.082909 9 C 0.131615 10 O -0.098640 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cu -0.130770 2 Cu -0.074249 3 Cu -0.074140 4 Cu 0.027750 5 Cu 0.028257 6 Cu 0.078046 7 Cu -0.005414 8 Cu -0.024711 9 C 1.127324 10 O -0.952092 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.130770 2 Cu -0.074249 3 Cu -0.074140 4 Cu 0.027750 5 Cu 0.028257 6 Cu 0.078046 7 Cu -0.005414 8 Cu -0.024711 9 C 1.127324 10 O -0.952092 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3942.2124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1900 Y= -0.1239 Z= 0.1275 Tot= 0.2602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.5917 YY= -117.7891 ZZ= -115.8812 XY= 1.7883 XZ= -6.2059 YZ= -1.2513 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1623 YY= -3.0351 ZZ= -1.1272 XY= 1.7883 XZ= -6.2059 YZ= -1.2513 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.5422 YYY= 306.6107 ZZZ= -101.4039 XYY= -6.0912 XXY= 90.4168 XXZ= -23.3310 XZZ= 6.2179 YZZ= 90.3801 YYZ= -22.5537 XYZ= 2.6682 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1191.8862 YYYY= -2876.7617 ZZZZ= -1000.1632 XXXY= 154.3925 XXXZ= 133.6432 YYYX= 238.1764 YYYZ= -57.8409 ZZZX= 128.3014 ZZZY= -9.6356 XXYY= -638.3205 XXZZ= -362.9443 YYZZ= -601.3354 XXYZ= -15.3206 YYXZ= 33.5278 ZZXY= 54.6312 N-N= 2.125039568333D+03 E-N=-8.359815127302D+03 KE= 1.132118426925D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.27400 29.12430 2 O -10.35444 15.96891 3 O -4.34467 2.68657 4 O -4.29882 2.68507 5 O -4.29856 2.68816 6 O -4.29846 2.68788 7 O -4.28988 2.68763 8 O -4.28968 2.68719 9 O -4.28962 2.68751 10 O -4.28166 2.68765 11 O -2.85557 5.08086 12 O -2.84949 5.08511 13 O -2.84759 5.08913 14 O -2.80756 5.07449 15 O -2.80706 5.08144 16 O -2.80700 5.08062 17 O -2.80589 5.08193 18 O -2.80563 5.08315 19 O -2.80552 5.08406 20 O -2.80495 5.09073 21 O -2.80448 5.08279 22 O -2.80376 5.09476 23 O -2.79896 5.08777 24 O -2.79793 5.08348 25 O -2.79773 5.08884 26 O -2.79711 5.08777 27 O -2.79702 5.09019 28 O -2.79640 5.08885 29 O -2.79625 5.09020 30 O -2.79573 5.08557 31 O -2.79537 5.09334 32 O -2.79102 5.08687 33 O -2.78796 5.08929 34 O -2.78781 5.09001 35 O -1.19062 2.85890 36 O -0.58923 2.51861 37 O -0.48601 2.02997 38 O -0.48560 2.03117 39 O -0.47712 2.38864 40 O -0.36044 1.78253 41 O -0.33941 7.66213 42 O -0.33221 8.27733 43 O -0.32831 8.12816 44 O -0.32577 8.85202 45 O -0.32315 7.60897 46 O -0.31793 7.58815 47 O -0.31106 7.96071 48 O -0.31012 7.87801 49 O -0.30680 8.03829 50 O -0.30427 8.12384 51 O -0.30050 8.55233 52 O -0.29718 8.61154 53 O -0.29376 8.68995 54 O -0.29367 8.91903 55 O -0.29088 8.88407 56 O -0.28418 8.77294 57 O -0.28272 9.06041 58 O -0.28137 8.92605 59 O -0.27415 8.57719 60 O -0.27401 9.17166 61 O -0.27185 8.95174 62 O -0.26931 9.12257 63 O -0.26889 8.98569 64 O -0.26756 9.23434 65 O -0.26658 9.28683 66 O -0.26419 9.34979 67 O -0.26402 9.33834 68 O -0.26334 8.70734 69 O -0.26219 9.42102 70 O -0.26062 9.32187 71 O -0.25942 9.47347 72 O -0.25815 9.33069 73 O -0.25593 9.64290 74 O -0.25505 9.36498 75 O -0.25450 9.63628 76 O -0.25326 9.54968 77 O -0.25084 9.66215 78 O -0.25000 9.73646 79 O -0.24678 9.67597 80 O -0.24628 9.64091 81 O -0.21518 3.16914 82 O -0.19403 2.82995 83 O -0.18290 2.07241 84 V -0.09827 1.75370 85 V -0.08687 1.94949 86 V -0.08452 0.96662 87 V -0.06897 0.87924 88 V -0.06161 1.46710 89 V -0.04555 1.02692 90 V -0.04066 0.76695 91 V -0.02929 1.01895 92 V -0.01249 0.60058 93 V -0.00697 0.53149 94 V 0.00417 0.50094 95 V 0.01902 0.49604 96 V 0.02190 0.41638 97 V 0.02929 0.49246 98 V 0.02950 0.51477 99 V 0.03357 0.36343 100 V 0.03368 0.37983 101 V 0.03854 0.42796 102 V 0.04278 0.34973 103 V 0.04289 0.39726 104 V 0.04986 0.37106 105 V 0.05523 0.37153 106 V 0.05610 0.39068 107 V 0.05964 0.43183 108 V 0.06383 0.50005 109 V 0.07042 0.45590 110 V 0.07611 0.30934 111 V 0.07942 0.22794 112 V 0.08274 0.25357 113 V 0.08426 0.30448 114 V 0.08435 0.36222 115 V 0.08888 0.37297 116 V 0.09138 0.34330 117 V 0.09330 0.34315 118 V 0.09767 0.26613 119 V 0.09806 0.31191 120 V 0.10984 0.72841 121 V 0.11164 0.69584 122 V 0.12803 0.82809 123 V 0.12989 0.96453 124 V 0.18244 0.85783 125 V 0.19593 0.95777 126 V 0.20556 1.20174 127 V 0.21586 1.22639 128 V 0.23059 1.31507 129 V 0.24151 1.16569 130 V 0.25395 1.31700 131 V 0.25643 1.22758 132 V 0.26479 1.59691 133 V 0.26643 1.45076 134 V 0.27129 1.55620 135 V 0.28328 0.96026 136 V 0.29175 1.64579 137 V 0.31593 1.32924 138 V 0.31719 1.51993 139 V 0.39598 1.42350 140 V 0.40133 1.35895 141 V 0.53498 2.90298 142 V 0.59492 4.16318 143 V 0.64104 3.93261 144 V 0.65315 3.89424 145 V 0.66574 3.46561 146 V 0.68515 4.55867 147 V 0.69009 4.43265 148 V 0.69414 4.06788 149 V 0.72279 4.07119 150 V 0.73871 4.20836 151 V 0.74065 3.38197 152 V 0.77384 3.65003 153 V 0.77629 4.02203 154 V 0.79434 3.81937 155 V 0.81202 4.29602 156 V 0.82770 4.46619 157 V 0.83259 4.48857 158 V 0.83532 3.34799 159 V 0.86018 4.40967 160 V 0.88713 4.46483 161 V 0.89603 4.45880 162 V 0.89637 4.28219 163 V 0.93332 4.25487 164 V 0.94662 4.17602 165 V 0.96565 4.35420 166 V 0.98856 4.47991 167 V 0.99236 4.46163 168 V 1.01746 4.30221 169 V 1.03499 4.31597 170 V 1.05460 4.33068 171 V 1.12734 4.44276 172 V 1.13766 4.46240 173 V 1.14075 4.29612 174 V 1.14408 4.30101 175 V 1.17476 4.31434 176 V 1.18048 4.39346 177 V 1.27328 4.67767 178 V 1.27391 4.52806 179 V 1.28137 4.56645 180 V 1.28849 4.63953 181 V 1.32802 4.67138 182 V 1.33977 4.71966 183 V 1.35780 4.73541 184 V 1.35862 4.70234 185 V 1.40552 4.87284 186 V 1.65347 4.01631 187 V 1.74012 2.09027 188 V 1.90817 1.43997 189 V 2.04863 2.13511 190 V 2.05683 1.79314 191 V 2.38276 1.93307 192 V 3.04088 1.47582 193 V 3.92431 1.36025 194 V 10.25134 2.98688 Total kinetic energy from orbitals= 1.132118426925D+03 Exact polarizability: 282.836 -20.405 330.981 -24.982 10.338 259.273 Approx polarizability: 670.511 -34.171 768.926 -81.261 14.797 596.041 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 11 13:53:53 2008, MaxMem= 1258291200 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2776 LenP2D= 15079. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Apr 11 13:54:13 2008, MaxMem= 1258291200 cpu: 63.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Apr 11 13:54:13 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Fri Apr 11 13:57:25 2008, MaxMem= 1258291200 cpu: 759.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.47701865D-02-4.87318470D-02 5.01603448D-02 Polarizability= 2.82835569D+02-2.04046134D+01 3.30981194D+02 -2.49823976D+01 1.03382048D+01 2.59272759D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000040482 -0.000175828 -0.000051169 2 29 -0.000019856 0.000018669 -0.000031933 3 29 0.000021739 0.000010213 -0.000011665 4 29 -0.000014135 -0.000004253 -0.000019872 5 29 -0.000020819 0.000041430 -0.000030616 6 29 0.000044796 -0.000045400 -0.000050798 7 29 -0.000037037 -0.000025963 0.000039234 8 29 -0.000022606 0.000032241 0.000072264 9 6 0.000028711 0.000191601 0.000145843 10 8 -0.000021275 -0.000042711 -0.000061288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191601 RMS 0.000064081 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.505367D-01 2 -0.265669D-01 0.115853D+00 3 -0.157127D-01 0.141485D-01 0.344748D-01 4 -0.110015D-01 -0.126249D-01 -0.232890D-02 0.513780D-01 5 -0.853138D-02 -0.901229D-02 -0.114687D-02 -0.332882D-02 0.233866D-01 6 -0.324571D-02 -0.278916D-02 0.409025D-03 -0.492857D-02 0.359107D-03 7 0.749869D-03 -0.212366D-02 0.171383D-02 -0.192645D-02 0.115857D-03 8 -0.199135D-02 -0.800036D-02 0.803437D-02 -0.281348D-03 -0.211337D-03 9 0.243215D-02 0.124643D-01 -0.118823D-01 -0.444504D-02 -0.492539D-05 10 -0.681178D-02 0.100694D-01 -0.150717D-02 -0.153533D-02 0.302369D-03 11 0.896942D-02 -0.101830D-01 0.151220D-02 0.659375D-04 -0.162641D-02 12 -0.286367D-02 0.334484D-02 0.132931D-02 0.621909D-03 0.417742D-04 13 0.151396D-02 0.146704D-02 0.103759D-02 -0.233838D-01 0.315276D-02 14 0.268658D-02 -0.107584D-01 -0.841121D-02 0.295316D-02 0.499169D-03 15 0.244358D-02 -0.101945D-01 -0.612146D-02 0.167633D-01 -0.196419D-02 16 0.349458D-03 0.254693D-03 0.594070D-03 -0.103020D-01 0.951255D-02 17 -0.142027D-02 -0.718403D-03 0.992332D-03 0.137770D-01 -0.112244D-01 18 0.651410D-03 -0.928138D-04 0.867113D-03 -0.455287D-02 0.347766D-02 19 -0.180279D-01 0.455443D-02 0.119482D-01 -0.163970D-02 -0.129041D-02 20 0.128525D-02 0.742429D-03 -0.826318D-03 0.210969D-03 -0.636447D-03 21 0.120692D-01 -0.297666D-02 -0.716098D-02 -0.717204D-03 -0.974073D-03 22 -0.208145D-02 -0.248960D-04 -0.568052D-03 -0.108768D-02 0.185971D-02 23 0.208783D-03 -0.133559D-02 -0.186620D-03 -0.204968D-04 -0.860741D-04 24 -0.579486D-03 -0.326440D-04 -0.258186D-02 -0.328698D-03 0.980843D-03 25 -0.183909D-01 0.195912D-01 0.350704D-02 -0.825868D-03 -0.364549D-02 26 0.195891D-01 -0.674816D-01 -0.108944D-01 -0.111923D-02 0.167587D-03 27 0.347552D-02 -0.108014D-01 -0.140581D-01 -0.201493D-03 -0.861440D-03 28 0.316362D-02 0.540359D-02 0.131609D-02 0.324324D-03 0.185286D-02 29 0.577069D-02 -0.910560D-02 -0.322195D-02 0.367746D-03 -0.125637D-02 30 0.132966D-02 -0.307038D-02 0.472441D-02 0.117622D-03 0.921134D-04 6 7 8 9 10 6 0.140772D-01 7 -0.221602D-02 0.236808D-01 8 -0.440403D-03 -0.242595D-02 0.233851D-01 9 -0.509508D-02 -0.171959D-01 0.340629D-02 0.411861D-01 10 -0.136412D-02 -0.206024D-01 0.331514D-02 0.180581D-01 0.466430D-01 11 -0.273330D-04 0.304843D-02 0.447366D-03 -0.178003D-02 0.351703D-02 12 -0.150894D-02 0.149555D-01 -0.211158D-02 -0.908813D-02 -0.881515D-02 13 0.137279D-01 -0.126046D-02 0.122327D-03 0.769797D-03 -0.425310D-02 14 -0.192615D-02 0.141726D-04 -0.163449D-02 -0.405535D-04 0.133295D-03 15 -0.643988D-02 -0.121619D-02 -0.325027D-03 -0.184598D-02 -0.777987D-02 16 -0.421939D-02 0.142056D-02 0.109752D-02 0.101129D-02 -0.139589D-01 17 0.490272D-02 0.141422D-02 -0.122461D-01 -0.145384D-01 -0.145981D-01 18 -0.104941D-03 0.123264D-02 -0.100455D-01 -0.106905D-01 -0.186123D-02 19 0.134316D-02 -0.770794D-03 0.351095D-03 -0.331760D-03 0.319560D-03 20 -0.320609D-03 0.451127D-03 -0.542815D-03 -0.953722D-04 -0.287314D-02 21 -0.293344D-03 0.167572D-02 0.159457D-02 -0.125571D-02 0.347888D-02 22 0.106514D-02 -0.118628D-02 -0.185564D-03 -0.363785D-03 0.686283D-03 23 0.231438D-03 -0.203207D-03 -0.202827D-03 -0.122196D-03 0.225970D-03 24 -0.898221D-03 0.108757D-02 -0.209300D-02 -0.676405D-03 0.424165D-03 25 -0.555915D-03 -0.158753D-04 -0.712690D-03 0.144670D-03 -0.721145D-03 26 0.750399D-03 -0.115613D-02 0.286360D-03 0.665931D-03 -0.175224D-03 27 -0.257234D-03 -0.278608D-03 0.362192D-02 -0.121052D-02 -0.884803D-03 28 0.393485D-03 -0.889517D-04 0.710827D-03 -0.794739D-04 0.233874D-03 29 -0.740012D-03 0.865155D-03 -0.128091D-02 0.448934D-04 0.832241D-04 30 0.111450D-03 0.241530D-03 -0.164167D-02 0.558502D-03 0.251200D-03 11 12 13 14 15 11 0.415304D-01 12 -0.453694D-02 0.428789D-01 13 -0.354606D-03 -0.933330D-02 0.496072D-01 14 0.274147D-02 -0.331273D-03 0.554893D-02 0.410017D-01 15 -0.878863D-03 -0.118672D-01 -0.746629D-02 -0.175377D-02 0.397271D-01 16 -0.137562D-01 -0.320746D-02 0.207149D-02 -0.439608D-02 0.495298D-02 17 -0.885146D-02 -0.101343D-02 -0.438475D-02 -0.775453D-02 0.136487D-01 18 -0.644173D-03 0.264619D-02 0.359095D-02 0.126282D-01 -0.142709D-01 19 -0.426891D-02 0.613213D-02 -0.165149D-01 -0.156587D-01 -0.366752D-02 20 -0.116377D-01 0.156499D-01 -0.156568D-01 -0.126920D-01 -0.325951D-02 21 0.148707D-01 -0.166668D-01 -0.106926D-02 -0.154649D-02 0.138644D-02 22 0.243273D-02 0.261578D-02 -0.734276D-02 0.883486D-02 -0.342153D-02 23 -0.119363D-01 -0.100045D-01 0.919020D-02 -0.109497D-01 0.425109D-02 24 -0.876503D-02 -0.699354D-02 -0.115999D-02 0.180598D-02 0.221786D-03 25 -0.714597D-05 0.229665D-04 -0.106455D-02 -0.397242D-03 -0.102462D-02 26 -0.432908D-03 -0.184608D-02 0.160317D-02 -0.368027D-03 0.843450D-03 27 0.362520D-03 -0.147572D-02 -0.172903D-03 -0.161332D-03 -0.117134D-02 28 0.353310D-03 -0.128677D-03 0.626927D-03 0.281061D-03 0.416204D-03 29 -0.515356D-04 0.807366D-03 -0.688278D-03 -0.850906D-04 -0.367285D-03 30 -0.113111D-03 0.746005D-03 0.754754D-04 -0.263418D-03 0.381541D-03 16 17 18 19 20 16 0.496546D-01 17 -0.969869D-04 0.428238D-01 18 -0.170869D-01 -0.449723D-03 0.342663D-01 19 -0.140415D-02 -0.479514D-04 -0.386629D-03 0.394145D-01 20 -0.129034D-02 -0.227218D-02 0.846245D-03 0.164560D-01 0.260836D-01 21 -0.346356D-03 0.390014D-04 -0.178039D-02 -0.157131D-01 -0.110296D-01 22 -0.271696D-01 0.437908D-02 0.181167D-01 0.135337D-03 0.201285D-03 23 0.752815D-02 0.915949D-04 -0.497454D-02 -0.975924D-04 0.768431D-03 24 0.180109D-01 -0.293244D-02 -0.106043D-01 -0.345203D-03 -0.169034D-03 25 -0.787514D-03 0.213189D-02 0.289816D-03 -0.228171D-02 0.156366D-02 26 0.123125D-02 -0.183671D-03 -0.788563D-03 -0.613514D-03 0.153522D-02 27 0.321338D-03 -0.139249D-02 -0.407899D-03 0.139806D-02 -0.107799D-02 28 0.126020D-03 -0.115420D-02 0.619717D-05 0.769833D-03 -0.347978D-03 29 -0.845491D-04 0.335386D-03 0.431681D-04 0.615619D-03 -0.134858D-02 30 -0.304270D-04 0.743742D-03 0.793866D-04 -0.377334D-03 0.282282D-03 21 22 23 24 25 21 0.265233D-01 22 -0.355459D-03 0.368251D-01 23 0.300222D-04 -0.178491D-01 0.260145D-01 24 -0.172163D-03 -0.174588D-01 0.113048D-01 0.201176D-01 25 0.132077D-02 0.212576D-02 0.129360D-02 0.733286D-03 0.137917D+00 26 0.343987D-03 0.857136D-03 -0.249249D-02 -0.381036D-03 -0.317090D+00 27 -0.103918D-02 0.742542D-03 -0.664359D-03 0.285744D-02 -0.602491D-01 28 -0.343221D-03 -0.904711D-03 -0.276275D-03 -0.383748D-03 -0.115955D+00 29 -0.351542D-03 -0.505211D-03 0.128477D-03 0.281512D-03 0.297273D+00 30 0.458865D-03 -0.372516D-03 0.134869D-03 -0.127028D-02 0.558111D-01 26 27 28 29 30 26 0.939796D+00 27 0.172637D+00 0.601697D-01 28 0.296874D+00 0.558495D-01 0.111704D+00 29 -0.870827D+00 -0.161662D+00 -0.303697D+00 0.883491D+00 30 -0.161330D+00 -0.434071D-01 -0.570463D-01 0.165166D+00 0.376172D-01 Leave Link 716 at Fri Apr 11 13:57:25 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Fri Apr 11 13:57:26 2008, MaxMem= 1258291200 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 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 2125.0395683332 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 Fri Apr 11 13:57:26 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. 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= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Fri Apr 11 13:57:30 2008, MaxMem= 1258291200 cpu: 10.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 2124.9768489888 hartrees. Leave Link 303 at Fri Apr 11 13:57:30 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 11 13:57:31 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234403. IEnd= 284439 IEndB= 284439 NGot=1258291200 MDV=1012634608 LenX=1012634608 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= -1682.74712538155 DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.74712538155 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 9.97D-05 BMatP= 9.97D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 GapD= 0.084 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.20D-04 MaxDP=9.06D-03 OVMax= 3.81D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.74717416196 Delta-E= -0.000048780409 Rises=F Damp=T DIIS: error= 5.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.74717416196 IErMin= 2 ErrMin= 5.38D-04 ErrMax= 5.38D-04 EMaxC= 1.00D-01 BMatC= 9.18D-05 BMatP= 9.97D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.38D-03 Coeff-Com: 0.486D+00 0.514D+00 Coeff-En: 0.456D+00 0.544D+00 Coeff: 0.486D+00 0.514D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.21D-04 MaxDP=4.02D-03 DE=-4.88D-05 OVMax= 1.73D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.74755474848 Delta-E= -0.000380586521 Rises=F Damp=F DIIS: error= 3.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.74755474848 IErMin= 3 ErrMin= 3.67D-04 ErrMax= 3.67D-04 EMaxC= 1.00D-01 BMatC= 6.45D-05 BMatP= 9.18D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 Coeff-Com: 0.309D+00 0.327D+00 0.364D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.308D+00 0.326D+00 0.366D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.26D-05 MaxDP=1.10D-03 DE=-3.81D-04 OVMax= 3.41D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.74762807745 Delta-E= -0.000073328964 Rises=F Damp=F DIIS: error= 6.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.74762807745 IErMin= 4 ErrMin= 6.17D-05 ErrMax= 6.17D-05 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 6.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.888D-01 0.419D-01 0.830D-01 0.786D+00 Coeff: 0.888D-01 0.419D-01 0.830D-01 0.786D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=7.82D-04 DE=-7.33D-05 OVMax= 6.79D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.74762951918 Delta-E= -0.000001441731 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.74762951918 IErMin= 5 ErrMin= 5.44D-05 ErrMax= 5.44D-05 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-01-0.368D-02 0.484D-02 0.543D+00 0.425D+00 Coeff: 0.317D-01-0.368D-02 0.484D-02 0.543D+00 0.425D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=2.36D-04 DE=-1.44D-06 OVMax= 2.40D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.74763034770 Delta-E= -0.000000828518 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.74763034770 IErMin= 6 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-03-0.921D-02-0.254D-01 0.107D+00 0.335D+00 0.593D+00 Coeff: -0.670D-03-0.921D-02-0.254D-01 0.107D+00 0.335D+00 0.593D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=9.75D-05 DE=-8.29D-07 OVMax= 1.63D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.74763057305 Delta-E= -0.000000225354 Rises=F Damp=F DIIS: error= 7.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.74763057305 IErMin= 7 ErrMin= 7.17D-06 ErrMax= 7.17D-06 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02-0.650D-02-0.183D-01 0.546D-01 0.225D+00 0.431D+00 Coeff-Com: 0.316D+00 Coeff: -0.149D-02-0.650D-02-0.183D-01 0.546D-01 0.225D+00 0.431D+00 Coeff: 0.316D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.72D-05 DE=-2.25D-07 OVMax= 6.60D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.74763059748 Delta-E= -0.000000024429 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.74763059748 IErMin= 8 ErrMin= 3.18D-06 ErrMax= 3.18D-06 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-03-0.216D-02-0.575D-02 0.914D-02 0.679D-01 0.150D+00 Coeff-Com: 0.235D+00 0.547D+00 Coeff: -0.621D-03-0.216D-02-0.575D-02 0.914D-02 0.679D-01 0.150D+00 Coeff: 0.235D+00 0.547D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.58D-07 MaxDP=1.10D-05 DE=-2.44D-08 OVMax= 3.64D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.74763059916 Delta-E= -0.000000001683 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.74763059916 IErMin= 9 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-03-0.678D-03-0.128D-02-0.339D-02 0.120D-01 0.382D-01 Coeff-Com: 0.122D+00 0.444D+00 0.389D+00 Coeff: -0.316D-03-0.678D-03-0.128D-02-0.339D-02 0.120D-01 0.382D-01 Coeff: 0.122D+00 0.444D+00 0.389D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=6.75D-06 DE=-1.68D-09 OVMax= 1.74D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.74763060057 Delta-E= -0.000000001403 Rises=F Damp=F DIIS: error= 7.45D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.74763060057 IErMin=10 ErrMin= 7.45D-07 ErrMax= 7.45D-07 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-04 0.824D-04 0.681D-03-0.606D-02-0.996D-02-0.117D-01 Coeff-Com: 0.455D-01 0.253D+00 0.261D+00 0.468D+00 Coeff: -0.407D-04 0.824D-04 0.681D-03-0.606D-02-0.996D-02-0.117D-01 Coeff: 0.455D-01 0.253D+00 0.261D+00 0.468D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=3.88D-06 DE=-1.40D-09 OVMax= 5.42D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.74763060070 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.74763060070 IErMin=11 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-05 0.103D-03 0.469D-03-0.290D-02-0.641D-02-0.108D-01 Coeff-Com: 0.120D-01 0.978D-01 0.895D-01 0.301D+00 0.519D+00 Coeff: 0.821D-05 0.103D-03 0.469D-03-0.290D-02-0.641D-02-0.108D-01 Coeff: 0.120D-01 0.978D-01 0.895D-01 0.301D+00 0.519D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=1.13D-06 DE=-1.34D-10 OVMax= 2.45D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.74763060073 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.74763060073 IErMin=12 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 5.67D-12 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04 0.772D-04 0.201D-03-0.770D-03-0.259D-02-0.566D-02 Coeff-Com: -0.139D-02 0.911D-02-0.164D-02 0.102D+00 0.384D+00 0.517D+00 Coeff: 0.229D-04 0.772D-04 0.201D-03-0.770D-03-0.259D-02-0.566D-02 Coeff: -0.139D-02 0.911D-02-0.164D-02 0.102D+00 0.384D+00 0.517D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=6.05D-07 DE=-3.00D-11 OVMax= 1.50D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.74763060073 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.74763060073 IErMin=13 ErrMin= 5.15D-08 ErrMax= 5.15D-08 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 5.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-04 0.335D-04 0.627D-04-0.776D-04-0.823D-03-0.222D-02 Coeff-Com: -0.235D-02-0.756D-02-0.116D-01 0.245D-01 0.178D+00 0.380D+00 Coeff-Com: 0.442D+00 Coeff: 0.123D-04 0.335D-04 0.627D-04-0.776D-04-0.823D-03-0.222D-02 Coeff: -0.235D-02-0.756D-02-0.116D-01 0.245D-01 0.178D+00 0.380D+00 Coeff: 0.442D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.95D-07 DE=-2.27D-12 OVMax= 6.96D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.74763060074 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.42D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.74763060074 IErMin=14 ErrMin= 2.42D-08 ErrMax= 2.42D-08 EMaxC= 1.00D-01 BMatC= 9.84D-14 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-05 0.805D-05-0.281D-06 0.810D-04-0.882D-05-0.238D-03 Coeff-Com: -0.150D-02-0.613D-02-0.671D-02-0.453D-02 0.329D-01 0.130D+00 Coeff-Com: 0.260D+00 0.597D+00 Coeff: 0.329D-05 0.805D-05-0.281D-06 0.810D-04-0.882D-05-0.238D-03 Coeff: -0.150D-02-0.613D-02-0.671D-02-0.453D-02 0.329D-01 0.130D+00 Coeff: 0.260D+00 0.597D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.44D-09 MaxDP=7.15D-08 DE=-8.19D-12 OVMax= 3.00D-07 SCF Done: E(RB+HF-LYP) = -1682.74763060 A.U. after 14 cycles Convg = 0.4440D-08 -V/T = 2.4864 S**2 = 0.0000 KE= 1.132123057597D+03 PE=-8.359758896584D+03 EE= 3.419911359398D+03 Leave Link 502 at Fri Apr 11 13:58:15 2008, MaxMem= 1258291200 cpu: 142.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 194 NBasis= 194 NAE= 83 NBE= 83 NFC= 0 NFV= 0 NROrb= 194 NOA= 83 NOB= 83 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.11103716D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84303724D-01 Leave Link 801 at Fri Apr 11 13:58:15 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Fri Apr 11 13:58:23 2008, MaxMem= 1258291200 cpu: 23.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 10. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Apr 11 13:58:23 2008, MaxMem= 1258291200 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291118. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Apr 11 13:59:31 2008, MaxMem= 1258291200 cpu: 268.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291118 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 246256364. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 2 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 7.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 53 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.283636D+03 2 -0.194016D+02 0.330222D+03 3 -0.241142D+02 0.104557D+02 0.259327D+03 Isotropic polarizability for W= 0.000000 291.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Apr 11 14:00:44 2008, MaxMem= 1258291200 cpu: 257.9 (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 -- -19.27462 -10.35510 -4.34452 -4.29828 -4.29810 Alpha occ. eigenvalues -- -4.29780 -4.28944 -4.28917 -4.28914 -4.28091 Alpha occ. eigenvalues -- -2.85545 -2.84930 -2.84743 -2.80703 -2.80659 Alpha occ. eigenvalues -- -2.80638 -2.80533 -2.80515 -2.80490 -2.80438 Alpha occ. eigenvalues -- -2.80397 -2.80318 -2.79821 -2.79765 -2.79732 Alpha occ. eigenvalues -- -2.79680 -2.79656 -2.79570 -2.79556 -2.79540 Alpha occ. eigenvalues -- -2.79498 -2.79026 -2.78723 -2.78710 -1.19151 Alpha occ. eigenvalues -- -0.59037 -0.48706 -0.48666 -0.47768 -0.35997 Alpha occ. eigenvalues -- -0.33902 -0.33197 -0.32802 -0.32552 -0.32267 Alpha occ. eigenvalues -- -0.31763 -0.31059 -0.30962 -0.30632 -0.30373 Alpha occ. eigenvalues -- -0.29992 -0.29666 -0.29333 -0.29312 -0.29038 Alpha occ. eigenvalues -- -0.28364 -0.28214 -0.28089 -0.27372 -0.27354 Alpha occ. eigenvalues -- -0.27139 -0.26873 -0.26834 -0.26696 -0.26612 Alpha occ. eigenvalues -- -0.26371 -0.26350 -0.26266 -0.26169 -0.26003 Alpha occ. eigenvalues -- -0.25888 -0.25758 -0.25551 -0.25436 -0.25385 Alpha occ. eigenvalues -- -0.25272 -0.25040 -0.24952 -0.24616 -0.24565 Alpha occ. eigenvalues -- -0.21466 -0.19316 -0.18276 Alpha virt. eigenvalues -- -0.09846 -0.08730 -0.08375 -0.06900 -0.06113 Alpha virt. eigenvalues -- -0.04461 -0.04036 -0.02872 -0.01255 -0.00636 Alpha virt. eigenvalues -- 0.00216 0.01968 0.02117 0.02848 0.03000 Alpha virt. eigenvalues -- 0.03153 0.03252 0.03900 0.04296 0.04422 Alpha virt. eigenvalues -- 0.05012 0.05616 0.05771 0.06236 0.06736 Alpha virt. eigenvalues -- 0.07186 0.07767 0.07810 0.08071 0.08232 Alpha virt. eigenvalues -- 0.08349 0.09131 0.09389 0.09448 0.10120 Alpha virt. eigenvalues -- 0.10305 0.11155 0.11305 0.12968 0.13101 Alpha virt. eigenvalues -- 0.18202 0.19618 0.20618 0.21651 0.23111 Alpha virt. eigenvalues -- 0.24199 0.25448 0.25678 0.26540 0.26564 Alpha virt. eigenvalues -- 0.27199 0.28477 0.29226 0.31651 0.31852 Alpha virt. eigenvalues -- 0.39485 0.40056 0.53356 0.59530 0.64113 Alpha virt. eigenvalues -- 0.65361 0.66421 0.68523 0.69054 0.69390 Alpha virt. eigenvalues -- 0.72347 0.73884 0.74001 0.77385 0.77620 Alpha virt. eigenvalues -- 0.79464 0.81209 0.82827 0.83308 0.83492 Alpha virt. eigenvalues -- 0.86097 0.88772 0.89644 0.89704 0.93418 Alpha virt. eigenvalues -- 0.94725 0.96641 0.98908 0.99287 1.01775 Alpha virt. eigenvalues -- 1.03568 1.05527 1.12746 1.13809 1.14125 Alpha virt. eigenvalues -- 1.14423 1.17564 1.18075 1.27368 1.27450 Alpha virt. eigenvalues -- 1.28233 1.28902 1.32841 1.34014 1.35840 Alpha virt. eigenvalues -- 1.35904 1.40573 1.65241 1.74056 1.90751 Alpha virt. eigenvalues -- 2.04878 2.05993 2.38271 3.04111 3.92529 Alpha virt. eigenvalues -- 10.25068 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.307719 -0.052849 -0.051701 -0.232866 -0.236493 -0.014417 2 Cu -0.052849 19.089282 0.030383 0.005879 -0.083691 -0.026690 3 Cu -0.051701 0.030383 19.068341 -0.085735 0.006080 -0.027348 4 Cu -0.232866 0.005879 -0.085735 19.251904 0.097080 -0.058981 5 Cu -0.236493 -0.083691 0.006080 0.097080 19.279018 -0.060573 6 Cu -0.014417 -0.026690 -0.027348 -0.058981 -0.060573 19.131781 7 Cu 0.020571 0.070279 0.069992 -0.068722 -0.071170 0.032303 8 Cu 0.070581 0.067200 0.066431 -0.023790 -0.023732 -0.060718 9 C 0.159303 0.010215 0.010063 0.011329 0.011030 0.002220 10 O 0.042452 -0.011189 -0.010992 -0.001785 -0.001965 -0.000465 7 8 9 10 1 Cu 0.020571 0.070581 0.159303 0.042452 2 Cu 0.070279 0.067200 0.010215 -0.011189 3 Cu 0.069992 0.066431 0.010063 -0.010992 4 Cu -0.068722 -0.023790 0.011329 -0.001785 5 Cu -0.071170 -0.023732 0.011030 -0.001965 6 Cu 0.032303 -0.060718 0.002220 -0.000465 7 Cu 18.978662 0.015519 0.000874 -0.003904 8 Cu 0.015519 18.960219 -0.002164 -0.000029 9 C 0.000874 -0.002164 5.106871 0.559346 10 O -0.003904 -0.000029 0.559346 7.531885 Mulliken atomic charges: 1 1 Cu -0.012300 2 Cu -0.098819 3 Cu -0.075513 4 Cu 0.105687 5 Cu 0.084416 6 Cu 0.082888 7 Cu -0.044403 8 Cu -0.069515 9 C 0.130913 10 O -0.103353 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.012300 2 Cu -0.098819 3 Cu -0.075513 4 Cu 0.105687 5 Cu 0.084416 6 Cu 0.082888 7 Cu -0.044403 8 Cu -0.069515 9 C 0.130913 10 O -0.103353 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cu -0.131998 2 Cu -0.100017 3 Cu -0.082238 4 Cu 0.035152 5 Cu 0.028969 6 Cu 0.071283 7 Cu 0.015915 8 Cu -0.005529 9 C 1.132494 10 O -0.964030 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.131998 2 Cu -0.100017 3 Cu -0.082238 4 Cu 0.035152 5 Cu 0.028969 6 Cu 0.071283 7 Cu 0.015915 8 Cu -0.005529 9 C 1.132494 10 O -0.964030 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3942.0388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5498 Y= -0.0283 Z= 0.2454 Tot= 1.5693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.3821 YY= -117.8923 ZZ= -115.7542 XY= 2.5491 XZ= -6.8635 YZ= -1.3569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2941 YY= -3.2161 ZZ= -1.0780 XY= 2.5491 XZ= -6.8635 YZ= -1.3569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9780 YYY= 309.3175 ZZZ= -100.4270 XYY= -11.6127 XXY= 90.8552 XXZ= -22.5836 XZZ= 2.3965 YZZ= 90.3614 YYZ= -21.3101 XYZ= 2.9702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1191.2984 YYYY= -2888.0036 ZZZZ= -999.3047 XXXY= 161.1284 XXXZ= 126.1775 YYYX= 247.7398 YYYZ= -59.9817 ZZZX= 124.4631 ZZZY= -10.4405 XXYY= -635.5167 XXZZ= -361.4065 YYZZ= -599.8234 XXYZ= -15.9440 YYXZ= 30.4698 ZZXY= 56.7882 N-N= 2.124976848989D+03 E-N=-8.359758904272D+03 KE= 1.132123057597D+03 Exact polarizability: 283.636 -19.402 330.222 -24.114 10.456 259.327 Approx polarizability: 670.697 -32.446 770.702 -79.892 15.420 595.831 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 11 14:00:45 2008, MaxMem= 1258291200 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-6.09723279D-01-1.11149222D-02 9.65647743D-02 Polarizability= 2.83635897D+02-1.94016387D+01 3.30222494D+02 -2.41142162D+01 1.04556630D+01 2.59326763D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000166147 -0.000381069 -0.000041937 2 29 -0.000096779 0.000016688 -0.000135520 3 29 0.000186478 -0.000019123 0.000043350 4 29 0.000024864 -0.000016724 -0.000008260 5 29 -0.000111284 0.000067768 -0.000212191 6 29 0.000014906 0.000071217 -0.000000054 7 29 -0.000139431 -0.000179495 0.000161698 8 29 0.000042876 0.000202561 0.000124032 9 6 -0.000674932 0.001483102 0.000345661 10 8 0.000587154 -0.001244924 -0.000276780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483102 RMS 0.000415922 Leave Link 716 at Fri Apr 11 14:00:45 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Fri Apr 11 14:00:45 2008, MaxMem= 1258291200 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 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 2125.0395683332 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 Fri Apr 11 14:00:46 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. 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= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Fri Apr 11 14:00:50 2008, MaxMem= 1258291200 cpu: 9.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 2125.1022876777 hartrees. Leave Link 303 at Fri Apr 11 14:00:50 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 11 14:00:50 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234403. IEnd= 284439 IEndB= 284439 NGot=1258291200 MDV=1012634608 LenX=1012634608 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= -1682.74684279120 DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.74684279120 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 9.97D-05 BMatP= 9.97D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 GapD= 0.085 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.18D-04 MaxDP=9.49D-03 OVMax= 3.92D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.74688953201 Delta-E= -0.000046740815 Rises=F Damp=T DIIS: error= 5.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.74688953201 IErMin= 2 ErrMin= 5.63D-04 ErrMax= 5.63D-04 EMaxC= 1.00D-01 BMatC= 9.29D-05 BMatP= 9.97D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.63D-03 Coeff-Com: 0.488D+00 0.512D+00 Coeff-En: 0.458D+00 0.542D+00 Coeff: 0.488D+00 0.512D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=4.03D-03 DE=-4.67D-05 OVMax= 1.80D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.74727192106 Delta-E= -0.000382389045 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.74727192106 IErMin= 3 ErrMin= 3.61D-04 ErrMax= 3.61D-04 EMaxC= 1.00D-01 BMatC= 6.43D-05 BMatP= 9.29D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: 0.311D+00 0.324D+00 0.365D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.310D+00 0.323D+00 0.367D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.24D-05 MaxDP=1.12D-03 DE=-3.82D-04 OVMax= 3.48D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.74734554549 Delta-E= -0.000073624434 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.74734554549 IErMin= 4 ErrMin= 6.45D-05 ErrMax= 6.45D-05 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 6.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-01 0.409D-01 0.864D-01 0.782D+00 Coeff: 0.906D-01 0.409D-01 0.864D-01 0.782D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=8.23D-04 DE=-7.36D-05 OVMax= 7.09D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.74734701491 Delta-E= -0.000001469419 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.74734701491 IErMin= 5 ErrMin= 5.72D-05 ErrMax= 5.72D-05 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-01-0.390D-02 0.690D-02 0.547D+00 0.417D+00 Coeff: 0.333D-01-0.390D-02 0.690D-02 0.547D+00 0.417D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=2.30D-04 DE=-1.47D-06 OVMax= 2.25D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.74734783737 Delta-E= -0.000000822458 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.74734783737 IErMin= 6 ErrMin= 3.26D-05 ErrMax= 3.26D-05 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-03-0.954D-02-0.253D-01 0.138D+00 0.353D+00 0.543D+00 Coeff: 0.906D-03-0.954D-02-0.253D-01 0.138D+00 0.353D+00 0.543D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=1.08D-04 DE=-8.22D-07 OVMax= 1.66D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.74734808767 Delta-E= -0.000000250298 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.74734808767 IErMin= 7 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 7.82D-08 BMatP= 3.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02-0.712D-02-0.206D-01 0.615D-01 0.248D+00 0.431D+00 Coeff-Com: 0.289D+00 Coeff: -0.167D-02-0.712D-02-0.206D-01 0.615D-01 0.248D+00 0.431D+00 Coeff: 0.289D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=4.27D-05 DE=-2.50D-07 OVMax= 7.31D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.74734815134 Delta-E= -0.000000063676 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.74734815134 IErMin= 8 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 7.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-03-0.262D-02-0.697D-02 0.137D-01 0.856D-01 0.160D+00 Coeff-Com: 0.169D+00 0.582D+00 Coeff: -0.662D-03-0.262D-02-0.697D-02 0.137D-01 0.856D-01 0.160D+00 Coeff: 0.169D+00 0.582D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.76D-07 MaxDP=1.35D-05 DE=-6.37D-08 OVMax= 4.84D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.74734815296 Delta-E= -0.000000001617 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.74734815296 IErMin= 9 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03-0.569D-03-0.856D-03-0.427D-02 0.957D-02 0.261D-01 Coeff-Com: 0.676D-01 0.457D+00 0.445D+00 Coeff: -0.224D-03-0.569D-03-0.856D-03-0.427D-02 0.957D-02 0.261D-01 Coeff: 0.676D-01 0.457D+00 0.445D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=8.89D-06 DE=-1.62D-09 OVMax= 1.93D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.74734815428 Delta-E= -0.000000001321 Rises=F Damp=F DIIS: error= 6.32D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.74734815428 IErMin=10 ErrMin= 6.32D-07 ErrMax= 6.32D-07 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-04 0.285D-04 0.602D-03-0.563D-02-0.835D-02-0.973D-02 Coeff-Com: 0.206D-01 0.252D+00 0.283D+00 0.468D+00 Coeff: -0.436D-04 0.285D-04 0.602D-03-0.563D-02-0.835D-02-0.973D-02 Coeff: 0.206D-01 0.252D+00 0.283D+00 0.468D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=3.27D-06 DE=-1.32D-09 OVMax= 5.61D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.74734815441 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.74734815441 IErMin=11 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-04 0.106D-03 0.482D-03-0.277D-02-0.664D-02-0.105D-01 Coeff-Com: 0.790D-03 0.890D-01 0.907D-01 0.311D+00 0.527D+00 Coeff: 0.114D-04 0.106D-03 0.482D-03-0.277D-02-0.664D-02-0.105D-01 Coeff: 0.790D-03 0.890D-01 0.907D-01 0.311D+00 0.527D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=9.59D-07 DE=-1.31D-10 OVMax= 2.57D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.74734815443 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 9.73D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.74734815443 IErMin=12 ErrMin= 9.73D-08 ErrMax= 9.73D-08 EMaxC= 1.00D-01 BMatC= 3.57D-12 BMatP= 2.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-04 0.823D-04 0.224D-03-0.872D-03-0.301D-02-0.550D-02 Coeff-Com: -0.302D-02 0.126D-01 0.284D-02 0.117D+00 0.332D+00 0.548D+00 Coeff: 0.232D-04 0.823D-04 0.224D-03-0.872D-03-0.301D-02-0.550D-02 Coeff: -0.302D-02 0.126D-01 0.284D-02 0.117D+00 0.332D+00 0.548D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=4.20D-07 DE=-1.96D-11 OVMax= 1.43D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.74734815444 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.64D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.74734815444 IErMin=13 ErrMin= 5.64D-08 ErrMax= 5.64D-08 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 3.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-04 0.343D-04 0.618D-04-0.970D-04-0.859D-03-0.188D-02 Coeff-Com: -0.193D-02-0.567D-02-0.117D-01 0.260D-01 0.122D+00 0.419D+00 Coeff-Com: 0.454D+00 Coeff: 0.117D-04 0.343D-04 0.618D-04-0.970D-04-0.859D-03-0.188D-02 Coeff: -0.193D-02-0.567D-02-0.117D-01 0.260D-01 0.122D+00 0.419D+00 Coeff: 0.454D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.90D-07 DE=-9.55D-12 OVMax= 7.43D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.74734815444 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.74734815444 IErMin=14 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 1.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-05 0.935D-05-0.107D-05 0.744D-04-0.224D-04-0.186D-03 Coeff-Com: -0.865D-03-0.578D-02-0.786D-02-0.437D-02 0.222D-01 0.154D+00 Coeff-Com: 0.279D+00 0.564D+00 Coeff: 0.296D-05 0.935D-05-0.107D-05 0.744D-04-0.224D-04-0.186D-03 Coeff: -0.865D-03-0.578D-02-0.786D-02-0.437D-02 0.222D-01 0.154D+00 Coeff: 0.279D+00 0.564D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.11D-09 MaxDP=8.63D-08 DE= 1.82D-12 OVMax= 2.92D-07 SCF Done: E(RB+HF-LYP) = -1682.74734815 A.U. after 14 cycles Convg = 0.4113D-08 -V/T = 2.4864 S**2 = 0.0000 KE= 1.132115100779D+03 PE=-8.359835298588D+03 EE= 3.419870561977D+03 Leave Link 502 at Fri Apr 11 14:01:33 2008, MaxMem= 1258291200 cpu: 137.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 194 NBasis= 194 NAE= 83 NBE= 83 NFC= 0 NFV= 0 NROrb= 194 NOA= 83 NOB= 83 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.11376092D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84919180D-01 Leave Link 801 at Fri Apr 11 14:01:34 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Fri Apr 11 14:01:43 2008, MaxMem= 1258291200 cpu: 23.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 10. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Apr 11 14:01:44 2008, MaxMem= 1258291200 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291118. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Apr 11 14:02:52 2008, MaxMem= 1258291200 cpu: 269.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291118 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 246256364. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 2 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 9.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 53 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.283848D+03 2 -0.213692D+02 0.332218D+03 3 -0.257215D+02 0.102053D+02 0.259745D+03 Isotropic polarizability for W= 0.000000 291.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Apr 11 14:04:04 2008, MaxMem= 1258291200 cpu: 261.2 (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 -- -19.27357 -10.35397 -4.34505 -4.29970 -4.29951 Alpha occ. eigenvalues -- -4.29907 -4.29084 -4.29033 -4.29015 -4.28264 Alpha occ. eigenvalues -- -2.85592 -2.84992 -2.84798 -2.80841 -2.80799 Alpha occ. eigenvalues -- -2.80765 -2.80673 -2.80660 -2.80617 -2.80576 Alpha occ. eigenvalues -- -2.80535 -2.80449 -2.79993 -2.79856 -2.79828 Alpha occ. eigenvalues -- -2.79778 -2.79763 -2.79733 -2.79716 -2.79635 Alpha occ. eigenvalues -- -2.79597 -2.79201 -2.78892 -2.78875 -1.18991 Alpha occ. eigenvalues -- -0.58828 -0.48515 -0.48471 -0.47673 -0.36117 Alpha occ. eigenvalues -- -0.34004 -0.33269 -0.32884 -0.32627 -0.32388 Alpha occ. eigenvalues -- -0.31847 -0.31179 -0.31085 -0.30753 -0.30505 Alpha occ. eigenvalues -- -0.30134 -0.29795 -0.29451 -0.29438 -0.29162 Alpha occ. eigenvalues -- -0.28498 -0.28353 -0.28209 -0.27483 -0.27473 Alpha occ. eigenvalues -- -0.27255 -0.27012 -0.26967 -0.26840 -0.26729 Alpha occ. eigenvalues -- -0.26493 -0.26476 -0.26425 -0.26293 -0.26144 Alpha occ. eigenvalues -- -0.26020 -0.25895 -0.25661 -0.25596 -0.25539 Alpha occ. eigenvalues -- -0.25404 -0.25152 -0.25071 -0.24764 -0.24714 Alpha occ. eigenvalues -- -0.21594 -0.19514 -0.18328 Alpha virt. eigenvalues -- -0.09836 -0.08670 -0.08588 -0.06944 -0.06258 Alpha virt. eigenvalues -- -0.04689 -0.04134 -0.03030 -0.01472 -0.00896 Alpha virt. eigenvalues -- 0.00383 0.01691 0.02098 0.02590 0.02715 Alpha virt. eigenvalues -- 0.03237 0.03410 0.03527 0.04215 0.04258 Alpha virt. eigenvalues -- 0.04947 0.05356 0.05652 0.05748 0.06335 Alpha virt. eigenvalues -- 0.06797 0.07444 0.07854 0.08402 0.08585 Alpha virt. eigenvalues -- 0.08824 0.08942 0.09114 0.09269 0.09566 Alpha virt. eigenvalues -- 0.09665 0.11000 0.11241 0.12678 0.12953 Alpha virt. eigenvalues -- 0.18270 0.19571 0.20492 0.21512 0.23010 Alpha virt. eigenvalues -- 0.24097 0.25286 0.25602 0.26411 0.26721 Alpha virt. eigenvalues -- 0.27022 0.28191 0.29156 0.31405 0.31704 Alpha virt. eigenvalues -- 0.39698 0.40203 0.53622 0.59435 0.64076 Alpha virt. eigenvalues -- 0.65252 0.66703 0.68491 0.68945 0.69417 Alpha virt. eigenvalues -- 0.72190 0.73837 0.74116 0.77367 0.77620 Alpha virt. eigenvalues -- 0.79385 0.81175 0.82692 0.83190 0.83557 Alpha virt. eigenvalues -- 0.85918 0.88632 0.89541 0.89551 0.93226 Alpha virt. eigenvalues -- 0.94579 0.96469 0.98783 0.99164 1.01697 Alpha virt. eigenvalues -- 1.03411 1.05373 1.12700 1.13702 1.14004 Alpha virt. eigenvalues -- 1.14375 1.17370 1.18000 1.27265 1.27313 Alpha virt. eigenvalues -- 1.28020 1.28775 1.32741 1.33919 1.35699 Alpha virt. eigenvalues -- 1.35802 1.40510 1.65436 1.73952 1.90871 Alpha virt. eigenvalues -- 2.04833 2.05363 2.38264 3.04054 3.92322 Alpha virt. eigenvalues -- 10.25185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.292438 -0.042746 -0.042728 -0.236213 -0.229082 -0.015982 2 Cu -0.042746 19.036039 0.026457 0.001593 -0.090149 -0.024477 3 Cu -0.042728 0.026457 19.055878 -0.089968 0.001627 -0.022115 4 Cu -0.236213 0.001593 -0.089968 19.305447 0.097766 -0.058115 5 Cu -0.229082 -0.090149 0.001627 0.097766 19.270592 -0.057496 6 Cu -0.015982 -0.024477 -0.022115 -0.058115 -0.057496 19.105395 7 Cu 0.016318 0.072004 0.071045 -0.074563 -0.070675 0.034581 8 Cu 0.075214 0.066510 0.066803 -0.029487 -0.027750 -0.059337 9 C 0.157354 0.010290 0.010238 0.011177 0.010982 0.002191 10 O 0.041579 -0.010633 -0.010674 -0.001882 -0.001745 -0.000424 7 8 9 10 1 Cu 0.016318 0.075214 0.157354 0.041579 2 Cu 0.072004 0.066510 0.010290 -0.010633 3 Cu 0.071045 0.066803 0.010238 -0.010674 4 Cu -0.074563 -0.029487 0.011177 -0.001882 5 Cu -0.070675 -0.027750 0.010982 -0.001745 6 Cu 0.034581 -0.059337 0.002191 -0.000424 7 Cu 19.014474 0.020807 0.001247 -0.004045 8 Cu 0.020807 18.985450 -0.002402 -0.000011 9 C 0.001247 -0.002402 5.104484 0.562056 10 O -0.004045 -0.000011 0.562056 7.519526 Mulliken atomic charges: 1 1 Cu -0.016152 2 Cu -0.044887 3 Cu -0.066563 4 Cu 0.074246 5 Cu 0.095930 6 Cu 0.095779 7 Cu -0.081192 8 Cu -0.095797 9 C 0.132383 10 O -0.093748 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.016152 2 Cu -0.044887 3 Cu -0.066563 4 Cu 0.074246 5 Cu 0.095930 6 Cu 0.095779 7 Cu -0.081192 8 Cu -0.095797 9 C 0.132383 10 O -0.093748 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cu -0.128953 2 Cu -0.049250 3 Cu -0.065656 4 Cu 0.019989 5 Cu 0.027757 6 Cu 0.084936 7 Cu -0.026943 8 Cu -0.043914 9 C 1.120841 10 O -0.938808 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.128953 2 Cu -0.049250 3 Cu -0.065656 4 Cu 0.019989 5 Cu 0.027757 6 Cu 0.084936 7 Cu -0.026943 8 Cu -0.043914 9 C 1.120841 10 O -0.938808 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3942.5692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1702 Y= -0.2242 Z= 0.0057 Tot= 1.1915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.0241 YY= -117.6844 ZZ= -116.0334 XY= 1.0201 XZ= -5.5515 YZ= -1.1385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8899 YY= -2.7704 ZZ= -1.1195 XY= 1.0201 XZ= -5.5515 YZ= -1.1385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.1046 YYY= 303.7624 ZZZ= -102.4305 XYY= -0.4604 XXY= 90.0738 XXZ= -24.2117 XZZ= 10.0540 YZZ= 90.4107 YYZ= -23.8483 XYZ= 2.3676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1197.7631 YYYY= -2865.2522 ZZZZ= -1001.5211 XXXY= 147.6805 XXXZ= 141.0578 YYYX= 228.3526 YYYZ= -55.5713 ZZZX= 132.1707 ZZZY= -8.7802 XXYY= -642.0945 XXZZ= -365.4046 YYZZ= -603.0388 XXYZ= -14.6006 YYXZ= 36.6767 ZZXY= 52.4571 N-N= 2.125102287678D+03 E-N=-8.359835295568D+03 KE= 1.132115100779D+03 Exact polarizability: 283.848 -21.369 332.218 -25.721 10.205 259.745 Approx polarizability: 673.136 -35.738 767.536 -82.609 14.126 596.800 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 11 14:04:06 2008, MaxMem= 1258291200 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 4.60400780D-01-8.82051407D-02 2.24326305D-03 Polarizability= 2.83847923D+02-2.13691626D+01 3.32218376D+02 -2.57214735D+01 1.02052691D+01 2.59745344D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000090180 0.000028969 -0.000065051 2 29 0.000161821 0.000021678 0.000070199 3 29 -0.000122334 0.000037289 -0.000084365 4 29 -0.000091446 0.000009004 -0.000052578 5 29 0.000064442 0.000020636 0.000173972 6 29 0.000095126 -0.000135504 -0.000112092 7 29 -0.000002982 0.000106923 -0.000062269 8 29 -0.000142892 -0.000116795 0.000035971 9 6 0.000767147 -0.001182124 -0.000066156 10 8 -0.000638702 0.001209925 0.000162368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209925 RMS 0.000369391 Leave Link 716 at Fri Apr 11 14:04:06 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Fri Apr 11 14:04:06 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 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 2125.0395683332 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 Fri Apr 11 14:04:06 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. 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= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Fri Apr 11 14:04:11 2008, MaxMem= 1258291200 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 2124.5824760705 hartrees. Leave Link 303 at Fri Apr 11 14:04:11 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 11 14:04:12 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234403. IEnd= 284439 IEndB= 284439 NGot=1258291200 MDV=1012634608 LenX=1012634608 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= -1682.74707617622 DIIS: error= 1.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.74707617622 IErMin= 1 ErrMin= 1.48D-03 ErrMax= 1.48D-03 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.36D-04 MaxDP=6.30D-03 OVMax= 4.34D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.74717448102 Delta-E= -0.000098304799 Rises=F Damp=T DIIS: error= 6.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.74717448102 IErMin= 2 ErrMin= 6.06D-04 ErrMax= 6.06D-04 EMaxC= 1.00D-01 BMatC= 9.10D-05 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.06D-03 Coeff-Com: 0.463D+00 0.537D+00 Coeff-En: 0.415D+00 0.585D+00 Coeff: 0.463D+00 0.537D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.94D-04 MaxDP=3.11D-03 DE=-9.83D-05 OVMax= 2.01D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.74760000681 Delta-E= -0.000425525787 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.74760000681 IErMin= 3 ErrMin= 3.88D-04 ErrMax= 3.88D-04 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 9.10D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: 0.307D+00 0.275D+00 0.418D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.306D+00 0.274D+00 0.420D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.86D-05 MaxDP=1.32D-03 DE=-4.26D-04 OVMax= 3.34D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.74765734102 Delta-E= -0.000057334219 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.74765734102 IErMin= 4 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 5.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.134D+00-0.105D-01 0.278D+00 0.598D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.134D+00-0.105D-01 0.278D+00 0.599D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=4.90D-04 DE=-5.73D-05 OVMax= 1.61D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.74766553142 Delta-E= -0.000008190393 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.74766553142 IErMin= 5 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 3.90D-06 BMatP= 1.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.743D-01-0.389D-01 0.153D+00 0.460D+00 0.352D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.203D+00 0.797D+00 Coeff: 0.742D-01-0.388D-01 0.152D+00 0.460D+00 0.352D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=3.32D-04 DE=-8.19D-06 OVMax= 4.70D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.74766802187 Delta-E= -0.000002490448 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.74766802187 IErMin= 6 ErrMin= 4.55D-05 ErrMax= 4.55D-05 EMaxC= 1.00D-01 BMatC= 5.44D-07 BMatP= 3.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-01-0.179D-01 0.948D-02 0.127D+00 0.297D+00 0.572D+00 Coeff: 0.130D-01-0.179D-01 0.948D-02 0.127D+00 0.297D+00 0.572D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=1.22D-04 DE=-2.49D-06 OVMax= 2.38D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.74766843975 Delta-E= -0.000000417881 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.74766843975 IErMin= 7 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 5.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.843D-02-0.115D-01 0.372D-01 0.195D+00 0.428D+00 Coeff-Com: 0.358D+00 Coeff: 0.141D-02-0.843D-02-0.115D-01 0.372D-01 0.195D+00 0.428D+00 Coeff: 0.358D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=5.61D-05 DE=-4.18D-07 OVMax= 7.50D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.74766851264 Delta-E= -0.000000072894 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.74766851264 IErMin= 8 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-03-0.118D-02-0.599D-02-0.399D-02 0.542D-01 0.120D+00 Coeff-Com: 0.205D+00 0.633D+00 Coeff: -0.817D-03-0.118D-02-0.599D-02-0.399D-02 0.542D-01 0.120D+00 Coeff: 0.205D+00 0.633D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.39D-07 MaxDP=2.07D-05 DE=-7.29D-08 OVMax= 4.96D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.74766851787 Delta-E= -0.000000005226 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.74766851787 IErMin= 9 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 4.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-03-0.220D-03-0.362D-02-0.660D-02 0.194D-01 0.482D-01 Coeff-Com: 0.109D+00 0.436D+00 0.399D+00 Coeff: -0.844D-03-0.220D-03-0.362D-02-0.660D-02 0.194D-01 0.482D-01 Coeff: 0.109D+00 0.436D+00 0.399D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=6.29D-06 DE=-5.23D-09 OVMax= 1.10D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.74766851898 Delta-E= -0.000000001109 Rises=F Damp=F DIIS: error= 9.57D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.74766851898 IErMin=10 ErrMin= 9.57D-07 ErrMax= 9.57D-07 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-03 0.111D-03-0.114D-02-0.434D-02-0.105D-02 0.258D-02 Coeff-Com: 0.295D-01 0.189D+00 0.277D+00 0.509D+00 Coeff: -0.433D-03 0.111D-03-0.114D-02-0.434D-02-0.105D-02 0.258D-02 Coeff: 0.295D-01 0.189D+00 0.277D+00 0.509D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.77D-06 DE=-1.11D-09 OVMax= 6.57D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.74766851917 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.74766851917 IErMin=11 ErrMin= 3.17D-07 ErrMax= 3.17D-07 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-04 0.765D-04-0.104D-04-0.136D-02-0.330D-02-0.666D-02 Coeff-Com: 0.981D-03 0.439D-01 0.558D-01 0.296D+00 0.615D+00 Coeff: -0.660D-04 0.765D-04-0.104D-04-0.136D-02-0.330D-02-0.666D-02 Coeff: 0.981D-03 0.439D-01 0.558D-01 0.296D+00 0.615D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=7.88D-08 MaxDP=1.48D-06 DE=-1.90D-10 OVMax= 4.35D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.74766851919 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.74766851919 IErMin=12 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-04 0.216D-04 0.177D-03-0.217D-03-0.221D-02-0.508D-02 Coeff-Com: -0.455D-02-0.228D-02-0.560D-02 0.153D+00 0.504D+00 0.363D+00 Coeff: 0.318D-04 0.216D-04 0.177D-03-0.217D-03-0.221D-02-0.508D-02 Coeff: -0.455D-02-0.228D-02-0.560D-02 0.153D+00 0.504D+00 0.363D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=9.81D-07 DE=-2.00D-11 OVMax= 1.38D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.74766851920 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.74766851920 IErMin=13 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 5.50D-13 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-04 0.383D-05 0.113D-03 0.602D-04-0.848D-03-0.194D-02 Coeff-Com: -0.249D-02-0.756D-02-0.107D-01 0.322D-01 0.187D+00 0.191D+00 Coeff-Com: 0.613D+00 Coeff: 0.300D-04 0.383D-05 0.113D-03 0.602D-04-0.848D-03-0.194D-02 Coeff: -0.249D-02-0.756D-02-0.107D-01 0.322D-01 0.187D+00 0.191D+00 Coeff: 0.613D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.72D-07 DE=-1.68D-11 OVMax= 5.96D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.74766851920 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.74766851920 IErMin=14 ErrMin= 2.35D-08 ErrMax= 2.35D-08 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 5.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-04-0.185D-05 0.480D-04 0.788D-04-0.256D-03-0.568D-03 Coeff-Com: -0.114D-02-0.515D-02-0.717D-02 0.237D-02 0.591D-01 0.942D-01 Coeff-Com: 0.415D+00 0.444D+00 Coeff: 0.158D-04-0.185D-05 0.480D-04 0.788D-04-0.256D-03-0.568D-03 Coeff: -0.114D-02-0.515D-02-0.717D-02 0.237D-02 0.591D-01 0.942D-01 Coeff: 0.415D+00 0.444D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.79D-09 MaxDP=8.94D-08 DE= 2.27D-12 OVMax= 2.07D-07 SCF Done: E(RB+HF-LYP) = -1682.74766852 A.U. after 14 cycles Convg = 0.4793D-08 -V/T = 2.4864 S**2 = 0.0000 KE= 1.132106273653D+03 PE=-8.359315309446D+03 EE= 3.419878891204D+03 Leave Link 502 at Fri Apr 11 14:04:53 2008, MaxMem= 1258291200 cpu: 138.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 194 NBasis= 194 NAE= 83 NBE= 83 NFC= 0 NFV= 0 NROrb= 194 NOA= 83 NOB= 83 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10062945D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85651961D-01 Leave Link 801 at Fri Apr 11 14:04:54 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Fri Apr 11 14:05:02 2008, MaxMem= 1258291200 cpu: 23.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 10. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Apr 11 14:05:03 2008, MaxMem= 1258291200 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291118. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Apr 11 14:06:11 2008, MaxMem= 1258291200 cpu: 268.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291118 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 246256364. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 2 vectors were produced by pass 16. 2 vectors were produced by pass 17. 1 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 6.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 53 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.284063D+03 2 -0.214039D+02 0.333613D+03 3 -0.249048D+02 0.109839D+02 0.260448D+03 Isotropic polarizability for W= 0.000000 292.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Apr 11 14:07:26 2008, MaxMem= 1258291200 cpu: 258.3 (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 -- -19.26851 -10.34874 -4.34109 -4.29712 -4.29650 Alpha occ. eigenvalues -- -4.29639 -4.28752 -4.28741 -4.28734 -4.28033 Alpha occ. eigenvalues -- -2.85189 -2.84605 -2.84410 -2.80579 -2.80505 Alpha occ. eigenvalues -- -2.80490 -2.80411 -2.80360 -2.80353 -2.80312 Alpha occ. eigenvalues -- -2.80244 -2.80167 -2.79660 -2.79565 -2.79545 Alpha occ. eigenvalues -- -2.79484 -2.79475 -2.79407 -2.79392 -2.79346 Alpha occ. eigenvalues -- -2.79309 -2.78970 -2.78661 -2.78644 -1.18418 Alpha occ. eigenvalues -- -0.58202 -0.47898 -0.47858 -0.47162 -0.35833 Alpha occ. eigenvalues -- -0.33649 -0.32911 -0.32532 -0.32263 -0.32087 Alpha occ. eigenvalues -- -0.31507 -0.30899 -0.30782 -0.30462 -0.30233 Alpha occ. eigenvalues -- -0.29867 -0.29499 -0.29144 -0.29139 -0.28868 Alpha occ. eigenvalues -- -0.28220 -0.28087 -0.27918 -0.27196 -0.27164 Alpha occ. eigenvalues -- -0.26949 -0.26708 -0.26660 -0.26542 -0.26443 Alpha occ. eigenvalues -- -0.26208 -0.26204 -0.26111 -0.26014 -0.25869 Alpha occ. eigenvalues -- -0.25755 -0.25636 -0.25378 -0.25336 -0.25251 Alpha occ. eigenvalues -- -0.25110 -0.24877 -0.24783 -0.24492 -0.24458 Alpha occ. eigenvalues -- -0.21288 -0.19255 -0.18053 Alpha virt. eigenvalues -- -0.09487 -0.08202 -0.08200 -0.06674 -0.05923 Alpha virt. eigenvalues -- -0.04540 -0.03891 -0.02710 -0.01054 -0.00590 Alpha virt. eigenvalues -- 0.00577 0.02037 0.02794 0.02984 0.02991 Alpha virt. eigenvalues -- 0.03321 0.03554 0.03811 0.04230 0.04429 Alpha virt. eigenvalues -- 0.04991 0.05517 0.05976 0.06147 0.06559 Alpha virt. eigenvalues -- 0.07267 0.07998 0.08443 0.08456 0.08538 Alpha virt. eigenvalues -- 0.08903 0.08920 0.09274 0.09392 0.09951 Alpha virt. eigenvalues -- 0.09999 0.11235 0.11334 0.12928 0.12942 Alpha virt. eigenvalues -- 0.18935 0.19752 0.20779 0.22050 0.23403 Alpha virt. eigenvalues -- 0.24369 0.25603 0.25786 0.26691 0.26891 Alpha virt. eigenvalues -- 0.27331 0.28364 0.29386 0.31808 0.31870 Alpha virt. eigenvalues -- 0.40386 0.40880 0.54286 0.59785 0.64373 Alpha virt. eigenvalues -- 0.65550 0.67343 0.68832 0.69273 0.69829 Alpha virt. eigenvalues -- 0.72545 0.74203 0.74666 0.77680 0.78003 Alpha virt. eigenvalues -- 0.79694 0.81533 0.83010 0.83506 0.84028 Alpha virt. eigenvalues -- 0.86242 0.88895 0.89813 0.89847 0.93537 Alpha virt. eigenvalues -- 0.94883 0.96785 0.99076 0.99448 1.02004 Alpha virt. eigenvalues -- 1.03695 1.05653 1.12976 1.14001 1.14230 Alpha virt. eigenvalues -- 1.14629 1.17751 1.18273 1.27546 1.27619 Alpha virt. eigenvalues -- 1.28333 1.29050 1.33017 1.34181 1.35976 Alpha virt. eigenvalues -- 1.36048 1.40811 1.66075 1.74177 1.91025 Alpha virt. eigenvalues -- 2.05073 2.05773 2.38424 3.04303 3.92502 Alpha virt. eigenvalues -- 10.25743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.289927 -0.045966 -0.045729 -0.232657 -0.231482 -0.012079 2 Cu -0.045966 19.063738 0.026800 0.005137 -0.088677 -0.027876 3 Cu -0.045729 0.026800 19.062700 -0.089488 0.005810 -0.027231 4 Cu -0.232657 0.005137 -0.089488 19.281789 0.099008 -0.061513 5 Cu -0.231482 -0.088677 0.005810 0.099008 19.280288 -0.062319 6 Cu -0.012079 -0.027876 -0.027231 -0.061513 -0.062319 19.146962 7 Cu 0.021662 0.070586 0.070160 -0.074145 -0.073499 0.035025 8 Cu 0.075985 0.067427 0.067379 -0.029526 -0.028537 -0.064375 9 C 0.153601 0.010419 0.010394 0.011014 0.010831 0.002040 10 O 0.041227 -0.010684 -0.010618 -0.001613 -0.001650 -0.000385 7 8 9 10 1 Cu 0.021662 0.075985 0.153601 0.041227 2 Cu 0.070586 0.067427 0.010419 -0.010684 3 Cu 0.070160 0.067379 0.010394 -0.010618 4 Cu -0.074145 -0.029526 0.011014 -0.001613 5 Cu -0.073499 -0.028537 0.010831 -0.001650 6 Cu 0.035025 -0.064375 0.002040 -0.000385 7 Cu 18.979249 0.019887 0.001488 -0.003665 8 Cu 0.019887 18.997618 -0.002486 -0.000005 9 C 0.001488 -0.002486 5.103130 0.564680 10 O -0.003665 -0.000005 0.564680 7.505887 Mulliken atomic charges: 1 1 Cu -0.014490 2 Cu -0.070904 3 Cu -0.070177 4 Cu 0.091995 5 Cu 0.090228 6 Cu 0.071749 7 Cu -0.046748 8 Cu -0.103367 9 C 0.134889 10 O -0.083174 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.014490 2 Cu -0.070904 3 Cu -0.070177 4 Cu 0.091995 5 Cu 0.090228 6 Cu 0.071749 7 Cu -0.046748 8 Cu -0.103367 9 C 0.134889 10 O -0.083174 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cu -0.123461 2 Cu -0.074564 3 Cu -0.073602 4 Cu 0.024068 5 Cu 0.024182 6 Cu 0.063486 7 Cu 0.010166 8 Cu -0.048453 9 C 1.101024 10 O -0.902846 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.123461 2 Cu -0.074564 3 Cu -0.073602 4 Cu 0.024068 5 Cu 0.024182 6 Cu 0.063486 7 Cu 0.010166 8 Cu -0.048453 9 C 1.101024 10 O -0.902846 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3940.5934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0897 Y= -1.7194 Z= 0.0763 Tot= 1.7234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.6862 YY= -115.3540 ZZ= -116.0443 XY= 1.9719 XZ= -6.2654 YZ= -1.7441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3420 YY= -1.3258 ZZ= -2.0162 XY= 1.9719 XZ= -6.2654 YZ= -1.7441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.9229 YYY= 283.5784 ZZZ= -101.6898 XYY= -3.3322 XXY= 85.3604 XXZ= -23.4125 XZZ= 6.2650 YZZ= 86.5256 YYZ= -23.4232 XYZ= 4.0185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1193.4041 YYYY= -2806.0789 ZZZZ= -1001.9717 XXXY= 158.2617 XXXZ= 133.2614 YYYX= 231.8293 YYYZ= -60.0878 ZZZX= 127.9966 ZZZY= -13.4967 XXYY= -632.8493 XXZZ= -363.3452 YYZZ= -598.4397 XXYZ= -18.4929 YYXZ= 32.1717 ZZXY= 56.7896 N-N= 2.124582476070D+03 E-N=-8.359315307566D+03 KE= 1.132106273653D+03 Exact polarizability: 284.063 -21.404 333.613 -24.905 10.984 260.448 Approx polarizability: 673.857 -33.293 762.002 -81.505 14.633 599.180 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 11 14:07:26 2008, MaxMem= 1258291200 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.52737408D-02-6.76467282D-01 3.00152598D-02 Polarizability= 2.84063065D+02-2.14038780D+01 3.33612623D+02 -2.49048168D+01 1.09838630D+01 2.60448294D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000285544 0.000297573 0.000148526 2 29 -0.000009169 0.000436252 0.000049385 3 29 -0.000054380 0.000418600 -0.000077678 4 29 -0.000095601 -0.000059273 -0.000197268 5 29 0.000105919 -0.000001449 0.000111839 6 29 0.000218364 -0.000436074 -0.000148105 7 29 -0.000195105 0.000031744 0.000143339 8 29 0.000059550 -0.000024951 0.000025812 9 6 0.001704487 -0.004969134 -0.000767592 10 8 -0.001448521 0.004306713 0.000711743 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969134 RMS 0.001294965 Leave Link 716 at Fri Apr 11 14:07:27 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Fri Apr 11 14:07:27 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 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 2125.0395683332 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 Fri Apr 11 14:07:27 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. 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= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Fri Apr 11 14:07:30 2008, MaxMem= 1258291200 cpu: 10.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 2125.4966605960 hartrees. Leave Link 303 at Fri Apr 11 14:07:31 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 11 14:07:31 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234403. IEnd= 284439 IEndB= 284439 NGot=1258291200 MDV=1012634608 LenX=1012634608 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= -1682.74689199653 DIIS: error= 1.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.74689199653 IErMin= 1 ErrMin= 1.48D-03 ErrMax= 1.48D-03 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.081 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.55D-04 MaxDP=6.07D-03 OVMax= 4.78D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.74694674005 Delta-E= -0.000054743525 Rises=F Damp=T DIIS: error= 6.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.74694674005 IErMin= 2 ErrMin= 6.69D-04 ErrMax= 6.69D-04 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.69D-03 Coeff-Com: 0.492D+00 0.508D+00 Coeff-En: 0.457D+00 0.543D+00 Coeff: 0.492D+00 0.508D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=3.20D-03 DE=-5.47D-05 OVMax= 2.38D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.74740905769 Delta-E= -0.000462317636 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.74740905769 IErMin= 3 ErrMin= 4.42D-04 ErrMax= 4.42D-04 EMaxC= 1.00D-01 BMatC= 4.66D-05 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.42D-03 Coeff-Com: 0.319D+00 0.232D+00 0.449D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.318D+00 0.231D+00 0.452D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.98D-05 MaxDP=1.62D-03 DE=-4.62D-04 OVMax= 3.70D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.74747132904 Delta-E= -0.000062271350 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.74747132904 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 4.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.138D+00-0.227D-01 0.293D+00 0.591D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.138D+00-0.227D-01 0.293D+00 0.592D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=4.63D-04 DE=-6.23D-05 OVMax= 1.39D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.74748013581 Delta-E= -0.000008806772 Rises=F Damp=F DIIS: error= 8.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.74748013581 IErMin= 5 ErrMin= 8.84D-05 ErrMax= 8.84D-05 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-01-0.398D-01 0.134D+00 0.409D+00 0.431D+00 Coeff: 0.657D-01-0.398D-01 0.134D+00 0.409D+00 0.431D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=2.65D-04 DE=-8.81D-06 OVMax= 4.05D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.74748120605 Delta-E= -0.000001070239 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.74748120605 IErMin= 6 ErrMin= 5.91D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 8.30D-07 BMatP= 2.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-01-0.227D-01 0.262D-01 0.175D+00 0.401D+00 0.401D+00 Coeff: 0.198D-01-0.227D-01 0.262D-01 0.175D+00 0.401D+00 0.401D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.25D-06 MaxDP=1.26D-04 DE=-1.07D-06 OVMax= 2.04D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.74748184751 Delta-E= -0.000000641462 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.74748184751 IErMin= 7 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 8.65D-08 BMatP= 8.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-02-0.969D-02-0.775D-02 0.521D-01 0.248D+00 0.273D+00 Coeff-Com: 0.442D+00 Coeff: 0.264D-02-0.969D-02-0.775D-02 0.521D-01 0.248D+00 0.273D+00 Coeff: 0.442D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=5.13D-05 DE=-6.41D-07 OVMax= 9.06D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.74748190569 Delta-E= -0.000000058182 Rises=F Damp=F DIIS: error= 7.01D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.74748190569 IErMin= 8 ErrMin= 7.01D-06 ErrMax= 7.01D-06 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 8.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-03-0.285D-02-0.780D-02 0.871D-02 0.116D+00 0.118D+00 Coeff-Com: 0.341D+00 0.426D+00 Coeff: -0.295D-03-0.285D-02-0.780D-02 0.871D-02 0.116D+00 0.118D+00 Coeff: 0.341D+00 0.426D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.46D-05 DE=-5.82D-08 OVMax= 6.35D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.74748192391 Delta-E= -0.000000018222 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.74748192391 IErMin= 9 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 6.87D-10 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-03-0.414D-03-0.398D-02-0.418D-02 0.286D-01 0.333D-01 Coeff-Com: 0.123D+00 0.212D+00 0.613D+00 Coeff: -0.792D-03-0.414D-03-0.398D-02-0.418D-02 0.286D-01 0.333D-01 Coeff: 0.123D+00 0.212D+00 0.613D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=9.06D-06 DE=-1.82D-08 OVMax= 1.08D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.74748192470 Delta-E= -0.000000000783 Rises=F Damp=F DIIS: error= 9.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.74748192470 IErMin=10 ErrMin= 9.58D-07 ErrMax= 9.58D-07 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 6.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-03 0.202D-03-0.111D-02-0.475D-02-0.272D-02 0.299D-04 Coeff-Com: 0.273D-01 0.847D-01 0.433D+00 0.464D+00 Coeff: -0.407D-03 0.202D-03-0.111D-02-0.475D-02-0.272D-02 0.299D-04 Coeff: 0.273D-01 0.847D-01 0.433D+00 0.464D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=4.39D-06 DE=-7.83D-10 OVMax= 5.93D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.74748192490 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.74748192490 IErMin=11 ErrMin= 3.67D-07 ErrMax= 3.67D-07 EMaxC= 1.00D-01 BMatC= 4.46D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-04 0.801D-04-0.966D-04-0.167D-02-0.470D-02-0.397D-02 Coeff-Com: -0.514D-03 0.167D-01 0.110D+00 0.313D+00 0.571D+00 Coeff: -0.885D-04 0.801D-04-0.966D-04-0.167D-02-0.470D-02-0.397D-02 Coeff: -0.514D-03 0.167D-01 0.110D+00 0.313D+00 0.571D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.74D-08 MaxDP=1.79D-06 DE=-2.02D-10 OVMax= 4.18D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.74748192495 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.74748192495 IErMin=12 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 4.32D-12 BMatP= 4.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-04 0.387D-05 0.161D-03-0.181D-03-0.247D-02-0.257D-02 Coeff-Com: -0.455D-02-0.407D-02-0.906D-02 0.105D+00 0.339D+00 0.578D+00 Coeff: 0.320D-04 0.387D-05 0.161D-03-0.181D-03-0.247D-02-0.257D-02 Coeff: -0.455D-02-0.407D-02-0.906D-02 0.105D+00 0.339D+00 0.578D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=8.11D-07 DE=-4.68D-11 OVMax= 2.59D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.74748192496 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 8.25D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.74748192496 IErMin=13 ErrMin= 8.25D-08 ErrMax= 8.25D-08 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 4.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-04 0.167D-05 0.150D-03-0.376D-04-0.169D-02-0.181D-02 Coeff-Com: -0.361D-02-0.410D-02-0.150D-01 0.601D-01 0.214D+00 0.428D+00 Coeff-Com: 0.324D+00 Coeff: 0.360D-04 0.167D-05 0.150D-03-0.376D-04-0.169D-02-0.181D-02 Coeff: -0.361D-02-0.410D-02-0.150D-01 0.601D-01 0.214D+00 0.428D+00 Coeff: 0.324D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=3.61D-07 DE=-9.55D-12 OVMax= 6.70D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.74748192495 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.74748192496 IErMin=14 ErrMin= 1.67D-08 ErrMax= 1.67D-08 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 2.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-04-0.351D-05 0.576D-04 0.675D-04-0.365D-03-0.398D-03 Coeff-Com: -0.134D-02-0.232D-02-0.115D-01 0.389D-02 0.444D-01 0.166D+00 Coeff-Com: 0.197D+00 0.605D+00 Coeff: 0.180D-04-0.351D-05 0.576D-04 0.675D-04-0.365D-03-0.398D-03 Coeff: -0.134D-02-0.232D-02-0.115D-01 0.389D-02 0.444D-01 0.166D+00 Coeff: 0.197D+00 0.605D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=1.08D-07 DE= 3.64D-12 OVMax= 1.88D-07 SCF Done: E(RB+HF-LYP) = -1682.74748192 A.U. after 14 cycles Convg = 0.5978D-08 -V/T = 2.4864 S**2 = 0.0000 KE= 1.132132774064D+03 PE=-8.360283651087D+03 EE= 3.419906734502D+03 Leave Link 502 at Fri Apr 11 14:08:12 2008, MaxMem= 1258291200 cpu: 137.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 194 NBasis= 194 NAE= 83 NBE= 83 NFC= 0 NFV= 0 NROrb= 194 NOA= 83 NOB= 83 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10021684D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83450936D-01 Leave Link 801 at Fri Apr 11 14:08:12 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Fri Apr 11 14:08:19 2008, MaxMem= 1258291200 cpu: 23.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 10. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Apr 11 14:08:20 2008, MaxMem= 1258291200 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291118. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Apr 11 14:09:33 2008, MaxMem= 1258291200 cpu: 270.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291118 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 246256364. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 2 vectors were produced by pass 17. 1 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 9.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 54 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.282086D+03 2 -0.193939D+02 0.329488D+03 3 -0.251519D+02 0.968168D+01 0.258495D+03 Isotropic polarizability for W= 0.000000 290.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Apr 11 14:10:49 2008, MaxMem= 1258291200 cpu: 267.9 (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 -- -19.27940 -10.36000 -4.34841 -4.30102 -4.30084 Alpha occ. eigenvalues -- -4.30064 -4.29249 -4.29222 -4.29216 -4.28321 Alpha occ. eigenvalues -- -2.85942 -2.85311 -2.85125 -2.80978 -2.80946 Alpha occ. eigenvalues -- -2.80912 -2.80798 -2.80787 -2.80781 -2.80702 Alpha occ. eigenvalues -- -2.80676 -2.80611 -2.80157 -2.80047 -2.80027 Alpha occ. eigenvalues -- -2.79964 -2.79955 -2.79898 -2.79883 -2.79827 Alpha occ. eigenvalues -- -2.79791 -2.79256 -2.78953 -2.78941 -1.19695 Alpha occ. eigenvalues -- -0.59641 -0.49297 -0.49253 -0.48256 -0.36280 Alpha occ. eigenvalues -- -0.34255 -0.33551 -0.33155 -0.32911 -0.32571 Alpha occ. eigenvalues -- -0.32093 -0.31340 -0.31267 -0.30924 -0.30646 Alpha occ. eigenvalues -- -0.30259 -0.29961 -0.29634 -0.29615 -0.29334 Alpha occ. eigenvalues -- -0.28642 -0.28482 -0.28382 -0.27663 -0.27661 Alpha occ. eigenvalues -- -0.27446 -0.27180 -0.27142 -0.26996 -0.26900 Alpha occ. eigenvalues -- -0.26659 -0.26628 -0.26582 -0.26448 -0.26280 Alpha occ. eigenvalues -- -0.26151 -0.26019 -0.25835 -0.25692 -0.25676 Alpha occ. eigenvalues -- -0.25560 -0.25316 -0.25240 -0.24885 -0.24821 Alpha occ. eigenvalues -- -0.21771 -0.19575 -0.18552 Alpha virt. eigenvalues -- -0.10207 -0.09189 -0.08743 -0.07145 -0.06424 Alpha virt. eigenvalues -- -0.04634 -0.04271 -0.03190 -0.01568 -0.01030 Alpha virt. eigenvalues -- 0.00191 0.01041 0.01971 0.02547 0.02750 Alpha virt. eigenvalues -- 0.02813 0.03128 0.03942 0.04161 0.04254 Alpha virt. eigenvalues -- 0.04490 0.05439 0.05968 0.06045 0.06432 Alpha virt. eigenvalues -- 0.06797 0.06963 0.07457 0.07953 0.08152 Alpha virt. eigenvalues -- 0.08553 0.08759 0.08975 0.09633 0.09675 Alpha virt. eigenvalues -- 0.09923 0.10844 0.11164 0.12736 0.13117 Alpha virt. eigenvalues -- 0.17518 0.19401 0.20350 0.21066 0.22806 Alpha virt. eigenvalues -- 0.23928 0.25128 0.25484 0.26237 0.26396 Alpha virt. eigenvalues -- 0.26943 0.28283 0.28994 0.31364 0.31588 Alpha virt. eigenvalues -- 0.38816 0.39392 0.52699 0.59177 0.63809 Alpha virt. eigenvalues -- 0.65058 0.65753 0.68216 0.68751 0.68968 Alpha virt. eigenvalues -- 0.71988 0.73469 0.73519 0.77087 0.77247 Alpha virt. eigenvalues -- 0.79155 0.80862 0.82511 0.82999 0.83039 Alpha virt. eigenvalues -- 0.85777 0.88509 0.89370 0.89411 0.93108 Alpha virt. eigenvalues -- 0.94424 0.96325 0.98614 0.99003 1.01471 Alpha virt. eigenvalues -- 1.03284 1.05248 1.12471 1.13511 1.13903 Alpha virt. eigenvalues -- 1.14165 1.17184 1.17802 1.27087 1.27141 Alpha virt. eigenvalues -- 1.27925 1.28627 1.32562 1.33755 1.35564 Alpha virt. eigenvalues -- 1.35656 1.40275 1.64622 1.73830 1.90596 Alpha virt. eigenvalues -- 2.04633 2.05584 2.38114 3.03860 3.92350 Alpha virt. eigenvalues -- 10.24519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.310544 -0.048750 -0.048527 -0.236450 -0.234747 -0.018178 2 Cu -0.048750 19.059897 0.029330 0.001122 -0.084658 -0.023177 3 Cu -0.048527 0.029330 19.060901 -0.085336 0.001802 -0.022434 4 Cu -0.236450 0.001122 -0.085336 19.273481 0.096149 -0.055411 5 Cu -0.234747 -0.084658 0.001802 0.096149 19.268934 -0.056127 6 Cu -0.018178 -0.023177 -0.022434 -0.055411 -0.056127 19.091295 7 Cu 0.015419 0.071209 0.070744 -0.069441 -0.068485 0.032300 8 Cu 0.070166 0.065982 0.065953 -0.023813 -0.022823 -0.055391 9 C 0.163442 0.010034 0.010004 0.011534 0.011353 0.002404 10 O 0.042835 -0.011135 -0.011075 -0.002059 -0.002083 -0.000510 7 8 9 10 1 Cu 0.015419 0.070166 0.163442 0.042835 2 Cu 0.071209 0.065982 0.010034 -0.011135 3 Cu 0.070744 0.065953 0.010004 -0.011075 4 Cu -0.069441 -0.023813 0.011534 -0.002059 5 Cu -0.068485 -0.022823 0.011353 -0.002083 6 Cu 0.032300 -0.055391 0.002404 -0.000510 7 Cu 19.014301 0.017380 0.000466 -0.004283 8 Cu 0.017380 18.947837 -0.002129 -0.000033 9 C 0.000466 -0.002129 5.108843 0.556325 10 O -0.004283 -0.000033 0.556325 7.546165 Mulliken atomic charges: 1 1 Cu -0.015754 2 Cu -0.069855 3 Cu -0.071364 4 Cu 0.090222 5 Cu 0.090685 6 Cu 0.105228 7 Cu -0.079611 8 Cu -0.063129 9 C 0.127725 10 O -0.114146 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.015754 2 Cu -0.069855 3 Cu -0.071364 4 Cu 0.090222 5 Cu 0.090685 6 Cu 0.105228 7 Cu -0.079611 8 Cu -0.063129 9 C 0.127725 10 O -0.114146 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cu -0.137294 2 Cu -0.073010 3 Cu -0.073767 4 Cu 0.031693 5 Cu 0.032618 6 Cu 0.092394 7 Cu -0.020900 8 Cu -0.001575 9 C 1.150253 10 O -1.000411 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.137294 2 Cu -0.073010 3 Cu -0.073767 4 Cu 0.031693 5 Cu 0.032618 6 Cu 0.092394 7 Cu -0.020900 8 Cu -0.001575 9 C 1.150253 10 O -1.000411 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3944.0136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2856 Y= 1.4619 Z= 0.1756 Tot= 1.4999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.5228 YY= -120.4317 ZZ= -115.7302 XY= 1.6246 XZ= -6.1303 YZ= -0.7707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0388 YY= -4.8702 ZZ= -0.1687 XY= 1.6246 XZ= -6.1303 YZ= -0.7707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.2670 YYY= 329.6659 ZZZ= -101.1819 XYY= -8.7457 XXY= 95.4081 XXZ= -23.2863 XZZ= 6.2136 YZZ= 94.1722 YYZ= -21.7946 XYZ= 1.3260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1190.9431 YYYY= -2952.2516 ZZZZ= -998.7019 XXXY= 150.6141 XXXZ= 134.2166 YYYX= 244.8980 YYYZ= -55.7779 ZZZX= 128.7581 ZZZY= -5.8480 XXYY= -644.7378 XXZZ= -362.7266 YYZZ= -604.9875 XXYZ= -12.1792 YYXZ= 35.1339 ZZXY= 52.4997 N-N= 2.125496660596D+03 E-N=-8.360283670590D+03 KE= 1.132132774064D+03 Exact polarizability: 282.086 -19.394 329.488 -25.152 9.682 258.495 Approx polarizability: 667.693 -35.307 778.508 -81.232 15.069 593.220 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 11 14:10:50 2008, MaxMem= 1258291200 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.12380085D-01 5.75153286D-01 6.90828985D-02 Polarizability= 2.82086442D+02-1.93939124D+01 3.29487914D+02 -2.51518823D+01 9.68168398D+00 2.58494886D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000380836 -0.000685685 -0.000259412 2 29 -0.000017314 -0.000400100 -0.000123685 3 29 0.000112931 -0.000400865 0.000046875 4 29 0.000054509 0.000060869 0.000156075 5 29 -0.000151588 0.000095255 -0.000160481 6 29 -0.000104787 0.000405701 0.000029546 7 29 0.000093632 -0.000123745 -0.000046557 8 29 -0.000134824 0.000163096 0.000137249 9 6 -0.001707930 0.005504275 0.001091684 10 8 0.001474535 -0.004618801 -0.000871294 ------------------------------------------------------------------- Cartesian Forces: Max 0.005504275 RMS 0.001414939 Leave Link 716 at Fri Apr 11 14:10:50 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Fri Apr 11 14:10:51 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 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 2125.0395683332 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 Fri Apr 11 14:10:51 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. 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= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Fri Apr 11 14:10:55 2008, MaxMem= 1258291200 cpu: 9.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 2125.2082251191 hartrees. Leave Link 303 at Fri Apr 11 14:10:56 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 11 14:10:56 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234403. IEnd= 284439 IEndB= 284439 NGot=1258291200 MDV=1012634608 LenX=1012634608 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= -1682.74688929707 DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.74688929707 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 9.37D-05 BMatP= 9.37D-05 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 GapD= 0.085 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.89D-04 MaxDP=8.60D-03 OVMax= 4.04D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.74695410323 Delta-E= -0.000064806165 Rises=F Damp=T DIIS: error= 4.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.74695410323 IErMin= 2 ErrMin= 4.35D-04 ErrMax= 4.35D-04 EMaxC= 1.00D-01 BMatC= 7.27D-05 BMatP= 9.37D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: 0.457D+00 0.543D+00 Coeff-En: 0.431D+00 0.569D+00 Coeff: 0.457D+00 0.543D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=3.75D-03 DE=-6.48D-05 OVMax= 1.75D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.74728778947 Delta-E= -0.000333686240 Rises=F Damp=F DIIS: error= 3.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.74728778947 IErMin= 3 ErrMin= 3.38D-04 ErrMax= 3.38D-04 EMaxC= 1.00D-01 BMatC= 6.53D-05 BMatP= 7.27D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 Coeff-Com: 0.289D+00 0.369D+00 0.342D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.288D+00 0.368D+00 0.344D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=1.18D-03 DE=-3.34D-04 OVMax= 3.02D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.74735019911 Delta-E= -0.000062409637 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.74735019911 IErMin= 4 ErrMin= 4.27D-05 ErrMax= 4.27D-05 EMaxC= 1.00D-01 BMatC= 8.79D-07 BMatP= 6.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-01 0.447D-01 0.564D-01 0.826D+00 Coeff: 0.726D-01 0.447D-01 0.564D-01 0.826D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=9.34D-04 DE=-6.24D-05 OVMax= 5.67D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.74735126309 Delta-E= -0.000001063980 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.74735126309 IErMin= 5 ErrMin= 4.14D-05 ErrMax= 4.14D-05 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 8.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-01-0.205D-02-0.492D-02 0.554D+00 0.428D+00 Coeff: 0.252D-01-0.205D-02-0.492D-02 0.554D+00 0.428D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.30D-04 DE=-1.06D-06 OVMax= 2.00D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.74735182836 Delta-E= -0.000000565274 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.74735182836 IErMin= 6 ErrMin= 2.30D-05 ErrMax= 2.30D-05 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 8.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-03-0.949D-02-0.229D-01 0.108D+00 0.364D+00 0.560D+00 Coeff: -0.413D-03-0.949D-02-0.229D-01 0.108D+00 0.364D+00 0.560D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=8.62D-05 DE=-5.65D-07 OVMax= 2.08D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.74735204788 Delta-E= -0.000000219516 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.74735204788 IErMin= 7 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 4.55D-08 BMatP= 3.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02-0.694D-02-0.167D-01 0.463D-01 0.253D+00 0.434D+00 Coeff-Com: 0.291D+00 Coeff: -0.152D-02-0.694D-02-0.167D-01 0.463D-01 0.253D+00 0.434D+00 Coeff: 0.291D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=3.10D-05 DE=-2.20D-07 OVMax= 5.73D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.74735208328 Delta-E= -0.000000035408 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.74735208328 IErMin= 8 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 4.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-03-0.185D-02-0.325D-02-0.422D-03 0.568D-01 0.126D+00 Coeff-Com: 0.194D+00 0.630D+00 Coeff: -0.524D-03-0.185D-02-0.325D-02-0.422D-03 0.568D-01 0.126D+00 Coeff: 0.194D+00 0.630D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=1.10D-05 DE=-3.54D-08 OVMax= 4.46D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.74735208511 Delta-E= -0.000000001824 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.74735208511 IErMin= 9 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 8.94D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03-0.380D-03 0.163D-03-0.836D-02 0.306D-02 0.254D-01 Coeff-Com: 0.989D-01 0.470D+00 0.412D+00 Coeff: -0.205D-03-0.380D-03 0.163D-03-0.836D-02 0.306D-02 0.254D-01 Coeff: 0.989D-01 0.470D+00 0.412D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=7.13D-06 DE=-1.82D-09 OVMax= 2.22D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.74735208626 Delta-E= -0.000000001151 Rises=F Damp=F DIIS: error= 5.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.74735208626 IErMin=10 ErrMin= 5.56D-07 ErrMax= 5.56D-07 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 8.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-04 0.119D-03 0.758D-03-0.687D-02-0.849D-02-0.557D-02 Coeff-Com: 0.380D-01 0.250D+00 0.268D+00 0.465D+00 Coeff: -0.560D-04 0.119D-03 0.758D-03-0.687D-02-0.849D-02-0.557D-02 Coeff: 0.380D-01 0.250D+00 0.268D+00 0.465D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=3.02D-06 DE=-1.15D-09 OVMax= 6.00D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.74735208635 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.74735208635 IErMin=11 ErrMin= 2.60D-07 ErrMax= 2.60D-07 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-06 0.182D-03 0.427D-03-0.267D-02-0.610D-02-0.103D-01 Coeff-Com: 0.872D-03 0.659D-01 0.841D-01 0.334D+00 0.533D+00 Coeff: -0.136D-06 0.182D-03 0.427D-03-0.267D-02-0.610D-02-0.103D-01 Coeff: 0.872D-03 0.659D-01 0.841D-01 0.334D+00 0.533D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.81D-08 MaxDP=1.07D-06 DE=-9.09D-11 OVMax= 3.57D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.74735208638 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.74735208638 IErMin=12 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 2.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-05 0.121D-03 0.146D-03-0.729D-03-0.252D-02-0.596D-02 Coeff-Com: -0.563D-02 0.811D-03 0.768D-02 0.143D+00 0.354D+00 0.510D+00 Coeff: 0.942D-05 0.121D-03 0.146D-03-0.729D-03-0.252D-02-0.596D-02 Coeff: -0.563D-02 0.811D-03 0.768D-02 0.143D+00 0.354D+00 0.510D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=5.31D-07 DE=-2.55D-11 OVMax= 1.68D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.74735208637 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.09D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.74735208638 IErMin=13 ErrMin= 6.09D-08 ErrMax= 6.09D-08 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 4.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-05 0.485D-04 0.178D-04 0.394D-07-0.591D-03-0.214D-02 Coeff-Com: -0.361D-02-0.105D-01-0.859D-02 0.366D-01 0.133D+00 0.388D+00 Coeff-Com: 0.468D+00 Coeff: 0.427D-05 0.485D-04 0.178D-04 0.394D-07-0.591D-03-0.214D-02 Coeff: -0.361D-02-0.105D-01-0.859D-02 0.366D-01 0.133D+00 0.388D+00 Coeff: 0.468D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.88D-07 DE= 9.09D-13 OVMax= 6.99D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.74735208638 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.74735208638 IErMin=14 ErrMin= 1.79D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 9.06D-14 BMatP= 1.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-05 0.143D-04-0.102D-04 0.861D-04 0.206D-06-0.393D-03 Coeff-Com: -0.151D-02-0.638D-02-0.655D-02 0.101D-02 0.318D-01 0.161D+00 Coeff-Com: 0.278D+00 0.542D+00 Coeff: 0.110D-05 0.143D-04-0.102D-04 0.861D-04 0.206D-06-0.393D-03 Coeff: -0.151D-02-0.638D-02-0.655D-02 0.101D-02 0.318D-01 0.161D+00 Coeff: 0.278D+00 0.542D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.52D-09 MaxDP=5.43D-08 DE=-5.00D-12 OVMax= 2.30D-07 SCF Done: E(RB+HF-LYP) = -1682.74735209 A.U. after 14 cycles Convg = 0.3519D-08 -V/T = 2.4864 S**2 = 0.0000 KE= 1.132117033046D+03 PE=-8.359951474918D+03 EE= 3.419878864666D+03 Leave Link 502 at Fri Apr 11 14:11:37 2008, MaxMem= 1258291200 cpu: 139.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 194 NBasis= 194 NAE= 83 NBE= 83 NFC= 0 NFV= 0 NROrb= 194 NOA= 83 NOB= 83 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.11427090D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84796372D-01 Leave Link 801 at Fri Apr 11 14:11:37 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Fri Apr 11 14:11:45 2008, MaxMem= 1258291200 cpu: 23.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 10. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Apr 11 14:11:46 2008, MaxMem= 1258291200 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291118. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Apr 11 14:12:57 2008, MaxMem= 1258291200 cpu: 268.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291118 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 246256364. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 1.09D-15 Conv= 1.00D-12. Inverted reduced A of dimension 52 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.283896D+03 2 -0.202703D+02 0.331826D+03 3 -0.252025D+02 0.113162D+02 0.259484D+03 Isotropic polarizability for W= 0.000000 291.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Apr 11 14:14:12 2008, MaxMem= 1258291200 cpu: 268.6 (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 -- -19.27462 -10.35504 -4.34575 -4.30021 -4.30002 Alpha occ. eigenvalues -- -4.29956 -4.29131 -4.29102 -4.29064 -4.28306 Alpha occ. eigenvalues -- -2.85664 -2.85060 -2.84868 -2.80892 -2.80850 Alpha occ. eigenvalues -- -2.80815 -2.80722 -2.80710 -2.80668 -2.80625 Alpha occ. eigenvalues -- -2.80588 -2.80498 -2.80039 -2.79923 -2.79879 Alpha occ. eigenvalues -- -2.79845 -2.79811 -2.79780 -2.79764 -2.79698 Alpha occ. eigenvalues -- -2.79650 -2.79243 -2.78935 -2.78918 -1.19109 Alpha occ. eigenvalues -- -0.58956 -0.48640 -0.48598 -0.47775 -0.36170 Alpha occ. eigenvalues -- -0.34063 -0.33334 -0.32947 -0.32692 -0.32442 Alpha occ. eigenvalues -- -0.31909 -0.31234 -0.31139 -0.30807 -0.30556 Alpha occ. eigenvalues -- -0.30183 -0.29847 -0.29506 -0.29491 -0.29215 Alpha occ. eigenvalues -- -0.28548 -0.28404 -0.28263 -0.27540 -0.27527 Alpha occ. eigenvalues -- -0.27311 -0.27063 -0.27019 -0.26890 -0.26783 Alpha occ. eigenvalues -- -0.26549 -0.26526 -0.26473 -0.26346 -0.26193 Alpha occ. eigenvalues -- -0.26071 -0.25945 -0.25717 -0.25642 -0.25586 Alpha occ. eigenvalues -- -0.25456 -0.25207 -0.25125 -0.24813 -0.24761 Alpha occ. eigenvalues -- -0.21647 -0.19552 -0.18395 Alpha virt. eigenvalues -- -0.09916 -0.08765 -0.08617 -0.07013 -0.06300 Alpha virt. eigenvalues -- -0.04723 -0.04203 -0.03081 -0.01466 -0.00896 Alpha virt. eigenvalues -- 0.00279 0.01675 0.02024 0.02556 0.02635 Alpha virt. eigenvalues -- 0.03047 0.03370 0.03593 0.04143 0.04220 Alpha virt. eigenvalues -- 0.04931 0.05313 0.05685 0.05824 0.06274 Alpha virt. eigenvalues -- 0.06755 0.07319 0.07786 0.08247 0.08426 Alpha virt. eigenvalues -- 0.08658 0.08859 0.08981 0.09243 0.09664 Alpha virt. eigenvalues -- 0.09767 0.10917 0.11232 0.12680 0.12905 Alpha virt. eigenvalues -- 0.18169 0.19508 0.20438 0.21450 0.22944 Alpha virt. eigenvalues -- 0.24037 0.25243 0.25547 0.26356 0.26599 Alpha virt. eigenvalues -- 0.27010 0.28168 0.29086 0.31336 0.31694 Alpha virt. eigenvalues -- 0.39564 0.40089 0.53481 0.59374 0.64006 Alpha virt. eigenvalues -- 0.65196 0.66560 0.68417 0.68888 0.69332 Alpha virt. eigenvalues -- 0.72141 0.73767 0.74007 0.77292 0.77539 Alpha virt. eigenvalues -- 0.79322 0.81102 0.82640 0.83134 0.83461 Alpha virt. eigenvalues -- 0.85874 0.88583 0.89484 0.89503 0.93185 Alpha virt. eigenvalues -- 0.94528 0.96424 0.98728 0.99112 1.01634 Alpha virt. eigenvalues -- 1.03364 1.05326 1.12632 1.13645 1.13955 Alpha virt. eigenvalues -- 1.14308 1.17326 1.17937 1.27210 1.27260 Alpha virt. eigenvalues -- 1.27982 1.28724 1.32683 1.33861 1.35647 Alpha virt. eigenvalues -- 1.35748 1.40446 1.65310 1.73900 1.90771 Alpha virt. eigenvalues -- 2.04765 2.05402 2.38193 3.03988 3.92290 Alpha virt. eigenvalues -- 10.25077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.295167 -0.044861 -0.043991 -0.229525 -0.236614 -0.015812 2 Cu -0.044861 19.066741 0.027372 0.001755 -0.087736 -0.023013 3 Cu -0.043991 0.027372 19.035966 -0.090096 0.003168 -0.024883 4 Cu -0.229525 0.001755 -0.090096 19.261334 0.097670 -0.056678 5 Cu -0.236614 -0.087736 0.003168 0.097670 19.306651 -0.059413 6 Cu -0.015812 -0.023013 -0.024883 -0.056678 -0.059413 19.108775 7 Cu 0.016952 0.071088 0.071368 -0.070054 -0.074005 0.034129 8 Cu 0.074308 0.066927 0.066242 -0.027553 -0.027590 -0.059393 9 C 0.157870 0.010273 0.010241 0.011199 0.010971 0.002211 10 O 0.041758 -0.010856 -0.010624 -0.001691 -0.001970 -0.000434 7 8 9 10 1 Cu 0.016952 0.074308 0.157870 0.041758 2 Cu 0.071088 0.066927 0.010273 -0.010856 3 Cu 0.071368 0.066242 0.010241 -0.010624 4 Cu -0.070054 -0.027553 0.011199 -0.001691 5 Cu -0.074005 -0.027590 0.010971 -0.001970 6 Cu 0.034129 -0.059393 0.002211 -0.000434 7 Cu 19.008671 0.019809 0.001137 -0.004028 8 Cu 0.019809 18.979962 -0.002350 -0.000015 9 C 0.001137 -0.002350 5.104925 0.561459 10 O -0.004028 -0.000015 0.561459 7.522364 Mulliken atomic charges: 1 1 Cu -0.015251 2 Cu -0.077689 3 Cu -0.044761 4 Cu 0.103639 5 Cu 0.068867 6 Cu 0.094510 7 Cu -0.075066 8 Cu -0.090346 9 C 0.132064 10 O -0.095965 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.015251 2 Cu -0.077689 3 Cu -0.044761 4 Cu 0.103639 5 Cu 0.068867 6 Cu 0.094510 7 Cu -0.075066 8 Cu -0.090346 9 C 0.132064 10 O -0.095965 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cu -0.129766 2 Cu -0.076283 3 Cu -0.050380 4 Cu 0.030583 5 Cu 0.019914 6 Cu 0.083002 7 Cu -0.019779 8 Cu -0.036207 9 C 1.123723 10 O -0.944807 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.129766 2 Cu -0.076283 3 Cu -0.050380 4 Cu 0.030583 5 Cu 0.019914 6 Cu 0.083002 7 Cu -0.019779 8 Cu -0.036207 9 C 1.123723 10 O -0.944807 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3942.8546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0696 Y= -0.1759 Z= -1.1176 Tot= 1.1335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.8961 YY= -117.7605 ZZ= -116.4692 XY= 1.6502 XZ= -5.9691 YZ= -0.5988 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1458 YY= -2.7185 ZZ= -1.4273 XY= 1.6502 XZ= -5.9691 YZ= -0.5988 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.0849 YYY= 305.1509 ZZZ= -112.4611 XYY= -4.7714 XXY= 90.5610 XXZ= -27.1178 XZZ= 7.4686 YZZ= 90.3473 YYZ= -26.8445 XYZ= 2.6771 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1195.8279 YYYY= -2870.8930 ZZZZ= -1008.5764 XXXY= 153.6733 XXXZ= 135.6713 YYYX= 235.2108 YYYZ= -51.4896 ZZZX= 130.3858 ZZZY= -3.9130 XXYY= -639.9563 XXZZ= -366.8190 YYZZ= -604.8449 XXYZ= -13.1985 YYXZ= 35.4237 ZZXY= 53.7207 N-N= 2.125208225119D+03 E-N=-8.359951468981D+03 KE= 1.132117033046D+03 Exact polarizability: 283.896 -20.270 331.826 -25.203 11.316 259.484 Approx polarizability: 671.923 -33.485 768.375 -82.105 17.035 596.994 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 11 14:14:13 2008, MaxMem= 1258291200 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-2.73632846D-02-6.91919333D-02-4.39703112D-01 Polarizability= 2.83896156D+02-2.02702664D+01 3.31825686D+02 -2.52025277D+01 1.13161571D+01 2.59483808D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000054450 -0.000053929 0.000074301 2 29 -0.000076337 0.000042532 0.000100930 3 29 0.000062319 -0.000022590 -0.000202265 4 29 -0.000151231 -0.000043586 -0.000178814 5 29 -0.000065661 0.000072226 -0.000031237 6 29 0.000103318 -0.000085382 -0.000037856 7 29 0.000064255 0.000060164 0.000080002 8 29 0.000014749 -0.000054839 0.000227606 9 6 0.000242972 -0.000559779 -0.000295550 10 8 -0.000248834 0.000645183 0.000262882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645183 RMS 0.000203090 Leave Link 716 at Fri Apr 11 14:14:13 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Fri Apr 11 14:14:14 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 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 2125.0395683332 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 Fri Apr 11 14:14:14 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. 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= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Fri Apr 11 14:14:18 2008, MaxMem= 1258291200 cpu: 9.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 2124.8709115474 hartrees. Leave Link 303 at Fri Apr 11 14:14:18 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 11 14:14:19 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234403. IEnd= 284439 IEndB= 284439 NGot=1258291200 MDV=1012634608 LenX=1012634608 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= -1682.74707887568 DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.74707887568 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 9.37D-05 BMatP= 9.37D-05 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 GapD= 0.084 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.89D-04 MaxDP=8.22D-03 OVMax= 3.95D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.74714655094 Delta-E= -0.000067675261 Rises=F Damp=T DIIS: error= 4.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.74714655094 IErMin= 2 ErrMin= 4.20D-04 ErrMax= 4.20D-04 EMaxC= 1.00D-01 BMatC= 7.12D-05 BMatP= 9.37D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 Coeff-Com: 0.454D+00 0.546D+00 Coeff-En: 0.427D+00 0.573D+00 Coeff: 0.454D+00 0.546D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=3.73D-03 DE=-6.77D-05 OVMax= 1.71D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.74747868500 Delta-E= -0.000332134056 Rises=F Damp=F DIIS: error= 3.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.74747868500 IErMin= 3 ErrMin= 3.32D-04 ErrMax= 3.32D-04 EMaxC= 1.00D-01 BMatC= 6.53D-05 BMatP= 7.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.32D-03 Coeff-Com: 0.287D+00 0.373D+00 0.340D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.286D+00 0.372D+00 0.342D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.86D-05 MaxDP=1.18D-03 DE=-3.32D-04 OVMax= 2.97D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.74754067256 Delta-E= -0.000061987561 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.74754067256 IErMin= 4 ErrMin= 4.20D-05 ErrMax= 4.20D-05 EMaxC= 1.00D-01 BMatC= 8.43D-07 BMatP= 6.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D-01 0.439D-01 0.509D-01 0.835D+00 Coeff: 0.703D-01 0.439D-01 0.509D-01 0.835D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=8.84D-04 DE=-6.20D-05 OVMax= 5.63D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.74754173028 Delta-E= -0.000001057721 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.74754173028 IErMin= 5 ErrMin= 3.85D-05 ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 8.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-01-0.250D-02-0.675D-02 0.558D+00 0.427D+00 Coeff: 0.244D-01-0.250D-02-0.675D-02 0.558D+00 0.427D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=2.31D-04 DE=-1.06D-06 OVMax= 2.03D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.74754231783 Delta-E= -0.000000587552 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.74754231783 IErMin= 6 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 8.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02-0.975D-02-0.218D-01 0.844D-01 0.343D+00 0.605D+00 Coeff: -0.127D-02-0.975D-02-0.218D-01 0.844D-01 0.343D+00 0.605D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=1.04D-04 DE=-5.88D-07 OVMax= 2.17D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.74754251869 Delta-E= -0.000000200858 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.74754251869 IErMin= 7 ErrMin= 4.14D-06 ErrMax= 4.14D-06 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02-0.601D-02-0.130D-01 0.355D-01 0.205D+00 0.397D+00 Coeff-Com: 0.382D+00 Coeff: -0.121D-02-0.601D-02-0.130D-01 0.355D-01 0.205D+00 0.397D+00 Coeff: 0.382D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.90D-05 DE=-2.01D-07 OVMax= 5.07D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.74754252734 Delta-E= -0.000000008648 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.74754252734 IErMin= 8 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-03-0.120D-02-0.148D-02-0.630D-02 0.294D-01 0.912D-01 Coeff-Com: 0.337D+00 0.552D+00 Coeff: -0.435D-03-0.120D-02-0.148D-02-0.630D-02 0.294D-01 0.912D-01 Coeff: 0.337D+00 0.552D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.98D-07 MaxDP=1.39D-05 DE=-8.65D-09 OVMax= 2.91D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.74754252954 Delta-E= -0.000000002200 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.74754252954 IErMin= 9 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 8.02D-10 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-03-0.370D-03 0.118D-03-0.894D-02 0.314D-02 0.297D-01 Coeff-Com: 0.218D+00 0.422D+00 0.337D+00 Coeff: -0.247D-03-0.370D-03 0.118D-03-0.894D-02 0.314D-02 0.297D-01 Coeff: 0.218D+00 0.422D+00 0.337D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=4.76D-06 DE=-2.20D-09 OVMax= 1.27D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.74754253037 Delta-E= -0.000000000827 Rises=F Damp=F DIIS: error= 5.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.74754253037 IErMin=10 ErrMin= 5.88D-07 ErrMax= 5.88D-07 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 8.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-04 0.188D-03 0.781D-03-0.705D-02-0.882D-02-0.789D-02 Coeff-Com: 0.927D-01 0.211D+00 0.239D+00 0.481D+00 Coeff: -0.527D-04 0.188D-03 0.781D-03-0.705D-02-0.882D-02-0.789D-02 Coeff: 0.927D-01 0.211D+00 0.239D+00 0.481D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.56D-06 DE=-8.27D-10 OVMax= 6.19D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.74754253047 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.74754253047 IErMin=11 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-05 0.179D-03 0.384D-03-0.267D-02-0.528D-02-0.102D-01 Coeff-Com: 0.188D-01 0.596D-01 0.931D-01 0.325D+00 0.521D+00 Coeff: -0.613D-05 0.179D-03 0.384D-03-0.267D-02-0.528D-02-0.102D-01 Coeff: 0.188D-01 0.596D-01 0.931D-01 0.325D+00 0.521D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=1.00D-06 DE=-9.96D-11 OVMax= 2.88D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.74754253048 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.74754253048 IErMin=12 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 6.65D-12 BMatP= 2.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.808D-05 0.115D-03 0.106D-03-0.527D-03-0.198D-02-0.586D-02 Coeff-Com: -0.671D-02-0.457D-02 0.148D-01 0.120D+00 0.408D+00 0.477D+00 Coeff: 0.808D-05 0.115D-03 0.106D-03-0.527D-03-0.198D-02-0.586D-02 Coeff: -0.671D-02-0.457D-02 0.148D-01 0.120D+00 0.408D+00 0.477D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=6.89D-07 DE=-1.36D-11 OVMax= 1.85D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.74754253048 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.74754253048 IErMin=13 ErrMin= 3.84D-08 ErrMax= 3.84D-08 EMaxC= 1.00D-01 BMatC= 5.70D-13 BMatP= 6.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-05 0.404D-04 0.106D-04 0.504D-04-0.478D-03-0.198D-02 Coeff-Com: -0.576D-02-0.101D-01-0.222D-02 0.255D-01 0.143D+00 0.297D+00 Coeff-Com: 0.555D+00 Coeff: 0.413D-05 0.404D-04 0.106D-04 0.504D-04-0.478D-03-0.198D-02 Coeff: -0.576D-02-0.101D-01-0.222D-02 0.255D-01 0.143D+00 0.297D+00 Coeff: 0.555D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.97D-07 DE= 1.82D-12 OVMax= 7.51D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.74754253048 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -1682.74754253048 IErMin=14 ErrMin= 2.31D-08 ErrMax= 2.31D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 5.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-05 0.119D-04-0.104D-04 0.992D-04-0.238D-05-0.383D-03 Coeff-Com: -0.304D-02-0.571D-02-0.453D-02 0.610D-03 0.388D-01 0.126D+00 Coeff-Com: 0.357D+00 0.491D+00 Coeff: 0.136D-05 0.119D-04-0.104D-04 0.992D-04-0.238D-05-0.383D-03 Coeff: -0.304D-02-0.571D-02-0.453D-02 0.610D-03 0.388D-01 0.126D+00 Coeff: 0.357D+00 0.491D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.19D-09 MaxDP=8.05D-08 DE= 1.82D-12 OVMax= 2.63D-07 SCF Done: E(RB+HF-LYP) = -1682.74754253 A.U. after 14 cycles Convg = 0.4187D-08 -V/T = 2.4864 S**2 = 0.0000 KE= 1.132121324716D+03 PE=-8.359644052893D+03 EE= 3.419904274099D+03 Leave Link 502 at Fri Apr 11 14:15:01 2008, MaxMem= 1258291200 cpu: 136.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 194 NBasis= 194 NAE= 83 NBE= 83 NFC= 0 NFV= 0 NROrb= 194 NOA= 83 NOB= 83 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.11076553D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84469459D-01 Leave Link 801 at Fri Apr 11 14:15:02 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2734 LenP2D= 11455. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Fri Apr 11 14:15:10 2008, MaxMem= 1258291200 cpu: 23.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 10. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Apr 11 14:15:10 2008, MaxMem= 1258291200 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291118. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Apr 11 14:16:19 2008, MaxMem= 1258291200 cpu: 269.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291118 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 246256364. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 2 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 8.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 53 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.282301D+03 2 -0.205200D+02 0.330535D+03 3 -0.247883D+02 0.937111D+01 0.260971D+03 Isotropic polarizability for W= 0.000000 291.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Apr 11 14:17:37 2008, MaxMem= 1258291200 cpu: 270.1 (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 -- -19.27358 -10.35404 -4.34381 -4.29790 -4.29766 Alpha occ. eigenvalues -- -4.29708 -4.28885 -4.28868 -4.28856 -4.28048 Alpha occ. eigenvalues -- -2.85473 -2.84861 -2.84672 -2.80660 -2.80616 Alpha occ. eigenvalues -- -2.80570 -2.80490 -2.80476 -2.80421 -2.80385 Alpha occ. eigenvalues -- -2.80354 -2.80255 -2.79775 -2.79707 -2.79670 Alpha occ. eigenvalues -- -2.79621 -2.79598 -2.79523 -2.79508 -2.79481 Alpha occ. eigenvalues -- -2.79438 -2.78983 -2.78680 -2.78666 -1.19034 Alpha occ. eigenvalues -- -0.58908 -0.48581 -0.48541 -0.47667 -0.35942 Alpha occ. eigenvalues -- -0.33841 -0.33131 -0.32737 -0.32486 -0.32212 Alpha occ. eigenvalues -- -0.31700 -0.31005 -0.30907 -0.30577 -0.30321 Alpha occ. eigenvalues -- -0.29942 -0.29613 -0.29280 -0.29255 -0.28984 Alpha occ. eigenvalues -- -0.28313 -0.28163 -0.28034 -0.27316 -0.27298 Alpha occ. eigenvalues -- -0.27083 -0.26821 -0.26782 -0.26645 -0.26557 Alpha occ. eigenvalues -- -0.26318 -0.26295 -0.26218 -0.26116 -0.25953 Alpha occ. eigenvalues -- -0.25836 -0.25707 -0.25494 -0.25390 -0.25336 Alpha occ. eigenvalues -- -0.25219 -0.24984 -0.24898 -0.24567 -0.24517 Alpha occ. eigenvalues -- -0.21411 -0.19277 -0.18210 Alpha virt. eigenvalues -- -0.09763 -0.08636 -0.08326 -0.06833 -0.06054 Alpha virt. eigenvalues -- -0.04436 -0.03990 -0.02826 -0.01179 -0.00584 Alpha virt. eigenvalues -- 0.00330 0.02035 0.02170 0.02867 0.02977 Alpha virt. eigenvalues -- 0.03221 0.03329 0.04005 0.04330 0.04438 Alpha virt. eigenvalues -- 0.05107 0.05721 0.05835 0.06249 0.06682 Alpha virt. eigenvalues -- 0.07224 0.07679 0.07939 0.08142 0.08365 Alpha virt. eigenvalues -- 0.08560 0.09140 0.09291 0.09386 0.10164 Alpha virt. eigenvalues -- 0.10362 0.11166 0.11402 0.13012 0.13127 Alpha virt. eigenvalues -- 0.18308 0.19686 0.20669 0.21711 0.23165 Alpha virt. eigenvalues -- 0.24253 0.25494 0.25751 0.26606 0.26645 Alpha virt. eigenvalues -- 0.27260 0.28491 0.29277 0.31626 0.31956 Alpha virt. eigenvalues -- 0.39612 0.40178 0.53498 0.59591 0.64184 Alpha virt. eigenvalues -- 0.65418 0.66568 0.68594 0.69110 0.69479 Alpha virt. eigenvalues -- 0.72397 0.73956 0.74109 0.77461 0.77700 Alpha virt. eigenvalues -- 0.79527 0.81281 0.82881 0.83364 0.83587 Alpha virt. eigenvalues -- 0.86141 0.88822 0.89701 0.89752 0.93459 Alpha virt. eigenvalues -- 0.94776 0.96686 0.98963 0.99340 1.01838 Alpha virt. eigenvalues -- 1.03615 1.05575 1.12814 1.13867 1.14173 Alpha virt. eigenvalues -- 1.14494 1.17607 1.18140 1.27425 1.27503 Alpha virt. eigenvalues -- 1.28270 1.28955 1.32900 1.34073 1.35889 Alpha virt. eigenvalues -- 1.35962 1.40639 1.65367 1.74108 1.90854 Alpha virt. eigenvalues -- 2.04946 2.05953 2.38343 3.04175 3.92564 Alpha virt. eigenvalues -- 10.25176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.304496 -0.050056 -0.050976 -0.239025 -0.229648 -0.014556 2 Cu -0.050056 19.056894 0.029909 0.004863 -0.086145 -0.027899 3 Cu -0.050976 0.029909 19.088678 -0.084971 0.005928 -0.025090 4 Cu -0.239025 0.004863 -0.084971 19.294535 0.097207 -0.059869 5 Cu -0.229648 -0.086145 0.005928 0.097207 19.244935 -0.059237 6 Cu -0.014556 -0.027899 -0.025090 -0.059869 -0.059237 19.127721 7 Cu 0.019968 0.070681 0.069933 -0.073326 -0.067638 0.032736 8 Cu 0.071507 0.066282 0.067190 -0.025837 -0.023475 -0.060562 9 C 0.158820 0.010125 0.010259 0.011163 0.011103 0.002214 10 O 0.042268 -0.010942 -0.011076 -0.001959 -0.001754 -0.000456 7 8 9 10 1 Cu 0.019968 0.071507 0.158820 0.042268 2 Cu 0.070681 0.066282 0.010125 -0.010942 3 Cu 0.069933 0.067190 0.010259 -0.011076 4 Cu -0.073326 -0.025837 0.011163 -0.001959 5 Cu -0.067638 -0.023475 0.011103 -0.001754 6 Cu 0.032736 -0.060562 0.002214 -0.000456 7 Cu 18.984278 0.016468 0.000927 -0.003913 8 Cu 0.016468 18.965338 -0.002207 -0.000026 9 C 0.000927 -0.002207 5.106343 0.559974 10 O -0.003913 -0.000026 0.559974 7.529015 Mulliken atomic charges: 1 1 Cu -0.012800 2 Cu -0.063713 3 Cu -0.099785 4 Cu 0.077219 5 Cu 0.108723 6 Cu 0.084998 7 Cu -0.050113 8 Cu -0.074677 9 C 0.131279 10 O -0.101131 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.012800 2 Cu -0.063713 3 Cu -0.099785 4 Cu 0.077219 5 Cu 0.108723 6 Cu 0.084998 7 Cu -0.050113 8 Cu -0.074677 9 C 0.131279 10 O -0.101131 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cu -0.131227 2 Cu -0.071896 3 Cu -0.098733 4 Cu 0.024893 5 Cu 0.035970 6 Cu 0.073229 7 Cu 0.009085 8 Cu -0.012956 9 C 1.129631 10 O -0.957997 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.131227 2 Cu -0.071896 3 Cu -0.098733 4 Cu 0.024893 5 Cu 0.035970 6 Cu 0.073229 7 Cu 0.009085 8 Cu -0.012956 9 C 1.129631 10 O -0.957997 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3941.7360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3095 Y= -0.0765 Z= 1.3761 Tot= 1.4126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.3095 YY= -117.8041 ZZ= -115.5077 XY= 1.9165 XZ= -6.4319 YZ= -1.9056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2309 YY= -3.2636 ZZ= -0.9673 XY= 1.9165 XZ= -6.4319 YZ= -1.9056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.0203 YYY= 307.9180 ZZZ= -90.3671 XYY= -7.3565 XXY= 90.2784 XXZ= -19.5623 XZZ= 4.9818 YZZ= 90.5208 YYZ= -18.2989 XYZ= 2.6507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1188.4352 YYYY= -2882.1067 ZZZZ= -996.7382 XXXY= 155.0686 XXXZ= 131.7101 YYYX= 240.8940 YYYZ= -64.1139 ZZZX= 126.4853 ZZZY= -15.4405 XXYY= -636.7913 XXZZ= -359.9338 YYZZ= -598.6525 XXYZ= -17.4279 YYXZ= 31.7233 ZZXY= 55.5244 N-N= 2.124870911547D+03 E-N=-8.359644061158D+03 KE= 1.132121324716D+03 Exact polarizability: 282.301 -20.520 330.535 -24.788 9.371 260.971 Approx polarizability: 669.670 -34.793 769.566 -80.628 12.530 597.772 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 11 14:17:38 2008, MaxMem= 1258291200 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.21782138D-01-3.01102673D-02 5.41403065D-01 Polarizability= 2.82301235D+02-2.05199722D+01 3.30534608D+02 -2.47883115D+01 9.37111085D+00 2.60971349D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000023367 -0.000295869 -0.000166072 2 29 0.000052302 -0.000006577 -0.000163384 3 29 0.000009391 0.000042886 0.000086019 4 29 0.000096978 0.000040353 0.000131744 5 29 0.000028543 0.000014326 0.000016631 6 29 -0.000004403 0.000017870 -0.000074619 7 29 -0.000160004 -0.000127532 0.000038025 8 29 -0.000076479 0.000134765 -0.000055103 9 6 -0.000154844 0.000846230 0.000564239 10 8 0.000185149 -0.000666452 -0.000377479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846230 RMS 0.000254283 Leave Link 716 at Fri Apr 11 14:17:38 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 2 EMax= 6.39D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 2.58D-02 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 3.17D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 2 KMax= 2 EMax= 3.73D+00 Final packed hyperpolarizability: K= 1 block: 1 1 -0.560996D+02 K= 2 block: 1 2 1 0.521387D+03 2 -0.530572D+03 0.109135D+04 K= 3 block: 1 2 3 1 0.424174D+03 2 0.658971D+02 0.343563D+03 3 -0.109982D+03 0.515375D+03 -0.393586D+03 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 26 EMax= 2.05D-02 Leave Link 106 at Fri Apr 11 14:17:38 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.47701865D-02-4.87318470D-02 5.01603448D-02 Polarizability= 2.82835569D+02-2.04046134D+01 3.30981194D+02 -2.49823976D+01 1.03382048D+01 2.59272759D+02 HyperPolar =-5.60996413D+01 5.21386882D+02-5.30571858D+02 1.09135109D+03 4.24173911D+02 6.58971270D+01 3.43562624D+02-1.09981885D+02 5.15374578D+02 -3.93586406D+02 Full mass-weighted force constant matrix: Low frequencies --- -3.5419 -0.0003 0.0003 0.0004 3.4283 6.7716 Low frequencies --- 23.6383 27.0638 33.5971 Diagonal vibrational polarizability: 9.1471826 16.2372735 6.4783722 Diagonal vibrational hyperpolarizability: -83.2532408 543.0213615 -39.3540134 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 23.6193 27.0622 33.5908 Red. masses -- 22.3518 20.4696 42.9078 Frc consts -- 0.0073 0.0088 0.0285 IR Inten -- 0.0769 0.0441 0.0516 Raman Activ -- 1.6020 1.0916 1.8038 Depolar (P) -- 0.7417 0.7499 0.7188 Depolar (U) -- 0.8517 0.8571 0.8364 Atom AN X Y Z X Y Z X Y Z 1 29 0.06 -0.01 -0.04 0.08 0.00 0.12 -0.19 -0.14 0.13 2 29 0.02 0.09 -0.12 0.02 0.08 0.08 -0.06 -0.08 -0.25 3 29 0.11 0.10 0.02 0.08 -0.07 0.07 0.21 -0.07 0.15 4 29 0.05 -0.02 -0.08 0.03 -0.09 0.00 0.07 -0.01 -0.15 5 29 0.09 -0.03 -0.02 0.00 0.09 0.02 0.16 -0.02 -0.01 6 29 -0.08 0.11 0.05 -0.03 0.00 -0.04 -0.06 0.13 0.03 7 29 0.05 0.04 -0.04 0.07 0.01 0.10 -0.17 0.40 0.09 8 29 -0.11 -0.17 0.09 -0.08 -0.01 -0.11 -0.11 -0.26 0.09 9 6 -0.25 -0.17 0.18 -0.19 -0.02 -0.27 0.11 0.00 -0.06 10 8 -0.63 -0.35 0.46 -0.50 -0.04 -0.73 0.52 0.19 -0.32 4 5 6 A A A Frequencies -- 60.5183 66.8485 83.9430 Red. masses -- 61.6661 56.7311 59.9970 Frc consts -- 0.1331 0.1494 0.2491 IR Inten -- 0.0219 1.2160 0.2502 Raman Activ -- 0.6588 8.9649 0.9638 Depolar (P) -- 0.7485 0.5653 0.7490 Depolar (U) -- 0.8561 0.7223 0.8565 Atom AN X Y Z X Y Z X Y Z 1 29 -0.21 -0.02 -0.33 0.05 0.30 -0.04 -0.20 -0.01 -0.32 2 29 -0.04 -0.28 -0.03 0.23 0.01 0.31 -0.17 -0.11 0.33 3 29 0.00 0.28 -0.05 -0.20 -0.01 -0.34 0.35 0.12 -0.03 4 29 0.08 -0.09 0.10 -0.10 -0.02 -0.19 -0.04 -0.17 -0.11 5 29 0.06 0.10 0.10 0.13 -0.01 0.16 -0.10 0.18 -0.08 6 29 0.19 0.01 0.31 0.02 -0.36 0.01 -0.22 -0.01 -0.36 7 29 0.22 0.01 0.34 -0.05 0.34 0.03 0.18 0.01 0.27 8 29 -0.31 -0.01 -0.47 -0.07 -0.36 0.05 0.20 0.00 0.31 9 6 -0.04 -0.01 -0.06 0.00 0.26 -0.01 -0.10 0.00 -0.17 10 8 0.08 0.00 0.12 -0.10 0.22 0.05 0.08 0.00 0.12 7 8 9 A A A Frequencies -- 92.1495 97.3702 104.4852 Red. masses -- 62.7318 49.9113 61.8819 Frc consts -- 0.3139 0.2788 0.3980 IR Inten -- 0.0169 0.0102 0.5792 Raman Activ -- 4.5642 1.6803 6.6343 Depolar (P) -- 0.7499 0.6211 0.6740 Depolar (U) -- 0.8571 0.7663 0.8053 Atom AN X Y Z X Y Z X Y Z 1 29 0.00 0.01 0.02 0.13 -0.31 -0.07 0.07 -0.05 -0.05 2 29 0.41 -0.07 0.09 -0.09 -0.01 0.36 -0.10 -0.30 -0.02 3 29 -0.05 0.10 0.42 -0.37 -0.01 -0.04 -0.02 -0.31 0.13 4 29 -0.51 0.03 -0.20 0.15 0.10 0.10 -0.16 0.34 -0.16 5 29 0.03 -0.06 -0.53 -0.03 0.09 -0.22 0.07 0.34 0.19 6 29 0.06 -0.01 0.11 0.18 0.34 -0.12 -0.12 -0.09 0.09 7 29 0.07 0.00 0.12 0.03 0.17 -0.03 0.46 0.04 -0.31 8 29 -0.01 0.01 -0.03 -0.06 -0.22 0.04 -0.23 0.07 0.14 9 6 -0.01 0.01 -0.01 0.09 -0.35 -0.05 0.08 -0.06 -0.05 10 8 0.03 0.01 0.05 0.13 -0.33 -0.07 0.03 -0.09 -0.01 10 11 12 A A A Frequencies -- 109.2149 120.8246 123.7850 Red. masses -- 62.3330 46.5639 62.8977 Frc consts -- 0.4381 0.4005 0.5678 IR Inten -- 0.0260 0.6919 0.2673 Raman Activ -- 0.8455 4.0879 0.8979 Depolar (P) -- 0.7500 0.6201 0.7490 Depolar (U) -- 0.8571 0.7655 0.8565 Atom AN X Y Z X Y Z X Y Z 1 29 -0.27 -0.02 -0.43 -0.22 0.30 0.13 -0.02 0.01 -0.02 2 29 0.08 0.47 0.14 0.07 -0.15 -0.04 0.19 -0.25 0.13 3 29 0.10 -0.46 0.14 0.07 -0.17 -0.05 0.05 0.25 0.21 4 29 -0.01 0.29 0.15 0.13 0.17 0.10 -0.04 0.04 0.43 5 29 0.15 -0.30 0.06 -0.06 0.16 -0.18 0.41 -0.01 0.12 6 29 -0.01 0.00 -0.01 0.21 0.18 -0.12 -0.27 -0.01 -0.42 7 29 0.04 0.01 0.07 -0.01 -0.34 0.03 -0.19 -0.02 -0.28 8 29 -0.07 0.00 -0.11 -0.11 -0.32 0.08 -0.13 -0.01 -0.18 9 6 -0.05 -0.01 -0.08 -0.16 0.37 0.09 0.00 0.01 0.02 10 8 0.02 0.00 0.04 -0.13 0.38 0.07 0.00 0.01 0.01 13 14 15 A A A Frequencies -- 125.7023 153.9469 158.2861 Red. masses -- 62.7353 61.9568 57.0601 Frc consts -- 0.5840 0.8651 0.8423 IR Inten -- 0.5567 0.0017 0.0911 Raman Activ -- 10.6901 2.3396 1.1008 Depolar (P) -- 0.2209 0.7492 0.6031 Depolar (U) -- 0.3619 0.8566 0.7525 Atom AN X Y Z X Y Z X Y Z 1 29 0.09 -0.02 -0.06 0.15 0.01 0.27 0.27 -0.05 -0.15 2 29 0.29 -0.16 0.04 -0.20 -0.17 0.07 -0.02 0.07 -0.22 3 29 0.09 -0.18 -0.28 0.11 0.15 -0.18 0.21 0.09 0.09 4 29 0.32 -0.01 0.14 -0.02 0.51 -0.12 -0.10 0.24 0.34 5 29 -0.01 -0.03 -0.36 -0.03 -0.53 -0.03 -0.37 0.16 -0.06 6 29 -0.26 -0.07 0.17 -0.14 0.02 -0.19 0.21 -0.40 -0.14 7 29 -0.14 0.09 0.10 0.20 0.00 0.27 -0.13 0.15 0.10 8 29 -0.38 0.39 0.25 -0.07 0.01 -0.12 -0.10 -0.19 0.06 9 6 0.04 -0.02 -0.02 0.06 0.01 0.12 0.21 -0.13 -0.12 10 8 0.00 -0.04 0.00 -0.02 0.01 -0.02 0.02 -0.21 -0.01 16 17 18 A A A Frequencies -- 159.2931 193.4763 198.6316 Red. masses -- 57.2549 62.5277 52.4901 Frc consts -- 0.8560 1.3790 1.2202 IR Inten -- 1.4038 0.0578 0.0260 Raman Activ -- 2.2853 1.8867 54.2000 Depolar (P) -- 0.0191 0.7495 0.0183 Depolar (U) -- 0.0375 0.8568 0.0359 Atom AN X Y Z X Y Z X Y Z 1 29 0.44 0.38 -0.29 -0.07 -0.01 -0.10 0.14 -0.14 -0.09 2 29 -0.18 -0.29 -0.05 0.43 -0.07 -0.13 0.28 -0.06 -0.01 3 29 -0.02 -0.27 0.19 -0.29 0.08 0.34 0.12 -0.07 -0.25 4 29 -0.06 -0.18 0.07 0.41 0.08 -0.26 -0.29 0.16 -0.17 5 29 -0.09 -0.19 0.04 -0.40 -0.07 0.28 0.03 0.17 0.32 6 29 -0.05 0.31 0.02 -0.15 -0.01 -0.23 0.00 0.30 -0.01 7 29 -0.11 0.17 0.06 0.06 0.00 0.10 -0.34 -0.23 0.23 8 29 0.09 -0.01 -0.06 0.00 0.00 0.01 0.00 0.01 0.00 9 6 0.08 0.25 -0.06 -0.05 0.00 -0.07 0.09 -0.31 -0.05 10 8 -0.11 0.16 0.07 0.02 0.00 0.02 0.12 -0.30 -0.07 19 20 21 A A A Frequencies -- 215.0796 217.4587 271.2650 Red. masses -- 60.2965 62.3229 12.9115 Frc consts -- 1.6434 1.7364 0.5598 IR Inten -- 0.1616 0.1124 3.0685 Raman Activ -- 2.9308 11.5248 2.7106 Depolar (P) -- 0.2840 0.0988 0.7500 Depolar (U) -- 0.4424 0.1799 0.8571 Atom AN X Y Z X Y Z X Y Z 1 29 0.18 0.07 -0.11 0.00 0.02 0.00 -0.04 0.00 -0.08 2 29 -0.31 0.03 0.04 -0.08 0.04 -0.02 0.00 -0.01 0.00 3 29 -0.16 0.04 0.26 -0.02 0.04 0.07 0.00 0.02 0.00 4 29 0.27 0.19 -0.30 -0.09 -0.22 -0.16 0.00 0.00 -0.01 5 29 0.38 0.19 -0.13 0.12 -0.20 0.16 -0.01 0.00 -0.01 6 29 -0.04 -0.27 0.03 0.54 0.01 -0.35 0.00 0.00 0.00 7 29 -0.33 -0.26 0.22 -0.01 -0.01 0.00 0.00 0.00 0.00 8 29 0.00 0.02 0.00 -0.47 0.30 0.29 0.01 0.00 0.02 9 6 0.18 0.05 -0.12 0.07 0.06 -0.05 0.44 -0.01 0.83 10 8 -0.04 -0.05 0.03 -0.04 0.01 0.03 -0.16 0.00 -0.30 22 23 24 A A A Frequencies -- 272.6540 358.4548 1995.4812 Red. masses -- 13.0156 19.6052 13.3707 Frc consts -- 0.5701 1.4842 31.3690 IR Inten -- 1.8400 4.2022 1202.1701 Raman Activ -- 3.3474 11.9444 626.3783 Depolar (P) -- 0.7417 0.0862 0.7391 Depolar (U) -- 0.8517 0.1587 0.8500 Atom AN X Y Z X Y Z X Y Z 1 29 0.07 0.05 -0.04 0.11 -0.31 -0.06 0.00 0.01 0.00 2 29 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 29 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 29 0.01 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 5 29 0.01 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 6 29 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 29 0.01 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 8 29 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.77 -0.35 0.41 -0.23 0.59 0.14 0.26 -0.75 -0.14 10 8 0.28 0.11 -0.14 -0.22 0.64 0.12 -0.19 0.54 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 29 and mass 62.92960 Atom 2 has atomic number 29 and mass 62.92960 Atom 3 has atomic number 29 and mass 62.92960 Atom 4 has atomic number 29 and mass 62.92960 Atom 5 has atomic number 29 and mass 62.92960 Atom 6 has atomic number 29 and mass 62.92960 Atom 7 has atomic number 29 and mass 62.92960 Atom 8 has atomic number 29 and mass 62.92960 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Molecular mass: 531.43171 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 4751.318766565.607298063.03806 X -0.38218 0.74649 0.54469 Y 0.89793 0.43924 0.02805 Z 0.21831 -0.49981 0.83817 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01823 0.01319 0.01074 Rotational constants (GHZ): 0.37984 0.27488 0.22383 Zero-point vibrational energy 31480.6 (Joules/Mol) 7.52404 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.98 38.94 48.33 87.07 96.18 (Kelvin) 120.78 132.58 140.09 150.33 157.14 173.84 178.10 180.86 221.50 227.74 229.19 278.37 285.79 309.45 312.87 390.29 392.29 515.74 2871.05 Zero-point correction= 0.011990 (Hartree/Particle) Thermal correction to Energy= 0.030215 Thermal correction to Enthalpy= 0.031159 Thermal correction to Gibbs Free Energy= -0.041197 Sum of electronic and zero-point Energies= -1682.734994 Sum of electronic and thermal Energies= -1682.716769 Sum of electronic and thermal Enthalpies= -1682.715825 Sum of electronic and thermal Free Energies= -1682.788181 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.960 49.426 152.286 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.697 Rotational 0.889 2.981 33.886 Vibrational 17.183 43.464 73.703 Vibration 1 0.593 1.985 6.304 Vibration 2 0.593 1.984 6.034 Vibration 3 0.594 1.983 5.605 Vibration 4 0.597 1.973 4.440 Vibration 5 0.598 1.970 4.244 Vibration 6 0.601 1.960 3.797 Vibration 7 0.602 1.955 3.614 Vibration 8 0.603 1.951 3.506 Vibration 9 0.605 1.946 3.369 Vibration 10 0.606 1.942 3.283 Vibration 11 0.609 1.932 3.087 Vibration 12 0.610 1.929 3.040 Vibration 13 0.611 1.927 3.011 Vibration 14 0.619 1.898 2.623 Vibration 15 0.621 1.893 2.570 Vibration 16 0.621 1.892 2.558 Vibration 17 0.635 1.849 2.194 Vibration 18 0.637 1.842 2.146 Vibration 19 0.645 1.818 2.000 Vibration 20 0.646 1.814 1.980 Vibration 21 0.675 1.726 1.588 Vibration 22 0.676 1.724 1.579 Vibration 23 0.733 1.558 1.129 Q Log10(Q) Ln(Q) Total Bot 0.889544D+19 18.949167 43.632070 Total V=0 0.291286D+25 24.464319 56.331177 Vib (Bot) 0.325387D+04 3.512401 8.087602 Vib (Bot) 1 0.876881D+01 0.942940 2.171201 Vib (Bot) 2 0.765191D+01 0.883770 2.034956 Vib (Bot) 3 0.616235D+01 0.789746 1.818458 Vib (Bot) 4 0.341203D+01 0.533013 1.227307 Vib (Bot) 5 0.308652D+01 0.489469 1.127044 Vib (Bot) 6 0.245184D+01 0.389492 0.896838 Vib (Bot) 7 0.223037D+01 0.348376 0.802166 Vib (Bot) 8 0.210876D+01 0.324028 0.746102 Vib (Bot) 9 0.196244D+01 0.292796 0.674189 Vib (Bot) 10 0.187562D+01 0.273145 0.628940 Vib (Bot) 11 0.169103D+01 0.228152 0.525340 Vib (Bot) 12 0.164944D+01 0.217336 0.500434 Vib (Bot) 13 0.162353D+01 0.210460 0.484603 Vib (Bot) 14 0.131562D+01 0.119129 0.274306 Vib (Bot) 15 0.127789D+01 0.106492 0.245207 Vib (Bot) 16 0.126942D+01 0.103604 0.238558 Vib (Bot) 17 0.103313D+01 0.014153 0.032589 Vib (Bot) 18 0.100437D+01 0.001893 0.004359 Vib (Bot) 19 0.921555D+00 -0.035479 -0.081693 Vib (Bot) 20 0.910579D+00 -0.040682 -0.093674 Vib (Bot) 21 0.711985D+00 -0.147529 -0.339698 Vib (Bot) 22 0.707853D+00 -0.150057 -0.345518 Vib (Bot) 23 0.511861D+00 -0.290848 -0.669703 Vib (V=0) 0.106550D+10 9.027553 20.786708 Vib (V=0) 1 0.928305D+01 0.967691 2.228190 Vib (V=0) 2 0.816823D+01 0.912128 2.100253 Vib (V=0) 3 0.668260D+01 0.824945 1.899507 Vib (V=0) 4 0.394847D+01 0.596429 1.373328 Vib (V=0) 5 0.362675D+01 0.559518 1.288338 Vib (V=0) 6 0.300230D+01 0.477454 1.099379 Vib (V=0) 7 0.278572D+01 0.444938 1.024508 Vib (V=0) 8 0.266723D+01 0.426060 0.981040 Vib (V=0) 9 0.252513D+01 0.402285 0.926294 Vib (V=0) 10 0.244112D+01 0.387589 0.892458 Vib (V=0) 11 0.226340D+01 0.354762 0.816870 Vib (V=0) 12 0.222356D+01 0.347048 0.799108 Vib (V=0) 13 0.219878D+01 0.342182 0.787902 Vib (V=0) 14 0.190743D+01 0.280448 0.645755 Vib (V=0) 15 0.187222D+01 0.272357 0.627126 Vib (V=0) 16 0.186434D+01 0.270525 0.622907 Vib (V=0) 17 0.164776D+01 0.216893 0.499416 Vib (V=0) 18 0.162194D+01 0.210036 0.483625 Vib (V=0) 19 0.154846D+01 0.189899 0.437259 Vib (V=0) 20 0.153882D+01 0.187189 0.431018 Vib (V=0) 21 0.137001D+01 0.136725 0.314820 Vib (V=0) 22 0.136664D+01 0.135653 0.312352 Vib (V=0) 23 0.121554D+01 0.084770 0.195191 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.481533D+09 8.682626 19.992486 Rotational 0.567728D+07 6.754140 15.551983 Cu8CO04 IR Spectrum 1 9 322221111111111 9 57711995552220099866322 5 83175939846419472471474 X XXXXX XXX XXX X XX X X X X X X X X X X X X X X X X X X X X X Cu8CO04 Raman Spectrum 1 9 322221111111111 9 57711995552220099866322 5 83175939846419472471474 X XXXXXXXXXXXXXXXXXXXXXXX X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000040482 -0.000175828 -0.000051169 2 29 -0.000019856 0.000018669 -0.000031933 3 29 0.000021739 0.000010213 -0.000011665 4 29 -0.000014135 -0.000004253 -0.000019872 5 29 -0.000020819 0.000041430 -0.000030616 6 29 0.000044796 -0.000045400 -0.000050798 7 29 -0.000037037 -0.000025963 0.000039234 8 29 -0.000022606 0.000032241 0.000072264 9 6 0.000028711 0.000191601 0.000145843 10 8 -0.000021275 -0.000042711 -0.000061288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191601 RMS 0.000064081 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.505367D-01 2 -0.265669D-01 0.115853D+00 3 -0.157127D-01 0.141485D-01 0.344748D-01 4 -0.110015D-01 -0.126249D-01 -0.232890D-02 0.513780D-01 5 -0.853138D-02 -0.901229D-02 -0.114687D-02 -0.332882D-02 0.233866D-01 6 -0.324571D-02 -0.278916D-02 0.409025D-03 -0.492857D-02 0.359107D-03 7 0.749869D-03 -0.212366D-02 0.171383D-02 -0.192645D-02 0.115857D-03 8 -0.199135D-02 -0.800036D-02 0.803437D-02 -0.281348D-03 -0.211337D-03 9 0.243215D-02 0.124643D-01 -0.118823D-01 -0.444504D-02 -0.492539D-05 10 -0.681178D-02 0.100694D-01 -0.150717D-02 -0.153533D-02 0.302369D-03 11 0.896942D-02 -0.101830D-01 0.151220D-02 0.659375D-04 -0.162641D-02 12 -0.286367D-02 0.334484D-02 0.132931D-02 0.621909D-03 0.417742D-04 13 0.151396D-02 0.146704D-02 0.103759D-02 -0.233838D-01 0.315276D-02 14 0.268658D-02 -0.107584D-01 -0.841121D-02 0.295316D-02 0.499169D-03 15 0.244358D-02 -0.101945D-01 -0.612146D-02 0.167633D-01 -0.196419D-02 16 0.349458D-03 0.254693D-03 0.594070D-03 -0.103020D-01 0.951255D-02 17 -0.142027D-02 -0.718403D-03 0.992332D-03 0.137770D-01 -0.112244D-01 18 0.651410D-03 -0.928138D-04 0.867113D-03 -0.455287D-02 0.347766D-02 19 -0.180279D-01 0.455443D-02 0.119482D-01 -0.163970D-02 -0.129041D-02 20 0.128525D-02 0.742429D-03 -0.826318D-03 0.210969D-03 -0.636447D-03 21 0.120692D-01 -0.297666D-02 -0.716098D-02 -0.717204D-03 -0.974073D-03 22 -0.208145D-02 -0.248960D-04 -0.568052D-03 -0.108768D-02 0.185971D-02 23 0.208783D-03 -0.133559D-02 -0.186620D-03 -0.204968D-04 -0.860741D-04 24 -0.579486D-03 -0.326440D-04 -0.258186D-02 -0.328698D-03 0.980843D-03 25 -0.183909D-01 0.195912D-01 0.350704D-02 -0.825868D-03 -0.364549D-02 26 0.195891D-01 -0.674816D-01 -0.108944D-01 -0.111923D-02 0.167587D-03 27 0.347552D-02 -0.108014D-01 -0.140581D-01 -0.201493D-03 -0.861440D-03 28 0.316362D-02 0.540359D-02 0.131609D-02 0.324324D-03 0.185286D-02 29 0.577069D-02 -0.910560D-02 -0.322195D-02 0.367746D-03 -0.125637D-02 30 0.132966D-02 -0.307038D-02 0.472441D-02 0.117622D-03 0.921134D-04 6 7 8 9 10 6 0.140772D-01 7 -0.221602D-02 0.236808D-01 8 -0.440403D-03 -0.242595D-02 0.233851D-01 9 -0.509508D-02 -0.171959D-01 0.340629D-02 0.411861D-01 10 -0.136412D-02 -0.206024D-01 0.331514D-02 0.180581D-01 0.466430D-01 11 -0.273330D-04 0.304843D-02 0.447366D-03 -0.178003D-02 0.351703D-02 12 -0.150894D-02 0.149555D-01 -0.211158D-02 -0.908813D-02 -0.881515D-02 13 0.137279D-01 -0.126046D-02 0.122327D-03 0.769797D-03 -0.425310D-02 14 -0.192615D-02 0.141726D-04 -0.163449D-02 -0.405535D-04 0.133295D-03 15 -0.643988D-02 -0.121619D-02 -0.325027D-03 -0.184598D-02 -0.777987D-02 16 -0.421939D-02 0.142056D-02 0.109752D-02 0.101129D-02 -0.139589D-01 17 0.490272D-02 0.141422D-02 -0.122461D-01 -0.145384D-01 -0.145981D-01 18 -0.104941D-03 0.123264D-02 -0.100455D-01 -0.106905D-01 -0.186123D-02 19 0.134316D-02 -0.770794D-03 0.351095D-03 -0.331760D-03 0.319560D-03 20 -0.320609D-03 0.451127D-03 -0.542815D-03 -0.953722D-04 -0.287314D-02 21 -0.293344D-03 0.167572D-02 0.159457D-02 -0.125571D-02 0.347888D-02 22 0.106514D-02 -0.118628D-02 -0.185564D-03 -0.363785D-03 0.686283D-03 23 0.231438D-03 -0.203207D-03 -0.202827D-03 -0.122196D-03 0.225970D-03 24 -0.898221D-03 0.108757D-02 -0.209300D-02 -0.676405D-03 0.424165D-03 25 -0.555915D-03 -0.158753D-04 -0.712690D-03 0.144670D-03 -0.721145D-03 26 0.750399D-03 -0.115613D-02 0.286360D-03 0.665931D-03 -0.175224D-03 27 -0.257234D-03 -0.278608D-03 0.362192D-02 -0.121052D-02 -0.884803D-03 28 0.393485D-03 -0.889517D-04 0.710827D-03 -0.794739D-04 0.233874D-03 29 -0.740012D-03 0.865155D-03 -0.128091D-02 0.448934D-04 0.832241D-04 30 0.111450D-03 0.241530D-03 -0.164167D-02 0.558502D-03 0.251200D-03 11 12 13 14 15 11 0.415304D-01 12 -0.453694D-02 0.428789D-01 13 -0.354606D-03 -0.933330D-02 0.496072D-01 14 0.274147D-02 -0.331273D-03 0.554893D-02 0.410017D-01 15 -0.878863D-03 -0.118672D-01 -0.746629D-02 -0.175377D-02 0.397271D-01 16 -0.137562D-01 -0.320746D-02 0.207149D-02 -0.439608D-02 0.495298D-02 17 -0.885146D-02 -0.101343D-02 -0.438475D-02 -0.775453D-02 0.136487D-01 18 -0.644173D-03 0.264619D-02 0.359095D-02 0.126282D-01 -0.142709D-01 19 -0.426891D-02 0.613213D-02 -0.165149D-01 -0.156587D-01 -0.366752D-02 20 -0.116377D-01 0.156499D-01 -0.156568D-01 -0.126920D-01 -0.325951D-02 21 0.148707D-01 -0.166668D-01 -0.106926D-02 -0.154649D-02 0.138644D-02 22 0.243273D-02 0.261578D-02 -0.734276D-02 0.883486D-02 -0.342153D-02 23 -0.119363D-01 -0.100045D-01 0.919020D-02 -0.109497D-01 0.425109D-02 24 -0.876503D-02 -0.699354D-02 -0.115999D-02 0.180598D-02 0.221786D-03 25 -0.714597D-05 0.229665D-04 -0.106455D-02 -0.397242D-03 -0.102462D-02 26 -0.432908D-03 -0.184608D-02 0.160317D-02 -0.368027D-03 0.843450D-03 27 0.362520D-03 -0.147572D-02 -0.172903D-03 -0.161332D-03 -0.117134D-02 28 0.353310D-03 -0.128677D-03 0.626927D-03 0.281061D-03 0.416204D-03 29 -0.515356D-04 0.807366D-03 -0.688278D-03 -0.850906D-04 -0.367285D-03 30 -0.113111D-03 0.746005D-03 0.754754D-04 -0.263418D-03 0.381541D-03 16 17 18 19 20 16 0.496546D-01 17 -0.969869D-04 0.428238D-01 18 -0.170869D-01 -0.449723D-03 0.342663D-01 19 -0.140415D-02 -0.479514D-04 -0.386629D-03 0.394145D-01 20 -0.129034D-02 -0.227218D-02 0.846245D-03 0.164560D-01 0.260836D-01 21 -0.346356D-03 0.390014D-04 -0.178039D-02 -0.157131D-01 -0.110296D-01 22 -0.271696D-01 0.437908D-02 0.181167D-01 0.135337D-03 0.201285D-03 23 0.752815D-02 0.915949D-04 -0.497454D-02 -0.975924D-04 0.768431D-03 24 0.180109D-01 -0.293244D-02 -0.106043D-01 -0.345203D-03 -0.169034D-03 25 -0.787514D-03 0.213189D-02 0.289816D-03 -0.228171D-02 0.156366D-02 26 0.123125D-02 -0.183671D-03 -0.788563D-03 -0.613514D-03 0.153522D-02 27 0.321338D-03 -0.139249D-02 -0.407899D-03 0.139806D-02 -0.107799D-02 28 0.126020D-03 -0.115420D-02 0.619717D-05 0.769833D-03 -0.347978D-03 29 -0.845491D-04 0.335386D-03 0.431681D-04 0.615619D-03 -0.134858D-02 30 -0.304270D-04 0.743742D-03 0.793866D-04 -0.377334D-03 0.282282D-03 21 22 23 24 25 21 0.265233D-01 22 -0.355459D-03 0.368251D-01 23 0.300222D-04 -0.178491D-01 0.260145D-01 24 -0.172163D-03 -0.174588D-01 0.113048D-01 0.201176D-01 25 0.132077D-02 0.212576D-02 0.129360D-02 0.733286D-03 0.137917D+00 26 0.343987D-03 0.857136D-03 -0.249249D-02 -0.381036D-03 -0.317090D+00 27 -0.103918D-02 0.742542D-03 -0.664359D-03 0.285744D-02 -0.602491D-01 28 -0.343221D-03 -0.904711D-03 -0.276275D-03 -0.383748D-03 -0.115955D+00 29 -0.351542D-03 -0.505211D-03 0.128477D-03 0.281512D-03 0.297273D+00 30 0.458865D-03 -0.372516D-03 0.134869D-03 -0.127028D-02 0.558111D-01 26 27 28 29 30 26 0.939796D+00 27 0.172637D+00 0.601697D-01 28 0.296874D+00 0.558495D-01 0.111704D+00 29 -0.870827D+00 -0.161662D+00 -0.303697D+00 0.883491D+00 30 -0.161330D+00 -0.434071D-01 -0.570463D-01 0.165166D+00 0.376172D-01 Leave Link 716 at Fri Apr 11 14:17:39 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150784 RMS 0.000022493 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00000 0.00025 0.00113 0.00195 0.00406 Eigenvalues --- 0.00462 0.00851 0.01148 0.01234 0.01481 Eigenvalues --- 0.01695 0.01713 0.01870 0.01963 0.02369 Eigenvalues --- 0.02768 0.02963 0.03386 0.03632 0.04599 Eigenvalues --- 0.08653 0.09415 0.12406 1.020031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=8.154D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.829D-06. Angle between NR and scaled steps= 2.18 degrees. Angle between quadratic step and forces= 88.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00234951 RMS(Int)= 0.00058065 Iteration 2 RMS(Cart)= 0.00032062 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00001527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78207 -0.00001 0.00000 -0.00055 -0.00056 4.78151 R2 4.78369 0.00002 0.00000 0.00070 0.00071 4.78440 R3 4.87803 0.00001 0.00000 0.00171 0.00172 4.87974 R4 4.88484 -0.00001 0.00000 -0.00066 -0.00067 4.88417 R5 6.65170 0.00000 0.00000 -0.00078 -0.00078 6.65092 R6 4.69874 0.00004 0.00000 0.00020 0.00020 4.69894 R7 8.31074 0.00002 0.00000 0.00322 0.00322 8.31396 R8 3.61206 -0.00015 0.00000 -0.00175 -0.00175 3.61031 R9 5.20990 -0.00001 0.00000 0.00099 0.00099 5.21089 R10 4.73067 -0.00002 0.00000 -0.00108 -0.00108 4.72959 R11 4.62218 0.00002 0.00000 0.00128 0.00127 4.62346 R12 4.73275 -0.00001 0.00000 -0.00185 -0.00185 4.73090 R13 4.64782 0.00002 0.00000 0.00107 0.00107 4.64889 R14 4.79770 0.00003 0.00000 0.00363 0.00364 4.80134 R15 4.73735 -0.00001 0.00000 -0.00004 -0.00003 4.73732 R16 4.80353 -0.00004 0.00000 -0.00212 -0.00214 4.80139 R17 4.55101 0.00005 0.00000 0.00127 0.00126 4.55228 R18 6.75193 0.00002 0.00000 0.00707 0.00707 6.75900 R19 2.21000 0.00004 0.00000 0.00007 0.00007 2.21007 A1 1.58099 0.00000 0.00000 -0.00015 -0.00016 1.58083 A2 0.99718 0.00001 0.00000 0.00028 0.00029 0.99747 A3 2.00997 0.00001 0.00000 0.00056 0.00056 2.01052 A4 1.22535 0.00000 0.00000 -0.00078 -0.00078 1.22457 A5 1.99255 -0.00001 0.00000 -0.00182 -0.00184 1.99071 A6 1.58148 0.00000 0.00000 -0.00022 -0.00022 1.58126 A7 2.01032 0.00000 0.00000 0.00005 0.00004 2.01036 A8 1.22459 0.00001 0.00000 -0.00002 -0.00002 1.22458 A9 1.99215 -0.00001 0.00000 -0.00384 -0.00381 1.98834 A10 1.06492 -0.00001 0.00000 -0.00089 -0.00089 1.06403 A11 0.79157 0.00000 0.00000 0.00000 0.00000 0.79157 A12 2.59447 0.00000 0.00000 -0.00059 -0.00057 2.59391 A13 1.01279 0.00000 0.00000 0.00028 0.00027 1.01307 A14 2.59436 0.00001 0.00000 0.00296 0.00292 2.59728 A15 1.52597 0.00001 0.00000 0.00083 0.00083 1.52680 A16 2.65720 -0.00001 0.00000 -0.00390 -0.00390 2.65330 A17 2.10002 0.00000 0.00000 0.00307 0.00306 2.10308 A18 3.04799 0.00001 0.00000 0.00400 0.00399 3.05198 A19 1.54237 0.00000 0.00000 -0.00036 -0.00036 1.54201 A20 1.06164 0.00000 0.00000 -0.00003 -0.00003 1.06160 A21 2.08476 0.00001 0.00000 -0.00049 -0.00049 2.08427 A22 2.05355 0.00000 0.00000 -0.00060 -0.00060 2.05295 A23 1.02034 0.00001 0.00000 0.00028 0.00029 1.02062 A24 2.10519 0.00000 0.00000 -0.00053 -0.00054 2.10466 A25 1.62441 0.00000 0.00000 0.00019 0.00019 1.62461 A26 2.10304 0.00000 0.00000 0.00142 0.00143 2.10447 A27 1.08482 -0.00001 0.00000 -0.00096 -0.00097 1.08385 A28 1.06147 -0.00001 0.00000 -0.00075 -0.00076 1.06071 A29 0.75974 0.00000 0.00000 -0.00085 -0.00086 0.75888 A30 1.52557 0.00000 0.00000 -0.00097 -0.00097 1.52460 A31 3.12056 0.00003 0.00000 0.00261 0.00261 3.12317 A32 2.70763 0.00000 0.00000 0.00126 0.00126 2.70889 A33 1.66017 0.00000 0.00000 -0.00154 -0.00155 1.65863 A34 2.15237 -0.00001 0.00000 -0.00111 -0.00112 2.15125 A35 2.35476 0.00001 0.00000 0.00098 0.00099 2.35574 D1 2.34128 0.00001 0.00000 0.11601 0.11600 2.45729 D2 -2.66265 0.00000 0.00000 0.11438 0.11438 -2.54826 D3 -1.51079 -0.00001 0.00000 0.10844 0.10847 -1.40232 D4 1.18936 0.00001 0.00000 0.11907 0.11911 1.30848 D5 2.98083 0.00001 0.00000 0.11803 0.11795 3.09878 D6 -0.16066 -0.00001 0.00000 0.11310 0.11313 -0.04754 D7 -0.17141 0.00001 0.00000 0.10310 0.10307 -0.06834 D8 -0.93201 0.00000 0.00000 -0.00109 -0.00109 -0.93311 D9 0.96879 0.00000 0.00000 -0.00040 -0.00040 0.96839 D10 -1.84016 0.00000 0.00000 -0.00107 -0.00108 -1.84124 D11 0.06065 0.00000 0.00000 -0.00038 -0.00039 0.06026 D12 0.97032 -0.00001 0.00000 -0.00079 -0.00080 0.96953 D13 -0.06573 0.00000 0.00000 0.00031 0.00031 -0.06542 D14 -1.28979 0.00000 0.00000 -0.00040 -0.00041 -1.29020 D15 -0.06308 0.00000 0.00000 0.00041 0.00042 -0.06266 D16 -1.32389 0.00000 0.00000 -0.00157 -0.00158 -1.32547 D17 -0.69141 -0.00001 0.00000 -0.00229 -0.00230 -0.69372 D18 0.06332 0.00000 0.00000 -0.00030 -0.00030 0.06302 D19 0.69580 -0.00001 0.00000 -0.00102 -0.00103 0.69477 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Fri Apr 11 14:17:39 2008.